#------------------------------------------------------------------------------
#$Date: 2024-11-09 14:07:10 +0200 (Sat, 09 Nov 2024) $
#$Revision: 295862 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127559.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127559
loop_
_publ_author_name
'Pramanik, Susnata'
'Kauffmann, Brice'
'Hecht, Stefan'
'Ferrand, Yann'
'Huc, Ivan'
_publ_section_title
;
 Light-mediated chiroptical switching of an achiral foldamer host in
 presence of a carbohydrate guest.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              93
_journal_page_last               96
_journal_paper_doi               10.1039/d0cc06484j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety      'C210 H213 N40 O34 S2, 2.5(C2 H6 O S), 0.5(H2 O)'
_chemical_formula_sum            'C215 H229 N40 O37 S4.5'
_chemical_formula_weight         4109.64
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-18
_audit_creation_method
;
Olex2 1.2
(compiled May 29 2018 13:30:08 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.728(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.9797(6)
_cell_length_b                   39.0226(4)
_cell_length_c                   35.4973(5)
_cell_measurement_reflns_used    259363
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      55.572
_cell_measurement_theta_min      2.264
_cell_volume                     51795.1(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Pilatus 200K  detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            259363
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        55.572
_diffrn_reflns_theta_max         55.572
_diffrn_reflns_theta_min         2.264
_diffrn_source                   'Rigaku FRX rotating anode'
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_description       block
_exptl_crystal_F_000             17336
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.329
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5382
_refine_ls_number_reflns         65674
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.396
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1189
_refine_ls_shift/su_max          6.245
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3485
_refine_ls_wR_factor_ref         0.3867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                38239
_reflns_number_total             65674
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06484j2.cif
_cod_data_source_block           ref_sq_sq
_cod_depositor_comments
;
Adding full bibliography for 7127557--7127559.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C430 H458 N80 O74 S9'
_cod_original_formula_weight         8219.28
_cod_original_formula_moiety     '2(C210 H213 N40 O34 S2), 5(C2 H6 O S), H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               7127559
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C600-C433
 1.54 with sigma of 0.02
 C29-C27
 2.8 with sigma of 0.02
 O589-C9
 1.45 with sigma of 0.02
 O589-C22
 1.45 with sigma of 0.02
 C27-C26
 1.54 with sigma of 0.02
 C26-C22
 1.54 with sigma of 0.02
 C29-C26
 1.54 with sigma of 0.02
 C507-C23
 1.54 with sigma of 0.02
 C7-C190
 1.54 with sigma of 0.02
 C507-C478
 1.54 with sigma of 0.02
 C7-C538
 1.54 with sigma of 0.02
 C507-C79
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C27) = Uanis(C29) = Uanis(C26) = Uanis(C22) = Uanis(O589) = Uanis(C9)
4. Rigid body (RIGU) restrains
 O262, C45, C494, C569, C570
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O333, C24, C73, C345, C532, C577
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O051, C12, C433, C600
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O180, C23, C79, C478, C507
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O094, C11, C34, C158, C490, C603
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 O589, C9, C22, C26, C27, C29
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 C29, C27, C26, C22, O589, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27, C29, C26, C22, O589, C9
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 H56C, C44, C56, C568, C573, O434, C457
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
5.a Free rotating group:
 O486(H48F,H48G)
5.b Ternary CH refined with riding coordinates:
 C7(H7), C25(H25), C26(H26), C281(H281), C346(H346), C371(H371), C379(H379),
 C381(H381), C393(H393), C430(H430), C452(H452), C482(H482), C498(H498),
 C499(H499), C502(H502), C507(H507), C508(H508), C513(H513), C514(H514),
 C516(H516), C517(H517), C534(H534), C539(H539), C545(H545), C551(H551),
 C557(H557), C568(H568), C570(H570), C577(H577), C593(H593), C600(H600),
 C603(H603)
5.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C42(H42I,H42J), C272(H27D,H27E), C298(H29D,H29E), C305(H30A,
 H30B), C315(H31A,H31B), C328(H32A,H32B), C355(H35A,H35B), C368(H36A,H36B),
 C373(H37C,H37D), C378(H37A,H37B), C392(H39D,H39E), C400(H40A,H40B), C423(H42K,
 H42L), C425(H42G,H42H), C433(H43D,H43E), C459(H45A,H45B), C466(H46C,H46D),
 C468(H46A,H46B), C472(H47D,H47E), C478(H47F,H47G), C481(H48A,H48B), C490(H49A,
 H49B), C494(H49F,H49G), C504(H50D,H50E), C510(H51F,H51G), C512(H51D,H51E),
 C519(H51H,H51I), C523(H52D,H52E), C532(H53F,H53G), C538(H53D,H53E), C548(H54M,
 H54N), C553(H55D,H55E), C565(H56A,H56B), C573(H57A,H57B), C574(H57C,H57D)
5.d Aromatic/amide H refined with riding coordinates:
 N09(H09), N019(H019), N020(H020), N026(H026), N035(H035), N052(H052),
 N060(H060), N063(H063), N068(H068), N070(H070), N081(H081), N088(H088),
 N098(H098), N110(H110), N116(H116), N121(H121), N122(H122), N125(H125),
 N129(H129), N140(H140), N144(H144), N151(H151), N153(H153), N155(H155),
 N171(H171), N173(H173), N198(H198), N204(H204), N236(H236), N245(H245),
 N279(H279), N299(H299), N404(H404), C16(H16), C065(H065), C111(H111),
 C135(H135), C136(H136), C137(H137), C145(H145), C183(H183), C186(H186),
 C191(H191), C193(H193), C200(H200), C202(H202), C203(H203), C208(H208),
 C213(H213), C216(H216), C217(H217), C234(H234), C241(H241), C242(H242),
 C249(H249), C253(H253), C254(H254), C263(H263), C265(H265), C270(H270),
 C271(H271), C280(H280), C285(H285), C286(H286), C288(H288), C289(H289),
 C291(H291), C293(H293), C300(H300), C301(H301), C302(H302), C304(H304),
 C309(H309), C311(H311), C314(H314), C317(H317), C324(H324), C326(H326),
 C327(H327), C329(H329), C330(H330), C334(H334), C336(H336), C338(H338),
 C339(H339), C340(H340), C341(H341), C342(H342), C348(H348), C349(H349),
 C360(H360), C361(H361), C369(H369), C370(H370), C372(H372), C376(H376),
 C377(H377), C380(H380), C384(H384), C385(H385), C387(H387), C389(H389),
 C394(H394), C399(H399), C402(H402), C406(H406), C408(H408), C410(H410),
 C411(H411), C414(H414), C420(H420), C429(H429), C436(H436), C438(H438),
 C441(H441), C442(H442), C445(H445), C446(H446), C447(H447), C448(H448),
 C450(H450), C451(H451), C455(H455), C456(H456), C461(H461), C462(H462),
 C463(H463), C467(H467), C471(H471), C476(H476), C506(H506), C515(H515),
 C526(H526), C530(H530), C542(H542), C563(H563), C566(H566), C567(H567),
 C575(H575), C581(H581), C584(H584)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C),
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C27(H27A,H27B,
 H27C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C), C39(H39A,H39B,H39C), C44(H44A,
 H44B,H44C), C45(H45C,H45D,H45E), C50(H50A,H50B,H50C), C56(H56C,H56D,H56E),
 C62(H62A,H62B,H62C), C73(H73A,H73B,H73C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C190(H19A,H19B,H19C), C358(H35C,H35D,H35E), C421(H42A,H42B,H42C),
 C422(H42D,H42E,H42F), C427(H42M,H42N,H42O), C432(H43A,H43B,H43C), C435(H43F,
 H43G,H43H), C477(H47A,H47B,H47C), C487(H48C,H48D,H48E), C491(H49C,H49D,H49E),
 C505(H50F,H50G,H50H), C511(H51A,H51B,H51C), C522(H52A,H52B,H52C), C525(H52F,
 H52G,H52H), C527(H52I,H52J,H52K), C531(H53A,H53B,H53C), C535(H53H,H53I,H53J),
 C537(H53K,H53L,H53M), C544(H54D,H54E,H54F), C546(H54G,H54H,H54I), C547(H54J,
 H54K,H54L), C549(H54A,H54B,H54C), C550(H55A,H55B,H55C), C554(H55I,H55J,H55K),
 C556(H55F,H55G,H55H), C558(H55L,H55M,H55N), C562(H56F,H56G,H56H), C564(H56I,
 H56J,H56K), C569(H56L,H56M,H56N), C579(H57E,H57F,H57G), C583(H58A,H58B,H58C),
 C590(H59A,H59B,H59C), C594(H59G,H59H,H59I), C599(H59D,H59E,H59F), C602(H60A,
 H60B,H60C), C405(H40C,H40D,H40E), C473(H47H,H47I,H47J), C475(H47K,H47L,H47M),
 C497(H49H,H49I,H49J), C391(H39F,H39G,H39H), C576(H57H,H57I,H57J), C536(H53N,
 H53O,H53P), C560(H56O,H56P,H56Q)
5.f Idealised tetrahedral OH refined as rotating group:
 O488(H488)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_original_sample_id mol1
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.83625(5) 0.81901(5) 0.21710(5) 0.1047(5) Uani 1 1 d . . . . .
S02 S 0.69403(5) 0.85027(5) 0.06031(6) 0.1131(6) Uani 1 1 d . . . . .
S03 S 1.13633(5) 0.83437(5) 0.25379(5) 0.1129(5) Uani 1 1 d . . . . .
S06 S 1.28801(5) 0.84770(5) 0.41042(6) 0.1160(6) Uani 1 1 d . . . . .
S08 S 0.95611(7) 0.74053(7) 0.29413(12) 0.1767(12) Uani 1 1 d . . . . .
O10 O 1.02403(16) 0.97703(10) 0.46540(12) 0.1099(14) Uani 1 1 d . . . . .
O013 O 0.98869(13) 0.91480(11) 0.09677(13) 0.1045(12) Uani 1 1 d . . . . .
O014 O 1.00006(12) 0.93280(11) 0.37858(11) 0.0955(11) Uani 1 1 d . . . . .
O016 O 1.02547(11) 0.86281(11) 0.20305(12) 0.0963(11) Uani 1 1 d . . . . .
O017 O 1.05694(13) 0.85055(10) 0.50247(13) 0.0977(12) Uani 1 1 d . . . . .
O022 O 1.01409(12) 0.93974(12) 0.29569(12) 0.1037(12) Uani 1 1 d . . . . .
O023 O 0.96445(12) 0.94965(11) 0.16809(11) 0.0986(11) Uani 1 1 d . . . . .
O024 O 0.83691(12) 0.90821(12) 0.11450(12) 0.1059(12) Uani 1 1 d . . . . .
O031 O 0.35361(14) 0.96479(11) -0.02960(15) 0.1167(14) Uani 1 1 d . . . . .
O039 O 0.54339(12) 0.72600(11) 0.12213(14) 0.1124(13) Uani 1 1 d . . . . .
O046 O 1.47517(13) 0.72744(13) 0.34250(13) 0.1177(14) Uani 1 1 d . . . . .
O049 O 0.94024(15) 0.71060(11) 0.30221(15) 0.1270(15) Uani 1 1 d . . . . .
O051 O 1.12265(13) 0.93647(12) 0.16568(17) 0.1300(15) Uani 1 1 d . U . . .
O053 O 1.36857(11) 0.73120(12) 0.39070(14) 0.1109(13) Uani 1 1 d . . . . .
O056 O 1.43297(11) 0.73360(11) 0.49366(14) 0.1079(13) Uani 1 1 d . . . . .
O057 O 1.14077(13) 0.89595(11) 0.36299(14) 0.1133(13) Uani 1 1 d . . . . .
O058 O 0.84894(14) 0.76020(11) 0.02165(15) 0.1098(13) Uani 1 1 d . . . . .
O061 O 1.57694(14) 0.87285(12) 0.54083(15) 0.1232(15) Uani 1 1 d . . . . .
O066 O 1.12569(13) 0.76841(11) 0.45663(16) 0.1169(14) Uani 1 1 d . . . . .
O067 O 1.01676(13) 0.65244(10) 0.07311(14) 0.1128(13) Uani 1 1 d . . . . .
O069 O 0.41897(13) 0.85782(11) 0.04607(14) 0.1074(13) Uani 1 1 d . . . . .
O072 O 0.55272(13) 0.76755(14) -0.06946(15) 0.1199(14) Uani 1 1 d . . . . .
O078 O 1.00898(14) 0.58193(10) 0.18785(15) 0.1291(16) Uani 1 1 d . . . . .
O082 O 0.82149(13) 0.77576(13) 0.11213(14) 0.1130(14) Uani 1 1 d . . . . .
O085 O 0.93715(16) 0.94339(12) -0.01087(15) 0.1241(15) Uani 1 1 d . . . . .
O094 O 0.85227(14) 0.62697(11) 0.02514(15) 0.1238(14) Uani 1 1 d . U . . .
O095 O 1.50588(15) 0.91596(12) 0.62285(15) 0.1289(16) Uani 1 1 d . . . . .
O096 O 1.34664(14) 0.91384(12) 0.51136(16) 0.1238(15) Uani 1 1 d . . . . .
O097 O 0.92085(15) 0.81553(11) -0.02504(14) 0.1063(12) Uani 1 1 d . . . . .
O099 O 0.86943(17) 0.87836(13) 0.41532(17) 0.1264(16) Uani 1 1 d . . . . .
O105 O 0.86550(14) 0.96176(15) 0.31383(13) 0.1253(16) Uani 1 1 d . . . . .
O106 O 0.97017(15) 0.68112(11) 0.40749(15) 0.1275(16) Uani 1 1 d . . . . .
O107 O 1.06726(13) 0.97511(12) 0.23468(16) 0.1220(15) Uani 1 1 d . . . . .
O108 O 0.95317(13) 0.85120(13) 0.26802(12) 0.1154(14) Uani 1 1 d . . . . .
O128 O 0.90513(14) 0.87179(13) 0.47640(16) 0.1221(15) Uani 1 1 d . . . . .
O138 O 0.58634(15) 1.09127(12) -0.12710(17) 0.1357(16) Uani 1 1 d . . . . .
O141 O 1.63669(15) 0.97755(13) 0.4899(2) 0.154(2) Uani 1 1 d . . . . .
O143 O 1.11588(16) 0.74229(12) 0.13076(18) 0.1450(19) Uani 1 1 d . . . . .
O147 O 0.97748(16) 0.59245(11) 0.27343(17) 0.1454(19) Uani 1 1 d . . . . .
O156 O 1.15598(19) 0.76417(14) 0.36105(19) 0.1351(18) Uani 1 1 d . . . . .
O157 O 1.31076(16) 0.80905(14) 0.56346(16) 0.1310(16) Uani 1 1 d . . . . .
O161 O 1.12103(15) 0.58860(13) 0.31664(18) 0.1410(18) Uani 1 1 d . . . . .
O174 O 0.68720(17) 1.00563(13) -0.08400(18) 0.1360(17) Uani 1 1 d . . . . .
O179 O 0.62736(14) 0.72750(15) 0.04218(18) 0.1413(18) Uani 1 1 d . . . . .
O180 O 1.12376(14) 0.63760(13) 0.4457(2) 0.160(2) Uani 1 1 d . U . . .
O190 O 1.25668(15) 0.88586(14) 0.56238(18) 0.1408(19) Uani 1 1 d . . . . .
O220 O 1.07064(14) 0.84697(14) 0.00276(19) 0.1340(17) Uani 1 1 d . . . . .
O232 O 0.75495(14) 0.91890(15) -0.05818(17) 0.1319(16) Uani 1 1 d . . . . .
O243 O 0.90784(15) 0.96387(15) 0.23556(15) 0.1286(17) Uani 1 1 d . . . . .
O244 O 0.47354(15) 1.05772(13) -0.09451(17) 0.1396(18) Uani 1 1 d . . . . .
O246 O 1.33523(17) 0.95169(15) 0.61467(17) 0.1392(18) Uani 1 1 d . . . . .
O255 O 0.86623(16) 0.76809(15) 0.35123(17) 0.1400(17) Uani 1 1 d . . . . .
O262 O 1.33632(15) 0.69702(15) 0.5504(2) 0.1520(19) Uani 1 1 d . U . . .
O266 O 1.10642(17) 0.86666(14) 0.05884(18) 0.1275(16) Uani 1 1 d . . . . .
O278 O 1.53613(16) 1.02681(15) 0.6074(2) 0.160(2) Uani 1 1 d . . . . .
O333 O 0.8591(2) 0.60102(15) 0.14764(18) 0.179(2) Uani 1 1 d . U . . .
O353 O 1.4498(2) 0.81876(18) 0.67592(19) 0.170(2) Uani 1 1 d . . . . .
O359 O 1.56994(17) 0.87996(17) 0.3971(2) 0.154(2) Uani 1 1 d . . . . .
O366 O 1.35158(19) 0.87671(18) 0.69429(18) 0.163(2) Uani 1 1 d . . . . .
O382 O 0.4279(2) 0.92121(18) -0.1155(2) 0.184(3) Uani 1 1 d . . . . .
O403 O 0.69769(19) 0.8310(3) -0.1033(2) 0.195(3) Uani 1 1 d . . . . .
O417 O 0.65453(17) 0.93211(17) -0.0204(2) 0.165(2) Uani 1 1 d . . . . .
O428 O 0.6006(2) 0.8741(2) -0.21301(18) 0.183(3) Uani 1 1 d . . . . .
O434 O 1.4464(2) 1.0197(2) 0.6826(2) 0.207(3) Uani 1 1 d . U . . .
O449 O 0.5588(2) 0.8485(2) -0.20188(19) 0.175(3) Uani 1 1 d . . . . .
O453 O 0.64674(18) 0.7148(3) -0.1165(2) 0.172(3) Uani 1 1 d . . . . .
O454 O 1.4728(2) 0.7762(2) 0.6598(2) 0.171(2) Uani 1 1 d . . . . .
O488 O 0.5245(3) 0.9684(3) -0.1581(3) 0.247(5) Uani 1 1 d . . . . .
H488 H 0.514767 0.977947 -0.144174 0.370 Uiso 1 1 calc GR . . . .
O589 O 0.7055(5) 0.9427(4) -0.1727(5) 0.385(7) Uani 1 1 d D U . . .
N09 N 0.99879(14) 0.87408(11) 0.37666(13) 0.0855(12) Uani 1 1 d . . . . .
H09 H 0.983851 0.857479 0.368209 0.103 Uiso 1 1 calc R . . . .
N12 N 1.03886(13) 0.83057(11) 0.39244(13) 0.0820(12) Uani 1 1 d . . . . .
N015 N 1.05731(15) 0.85284(12) 0.12093(14) 0.0838(12) Uani 1 1 d . . . . .
N018 N 0.97012(17) 0.88505(11) 0.46161(13) 0.0887(13) Uani 1 1 d . . . . .
N019 N 0.98663(14) 0.85627(12) 0.09875(14) 0.0871(13) Uani 1 1 d . . . . .
H019 H 1.000065 0.838534 0.106708 0.105 Uiso 1 1 calc R . . . .
N020 N 1.06165(15) 0.91833(13) 0.22680(14) 0.0938(14) Uani 1 1 d . . . . .
H020 H 1.072427 0.898860 0.231101 0.113 Uiso 1 1 calc R . . . .
N021 N 0.94289(15) 0.81645(12) 0.08167(14) 0.0848(12) Uani 1 1 d . . . . .
N026 N 1.07437(13) 0.78279(12) 0.40560(15) 0.0887(13) Uani 1 1 d . . . . .
H026 H 1.057272 0.773873 0.385885 0.106 Uiso 1 1 calc R . . . .
N027 N 1.43306(15) 0.79557(14) 0.40364(15) 0.0964(14) Uani 1 1 d . . . . .
N029 N 1.06348(15) 0.71875(12) 0.38176(17) 0.0906(13) Uani 1 1 d . . . . .
N030 N 0.90449(15) 0.71251(13) 0.18550(17) 0.0955(14) Uani 1 1 d . . . . .
N032 N 0.91514(15) 0.70841(12) 0.08793(16) 0.0913(13) Uani 1 1 d . . . . .
N034 N 0.92797(16) 0.87523(13) 0.35423(13) 0.0880(13) Uani 1 1 d . . . . .
N035 N 0.97544(14) 0.79583(12) 0.01323(14) 0.0884(13) Uani 1 1 d . . . . .
H035 H 0.997085 0.802477 0.025581 0.106 Uiso 1 1 calc R . . . .
N036 N 0.90140(15) 0.82238(14) 0.15513(14) 0.0898(13) Uani 1 1 d . . . . .
N040 N 1.36378(14) 0.79729(12) 0.48153(18) 0.0957(14) Uani 1 1 d . . . . .
N041 N 0.95411(15) 0.67081(12) 0.13132(18) 0.0952(14) Uani 1 1 d . . . . .
N042 N 0.95474(16) 0.78543(13) 0.41210(15) 0.0913(13) Uani 1 1 d . . . . .
N047 N 0.56441(15) 0.79102(14) 0.03963(16) 0.0995(14) Uani 1 1 d . . . . .
N048 N 1.02743(16) 0.68218(12) 0.33499(18) 0.0967(14) Uani 1 1 d . . . . .
N050 N 1.02778(16) 0.75784(12) 0.06608(16) 0.0951(14) Uani 1 1 d . . . . .
N052 N 0.90415(15) 0.77117(13) 0.06554(15) 0.0922(13) Uani 1 1 d . . . . .
H052 H 0.922464 0.760631 0.081818 0.111 Uiso 1 1 calc R . . . .
N055 N 1.48484(14) 0.84211(13) 0.56037(16) 0.0960(14) Uani 1 1 d . . . . .
N059 N 1.04991(16) 0.65719(12) 0.24024(17) 0.1000(15) Uani 1 1 d . . . . .
N060 N 1.45574(15) 0.78108(12) 0.53313(15) 0.0944(14) Uani 1 1 d . . . . .
H060 H 1.452246 0.794062 0.550974 0.113 Uiso 1 1 calc R . . . .
N062 N 1.07781(19) 0.81121(16) 0.31631(17) 0.1085(17) Uani 1 1 d . . . . .
N063 N 1.02542(14) 0.91930(13) 0.20857(14) 0.0905(13) Uani 1 1 d . . . . .
H063 H 1.013960 0.938401 0.204327 0.109 Uiso 1 1 calc R . . . .
N068 N 1.00414(14) 0.82586(11) 0.46261(13) 0.0865(13) Uani 1 1 d . . . . .
H068 H 0.982137 0.830819 0.449340 0.104 Uiso 1 1 calc R . . . .
N070 N 1.08355(14) 0.79113(12) 0.11708(14) 0.0948(14) Uani 1 1 d . . . . .
H070 H 1.062204 0.798625 0.104888 0.114 Uiso 1 1 calc R . . . .
N071 N 1.47732(16) 0.83476(14) 0.40731(15) 0.0986(14) Uani 1 1 d . . . . .
N075 N 1.00354(17) 0.85777(12) 0.01019(15) 0.0893(13) Uani 1 1 d . . . . .
N076 N 1.12925(14) 0.90720(14) 0.25926(15) 0.0991(15) Uani 1 1 d . . . . .
N077 N 0.93512(16) 0.66740(12) 0.22247(17) 0.0967(14) Uani 1 1 d . . . . .
N081 N 1.37939(14) 0.77984(13) 0.42861(16) 0.1013(15) Uani 1 1 d . . . . .
H081 H 1.391519 0.798541 0.432351 0.122 Uiso 1 1 calc R . . . .
N088 N 1.10168(16) 0.74985(15) 0.31246(18) 0.1135(17) Uani 1 1 d . . . . .
H088 H 1.082440 0.759514 0.296849 0.136 Uiso 1 1 calc R . . . .
N098 N 0.87811(15) 0.75996(15) 0.15207(15) 0.1016(15) Uani 1 1 d . . . . .
H098 H 0.898513 0.769171 0.164935 0.122 Uiso 1 1 calc R . . . .
N104 N 1.0786(2) 0.86754(15) 0.0299(2) 0.1070(16) Uani 1 1 d . . . . .
N110 N 0.95129(19) 0.90867(16) 0.26259(16) 0.1064(16) Uani 1 1 d . . . . .
H110 H 0.962166 0.928063 0.265705 0.128 Uiso 1 1 calc R . . . .
N116 N 0.98894(17) 0.64996(12) 0.28649(19) 0.1049(16) Uani 1 1 d . . . . .
H116 H 0.981442 0.669895 0.276841 0.126 Uiso 1 1 calc R . . . .
N118 N 1.07800(17) 0.70238(13) 0.27779(19) 0.1048(16) Uani 1 1 d . . . . .
N121 N 1.52141(16) 0.87386(15) 0.41602(18) 0.1167(17) Uani 1 1 d . . . . .
H121 H 1.509394 0.885117 0.427766 0.140 Uiso 1 1 calc R . . . .
N122 N 0.89918(16) 0.81651(15) 0.35897(15) 0.1017(15) Uani 1 1 d . . . . .
H122 H 0.920875 0.823589 0.369685 0.122 Uiso 1 1 calc R . . . .
N125 N 1.35372(14) 0.81880(13) 0.53603(17) 0.0973(14) Uani 1 1 d . . . . .
H125 H 1.372541 0.830602 0.538457 0.117 Uiso 1 1 calc R . . . .
N129 N 0.47240(15) 0.86201(13) 0.03446(16) 0.1043(15) Uani 1 1 d . . . . .
H129 H 0.483677 0.875742 0.024183 0.125 Uiso 1 1 calc R . . . .
N130 N 0.84646(18) 0.89361(16) 0.21689(14) 0.1038(16) Uani 1 1 d . . . . .
N131 N 0.95180(19) 0.85823(16) 0.17641(16) 0.1150(18) Uani 1 1 d . . . . .
N140 N 0.71105(17) 0.91444(16) -0.03209(16) 0.1084(16) Uani 1 1 d . . . . .
H140 H 0.701986 0.902463 -0.017748 0.130 Uiso 1 1 calc R . . . .
N142 N 0.45311(15) 0.92041(14) -0.00258(18) 0.1083(16) Uani 1 1 d . . . . .
N144 N 0.54614(17) 0.82230(17) -0.09483(17) 0.1136(17) Uani 1 1 d . . . . .
H144 H 0.556574 0.836899 -0.105116 0.136 Uiso 1 1 calc R . . . .
N151 N 1.29124(17) 0.89118(14) 0.52397(17) 0.1099(16) Uani 1 1 d . . . . .
H151 H 1.294585 0.885697 0.502107 0.132 Uiso 1 1 calc R . . . .
N153 N 1.45763(17) 0.88049(12) 0.60815(16) 0.0999(15) Uani 1 1 d . . . . .
H153 H 1.445564 0.865559 0.590849 0.120 Uiso 1 1 calc R . . . .
N155 N 0.99468(17) 0.63880(12) 0.1779(2) 0.1091(16) Uani 1 1 d . . . . .
H155 H 1.002218 0.658493 0.188392 0.131 Uiso 1 1 calc R . . . .
N162 N 1.25422(14) 0.84827(13) 0.47008(19) 0.1020(15) Uani 1 1 d . . . . .
N171 N 1.39068(18) 0.85769(14) 0.60210(17) 0.1053(16) Uani 1 1 d . . . . .
H171 H 1.399210 0.853136 0.583567 0.126 Uiso 1 1 calc R . . . .
N173 N 0.69455(19) 0.94472(16) -0.04891(18) 0.1166(17) Uani 1 1 d . . . . .
H173 H 0.702802 0.957916 -0.062973 0.140 Uiso 1 1 calc R . . . .
N175 N 0.51713(16) 0.82611(13) 0.03976(16) 0.0997(15) Uani 1 1 d . . . . .
N176 N 1.52804(17) 0.95854(15) 0.5123(2) 0.1152(17) Uani 1 1 d . . . . .
N178 N 1.42262(16) 0.76360(13) 0.58275(19) 0.1049(16) Uani 1 1 d . . . . .
N181 N 0.73723(14) 0.86134(16) 0.01124(19) 0.1067(16) Uani 1 1 d . . . . .
N184 N 0.89541(19) 0.88618(15) 0.4445(2) 0.1024(16) Uani 1 1 d . . . . .
N189 N 1.54051(17) 0.92704(16) 0.4646(2) 0.1138(17) Uani 1 1 d . . . . .
N198 N 0.91444(19) 0.90650(18) 0.24716(15) 0.1091(17) Uani 1 1 d . . . . .
H198 H 0.903959 0.887064 0.245957 0.131 Uiso 1 1 calc R . . . .
N204 N 0.61692(16) 0.78053(17) 0.01273(19) 0.1077(16) Uani 1 1 d . . . . .
H204 H 0.603514 0.798304 0.009819 0.129 Uiso 1 1 calc R . . . .
N230 N 1.0265(2) 0.84763(19) 0.29405(17) 0.123(2) Uani 1 1 d . . . . .
N231 N 1.45491(19) 0.98135(13) 0.57775(17) 0.1121(17) Uani 1 1 d . . . . .
N235 N 0.47144(17) 0.96531(15) -0.03269(19) 0.1204(18) Uani 1 1 d . . . . .
N236 N 1.51206(18) 0.98677(15) 0.5593(2) 0.123(2) Uani 1 1 d . . . . .
H236 H 1.493035 0.974655 0.548906 0.148 Uiso 1 1 calc R . . . .
N238 N 0.63847(17) 0.8079(2) -0.0309(2) 0.1179(19) Uani 1 1 d . . . . .
N239 N 0.58562(16) 0.80427(19) -0.1387(2) 0.1205(19) Uani 1 1 d . . . . .
N245 N 1.31354(19) 0.91361(15) 0.5495(2) 0.1253(19) Uani 1 1 d . . . . .
H245 H 1.309588 0.920859 0.570390 0.150 Uiso 1 1 calc R . . . .
N250 N 0.55494(19) 1.01189(15) -0.06897(18) 0.1181(18) Uani 1 1 d . . . . .
N279 N 0.49254(18) 1.00695(15) -0.0614(2) 0.127(2) Uani 1 1 d . . . . .
H279 H 0.510924 0.993701 -0.053987 0.153 Uiso 1 1 calc R . . . .
N295 N 1.3990(2) 0.95482(16) 0.5623(2) 0.138(2) Uani 1 1 d . . . . .
N299 N 0.65575(18) 0.8398(3) -0.0737(3) 0.143(3) Uani 1 1 d . . . . .
H299 H 0.638830 0.853285 -0.073257 0.172 Uiso 1 1 calc R . . . .
N343 N 0.52640(18) 0.8874(2) -0.1143(2) 0.129(2) Uani 1 1 d . . . . .
N356 N 1.4466(3) 0.7909(2) 0.6597(2) 0.142(3) Uani 1 1 d . . . . .
N364 N 0.6114(3) 0.98491(18) -0.0565(2) 0.158(3) Uani 1 1 d . . . . .
N388 N 0.6360(3) 0.8969(3) -0.1243(2) 0.144(3) Uani 1 1 d . . . . .
N404 N 0.5708(3) 0.9290(2) -0.1385(2) 0.149(3) Uani 1 1 d . . . . .
H404 H 0.577884 0.909653 -0.126842 0.179 Uiso 1 1 calc R . . . .
N444 N 0.5897(3) 0.8487(3) -0.2005(2) 0.152(3) Uani 1 1 d . . . . .
C1 C 0.8319(3) 1.0197(3) 0.3370(4) 0.213(6) Uani 1 1 d . . . . .
H1A H 0.824534 0.996603 0.339370 0.319 Uiso 1 1 calc GR . . . .
H1B H 0.811496 1.034614 0.330201 0.319 Uiso 1 1 calc GR . . . .
H1C H 0.849373 1.026770 0.362158 0.319 Uiso 1 1 calc GR . . . .
C2 C 0.8415(4) 0.9676(3) -0.0340(4) 0.220(5) Uani 1 1 d . . . . .
H2A H 0.835325 0.944619 -0.029326 0.330 Uiso 1 1 calc GR . . . .
H2B H 0.833198 0.971950 -0.062464 0.330 Uiso 1 1 calc GR . . . .
H2C H 0.830504 0.983493 -0.021333 0.330 Uiso 1 1 calc GR . . . .
C3 C 0.8953(4) 0.9810(4) 0.0273(4) 0.264(8) Uani 1 1 d . . . . .
H3A H 0.897547 0.960510 0.043052 0.397 Uiso 1 1 calc GR . . . .
H3B H 0.878343 0.996112 0.032316 0.397 Uiso 1 1 calc GR . . . .
H3C H 0.918081 0.992167 0.034761 0.397 Uiso 1 1 calc GR . . . .
C5 C 1.7192(3) 0.9840(3) 0.4629(5) 0.230(6) Uani 1 1 d . . . . .
H5A H 1.719453 0.960472 0.455220 0.346 Uiso 1 1 calc GR . . . .
H5B H 1.743155 0.991474 0.477533 0.346 Uiso 1 1 calc GR . . . .
H5C H 1.709013 0.997875 0.439277 0.346 Uiso 1 1 calc GR . . . .
C6 C 1.1118(5) 1.0274(3) 0.1366(6) 0.313(11) Uani 1 1 d . . . . .
H6A H 1.109711 1.028138 0.108853 0.469 Uiso 1 1 calc GR . . . .
H6B H 1.122146 1.048450 0.149590 0.469 Uiso 1 1 calc GR . . . .
H6C H 1.088448 1.024623 0.138242 0.469 Uiso 1 1 calc GR . . . .
C7 C 0.6707(4) 0.6608(5) -0.0819(7) 0.258(8) Uani 1 1 d D . . . .
H7 H 0.693321 0.672535 -0.067849 0.309 Uiso 1 1 calc R . . . .
C8 C 0.9304(4) 0.6052(3) 0.3417(4) 0.243(7) Uani 1 1 d . . . . .
H8A H 0.912744 0.599350 0.353226 0.364 Uiso 1 1 calc GR . . . .
H8B H 0.940702 0.584587 0.335742 0.364 Uiso 1 1 calc GR . . . .
H8C H 0.919279 0.617919 0.317279 0.364 Uiso 1 1 calc GR . . . .
C9 C 0.6851(10) 0.9216(9) -0.1571(10) 0.385(7) Uani 1 1 d D U . . .
C10 C 0.2613(2) 0.9459(3) -0.0327(4) 0.213(6) Uani 1 1 d . . . . .
H10A H 0.239304 0.958519 -0.042767 0.319 Uiso 1 1 calc GR . . . .
H10B H 0.267777 0.942422 -0.004257 0.319 Uiso 1 1 calc GR . . . .
H10C H 0.258321 0.924108 -0.046051 0.319 Uiso 1 1 calc GR . . . .
C11 C 0.7761(6) 0.6052(5) -0.0675(5) 0.382(10) Uani 1 1 d . U . . .
H11A H 0.763295 0.623343 -0.060390 0.573 Uiso 1 1 calc GR . . . .
H11B H 0.760593 0.585842 -0.077048 0.573 Uiso 1 1 calc GR . . . .
H11C H 0.784381 0.612952 -0.088406 0.573 Uiso 1 1 calc GR . . . .
C12 C 1.1526(3) 0.9824(3) 0.1250(4) 0.206(5) Uani 1 1 d . U . . .
H12A H 1.176585 0.990768 0.131510 0.309 Uiso 1 1 calc GR . . . .
H12B H 1.138007 0.990517 0.098840 0.309 Uiso 1 1 calc GR . . . .
H12C H 1.152786 0.957814 0.125118 0.309 Uiso 1 1 calc GR . . . .
C14 C 1.3528(4) 0.8317(4) 0.7601(4) 0.242(6) Uani 1 1 d . . . . .
H14A H 1.356886 0.815036 0.742305 0.363 Uiso 1 1 calc GR . . . .
H14B H 1.347793 0.820302 0.781401 0.363 Uiso 1 1 calc GR . . . .
H14C H 1.373803 0.845719 0.771300 0.363 Uiso 1 1 calc GR . . . .
C15 C 1.6616(3) 0.9214(3) 0.5852(5) 0.242(7) Uani 1 1 d . . . . .
H15A H 1.649906 0.943125 0.577713 0.363 Uiso 1 1 calc GR . . . .
H15B H 1.683021 0.921077 0.578825 0.363 Uiso 1 1 calc GR . . . .
H15C H 1.667660 0.917917 0.613647 0.363 Uiso 1 1 calc GR . . . .
C16 C 0.6591(4) 0.7861(6) -0.1978(4) 0.203(6) Uani 1 1 d . . . . .
H16 H 0.676270 0.783149 -0.209646 0.243 Uiso 1 1 calc R . . . .
C17 C 0.7612(3) 1.0190(3) -0.0676(5) 0.216(6) Uani 1 1 d . . . . .
H17A H 0.770681 1.041673 -0.060492 0.324 Uiso 1 1 calc GR . . . .
H17B H 0.780068 1.003650 -0.067016 0.324 Uiso 1 1 calc GR . . . .
H17C H 0.750560 1.011441 -0.048597 0.324 Uiso 1 1 calc GR . . . .
C20 C 0.7447(4) 0.9395(3) 0.0760(4) 0.244(7) Uani 1 1 d . . . . .
H20A H 0.734194 0.928059 0.050573 0.366 Uiso 1 1 calc GR . . . .
H20B H 0.733571 0.961443 0.074883 0.366 Uiso 1 1 calc GR . . . .
H20C H 0.741139 0.925879 0.096828 0.366 Uiso 1 1 calc GR . . . .
C22 C 0.7405(5) 0.9247(5) -0.1637(7) 0.385(7) Uani 1 1 d D U . . .
H22A H 0.736284 0.904493 -0.180648 0.462 Uiso 1 1 calc R . . . .
H22B H 0.748274 0.916790 -0.135994 0.462 Uiso 1 1 calc R . . . .
C23 C 1.1473(3) 0.5840(3) 0.4988(5) 0.231(5) Uani 1 1 d D U . . .
H23A H 1.149997 0.583213 0.526774 0.346 Uiso 1 1 calc GR . . . .
H23B H 1.151067 0.561564 0.490015 0.346 Uiso 1 1 calc GR . . . .
H23C H 1.123605 0.591683 0.483226 0.346 Uiso 1 1 calc GR . . . .
C24 C 0.8284(7) 0.5531(5) 0.0840(5) 0.351(9) Uani 1 1 d . U . . .
H24A H 0.826171 0.576966 0.077062 0.526 Uiso 1 1 calc GR . . . .
H24B H 0.810076 0.540377 0.063931 0.526 Uiso 1 1 calc GR . . . .
H24C H 0.851456 0.544958 0.085433 0.526 Uiso 1 1 calc GR . . . .
C025 C 0.9433(2) 0.90531(18) 0.35477(17) 0.0966(19) Uani 1 1 d . . . . .
C25 C 1.3195(5) 0.8555(4) 0.7354(4) 0.220(6) Uani 1 1 d . . . . .
H25 H 1.321040 0.878566 0.746745 0.264 Uiso 1 1 calc R . . . .
C26 C 0.7717(5) 0.9445(6) -0.1690(6) 0.385(7) Uani 1 1 d D U . . .
H26 H 0.776533 0.965178 -0.152289 0.462 Uiso 1 1 calc R . . . .
C27 C 0.7500(5) 0.9544(5) -0.2141(6) 0.385(7) Uani 1 1 d D U . . .
H27A H 0.742325 0.977836 -0.215360 0.577 Uiso 1 1 calc GR . . . .
H27B H 0.729404 0.939786 -0.224446 0.577 Uiso 1 1 calc GR . . . .
H27C H 0.764861 0.951620 -0.229963 0.577 Uiso 1 1 calc GR . . . .
C028 C 0.9838(2) 0.90644(17) 0.37138(16) 0.0866(16) Uani 1 1 d . . . . .
C29 C 0.8086(5) 0.9229(5) -0.1595(6) 0.385(7) Uani 1 1 d D U . . .
H29A H 0.807925 0.910712 -0.183295 0.577 Uiso 1 1 calc GR . . . .
H29B H 0.811032 0.906842 -0.138221 0.577 Uiso 1 1 calc GR . . . .
H29C H 0.828567 0.938334 -0.151497 0.577 Uiso 1 1 calc GR . . . .
C033 C 0.90892(18) 0.80688(14) 0.06489(17) 0.0794(14) Uani 1 1 d . . . . .
C34 C 0.7983(5) 0.5743(4) 0.0008(5) 0.293(6) Uani 1 1 d . U . . .
H34A H 0.787029 0.589404 0.014016 0.440 Uiso 1 1 calc GR . . . .
H34B H 0.819126 0.564231 0.020373 0.440 Uiso 1 1 calc GR . . . .
H34C H 0.781884 0.556595 -0.012938 0.440 Uiso 1 1 calc GR . . . .
C037 C 1.04399(19) 0.88355(16) 0.12099(17) 0.0887(16) Uani 1 1 d . . . . .
C39 C 0.6674(5) 0.6346(5) -0.0507(7) 0.297(11) Uani 1 1 d . . . . .
H39A H 0.649692 0.642389 -0.040093 0.445 Uiso 1 1 calc GR . . . .
H39B H 0.690025 0.632461 -0.029138 0.445 Uiso 1 1 calc GR . . . .
H39C H 0.660376 0.612751 -0.063442 0.445 Uiso 1 1 calc GR . . . .
C42 C 1.2605(5) 0.7480(6) 0.2474(4) 0.351(15) Uani 1 1 d . . . . .
H42I H 1.253064 0.725895 0.234791 0.422 Uiso 1 1 calc R . . . .
H42J H 1.271592 0.760037 0.230954 0.422 Uiso 1 1 calc R . . . .
C043 C 1.03440(18) 0.86444(15) 0.39360(16) 0.0824(15) Uani 1 1 d . . . . .
C044 C 1.0252(2) 0.85245(14) 0.48174(19) 0.0887(17) Uani 1 1 d . . . . .
C44 C 1.4547(5) 1.0073(5) 0.7666(5) 0.295(7) Uani 1 1 d . U . . .
H44A H 1.464526 1.006489 0.795485 0.443 Uiso 1 1 calc GR . . . .
H44B H 1.461954 0.987268 0.755774 0.443 Uiso 1 1 calc GR . . . .
H44C H 1.429078 1.008034 0.757834 0.443 Uiso 1 1 calc GR . . . .
C045 C 1.00826(19) 0.8893(2) 0.19746(17) 0.0929(17) Uani 1 1 d . . . . .
C45 C 1.2655(3) 0.6706(4) 0.5050(6) 0.292(8) Uani 1 1 d . U . . .
H45C H 1.270608 0.691387 0.520457 0.437 Uiso 1 1 calc GR . . . .
H45D H 1.247993 0.657559 0.511638 0.437 Uiso 1 1 calc GR . . . .
H45E H 1.256418 0.676060 0.476813 0.437 Uiso 1 1 calc GR . . . .
C50 C 0.3747(5) 0.9127(4) -0.1961(5) 0.315(11) Uani 1 1 d . . . . .
H50A H 0.389661 0.894282 -0.198693 0.472 Uiso 1 1 calc GR . . . .
H50B H 0.356473 0.917130 -0.221788 0.472 Uiso 1 1 calc GR . . . .
H50C H 0.363645 0.906334 -0.177067 0.472 Uiso 1 1 calc GR . . . .
C054 C 0.9711(2) 0.94759(16) 0.45349(17) 0.0968(18) Uani 1 1 d . . . . .
C56 C 1.5043(6) 1.0561(6) 0.7830(5) 0.396(12) Uani 1 1 d . U . . .
H56C H 1.510125 1.044516 0.808427 0.593 Uiso 1 1 calc GR U . . .
H56D H 1.500539 1.080009 0.786551 0.593 Uiso 1 1 calc GR . . . .
H56E H 1.523528 1.053453 0.773094 0.593 Uiso 1 1 calc GR . . . .
C62 C 0.3775(5) 0.9790(4) -0.1992(7) 0.395(17) Uani 1 1 d . . . . .
H62A H 0.392930 0.997750 -0.199588 0.592 Uiso 1 1 calc GR . . . .
H62B H 0.362722 0.985431 -0.184161 0.592 Uiso 1 1 calc GR . . . .
H62C H 0.362699 0.973305 -0.226274 0.592 Uiso 1 1 calc GR . . . .
C064 C 1.0083(2) 0.94670(17) 0.46627(17) 0.0940(18) Uani 1 1 d . . . . .
C065 C 1.02660(19) 0.91616(14) 0.47764(16) 0.0903(17) Uani 1 1 d . . . . .
H065 H 1.051450 0.915256 0.487617 0.108 Uiso 1 1 calc R . . . .
C73 C 0.8273(7) 0.5158(4) 0.1268(6) 0.377(9) Uani 1 1 d . U . . .
H73A H 0.819012 0.504342 0.101200 0.565 Uiso 1 1 calc GR . . . .
H73B H 0.813099 0.508878 0.142279 0.565 Uiso 1 1 calc GR . . . .
H73C H 0.851895 0.509829 0.141033 0.565 Uiso 1 1 calc GR . . . .
C073 C 0.99703(18) 0.74108(15) 0.04335(18) 0.0869(16) Uani 1 1 d . . . . .
C074 C 1.0998(2) 0.91044(16) 0.1511(2) 0.1021(19) Uani 1 1 d . . . . .
C78 C 1.2844(5) 0.8370(7) 0.7318(8) 0.44(2) Uani 1 1 d . . . . .
H78A H 1.273890 0.847880 0.749268 0.666 Uiso 1 1 calc GR . . . .
H78B H 1.289351 0.813446 0.739550 0.666 Uiso 1 1 calc GR . . . .
H78C H 1.268025 0.838216 0.704511 0.666 Uiso 1 1 calc GR . . . .
C79 C 1.1941(5) 0.6159(3) 0.5411(5) 0.334(8) Uani 1 1 d D U . . .
H79A H 1.210791 0.634122 0.543392 0.502 Uiso 1 1 calc GR . . . .
H79B H 1.206730 0.595846 0.554484 0.502 Uiso 1 1 calc GR . . . .
H79C H 1.177221 0.622711 0.553303 0.502 Uiso 1 1 calc GR . . . .
C079 C 0.92460(19) 0.67477(15) 0.0994(2) 0.0916(17) Uani 1 1 d . . . . .
C080 C 0.95048(19) 0.84984(16) 0.08228(16) 0.0839(15) Uani 1 1 d . . . . .
C083 C 1.0055(2) 0.88640(14) 0.47327(16) 0.0860(16) Uani 1 1 d . . . . .
C084 C 0.9689(2) 0.76000(16) 0.01694(19) 0.0930(17) Uani 1 1 d . . . . .
C086 C 1.1169(2) 0.87782(17) 0.15288(19) 0.0989(18) Uani 1 1 d . . . . .
C087 C 0.9923(2) 0.73439(16) 0.4339(2) 0.0981(19) Uani 1 1 d . . . . .
C089 C 0.96883(17) 0.89010(16) 0.17930(16) 0.0864(16) Uani 1 1 d . . . . .
C090 C 0.49020(18) 0.83221(16) 0.0506(2) 0.0921(17) Uani 1 1 d . . . . .
C091 C 1.0039(2) 0.88665(19) 0.10410(18) 0.0967(18) Uani 1 1 d . . . . .
C092 C 1.0934(2) 0.84980(15) 0.13699(18) 0.0917(17) Uani 1 1 d . . . . .
C093 C 0.8920(2) 0.87396(19) 0.33903(18) 0.0969(18) Uani 1 1 d . . . . .
C100 C 0.9522(2) 0.91616(14) 0.45321(16) 0.0862(16) Uani 1 1 d . . . . .
C101 C 0.90331(19) 0.64703(16) 0.0779(2) 0.0989(18) Uani 1 1 d . . . . .
C102 C 0.89397(19) 0.8839(2) 0.14557(17) 0.0970(19) Uani 1 1 d . . . . .
C103 C 1.05580(19) 0.68581(16) 0.3694(2) 0.0967(18) Uani 1 1 d . . . . .
C109 C 1.07165(19) 0.81845(16) 0.40957(18) 0.0888(16) Uani 1 1 d . . . . .
C111 C 0.92412(19) 0.87474(16) 0.06718(17) 0.0906(16) Uani 1 1 d . . . . .
H111 H 0.929915 0.897895 0.068477 0.109 Uiso 1 1 calc R . . . .
C112 C 0.8671(2) 0.81931(18) 0.13785(17) 0.0927(17) Uani 1 1 d . . . . .
C113 C 0.4293(2) 0.90642(16) 0.0090(2) 0.1027(19) Uani 1 1 d . . . . .
C114 C 1.41735(18) 0.76541(16) 0.39234(18) 0.0922(17) Uani 1 1 d . . . . .
C115 C 0.8755(2) 0.8413(2) 0.33896(19) 0.1017(19) Uani 1 1 d . . . . .
C117 C 1.4614(2) 0.80280(18) 0.39464(18) 0.0964(18) Uani 1 1 d . . . . .
C119 C 0.9154(2) 0.91702(15) 0.44183(16) 0.0883(17) Uani 1 1 d . . . . .
C120 C 0.91465(17) 0.85460(18) 0.15879(16) 0.0830(15) Uani 1 1 d . . . . .
C123 C 0.5379(2) 0.79730(17) 0.0542(2) 0.1012(19) Uani 1 1 d . . . . .
C124 C 0.9467(2) 0.91932(18) 0.16471(17) 0.0954(18) Uani 1 1 d . . . . .
C126 C 1.0622(2) 0.84418(18) 0.3113(2) 0.0974(18) Uani 1 1 d . . . . .
C127 C 0.9531(2) 0.81977(17) -0.00631(19) 0.0933(17) Uani 1 1 d . . . . .
C132 C 1.0310(2) 0.9087(2) 0.30287(19) 0.109(2) Uani 1 1 d . . . . .
C133 C 1.01362(19) 0.79139(15) 0.46174(18) 0.0869(16) Uani 1 1 d . . . . .
C134 C 1.10924(19) 0.81637(17) 0.13702(19) 0.0962(17) Uani 1 1 d . . . . .
C135 C 0.88018(17) 0.82918(17) 0.04815(17) 0.0916(16) Uani 1 1 d . . . . .
H135 H 0.856781 0.821398 0.036481 0.110 Uiso 1 1 calc R . . . .
C136 C 1.0621(2) 0.88673(16) 0.41132(18) 0.0945(17) Uani 1 1 d . . . . .
H136 H 1.057902 0.910199 0.410841 0.113 Uiso 1 1 calc R . . . .
C137 C 1.0641(2) 0.91280(15) 0.13480(19) 0.0924(17) Uani 1 1 d . . . . .
H137 H 1.052884 0.933977 0.132793 0.111 Uiso 1 1 calc R . . . .
C145 C 1.0452(2) 0.77738(15) 0.48451(19) 0.0966(18) Uani 1 1 d . . . . .
H145 H 1.063083 0.791117 0.501887 0.116 Uiso 1 1 calc R . . . .
C146 C 1.43430(18) 0.75328(17) 0.5230(2) 0.0994(19) Uani 1 1 d . . . . .
C148 C 0.98643(19) 0.77012(14) 0.43503(18) 0.0871(16) Uani 1 1 d . . . . .
C149 C 1.48244(18) 0.79221(16) 0.5196(2) 0.0949(17) Uani 1 1 d . . . . .
C150 C 1.0466(2) 0.62251(16) 0.2337(2) 0.108(2) Uani 1 1 d . . . . .
C152 C 0.8519(2) 0.78262(19) 0.13153(19) 0.0946(18) Uani 1 1 d . . . . .
C154 C 1.0806(2) 0.9468(2) 0.2380(2) 0.1032(19) Uani 1 1 d . . . . .
C158 C 0.8717(2) 0.65476(18) 0.0442(2) 0.1079(19) Uani 1 1 d . U . . .
C159 C 1.09123(19) 0.72346(15) 0.4142(2) 0.0938(17) Uani 1 1 d . . . . .
C160 C 1.0164(2) 0.89044(17) 0.01430(18) 0.0965(17) Uani 1 1 d . . . . .
C163 C 1.1633(2) 0.89869(17) 0.2751(2) 0.111(2) Uani 1 1 d . . . . .
C164 C 1.50211(19) 0.87049(16) 0.5769(2) 0.0983(18) Uani 1 1 d . . . . .
C165 C 1.0992(2) 0.76024(17) 0.4274(2) 0.0992(18) Uani 1 1 d . . . . .
C166 C 0.9688(2) 0.85542(16) -0.00275(17) 0.0902(17) Uani 1 1 d . . . . .
C167 C 1.0084(2) 0.88008(19) 0.28923(19) 0.102(2) Uani 1 1 d . . . . .
C168 C 0.85606(19) 0.8788(2) 0.12655(18) 0.0999(19) Uani 1 1 d . . . . .
C169 C 0.9945(2) 0.91996(17) 0.0083(2) 0.107(2) Uani 1 1 d . . . . .
C170 C 1.38628(17) 0.75697(17) 0.4037(2) 0.0943(17) Uani 1 1 d . . . . .
C172 C 1.11974(19) 0.93937(18) 0.2583(2) 0.107(2) Uani 1 1 d . . . . .
C177 C 1.24389(19) 0.85121(17) 0.5024(2) 0.107(2) Uani 1 1 d . . . . .
C182 C 1.0148(2) 0.61161(19) 0.1976(2) 0.1074(19) Uani 1 1 d . . . . .
C183 C 1.53246(19) 0.88274(17) 0.5714(2) 0.0999(18) Uani 1 1 d . . . . .
H183 H 1.543037 0.902902 0.584095 0.120 Uiso 1 1 calc R . . . .
C186 C 0.5008(2) 0.78329(16) 0.09381(19) 0.0999(18) Uani 1 1 d . . . . .
H186 H 0.495231 0.769042 0.111758 0.120 Uiso 1 1 calc R . . . .
C187 C 0.8878(3) 0.9342(2) 0.32698(19) 0.110(2) Uani 1 1 d . . . . .
C188 C 0.9930(2) 0.70490(17) 0.0468(2) 0.0992(18) Uani 1 1 d . . . . .
C190 C 0.6719(7) 0.6531(7) -0.1231(9) 0.53(3) Uani 1 1 d D . . . .
H19A H 0.650123 0.660595 -0.143405 0.801 Uiso 1 1 calc GR . . . .
H19B H 0.674655 0.628822 -0.125713 0.801 Uiso 1 1 calc GR . . . .
H19C H 0.691811 0.664845 -0.126335 0.801 Uiso 1 1 calc GR . . . .
C191 C 1.49471(19) 0.77486(18) 0.4938(2) 0.1014(18) Uani 1 1 d . . . . .
H191 H 1.483121 0.754840 0.481885 0.122 Uiso 1 1 calc R . . . .
C192 C 1.0844(2) 0.87306(19) 0.32654(19) 0.1012(19) Uani 1 1 d . . . . .
C193 C 0.9502(3) 0.97786(15) 0.44153(19) 0.102(2) Uani 1 1 d . . . . .
H193 H 0.961656 0.998742 0.442300 0.122 Uiso 1 1 calc R . . . .
C194 C 1.1121(2) 0.80790(17) 0.3350(2) 0.1016(19) Uani 1 1 d . . . . .
C195 C 0.4447(2) 0.95104(17) -0.0216(2) 0.111(2) Uani 1 1 d . . . . .
C196 C 0.8777(2) 0.75075(18) 0.0466(2) 0.0932(17) Uani 1 1 d . . . . .
C197 C 0.9287(2) 0.76552(17) 0.3907(2) 0.0997(19) Uani 1 1 d . . . . .
C199 C 1.0773(2) 0.66747(16) 0.2723(2) 0.0996(18) Uani 1 1 d . . . . .
C200 C 0.48037(18) 0.81192(16) 0.0787(2) 0.1022(19) Uani 1 1 d . . . . .
H200 H 0.461131 0.817807 0.086288 0.123 Uiso 1 1 calc R . . . .
C202 C 0.9106(2) 0.91618(17) 0.14863(18) 0.0944(17) Uani 1 1 d . . . . .
H202 H 0.896658 0.935610 0.139462 0.113 Uiso 1 1 calc R . . . .
C203 C 0.93713(19) 0.74481(16) -0.00623(18) 0.0921(17) Uani 1 1 d . . . . .
H203 H 0.918588 0.757738 -0.023772 0.111 Uiso 1 1 calc R . . . .
C205 C 1.49902(18) 0.82448(18) 0.5365(2) 0.0975(18) Uani 1 1 d . . . . .
C206 C 1.47690(19) 0.78000(19) 0.37418(19) 0.0996(18) Uani 1 1 d . . . . .
C207 C 0.73006(18) 0.82635(18) 0.0613(2) 0.106(2) Uani 1 1 d . . . . .
C208 C 0.9605(2) 0.68995(17) 0.0227(2) 0.0983(18) Uani 1 1 d . . . . .
H208 H 0.957474 0.666420 0.024216 0.118 Uiso 1 1 calc R . . . .
C209 C 0.9065(2) 0.67766(17) 0.1913(2) 0.0976(18) Uani 1 1 d . . . . .
C210 C 1.0540(2) 0.89610(17) 0.0262(2) 0.105(2) Uani 1 1 d . . . . .
C211 C 1.0548(2) 0.73965(17) 0.0889(2) 0.109(2) Uani 1 1 d . . . . .
C212 C 0.71207(19) 0.80167(19) 0.1112(2) 0.109(2) Uani 1 1 d . . . . .
C213 C 1.10113(19) 0.83832(17) 0.4297(2) 0.1058(19) Uani 1 1 d . . . . .
H213 H 1.123529 0.828647 0.442733 0.127 Uiso 1 1 calc R . . . .
C214 C 1.3592(2) 0.84507(18) 0.5999(2) 0.108(2) Uani 1 1 d . . . . .
C215 C 0.9690(2) 0.8795(2) 0.27232(17) 0.0977(19) Uani 1 1 d . . . . .
C216 C 0.9145(3) 0.97698(18) 0.42918(19) 0.108(2) Uani 1 1 d . . . . .
H216 H 0.901795 0.997207 0.420433 0.130 Uiso 1 1 calc R . . . .
C217 C 0.84201(18) 0.8461(2) 0.12195(17) 0.0989(18) Uani 1 1 d . . . . .
H217 H 0.817694 0.841869 0.109256 0.119 Uiso 1 1 calc R . . . .
C218 C 1.0878(2) 0.75785(18) 0.1146(2) 0.1051(19) Uani 1 1 d . . . . .
C221 C 1.35534(18) 0.77753(16) 0.4492(2) 0.0915(16) Uani 1 1 d . . . . .
C222 C 0.8069(2) 0.78514(19) 0.20609(18) 0.105(2) Uani 1 1 d . . . . .
C223 C 1.0221(2) 0.68670(16) 0.0725(2) 0.0975(18) Uani 1 1 d . . . . .
C224 C 1.3412(2) 0.79726(17) 0.5023(2) 0.1010(18) Uani 1 1 d . . . . .
C225 C 0.4389(2) 0.87285(17) 0.0325(2) 0.1030(19) Uani 1 1 d . . . . .
C227 C 0.58250(18) 0.76278(19) 0.0528(2) 0.1030(19) Uani 1 1 d . . . . .
C228 C 0.5512(2) 0.74575(17) 0.0962(2) 0.1026(19) Uani 1 1 d . . . . .
C229 C 0.9638(2) 0.63973(15) 0.1435(2) 0.0972(18) Uani 1 1 d . . . . .
C233 C 0.5292(2) 0.77585(16) 0.0825(2) 0.1003(19) Uani 1 1 d . . . . .
C234 C 0.86246(18) 0.68796(17) 0.0338(2) 0.1004(18) Uani 1 1 d . . . . .
H234 H 0.841882 0.693589 0.012267 0.120 Uiso 1 1 calc R . . . .
C237 C 1.3686(2) 0.94754(17) 0.5725(3) 0.119(2) Uani 1 1 d . . . . .
C240 C 0.8772(2) 0.72385(18) 0.1557(2) 0.0975(18) Uani 1 1 d . . . . .
C241 C 0.9241(2) 0.93573(17) 0.34237(17) 0.101(2) Uani 1 1 d . . . . .
H241 H 0.935917 0.956582 0.344605 0.121 Uiso 1 1 calc R . . . .
C242 C 0.88881(19) 0.86374(16) 0.05006(17) 0.0925(17) Uani 1 1 d . . . . .
H242 H 0.870697 0.879833 0.039736 0.111 Uiso 1 1 calc R . . . .
C247 C 1.41312(18) 0.74680(16) 0.5488(2) 0.0987(18) Uani 1 1 d . . . . .
C248 C 1.0768(2) 0.65817(17) 0.3906(3) 0.113(2) Uani 1 1 d . . . . .
C249 C 0.8956(2) 0.94716(16) 0.42891(17) 0.0980(18) Uani 1 1 d . . . . .
H249 H 0.870783 0.947130 0.420504 0.118 Uiso 1 1 calc R . . . .
C251 C 1.5285(2) 0.83464(18) 0.5274(2) 0.1022(19) Uani 1 1 d . . . . .
C252 C 1.1033(3) 0.7144(2) 0.3082(3) 0.114(2) Uani 1 1 d . . . . .
C253 C 1.32475(19) 0.75675(16) 0.4364(2) 0.104(2) Uani 1 1 d . . . . .
H253 H 1.319257 0.743294 0.413367 0.125 Uiso 1 1 calc R . . . .
C254 C 1.0512(2) 0.74215(16) 0.4820(2) 0.1027(19) Uani 1 1 d . . . . .
H254 H 1.073324 0.733025 0.497394 0.123 Uiso 1 1 calc R . . . .
C256 C 1.1267(3) 0.7715(2) 0.3383(3) 0.122(2) Uani 1 1 d . . . . .
C257 C 0.9376(2) 0.63387(18) 0.2288(2) 0.109(2) Uani 1 1 d . . . . .
C258 C 0.3852(2) 0.95011(18) -0.0189(2) 0.108(2) Uani 1 1 d . . . . .
C259 C 1.1214(2) 0.86730(18) 0.3476(2) 0.107(2) Uani 1 1 d . . . . .
C260 C 1.4590(2) 0.74808(17) 0.36252(18) 0.0973(18) Uani 1 1 d . . . . .
C261 C 0.8948(2) 0.7824(2) 0.3651(2) 0.105(2) Uani 1 1 d . . . . .
C263 C 0.4995(2) 0.8159(2) -0.0649(2) 0.116(2) Uani 1 1 d . . . . .
H263 H 0.507673 0.794432 -0.054181 0.139 Uiso 1 1 calc R . . . .
C264 C 0.68779(18) 0.82726(19) 0.0976(2) 0.111(2) Uani 1 1 d . . . . .
C265 C 0.9445(2) 0.88266(19) -0.01253(18) 0.1033(19) Uani 1 1 d . . . . .
H265 H 0.920020 0.878447 -0.023607 0.124 Uiso 1 1 calc R . . . .
C267 C 0.80272(19) 0.8482(2) 0.20200(18) 0.1010(18) Uani 1 1 d . . . . .
C268 C 0.88577(19) 0.71368(16) 0.0575(2) 0.0946(17) Uani 1 1 d . . . . .
C269 C 0.5178(2) 0.83411(19) -0.0847(2) 0.108(2) Uani 1 1 d . . . . .
C270 C 1.0258(2) 0.72108(17) 0.4578(2) 0.105(2) Uani 1 1 d . . . . .
H270 H 1.030448 0.697790 0.457051 0.126 Uiso 1 1 calc R . . . .
C271 C 0.9335(2) 0.70894(18) -0.0026(2) 0.0997(19) Uani 1 1 d . . . . .
H271 H 0.912257 0.698248 -0.017821 0.120 Uiso 1 1 calc R . . . .
C272 C 1.0349(2) 0.96903(19) 0.3134(2) 0.117(2) Uani 1 1 d . . . . .
H27D H 1.054999 0.971302 0.304237 0.140 Uiso 1 1 calc R . . . .
H27E H 1.044076 0.967140 0.342524 0.140 Uiso 1 1 calc R . . . .
C273 C 0.8705(2) 0.9029(2) 0.32400(18) 0.0989(18) Uani 1 1 d . . . . .
C274 C 1.2634(2) 0.87695(19) 0.5322(3) 0.122(2) Uani 1 1 d . . . . .
C275 C 0.5323(2) 1.03749(19) -0.0854(2) 0.118(2) Uani 1 1 d . . . . .
C276 C 0.9568(2) 0.91497(18) -0.00575(19) 0.1011(19) Uani 1 1 d . . . . .
C277 C 0.7710(2) 0.7968(2) 0.19006(19) 0.109(2) Uani 1 1 d . . . . .
C280 C 1.42991(19) 0.74131(16) 0.37156(18) 0.0948(17) Uani 1 1 d . . . . .
H280 H 1.418058 0.720513 0.363983 0.114 Uiso 1 1 calc R . . . .
C281 C 0.71244(19) 0.77654(19) 0.1432(2) 0.110(2) Uani 1 1 d . . . . .
H281 H 0.700482 0.793283 0.154686 0.132 Uiso 1 1 calc R . . . .
C282 C 0.4117(2) 0.96666(17) -0.0303(2) 0.111(2) Uani 1 1 d . . . . .
C284 C 1.0965(2) 0.60833(18) 0.2883(3) 0.118(2) Uani 1 1 d . . . . .
C285 C 1.0695(2) 0.9279(2) 0.0347(2) 0.120(2) Uani 1 1 d . . . . .
H285 H 1.094250 0.930414 0.043918 0.145 Uiso 1 1 calc R . . . .
C286 C 1.52295(19) 0.82122(19) 0.3792(2) 0.110(2) Uani 1 1 d . . . . .
H286 H 1.543263 0.828417 0.374458 0.132 Uiso 1 1 calc R . . . .
C287 C 1.5617(2) 0.91897(19) 0.4451(3) 0.118(2) Uani 1 1 d . . . . .
C288 C 0.8499(2) 0.7045(2) 0.1293(2) 0.111(2) Uani 1 1 d . . . . .
H288 H 0.830976 0.714925 0.109234 0.133 Uiso 1 1 calc R . . . .
C289 C 0.77028(19) 0.8327(2) 0.18847(19) 0.1049(19) Uani 1 1 d . . . . .
H289 H 0.749039 0.845066 0.178806 0.126 Uiso 1 1 calc R . . . .
C290 C 0.5833(2) 0.7807(3) -0.1125(2) 0.117(2) Uani 1 1 d . . . . .
C291 C 0.9153(3) 0.61434(17) 0.0924(3) 0.119(2) Uani 1 1 d . . . . .
H291 H 0.902121 0.595328 0.079505 0.143 Uiso 1 1 calc R . . . .
C292 C 1.2381(2) 0.82548(18) 0.4416(2) 0.1029(19) Uani 1 1 d . . . . .
C293 C 1.1357(2) 0.8346(2) 0.3516(2) 0.114(2) Uani 1 1 d . . . . .
H293 H 1.159971 0.830724 0.364843 0.136 Uiso 1 1 calc R . . . .
C294 C 1.4432(2) 0.89065(16) 0.6368(2) 0.108(2) Uani 1 1 d . . . . .
C296 C 1.1712(2) 0.86192(19) 0.2736(2) 0.115(2) Uani 1 1 d . . . . .
C297 C 1.3412(2) 0.92400(18) 0.5416(2) 0.109(2) Uani 1 1 d . . . . .
C298 C 1.0625(2) 0.97674(16) 0.4756(2) 0.106(2) Uani 1 1 d . . . . .
H29D H 1.069127 0.958523 0.461041 0.127 Uiso 1 1 calc R . . . .
H29E H 1.074174 0.972524 0.504230 0.127 Uiso 1 1 calc R . . . .
C300 C 1.31105(18) 0.77706(18) 0.4916(2) 0.1034(19) Uani 1 1 d . . . . .
H300 H 1.296265 0.777322 0.506759 0.124 Uiso 1 1 calc R . . . .
C301 C 0.39427(19) 0.91890(17) 0.0014(2) 0.1060(19) Uani 1 1 d . . . . .
H301 H 0.377971 0.906833 0.009618 0.127 Uiso 1 1 calc R . . . .
C302 C 0.77249(19) 0.81089(19) 0.0261(2) 0.111(2) Uani 1 1 d . . . . .
H302 H 0.779342 0.790945 0.041206 0.133 Uiso 1 1 calc R . . . .
C303 C 1.1021(2) 0.64498(19) 0.2985(3) 0.117(2) Uani 1 1 d . . . . .
C304 C 1.5076(2) 0.7907(2) 0.36653(19) 0.110(2) Uani 1 1 d . . . . .
H304 H 1.517490 0.776254 0.352374 0.131 Uiso 1 1 calc R . . . .
C305 C 0.5654(2) 0.69652(17) 0.1381(2) 0.122(2) Uani 1 1 d . . . . .
H30A H 0.590247 0.703215 0.150417 0.146 Uiso 1 1 calc R . . . .
H30B H 0.563295 0.680131 0.116869 0.146 Uiso 1 1 calc R . . . .
C306 C 1.5467(2) 0.86586(17) 0.5482(2) 0.0996(18) Uani 1 1 d . . . . .
C307 C 1.5363(2) 0.98230(19) 0.5407(3) 0.117(2) Uani 1 1 d . . . . .
C308 C 0.4648(2) 0.99551(18) -0.0506(2) 0.119(2) Uani 1 1 d . . . . .
C309 C 0.73621(19) 0.80130(19) 0.0908(2) 0.111(2) Uani 1 1 d . . . . .
H309 H 0.754846 0.785605 0.096546 0.134 Uiso 1 1 calc R . . . .
C310 C 0.55907(19) 0.7895(3) -0.0900(2) 0.109(2) Uani 1 1 d . . . . .
C311 C 1.1450(2) 0.81173(18) 0.1531(2) 0.1060(19) Uani 1 1 d . . . . .
H311 H 1.155101 0.790251 0.153242 0.127 Uiso 1 1 calc R . . . .
C312 C 0.8112(2) 0.8850(2) 0.20462(19) 0.113(2) Uani 1 1 d . . . . .
C313 C 0.9695(2) 0.62307(19) 0.2648(3) 0.118(2) Uani 1 1 d . . . . .
C314 C 1.30336(18) 0.75703(17) 0.4590(3) 0.106(2) Uani 1 1 d . . . . .
H314 H 1.283172 0.743133 0.451638 0.128 Uiso 1 1 calc R . . . .
C315 C 0.9455(2) 0.97880(16) 0.1446(2) 0.119(2) Uani 1 1 d . . . . .
H31A H 0.928180 0.987428 0.155687 0.143 Uiso 1 1 calc R . . . .
H31B H 0.932715 0.971763 0.116972 0.143 Uiso 1 1 calc R . . . .
C316 C 1.4093(2) 0.87782(17) 0.6337(2) 0.1037(19) Uani 1 1 d . . . . .
C317 C 0.9139(3) 0.6095(2) 0.2050(3) 0.142(3) Uani 1 1 d . . . . .
H317 H 0.917561 0.586217 0.210494 0.170 Uiso 1 1 calc R . . . .
C318 C 0.74746(18) 0.83242(18) 0.0321(2) 0.1004(19) Uani 1 1 d . . . . .
C319 C 1.4262(2) 0.97524(17) 0.5884(2) 0.1038(19) Uani 1 1 d . . . . .
C320 C 0.7519(2) 0.86965(19) -0.0157(2) 0.1046(19) Uani 1 1 d . . . . .
C321 C 1.5065(2) 0.84162(19) 0.4002(2) 0.114(2) Uani 1 1 d . . . . .
C322 C 1.3398(2) 0.82317(19) 0.5649(3) 0.113(2) Uani 1 1 d . . . . .
C323 C 1.5503(2) 0.95197(18) 0.4921(3) 0.107(2) Uani 1 1 d . . . . .
C324 C 1.54178(19) 0.81538(19) 0.5016(2) 0.107(2) Uani 1 1 d . . . . .
H324 H 1.561973 0.822598 0.496547 0.128 Uiso 1 1 calc R . . . .
C326 C 0.9320(3) 0.72929(19) 0.3892(2) 0.112(2) Uani 1 1 d . . . . .
H326 H 0.912346 0.715989 0.374619 0.135 Uiso 1 1 calc R . . . .
C327 C 1.0528(2) 0.70307(16) 0.0929(2) 0.118(2) Uani 1 1 d . . . . .
H327 H 1.072544 0.690882 0.109419 0.142 Uiso 1 1 calc R . . . .
C328 C 0.32527(19) 0.94635(18) -0.0216(3) 0.123(2) Uani 1 1 d . . . . .
H32A H 0.330668 0.944473 0.007220 0.148 Uiso 1 1 calc R . . . .
H32B H 0.322886 0.923435 -0.032831 0.148 Uiso 1 1 calc R . . . .
C329 C 0.6324(2) 1.0375(2) -0.0967(2) 0.116(2) Uani 1 1 d . . . . .
H329 H 0.640313 1.055244 -0.109007 0.140 Uiso 1 1 calc R . . . .
C330 C 1.1535(2) 0.87226(19) 0.1703(2) 0.111(2) Uani 1 1 d . . . . .
H330 H 1.168942 0.890239 0.182059 0.133 Uiso 1 1 calc R . . . .
C331 C 1.25131(18) 0.82314(16) 0.4098(2) 0.109(2) Uani 1 1 d . . . . .
C332 C 1.4878(2) 0.89117(19) 0.6045(2) 0.107(2) Uani 1 1 d . . . . .
C334 C 1.0676(2) 0.90508(18) 0.3219(2) 0.1022(19) Uani 1 1 d . . . . .
H334 H 1.081396 0.924468 0.331924 0.123 Uiso 1 1 calc R . . . .
C335 C 0.5862(2) 1.01173(18) -0.0732(2) 0.115(2) Uani 1 1 d . . . . .
C336 C 1.0956(2) 0.87422(17) 0.4295(2) 0.1015(18) Uani 1 1 d . . . . .
H336 H 1.114636 0.888950 0.441718 0.122 Uiso 1 1 calc R . . . .
C337 C 1.4224(2) 0.98875(19) 0.6229(3) 0.124(2) Uani 1 1 d . . . . .
C338 C 0.9453(2) 0.60968(16) 0.1245(3) 0.107(2) Uani 1 1 d . . . . .
H338 H 0.953618 0.587884 0.133784 0.129 Uiso 1 1 calc R . . . .
C339 C 0.5775(2) 0.73991(18) 0.0806(2) 0.107(2) Uani 1 1 d . . . . .
H339 H 0.592045 0.720663 0.088455 0.129 Uiso 1 1 calc R . . . .
C340 C 1.5243(2) 0.78617(19) 0.4844(2) 0.1051(19) Uani 1 1 d . . . . .
H340 H 1.531909 0.773725 0.466622 0.126 Uiso 1 1 calc R . . . .
C341 C 1.0683(2) 0.59780(17) 0.2559(2) 0.107(2) Uani 1 1 d . . . . .
H341 H 1.064131 0.574723 0.249343 0.129 Uiso 1 1 calc R . . . .
C342 C 1.3850(2) 0.72212(18) 0.5362(3) 0.121(2) Uani 1 1 d . . . . .
H342 H 1.380789 0.709144 0.512987 0.145 Uiso 1 1 calc R . . . .
C344 C 0.8809(2) 0.65587(19) 0.1669(3) 0.115(2) Uani 1 1 d . . . . .
C345 C 0.8854(3) 0.6208(2) 0.1736(3) 0.146(3) Uani 1 1 d . U . . .
C346 C 0.7393(2) 0.7742(2) 0.1785(3) 0.124(2) Uani 1 1 d . . . . .
H346 H 0.751371 0.757244 0.167365 0.149 Uiso 1 1 calc R . . . .
C347 C 1.0182(2) 0.65013(16) 0.3208(2) 0.1012(19) Uani 1 1 d . . . . .
C348 C 0.7786(2) 0.8505(2) -0.0245(2) 0.131(3) Uani 1 1 d . . . . .
H348 H 0.789192 0.857589 -0.042591 0.157 Uiso 1 1 calc R . . . .
C349 C 1.1663(2) 0.8403(2) 0.1697(2) 0.127(2) Uani 1 1 d . . . . .
H349 H 1.190923 0.837109 0.181059 0.152 Uiso 1 1 calc R . . . .
C350 C 0.5061(2) 0.8685(2) -0.0992(2) 0.123(2) Uani 1 1 d . . . . .
C351 C 0.8547(2) 0.9267(3) 0.2191(2) 0.117(2) Uani 1 1 d . . . . .
C352 C 1.6054(2) 0.9613(2) 0.4797(3) 0.129(3) Uani 1 1 d . . . . .
C354 C 0.9634(3) 0.71465(18) 0.4088(2) 0.111(2) Uani 1 1 d . . . . .
C355 C 1.0460(2) 0.63186(17) 0.0990(2) 0.122(2) Uani 1 1 d . . . . .
H35A H 1.052853 0.639880 0.126561 0.146 Uiso 1 1 calc R . . . .
H35B H 1.066473 0.633931 0.090606 0.146 Uiso 1 1 calc R . . . .
C357 C 0.4729(2) 0.8802(2) -0.0965(3) 0.128(2) Uani 1 1 d . . . . .
C358 C 0.9793(2) 1.00041(16) 0.3145(2) 0.123(2) Uani 1 1 d . . . . .
H35C H 0.965535 1.021075 0.306554 0.185 Uiso 1 1 calc GR . . . .
H35D H 0.988528 0.998763 0.343326 0.185 Uiso 1 1 calc GR . . . .
H35E H 0.964283 0.980993 0.303387 0.185 Uiso 1 1 calc GR . . . .
C360 C 1.0652(3) 0.62555(18) 0.3737(3) 0.136(3) Uani 1 1 d . . . . .
H360 H 1.077667 0.606208 0.386554 0.163 Uiso 1 1 calc R . . . .
C361 C 1.3917(3) 0.9810(2) 0.6318(3) 0.136(3) Uani 1 1 d . . . . .
H361 H 1.389511 0.990237 0.654888 0.163 Uiso 1 1 calc R . . . .
C362 C 0.8948(3) 0.9356(3) 0.2338(2) 0.125(3) Uani 1 1 d . . . . .
C363 C 1.1060(2) 0.6656(2) 0.4261(3) 0.127(3) Uani 1 1 d . . . . .
C365 C 1.5828(2) 0.9702(2) 0.5010(3) 0.121(2) Uani 1 1 d . . . . .
C367 C 0.7399(3) 0.9035(2) -0.0372(2) 0.121(2) Uani 1 1 d . . . . .
C368 C 1.4569(2) 0.6957(2) 0.3259(2) 0.131(3) Uani 1 1 d . . . . .
H36A H 1.432710 0.700289 0.307809 0.158 Uiso 1 1 calc R . . . .
H36B H 1.455952 0.680673 0.347244 0.158 Uiso 1 1 calc R . . . .
C369 C 0.4068(2) 0.99958(19) -0.0508(2) 0.125(2) Uani 1 1 d . . . . .
H369 H 0.384898 1.010706 -0.057638 0.150 Uiso 1 1 calc R . . . .
C370 C 0.8334(3) 0.8995(3) 0.3072(2) 0.125(2) Uani 1 1 d . . . . .
H370 H 0.819054 0.918562 0.297412 0.150 Uiso 1 1 calc R . . . .
C371 C 1.1924(2) 0.92765(18) 0.4024(3) 0.118(2) Uani 1 1 d . . . . .
H371 H 1.183150 0.944408 0.380576 0.142 Uiso 1 1 calc R . . . .
C372 C 1.0107(3) 0.95329(17) 0.0151(2) 0.121(2) Uani 1 1 d . . . . .
H372 H 0.996208 0.972635 0.010015 0.145 Uiso 1 1 calc R . . . .
C373 C 0.7994(2) 0.90453(19) 0.0946(2) 0.124(2) Uani 1 1 d . . . . .
H37C H 0.788553 0.893254 0.111711 0.148 Uiso 1 1 calc R . . . .
H37D H 0.794034 0.891589 0.069780 0.148 Uiso 1 1 calc R . . . .
C374 C 1.4027(2) 0.75851(18) 0.6061(3) 0.109(2) Uani 1 1 d . . . . .
C375 C 1.3960(2) 0.8855(2) 0.6663(2) 0.119(2) Uani 1 1 d . . . . .
C376 C 1.1903(2) 0.9243(2) 0.2917(3) 0.141(3) Uani 1 1 d . . . . .
H376 H 1.214373 0.918558 0.302568 0.169 Uiso 1 1 calc R . . . .
C377 C 0.5412(3) 1.06523(18) -0.1060(2) 0.116(2) Uani 1 1 d . . . . .
H377 H 0.524982 1.082759 -0.117127 0.139 Uiso 1 1 calc R . . . .
C378 C 0.5633(2) 1.12119(18) -0.1431(2) 0.130(3) Uani 1 1 d . . . . .
H37A H 0.553185 1.129393 -0.123722 0.156 Uiso 1 1 calc R . . . .
H37B H 0.543954 1.115192 -0.167794 0.156 Uiso 1 1 calc R . . . .
C379 C 1.0744(2) 1.01061(17) 0.4648(2) 0.117(2) Uani 1 1 d . . . . .
H379 H 1.065183 1.028672 0.477719 0.141 Uiso 1 1 calc R . . . .
C380 C 1.11431(18) 0.69843(18) 0.4380(2) 0.107(2) Uani 1 1 d . . . . .
H380 H 1.134038 0.704042 0.460593 0.129 Uiso 1 1 calc R . . . .
C381 C 1.2593(3) 0.7861(2) 0.3146(3) 0.145(3) Uani 1 1 d . . . . .
H381 H 1.248154 0.767303 0.324233 0.175 Uiso 1 1 calc R . . . .
C383 C 0.6118(2) 0.7551(2) 0.0349(3) 0.116(2) Uani 1 1 d . . . . .
C384 C 1.1445(2) 0.9657(2) 0.2737(3) 0.134(3) Uani 1 1 d . . . . .
H384 H 1.137168 0.988486 0.272031 0.161 Uiso 1 1 calc R . . . .
C385 C 0.8513(2) 0.6711(3) 0.1334(3) 0.125(3) Uani 1 1 d . . . . .
H385 H 0.833941 0.657223 0.115432 0.150 Uiso 1 1 calc R . . . .
C386 C 0.4964(3) 1.0361(2) -0.0820(2) 0.126(2) Uani 1 1 d . . . . .
C387 C 0.4325(2) 1.0137(2) -0.0597(2) 0.122(2) Uani 1 1 d . . . . .
H387 H 0.429610 1.035193 -0.071665 0.146 Uiso 1 1 calc R . . . .
C389 C 0.8388(2) 0.8378(2) 0.3216(2) 0.123(2) Uani 1 1 d . . . . .
H389 H 0.827824 0.816683 0.320634 0.147 Uiso 1 1 calc R . . . .
C390 C 0.6547(2) 1.00937(19) -0.0811(2) 0.113(2) Uani 1 1 d . . . . .
C392 C 1.6017(2) 0.89658(19) 0.5684(3) 0.135(3) Uani 1 1 d . . . . .
H39D H 1.604452 0.891115 0.595992 0.162 Uiso 1 1 calc R . . . .
H39E H 1.592880 0.919875 0.562738 0.162 Uiso 1 1 calc R . . . .
C393 C 0.9721(3) 1.00664(18) 0.1455(3) 0.136(3) Uani 1 1 d . . . . .
H393 H 0.985032 1.013456 0.173426 0.163 Uiso 1 1 calc R . . . .
C394 C 1.2009(2) 0.8082(2) 0.4788(3) 0.125(2) Uani 1 1 d . . . . .
H394 H 1.182984 0.794411 0.481594 0.150 Uiso 1 1 calc R . . . .
C395 C 1.2632(3) 0.8062(2) 0.3517(3) 0.126(3) Uani 1 1 d . . . . .
C396 C 1.5516(3) 0.8900(2) 0.4157(3) 0.137(3) Uani 1 1 d . . . . .
C397 C 0.5985(3) 1.03934(19) -0.0941(2) 0.117(2) Uani 1 1 d . . . . .
C398 C 1.3717(3) 0.7372(2) 0.5949(3) 0.127(2) Uani 1 1 d . . . . .
C399 C 1.2109(2) 0.8048(2) 0.4452(3) 0.126(3) Uani 1 1 d . . . . .
H399 H 1.199576 0.788849 0.425296 0.151 Uiso 1 1 calc R . . . .
C400 C 1.1780(2) 0.89315(17) 0.3852(2) 0.121(2) Uani 1 1 d . . . . .
H40A H 1.190285 0.885131 0.367760 0.145 Uiso 1 1 calc R . . . .
H40B H 1.181982 0.876700 0.406861 0.145 Uiso 1 1 calc R . . . .
C401 C 1.4122(3) 0.7746(2) 0.6453(3) 0.128(3) Uani 1 1 d . . . . .
C402 C 1.0467(3) 0.95716(19) 0.0289(3) 0.128(3) Uani 1 1 d . . . . .
H402 H 1.056564 0.978958 0.034660 0.153 Uiso 1 1 calc R . . . .
C406 C 1.2173(2) 0.8317(2) 0.5071(3) 0.121(2) Uani 1 1 d . . . . .
H406 H 1.210631 0.834491 0.529488 0.145 Uiso 1 1 calc R . . . .
C408 C 0.7872(2) 0.8190(2) -0.0024(3) 0.120(2) Uani 1 1 d . . . . .
H408 H 0.803142 0.803859 -0.007311 0.144 Uiso 1 1 calc R . . . .
C409 C 0.5737(3) 1.06547(17) -0.1090(2) 0.114(2) Uani 1 1 d . . . . .
C410 C 1.2414(2) 0.8021(2) 0.3755(3) 0.127(2) Uani 1 1 d . . . . .
H410 H 1.222305 0.786815 0.368966 0.152 Uiso 1 1 calc R . . . .
C411 C 0.4548(2) 0.8601(3) -0.0763(3) 0.129(3) Uani 1 1 d . . . . .
H411 H 0.433792 0.868062 -0.073723 0.155 Uiso 1 1 calc R . . . .
C412 C 1.3649(3) 0.9603(2) 0.6079(2) 0.118(2) Uani 1 1 d . . . . .
C413 C 1.5115(3) 1.0058(2) 0.5901(3) 0.127(3) Uani 1 1 d . . . . .
C414 C 1.4625(2) 0.91299(19) 0.6691(2) 0.124(2) Uani 1 1 d . . . . .
H414 H 1.484038 0.922880 0.670286 0.149 Uiso 1 1 calc R . . . .
C415 C 0.6438(2) 0.9831(2) -0.0606(3) 0.122(2) Uani 1 1 d . . . . .
C416 C 0.6643(3) 0.9519(2) -0.0415(3) 0.130(3) Uani 1 1 d . . . . .
C418 C 0.6128(3) 0.8190(4) -0.1874(3) 0.147(3) Uani 1 1 d . . . . .
C419 C 1.4803(2) 1.0005(2) 0.6020(3) 0.122(2) Uani 1 1 d . . . . .
C420 C 1.5687(2) 1.00188(19) 0.5506(3) 0.129(3) Uani 1 1 d . . . . .
H420 H 1.574179 1.018650 0.570504 0.155 Uiso 1 1 calc R . . . .
C421 C 1.1776(3) 0.9373(2) 0.4347(3) 0.179(4) Uani 1 1 d . . . . .
H42A H 1.152781 0.943130 0.422378 0.268 Uiso 1 1 calc GR . . . .
H42B H 1.190562 0.956658 0.449496 0.268 Uiso 1 1 calc GR . . . .
H42C H 1.180162 0.918307 0.452629 0.268 Uiso 1 1 calc GR . . . .
C422 C 0.6577(2) 0.8376(2) 0.1131(3) 0.137(3) Uani 1 1 d . . . . .
H42D H 0.652046 0.861371 0.107458 0.206 Uiso 1 1 calc GR . . . .
H42E H 0.665535 0.833846 0.141694 0.206 Uiso 1 1 calc GR . . . .
H42F H 0.636858 0.823950 0.099939 0.206 Uiso 1 1 calc GR . . . .
C423 C 0.8808(3) 0.9957(2) 0.3140(2) 0.145(3) Uani 1 1 d . . . . .
H42K H 0.892574 0.996834 0.294374 0.174 Uiso 1 1 calc R . . . .
H42L H 0.898096 1.000914 0.340368 0.174 Uiso 1 1 calc R . . . .
C424 C 0.6411(2) 0.7810(3) -0.0056(3) 0.127(3) Uani 1 1 d . . . . .
C425 C 0.8989(3) 0.9399(2) -0.0218(3) 0.137(3) Uani 1 1 d . . . . .
H42G H 0.893804 0.922184 -0.005444 0.165 Uiso 1 1 calc R . . . .
H42H H 0.888460 0.932933 -0.049805 0.165 Uiso 1 1 calc R . . . .
C426 C 1.1992(3) 0.8088(2) 0.2750(2) 0.123(2) Uani 1 1 d . . . . .
C427 C 1.0581(3) 1.01581(18) 0.4192(2) 0.138(3) Uani 1 1 d . . . . .
H42M H 1.067275 1.036579 0.412059 0.207 Uiso 1 1 calc GR . . . .
H42N H 1.032566 1.017348 0.411134 0.207 Uiso 1 1 calc GR . . . .
H42O H 1.064292 0.996769 0.405845 0.207 Uiso 1 1 calc GR . . . .
C429 C 1.4802(3) 1.0147(2) 0.6375(3) 0.149(3) Uani 1 1 d . . . . .
H429 H 1.499425 1.027834 0.653386 0.179 Uiso 1 1 calc R . . . .
C430 C 0.5518(3) 0.68060(19) 0.1700(3) 0.140(3) Uani 1 1 d . . . . .
H430 H 0.526213 0.675638 0.157323 0.168 Uiso 1 1 calc R . . . .
C431 C 1.2889(2) 0.8296(2) 0.3671(3) 0.122(2) Uani 1 1 d . . . . .
C432 C 0.8200(2) 0.7494(2) 0.2105(2) 0.126(2) Uani 1 1 d . . . . .
H43A H 0.844849 0.749134 0.213676 0.189 Uiso 1 1 calc GR . . . .
H43B H 0.806554 0.736498 0.186999 0.189 Uiso 1 1 calc GR . . . .
H43C H 0.817054 0.739271 0.233832 0.189 Uiso 1 1 calc GR . . . .
C433 C 1.1098(3) 0.97126(18) 0.1563(3) 0.163(3) Uani 1 1 d D U . . .
H43D H 1.091987 0.971588 0.129372 0.196 Uiso 1 1 calc R . . . .
H43E H 1.098000 0.977959 0.174807 0.196 Uiso 1 1 calc R . . . .
C435 C 0.9956(2) 1.0093(2) 0.2552(3) 0.141(3) Uani 1 1 d . . . . .
H43F H 1.015301 1.009863 0.245797 0.211 Uiso 1 1 calc GR . . . .
H43G H 0.984005 1.031308 0.250865 0.211 Uiso 1 1 calc GR . . . .
H43H H 0.978765 0.992134 0.240692 0.211 Uiso 1 1 calc GR . . . .
C436 C 0.6016(2) 0.7507(3) -0.1045(3) 0.130(3) Uani 1 1 d . . . . .
H436 H 0.597820 0.735141 -0.086460 0.156 Uiso 1 1 calc R . . . .
C437 C 1.1642(2) 0.80016(19) 0.2585(2) 0.119(2) Uani 1 1 d . . . . .
C438 C 1.2029(2) 0.8458(2) 0.2836(2) 0.130(3) Uani 1 1 d . . . . .
H438 H 1.224793 0.856807 0.294692 0.156 Uiso 1 1 calc R . . . .
C439 C 0.6611(3) 0.8110(3) -0.0492(3) 0.128(3) Uani 1 1 d . . . . .
C440 C 1.3639(2) 0.7182(2) 0.5601(3) 0.124(2) Uani 1 1 d . . . . .
C441 C 1.3435(2) 0.8509(2) 0.6292(3) 0.132(3) Uani 1 1 d . . . . .
H441 H 1.321233 0.841894 0.626491 0.158 Uiso 1 1 calc R . . . .
C442 C 0.8184(2) 0.8678(3) 0.3053(2) 0.132(3) Uani 1 1 d . . . . .
H442 H 0.793776 0.865624 0.292776 0.158 Uiso 1 1 calc R . . . .
C443 C 0.6082(3) 0.7972(3) -0.1592(3) 0.138(3) Uani 1 1 d . . . . .
C445 C 1.1294(2) 0.6937(3) 0.3369(3) 0.135(3) Uani 1 1 d . . . . .
H445 H 1.147000 0.703350 0.359122 0.162 Uiso 1 1 calc R . . . .
C446 C 0.8310(3) 0.9538(2) 0.2097(2) 0.142(3) Uani 1 1 d . . . . .
H446 H 0.837771 0.976681 0.211740 0.171 Uiso 1 1 calc R . . . .
C447 C 0.7948(3) 0.9424(3) 0.1966(2) 0.135(3) Uani 1 1 d . . . . .
H447 H 0.776837 0.958890 0.189361 0.162 Uiso 1 1 calc R . . . .
C448 C 0.4684(2) 0.8297(2) -0.0611(2) 0.121(2) Uani 1 1 d . . . . .
H448 H 0.456686 0.817100 -0.047232 0.146 Uiso 1 1 calc R . . . .
C450 C 1.1276(2) 0.6581(2) 0.3305(3) 0.127(2) Uani 1 1 d . . . . .
H450 H 1.144261 0.643765 0.348579 0.152 Uiso 1 1 calc R . . . .
C451 C 1.0370(2) 0.62166(17) 0.3398(3) 0.123(2) Uani 1 1 d . . . . .
H451 H 1.030130 0.599930 0.329087 0.147 Uiso 1 1 calc R . . . .
C452 C 0.2911(2) 0.9662(2) -0.0409(3) 0.141(3) Uani 1 1 d . . . . .
H452 H 0.293010 0.989593 -0.030203 0.169 Uiso 1 1 calc R . . . .
C455 C 0.6695(2) 0.7566(2) 0.0000(3) 0.130(3) Uani 1 1 d . . . . .
H455 H 0.671800 0.737772 0.016768 0.156 Uiso 1 1 calc R . . . .
C456 C 0.7855(2) 0.9110(3) 0.1942(2) 0.122(2) Uani 1 1 d . . . . .
H456 H 0.761354 0.905301 0.185485 0.147 Uiso 1 1 calc R . . . .
C457 C 1.4513(3) 1.0093(3) 0.6492(3) 0.161(3) Uani 1 1 d . U . . .
C459 C 0.6996(2) 1.0323(2) -0.1041(3) 0.132(3) Uani 1 1 d . . . . .
H45A H 0.703467 1.053479 -0.088812 0.159 Uiso 1 1 calc R . . . .
H45B H 0.682180 1.036534 -0.130787 0.159 Uiso 1 1 calc R . . . .
C460 C 1.3630(3) 0.8708(2) 0.6623(3) 0.130(2) Uani 1 1 d . . . . .
C461 C 1.1792(3) 0.9571(2) 0.2910(3) 0.159(3) Uani 1 1 d . . . . .
H461 H 1.195929 0.974154 0.302660 0.190 Uiso 1 1 calc R . . . .
C462 C 1.4160(3) 0.9063(2) 0.6977(2) 0.131(3) Uani 1 1 d . . . . .
H462 H 1.407446 0.911300 0.718311 0.157 Uiso 1 1 calc R . . . .
C463 C 1.5952(2) 0.9353(2) 0.4494(3) 0.131(3) Uani 1 1 d . . . . .
H463 H 1.608857 0.929536 0.433856 0.157 Uiso 1 1 calc R . . . .
C464 C 0.6731(4) 0.8495(4) -0.0974(4) 0.158(4) Uani 1 1 d . . . . .
C465 C 0.4610(3) 0.9123(3) -0.1141(3) 0.154(3) Uani 1 1 d . . . . .
C466 C 0.9426(3) 0.65941(18) 0.3810(3) 0.143(3) Uani 1 1 d . . . . .
H46C H 0.929920 0.671338 0.356003 0.172 Uiso 1 1 calc R . . . .
H46D H 0.925594 0.653088 0.393578 0.172 Uiso 1 1 calc R . . . .
C467 C 1.4479(3) 0.9195(2) 0.6993(3) 0.137(3) Uani 1 1 d . . . . .
H467 H 1.460527 0.933388 0.720939 0.165 Uiso 1 1 calc R . . . .
C468 C 1.1145(3) 0.5506(2) 0.3103(3) 0.151(3) Uani 1 1 d . . . . .
H46A H 1.114913 0.543650 0.284222 0.182 Uiso 1 1 calc R . . . .
H46B H 1.091630 0.544300 0.312053 0.182 Uiso 1 1 calc R . . . .
C471 C 0.6903(3) 0.7880(4) -0.0440(4) 0.156(4) Uani 1 1 d . . . . .
H471 H 0.706818 0.791057 -0.056748 0.188 Uiso 1 1 calc R . . . .
C472 C 1.6603(2) 0.9690(2) 0.4692(3) 0.143(3) Uani 1 1 d . . . . .
H47D H 1.649913 0.975912 0.441199 0.172 Uiso 1 1 calc R . . . .
H47E H 1.664049 0.944364 0.470011 0.172 Uiso 1 1 calc R . . . .
C476 C 1.5911(2) 0.99546(18) 0.5305(3) 0.124(3) Uani 1 1 d . . . . .
H476 H 1.612067 1.008010 0.536339 0.149 Uiso 1 1 calc R . . . .
C477 C 0.5620(3) 1.1797(2) -0.1677(3) 0.157(3) Uani 1 1 d . . . . .
H47A H 0.542216 1.173131 -0.191206 0.235 Uiso 1 1 calc GR . . . .
H47B H 0.575357 1.197552 -0.174677 0.235 Uiso 1 1 calc GR . . . .
H47C H 0.553289 1.187953 -0.147436 0.235 Uiso 1 1 calc GR . . . .
C478 C 1.1526(3) 0.6431(2) 0.4840(4) 0.200(4) Uani 1 1 d D U . . .
H47F H 1.143177 0.649130 0.504889 0.239 Uiso 1 1 calc R . . . .
H47G H 1.168480 0.661179 0.481918 0.239 Uiso 1 1 calc R . . . .
C481 C 1.2283(3) 0.7665(2) 0.2434(3) 0.150(3) Uani 1 1 d . . . . .
H48A H 1.208816 0.750213 0.238076 0.181 Uiso 1 1 calc R . . . .
H48B H 1.222657 0.781602 0.220292 0.181 Uiso 1 1 calc R . . . .
C482 C 1.6967(3) 0.9876(2) 0.4897(4) 0.172(4) Uani 1 1 d . . . . .
H482 H 1.691820 1.011954 0.491795 0.206 Uiso 1 1 calc R . . . .
C484 C 0.6300(2) 0.7664(4) -0.1509(3) 0.140(3) Uani 1 1 d . . . . .
C485 C 0.6274(5) 0.9284(5) -0.1466(3) 0.191(6) Uani 1 1 d . . . . .
C487 C 0.9235(2) 0.7707(2) 0.2701(3) 0.144(3) Uani 1 1 d . . . . .
H48C H 0.907663 0.761400 0.245152 0.216 Uiso 1 1 calc GR . . . .
H48D H 0.934723 0.790978 0.264919 0.216 Uiso 1 1 calc GR . . . .
H48E H 0.910189 0.776276 0.287096 0.216 Uiso 1 1 calc GR . . . .
C490 C 0.8212(3) 0.6338(3) -0.0121(3) 0.175(3) Uani 1 1 d . U . . .
H49A H 0.828009 0.647427 -0.031111 0.210 Uiso 1 1 calc R . . . .
H49B H 0.802142 0.645404 -0.006221 0.210 Uiso 1 1 calc R . . . .
C491 C 1.1464(3) 0.76509(17) 0.2468(2) 0.136(3) Uani 1 1 d . . . . .
H49C H 1.122889 0.765721 0.248207 0.204 Uiso 1 1 calc GR . . . .
H49D H 1.160474 0.747995 0.264985 0.204 Uiso 1 1 calc GR . . . .
H49E H 1.144710 0.759569 0.219807 0.204 Uiso 1 1 calc GR . . . .
C494 C 1.3286(3) 0.6742(2) 0.5170(3) 0.166(3) Uani 1 1 d . U . . .
H49F H 1.350250 0.661851 0.518986 0.200 Uiso 1 1 calc R . . . .
H49G H 1.321313 0.687430 0.492304 0.200 Uiso 1 1 calc R . . . .
C495 C 0.6658(3) 0.8818(5) -0.1205(4) 0.173(6) Uani 1 1 d . . . . .
C496 C 0.6257(3) 0.7432(4) -0.1230(3) 0.147(3) Uani 1 1 d . . . . .
C498 C 1.2306(3) 0.7877(2) 0.2804(3) 0.141(3) Uani 1 1 d . . . . .
H498 H 1.241653 0.806567 0.270774 0.169 Uiso 1 1 calc R . . . .
C499 C 0.9608(3) 0.6278(2) 0.3727(3) 0.170(4) Uani 1 1 d . . . . .
H499 H 0.977193 0.635104 0.359244 0.204 Uiso 1 1 calc R . . . .
C500 C 0.5149(3) 0.9177(3) -0.1269(3) 0.149(3) Uani 1 1 d . . . . .
C502 C 1.4792(2) 0.6795(2) 0.3030(2) 0.131(3) Uani 1 1 d . . . . .
H502 H 1.502936 0.674566 0.322837 0.157 Uiso 1 1 calc R . . . .
C503 C 0.5930(4) 0.9472(4) -0.1520(3) 0.179(5) Uani 1 1 d . . . . .
C504 C 0.4107(3) 0.9504(3) -0.1388(4) 0.206(6) Uani 1 1 d . . . . .
H50D H 0.389860 0.955757 -0.131843 0.247 Uiso 1 1 calc R . . . .
H50E H 0.426920 0.969722 -0.130218 0.247 Uiso 1 1 calc R . . . .
C505 C 1.7147(3) 0.9745(3) 0.5295(4) 0.199(5) Uani 1 1 d . . . . .
H50F H 1.700405 0.978799 0.545805 0.298 Uiso 1 1 calc GR . . . .
H50G H 1.737407 0.985761 0.541250 0.298 Uiso 1 1 calc GR . . . .
H50H H 1.718373 0.950307 0.528246 0.298 Uiso 1 1 calc GR . . . .
C506 C 1.3511(3) 0.7366(3) 0.6213(5) 0.157(3) Uani 1 1 d . . . . .
H506 H 1.330818 0.722866 0.614374 0.188 Uiso 1 1 calc R . . . .
C507 C 1.1729(3) 0.6072(3) 0.4935(4) 0.231(4) Uani 1 1 d D U . . .
H507 H 1.186731 0.599958 0.477022 0.277 Uiso 1 1 calc R . . . .
C508 C 1.6368(3) 0.8930(2) 0.5624(4) 0.198(5) Uani 1 1 d . . . . .
H508 H 1.633164 0.894545 0.533623 0.237 Uiso 1 1 calc R . . . .
C510 C 1.3323(3) 0.9626(2) 0.6528(3) 0.153(3) Uani 1 1 d . . . . .
H51F H 1.332093 0.987402 0.654359 0.184 Uiso 1 1 calc R . . . .
H51G H 1.352436 0.954040 0.675319 0.184 Uiso 1 1 calc R . . . .
C511 C 1.2318(2) 0.9292(2) 0.4162(4) 0.182(4) Uani 1 1 d . . . . .
H51A H 1.241726 0.909074 0.431651 0.272 Uiso 1 1 calc GR . . . .
H51B H 1.240071 0.949187 0.432668 0.272 Uiso 1 1 calc GR . . . .
H51C H 1.239201 0.930387 0.393303 0.272 Uiso 1 1 calc GR . . . .
C512 C 0.7385(2) 0.7486(3) 0.2117(3) 0.153(3) Uani 1 1 d . . . . .
H51D H 0.756165 0.730748 0.214603 0.183 Uiso 1 1 calc R . . . .
H51E H 0.744729 0.760542 0.237225 0.183 Uiso 1 1 calc R . . . .
C513 C 1.0347(4) 0.5960(2) 0.0966(5) 0.295(11) Uani 1 1 d . . . . .
H513 H 1.020543 0.598845 0.114016 0.354 Uiso 1 1 calc R . . . .
C514 C 0.5867(3) 1.1483(2) -0.1513(3) 0.170(4) Uani 1 1 d . . . . .
H514 H 0.605218 1.154696 -0.125704 0.204 Uiso 1 1 calc R . . . .
C515 C 0.5868(4) 0.9775(3) -0.1717(3) 0.203(6) Uani 1 1 d . . . . .
H515 H 0.566147 0.989824 -0.174582 0.243 Uiso 1 1 calc R . . . .
C516 C 1.2970(4) 0.9477(3) 0.6540(4) 0.171(4) Uani 1 1 d . . . . .
H516 H 1.296503 0.923199 0.647720 0.205 Uiso 1 1 calc R . . . .
C517 C 1.1456(3) 0.5343(3) 0.3447(4) 0.175(4) Uani 1 1 d . . . . .
H517 H 1.143009 0.509387 0.341450 0.210 Uiso 1 1 calc R . . . .
C519 C 1.2921(3) 0.7629(3) 0.3187(3) 0.194(5) Uani 1 1 d . . . . .
H51H H 1.312920 0.777347 0.323324 0.233 Uiso 1 1 calc R . . . .
H51I H 1.296730 0.748227 0.342008 0.233 Uiso 1 1 calc R . . . .
C522 C 0.5720(3) 0.6469(2) 0.1834(3) 0.184(4) Uani 1 1 d . . . . .
H52A H 0.596775 0.650182 0.187226 0.276 Uiso 1 1 calc GR . . . .
H52B H 0.562025 0.629723 0.163144 0.276 Uiso 1 1 calc GR . . . .
H52C H 0.569856 0.639570 0.208279 0.276 Uiso 1 1 calc GR . . . .
C523 C 0.6804(2) 0.7531(2) 0.1331(3) 0.150(3) Uani 1 1 d . . . . .
H52D H 0.659581 0.766829 0.131129 0.180 Uiso 1 1 calc R . . . .
H52E H 0.676146 0.743055 0.106829 0.180 Uiso 1 1 calc R . . . .
C525 C 1.4846(3) 0.7042(3) 0.2707(3) 0.177(4) Uani 1 1 d . . . . .
H52F H 1.495648 0.691910 0.254775 0.265 Uiso 1 1 calc GR . . . .
H52G H 1.499747 0.722985 0.284062 0.265 Uiso 1 1 calc GR . . . .
H52H H 1.461871 0.712919 0.253599 0.265 Uiso 1 1 calc GR . . . .
C526 C 0.4830(4) 0.9317(3) -0.1281(3) 0.169(4) Uani 1 1 d . . . . .
H526 H 0.476468 0.953649 -0.138050 0.202 Uiso 1 1 calc R . . . .
C527 C 0.9829(3) 0.7611(2) 0.3288(3) 0.155(3) Uani 1 1 d . . . . .
H52I H 0.970149 0.775642 0.340845 0.232 Uiso 1 1 calc GR . . . .
H52J H 0.997550 0.774981 0.318350 0.232 Uiso 1 1 calc GR . . . .
H52K H 0.997857 0.745639 0.348635 0.232 Uiso 1 1 calc GR . . . .
C530 C 1.3911(4) 0.7733(2) 0.6683(3) 0.141(3) Uani 1 1 d . . . . .
H530 H 1.397608 0.784749 0.692808 0.169 Uiso 1 1 calc R . . . .
C531 C 0.5572(3) 0.7052(2) 0.2045(3) 0.162(3) Uani 1 1 d . . . . .
H53A H 0.550875 0.694160 0.225207 0.243 Uiso 1 1 calc GR . . . .
H53B H 0.542282 0.725014 0.194985 0.243 Uiso 1 1 calc GR . . . .
H53C H 0.581786 0.712200 0.215239 0.243 Uiso 1 1 calc GR . . . .
C532 C 0.8614(5) 0.5643(3) 0.1543(4) 0.249(5) Uani 1 1 d . U . . .
H53F H 0.862770 0.558932 0.181470 0.299 Uiso 1 1 calc R . . . .
H53G H 0.882338 0.555014 0.150134 0.299 Uiso 1 1 calc R . . . .
C534 C 0.8487(3) 1.0214(3) 0.3028(4) 0.187(4) Uani 1 1 d . . . . .
H534 H 0.830460 1.012399 0.278323 0.224 Uiso 1 1 calc R . . . .
C535 C 1.1146(2) 1.01308(19) 0.4805(2) 0.133(3) Uani 1 1 d . . . . .
H53H H 1.123916 0.999819 0.463572 0.200 Uiso 1 1 calc GR . . . .
H53I H 1.124023 1.004383 0.507491 0.200 Uiso 1 1 calc GR . . . .
H53J H 1.121625 1.036596 0.480268 0.200 Uiso 1 1 calc GR . . . .
C537 C 0.9805(4) 0.6099(2) 0.4071(3) 0.190(5) Uani 1 1 d . . . . .
H53K H 0.994257 0.625785 0.427355 0.286 Uiso 1 1 calc GR . . . .
H53L H 0.996312 0.594234 0.400922 0.286 Uiso 1 1 calc GR . . . .
H53M H 0.964598 0.597420 0.416952 0.286 Uiso 1 1 calc GR . . . .
C538 C 0.6421(3) 0.6886(3) -0.0874(4) 0.179(4) Uani 1 1 d D . . . .
H53D H 0.618381 0.678661 -0.097951 0.215 Uiso 1 1 calc R . . . .
H53E H 0.645164 0.699380 -0.061726 0.215 Uiso 1 1 calc R . . . .
C539 C 0.3998(4) 0.9485(4) -0.1797(6) 0.250(7) Uani 1 1 d . . . . .
H539 H 0.420827 0.947379 -0.187735 0.300 Uiso 1 1 calc R . . . .
C542 C 0.6373(4) 0.8139(4) -0.2063(3) 0.163(4) Uani 1 1 d . . . . .
H542 H 0.638812 0.829836 -0.225181 0.196 Uiso 1 1 calc R . . . .
C544 C 0.7985(3) 0.9554(3) 0.0501(3) 0.208(5) Uani 1 1 d . . . . .
H54D H 0.822566 0.963848 0.061060 0.313 Uiso 1 1 calc GR . . . .
H54E H 0.783067 0.973051 0.034503 0.313 Uiso 1 1 calc GR . . . .
H54F H 0.797644 0.935938 0.033242 0.313 Uiso 1 1 calc GR . . . .
C545 C 0.7347(3) 1.0195(3) -0.1070(4) 0.180(4) Uani 1 1 d . . . . .
H545 H 0.732003 0.997154 -0.120420 0.216 Uiso 1 1 calc R . . . .
C546 C 0.9980(3) 0.9953(2) 0.1268(3) 0.170(4) Uani 1 1 d . . . . .
H54G H 0.991159 0.973133 0.114775 0.255 Uiso 1 1 calc GR . . . .
H54H H 1.021453 0.993976 0.147027 0.255 Uiso 1 1 calc GR . . . .
H54I H 0.998167 1.011422 0.106426 0.255 Uiso 1 1 calc GR . . . .
C547 C 1.6528(3) 0.8564(3) 0.5795(6) 0.296(10) Uani 1 1 d . . . . .
H54J H 1.654075 0.854321 0.606910 0.444 Uiso 1 1 calc GR . . . .
H54K H 1.676275 0.854104 0.578297 0.444 Uiso 1 1 calc GR . . . .
H54L H 1.637530 0.838767 0.563514 0.444 Uiso 1 1 calc GR . . . .
C548 C 1.3210(3) 0.8555(4) 0.6957(3) 0.219(6) Uani 1 1 d . . . . .
H54M H 1.298774 0.864676 0.676892 0.263 Uiso 1 1 calc R . . . .
H54N H 1.323585 0.832226 0.687731 0.263 Uiso 1 1 calc R . . . .
C549 C 1.0099(4) 0.5808(2) 0.0682(3) 0.191(5) Uani 1 1 d . . . . .
H54A H 1.009505 0.589150 0.042668 0.286 Uiso 1 1 calc GR . . . .
H54B H 0.987223 0.585128 0.070932 0.286 Uiso 1 1 calc GR . . . .
H54C H 1.014430 0.556538 0.069894 0.286 Uiso 1 1 calc GR . . . .
C550 C 1.1805(3) 0.5437(3) 0.3410(4) 0.217(6) Uani 1 1 d . . . . .
H55A H 1.187331 0.526361 0.325984 0.325 Uiso 1 1 calc GR . . . .
H55B H 1.198441 0.545592 0.367379 0.325 Uiso 1 1 calc GR . . . .
H55C H 1.178136 0.565295 0.327288 0.325 Uiso 1 1 calc GR . . . .
C551 C 0.8826(3) 0.9720(3) -0.0162(4) 0.175(4) Uani 1 1 d . . . . .
H551 H 0.889613 0.990195 -0.030863 0.210 Uiso 1 1 calc R . . . .
C553 C 0.7030(3) 0.7331(3) 0.2015(4) 0.179(4) Uani 1 1 d . . . . .
H55D H 0.705772 0.711811 0.216461 0.215 Uiso 1 1 calc R . . . .
H55E H 0.688630 0.748226 0.211300 0.215 Uiso 1 1 calc R . . . .
C554 C 1.2958(4) 0.9512(3) 0.6969(4) 0.243(7) Uani 1 1 d . . . . .
H55I H 1.294624 0.928811 0.707667 0.364 Uiso 1 1 calc GR . . . .
H55J H 1.274999 0.964119 0.695785 0.364 Uiso 1 1 calc GR . . . .
H55K H 1.316879 0.962776 0.713938 0.364 Uiso 1 1 calc GR . . . .
C555 C 0.5368(4) 0.9406(3) -0.1428(3) 0.179(4) Uani 1 1 d . . . . .
C556 C 0.2811(3) 0.9662(4) -0.0871(5) 0.242(7) Uani 1 1 d . . . . .
H55F H 0.257534 0.975518 -0.099685 0.363 Uiso 1 1 calc GR . . . .
H55G H 0.281691 0.943187 -0.096354 0.363 Uiso 1 1 calc GR . . . .
H55H H 0.297978 0.980004 -0.094105 0.363 Uiso 1 1 calc GR . . . .
C557 C 0.7858(2) 0.9444(3) 0.0854(5) 0.226(7) Uani 1 1 d . . . . .
H557 H 0.796532 0.958918 0.109182 0.272 Uiso 1 1 calc R . . . .
C558 C 0.9527(3) 1.0375(2) 0.1216(4) 0.193(4) Uani 1 1 d . . . . .
H55L H 0.941538 1.050033 0.137200 0.290 Uiso 1 1 calc GR . . . .
H55M H 0.934854 1.029922 0.096959 0.290 Uiso 1 1 calc GR . . . .
H55N H 0.969580 1.052002 0.115618 0.290 Uiso 1 1 calc GR . . . .
C562 C 1.4619(3) 0.6448(3) 0.2858(3) 0.194(5) Uani 1 1 d . . . . .
H56F H 1.439576 0.648839 0.264208 0.291 Uiso 1 1 calc GR . . . .
H56G H 1.457670 0.631851 0.306611 0.291 Uiso 1 1 calc GR . . . .
H56H H 1.477622 0.632290 0.275725 0.291 Uiso 1 1 calc GR . . . .
C563 C 0.6918(3) 0.7610(4) -0.0187(4) 0.157(4) Uani 1 1 d . . . . .
H563 H 0.709936 0.744985 -0.014560 0.188 Uiso 1 1 calc R . . . .
C564 C 1.3170(3) 0.8424(2) 0.3503(3) 0.170(4) Uani 1 1 d . . . . .
H56I H 1.320550 0.866521 0.355086 0.255 Uiso 1 1 calc GR . . . .
H56J H 1.308924 0.838028 0.321828 0.255 Uiso 1 1 calc GR . . . .
H56K H 1.339111 0.830508 0.363373 0.255 Uiso 1 1 calc GR . . . .
C565 C 0.6835(3) 0.7259(3) 0.1615(4) 0.193(5) Uani 1 1 d . . . . .
H56A H 0.659574 0.719099 0.159546 0.232 Uiso 1 1 calc R . . . .
H56B H 0.694384 0.706314 0.153515 0.232 Uiso 1 1 calc R . . . .
C566 C 0.6548(3) 0.7621(4) -0.1707(4) 0.181(4) Uani 1 1 d . . . . .
H566 H 0.668795 0.742482 -0.165509 0.218 Uiso 1 1 calc R . . . .
C567 C 1.3599(4) 0.7545(4) 0.6542(5) 0.165(4) Uani 1 1 d . . . . .
H567 H 1.344670 0.754610 0.668781 0.198 Uiso 1 1 calc R . . . .
C568 C 1.4686(4) 1.0400(4) 0.7515(4) 0.254(6) Uani 1 1 d . U . . .
H568 H 1.449874 1.057400 0.746455 0.304 Uiso 1 1 calc R . . . .
C569 C 1.3111(3) 0.6272(3) 0.5524(4) 0.212(4) Uani 1 1 d . U . . .
H56L H 1.334796 0.618508 0.557986 0.317 Uiso 1 1 calc GR . . . .
H56M H 1.294669 0.608369 0.548281 0.317 Uiso 1 1 calc GR . . . .
H56N H 1.310529 0.640700 0.574804 0.317 Uiso 1 1 calc GR . . . .
C570 C 1.3003(3) 0.6492(3) 0.5149(4) 0.200(3) Uani 1 1 d . U . . .
H570 H 1.297387 0.634098 0.491893 0.241 Uiso 1 1 calc R . . . .
C573 C 1.4768(4) 1.0372(4) 0.7150(4) 0.234(5) Uani 1 1 d . U . . .
H57A H 1.498638 1.024086 0.720335 0.281 Uiso 1 1 calc R . . . .
H57B H 1.480535 1.059838 0.705946 0.281 Uiso 1 1 calc R . . . .
C574 C 1.2872(3) 0.7416(4) 0.2834(4) 0.233(7) Uani 1 1 d . . . . .
H57C H 1.309606 0.742118 0.278504 0.280 Uiso 1 1 calc R . . . .
H57D H 1.284044 0.718249 0.290899 0.280 Uiso 1 1 calc R . . . .
C575 C 0.6889(3) 0.8961(4) -0.1374(3) 0.200(6) Uani 1 1 d . . . . .
H575 H 0.710238 0.884367 -0.132830 0.240 Uiso 1 1 calc R . . . .
C577 C 0.8247(6) 0.5487(4) 0.1212(5) 0.318(7) Uani 1 1 d . U . . .
H577 H 0.802714 0.558592 0.122796 0.382 Uiso 1 1 calc R . . . .
C579 C 1.2650(3) 0.9651(3) 0.6205(4) 0.182(4) Uani 1 1 d . . . . .
H57E H 1.269800 0.989130 0.619468 0.273 Uiso 1 1 calc GR . . . .
H57F H 1.243565 0.962164 0.626559 0.273 Uiso 1 1 calc GR . . . .
H57G H 1.261885 0.954784 0.594975 0.273 Uiso 1 1 calc GR . . . .
C581 C 0.6130(7) 0.9911(7) -0.1886(6) 0.290(16) Uani 1 1 d . . . . .
H581 H 0.607728 1.009951 -0.205716 0.348 Uiso 1 1 calc R . . . .
C583 C 1.0640(3) 0.5754(2) 0.1267(4) 0.219(6) Uani 1 1 d . . . . .
H58A H 1.069413 0.584981 0.153064 0.329 Uiso 1 1 calc GR . . . .
H58B H 1.085024 0.576060 0.119489 0.329 Uiso 1 1 calc GR . . . .
H58C H 1.056301 0.552112 0.126530 0.329 Uiso 1 1 calc GR . . . .
C584 C 0.6435(8) 0.9758(6) -0.1789(4) 0.281(15) Uani 1 1 d . . . . .
H584 H 0.660913 0.987765 -0.185258 0.337 Uiso 1 1 calc R . . . .
C588 C 0.6550(5) 0.9432(4) -0.1598(3) 0.234(9) Uani 1 1 d . . . . .
C590 C 1.1464(4) 0.5426(3) 0.3856(4) 0.216(6) Uani 1 1 d . . . . .
H59A H 1.147524 0.567026 0.389193 0.324 Uiso 1 1 calc GR . . . .
H59B H 1.167047 0.532259 0.405144 0.324 Uiso 1 1 calc GR . . . .
H59C H 1.125163 0.533976 0.388969 0.324 Uiso 1 1 calc GR . . . .
C593 C 1.0090(3) 1.00104(18) 0.2995(2) 0.131(3) Uani 1 1 d . . . . .
H593 H 1.023546 1.020840 0.312614 0.157 Uiso 1 1 calc R . . . .
C594 C 0.8602(5) 1.0536(3) 0.2915(5) 0.291(9) Uani 1 1 d . . . . .
H59G H 0.866419 1.069162 0.313914 0.437 Uiso 1 1 calc GR . . . .
H59H H 0.841248 1.063301 0.269155 0.437 Uiso 1 1 calc GR . . . .
H59I H 0.880757 1.049886 0.283947 0.437 Uiso 1 1 calc GR . . . .
C599 C 0.7474(4) 1.0483(4) -0.1300(5) 0.259(7) Uani 1 1 d . . . . .
H59D H 0.741510 1.041767 -0.157699 0.388 Uiso 1 1 calc GR . . . .
H59E H 0.772857 1.051150 -0.117750 0.388 Uiso 1 1 calc GR . . . .
H59F H 0.735732 1.069466 -0.128599 0.388 Uiso 1 1 calc GR . . . .
C600 C 1.1365(3) 0.9962(2) 0.1584(4) 0.200(4) Uani 1 1 d D U . . .
H600 H 1.153962 1.000864 0.185235 0.240 Uiso 1 1 calc R . . . .
C602 C 0.6042(5) 1.1362(4) -0.1792(5) 0.266(8) Uani 1 1 d . . . . .
H60A H 0.629703 1.136470 -0.165716 0.399 Uiso 1 1 calc GR . . . .
H60B H 0.597848 1.150994 -0.202279 0.399 Uiso 1 1 calc GR . . . .
H60C H 0.596520 1.113254 -0.187734 0.399 Uiso 1 1 calc GR . . . .
C603 C 0.8092(4) 0.5944(3) -0.0294(3) 0.244(5) Uani 1 1 d . U . . .
H603 H 0.827823 0.582745 -0.036605 0.293 Uiso 1 1 calc R . . . .
S04 S 0.41583(6) 0.58856(5) -0.03025(7) 0.1245(6) Uani 1 1 d . . . . .
O139 O 0.39202(13) 0.57726(13) -0.07166(18) 0.1443(18) Uani 1 1 d . . . . .
C405 C 0.45653(17) 0.59979(18) -0.0339(2) 0.120(2) Uani 1 1 d . . . . .
H40C H 0.467800 0.579735 -0.039661 0.180 Uiso 1 1 calc GR . . . .
H40D H 0.471668 0.609667 -0.008947 0.180 Uiso 1 1 calc GR . . . .
H40E H 0.452651 0.616177 -0.055230 0.180 Uiso 1 1 calc GR . . . .
C473 C 0.4028(3) 0.62990(18) -0.0246(3) 0.156(3) Uani 1 1 d . . . . .
H47H H 0.400147 0.642884 -0.048462 0.234 Uiso 1 1 calc GR . . . .
H47I H 0.420549 0.640449 -0.001841 0.234 Uiso 1 1 calc GR . . . .
H47J H 0.380334 0.629328 -0.020405 0.234 Uiso 1 1 calc GR . . . .
S05 S 0.58684(6) 0.91445(5) 0.01369(7) 0.1265(6) Uani 1 1 d . . . . .
O219 O 0.60717(14) 0.91068(13) 0.05861(16) 0.1414(17) Uani 1 1 d . . . . .
C475 C 0.54164(18) 0.9041(2) 0.0047(2) 0.128(2) Uani 1 1 d . . . . .
H47K H 0.540486 0.883495 0.018985 0.192 Uiso 1 1 calc GR . . . .
H47L H 0.529316 0.900681 -0.023612 0.192 Uiso 1 1 calc GR . . . .
H47M H 0.530558 0.922513 0.013933 0.192 Uiso 1 1 calc GR . . . .
C497 C 0.5963(2) 0.8771(2) -0.0087(3) 0.139(3) Uani 1 1 d . . . . .
H49H H 0.620974 0.877328 -0.006471 0.209 Uiso 1 1 calc GR . . . .
H49I H 0.581339 0.876417 -0.036632 0.209 Uiso 1 1 calc GR . . . .
H49J H 0.591839 0.857271 0.004770 0.209 Uiso 1 1 calc GR . . . .
S07 S 0.99866(9) 0.75699(7) 0.13853(10) 0.1803(10) Uani 1 1 d . . . . .
O283 O 1.0224(2) 0.78905(17) 0.1448(3) 0.195(3) Uani 1 1 d . . . . .
O486 O 1.0567(3) 0.7937(3) 0.2236(4) 0.240(4) Uani 1 1 d . . . . .
H48F H 1.072721 0.778584 0.233329 0.360 Uiso 1 1 d G . . . .
H48G H 1.060805 0.801583 0.203346 0.360 Uiso 1 1 d G . . . .
C391 C 1.02586(19) 0.73101(16) 0.1794(2) 0.122(2) Uani 1 1 d . . . . .
H39F H 1.049023 0.741338 0.191265 0.184 Uiso 1 1 calc GR . . . .
H39G H 1.028380 0.708601 0.169531 0.184 Uiso 1 1 calc GR . . . .
H39H H 1.014778 0.729125 0.199267 0.184 Uiso 1 1 calc GR . . . .
C576 C 0.9733(3) 0.7618(3) 0.1683(3) 0.184(4) Uani 1 1 d . . . . .
H57H H 0.988662 0.764441 0.195836 0.276 Uiso 1 1 calc GR . . . .
H57I H 0.958517 0.741861 0.165766 0.276 Uiso 1 1 calc GR . . . .
H57J H 0.958360 0.781678 0.159830 0.276 Uiso 1 1 calc GR . . . .
S11 S 1.14260(11) 0.66222(10) 0.16833(12) 0.2098(13) Uani 1 1 d . . . . .
O469 O 1.1571(3) 0.6286(2) 0.1793(4) 0.271(5) Uani 1 1 d . . . . .
C536 C 1.1791(3) 0.6892(3) 0.1833(4) 0.206(5) Uani 1 1 d . . . . .
H53N H 1.190646 0.687927 0.211985 0.308 Uiso 1 1 calc GR . . . .
H53O H 1.171298 0.712291 0.175678 0.308 Uiso 1 1 calc GR . . . .
H53P H 1.195530 0.682419 0.170489 0.308 Uiso 1 1 calc GR . . . .
C560 C 1.1299(4) 0.6699(4) 0.2072(4) 0.273(8) Uani 1 1 d . . . . .
H56O H 1.112161 0.653454 0.207491 0.409 Uiso 1 1 calc GR . . . .
H56P H 1.119969 0.692571 0.204808 0.409 Uiso 1 1 calc GR . . . .
H56Q H 1.150186 0.668227 0.231721 0.409 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C267 S01 C222 92.6(4) . . ?
C264 S02 C207 92.9(4) . . ?
C296 S03 C437 92.4(4) . . ?
C431 S06 C331 92.7(5) . . ?
O049 S08 C487 110.4(4) . . ?
O049 S08 C527 120.5(5) . . ?
C527 S08 C487 103.1(5) . . ?
C064 O10 C298 116.7(5) . . ?
C132 O022 C272 117.1(6) . . ?
C124 O023 C315 118.6(5) . . ?
C168 O024 C373 116.6(6) . . ?
C258 O031 C328 117.6(5) . . ?
C228 O039 C305 118.7(6) . . ?
C260 O046 C368 116.6(6) . . ?
C074 O051 C433 118.9(6) . . ?
C259 O057 C400 119.7(6) . . ?
C306 O061 C392 116.2(6) . . ?
C223 O067 C355 117.5(5) . . ?
C276 O085 C425 118.3(6) . . ?
C158 O094 C490 116.6(6) . . ?
C187 O105 C423 119.4(7) . . ?
C354 O106 C466 118.6(7) . . ?
C409 O138 C378 118.4(6) . . ?
C352 O141 C472 118.5(8) . . ?
C284 O161 C468 113.7(6) . . ?
C390 O174 C459 117.9(6) . . ?
C363 O180 C478 117.3(7) . . ?
C412 O246 C510 117.5(7) . . ?
C440 O262 C494 121.5(8) . . ?
C345 O333 C532 117.4(9) . . ?
C460 O366 C548 116.6(7) . . ?
C465 O382 C504 119.5(10) . . ?
C457 O434 C573 119.0(10) . . ?
C496 O453 C538 116.7(9) . . ?
C555 O488 H488 109.6 . . ?
C9 O589 C22 106(2) . . ?
C028 N09 H09 115.3 . . ?
C028 N09 C043 129.5(5) . . ?
C043 N09 H09 115.3 . . ?
C109 N12 C043 117.5(5) . . ?
C037 N015 C092 116.8(5) . . ?
C083 N018 C100 116.4(5) . . ?
C080 N019 H019 115.6 . . ?
C091 N019 H019 115.6 . . ?
C091 N019 C080 128.8(6) . . ?
N063 N020 H020 119.4 . . ?
C154 N020 H020 119.4 . . ?
C154 N020 N063 121.2(5) . . ?
C033 N021 C080 118.1(5) . . ?
C109 N026 H026 114.5 . . ?
C165 N026 H026 114.5 . . ?
C165 N026 C109 131.0(6) . . ?
C117 N027 C114 118.3(6) . . ?
C159 N029 C103 116.4(6) . . ?
C240 N030 C209 116.6(6) . . ?
C268 N032 C079 117.7(5) . . ?
C025 N034 C093 117.5(6) . . ?
C084 N035 H035 115.4 . . ?
C127 N035 H035 115.4 . . ?
C127 N035 C084 129.1(6) . . ?
C112 N036 C120 116.4(6) . . ?
C221 N040 C224 117.3(6) . . ?
C229 N041 C079 117.7(6) . . ?
C197 N042 C148 117.6(6) . . ?
C227 N047 C123 115.0(6) . . ?
C103 N048 C347 117.8(6) . . ?
C211 N050 C073 118.5(5) . . ?
C033 N052 H052 113.4 . . ?
C196 N052 H052 113.3 . . ?
C196 N052 C033 133.3(6) . . ?
C164 N055 C205 115.5(6) . . ?
C199 N059 C150 116.3(6) . . ?
C146 N060 H060 114.6 . . ?
C146 N060 C149 130.8(6) . . ?
C149 N060 H060 114.6 . . ?
C194 N062 C126 119.5(6) . . ?
N020 N063 H063 121.2 . . ?
C045 N063 N020 117.5(5) . . ?
C045 N063 H063 121.2 . . ?
C044 N068 H068 115.9 . . ?
C044 N068 C133 128.3(6) . . ?
C133 N068 H068 115.9 . . ?
C134 N070 H070 115.4 . . ?
C218 N070 H070 115.4 . . ?
C218 N070 C134 129.2(6) . . ?
C321 N071 C117 117.1(6) . . ?
C166 N075 C160 114.8(6) . . ?
C172 N076 C163 120.0(6) . . ?
C257 N077 C209 115.1(6) . . ?
C170 N081 H081 115.3 . . ?
C170 N081 C221 129.4(6) . . ?
C221 N081 H081 115.3 . . ?
C252 N088 H088 115.5 . . ?
C252 N088 C256 128.9(8) . . ?
C256 N088 H088 115.5 . . ?
C152 N098 H098 114.7 . . ?
C152 N098 C240 130.7(6) . . ?
C240 N098 H098 114.6 . . ?
O220 N104 O266 123.9(7) . . ?
O220 N104 C210 117.2(7) . . ?
O266 N104 C210 118.8(7) . . ?
N198 N110 H110 121.7 . . ?
C215 N110 H110 121.7 . . ?
C215 N110 N198 116.7(6) . . ?
C313 N116 H116 114.9 . . ?
C347 N116 H116 114.9 . . ?
C347 N116 C313 130.2(6) . . ?
C252 N118 C199 116.8(7) . . ?
C321 N121 H121 114.5 . . ?
C396 N121 H121 114.5 . . ?
C396 N121 C321 130.9(8) . . ?
C115 N122 H122 114.1 . . ?
C115 N122 C261 131.8(7) . . ?
C261 N122 H122 114.1 . . ?
C224 N125 H125 116.2 . . ?
C322 N125 H125 116.1 . . ?
C322 N125 C224 127.7(6) . . ?
C090 N129 H129 115.6 . . ?
C225 N129 H129 115.6 . . ?
C225 N129 C090 128.9(6) . . ?
C351 N130 C312 117.8(7) . . ?
C089 N131 C120 122.2(6) . . ?
N173 N140 H140 118.9 . . ?
C367 N140 H140 118.9 . . ?
C367 N140 N173 122.1(7) . . ?
C113 N142 C195 117.0(6) . . ?
C269 N144 H144 117.1 . . ?
C310 N144 H144 117.1 . . ?
C310 N144 C269 125.9(7) . . ?
N245 N151 H151 119.4 . . ?
N245 N151 C274 121.2(6) . . ?
C274 N151 H151 119.4 . . ?
C294 N153 H153 116.2 . . ?
C332 N153 H153 116.2 . . ?
C332 N153 C294 127.5(6) . . ?
C182 N155 H155 114.9 . . ?
C182 N155 C229 130.2(6) . . ?
C229 N155 H155 114.9 . . ?
C292 N162 C177 119.2(6) . . ?
C214 N171 H171 120.2 . . ?
C214 N171 C316 119.5(6) . . ?
C316 N171 H171 120.2 . . ?
N140 N173 H173 122.7 . . ?
C416 N173 N140 114.6(6) . . ?
C416 N173 H173 122.7 . . ?
C090 N175 C123 119.6(6) . . ?
C307 N176 C323 120.4(7) . . ?
C247 N178 C374 116.7(7) . . ?
C320 N181 C318 118.7(7) . . ?
O099 N184 C119 118.0(6) . . ?
O128 N184 O099 125.5(7) . . ?
O128 N184 C119 116.4(7) . . ?
C287 N189 C323 119.0(7) . . ?
N110 N198 H198 120.4 . . ?
C362 N198 N110 119.1(7) . . ?
C362 N198 H198 120.4 . . ?
C383 N204 H204 117.1 . . ?
C383 N204 C424 125.9(8) . . ?
C424 N204 H204 117.1 . . ?
C126 N230 C167 123.3(6) . . ?
C419 N231 C319 117.0(7) . . ?
C308 N235 C195 116.9(6) . . ?
C307 N236 H236 113.1 . . ?
C413 N236 H236 113.1 . . ?
C413 N236 C307 133.7(8) . . ?
C439 N238 C424 120.0(9) . . ?
C290 N239 C443 116.8(9) . . ?
N151 N245 H245 120.9 . . ?
C297 N245 N151 118.1(7) . . ?
C297 N245 H245 121.0 . . ?
C335 N250 C275 118.7(7) . . ?
C308 N279 H279 114.1 . . ?
C308 N279 C386 131.7(7) . . ?
C386 N279 H279 114.1 . . ?
C319 N295 C237 118.8(7) . . ?
C439 N299 H299 115.5 . . ?
C464 N299 H299 115.5 . . ?
C464 N299 C439 129.0(11) . . ?
C500 N343 C350 116.8(8) . . ?
O353 N356 C401 119.5(10) . . ?
O454 N356 O353 119.0(11) . . ?
O454 N356 C401 121.0(9) . . ?
C415 N364 C335 123.9(8) . . ?
C495 N388 C485 118.9(13) . . ?
C503 N404 H404 119.0 . . ?
C503 N404 C555 122.1(11) . . ?
C555 N404 H404 118.9 . . ?
O428 N444 C418 119.6(11) . . ?
O449 N444 O428 118.3(13) . . ?
O449 N444 C418 121.9(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C534 C1 H1A 109.5 . . ?
C534 C1 H1B 109.5 . . ?
C534 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C551 C2 H2A 109.5 . . ?
C551 C2 H2B 109.5 . . ?
C551 C2 H2C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C551 C3 H3A 109.4 . . ?
C551 C3 H3B 109.5 . . ?
C551 C3 H3C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C482 C5 H5A 109.5 . . ?
C482 C5 H5B 109.4 . . ?
C482 C5 H5C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C600 C6 H6A 109.4 . . ?
C600 C6 H6B 109.6 . . ?
C600 C6 H6C 109.4 . . ?
C39 C7 H7 104.1 . . ?
C190 C7 H7 104.0 . . ?
C190 C7 C39 127.1(19) . . ?
C190 C7 C538 107.2(17) . . ?
C538 C7 H7 104.1 . . ?
C538 C7 C39 108.1(16) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C499 C8 H8A 109.5 . . ?
C499 C8 H8B 109.5 . . ?
C499 C8 H8C 109.5 . . ?
O589 C9 C588 103(3) . . ?
C575 C9 O589 138(4) . . ?
C575 C9 C588 117.3(17) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C452 C10 H10A 109.4 . . ?
C452 C10 H10B 109.5 . . ?
C452 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C603 C11 H11A 109.3 . . ?
C603 C11 H11B 109.5 . . ?
C603 C11 H11C 109.6 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C600 C12 H12A 109.6 . . ?
C600 C12 H12B 109.4 . . ?
C600 C12 H12C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C14 H14A 109.5 . . ?
C25 C14 H14B 109.5 . . ?
C25 C14 H14C 109.4 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C508 C15 H15A 109.5 . . ?
C508 C15 H15B 109.5 . . ?
C508 C15 H15C 109.4 . . ?
C542 C16 H16 121.3 . . ?
C542 C16 C566 117.5(13) . . ?
C566 C16 H16 121.2 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C545 C17 H17A 109.5 . . ?
C545 C17 H17B 109.4 . . ?
C545 C17 H17C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C557 C20 H20A 109.5 . . ?
C557 C20 H20B 109.4 . . ?
C557 C20 H20C 109.5 . . ?
O589 C22 H22A 107.7 . . ?
O589 C22 H22B 107.8 . . ?
O589 C22 C26 118.5(17) . . ?
H22A C22 H22B 107.1 . . ?
C26 C22 H22A 107.6 . . ?
C26 C22 H22B 107.7 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C507 C23 H23A 109.4 . . ?
C507 C23 H23B 109.5 . . ?
C507 C23 H23C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C577 C24 H24A 109.5 . . ?
C577 C24 H24B 109.5 . . ?
C577 C24 H24C 109.4 . . ?
N034 C025 C028 117.2(6) . . ?
N034 C025 C241 123.5(7) . . ?
C241 C025 C028 119.3(7) . . ?
C14 C25 H25 112.7 . . ?
C78 C25 C14 109.3(14) . . ?
C78 C25 H25 112.7 . . ?
C548 C25 C14 102.9(12) . . ?
C548 C25 H25 112.7 . . ?
C548 C25 C78 105.9(15) . . ?
C22 C26 H26 109.3 . . ?
C22 C26 C29 115.4(18) . . ?
C27 C26 C22 93.9(15) . . ?
C27 C26 H26 109.6 . . ?
C27 C26 C29 118.2(13) . . ?
C29 C26 H26 109.4 . . ?
C26 C27 H27A 112.5 . . ?
C26 C27 H27B 112.8 . . ?
C26 C27 H27C 112.9 . . ?
H27A C27 H27B 106.1 . . ?
H27A C27 H27C 106.0 . . ?
H27B C27 H27C 106.0 . . ?
O014 C028 N09 125.5(6) . . ?
O014 C028 C025 122.2(6) . . ?
N09 C028 C025 112.3(6) . . ?
C26 C29 H29A 110.7 . . ?
C26 C29 H29B 110.7 . . ?
C26 C29 H29C 110.6 . . ?
H29A C29 H29B 108.2 . . ?
H29A C29 H29C 108.2 . . ?
H29B C29 H29C 108.2 . . ?
N021 C033 N052 113.2(5) . . ?
N021 C033 C135 124.9(5) . . ?
C135 C033 N052 121.9(6) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C603 C34 H34A 109.5 . . ?
C603 C34 H34B 109.4 . . ?
C603 C34 H34C 109.6 . . ?
N015 C037 C091 116.7(6) . . ?
N015 C037 C137 124.8(7) . . ?
C137 C037 C091 118.6(6) . . ?
C7 C39 H39A 109.5 . . ?
C7 C39 H39B 109.4 . . ?
C7 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H42I C42 H42J 106.4 . . ?
C481 C42 H42I 106.3 . . ?
C481 C42 H42J 106.3 . . ?
C574 C42 H42I 106.2 . . ?
C574 C42 H42J 106.4 . . ?
C574 C42 C481 124.1(11) . . ?
N12 C043 N09 112.5(5) . . ?
N12 C043 C136 123.1(6) . . ?
C136 C043 N09 124.4(6) . . ?
O017 C044 N068 125.7(6) . . ?
O017 C044 C083 121.9(6) . . ?
N068 C044 C083 112.3(6) . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C568 C44 H44A 109.5 . . ?
C568 C44 H44B 109.6 . . ?
C568 C44 H44C 109.4 . . ?
O016 C045 N063 119.4(6) . . ?
O016 C045 C089 122.8(7) . . ?
N063 C045 C089 117.8(6) . . ?
H45C C45 H45D 109.5 . . ?
H45C C45 H45E 109.5 . . ?
H45D C45 H45E 109.5 . . ?
C570 C45 H45C 109.5 . . ?
C570 C45 H45D 109.4 . . ?
C570 C45 H45E 109.5 . . ?
H50A C50 H50B 108.9 . . ?
H50A C50 H50C 108.9 . . ?
H50B C50 H50C 108.9 . . ?
C539 C50 H50A 109.9 . . ?
C539 C50 H50B 110.0 . . ?
C539 C50 H50C 110.2 . . ?
C064 C054 C100 118.6(6) . . ?
C064 C054 C193 124.4(7) . . ?
C193 C054 C100 117.0(7) . . ?
H56C C56 H56D 89.8 . . ?
H56C C56 H56E 89.9 . . ?
H56D C56 H56E 89.8 . . ?
C568 C56 H56C 125.4 . . ?
C568 C56 H56D 125.4 . . ?
C568 C56 H56E 125.4 . . ?
H62A C62 H62B 108.4 . . ?
H62A C62 H62C 108.5 . . ?
H62B C62 H62C 108.5 . . ?
C539 C62 H62A 110.7 . . ?
C539 C62 H62B 110.2 . . ?
C539 C62 H62C 110.5 . . ?
O10 C064 C054 115.1(6) . . ?
O10 C064 C065 124.2(7) . . ?
C065 C064 C054 120.7(6) . . ?
C064 C065 H065 121.8 . . ?
C064 C065 C083 116.3(6) . . ?
C083 C065 H065 121.8 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C577 C73 H73A 109.5 . . ?
C577 C73 H73B 109.4 . . ?
C577 C73 H73C 109.5 . . ?
N050 C073 C084 118.9(6) . . ?
N050 C073 C188 121.6(6) . . ?
C084 C073 C188 119.5(6) . . ?
O051 C074 C086 113.9(7) . . ?
C137 C074 O051 126.2(7) . . ?
C137 C074 C086 119.9(6) . . ?
C25 C78 H78A 109.6 . . ?
C25 C78 H78B 109.6 . . ?
C25 C78 H78C 109.8 . . ?
H78A C78 H78B 109.3 . . ?
H78A C78 H78C 109.3 . . ?
H78B C78 H78C 109.3 . . ?
H79A C79 H79B 109.4 . . ?
H79A C79 H79C 109.4 . . ?
H79B C79 H79C 109.4 . . ?
C507 C79 H79A 109.5 . . ?
C507 C79 H79B 109.5 . . ?
C507 C79 H79C 109.5 . . ?
N032 C079 C101 121.0(7) . . ?
N041 C079 N032 115.4(5) . . ?
N041 C079 C101 123.6(6) . . ?
N019 C080 C111 125.0(6) . . ?
N021 C080 N019 112.5(6) . . ?
N021 C080 C111 122.5(6) . . ?
N018 C083 C044 116.8(6) . . ?
N018 C083 C065 126.7(6) . . ?
C065 C083 C044 116.5(6) . . ?
C073 C084 N035 116.6(6) . . ?
C203 C084 N035 121.5(6) . . ?
C203 C084 C073 121.8(6) . . ?
C092 C086 C074 115.2(7) . . ?
C330 C086 C074 124.7(6) . . ?
C330 C086 C092 120.0(7) . . ?
C148 C087 C270 118.5(7) . . ?
C148 C087 C354 116.7(7) . . ?
C270 C087 C354 124.8(7) . . ?
N131 C089 C045 115.4(6) . . ?
N131 C089 C124 117.4(6) . . ?
C124 C089 C045 127.2(7) . . ?
N129 C090 C200 121.9(7) . . ?
N175 C090 N129 113.2(6) . . ?
N175 C090 C200 124.8(6) . . ?
O013 C091 N019 124.2(7) . . ?
O013 C091 C037 121.9(6) . . ?
N019 C091 C037 113.8(6) . . ?
N015 C092 C086 123.7(6) . . ?
N015 C092 C134 118.6(6) . . ?
C086 C092 C134 117.7(7) . . ?
N034 C093 C115 117.3(6) . . ?
N034 C093 C273 123.1(7) . . ?
C273 C093 C115 119.6(7) . . ?
N018 C100 C054 120.9(7) . . ?
C119 C100 N018 120.0(6) . . ?
C119 C100 C054 118.9(6) . . ?
C079 C101 C158 118.1(6) . . ?
C291 C101 C079 116.0(7) . . ?
C291 C101 C158 125.9(7) . . ?
C120 C102 C168 116.5(7) . . ?
C120 C102 C202 119.9(6) . . ?
C202 C102 C168 123.4(7) . . ?
N029 C103 C248 121.9(7) . . ?
N048 C103 N029 114.4(6) . . ?
N048 C103 C248 123.7(7) . . ?
N12 C109 N026 114.0(5) . . ?
N12 C109 C213 124.3(6) . . ?
C213 C109 N026 121.7(6) . . ?
C080 C111 H111 121.1 . . ?
C080 C111 C242 117.7(6) . . ?
C242 C111 H111 121.2 . . ?
N036 C112 C152 116.8(6) . . ?
N036 C112 C217 126.9(7) . . ?
C217 C112 C152 116.1(7) . . ?
N142 C113 C225 117.8(7) . . ?
N142 C113 C301 126.0(6) . . ?
C301 C113 C225 116.1(7) . . ?
N027 C114 C170 118.0(6) . . ?
N027 C114 C280 122.5(7) . . ?
C280 C114 C170 119.4(6) . . ?
N122 C115 C093 113.2(6) . . ?
N122 C115 C389 126.5(8) . . ?
C389 C115 C093 120.2(7) . . ?
N027 C117 N071 116.5(6) . . ?
N027 C117 C206 124.0(7) . . ?
N071 C117 C206 119.5(7) . . ?
C100 C119 N184 120.7(6) . . ?
C100 C119 C249 122.5(6) . . ?
C249 C119 N184 116.8(7) . . ?
N036 C120 N131 117.0(6) . . ?
N036 C120 C102 124.4(6) . . ?
C102 C120 N131 118.5(6) . . ?
N047 C123 N175 116.9(7) . . ?
N047 C123 C233 125.2(6) . . ?
N175 C123 C233 117.9(7) . . ?
O023 C124 C089 115.2(6) . . ?
C202 C124 O023 124.0(6) . . ?
C202 C124 C089 120.8(7) . . ?
N230 C126 N062 119.9(7) . . ?
N230 C126 C192 120.9(7) . . ?
C192 C126 N062 119.2(7) . . ?
O097 C127 N035 125.2(7) . . ?
O097 C127 C166 119.5(6) . . ?
N035 C127 C166 115.2(7) . . ?
O022 C132 C167 115.1(7) . . ?
O022 C132 C334 123.3(7) . . ?
C334 C132 C167 121.6(8) . . ?
N068 C133 C148 115.1(6) . . ?
C145 C133 N068 125.3(6) . . ?
C145 C133 C148 119.5(6) . . ?
N070 C134 C092 112.7(6) . . ?
C311 C134 N070 126.1(6) . . ?
C311 C134 C092 121.1(6) . . ?
C033 C135 H135 122.2 . . ?
C242 C135 C033 115.6(6) . . ?
C242 C135 H135 122.2 . . ?
C043 C136 H136 120.3 . . ?
C336 C136 C043 119.4(6) . . ?
C336 C136 H136 120.3 . . ?
C037 C137 H137 120.3 . . ?
C074 C137 C037 119.5(6) . . ?
C074 C137 H137 120.2 . . ?
C133 C145 H145 119.9 . . ?
C133 C145 C254 120.1(7) . . ?
C254 C145 H145 119.9 . . ?
O056 C146 N060 122.6(7) . . ?
O056 C146 C247 122.4(6) . . ?
N060 C146 C247 115.0(7) . . ?
N042 C148 C087 122.5(6) . . ?
N042 C148 C133 117.7(5) . . ?
C087 C148 C133 119.8(7) . . ?
N060 C149 C205 115.1(7) . . ?
C191 C149 N060 125.6(6) . . ?
C191 C149 C205 119.3(7) . . ?
N059 C150 C182 115.0(6) . . ?
C341 C150 N059 127.1(7) . . ?
C341 C150 C182 117.9(6) . . ?
O082 C152 N098 126.4(7) . . ?
O082 C152 C112 124.0(7) . . ?
N098 C152 C112 109.6(6) . . ?
O107 C154 N020 123.4(7) . . ?
O107 C154 C172 124.6(7) . . ?
N020 C154 C172 111.8(6) . . ?
O094 C158 C101 115.1(6) . . ?
C234 C158 O094 124.8(7) . . ?
C234 C158 C101 120.0(6) . . ?
N029 C159 C165 115.5(6) . . ?
N029 C159 C380 127.5(6) . . ?
C380 C159 C165 117.0(7) . . ?
N075 C160 C169 123.6(7) . . ?
N075 C160 C210 119.7(6) . . ?
C169 C160 C210 116.7(7) . . ?
N076 C163 C296 115.6(6) . . ?
N076 C163 C376 120.8(6) . . ?
C376 C163 C296 123.6(7) . . ?
N055 C164 C183 125.0(7) . . ?
N055 C164 C332 118.1(7) . . ?
C183 C164 C332 117.0(7) . . ?
O066 C165 N026 123.6(6) . . ?
O066 C165 C159 122.0(6) . . ?
N026 C165 C159 114.3(6) . . ?
N075 C166 C127 117.0(6) . . ?
N075 C166 C265 126.5(6) . . ?
C265 C166 C127 116.4(7) . . ?
N230 C167 C215 117.1(7) . . ?
C132 C167 N230 115.0(7) . . ?
C132 C167 C215 127.9(8) . . ?
O024 C168 C102 114.3(7) . . ?
O024 C168 C217 125.6(7) . . ?
C217 C168 C102 120.1(7) . . ?
C160 C169 C276 117.6(7) . . ?
C160 C169 C372 119.5(8) . . ?
C276 C169 C372 122.8(7) . . ?
O053 C170 N081 124.5(7) . . ?
O053 C170 C114 120.8(6) . . ?
N081 C170 C114 114.7(6) . . ?
N076 C172 C154 116.2(6) . . ?
N076 C172 C384 122.5(6) . . ?
C384 C172 C154 121.3(7) . . ?
N162 C177 C274 115.2(7) . . ?
N162 C177 C406 122.7(7) . . ?
C406 C177 C274 122.1(8) . . ?
O078 C182 N155 125.4(7) . . ?
O078 C182 C150 122.1(7) . . ?
N155 C182 C150 112.4(6) . . ?
C164 C183 H183 119.8 . . ?
C306 C183 C164 120.4(7) . . ?
C306 C183 H183 119.8 . . ?
C200 C186 H186 120.0 . . ?
C233 C186 H186 120.1 . . ?
C233 C186 C200 119.9(7) . . ?
O105 C187 C273 114.7(8) . . ?
C241 C187 O105 125.1(9) . . ?
C241 C187 C273 120.2(7) . . ?
C208 C188 C073 117.8(7) . . ?
C223 C188 C073 117.8(6) . . ?
C223 C188 C208 124.4(6) . . ?
C7 C190 H19A 113.3 . . ?
C7 C190 H19B 113.4 . . ?
C7 C190 H19C 113.4 . . ?
H19A C190 H19B 105.3 . . ?
H19A C190 H19C 105.4 . . ?
H19B C190 H19C 105.3 . . ?
C149 C191 H191 118.8 . . ?
C149 C191 C340 122.4(7) . . ?
C340 C191 H191 118.8 . . ?
C126 C192 C259 118.0(7) . . ?
C334 C192 C126 117.1(7) . . ?
C334 C192 C259 124.8(6) . . ?
C054 C193 H193 119.3 . . ?
C216 C193 C054 121.5(7) . . ?
C216 C193 H193 119.2 . . ?
N062 C194 C256 115.9(7) . . ?
N062 C194 C293 125.1(7) . . ?
C293 C194 C256 119.0(8) . . ?
N142 C195 N235 114.7(6) . . ?
N142 C195 C282 123.1(7) . . ?
N235 C195 C282 122.1(6) . . ?
O058 C196 N052 124.5(7) . . ?
O058 C196 C268 122.2(7) . . ?
N052 C196 C268 113.2(6) . . ?
N042 C197 C261 117.1(6) . . ?
N042 C197 C326 123.3(8) . . ?
C326 C197 C261 119.5(7) . . ?
N059 C199 N118 112.9(7) . . ?
N059 C199 C303 123.5(6) . . ?
N118 C199 C303 123.6(7) . . ?
C090 C200 H200 121.6 . . ?
C186 C200 C090 116.7(7) . . ?
C186 C200 H200 121.7 . . ?
C102 C202 H202 119.5 . . ?
C124 C202 C102 121.1(6) . . ?
C124 C202 H202 119.5 . . ?
C084 C203 H203 120.9 . . ?
C084 C203 C271 118.1(6) . . ?
C271 C203 H203 120.9 . . ?
N055 C205 C149 117.8(7) . . ?
N055 C205 C251 125.2(6) . . ?
C251 C205 C149 117.0(7) . . ?
C117 C206 C260 115.6(7) . . ?
C117 C206 C304 118.6(7) . . ?
C304 C206 C260 125.7(7) . . ?
C309 C207 S02 108.9(6) . . ?
C309 C207 C318 130.5(7) . . ?
C318 C207 S02 120.5(6) . . ?
C188 C208 H208 119.2 . . ?
C271 C208 C188 121.6(6) . . ?
C271 C208 H208 119.2 . . ?
N030 C209 C344 121.7(8) . . ?
N077 C209 N030 114.0(6) . . ?
N077 C209 C344 124.2(7) . . ?
C160 C210 N104 120.8(6) . . ?
C285 C210 N104 115.8(8) . . ?
C285 C210 C160 123.4(7) . . ?
N050 C211 C218 118.6(6) . . ?
N050 C211 C327 122.5(7) . . ?
C327 C211 C218 118.7(7) . . ?
C264 C212 C281 124.4(7) . . ?
C264 C212 C309 111.3(7) . . ?
C309 C212 C281 124.3(7) . . ?
C109 C213 H213 121.6 . . ?
C109 C213 C336 116.7(6) . . ?
C336 C213 H213 121.7 . . ?
N171 C214 C322 117.8(7) . . ?
N171 C214 C441 124.0(7) . . ?
C441 C214 C322 118.3(8) . . ?
O108 C215 N110 121.7(7) . . ?
O108 C215 C167 118.9(8) . . ?
N110 C215 C167 119.3(7) . . ?
C193 C216 H216 118.7 . . ?
C193 C216 C249 122.6(7) . . ?
C249 C216 H216 118.7 . . ?
C112 C217 H217 122.2 . . ?
C168 C217 C112 115.7(6) . . ?
C168 C217 H217 122.2 . . ?
O143 C218 N070 125.1(7) . . ?
O143 C218 C211 121.0(6) . . ?
N070 C218 C211 113.9(6) . . ?
N040 C221 N081 113.8(6) . . ?
N040 C221 C253 122.9(7) . . ?
C253 C221 N081 123.3(7) . . ?
C277 C222 S01 110.9(6) . . ?
C277 C222 C432 127.9(7) . . ?
C432 C222 S01 121.0(6) . . ?
O067 C223 C188 114.4(6) . . ?
C327 C223 O067 125.4(6) . . ?
C327 C223 C188 120.1(6) . . ?
N040 C224 N125 111.1(6) . . ?
N040 C224 C300 122.6(7) . . ?
C300 C224 N125 126.2(7) . . ?
O069 C225 N129 126.2(6) . . ?
O069 C225 C113 123.7(7) . . ?
N129 C225 C113 110.1(7) . . ?
N047 C227 C339 126.3(7) . . ?
N047 C227 C383 114.7(8) . . ?
C339 C227 C383 119.0(7) . . ?
O039 C228 C233 116.3(8) . . ?
O039 C228 C339 126.2(7) . . ?
C339 C228 C233 117.5(7) . . ?
N041 C229 N155 112.5(6) . . ?
N041 C229 C338 124.5(7) . . ?
N155 C229 C338 123.0(6) . . ?
C123 C233 C228 115.9(7) . . ?
C186 C233 C123 120.9(6) . . ?
C186 C233 C228 123.1(7) . . ?
C158 C234 H234 121.5 . . ?
C158 C234 C268 117.0(7) . . ?
C268 C234 H234 121.5 . . ?
N295 C237 C297 113.2(7) . . ?
C412 C237 N295 122.0(8) . . ?
C412 C237 C297 124.8(8) . . ?
N030 C240 N098 111.9(6) . . ?
N030 C240 C288 126.7(7) . . ?
C288 C240 N098 121.4(7) . . ?
C025 C241 H241 120.8 . . ?
C187 C241 C025 118.5(7) . . ?
C187 C241 H241 120.7 . . ?
C111 C242 H242 119.4 . . ?
C135 C242 C111 121.1(6) . . ?
C135 C242 H242 119.5 . . ?
N178 C247 C146 116.4(7) . . ?
N178 C247 C342 124.6(8) . . ?
C342 C247 C146 118.9(7) . . ?
C103 C248 C360 114.7(8) . . ?
C103 C248 C363 117.9(7) . . ?
C363 C248 C360 127.4(7) . . ?
C119 C249 H249 121.3 . . ?
C216 C249 C119 117.3(7) . . ?
C216 C249 H249 121.3 . . ?
C205 C251 C306 115.4(7) . . ?
C205 C251 C324 122.7(7) . . ?
C324 C251 C306 121.8(7) . . ?
N088 C252 C445 122.4(9) . . ?
N118 C252 N088 113.5(8) . . ?
N118 C252 C445 123.9(7) . . ?
C221 C253 H253 121.2 . . ?
C314 C253 C221 117.5(7) . . ?
C314 C253 H253 121.3 . . ?
C145 C254 H254 119.0 . . ?
C270 C254 C145 122.0(7) . . ?
C270 C254 H254 119.0 . . ?
O156 C256 N088 127.3(8) . . ?
O156 C256 C194 122.0(8) . . ?
N088 C256 C194 110.7(9) . . ?
N077 C257 C313 114.0(6) . . ?
N077 C257 C317 125.2(9) . . ?
C317 C257 C313 120.7(8) . . ?
O031 C258 C282 117.3(6) . . ?
O031 C258 C301 125.2(7) . . ?
C301 C258 C282 117.5(7) . . ?
O057 C259 C192 114.9(7) . . ?
O057 C259 C293 124.1(7) . . ?
C293 C259 C192 121.0(6) . . ?
O046 C260 C206 112.5(7) . . ?
C280 C260 O046 127.9(7) . . ?
C280 C260 C206 119.5(6) . . ?
O255 C261 N122 122.8(8) . . ?
O255 C261 C197 124.5(7) . . ?
N122 C261 C197 112.7(7) . . ?
C269 C263 H263 120.1 . . ?
C269 C263 C448 119.9(8) . . ?
C448 C263 H263 120.0 . . ?
C212 C264 S02 112.6(6) . . ?
C212 C264 C422 128.0(7) . . ?
C422 C264 S02 119.4(6) . . ?
C166 C265 H265 120.4 . . ?
C276 C265 C166 119.3(7) . . ?
C276 C265 H265 120.4 . . ?
C289 C267 S01 111.4(6) . . ?
C289 C267 C312 128.8(7) . . ?
C312 C267 S01 119.8(6) . . ?
N032 C268 C196 114.5(6) . . ?
N032 C268 C234 126.1(6) . . ?
C234 C268 C196 119.4(7) . . ?
N144 C269 C350 113.8(8) . . ?
C263 C269 N144 126.3(7) . . ?
C263 C269 C350 119.8(8) . . ?
C087 C270 H270 120.0 . . ?
C254 C270 C087 120.0(6) . . ?
C254 C270 H270 120.0 . . ?
C203 C271 H271 119.4 . . ?
C208 C271 C203 121.2(7) . . ?
C208 C271 H271 119.4 . . ?
O022 C272 H27D 110.5 . . ?
O022 C272 H27E 110.5 . . ?
O022 C272 C593 106.2(6) . . ?
H27D C272 H27E 108.7 . . ?
C593 C272 H27D 110.5 . . ?
C593 C272 H27E 110.5 . . ?
C187 C273 C093 117.1(7) . . ?
C187 C273 C370 123.0(8) . . ?
C370 C273 C093 119.9(8) . . ?
O190 C274 N151 120.8(7) . . ?
O190 C274 C177 126.3(8) . . ?
N151 C274 C177 112.9(8) . . ?
N250 C275 C377 122.6(8) . . ?
N250 C275 C386 117.5(7) . . ?
C377 C275 C386 119.8(7) . . ?
O085 C276 C169 115.7(7) . . ?
O085 C276 C265 126.5(8) . . ?
C265 C276 C169 117.8(7) . . ?
C222 C277 C346 124.5(7) . . ?
C289 C277 C222 109.9(7) . . ?
C289 C277 C346 125.6(7) . . ?
C114 C280 H280 120.0 . . ?
C260 C280 C114 120.0(6) . . ?
C260 C280 H280 120.0 . . ?
C212 C281 H281 89.8 . . ?
C212 C281 C523 115.9(7) . . ?
C346 C281 C212 123.2(7) . . ?
C346 C281 H281 89.8 . . ?
C346 C281 C523 120.9(7) . . ?
C523 C281 H281 89.8 . . ?
C195 C282 C258 119.1(7) . . ?
C195 C282 C369 116.7(8) . . ?
C258 C282 C369 124.3(7) . . ?
O161 C284 C303 111.1(8) . . ?
C341 C284 O161 128.1(7) . . ?
C341 C284 C303 120.6(7) . . ?
C210 C285 H285 120.8 . . ?
C210 C285 C402 118.3(8) . . ?
C402 C285 H285 120.8 . . ?
C304 C286 H286 122.0 . . ?
C304 C286 C321 116.0(7) . . ?
C321 C286 H286 122.0 . . ?
N189 C287 C396 119.1(8) . . ?
N189 C287 C463 126.1(8) . . ?
C463 C287 C396 114.8(9) . . ?
C240 C288 H288 120.8 . . ?
C385 C288 C240 118.5(8) . . ?
C385 C288 H288 120.8 . . ?
C267 C289 C277 115.3(7) . . ?
C267 C289 H289 122.3 . . ?
C277 C289 H289 122.4 . . ?
N239 C290 C310 115.6(9) . . ?
N239 C290 C436 125.3(9) . . ?
C436 C290 C310 119.1(9) . . ?
C101 C291 H291 119.2 . . ?
C338 C291 C101 121.5(7) . . ?
C338 C291 H291 119.2 . . ?
N162 C292 C331 115.7(7) . . ?
N162 C292 C399 120.2(7) . . ?
C399 C292 C331 124.1(7) . . ?
C194 C293 H293 121.4 . . ?
C259 C293 C194 117.1(7) . . ?
C259 C293 H293 121.5 . . ?
N153 C294 C316 118.5(6) . . ?
N153 C294 C414 120.9(7) . . ?
C316 C294 C414 120.6(8) . . ?
C163 C296 S03 118.4(6) . . ?
C438 C296 S03 111.7(6) . . ?
C438 C296 C163 129.8(7) . . ?
O096 C297 N245 120.9(7) . . ?
O096 C297 C237 120.5(8) . . ?
N245 C297 C237 118.5(8) . . ?
O10 C298 H29D 109.8 . . ?
O10 C298 H29E 109.8 . . ?
O10 C298 C379 109.5(6) . . ?
H29D C298 H29E 108.2 . . ?
C379 C298 H29D 109.8 . . ?
C379 C298 H29E 109.8 . . ?
C224 C300 H300 120.6 . . ?
C314 C300 C224 118.9(7) . . ?
C314 C300 H300 120.5 . . ?
C113 C301 H301 121.4 . . ?
C258 C301 C113 117.2(7) . . ?
C258 C301 H301 121.4 . . ?
C318 C302 H302 120.2 . . ?
C408 C302 H302 120.1 . . ?
C408 C302 C318 119.7(8) . . ?
C199 C303 C284 115.8(7) . . ?
C450 C303 C199 118.2(7) . . ?
C450 C303 C284 125.9(8) . . ?
C206 C304 H304 119.3 . . ?
C286 C304 C206 121.4(7) . . ?
C286 C304 H304 119.3 . . ?
O039 C305 H30A 110.4 . . ?
O039 C305 H30B 110.4 . . ?
O039 C305 C430 106.7(6) . . ?
H30A C305 H30B 108.6 . . ?
C430 C305 H30A 110.4 . . ?
C430 C305 H30B 110.4 . . ?
O061 C306 C251 112.7(7) . . ?
C183 C306 O061 128.9(7) . . ?
C183 C306 C251 118.4(7) . . ?
N176 C307 N236 115.6(8) . . ?
N176 C307 C420 121.2(10) . . ?
N236 C307 C420 123.2(9) . . ?
N235 C308 N279 112.3(7) . . ?
N235 C308 C387 124.9(8) . . ?
N279 C308 C387 122.7(7) . . ?
C207 C309 C212 114.4(7) . . ?
C207 C309 H309 122.8 . . ?
C212 C309 H309 122.8 . . ?
O072 C310 N144 126.0(7) . . ?
O072 C310 C290 118.3(9) . . ?
N144 C310 C290 115.7(8) . . ?
C134 C311 H311 121.1 . . ?
C134 C311 C349 117.8(7) . . ?
C349 C311 H311 121.1 . . ?
N130 C312 C267 116.7(7) . . ?
N130 C312 C456 119.2(8) . . ?
C456 C312 C267 124.1(8) . . ?
O147 C313 N116 123.6(8) . . ?
O147 C313 C257 122.7(7) . . ?
N116 C313 C257 113.8(6) . . ?
C253 C314 H314 119.5 . . ?
C300 C314 C253 120.9(7) . . ?
C300 C314 H314 119.6 . . ?
O023 C315 H31A 109.8 . . ?
O023 C315 H31B 109.8 . . ?
O023 C315 C393 109.2(6) . . ?
H31A C315 H31B 108.3 . . ?
C393 C315 H31A 109.8 . . ?
C393 C315 H31B 109.8 . . ?
N171 C316 C294 119.9(7) . . ?
N171 C316 C375 121.8(7) . . ?
C294 C316 C375 118.2(7) . . ?
C257 C317 H317 121.0 . . ?
C345 C317 C257 118.0(9) . . ?
C345 C317 H317 121.0 . . ?
N181 C318 C207 113.7(7) . . ?
N181 C318 C302 121.8(8) . . ?
C302 C318 C207 124.4(7) . . ?
N231 C319 N295 117.1(7) . . ?
N231 C319 C337 123.3(7) . . ?
C337 C319 N295 119.6(8) . . ?
N181 C320 C348 125.8(7) . . ?
N181 C320 C367 115.8(8) . . ?
C348 C320 C367 118.3(8) . . ?
N071 C321 N121 112.6(7) . . ?
N071 C321 C286 127.3(7) . . ?
C286 C321 N121 120.1(8) . . ?
O157 C322 N125 122.4(7) . . ?
O157 C322 C214 118.9(8) . . ?
N125 C322 C214 118.7(7) . . ?
N176 C323 C365 120.7(8) . . ?
N189 C323 N176 116.6(7) . . ?
N189 C323 C365 122.6(9) . . ?
C251 C324 H324 120.7 . . ?
C340 C324 C251 118.6(7) . . ?
C340 C324 H324 120.7 . . ?
C197 C326 H326 120.3 . . ?
C354 C326 C197 119.3(7) . . ?
C354 C326 H326 120.4 . . ?
C211 C327 H327 120.3 . . ?
C223 C327 C211 119.3(7) . . ?
C223 C327 H327 120.4 . . ?
O031 C328 H32A 110.2 . . ?
O031 C328 H32B 110.2 . . ?
O031 C328 C452 107.5(6) . . ?
H32A C328 H32B 108.5 . . ?
C452 C328 H32A 110.2 . . ?
C452 C328 H32B 110.2 . . ?
C390 C329 H329 119.6 . . ?
C397 C329 H329 119.6 . . ?
C397 C329 C390 120.8(7) . . ?
C086 C330 H330 120.6 . . ?
C349 C330 C086 118.9(7) . . ?
C349 C330 H330 120.5 . . ?
C292 C331 S06 120.5(6) . . ?
C410 C331 S06 108.0(7) . . ?
C410 C331 C292 131.4(8) . . ?
O095 C332 N153 124.8(7) . . ?
O095 C332 C164 117.9(7) . . ?
N153 C332 C164 117.2(7) . . ?
C132 C334 C192 121.8(7) . . ?
C132 C334 H334 119.1 . . ?
C192 C334 H334 119.1 . . ?
N250 C335 N364 121.3(7) . . ?
N250 C335 C397 123.4(7) . . ?
N364 C335 C397 115.3(8) . . ?
C136 C336 C213 119.0(6) . . ?
C136 C336 H336 120.5 . . ?
C213 C336 H336 120.5 . . ?
C319 C337 C361 119.6(7) . . ?
C319 C337 C457 117.7(10) . . ?
C361 C337 C457 122.6(10) . . ?
C229 C338 H338 121.7 . . ?
C291 C338 C229 116.7(7) . . ?
C291 C338 H338 121.6 . . ?
C227 C339 H339 120.0 . . ?
C228 C339 C227 120.1(7) . . ?
C228 C339 H339 119.9 . . ?
C191 C340 H340 120.1 . . ?
C324 C340 C191 119.9(7) . . ?
C324 C340 H340 120.1 . . ?
C150 C341 C284 116.6(7) . . ?
C150 C341 H341 121.7 . . ?
C284 C341 H341 121.7 . . ?
C247 C342 H342 121.3 . . ?
C440 C342 C247 117.4(8) . . ?
C440 C342 H342 121.3 . . ?
C209 C344 C345 118.6(9) . . ?
C209 C344 C385 117.8(7) . . ?
C345 C344 C385 123.5(8) . . ?
O333 C345 C344 114.8(10) . . ?
C317 C345 O333 126.4(9) . . ?
C317 C345 C344 118.8(9) . . ?
C277 C346 H346 90.7 . . ?
C277 C346 C512 114.6(8) . . ?
C281 C346 C277 123.0(7) . . ?
C281 C346 H346 91.5 . . ?
C281 C346 C512 122.3(7) . . ?
C512 C346 H346 90.7 . . ?
N048 C347 N116 111.9(6) . . ?
N048 C347 C451 122.4(8) . . ?
N116 C347 C451 125.6(7) . . ?
C320 C348 H348 123.7 . . ?
C320 C348 C408 112.6(8) . . ?
C408 C348 H348 123.7 . . ?
C311 C349 H349 117.9 . . ?
C330 C349 C311 124.3(7) . . ?
C330 C349 H349 117.8 . . ?
N343 C350 C269 119.2(9) . . ?
N343 C350 C357 123.7(8) . . ?
C357 C350 C269 117.1(9) . . ?
N130 C351 C362 116.7(9) . . ?
N130 C351 C446 126.4(8) . . ?
C446 C351 C362 116.9(9) . . ?
O141 C352 C365 116.9(9) . . ?
O141 C352 C463 122.1(10) . . ?
C365 C352 C463 121.0(8) . . ?
O106 C354 C087 115.1(8) . . ?
C326 C354 O106 124.5(8) . . ?
C326 C354 C087 120.4(7) . . ?
O067 C355 H35A 109.8 . . ?
O067 C355 H35B 109.8 . . ?
O067 C355 C513 109.3(7) . . ?
H35A C355 H35B 108.3 . . ?
C513 C355 H35A 109.8 . . ?
C513 C355 H35B 109.9 . . ?
C411 C357 C350 120.4(8) . . ?
C465 C357 C350 115.4(10) . . ?
C465 C357 C411 124.2(10) . . ?
H35C C358 H35D 109.5 . . ?
H35C C358 H35E 109.5 . . ?
H35D C358 H35E 109.5 . . ?
C593 C358 H35C 109.4 . . ?
C593 C358 H35D 109.5 . . ?
C593 C358 H35E 109.5 . . ?
C248 C360 H360 119.0 . . ?
C451 C360 C248 122.0(7) . . ?
C451 C360 H360 119.0 . . ?
C337 C361 H361 118.5 . . ?
C412 C361 C337 122.9(8) . . ?
C412 C361 H361 118.6 . . ?
O243 C362 N198 123.8(9) . . ?
O243 C362 C351 126.9(9) . . ?
N198 C362 C351 109.2(9) . . ?
O180 C363 C248 114.2(8) . . ?
O180 C363 C380 125.3(8) . . ?
C380 C363 C248 120.5(6) . . ?
C352 C365 C323 117.7(8) . . ?
C476 C365 C323 118.7(9) . . ?
C476 C365 C352 123.6(9) . . ?
O232 C367 N140 123.8(8) . . ?
O232 C367 C320 125.5(9) . . ?
N140 C367 C320 110.7(9) . . ?
O046 C368 H36A 110.7 . . ?
O046 C368 H36B 110.7 . . ?
O046 C368 C502 105.2(7) . . ?
H36A C368 H36B 108.8 . . ?
C502 C368 H36A 110.7 . . ?
C502 C368 H36B 110.7 . . ?
C282 C369 H369 119.4 . . ?
C387 C369 C282 121.2(7) . . ?
C387 C369 H369 119.4 . . ?
C273 C370 H370 120.3 . . ?
C442 C370 C273 119.4(8) . . ?
C442 C370 H370 120.3 . . ?
C400 C371 H371 107.1 . . ?
C421 C371 H371 107.1 . . ?
C421 C371 C400 109.5(7) . . ?
C511 C371 H371 107.1 . . ?
C511 C371 C400 112.4(7) . . ?
C511 C371 C421 113.2(8) . . ?
C169 C372 H372 119.3 . . ?
C402 C372 C169 121.4(7) . . ?
C402 C372 H372 119.3 . . ?
O024 C373 H37C 111.3 . . ?
O024 C373 H37D 111.2 . . ?
O024 C373 C557 102.8(6) . . ?
H37C C373 H37D 109.1 . . ?
C557 C373 H37C 111.2 . . ?
C557 C373 H37D 111.2 . . ?
N178 C374 C398 123.9(8) . . ?
N178 C374 C401 120.9(8) . . ?
C398 C374 C401 115.2(9) . . ?
C460 C375 C316 115.3(8) . . ?
C462 C375 C316 119.3(8) . . ?
C462 C375 C460 125.4(9) . . ?
C163 C376 H376 121.4 . . ?
C461 C376 C163 117.3(7) . . ?
C461 C376 H376 121.3 . . ?
C275 C377 H377 120.8 . . ?
C409 C377 C275 118.3(7) . . ?
C409 C377 H377 120.8 . . ?
O138 C378 H37A 110.4 . . ?
O138 C378 H37B 110.4 . . ?
O138 C378 C514 106.7(7) . . ?
H37A C378 H37B 108.6 . . ?
C514 C378 H37A 110.4 . . ?
C514 C378 H37B 110.3 . . ?
C298 C379 H379 108.0 . . ?
C298 C379 C427 109.5(6) . . ?
C298 C379 C535 110.8(7) . . ?
C427 C379 H379 108.1 . . ?
C535 C379 H379 108.0 . . ?
C535 C379 C427 112.3(7) . . ?
C159 C380 H380 122.1 . . ?
C363 C380 C159 115.8(7) . . ?
C363 C380 H380 122.1 . . ?
C395 C381 H381 90.2 . . ?
C395 C381 C519 113.7(8) . . ?
C498 C381 H381 89.0 . . ?
C498 C381 C395 124.2(7) . . ?
C498 C381 C519 122.2(8) . . ?
C519 C381 H381 90.2 . . ?
O179 C383 N204 127.7(8) . . ?
O179 C383 C227 118.9(9) . . ?
N204 C383 C227 113.4(7) . . ?
C172 C384 H384 121.0 . . ?
C461 C384 C172 117.9(7) . . ?
C461 C384 H384 121.1 . . ?
C288 C385 C344 118.7(7) . . ?
C288 C385 H385 120.7 . . ?
C344 C385 H385 120.7 . . ?
O244 C386 N279 123.6(8) . . ?
O244 C386 C275 125.0(8) . . ?
N279 C386 C275 111.4(7) . . ?
C308 C387 H387 121.0 . . ?
C369 C387 C308 118.1(7) . . ?
C369 C387 H387 120.9 . . ?
C115 C389 H389 121.1 . . ?
C115 C389 C442 117.8(8) . . ?
C442 C389 H389 121.1 . . ?
O174 C390 C329 123.5(7) . . ?
O174 C390 C415 116.3(7) . . ?
C329 C390 C415 120.3(8) . . ?
O061 C392 H39D 110.3 . . ?
O061 C392 H39E 110.3 . . ?
O061 C392 C508 107.1(8) . . ?
H39D C392 H39E 108.5 . . ?
C508 C392 H39D 110.2 . . ?
C508 C392 H39E 110.3 . . ?
C315 C393 H393 109.4 . . ?
C546 C393 C315 112.0(7) . . ?
C546 C393 H393 109.4 . . ?
C546 C393 C558 106.6(9) . . ?
C558 C393 C315 110.0(7) . . ?
C558 C393 H393 109.4 . . ?
C399 C394 H394 120.2 . . ?
C406 C394 H394 120.2 . . ?
C406 C394 C399 119.6(8) . . ?
C410 C395 C381 124.8(10) . . ?
C431 C395 C381 123.0(10) . . ?
C431 C395 C410 112.2(8) . . ?
O359 C396 N121 124.2(9) . . ?
O359 C396 C287 123.9(9) . . ?
N121 C396 C287 111.5(9) . . ?
C329 C397 C335 119.9(7) . . ?
C409 C397 C329 126.3(8) . . ?
C409 C397 C335 113.8(8) . . ?
C374 C398 C506 117.8(10) . . ?
C440 C398 C374 117.6(10) . . ?
C440 C398 C506 124.6(11) . . ?
C292 C399 C394 119.4(7) . . ?
C292 C399 H399 120.3 . . ?
C394 C399 H399 120.3 . . ?
O057 C400 C371 109.4(6) . . ?
O057 C400 H40A 109.8 . . ?
O057 C400 H40B 109.8 . . ?
C371 C400 H40A 109.8 . . ?
C371 C400 H40B 109.9 . . ?
H40A C400 H40B 108.2 . . ?
N356 C401 C374 115.3(9) . . ?
C530 C401 N356 121.3(10) . . ?
C530 C401 C374 123.4(10) . . ?
C285 C402 H402 119.8 . . ?
C372 C402 C285 120.4(8) . . ?
C372 C402 H402 119.8 . . ?
C177 C406 H406 120.6 . . ?
C394 C406 C177 118.8(8) . . ?
C394 C406 H406 120.6 . . ?
C302 C408 C348 121.2(8) . . ?
C302 C408 H408 119.4 . . ?
C348 C408 H408 119.4 . . ?
O138 C409 C397 112.4(8) . . ?
C377 C409 O138 124.5(7) . . ?
C377 C409 C397 123.1(7) . . ?
C331 C410 C395 113.9(8) . . ?
C331 C410 H410 123.1 . . ?
C395 C410 H410 123.0 . . ?
C357 C411 H411 120.4 . . ?
C448 C411 C357 119.2(8) . . ?
C448 C411 H411 120.4 . . ?
O246 C412 C237 117.0(7) . . ?
O246 C412 C361 126.0(8) . . ?
C361 C412 C237 117.1(9) . . ?
O278 C413 N236 121.9(10) . . ?
O278 C413 C419 123.2(9) . . ?
N236 C413 C419 114.9(8) . . ?
C294 C414 H414 121.1 . . ?
C467 C414 C294 117.8(8) . . ?
C467 C414 H414 121.1 . . ?
N364 C415 C390 119.8(8) . . ?
N364 C415 C416 112.8(8) . . ?
C390 C415 C416 127.4(8) . . ?
O417 C416 N173 118.9(8) . . ?
O417 C416 C415 123.3(9) . . ?
N173 C416 C415 117.7(8) . . ?
C443 C418 N444 119.6(12) . . ?
C443 C418 C542 124.4(13) . . ?
C542 C418 N444 115.9(13) . . ?
N231 C419 C413 115.5(9) . . ?
N231 C419 C429 125.5(9) . . ?
C429 C419 C413 119.0(8) . . ?
C307 C420 H420 120.7 . . ?
C476 C420 C307 118.7(9) . . ?
C476 C420 H420 120.6 . . ?
C371 C421 H42A 109.5 . . ?
C371 C421 H42B 109.4 . . ?
C371 C421 H42C 109.5 . . ?
H42A C421 H42B 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C264 C422 H42D 109.5 . . ?
C264 C422 H42E 109.5 . . ?
C264 C422 H42F 109.5 . . ?
H42D C422 H42E 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
O105 C423 H42K 110.5 . . ?
O105 C423 H42L 110.5 . . ?
O105 C423 C534 106.1(8) . . ?
H42K C423 H42L 108.7 . . ?
C534 C423 H42K 110.5 . . ?
C534 C423 H42L 110.5 . . ?
N204 C424 N238 115.5(9) . . ?
N204 C424 C455 126.3(11) . . ?
N238 C424 C455 118.2(10) . . ?
O085 C425 H42G 109.3 . . ?
O085 C425 H42H 109.4 . . ?
O085 C425 C551 111.3(8) . . ?
H42G C425 H42H 108.0 . . ?
C551 C425 H42G 109.3 . . ?
C551 C425 H42H 109.4 . . ?
C437 C426 C438 110.2(7) . . ?
C437 C426 C498 128.8(8) . . ?
C498 C426 C438 120.6(9) . . ?
C379 C427 H42M 109.5 . . ?
C379 C427 H42N 109.5 . . ?
C379 C427 H42O 109.5 . . ?
H42M C427 H42N 109.5 . . ?
H42M C427 H42O 109.5 . . ?
H42N C427 H42O 109.5 . . ?
C419 C429 H429 120.3 . . ?
C419 C429 C457 119.2(9) . . ?
C457 C429 H429 120.4 . . ?
C305 C430 H430 108.9 . . ?
C522 C430 C305 106.9(8) . . ?
C522 C430 H430 108.9 . . ?
C531 C430 C305 110.5(7) . . ?
C531 C430 H430 108.8 . . ?
C531 C430 C522 112.8(7) . . ?
C395 C431 S06 113.2(7) . . ?
C395 C431 C564 128.8(9) . . ?
C564 C431 S06 118.0(8) . . ?
C222 C432 H43A 109.5 . . ?
C222 C432 H43B 109.5 . . ?
C222 C432 H43C 109.4 . . ?
H43A C432 H43B 109.5 . . ?
H43A C432 H43C 109.5 . . ?
H43B C432 H43C 109.5 . . ?
O051 C433 H43D 108.4 . . ?
O051 C433 H43E 108.4 . . ?
H43D C433 H43E 107.5 . . ?
C600 C433 O051 115.5(8) . . ?
C600 C433 H43D 108.3 . . ?
C600 C433 H43E 108.4 . . ?
H43F C435 H43G 109.5 . . ?
H43F C435 H43H 109.5 . . ?
H43G C435 H43H 109.5 . . ?
C593 C435 H43F 109.5 . . ?
C593 C435 H43G 109.5 . . ?
C593 C435 H43H 109.5 . . ?
C290 C436 H436 120.1 . . ?
C290 C436 C496 119.8(10) . . ?
C496 C436 H436 120.1 . . ?
C426 C437 S03 112.7(6) . . ?
C426 C437 C491 130.6(7) . . ?
C491 C437 S03 116.5(7) . . ?
C296 C438 C426 113.0(8) . . ?
C296 C438 H438 123.5 . . ?
C426 C438 H438 123.5 . . ?
N238 C439 N299 114.1(10) . . ?
N238 C439 C471 124.2(11) . . ?
N299 C439 C471 121.7(12) . . ?
O262 C440 C342 122.3(9) . . ?
O262 C440 C398 118.4(10) . . ?
C398 C440 C342 119.3(9) . . ?
C214 C441 H441 121.7 . . ?
C460 C441 C214 116.6(8) . . ?
C460 C441 H441 121.7 . . ?
C370 C442 C389 122.9(8) . . ?
C370 C442 H442 118.5 . . ?
C389 C442 H442 118.5 . . ?
N239 C443 C418 122.9(13) . . ?
N239 C443 C484 121.3(10) . . ?
C418 C443 C484 115.8(12) . . ?
C252 C445 H445 121.3 . . ?
C450 C445 C252 117.5(8) . . ?
C450 C445 H445 121.2 . . ?
C351 C446 H446 124.0 . . ?
C351 C446 C447 111.9(9) . . ?
C447 C446 H446 124.1 . . ?
C446 C447 H447 118.0 . . ?
C456 C447 C446 124.0(9) . . ?
C456 C447 H447 118.0 . . ?
C263 C448 H448 118.4 . . ?
C411 C448 C263 123.2(8) . . ?
C411 C448 H448 118.4 . . ?
C303 C450 C445 119.9(8) . . ?
C303 C450 H450 120.1 . . ?
C445 C450 H450 120.1 . . ?
C347 C451 H451 120.3 . . ?
C360 C451 C347 119.3(7) . . ?
C360 C451 H451 120.3 . . ?
C10 C452 H452 111.5 . . ?
C10 C452 C556 106.0(10) . . ?
C328 C452 C10 106.6(7) . . ?
C328 C452 H452 111.5 . . ?
C328 C452 C556 109.5(8) . . ?
C556 C452 H452 111.6 . . ?
C424 C455 H455 120.3 . . ?
C563 C455 C424 119.5(11) . . ?
C563 C455 H455 120.2 . . ?
C312 C456 H456 119.7 . . ?
C447 C456 C312 120.7(9) . . ?
C447 C456 H456 119.7 . . ?
O434 C457 C337 114.1(11) . . ?
O434 C457 C429 128.7(10) . . ?
C429 C457 C337 117.2(10) . . ?
O174 C459 H45A 110.5 . . ?
O174 C459 H45B 110.5 . . ?
O174 C459 C545 106.2(7) . . ?
H45A C459 H45B 108.7 . . ?
C545 C459 H45A 110.4 . . ?
C545 C459 H45B 110.5 . . ?
O366 C460 C375 114.8(8) . . ?
C441 C460 O366 122.4(9) . . ?
C441 C460 C375 122.8(8) . . ?
C376 C461 H461 119.3 . . ?
C384 C461 C376 121.5(8) . . ?
C384 C461 H461 119.2 . . ?
C375 C462 H462 119.3 . . ?
C467 C462 C375 121.5(8) . . ?
C467 C462 H462 119.3 . . ?
C287 C463 H463 123.2 . . ?
C352 C463 C287 113.5(8) . . ?
C352 C463 H463 123.2 . . ?
O403 C464 N299 123.0(14) . . ?
O403 C464 C495 113.4(15) . . ?
N299 C464 C495 123.6(14) . . ?
O382 C465 C357 114.9(12) . . ?
O382 C465 C526 125.8(11) . . ?
C526 C465 C357 119.3(10) . . ?
O106 C466 H46C 110.2 . . ?
O106 C466 H46D 110.3 . . ?
O106 C466 C499 107.3(8) . . ?
H46C C466 H46D 108.5 . . ?
C499 C466 H46C 110.2 . . ?
C499 C466 H46D 110.3 . . ?
C414 C467 H467 118.8 . . ?
C462 C467 C414 122.4(8) . . ?
C462 C467 H467 118.8 . . ?
O161 C468 H46A 111.0 . . ?
O161 C468 H46B 111.0 . . ?
O161 C468 C517 103.9(7) . . ?
H46A C468 H46B 109.0 . . ?
C517 C468 H46A 111.0 . . ?
C517 C468 H46B 111.0 . . ?
C439 C471 H471 122.9 . . ?
C563 C471 C439 114.1(11) . . ?
C563 C471 H471 123.0 . . ?
O141 C472 H47D 109.8 . . ?
O141 C472 H47E 109.8 . . ?
O141 C472 C482 109.2(8) . . ?
H47D C472 H47E 108.3 . . ?
C482 C472 H47D 109.9 . . ?
C482 C472 H47E 109.8 . . ?
C365 C476 H476 119.8 . . ?
C420 C476 C365 120.3(8) . . ?
C420 C476 H476 119.8 . . ?
H47A C477 H47B 109.5 . . ?
H47A C477 H47C 109.5 . . ?
H47B C477 H47C 109.5 . . ?
C514 C477 H47A 109.4 . . ?
C514 C477 H47B 109.5 . . ?
C514 C477 H47C 109.5 . . ?
O180 C478 H47F 110.9 . . ?
O180 C478 H47G 111.0 . . ?
O180 C478 C507 104.0(8) . . ?
H47F C478 H47G 109.0 . . ?
C507 C478 H47F 110.9 . . ?
C507 C478 H47G 111.0 . . ?
C42 C481 H48A 108.7 . . ?
C42 C481 H48B 108.7 . . ?
C42 C481 C498 114.0(8) . . ?
H48A C481 H48B 107.6 . . ?
C498 C481 H48A 109.6 . . ?
C498 C481 H48B 108.0 . . ?
C5 C482 C472 109.0(11) . . ?
C5 C482 H482 108.2 . . ?
C472 C482 H482 108.2 . . ?
C505 C482 C5 112.3(10) . . ?
C505 C482 C472 110.9(8) . . ?
C505 C482 H482 108.2 . . ?
C496 C484 C443 117.8(10) . . ?
C496 C484 C566 124.0(13) . . ?
C566 C484 C443 118.2(13) . . ?
N388 C485 C503 121.1(11) . . ?
C588 C485 N388 116.9(17) . . ?
C588 C485 C503 121.6(17) . . ?
S08 C487 H48C 109.4 . . ?
S08 C487 H48D 109.5 . . ?
S08 C487 H48E 109.5 . . ?
H48C C487 H48D 109.5 . . ?
H48C C487 H48E 109.5 . . ?
H48D C487 H48E 109.5 . . ?
O094 C490 H49A 111.4 . . ?
O094 C490 H49B 111.4 . . ?
O094 C490 C603 101.7(8) . . ?
H49A C490 H49B 109.3 . . ?
C603 C490 H49A 111.5 . . ?
C603 C490 H49B 111.4 . . ?
C437 C491 H49C 109.5 . . ?
C437 C491 H49D 109.5 . . ?
C437 C491 H49E 109.5 . . ?
H49C C491 H49D 109.5 . . ?
H49C C491 H49E 109.5 . . ?
H49D C491 H49E 109.5 . . ?
O262 C494 H49F 109.0 . . ?
O262 C494 H49G 109.0 . . ?
O262 C494 C570 113.0(10) . . ?
H49F C494 H49G 107.8 . . ?
C570 C494 H49F 108.9 . . ?
C570 C494 H49G 109.0 . . ?
N388 C495 C464 116.3(13) . . ?
N388 C495 C575 119.9(18) . . ?
C575 C495 C464 123.8(15) . . ?
O453 C496 C436 125.8(12) . . ?
O453 C496 C484 115.2(11) . . ?
C436 C496 C484 118.9(11) . . ?
C381 C498 C426 124.4(7) . . ?
C381 C498 C481 121.6(8) . . ?
C381 C498 H498 89.0 . . ?
C426 C498 C481 114.0(7) . . ?
C426 C498 H498 90.2 . . ?
C481 C498 H498 90.2 . . ?
C8 C499 H499 107.8 . . ?
C466 C499 C8 106.6(10) . . ?
C466 C499 H499 107.8 . . ?
C537 C499 C8 113.0(9) . . ?
C537 C499 C466 113.6(8) . . ?
C537 C499 H499 107.8 . . ?
N343 C500 C526 126.0(10) . . ?
N343 C500 C555 119.7(12) . . ?
C526 C500 C555 114.2(11) . . ?
C368 C502 H502 107.2 . . ?
C368 C502 C525 112.9(7) . . ?
C368 C502 C562 107.9(7) . . ?
C525 C502 H502 107.2 . . ?
C562 C502 H502 107.2 . . ?
C562 C502 C525 114.0(8) . . ?
N404 C503 C485 112.7(12) . . ?
C515 C503 N404 128.2(16) . . ?
C515 C503 C485 118.9(14) . . ?
O382 C504 H50D 107.7 . . ?
O382 C504 H50E 107.7 . . ?
H50D C504 H50E 107.1 . . ?
C539 C504 O382 118.4(11) . . ?
C539 C504 H50D 107.7 . . ?
C539 C504 H50E 107.7 . . ?
C482 C505 H50F 109.5 . . ?
C482 C505 H50G 109.4 . . ?
C482 C505 H50H 109.5 . . ?
H50F C505 H50G 109.5 . . ?
H50F C505 H50H 109.5 . . ?
H50G C505 H50H 109.5 . . ?
C398 C506 H506 118.7 . . ?
C567 C506 C398 122.5(12) . . ?
C567 C506 H506 118.8 . . ?
C23 C507 C79 97.5(12) . . ?
C23 C507 C478 104.5(9) . . ?
C23 C507 H507 118.7 . . ?
C79 C507 H507 118.7 . . ?
C478 C507 C79 94.3(10) . . ?
C478 C507 H507 118.6 . . ?
C15 C508 H508 109.9 . . ?
C15 C508 C547 110.6(10) . . ?
C392 C508 C15 109.0(10) . . ?
C392 C508 H508 109.9 . . ?
C392 C508 C547 107.2(9) . . ?
C547 C508 H508 110.1 . . ?
O246 C510 H51F 110.4 . . ?
O246 C510 H51G 110.4 . . ?
O246 C510 C516 106.8(7) . . ?
H51F C510 H51G 108.6 . . ?
C516 C510 H51F 110.4 . . ?
C516 C510 H51G 110.3 . . ?
C371 C511 H51A 109.5 . . ?
C371 C511 H51B 109.5 . . ?
C371 C511 H51C 109.4 . . ?
H51A C511 H51B 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C346 C512 H51D 109.5 . . ?
C346 C512 H51E 109.5 . . ?
H51D C512 H51E 108.1 . . ?
C553 C512 C346 110.7(8) . . ?
C553 C512 H51D 109.5 . . ?
C553 C512 H51E 109.5 . . ?
C355 C513 H513 95.2 . . ?
C355 C513 C583 108.7(8) . . ?
C549 C513 C355 128.8(10) . . ?
C549 C513 H513 95.2 . . ?
C549 C513 C583 119.9(9) . . ?
C583 C513 H513 95.2 . . ?
C378 C514 C477 105.9(9) . . ?
C378 C514 H514 108.5 . . ?
C477 C514 H514 108.5 . . ?
C602 C514 C378 112.2(9) . . ?
C602 C514 C477 112.9(8) . . ?
C602 C514 H514 108.7 . . ?
C503 C515 H515 120.1 . . ?
C503 C515 C581 119.8(18) . . ?
C581 C515 H515 120.1 . . ?
C510 C516 H516 107.8 . . ?
C510 C516 C579 109.1(10) . . ?
C554 C516 C510 110.1(10) . . ?
C554 C516 H516 107.8 . . ?
C554 C516 C579 114.1(11) . . ?
C579 C516 H516 107.8 . . ?
C468 C517 H517 107.3 . . ?
C550 C517 C468 110.3(10) . . ?
C550 C517 H517 107.3 . . ?
C590 C517 C468 114.8(10) . . ?
C590 C517 H517 107.3 . . ?
C590 C517 C550 109.6(12) . . ?
C381 C519 H51H 109.7 . . ?
C381 C519 H51I 108.1 . . ?
H51H C519 H51I 107.7 . . ?
C574 C519 C381 113.6(9) . . ?
C574 C519 H51H 108.9 . . ?
C574 C519 H51I 108.7 . . ?
C430 C522 H52A 109.5 . . ?
C430 C522 H52B 109.4 . . ?
C430 C522 H52C 109.5 . . ?
H52A C522 H52B 109.5 . . ?
H52A C522 H52C 109.5 . . ?
H52B C522 H52C 109.5 . . ?
C281 C523 H52D 107.9 . . ?
C281 C523 H52E 109.1 . . ?
H52D C523 H52E 107.5 . . ?
C565 C523 C281 115.2(8) . . ?
C565 C523 H52D 108.4 . . ?
C565 C523 H52E 108.5 . . ?
C502 C525 H52F 109.5 . . ?
C502 C525 H52G 109.4 . . ?
C502 C525 H52H 109.5 . . ?
H52F C525 H52G 109.5 . . ?
H52F C525 H52H 109.5 . . ?
H52G C525 H52H 109.5 . . ?
C465 C526 H526 120.9 . . ?
C500 C526 C465 118.3(10) . . ?
C500 C526 H526 120.8 . . ?
S08 C527 H52I 109.5 . . ?
S08 C527 H52J 109.5 . . ?
S08 C527 H52K 109.5 . . ?
H52I C527 H52J 109.5 . . ?
H52I C527 H52K 109.5 . . ?
H52J C527 H52K 109.5 . . ?
C401 C530 H530 121.0 . . ?
C401 C530 C567 118.2(11) . . ?
C567 C530 H530 120.8 . . ?
C430 C531 H53A 109.5 . . ?
C430 C531 H53B 109.4 . . ?
C430 C531 H53C 109.4 . . ?
H53A C531 H53B 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
O333 C532 H53F 110.7 . . ?
O333 C532 H53G 110.7 . . ?
O333 C532 C577 105.1(11) . . ?
H53F C532 H53G 108.8 . . ?
C577 C532 H53F 110.7 . . ?
C577 C532 H53G 110.8 . . ?
C1 C534 H534 106.2 . . ?
C423 C534 C1 108.0(9) . . ?
C423 C534 H534 106.2 . . ?
C594 C534 C1 121.0(11) . . ?
C594 C534 C423 108.4(11) . . ?
C594 C534 H534 106.2 . . ?
C379 C535 H53H 109.5 . . ?
C379 C535 H53I 109.5 . . ?
C379 C535 H53J 109.5 . . ?
H53H C535 H53I 109.5 . . ?
H53H C535 H53J 109.5 . . ?
H53I C535 H53J 109.5 . . ?
C499 C537 H53K 109.5 . . ?
C499 C537 H53L 109.5 . . ?
C499 C537 H53M 109.4 . . ?
H53K C537 H53L 109.5 . . ?
H53K C537 H53M 109.5 . . ?
H53L C537 H53M 109.5 . . ?
O453 C538 C7 107.4(13) . . ?
O453 C538 H53D 110.3 . . ?
O453 C538 H53E 110.2 . . ?
C7 C538 H53D 110.3 . . ?
C7 C538 H53E 110.1 . . ?
H53D C538 H53E 108.5 . . ?
C50 C539 H539 109.4 . . ?
C62 C539 C50 108.2(13) . . ?
C62 C539 H539 109.0 . . ?
C504 C539 C50 109.8(13) . . ?
C504 C539 C62 111.1(17) . . ?
C504 C539 H539 109.3 . . ?
C16 C542 C418 121.0(13) . . ?
C16 C542 H542 119.4 . . ?
C418 C542 H542 119.6 . . ?
H54D C544 H54E 109.5 . . ?
H54D C544 H54F 109.5 . . ?
H54E C544 H54F 109.5 . . ?
C557 C544 H54D 109.5 . . ?
C557 C544 H54E 109.4 . . ?
C557 C544 H54F 109.5 . . ?
C17 C545 C459 108.6(11) . . ?
C17 C545 H545 112.5 . . ?
C17 C545 C599 104.6(11) . . ?
C459 C545 H545 112.4 . . ?
C459 C545 C599 105.9(10) . . ?
C599 C545 H545 112.3 . . ?
C393 C546 H54G 109.5 . . ?
C393 C546 H54H 109.5 . . ?
C393 C546 H54I 109.4 . . ?
H54G C546 H54H 109.5 . . ?
H54G C546 H54I 109.5 . . ?
H54H C546 H54I 109.5 . . ?
C508 C547 H54J 109.6 . . ?
C508 C547 H54K 109.5 . . ?
C508 C547 H54L 109.4 . . ?
H54J C547 H54K 109.5 . . ?
H54J C547 H54L 109.5 . . ?
H54K C547 H54L 109.5 . . ?
O366 C548 H54M 109.5 . . ?
O366 C548 H54N 109.4 . . ?
C25 C548 O366 110.8(11) . . ?
C25 C548 H54M 109.4 . . ?
C25 C548 H54N 109.5 . . ?
H54M C548 H54N 108.1 . . ?
C513 C549 H54A 109.5 . . ?
C513 C549 H54B 109.4 . . ?
C513 C549 H54C 109.4 . . ?
H54A C549 H54B 109.5 . . ?
H54A C549 H54C 109.5 . . ?
H54B C549 H54C 109.5 . . ?
C517 C550 H55A 109.5 . . ?
C517 C550 H55B 109.4 . . ?
C517 C550 H55C 109.4 . . ?
H55A C550 H55B 109.5 . . ?
H55A C550 H55C 109.5 . . ?
H55B C550 H55C 109.5 . . ?
C2 C551 H551 109.0 . . ?
C3 C551 C2 111.9(10) . . ?
C3 C551 H551 108.9 . . ?
C425 C551 C2 108.1(10) . . ?
C425 C551 C3 110.0(9) . . ?
C425 C551 H551 108.9 . . ?
C512 C553 H55D 107.6 . . ?
C512 C553 H55E 107.6 . . ?
H55D C553 H55E 107.1 . . ?
C565 C553 C512 118.8(10) . . ?
C565 C553 H55D 107.7 . . ?
C565 C553 H55E 107.6 . . ?
C516 C554 H55I 109.5 . . ?
C516 C554 H55J 109.5 . . ?
C516 C554 H55K 109.5 . . ?
H55I C554 H55J 109.5 . . ?
H55I C554 H55K 109.5 . . ?
H55J C554 H55K 109.5 . . ?
O488 C555 N404 123.8(12) . . ?
O488 C555 C500 119.8(14) . . ?
N404 C555 C500 116.3(11) . . ?
C452 C556 H55F 109.5 . . ?
C452 C556 H55G 109.5 . . ?
C452 C556 H55H 109.4 . . ?
H55F C556 H55G 109.5 . . ?
H55F C556 H55H 109.5 . . ?
H55G C556 H55H 109.5 . . ?
C20 C557 C373 100.1(8) . . ?
C20 C557 H557 111.3 . . ?
C373 C557 H557 111.2 . . ?
C544 C557 C20 118.4(10) . . ?
C544 C557 C373 103.7(11) . . ?
C544 C557 H557 111.2 . . ?
C393 C558 H55L 109.4 . . ?
C393 C558 H55M 109.5 . . ?
C393 C558 H55N 109.5 . . ?
H55L C558 H55M 109.5 . . ?
H55L C558 H55N 109.5 . . ?
H55M C558 H55N 109.5 . . ?
C502 C562 H56F 109.5 . . ?
C502 C562 H56G 109.4 . . ?
C502 C562 H56H 109.5 . . ?
H56F C562 H56G 109.5 . . ?
H56F C562 H56H 109.5 . . ?
H56G C562 H56H 109.5 . . ?
C455 C563 C471 124.0(11) . . ?
C455 C563 H563 118.0 . . ?
C471 C563 H563 117.9 . . ?
C431 C564 H56I 109.5 . . ?
C431 C564 H56J 109.5 . . ?
C431 C564 H56K 109.5 . . ?
H56I C564 H56J 109.5 . . ?
H56I C564 H56K 109.5 . . ?
H56J C564 H56K 109.5 . . ?
C523 C565 H56A 108.3 . . ?
C523 C565 H56B 108.1 . . ?
C553 C565 C523 116.5(11) . . ?
C553 C565 H56A 108.2 . . ?
C553 C565 H56B 108.1 . . ?
H56A C565 H56B 107.3 . . ?
C16 C566 C484 123.0(14) . . ?
C16 C566 H566 118.6 . . ?
C484 C566 H566 118.5 . . ?
C506 C567 C530 122.4(12) . . ?
C506 C567 H567 118.7 . . ?
C530 C567 H567 118.8 . . ?
C44 C568 C56 114.8(15) . . ?
C44 C568 H568 106.8 . . ?
C56 C568 H568 106.8 . . ?
C573 C568 C44 117.9(13) . . ?
C573 C568 C56 103.1(14) . . ?
C573 C568 H568 106.7 . . ?
H56L C569 H56M 109.5 . . ?
H56L C569 H56N 109.5 . . ?
H56M C569 H56N 109.5 . . ?
C570 C569 H56L 109.4 . . ?
C570 C569 H56M 109.4 . . ?
C570 C569 H56N 109.6 . . ?
C45 C570 H570 107.6 . . ?
C494 C570 C45 105.5(10) . . ?
C494 C570 C569 110.8(9) . . ?
C494 C570 H570 107.7 . . ?
C569 C570 C45 117.2(13) . . ?
C569 C570 H570 107.7 . . ?
O434 C573 H57A 109.6 . . ?
O434 C573 H57B 109.7 . . ?
C568 C573 O434 109.8(12) . . ?
C568 C573 H57A 109.7 . . ?
C568 C573 H57B 109.8 . . ?
H57A C573 H57B 108.2 . . ?
C42 C574 C519 121.3(10) . . ?
C42 C574 H57C 107.0 . . ?
C42 C574 H57D 107.1 . . ?
C519 C574 H57C 106.9 . . ?
C519 C574 H57D 107.1 . . ?
H57C C574 H57D 106.7 . . ?
C9 C575 C495 129(2) . . ?
C9 C575 H575 115.8 . . ?
C495 C575 H575 115.7 . . ?
C24 C577 C532 105.5(16) . . ?
C24 C577 H577 113.9 . . ?
C73 C577 C24 103.7(18) . . ?
C73 C577 C532 104.7(16) . . ?
C73 C577 H577 114.0 . . ?
C532 C577 H577 114.1 . . ?
C516 C579 H57E 109.5 . . ?
C516 C579 H57F 109.4 . . ?
C516 C579 H57G 109.5 . . ?
H57E C579 H57F 109.5 . . ?
H57E C579 H57G 109.5 . . ?
H57F C579 H57G 109.5 . . ?
C515 C581 H581 121.2 . . ?
C584 C581 C515 118(2) . . ?
C584 C581 H581 121.1 . . ?
C513 C583 H58A 109.4 . . ?
C513 C583 H58B 109.6 . . ?
C513 C583 H58C 109.5 . . ?
H58A C583 H58B 109.5 . . ?
H58A C583 H58C 109.5 . . ?
H58B C583 H58C 109.5 . . ?
C581 C584 H584 114.8 . . ?
C581 C584 C588 131(2) . . ?
C588 C584 H584 114.6 . . ?
C485 C588 C9 116.8(16) . . ?
C584 C588 C9 132.0(18) . . ?
C584 C588 C485 110.4(18) . . ?
C517 C590 H59A 109.5 . . ?
C517 C590 H59B 109.5 . . ?
C517 C590 H59C 109.5 . . ?
H59A C590 H59B 109.5 . . ?
H59A C590 H59C 109.5 . . ?
H59B C590 H59C 109.5 . . ?
C272 C593 H593 105.1 . . ?
C358 C593 C272 113.5(6) . . ?
C358 C593 C435 110.3(7) . . ?
C358 C593 H593 105.1 . . ?
C435 C593 C272 116.6(8) . . ?
C435 C593 H593 105.1 . . ?
C534 C594 H59G 109.6 . . ?
C534 C594 H59H 109.5 . . ?
C534 C594 H59I 109.4 . . ?
H59G C594 H59H 109.5 . . ?
H59G C594 H59I 109.5 . . ?
H59H C594 H59I 109.5 . . ?
C545 C599 H59D 109.6 . . ?
C545 C599 H59E 109.4 . . ?
C545 C599 H59F 109.4 . . ?
H59D C599 H59E 109.5 . . ?
H59D C599 H59F 109.5 . . ?
H59E C599 H59F 109.5 . . ?
C6 C600 C12 103.9(10) . . ?
C6 C600 H600 116.0 . . ?
C12 C600 H600 116.0 . . ?
C433 C600 C6 100.1(10) . . ?
C433 C600 C12 102.6(9) . . ?
C433 C600 H600 116.1 . . ?
C514 C602 H60A 109.4 . . ?
C514 C602 H60B 109.5 . . ?
C514 C602 H60C 109.5 . . ?
H60A C602 H60B 109.5 . . ?
H60A C602 H60C 109.5 . . ?
H60B C602 H60C 109.5 . . ?
C11 C603 C490 96.5(11) . . ?
C11 C603 H603 112.3 . . ?
C34 C603 C11 112.4(14) . . ?
C34 C603 C490 109.7(11) . . ?
C34 C603 H603 112.5 . . ?
C490 C603 H603 112.4 . . ?
O139 S04 C405 106.6(4) . . ?
O139 S04 C473 105.9(4) . . ?
C473 S04 C405 95.9(4) . . ?
S04 C405 H40C 109.5 . . ?
S04 C405 H40D 109.5 . . ?
S04 C405 H40E 109.5 . . ?
H40C C405 H40D 109.5 . . ?
H40C C405 H40E 109.5 . . ?
H40D C405 H40E 109.5 . . ?
S04 C473 H47H 109.5 . . ?
S04 C473 H47I 109.5 . . ?
S04 C473 H47J 109.4 . . ?
H47H C473 H47I 109.5 . . ?
H47H C473 H47J 109.5 . . ?
H47I C473 H47J 109.5 . . ?
O219 S05 C475 107.5(4) . . ?
O219 S05 C497 105.8(4) . . ?
C497 S05 C475 95.7(4) . . ?
S05 C475 H47K 109.5 . . ?
S05 C475 H47L 109.4 . . ?
S05 C475 H47M 109.5 . . ?
H47K C475 H47L 109.5 . . ?
H47K C475 H47M 109.5 . . ?
H47L C475 H47M 109.5 . . ?
S05 C497 H49H 109.5 . . ?
S05 C497 H49I 109.4 . . ?
S05 C497 H49J 109.5 . . ?
H49H C497 H49I 109.5 . . ?
H49H C497 H49J 109.5 . . ?
H49I C497 H49J 109.5 . . ?
O283 S07 C391 100.2(4) . . ?
O283 S07 C576 107.0(5) . . ?
C576 S07 C391 83.4(5) . . ?
H48F O486 H48G 104.4 . . ?
S07 C391 H39F 109.5 . . ?
S07 C391 H39G 109.5 . . ?
S07 C391 H39H 109.5 . . ?
H39F C391 H39G 109.5 . . ?
H39F C391 H39H 109.5 . . ?
H39G C391 H39H 109.5 . . ?
S07 C576 H57H 109.4 . . ?
S07 C576 H57I 109.5 . . ?
S07 C576 H57J 109.4 . . ?
H57H C576 H57I 109.5 . . ?
H57H C576 H57J 109.5 . . ?
H57I C576 H57J 109.5 . . ?
O469 S11 C536 105.1(6) . . ?
O469 S11 C560 98.9(8) . . ?
C560 S11 C536 96.2(7) . . ?
S11 C536 H53N 109.4 . . ?
S11 C536 H53O 109.5 . . ?
S11 C536 H53P 109.5 . . ?
H53N C536 H53O 109.5 . . ?
H53N C536 H53P 109.5 . . ?
H53O C536 H53P 109.5 . . ?
S11 C560 H56O 110.9 . . ?
S11 C560 H56P 110.7 . . ?
S11 C560 H56Q 111.1 . . ?
H56O C560 H56P 108.1 . . ?
H56O C560 H56Q 108.0 . . ?
H56P C560 H56Q 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 C222 1.717(7) . ?
S01 C267 1.694(7) . ?
S02 C207 1.706(7) . ?
S02 C264 1.691(8) . ?
S03 C296 1.702(8) . ?
S03 C437 1.710(8) . ?
S06 C331 1.747(8) . ?
S06 C431 1.704(9) . ?
S08 O049 1.406(5) . ?
S08 C487 1.738(8) . ?
S08 C527 1.541(10) . ?
O10 C064 1.345(7) . ?
O10 C298 1.450(8) . ?
O013 C091 1.237(7) . ?
O014 C028 1.195(7) . ?
O016 C045 1.219(7) . ?
O017 C044 1.222(7) . ?
O022 C132 1.367(9) . ?
O022 C272 1.423(7) . ?
O023 C124 1.364(8) . ?
O023 C315 1.455(7) . ?
O024 C168 1.363(8) . ?
O024 C373 1.420(8) . ?
O031 C258 1.315(8) . ?
O031 C328 1.453(8) . ?
O039 C228 1.320(8) . ?
O039 C305 1.437(7) . ?
O046 C260 1.376(8) . ?
O046 C368 1.451(8) . ?
O051 C074 1.342(7) . ?
O051 C433 1.448(9) . ?
O053 C170 1.222(7) . ?
O056 C146 1.280(8) . ?
O057 C259 1.360(7) . ?
O057 C400 1.419(8) . ?
O058 C196 1.234(7) . ?
O061 C306 1.352(8) . ?
O061 C392 1.452(9) . ?
O066 C165 1.235(8) . ?
O067 C223 1.355(7) . ?
O067 C355 1.446(8) . ?
O069 C225 1.219(8) . ?
O072 C310 1.208(8) . ?
O078 C182 1.208(7) . ?
O082 C152 1.195(7) . ?
O085 C276 1.334(8) . ?
O085 C425 1.446(9) . ?
O094 C158 1.365(7) . ?
O094 C490 1.484(10) . ?
O095 C332 1.245(8) . ?
O096 C297 1.234(8) . ?
O097 C127 1.235(7) . ?
O099 N184 1.219(7) . ?
O105 C187 1.370(8) . ?
O105 C423 1.456(10) . ?
O106 C354 1.340(8) . ?
O106 C466 1.444(9) . ?
O107 C154 1.215(7) . ?
O108 C215 1.255(8) . ?
O128 N184 1.197(6) . ?
O138 C378 1.470(8) . ?
O138 C409 1.383(8) . ?
O141 C352 1.335(9) . ?
O141 C472 1.427(10) . ?
O143 C218 1.227(7) . ?
O147 C313 1.246(8) . ?
O156 C256 1.199(9) . ?
O157 C322 1.270(8) . ?
O161 C284 1.367(9) . ?
O161 C468 1.507(9) . ?
O174 C390 1.346(9) . ?
O174 C459 1.447(9) . ?
O179 C383 1.225(8) . ?
O180 C363 1.353(8) . ?
O180 C478 1.456(11) . ?
O190 C274 1.243(9) . ?
O220 N104 1.208(7) . ?
O232 C367 1.264(9) . ?
O243 C362 1.211(10) . ?
O244 C386 1.208(8) . ?
O246 C412 1.336(9) . ?
O246 C510 1.463(9) . ?
O255 C261 1.208(8) . ?
O262 C440 1.323(9) . ?
O262 C494 1.426(11) . ?
O266 N104 1.219(7) . ?
O278 C413 1.259(9) . ?
O333 C345 1.365(11) . ?
O333 C532 1.449(12) . ?
O353 N356 1.215(8) . ?
O359 C396 1.214(10) . ?
O366 C460 1.386(9) . ?
O366 C548 1.493(11) . ?
O382 C465 1.352(11) . ?
O382 C504 1.434(11) . ?
O403 C464 1.297(14) . ?
O417 C416 1.232(9) . ?
O428 N444 1.225(9) . ?
O434 C457 1.333(12) . ?
O434 C573 1.507(12) . ?
O449 N444 1.218(10) . ?
O453 C496 1.362(12) . ?
O453 C538 1.509(12) . ?
O454 N356 1.195(9) . ?
O488 H488 0.8203 . ?
O488 C555 1.234(12) . ?
O589 C9 1.405(16) . ?
O589 C22 1.495(17) . ?
N09 H09 0.8600 . ?
N09 C028 1.382(7) . ?
N09 C043 1.387(7) . ?
N12 C043 1.336(7) . ?
N12 C109 1.322(7) . ?
N015 C037 1.312(7) . ?
N015 C092 1.357(8) . ?
N018 C083 1.326(7) . ?
N018 C100 1.387(7) . ?
N019 H019 0.8600 . ?
N019 C080 1.377(7) . ?
N019 C091 1.350(8) . ?
N020 H020 0.8600 . ?
N020 N063 1.362(6) . ?
N020 C154 1.323(8) . ?
N021 C033 1.329(7) . ?
N021 C080 1.336(7) . ?
N026 H026 0.8600 . ?
N026 C109 1.406(7) . ?
N026 C165 1.346(8) . ?
N027 C114 1.328(7) . ?
N027 C117 1.314(8) . ?
N029 C103 1.358(8) . ?
N029 C159 1.298(8) . ?
N030 C209 1.374(8) . ?
N030 C240 1.299(8) . ?
N032 C079 1.387(7) . ?
N032 C268 1.300(8) . ?
N034 C025 1.320(8) . ?
N034 C093 1.346(8) . ?
N035 H035 0.8600 . ?
N035 C084 1.437(7) . ?
N035 C127 1.309(7) . ?
N036 C112 1.296(8) . ?
N036 C120 1.353(7) . ?
N040 C221 1.324(8) . ?
N040 C224 1.351(8) . ?
N041 C079 1.325(8) . ?
N041 C229 1.300(7) . ?
N042 C148 1.377(8) . ?
N042 C197 1.305(8) . ?
N047 C123 1.356(8) . ?
N047 C227 1.310(8) . ?
N048 C103 1.348(8) . ?
N048 C347 1.350(8) . ?
N050 C073 1.374(8) . ?
N050 C211 1.307(8) . ?
N052 H052 0.8600 . ?
N052 C033 1.408(7) . ?
N052 C196 1.304(8) . ?
N055 C164 1.327(8) . ?
N055 C205 1.361(8) . ?
N059 C150 1.371(7) . ?
N059 C199 1.332(8) . ?
N060 H060 0.8600 . ?
N060 C146 1.350(8) . ?
N060 C149 1.387(8) . ?
N062 C126 1.413(9) . ?
N062 C194 1.302(8) . ?
N063 H063 0.8600 . ?
N063 C045 1.342(8) . ?
N068 H068 0.8600 . ?
N068 C044 1.358(8) . ?
N068 C133 1.401(7) . ?
N070 H070 0.8600 . ?
N070 C134 1.418(8) . ?
N070 C218 1.317(8) . ?
N071 C117 1.400(8) . ?
N071 C321 1.304(9) . ?
N075 C160 1.363(8) . ?
N075 C166 1.301(8) . ?
N076 C163 1.318(8) . ?
N076 C172 1.309(8) . ?
N077 C209 1.341(8) . ?
N077 C257 1.325(8) . ?
N081 H081 0.8600 . ?
N081 C170 1.351(8) . ?
N081 C221 1.401(8) . ?
N088 H088 0.8600 . ?
N088 C252 1.397(9) . ?
N088 C256 1.380(10) . ?
N098 H098 0.8600 . ?
N098 C152 1.369(8) . ?
N098 C240 1.416(8) . ?
N104 C210 1.459(9) . ?
N110 H110 0.8600 . ?
N110 N198 1.381(8) . ?
N110 C215 1.321(9) . ?
N116 H116 0.8600 . ?
N116 C313 1.368(9) . ?
N116 C347 1.358(8) . ?
N118 C199 1.375(8) . ?
N118 C252 1.279(9) . ?
N121 H121 0.8600 . ?
N121 C321 1.420(9) . ?
N121 C396 1.363(10) . ?
N122 H122 0.8600 . ?
N122 C115 1.364(8) . ?
N122 C261 1.369(8) . ?
N125 H125 0.8600 . ?
N125 C224 1.403(8) . ?
N125 C322 1.339(9) . ?
N129 H129 0.8600 . ?
N129 C090 1.378(8) . ?
N129 C225 1.381(8) . ?
N130 C312 1.362(9) . ?
N130 C351 1.327(9) . ?
N131 C089 1.404(8) . ?
N131 C120 1.400(8) . ?
N140 H140 0.8600 . ?
N140 N173 1.382(7) . ?
N140 C367 1.300(9) . ?
N142 C113 1.285(8) . ?
N142 C195 1.356(8) . ?
N144 H144 0.8600 . ?
N144 C269 1.386(9) . ?
N144 C310 1.369(10) . ?
N151 H151 0.8600 . ?
N151 N245 1.345(7) . ?
N151 C274 1.365(9) . ?
N153 H153 0.8600 . ?
N153 C294 1.392(9) . ?
N153 C332 1.327(8) . ?
N155 H155 0.8600 . ?
N155 C182 1.365(8) . ?
N155 C229 1.396(8) . ?
N162 C177 1.354(9) . ?
N162 C292 1.329(8) . ?
N171 H171 0.8600 . ?
N171 C214 1.327(8) . ?
N171 C316 1.355(8) . ?
N173 H173 0.8600 . ?
N173 C416 1.357(9) . ?
N175 C090 1.288(8) . ?
N175 C123 1.384(8) . ?
N176 C307 1.324(10) . ?
N176 C323 1.351(9) . ?
N178 C247 1.304(8) . ?
N178 C374 1.350(9) . ?
N181 C318 1.332(8) . ?
N181 C320 1.324(8) . ?
N184 C119 1.468(8) . ?
N189 C287 1.307(10) . ?
N189 C323 1.335(9) . ?
N198 H198 0.8600 . ?
N198 C362 1.366(9) . ?
N204 H204 0.8600 . ?
N204 C383 1.325(10) . ?
N204 C424 1.342(10) . ?
N230 C126 1.346(9) . ?
N230 C167 1.438(9) . ?
N231 C319 1.348(9) . ?
N231 C419 1.309(9) . ?
N235 C195 1.379(8) . ?
N235 C308 1.321(8) . ?
N236 H236 0.8600 . ?
N236 C307 1.362(10) . ?
N236 C413 1.329(10) . ?
N238 C424 1.362(11) . ?
N238 C439 1.291(11) . ?
N239 C290 1.333(10) . ?
N239 C443 1.374(11) . ?
N245 H245 0.8600 . ?
N245 C297 1.296(9) . ?
N250 C275 1.336(9) . ?
N250 C335 1.310(9) . ?
N279 H279 0.8600 . ?
N279 C308 1.370(9) . ?
N279 C386 1.391(9) . ?
N295 C237 1.414(10) . ?
N295 C319 1.402(9) . ?
N299 H299 0.8600 . ?
N299 C439 1.392(12) . ?
N299 C464 1.321(15) . ?
N343 C350 1.340(10) . ?
N343 C500 1.287(11) . ?
N356 C401 1.435(12) . ?
N364 C335 1.428(10) . ?
N364 C415 1.354(10) . ?
N388 C485 1.435(17) . ?
N388 C495 1.294(14) . ?
N404 H404 0.8600 . ?
N404 C503 1.351(13) . ?
N404 C555 1.387(14) . ?
N444 C418 1.454(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C534 1.585(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C551 1.547(14) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C551 1.488(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C482 1.527(16) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9600 . ?
C6 C600 1.586(16) . ?
C7 H7 0.9800 . ?
C7 C39 1.54(2) . ?
C7 C190 1.512(18) . ?
C7 C538 1.538(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C499 1.587(15) . ?
C9 C575 1.19(4) . ?
C9 C588 1.44(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C452 1.540(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C603 1.580(19) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C600 1.627(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C25 1.606(16) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C508 1.516(14) . ?
C16 H16 0.9300 . ?
C16 C542 1.358(17) . ?
C16 C566 1.396(17) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C545 1.426(15) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C557 1.568(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C26 1.535(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23 C507 1.426(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C577 1.39(2) . ?
C025 C028 1.517(9) . ?
C025 C241 1.397(9) . ?
C25 H25 0.9800 . ?
C25 C78 1.543(19) . ?
C25 C548 1.428(14) . ?
C26 H26 0.9800 . ?
C26 C27 1.575(16) . ?
C26 C29 1.626(17) . ?
C27 H27A 0.9938 . ?
C27 H27B 0.9948 . ?
C27 H27C 0.9952 . ?
C29 H29A 0.9736 . ?
C29 H29B 0.9736 . ?
C29 H29C 0.9735 . ?
C033 C135 1.395(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 C603 1.509(17) . ?
C037 C091 1.506(9) . ?
C037 C137 1.382(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C42 H42I 0.9700 . ?
C42 H42J 0.9700 . ?
C42 C481 1.439(14) . ?
C42 C574 1.367(14) . ?
C043 C136 1.373(8) . ?
C044 C083 1.518(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C568 1.56(2) . ?
C045 C089 1.477(9) . ?
C45 H45C 0.9600 . ?
C45 H45D 0.9600 . ?
C45 H45E 0.9600 . ?
C45 C570 1.551(17) . ?
C50 H50A 0.9662 . ?
C50 H50B 0.9663 . ?
C50 H50C 0.9665 . ?
C50 C539 1.699(19) . ?
C054 C064 1.393(9) . ?
C054 C100 1.439(9) . ?
C054 C193 1.422(9) . ?
C56 H56C 1.1312 . ?
C56 H56D 1.1310 . ?
C56 H56E 1.1294 . ?
C56 C568 1.598(18) . ?
C62 H62A 0.9702 . ?
C62 H62B 0.9698 . ?
C62 H62C 0.9699 . ?
C62 C539 1.502(18) . ?
C064 C065 1.381(8) . ?
C065 H065 0.9300 . ?
C065 C083 1.412(8) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 C577 1.299(19) . ?
C073 C084 1.394(8) . ?
C073 C188 1.431(8) . ?
C074 C086 1.436(9) . ?
C074 C137 1.341(9) . ?
C78 H78A 0.9620 . ?
C78 H78B 0.9620 . ?
C78 H78C 0.9620 . ?
C79 H79A 0.9603 . ?
C79 H79B 0.9603 . ?
C79 H79C 0.9603 . ?
C79 C507 1.634(15) . ?
C079 C101 1.420(8) . ?
C080 C111 1.394(8) . ?
C084 C203 1.379(8) . ?
C086 C092 1.422(8) . ?
C086 C330 1.389(9) . ?
C087 C148 1.416(8) . ?
C087 C270 1.408(9) . ?
C087 C354 1.411(10) . ?
C089 C124 1.424(8) . ?
C090 C200 1.432(9) . ?
C092 C134 1.450(9) . ?
C093 C115 1.435(10) . ?
C093 C273 1.407(9) . ?
C100 C119 1.379(8) . ?
C101 C158 1.434(10) . ?
C101 C291 1.395(10) . ?
C102 C120 1.390(8) . ?
C102 C168 1.438(9) . ?
C102 C202 1.412(9) . ?
C103 C248 1.410(9) . ?
C109 C213 1.381(9) . ?
C111 H111 0.9300 . ?
C111 C242 1.393(8) . ?
C112 C152 1.541(9) . ?
C112 C217 1.418(9) . ?
C113 C225 1.527(9) . ?
C113 C301 1.416(9) . ?
C114 C170 1.473(9) . ?
C114 C280 1.394(9) . ?
C115 C389 1.381(10) . ?
C117 C206 1.421(9) . ?
C119 C249 1.402(8) . ?
C123 C233 1.441(10) . ?
C124 C202 1.354(9) . ?
C126 C192 1.417(9) . ?
C127 C166 1.513(9) . ?
C132 C167 1.409(9) . ?
C132 C334 1.385(10) . ?
C133 C145 1.352(8) . ?
C133 C148 1.428(8) . ?
C134 C311 1.350(9) . ?
C135 H135 0.9300 . ?
C135 C242 1.388(8) . ?
C136 H136 0.9300 . ?
C136 C336 1.355(9) . ?
C137 H137 0.9300 . ?
C145 H145 0.9300 . ?
C145 C254 1.404(8) . ?
C146 C247 1.473(10) . ?
C149 C191 1.363(9) . ?
C149 C205 1.450(9) . ?
C150 C182 1.512(10) . ?
C150 C341 1.349(9) . ?
C154 C172 1.502(9) . ?
C158 C234 1.361(9) . ?
C159 C165 1.508(9) . ?
C159 C380 1.403(9) . ?
C160 C169 1.417(9) . ?
C160 C210 1.427(10) . ?
C163 C296 1.474(9) . ?
C163 C376 1.435(10) . ?
C164 C183 1.380(9) . ?
C164 C332 1.526(10) . ?
C166 C265 1.400(9) . ?
C167 C215 1.475(10) . ?
C168 C217 1.380(9) . ?
C169 C276 1.425(10) . ?
C169 C372 1.435(10) . ?
C172 C384 1.397(10) . ?
C177 C274 1.467(10) . ?
C177 C406 1.367(10) . ?
C183 H183 0.9300 . ?
C183 C306 1.331(9) . ?
C186 H186 0.9300 . ?
C186 C200 1.376(8) . ?
C186 C233 1.362(9) . ?
C187 C241 1.359(10) . ?
C187 C273 1.388(10) . ?
C188 C208 1.404(9) . ?
C188 C223 1.392(9) . ?
C190 H19A 0.9988 . ?
C190 H19B 0.9990 . ?
C190 H19C 0.9990 . ?
C191 H191 0.9300 . ?
C191 C340 1.407(9) . ?
C192 C259 1.421(10) . ?
C192 C334 1.400(9) . ?
C193 H193 0.9300 . ?
C193 C216 1.339(9) . ?
C194 C256 1.522(11) . ?
C194 C293 1.388(9) . ?
C195 C282 1.385(9) . ?
C196 C268 1.503(9) . ?
C197 C261 1.494(10) . ?
C197 C326 1.422(9) . ?
C199 C303 1.401(10) . ?
C200 H200 0.9300 . ?
C202 H202 0.9300 . ?
C203 H203 0.9300 . ?
C203 C271 1.418(8) . ?
C205 C251 1.385(9) . ?
C206 C260 1.423(9) . ?
C206 C304 1.412(9) . ?
C207 C309 1.389(10) . ?
C207 C318 1.460(10) . ?
C208 H208 0.9300 . ?
C208 C271 1.354(9) . ?
C209 C344 1.377(9) . ?
C210 C285 1.372(9) . ?
C211 C218 1.491(9) . ?
C211 C327 1.439(9) . ?
C212 C264 1.357(9) . ?
C212 C281 1.496(10) . ?
C212 C309 1.396(10) . ?
C213 H213 0.9300 . ?
C213 C336 1.418(9) . ?
C214 C322 1.482(10) . ?
C214 C441 1.408(10) . ?
C216 H216 0.9300 . ?
C216 C249 1.385(9) . ?
C217 H217 0.9300 . ?
C221 C253 1.402(9) . ?
C222 C277 1.421(9) . ?
C222 C432 1.479(9) . ?
C223 C327 1.345(9) . ?
C224 C300 1.377(9) . ?
C227 C339 1.395(10) . ?
C227 C383 1.549(11) . ?
C228 C233 1.445(9) . ?
C228 C339 1.372(10) . ?
C229 C338 1.423(9) . ?
C234 H234 0.9300 . ?
C234 C268 1.424(9) . ?
C237 C297 1.550(10) . ?
C237 C412 1.405(10) . ?
C240 C288 1.385(9) . ?
C241 H241 0.9300 . ?
C242 H242 0.9300 . ?
C247 C342 1.428(10) . ?
C248 C360 1.413(11) . ?
C248 C363 1.412(11) . ?
C249 H249 0.9300 . ?
C251 C306 1.476(9) . ?
C251 C324 1.425(9) . ?
C252 C445 1.423(11) . ?
C253 H253 0.9300 . ?
C253 C314 1.364(9) . ?
C254 H254 0.9300 . ?
C254 C270 1.352(9) . ?
C257 C313 1.514(10) . ?
C257 C317 1.396(10) . ?
C258 C282 1.417(10) . ?
C258 C301 1.396(9) . ?
C259 C293 1.384(10) . ?
C260 C280 1.339(9) . ?
C263 H263 0.9300 . ?
C263 C269 1.376(10) . ?
C263 C448 1.406(10) . ?
C264 C422 1.542(10) . ?
C265 H265 0.9300 . ?
C265 C276 1.344(9) . ?
C267 C289 1.354(9) . ?
C267 C312 1.473(10) . ?
C269 C350 1.455(10) . ?
C270 H270 0.9300 . ?
C271 H271 0.9300 . ?
C272 H27D 0.9700 . ?
C272 H27E 0.9700 . ?
C272 C593 1.586(10) . ?
C273 C370 1.394(10) . ?
C275 C377 1.421(10) . ?
C275 C386 1.482(11) . ?
C277 C289 1.402(10) . ?
C277 C346 1.480(10) . ?
C280 H280 0.9300 . ?
C281 H281 0.9800 . ?
C281 C346 1.332(10) . ?
C281 C523 1.511(10) . ?
C282 C369 1.455(10) . ?
C284 C303 1.473(10) . ?
C284 C341 1.359(10) . ?
C285 H285 0.9300 . ?
C285 C402 1.431(10) . ?
C286 H286 0.9300 . ?
C286 C304 1.343(9) . ?
C286 C321 1.403(10) . ?
C287 C396 1.493(12) . ?
C287 C463 1.443(11) . ?
C288 H288 0.9300 . ?
C288 C385 1.311(10) . ?
C289 H289 0.9300 . ?
C290 C310 1.499(11) . ?
C290 C436 1.358(11) . ?
C291 H291 0.9300 . ?
C291 C338 1.344(10) . ?
C292 C331 1.409(10) . ?
C292 C399 1.394(10) . ?
C293 H293 0.9300 . ?
C294 C316 1.414(10) . ?
C294 C414 1.431(10) . ?
C296 C438 1.346(9) . ?
C298 H29D 0.9700 . ?
C298 H29E 0.9700 . ?
C298 C379 1.499(9) . ?
C300 H300 0.9300 . ?
C300 C314 1.339(9) . ?
C301 H301 0.9300 . ?
C302 H302 0.9300 . ?
C302 C318 1.379(9) . ?
C302 C408 1.375(10) . ?
C303 C450 1.334(10) . ?
C304 H304 0.9300 . ?
C305 H30A 0.9700 . ?
C305 H30B 0.9700 . ?
C305 C430 1.547(11) . ?
C307 C420 1.437(10) . ?
C308 C387 1.407(10) . ?
C309 H309 0.9300 . ?
C311 H311 0.9300 . ?
C311 C349 1.402(10) . ?
C312 C456 1.397(10) . ?
C314 H314 0.9300 . ?
C315 H31A 0.9700 . ?
C315 H31B 0.9700 . ?
C315 C393 1.513(10) . ?
C316 C375 1.465(10) . ?
C317 H317 0.9300 . ?
C317 C345 1.356(12) . ?
C319 C337 1.393(11) . ?
C320 C348 1.427(10) . ?
C320 C367 1.516(11) . ?
C323 C365 1.416(10) . ?
C324 H324 0.9300 . ?
C324 C340 1.363(9) . ?
C326 H326 0.9300 . ?
C326 C354 1.331(10) . ?
C327 H327 0.9300 . ?
C328 H32A 0.9700 . ?
C328 H32B 0.9700 . ?
C328 C452 1.510(9) . ?
C329 H329 0.9300 . ?
C329 C390 1.400(10) . ?
C329 C397 1.393(10) . ?
C330 H330 0.9300 . ?
C330 C349 1.350(10) . ?
C331 C410 1.406(10) . ?
C334 H334 0.9300 . ?
C335 C397 1.488(10) . ?
C336 H336 0.9300 . ?
C337 C361 1.401(11) . ?
C337 C457 1.445(12) . ?
C338 H338 0.9300 . ?
C339 H339 0.9300 . ?
C340 H340 0.9300 . ?
C341 H341 0.9300 . ?
C342 H342 0.9300 . ?
C342 C440 1.401(11) . ?
C344 C345 1.389(12) . ?
C344 C385 1.474(11) . ?
C346 H346 0.9800 . ?
C346 C512 1.553(11) . ?
C347 C451 1.376(10) . ?
C348 H348 0.9300 . ?
C348 C408 1.431(11) . ?
C349 H349 0.9300 . ?
C350 C357 1.439(11) . ?
C351 C362 1.540(12) . ?
C351 C446 1.381(11) . ?
C352 C365 1.411(11) . ?
C352 C463 1.428(12) . ?
C355 H35A 0.9700 . ?
C355 H35B 0.9700 . ?
C355 C513 1.463(11) . ?
C357 C411 1.421(11) . ?
C357 C465 1.403(12) . ?
C358 H35C 0.9600 . ?
C358 H35D 0.9600 . ?
C358 H35E 0.9600 . ?
C358 C593 1.465(11) . ?
C360 H360 0.9300 . ?
C360 C451 1.335(11) . ?
C361 H361 0.9300 . ?
C361 C412 1.369(11) . ?
C363 C380 1.353(10) . ?
C365 C476 1.388(11) . ?
C368 H36A 0.9700 . ?
C368 H36B 0.9700 . ?
C368 C502 1.539(10) . ?
C369 H369 0.9300 . ?
C369 C387 1.298(10) . ?
C370 H370 0.9300 . ?
C370 C442 1.366(11) . ?
C371 H371 0.9800 . ?
C371 C400 1.506(9) . ?
C371 C421 1.510(12) . ?
C371 C511 1.477(10) . ?
C372 H372 0.9300 . ?
C372 C402 1.352(10) . ?
C373 H37C 0.9700 . ?
C373 H37D 0.9700 . ?
C373 C557 1.644(14) . ?
C374 C398 1.426(11) . ?
C374 C401 1.450(11) . ?
C375 C460 1.398(11) . ?
C375 C462 1.382(11) . ?
C376 H376 0.9300 . ?
C376 C461 1.353(11) . ?
C377 H377 0.9300 . ?
C377 C409 1.338(10) . ?
C378 H37A 0.9700 . ?
C378 H37B 0.9700 . ?
C378 C514 1.504(11) . ?
C379 H379 0.9800 . ?
C379 C427 1.530(9) . ?
C379 C535 1.509(10) . ?
C380 H380 0.9300 . ?
C381 H381 0.9800 . ?
C381 C395 1.493(11) . ?
C381 C498 1.343(10) . ?
C381 C519 1.558(11) . ?
C384 H384 0.9300 . ?
C384 C461 1.347(11) . ?
C385 H385 0.9300 . ?
C387 H387 0.9300 . ?
C389 H389 0.9300 . ?
C389 C442 1.425(11) . ?
C390 C415 1.414(10) . ?
C392 H39D 0.9700 . ?
C392 H39E 0.9700 . ?
C392 C508 1.499(13) . ?
C393 H393 0.9800 . ?
C393 C546 1.482(12) . ?
C393 C558 1.516(12) . ?
C394 H394 0.9300 . ?
C394 C399 1.391(11) . ?
C394 C406 1.345(10) . ?
C395 C410 1.421(12) . ?
C395 C431 1.338(11) . ?
C397 C409 1.391(10) . ?
C398 C440 1.377(11) . ?
C398 C506 1.452(14) . ?
C399 H399 0.9300 . ?
C400 H40A 0.9700 . ?
C400 H40B 0.9700 . ?
C401 C530 1.368(12) . ?
C402 H402 0.9300 . ?
C406 H406 0.9300 . ?
C408 H408 0.9300 . ?
C410 H410 0.9300 . ?
C411 H411 0.9300 . ?
C411 C448 1.338(10) . ?
C413 C419 1.470(12) . ?
C414 H414 0.9300 . ?
C414 C467 1.413(11) . ?
C415 C416 1.488(11) . ?
C418 C443 1.376(14) . ?
C418 C542 1.382(14) . ?
C419 C429 1.376(12) . ?
C420 H420 0.9300 . ?
C420 C476 1.352(11) . ?
C421 H42A 0.9600 . ?
C421 H42B 0.9600 . ?
C421 H42C 0.9600 . ?
C422 H42D 0.9600 . ?
C422 H42E 0.9600 . ?
C422 H42F 0.9600 . ?
C423 H42K 0.9700 . ?
C423 H42L 0.9700 . ?
C423 C534 1.567(12) . ?
C424 C455 1.442(11) . ?
C425 H42G 0.9700 . ?
C425 H42H 0.9700 . ?
C425 C551 1.456(12) . ?
C426 C437 1.354(10) . ?
C426 C438 1.470(10) . ?
C426 C498 1.455(11) . ?
C427 H42M 0.9600 . ?
C427 H42N 0.9600 . ?
C427 H42O 0.9600 . ?
C429 H429 0.9300 . ?
C429 C457 1.374(13) . ?
C430 H430 0.9800 . ?
C430 C522 1.529(11) . ?
C430 C531 1.512(11) . ?
C431 C564 1.530(12) . ?
C432 H43A 0.9600 . ?
C432 H43B 0.9600 . ?
C432 H43C 0.9600 . ?
C433 H43D 0.9700 . ?
C433 H43E 0.9700 . ?
C433 C600 1.426(10) . ?
C435 H43F 0.9600 . ?
C435 H43G 0.9600 . ?
C435 H43H 0.9600 . ?
C435 C593 1.505(10) . ?
C436 H436 0.9300 . ?
C436 C496 1.378(12) . ?
C437 C491 1.530(10) . ?
C438 H438 0.9300 . ?
C439 C471 1.433(14) . ?
C441 H441 0.9300 . ?
C441 C460 1.394(11) . ?
C442 H442 0.9300 . ?
C443 C484 1.449(14) . ?
C445 H445 0.9300 . ?
C445 C450 1.403(11) . ?
C446 H446 0.9300 . ?
C446 C447 1.425(12) . ?
C447 H447 0.9300 . ?
C447 C456 1.275(11) . ?
C448 H448 0.9300 . ?
C450 H450 0.9300 . ?
C451 H451 0.9300 . ?
C452 H452 0.9800 . ?
C452 C556 1.546(15) . ?
C455 H455 0.9300 . ?
C455 C563 1.295(13) . ?
C456 H456 0.9300 . ?
C459 H45A 0.9700 . ?
C459 H45B 0.9700 . ?
C459 C545 1.525(13) . ?
C461 H461 0.9300 . ?
C462 H462 0.9300 . ?
C462 C467 1.359(11) . ?
C463 H463 0.9300 . ?
C464 C495 1.474(17) . ?
C465 C526 1.380(13) . ?
C466 H46C 0.9700 . ?
C466 H46D 0.9700 . ?
C466 C499 1.513(12) . ?
C467 H467 0.9300 . ?
C468 H46A 0.9700 . ?
C468 H46B 0.9700 . ?
C468 C517 1.538(12) . ?
C471 H471 0.9300 . ?
C471 C563 1.372(14) . ?
C472 H47D 0.9700 . ?
C472 H47E 0.9700 . ?
C472 C482 1.555(12) . ?
C476 H476 0.9300 . ?
C477 H47A 0.9600 . ?
C477 H47B 0.9600 . ?
C477 H47C 0.9600 . ?
C477 C514 1.552(12) . ?
C478 H47F 0.9700 . ?
C478 H47G 0.9700 . ?
C478 C507 1.594(12) . ?
C481 H48A 0.9700 . ?
C481 H48B 0.9700 . ?
C481 C498 1.529(11) . ?
C482 H482 0.9800 . ?
C482 C505 1.435(14) . ?
C484 C496 1.396(14) . ?
C484 C566 1.413(14) . ?
C485 C503 1.507(18) . ?
C485 C588 1.466(17) . ?
C487 H48C 0.9600 . ?
C487 H48D 0.9600 . ?
C487 H48E 0.9600 . ?
C490 H49A 0.9700 . ?
C490 H49B 0.9700 . ?
C490 C603 1.662(14) . ?
C491 H49C 0.9600 . ?
C491 H49D 0.9600 . ?
C491 H49E 0.9600 . ?
C494 H49F 0.9700 . ?
C494 H49G 0.9700 . ?
C494 C570 1.475(12) . ?
C495 C575 1.386(16) . ?
C498 H498 0.9800 . ?
C499 H499 0.9800 . ?
C499 C537 1.386(13) . ?
C500 C526 1.374(14) . ?
C500 C555 1.496(15) . ?
C502 H502 0.9800 . ?
C502 C525 1.571(13) . ?
C502 C562 1.545(12) . ?
C503 C515 1.354(15) . ?
C504 H50D 0.9700 . ?
C504 H50E 0.9700 . ?
C504 C539 1.363(18) . ?
C505 H50F 0.9600 . ?
C505 H50G 0.9600 . ?
C505 H50H 0.9600 . ?
C506 H506 0.9300 . ?
C506 C567 1.297(14) . ?
C507 H507 0.9800 . ?
C508 H508 0.9800 . ?
C508 C547 1.595(15) . ?
C510 H51F 0.9700 . ?
C510 H51G 0.9700 . ?
C510 C516 1.542(13) . ?
C511 H51A 0.9600 . ?
C511 H51B 0.9600 . ?
C511 H51C 0.9600 . ?
C512 H51D 0.9700 . ?
C512 H51E 0.9700 . ?
C512 C553 1.469(12) . ?
C513 H513 0.9800 . ?
C513 C549 1.281(12) . ?
C513 C583 1.509(13) . ?
C514 H514 0.9800 . ?
C514 C602 1.480(15) . ?
C515 H515 0.9300 . ?
C515 C581 1.48(3) . ?
C516 H516 0.9800 . ?
C516 C554 1.547(14) . ?
C516 C579 1.561(15) . ?
C517 H517 0.9800 . ?
C517 C550 1.493(14) . ?
C517 C590 1.477(15) . ?
C519 H51H 0.9700 . ?
C519 H51I 0.9700 . ?
C519 C574 1.457(13) . ?
C522 H52A 0.9600 . ?
C522 H52B 0.9600 . ?
C522 H52C 0.9600 . ?
C523 H52D 0.9700 . ?
C523 H52E 0.9700 . ?
C523 C565 1.441(12) . ?
C525 H52F 0.9600 . ?
C525 H52G 0.9600 . ?
C525 H52H 0.9600 . ?
C526 H526 0.9300 . ?
C527 H52I 0.9600 . ?
C527 H52J 0.9600 . ?
C527 H52K 0.9600 . ?
C530 H530 0.9300 . ?
C530 C567 1.379(14) . ?
C531 H53A 0.9600 . ?
C531 H53B 0.9600 . ?
C531 H53C 0.9600 . ?
C532 H53F 0.9700 . ?
C532 H53G 0.9700 . ?
C532 C577 1.638(19) . ?
C534 H534 0.9800 . ?
C534 C594 1.443(18) . ?
C535 H53H 0.9600 . ?
C535 H53I 0.9600 . ?
C535 H53J 0.9600 . ?
C537 H53K 0.9600 . ?
C537 H53L 0.9600 . ?
C537 H53M 0.9600 . ?
C538 H53D 0.9700 . ?
C538 H53E 0.9700 . ?
C539 H539 0.9800 . ?
C542 H542 0.9300 . ?
C544 H54D 0.9600 . ?
C544 H54E 0.9600 . ?
C544 H54F 0.9600 . ?
C544 C557 1.569(16) . ?
C545 H545 0.9800 . ?
C545 C599 1.577(15) . ?
C546 H54G 0.9600 . ?
C546 H54H 0.9600 . ?
C546 H54I 0.9600 . ?
C547 H54J 0.9602 . ?
C547 H54K 0.9602 . ?
C547 H54L 0.9601 . ?
C548 H54M 0.9700 . ?
C548 H54N 0.9700 . ?
C549 H54A 0.9600 . ?
C549 H54B 0.9600 . ?
C549 H54C 0.9600 . ?
C550 H55A 0.9600 . ?
C550 H55B 0.9600 . ?
C550 H55C 0.9600 . ?
C551 H551 0.9800 . ?
C553 H55D 0.9700 . ?
C553 H55E 0.9700 . ?
C553 C565 1.384(14) . ?
C554 H55I 0.9600 . ?
C554 H55J 0.9600 . ?
C554 H55K 0.9600 . ?
C556 H55F 0.9600 . ?
C556 H55G 0.9600 . ?
C556 H55H 0.9600 . ?
C557 H557 0.9800 . ?
C558 H55L 0.9600 . ?
C558 H55M 0.9600 . ?
C558 H55N 0.9600 . ?
C562 H56F 0.9600 . ?
C562 H56G 0.9600 . ?
C562 H56H 0.9600 . ?
C563 H563 0.9300 . ?
C564 H56I 0.9600 . ?
C564 H56J 0.9600 . ?
C564 H56K 0.9600 . ?
C565 H56A 0.9700 . ?
C565 H56B 0.9700 . ?
C566 H566 0.9300 . ?
C567 H567 0.9300 . ?
C568 H568 0.9800 . ?
C568 C573 1.450(19) . ?
C569 H56L 0.9600 . ?
C569 H56M 0.9600 . ?
C569 H56N 0.9600 . ?
C569 C570 1.515(15) . ?
C570 H570 0.9800 . ?
C573 H57A 0.9700 . ?
C573 H57B 0.9700 . ?
C574 H57C 0.9700 . ?
C574 H57D 0.9700 . ?
C575 H575 0.9300 . ?
C577 H577 0.9800 . ?
C579 H57E 0.9600 . ?
C579 H57F 0.9600 . ?
C579 H57G 0.9600 . ?
C581 H581 0.9300 . ?
C581 C584 1.29(4) . ?
C583 H58A 0.9600 . ?
C583 H58B 0.9600 . ?
C583 H58C 0.9600 . ?
C584 H584 0.9300 . ?
C584 C588 1.43(3) . ?
C590 H59A 0.9600 . ?
C590 H59B 0.9600 . ?
C590 H59C 0.9600 . ?
C593 H593 0.9800 . ?
C594 H59G 0.9600 . ?
C594 H59H 0.9600 . ?
C594 H59I 0.9600 . ?
C599 H59D 0.9600 . ?
C599 H59E 0.9600 . ?
C599 H59F 0.9600 . ?
C600 H600 0.9800 . ?
C602 H60A 0.9600 . ?
C602 H60B 0.9600 . ?
C602 H60C 0.9600 . ?
C603 H603 0.9800 . ?
S04 O139 1.507(5) . ?
S04 C405 1.734(7) . ?
S04 C473 1.729(7) . ?
C405 H40C 0.9600 . ?
C405 H40D 0.9600 . ?
C405 H40E 0.9600 . ?
C473 H47H 0.9600 . ?
C473 H47I 0.9600 . ?
C473 H47J 0.9600 . ?
S05 O219 1.519(5) . ?
S05 C475 1.767(7) . ?
S05 C497 1.765(8) . ?
C475 H47K 0.9600 . ?
C475 H47L 0.9600 . ?
C475 H47M 0.9600 . ?
C497 H49H 0.9600 . ?
C497 H49I 0.9600 . ?
C497 H49J 0.9600 . ?
S07 O283 1.537(7) . ?
S07 C391 1.788(7) . ?
S07 C576 1.715(10) . ?
O486 H48F 0.8502 . ?
O486 H48G 0.8506 . ?
C391 H39F 0.9600 . ?
C391 H39G 0.9600 . ?
C391 H39H 0.9600 . ?
C576 H57H 0.9600 . ?
C576 H57I 0.9600 . ?
C576 H57J 0.9600 . ?
S11 O469 1.429(8) . ?
S11 C536 1.722(10) . ?
S11 C560 1.657(10) . ?
C536 H53N 0.9600 . ?
C536 H53O 0.9600 . ?
C536 H53P 0.9600 . ?
C560 H56O 0.9760 . ?
C560 H56P 0.9757 . ?
C560 H56Q 0.9763 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 C222 C277 C289 -0.6(7) . . . . ?
S01 C222 C277 C346 -178.4(6) . . . . ?
S01 C267 C289 C277 0.6(8) . . . . ?
S01 C267 C312 N130 4.2(8) . . . . ?
S01 C267 C312 C456 -177.7(5) . . . . ?
S02 C207 C309 C212 0.7(7) . . . . ?
S02 C207 C318 N181 12.2(8) . . . . ?
S02 C207 C318 C302 -168.3(5) . . . . ?
S03 C296 C438 C426 -0.3(9) . . . . ?
S06 C331 C410 C395 0.3(7) . . . . ?
O10 C064 C065 C083 -174.5(5) . . . . ?
O10 C298 C379 C427 -63.8(8) . . . . ?
O10 C298 C379 C535 171.8(5) . . . . ?
O016 C045 C089 N131 12.6(8) . . . . ?
O016 C045 C089 C124 -167.5(5) . . . . ?
O017 C044 C083 N018 -159.8(5) . . . . ?
O017 C044 C083 C065 21.7(8) . . . . ?
O022 C132 C167 N230 175.5(5) . . . . ?
O022 C132 C167 C215 -7.0(9) . . . . ?
O022 C132 C334 C192 -175.8(5) . . . . ?
O022 C272 C593 C358 63.9(8) . . . . ?
O022 C272 C593 C435 -66.0(9) . . . . ?
O023 C124 C202 C102 179.2(5) . . . . ?
O023 C315 C393 C546 62.5(9) . . . . ?
O023 C315 C393 C558 -179.1(7) . . . . ?
O024 C168 C217 C112 -178.3(5) . . . . ?
O024 C373 C557 C20 -163.6(9) . . . . ?
O024 C373 C557 C544 73.7(9) . . . . ?
O031 C258 C282 C195 -176.3(6) . . . . ?
O031 C258 C282 C369 3.8(11) . . . . ?
O031 C258 C301 C113 177.5(6) . . . . ?
O031 C328 C452 C10 179.0(8) . . . . ?
O031 C328 C452 C556 64.8(10) . . . . ?
O039 C228 C233 C123 179.9(5) . . . . ?
O039 C228 C233 C186 -2.7(9) . . . . ?
O039 C228 C339 C227 179.0(6) . . . . ?
O039 C305 C430 C522 173.3(6) . . . . ?
O039 C305 C430 C531 -63.7(8) . . . . ?
O046 C260 C280 C114 179.7(6) . . . . ?
O046 C368 C502 C525 -55.0(8) . . . . ?
O046 C368 C502 C562 178.0(7) . . . . ?
O051 C074 C086 C092 -178.9(5) . . . . ?
O051 C074 C086 C330 4.2(10) . . . . ?
O051 C074 C137 C037 179.8(6) . . . . ?
O051 C433 C600 C6 167.0(10) . . . . ?
O051 C433 C600 C12 60.2(12) . . . . ?
O056 C146 C247 N178 164.7(5) . . . . ?
O056 C146 C247 C342 -13.0(9) . . . . ?
O057 C259 C293 C194 178.5(6) . . . . ?
O058 C196 C268 N032 -171.2(6) . . . . ?
O058 C196 C268 C234 11.2(9) . . . . ?
O061 C392 C508 C15 170.5(8) . . . . ?
O061 C392 C508 C547 -69.7(12) . . . . ?
O067 C223 C327 C211 179.1(6) . . . . ?
O067 C355 C513 C549 24(2) . . . . ?
O067 C355 C513 C583 -174.6(11) . . . . ?
O085 C425 C551 C2 172.2(8) . . . . ?
O085 C425 C551 C3 -65.4(13) . . . . ?
O094 C158 C234 C268 179.2(6) . . . . ?
O094 C490 C603 C11 178.7(12) . . . . ?
O094 C490 C603 C34 62.0(14) . . . . ?
O097 C127 C166 N075 -167.0(5) . . . . ?
O097 C127 C166 C265 15.0(8) . . . . ?
O099 N184 C119 C100 -131.4(6) . . . . ?
O099 N184 C119 C249 51.2(7) . . . . ?
O105 C187 C241 C025 179.6(5) . . . . ?
O105 C187 C273 C093 -176.8(5) . . . . ?
O105 C187 C273 C370 3.0(9) . . . . ?
O105 C423 C534 C1 63.1(11) . . . . ?
O105 C423 C534 C594 -164.2(10) . . . . ?
O106 C466 C499 C8 -177.1(7) . . . . ?
O106 C466 C499 C537 57.9(11) . . . . ?
O107 C154 C172 N076 179.6(7) . . . . ?
O107 C154 C172 C384 -2.8(11) . . . . ?
O128 N184 C119 C100 52.3(7) . . . . ?
O128 N184 C119 C249 -125.0(6) . . . . ?
O138 C378 C514 C477 -179.4(7) . . . . ?
O138 C378 C514 C602 57.1(12) . . . . ?
O141 C352 C365 C323 -176.8(6) . . . . ?
O141 C352 C365 C476 2.3(11) . . . . ?
O141 C352 C463 C287 175.3(7) . . . . ?
O141 C472 C482 C5 -169.1(8) . . . . ?
O141 C472 C482 C505 66.7(11) . . . . ?
O161 C284 C303 C199 -177.4(6) . . . . ?
O161 C284 C303 C450 0.7(11) . . . . ?
O161 C284 C341 C150 176.1(7) . . . . ?
O161 C468 C517 C550 -61.8(12) . . . . ?
O161 C468 C517 C590 62.6(12) . . . . ?
O174 C390 C415 N364 -179.8(7) . . . . ?
O174 C390 C415 C416 0.7(12) . . . . ?
O174 C459 C545 C17 -69.6(10) . . . . ?
O174 C459 C545 C599 178.5(10) . . . . ?
O180 C363 C380 C159 -177.0(7) . . . . ?
O180 C478 C507 C23 -64.9(13) . . . . ?
O180 C478 C507 C79 -163.8(11) . . . . ?
O220 N104 C210 C160 46.6(8) . . . . ?
O220 N104 C210 C285 -133.2(7) . . . . ?
O246 C510 C516 C554 167.6(10) . . . . ?
O246 C510 C516 C579 -66.5(10) . . . . ?
O262 C494 C570 C45 67.4(13) . . . . ?
O262 C494 C570 C569 -60.4(14) . . . . ?
O266 N104 C210 C160 -137.0(7) . . . . ?
O266 N104 C210 C285 43.2(8) . . . . ?
O278 C413 C419 N231 171.1(7) . . . . ?
O278 C413 C419 C429 -10.8(12) . . . . ?
O333 C532 C577 C24 69.6(18) . . . . ?
O333 C532 C577 C73 178.7(16) . . . . ?
O353 N356 C401 C374 137.4(8) . . . . ?
O353 N356 C401 C530 -45.2(11) . . . . ?
O382 C465 C526 C500 -175.4(10) . . . . ?
O382 C504 C539 C50 51.7(19) . . . . ?
O382 C504 C539 C62 171.4(13) . . . . ?
O403 C464 C495 N388 162.6(8) . . . . ?
O403 C464 C495 C575 -17.8(14) . . . . ?
O428 N444 C418 C443 153.3(8) . . . . ?
O428 N444 C418 C542 -29.8(12) . . . . ?
O449 N444 C418 C443 -31.4(12) . . . . ?
O449 N444 C418 C542 145.6(9) . . . . ?
O454 N356 C401 C374 -50.6(11) . . . . ?
O454 N356 C401 C530 126.8(10) . . . . ?
O589 C9 C575 C495 170(2) . . . . ?
O589 C9 C588 C485 178.5(12) . . . . ?
O589 C9 C588 C584 10(3) . . . . ?
O589 C22 C26 C27 -55(2) . . . . ?
O589 C22 C26 C29 -178.8(16) . . . . ?
N09 C043 C136 C336 175.2(5) . . . . ?
N12 C043 C136 C336 -1.7(9) . . . . ?
N12 C109 C213 C336 -3.9(9) . . . . ?
N015 C037 C091 O013 -168.3(5) . . . . ?
N015 C037 C091 N019 13.0(7) . . . . ?
N015 C037 C137 C074 -3.0(9) . . . . ?
N015 C092 C134 N070 3.8(8) . . . . ?
N015 C092 C134 C311 -179.0(6) . . . . ?
N018 C100 C119 N184 9.7(8) . . . . ?
N018 C100 C119 C249 -173.1(5) . . . . ?
N019 C080 C111 C242 177.5(5) . . . . ?
N020 N063 C045 O016 -1.8(8) . . . . ?
N020 N063 C045 C089 177.4(5) . . . . ?
N020 C154 C172 N076 4.5(9) . . . . ?
N020 C154 C172 C384 -177.9(7) . . . . ?
N021 C033 C135 C242 -0.5(8) . . . . ?
N021 C080 C111 C242 -1.6(8) . . . . ?
N026 C109 C213 C336 176.0(5) . . . . ?
N027 C114 C170 O053 172.5(6) . . . . ?
N027 C114 C170 N081 -6.8(8) . . . . ?
N027 C114 C280 C260 0.5(9) . . . . ?
N027 C117 C206 C260 1.6(9) . . . . ?
N027 C117 C206 C304 -179.5(6) . . . . ?
N029 C103 C248 C360 -179.9(6) . . . . ?
N029 C103 C248 C363 1.5(10) . . . . ?
N029 C159 C165 O066 -176.6(6) . . . . ?
N029 C159 C165 N026 5.7(8) . . . . ?
N029 C159 C380 C363 -1.5(10) . . . . ?
N030 C209 C344 C345 177.4(6) . . . . ?
N030 C209 C344 C385 1.4(10) . . . . ?
N030 C240 C288 C385 -2.0(11) . . . . ?
N032 C079 C101 C158 -0.1(9) . . . . ?
N032 C079 C101 C291 -179.4(6) . . . . ?
N034 C025 C028 O014 -168.9(5) . . . . ?
N034 C025 C028 N09 11.3(7) . . . . ?
N034 C025 C241 C187 -3.5(8) . . . . ?
N034 C093 C115 N122 7.1(8) . . . . ?
N034 C093 C115 C389 -176.1(6) . . . . ?
N034 C093 C273 C187 -2.9(9) . . . . ?
N034 C093 C273 C370 177.4(6) . . . . ?
N035 C084 C203 C271 176.3(5) . . . . ?
N035 C127 C166 N075 16.5(8) . . . . ?
N035 C127 C166 C265 -161.5(5) . . . . ?
N036 C112 C152 O082 -171.2(6) . . . . ?
N036 C112 C152 N098 10.1(7) . . . . ?
N036 C112 C217 C168 -1.8(9) . . . . ?
N040 C221 C253 C314 -0.8(9) . . . . ?
N040 C224 C300 C314 -1.1(10) . . . . ?
N041 C079 C101 C158 179.0(6) . . . . ?
N041 C079 C101 C291 -0.3(9) . . . . ?
N041 C229 C338 C291 -1.8(10) . . . . ?
N042 C197 C261 O255 -162.0(6) . . . . ?
N042 C197 C261 N122 17.6(8) . . . . ?
N042 C197 C326 C354 -3.4(10) . . . . ?
N047 C123 C233 C186 -176.4(6) . . . . ?
N047 C123 C233 C228 1.0(9) . . . . ?
N047 C227 C339 C228 1.2(10) . . . . ?
N047 C227 C383 O179 -172.2(6) . . . . ?
N047 C227 C383 N204 7.7(8) . . . . ?
N048 C103 C248 C360 -2.0(10) . . . . ?
N048 C103 C248 C363 179.4(7) . . . . ?
N048 C347 C451 C360 0.8(12) . . . . ?
N050 C073 C084 N035 4.7(8) . . . . ?
N050 C073 C084 C203 -178.9(5) . . . . ?
N050 C073 C188 C208 179.3(5) . . . . ?
N050 C073 C188 C223 -3.5(9) . . . . ?
N050 C211 C218 O143 -166.6(7) . . . . ?
N050 C211 C218 N070 12.1(10) . . . . ?
N050 C211 C327 C223 0.1(11) . . . . ?
N052 C033 C135 C242 179.2(5) . . . . ?
N052 C196 C268 N032 9.6(8) . . . . ?
N052 C196 C268 C234 -168.0(5) . . . . ?
N055 C164 C183 C306 0.0(10) . . . . ?
N055 C164 C332 O095 173.4(6) . . . . ?
N055 C164 C332 N153 -4.1(9) . . . . ?
N055 C205 C251 C306 4.6(9) . . . . ?
N055 C205 C251 C324 -178.9(6) . . . . ?
N059 C150 C182 O078 178.4(6) . . . . ?
N059 C150 C182 N155 -0.3(8) . . . . ?
N059 C150 C341 C284 0.1(11) . . . . ?
N059 C199 C303 C284 0.9(10) . . . . ?
N059 C199 C303 C450 -177.3(7) . . . . ?
N060 C146 C247 N178 -14.0(8) . . . . ?
N060 C146 C247 C342 168.3(5) . . . . ?
N060 C149 C191 C340 -173.6(5) . . . . ?
N060 C149 C205 N055 -6.2(8) . . . . ?
N060 C149 C205 C251 172.9(5) . . . . ?
N062 C126 C192 C259 -2.3(9) . . . . ?
N062 C126 C192 C334 -178.2(5) . . . . ?
N062 C194 C256 O156 -165.2(8) . . . . ?
N062 C194 C256 N088 14.2(9) . . . . ?
N062 C194 C293 C259 -0.7(10) . . . . ?
N063 N020 C154 O107 3.5(10) . . . . ?
N063 N020 C154 C172 178.6(5) . . . . ?
N063 C045 C089 N131 -166.6(5) . . . . ?
N063 C045 C089 C124 13.4(8) . . . . ?
N068 C044 C083 N018 22.5(7) . . . . ?
N068 C044 C083 C065 -155.9(5) . . . . ?
N068 C133 C145 C254 177.8(5) . . . . ?
N068 C133 C148 N042 2.4(7) . . . . ?
N068 C133 C148 C087 -175.5(5) . . . . ?
N070 C134 C311 C349 176.5(6) . . . . ?
N071 C117 C206 C260 179.8(5) . . . . ?
N071 C117 C206 C304 -1.2(8) . . . . ?
N075 C160 C169 C276 -5.0(9) . . . . ?
N075 C160 C169 C372 177.1(6) . . . . ?
N075 C160 C210 N104 6.5(9) . . . . ?
N075 C160 C210 C285 -173.7(6) . . . . ?
N075 C166 C265 C276 -5.1(9) . . . . ?
N076 C163 C296 S03 -2.3(9) . . . . ?
N076 C163 C296 C438 173.1(8) . . . . ?
N076 C163 C376 C461 1.0(13) . . . . ?
N076 C172 C384 C461 -1.7(13) . . . . ?
N077 C209 C344 C345 -2.9(11) . . . . ?
N077 C209 C344 C385 -178.9(6) . . . . ?
N077 C257 C313 O147 -174.4(6) . . . . ?
N077 C257 C313 N116 4.7(9) . . . . ?
N077 C257 C317 C345 -2.3(12) . . . . ?
N081 C221 C253 C314 -179.5(6) . . . . ?
N088 C252 C445 C450 177.3(6) . . . . ?
N098 C240 C288 C385 177.7(6) . . . . ?
N104 C210 C285 C402 175.8(6) . . . . ?
N110 N198 C362 O243 -1.9(9) . . . . ?
N110 N198 C362 C351 -178.7(5) . . . . ?
N116 C347 C451 C360 -179.5(8) . . . . ?
N118 C199 C303 C284 178.2(6) . . . . ?
N118 C199 C303 C450 0.0(11) . . . . ?
N118 C252 C445 C450 2.0(11) . . . . ?
N122 C115 C389 C442 174.3(6) . . . . ?
N125 C224 C300 C314 -177.9(6) . . . . ?
N129 C090 C200 C186 -177.9(5) . . . . ?
N130 C312 C456 C447 -0.8(11) . . . . ?
N130 C351 C362 O243 175.1(6) . . . . ?
N130 C351 C362 N198 -8.2(8) . . . . ?
N130 C351 C446 C447 -0.3(11) . . . . ?
N131 C089 C124 O023 -179.9(5) . . . . ?
N131 C089 C124 C202 -0.2(8) . . . . ?
N140 N173 C416 O417 1.4(11) . . . . ?
N140 N173 C416 C415 -176.5(6) . . . . ?
N142 C113 C225 O069 177.7(7) . . . . ?
N142 C113 C225 N129 -4.5(9) . . . . ?
N142 C113 C301 C258 -3.2(11) . . . . ?
N142 C195 C282 C258 -0.1(11) . . . . ?
N142 C195 C282 C369 179.8(7) . . . . ?
N144 C269 C350 N343 -10.9(10) . . . . ?
N144 C269 C350 C357 168.8(6) . . . . ?
N151 N245 C297 O096 0.7(11) . . . . ?
N151 N245 C297 C237 -175.1(6) . . . . ?
N153 C294 C316 N171 -3.7(9) . . . . ?
N153 C294 C316 C375 173.4(6) . . . . ?
N153 C294 C414 C467 -173.9(7) . . . . ?
N155 C229 C338 C291 177.6(7) . . . . ?
N162 C177 C274 O190 174.1(7) . . . . ?
N162 C177 C274 N151 -6.2(9) . . . . ?
N162 C177 C406 C394 0.8(11) . . . . ?
N162 C292 C331 S06 2.9(8) . . . . ?
N162 C292 C331 C410 179.1(7) . . . . ?
N162 C292 C399 C394 -0.1(11) . . . . ?
N171 C214 C322 O157 175.6(6) . . . . ?
N171 C214 C322 N125 -3.9(10) . . . . ?
N171 C214 C441 C460 -0.9(12) . . . . ?
N171 C316 C375 C460 -0.2(10) . . . . ?
N171 C316 C375 C462 -179.8(7) . . . . ?
N173 N140 C367 O232 -1.0(11) . . . . ?
N173 N140 C367 C320 -179.7(5) . . . . ?
N175 C090 C200 C186 -2.2(9) . . . . ?
N175 C123 C233 C186 1.5(9) . . . . ?
N175 C123 C233 C228 179.0(5) . . . . ?
N176 C307 C420 C476 -0.5(11) . . . . ?
N176 C323 C365 C352 178.0(7) . . . . ?
N176 C323 C365 C476 -1.2(10) . . . . ?
N178 C247 C342 C440 6.6(10) . . . . ?
N178 C374 C398 C440 6.7(11) . . . . ?
N178 C374 C398 C506 -174.5(7) . . . . ?
N178 C374 C401 N356 -9.8(10) . . . . ?
N178 C374 C401 C530 172.9(7) . . . . ?
N181 C320 C348 C408 3.4(10) . . . . ?
N181 C320 C367 O232 166.4(7) . . . . ?
N181 C320 C367 N140 -14.9(9) . . . . ?
N184 C119 C249 C216 175.2(5) . . . . ?
N189 C287 C396 O359 -177.8(8) . . . . ?
N189 C287 C396 N121 -4.8(11) . . . . ?
N189 C287 C463 C352 3.4(11) . . . . ?
N189 C323 C365 C352 0.0(11) . . . . ?
N189 C323 C365 C476 -179.2(7) . . . . ?
N198 N110 C215 O108 -0.4(8) . . . . ?
N198 N110 C215 C167 -179.6(5) . . . . ?
N204 C424 C455 C563 -177.3(8) . . . . ?
N230 C126 C192 C259 174.4(6) . . . . ?
N230 C126 C192 C334 -1.5(9) . . . . ?
N230 C167 C215 O108 9.3(8) . . . . ?
N230 C167 C215 N110 -171.6(5) . . . . ?
N231 C319 C337 C361 -179.7(7) . . . . ?
N231 C319 C337 C457 -2.3(11) . . . . ?
N231 C419 C429 C457 -1.0(14) . . . . ?
N235 C195 C282 C258 178.5(7) . . . . ?
N235 C195 C282 C369 -1.6(11) . . . . ?
N235 C308 C387 C369 -1.8(13) . . . . ?
N236 C307 C420 C476 179.8(7) . . . . ?
N236 C413 C419 N231 -8.7(10) . . . . ?
N236 C413 C419 C429 169.3(7) . . . . ?
N238 C424 C455 C563 0.9(11) . . . . ?
N238 C439 C471 C563 2.4(13) . . . . ?
N239 C290 C310 O072 171.5(6) . . . . ?
N239 C290 C310 N144 -8.6(9) . . . . ?
N239 C290 C436 C496 2.4(12) . . . . ?
N239 C443 C484 C496 3.7(12) . . . . ?
N239 C443 C484 C566 -174.9(7) . . . . ?
N245 N151 C274 O190 4.1(11) . . . . ?
N245 N151 C274 C177 -175.6(6) . . . . ?
N250 C275 C377 C409 0.2(11) . . . . ?
N250 C275 C386 O244 178.0(8) . . . . ?
N250 C275 C386 N279 0.0(10) . . . . ?
N250 C335 C397 C329 178.9(7) . . . . ?
N250 C335 C397 C409 -0.2(11) . . . . ?
N279 C308 C387 C369 175.1(8) . . . . ?
N295 C237 C297 O096 -0.8(10) . . . . ?
N295 C237 C297 N245 175.0(6) . . . . ?
N295 C237 C412 O246 -179.7(7) . . . . ?
N295 C237 C412 C361 1.5(11) . . . . ?
N295 C319 C337 C361 1.8(11) . . . . ?
N295 C319 C337 C457 179.3(7) . . . . ?
N299 C439 C471 C563 179.4(8) . . . . ?
N299 C464 C495 N388 -15.8(14) . . . . ?
N299 C464 C495 C575 163.7(8) . . . . ?
N343 C350 C357 C411 -173.4(8) . . . . ?
N343 C350 C357 C465 5.3(12) . . . . ?
N343 C500 C526 C465 1.1(17) . . . . ?
N343 C500 C555 O488 173.6(11) . . . . ?
N343 C500 C555 N404 -7.3(15) . . . . ?
N356 C401 C530 C567 -174.2(8) . . . . ?
N364 C335 C397 C329 0.7(10) . . . . ?
N364 C335 C397 C409 -178.4(7) . . . . ?
N364 C415 C416 O417 -7.7(13) . . . . ?
N364 C415 C416 N173 170.1(7) . . . . ?
N388 C485 C503 N404 -8.0(14) . . . . ?
N388 C485 C503 C515 177.0(9) . . . . ?
N388 C485 C588 C9 13.1(19) . . . . ?
N388 C485 C588 C584 -175.6(9) . . . . ?
N388 C495 C575 C9 -2(3) . . . . ?
N404 C503 C515 C581 -172.1(13) . . . . ?
N444 C418 C443 N239 -8.5(12) . . . . ?
N444 C418 C443 C484 174.0(7) . . . . ?
N444 C418 C542 C16 -176.9(11) . . . . ?
C9 O589 C22 C26 -167.6(19) . . . . ?
C14 C25 C548 O366 -72.5(14) . . . . ?
C22 O589 C9 C575 7(4) . . . . ?
C22 O589 C9 C588 169.5(17) . . . . ?
C025 N034 C093 C115 -179.3(5) . . . . ?
C025 N034 C093 C273 -0.1(8) . . . . ?
C028 N09 C043 N12 -178.1(5) . . . . ?
C028 N09 C043 C136 4.7(9) . . . . ?
C028 C025 C241 C187 179.0(5) . . . . ?
C033 N021 C080 N019 -177.2(4) . . . . ?
C033 N021 C080 C111 2.0(8) . . . . ?
C033 N052 C196 O058 0.4(10) . . . . ?
C033 N052 C196 C268 179.5(5) . . . . ?
C033 C135 C242 C111 0.9(8) . . . . ?
C037 N015 C092 C086 -1.1(8) . . . . ?
C037 N015 C092 C134 -179.2(5) . . . . ?
C39 C7 C538 O453 177.6(13) . . . . ?
C42 C481 C498 C381 -6.1(18) . . . . ?
C42 C481 C498 C426 174.7(14) . . . . ?
C043 N09 C028 O014 5.3(9) . . . . ?
C043 N09 C028 C025 -175.0(5) . . . . ?
C043 N12 C109 N026 -177.4(4) . . . . ?
C043 N12 C109 C213 2.5(8) . . . . ?
C043 C136 C336 C213 0.1(9) . . . . ?
C044 N068 C133 C145 9.0(9) . . . . ?
C044 N068 C133 C148 -172.9(5) . . . . ?
C44 C568 C573 O434 48.1(19) . . . . ?
C045 C089 C124 O023 0.2(8) . . . . ?
C045 C089 C124 C202 179.9(5) . . . . ?
C054 C064 C065 C083 3.5(8) . . . . ?
C054 C100 C119 N184 -174.5(5) . . . . ?
C054 C100 C119 C249 2.7(8) . . . . ?
C054 C193 C216 C249 3.0(10) . . . . ?
C56 C568 C573 O434 175.8(13) . . . . ?
C064 O10 C298 C379 168.2(5) . . . . ?
C064 C054 C100 N018 -6.3(8) . . . . ?
C064 C054 C100 C119 177.9(5) . . . . ?
C064 C054 C193 C216 179.4(6) . . . . ?
C064 C065 C083 N018 -4.1(8) . . . . ?
C064 C065 C083 C044 174.1(5) . . . . ?
C073 N050 C211 C218 -178.0(6) . . . . ?
C073 N050 C211 C327 -3.8(10) . . . . ?
C073 C084 C203 C271 0.1(8) . . . . ?
C073 C188 C208 C271 -1.0(9) . . . . ?
C073 C188 C223 O067 -177.7(5) . . . . ?
C073 C188 C223 C327 -0.3(10) . . . . ?
C074 O051 C433 C600 -156.3(9) . . . . ?
C074 C086 C092 N015 0.4(9) . . . . ?
C074 C086 C092 C134 178.5(5) . . . . ?
C074 C086 C330 C349 -179.6(7) . . . . ?
C78 C25 C548 O366 172.8(14) . . . . ?
C079 N032 C268 C196 -179.0(5) . . . . ?
C079 N032 C268 C234 -1.6(9) . . . . ?
C079 N041 C229 N155 -178.4(5) . . . . ?
C079 N041 C229 C338 1.1(9) . . . . ?
C079 C101 C158 O094 -179.5(5) . . . . ?
C079 C101 C158 C234 -1.0(9) . . . . ?
C079 C101 C291 C338 -0.5(10) . . . . ?
C080 N019 C091 O013 4.7(9) . . . . ?
C080 N019 C091 C037 -176.6(5) . . . . ?
C080 N021 C033 N052 179.3(4) . . . . ?
C080 N021 C033 C135 -0.9(8) . . . . ?
C080 C111 C242 C135 0.0(8) . . . . ?
C083 N018 C100 C054 5.9(7) . . . . ?
C083 N018 C100 C119 -178.5(5) . . . . ?
C084 N035 C127 O097 1.8(10) . . . . ?
C084 N035 C127 C166 178.1(5) . . . . ?
C084 C073 C188 C208 0.7(8) . . . . ?
C084 C073 C188 C223 177.8(6) . . . . ?
C084 C203 C271 C208 -0.4(8) . . . . ?
C086 C074 C137 C037 2.1(9) . . . . ?
C086 C092 C134 N070 -174.4(5) . . . . ?
C086 C092 C134 C311 2.8(9) . . . . ?
C086 C330 C349 C311 -1.0(12) . . . . ?
C089 N131 C120 N036 175.6(5) . . . . ?
C089 N131 C120 C102 -3.2(8) . . . . ?
C089 C124 C202 C102 -0.5(9) . . . . ?
C090 N129 C225 O069 2.0(11) . . . . ?
C090 N129 C225 C113 -175.8(6) . . . . ?
C090 N175 C123 N047 175.7(5) . . . . ?
C090 N175 C123 C233 -2.4(8) . . . . ?
C091 N019 C080 N021 179.9(5) . . . . ?
C091 N019 C080 C111 0.7(9) . . . . ?
C091 C037 C137 C074 177.9(6) . . . . ?
C092 N015 C037 C091 -178.5(5) . . . . ?
C092 N015 C037 C137 2.4(8) . . . . ?
C092 C086 C330 C349 3.6(10) . . . . ?
C092 C134 C311 C349 -0.3(10) . . . . ?
C093 N034 C025 C028 -179.1(5) . . . . ?
C093 N034 C025 C241 3.3(8) . . . . ?
C093 C115 C389 C442 -2.0(9) . . . . ?
C093 C273 C370 C442 -0.5(10) . . . . ?
C100 N018 C083 C044 -178.8(4) . . . . ?
C100 N018 C083 C065 -0.6(8) . . . . ?
C100 C054 C064 O10 179.6(4) . . . . ?
C100 C054 C064 C065 1.3(8) . . . . ?
C100 C054 C193 C216 -2.3(9) . . . . ?
C100 C119 C249 C216 -2.1(8) . . . . ?
C101 C158 C234 C268 0.9(9) . . . . ?
C101 C291 C338 C229 1.4(11) . . . . ?
C102 C168 C217 C112 1.5(8) . . . . ?
C103 N029 C159 C165 -179.9(5) . . . . ?
C103 N029 C159 C380 0.0(9) . . . . ?
C103 N048 C347 N116 179.0(5) . . . . ?
C103 N048 C347 C451 -1.3(9) . . . . ?
C103 C248 C360 C451 1.4(12) . . . . ?
C103 C248 C363 O180 176.9(6) . . . . ?
C103 C248 C363 C380 -3.1(11) . . . . ?
C109 N12 C043 N09 -176.8(5) . . . . ?
C109 N12 C043 C136 0.4(8) . . . . ?
C109 N026 C165 O066 -0.4(10) . . . . ?
C109 N026 C165 C159 177.2(5) . . . . ?
C109 C213 C336 C136 2.4(9) . . . . ?
C112 N036 C120 N131 -178.3(5) . . . . ?
C112 N036 C120 C102 0.4(8) . . . . ?
C113 N142 C195 N235 178.6(6) . . . . ?
C113 N142 C195 C282 -2.7(11) . . . . ?
C114 N027 C117 N071 -179.6(5) . . . . ?
C114 N027 C117 C206 -1.3(9) . . . . ?
C115 N122 C261 O255 2.0(11) . . . . ?
C115 N122 C261 C197 -177.7(6) . . . . ?
C115 C093 C273 C187 176.3(6) . . . . ?
C115 C093 C273 C370 -3.4(9) . . . . ?
C115 C389 C442 C370 -2.0(11) . . . . ?
C117 N027 C114 C170 177.9(5) . . . . ?
C117 N027 C114 C280 0.2(8) . . . . ?
C117 N071 C321 N121 -177.0(5) . . . . ?
C117 N071 C321 C286 3.6(10) . . . . ?
C117 C206 C260 O046 179.3(5) . . . . ?
C117 C206 C260 C280 -0.8(8) . . . . ?
C117 C206 C304 C286 2.1(9) . . . . ?
C120 N036 C112 C152 176.9(4) . . . . ?
C120 N036 C112 C217 0.9(8) . . . . ?
C120 N131 C089 C045 -178.0(5) . . . . ?
C120 N131 C089 C124 2.0(8) . . . . ?
C120 C102 C168 O024 179.4(5) . . . . ?
C120 C102 C168 C217 -0.5(8) . . . . ?
C120 C102 C202 C124 -0.7(9) . . . . ?
C123 N047 C227 C339 -1.8(9) . . . . ?
C123 N047 C227 C383 178.0(5) . . . . ?
C123 N175 C090 N129 178.9(5) . . . . ?
C123 N175 C090 C200 2.9(9) . . . . ?
C124 O023 C315 C393 -167.0(6) . . . . ?
C126 N062 C194 C256 -179.0(6) . . . . ?
C126 N062 C194 C293 1.1(10) . . . . ?
C126 N230 C167 C132 1.9(9) . . . . ?
C126 N230 C167 C215 -175.9(5) . . . . ?
C126 C192 C259 O057 -177.1(5) . . . . ?
C126 C192 C259 C293 2.8(10) . . . . ?
C126 C192 C334 C132 -0.8(9) . . . . ?
C127 N035 C084 C073 -173.3(5) . . . . ?
C127 N035 C084 C203 10.4(8) . . . . ?
C127 C166 C265 C276 172.7(5) . . . . ?
C132 O022 C272 C593 178.9(6) . . . . ?
C132 C167 C215 O108 -168.1(6) . . . . ?
C132 C167 C215 N110 11.0(9) . . . . ?
C133 N068 C044 O017 -1.1(9) . . . . ?
C133 N068 C044 C083 176.5(5) . . . . ?
C133 C145 C254 C270 -1.5(9) . . . . ?
C134 N070 C218 O143 2.0(12) . . . . ?
C134 N070 C218 C211 -176.7(6) . . . . ?
C134 C311 C349 C330 -0.7(11) . . . . ?
C137 C037 C091 O013 10.9(8) . . . . ?
C137 C037 C091 N019 -167.8(5) . . . . ?
C137 C074 C086 C092 -0.9(9) . . . . ?
C137 C074 C086 C330 -177.8(6) . . . . ?
C145 C133 C148 N042 -179.4(5) . . . . ?
C145 C133 C148 C087 2.7(8) . . . . ?
C145 C254 C270 C087 0.7(10) . . . . ?
C146 N060 C149 C191 -5.2(10) . . . . ?
C146 N060 C149 C205 177.6(5) . . . . ?
C146 C247 C342 C440 -175.9(6) . . . . ?
C148 N042 C197 C261 -178.5(5) . . . . ?
C148 N042 C197 C326 -1.8(8) . . . . ?
C148 C087 C270 C254 1.7(9) . . . . ?
C148 C087 C354 O106 178.1(5) . . . . ?
C148 C087 C354 C326 -3.5(9) . . . . ?
C148 C133 C145 C254 -0.2(8) . . . . ?
C149 N060 C146 O056 -8.6(9) . . . . ?
C149 N060 C146 C247 170.1(5) . . . . ?
C149 C191 C340 C324 0.2(9) . . . . ?
C149 C205 C251 C306 -174.4(5) . . . . ?
C149 C205 C251 C324 2.0(9) . . . . ?
C150 N059 C199 N118 -177.4(5) . . . . ?
C150 N059 C199 C303 0.2(10) . . . . ?
C152 N098 C240 N030 -163.7(6) . . . . ?
C152 N098 C240 C288 16.6(10) . . . . ?
C152 C112 C217 C168 -177.9(5) . . . . ?
C154 N020 N063 C045 178.8(5) . . . . ?
C154 C172 C384 C461 -179.1(8) . . . . ?
C158 O094 C490 C603 171.5(8) . . . . ?
C158 C101 C291 C338 -179.8(7) . . . . ?
C158 C234 C268 N032 0.4(10) . . . . ?
C158 C234 C268 C196 177.7(6) . . . . ?
C159 N029 C103 N048 -178.1(5) . . . . ?
C159 N029 C103 C248 -0.1(9) . . . . ?
C160 N075 C166 C127 -177.7(5) . . . . ?
C160 N075 C166 C265 0.1(9) . . . . ?
C160 C169 C276 O085 179.8(5) . . . . ?
C160 C169 C276 C265 -0.2(9) . . . . ?
C160 C169 C372 C402 -2.9(11) . . . . ?
C160 C210 C285 C402 -3.9(10) . . . . ?
C163 N076 C172 C154 177.3(6) . . . . ?
C163 N076 C172 C384 -0.3(11) . . . . ?
C163 C296 C438 C426 -176.0(7) . . . . ?
C163 C376 C461 C384 -3.0(15) . . . . ?
C164 N055 C205 C149 176.4(5) . . . . ?
C164 N055 C205 C251 -2.6(9) . . . . ?
C164 C183 C306 O061 -176.5(6) . . . . ?
C164 C183 C306 C251 2.2(9) . . . . ?
C165 N026 C109 N12 -158.1(6) . . . . ?
C165 N026 C109 C213 22.0(9) . . . . ?
C165 C159 C380 C363 178.4(6) . . . . ?
C166 N075 C160 C169 5.0(8) . . . . ?
C166 N075 C160 C210 -176.7(5) . . . . ?
C166 C265 C276 O085 -175.3(6) . . . . ?
C166 C265 C276 C169 4.8(9) . . . . ?
C167 N230 C126 N062 177.6(5) . . . . ?
C167 N230 C126 C192 0.9(9) . . . . ?
C167 C132 C334 C192 3.8(10) . . . . ?
C168 O024 C373 C557 179.3(7) . . . . ?
C168 C102 C120 N036 -0.5(8) . . . . ?
C168 C102 C120 N131 178.1(5) . . . . ?
C168 C102 C202 C124 -176.0(5) . . . . ?
C169 C160 C210 N104 -175.0(6) . . . . ?
C169 C160 C210 C285 4.8(9) . . . . ?
C169 C372 C402 C285 3.9(12) . . . . ?
C170 N081 C221 N040 156.3(6) . . . . ?
C170 N081 C221 C253 -24.9(10) . . . . ?
C170 C114 C280 C260 -177.2(6) . . . . ?
C172 N076 C163 C296 -178.3(6) . . . . ?
C172 N076 C163 C376 0.6(11) . . . . ?
C172 C384 C461 C376 3.3(15) . . . . ?
C177 N162 C292 C331 -177.7(6) . . . . ?
C177 N162 C292 C399 -0.2(10) . . . . ?
C182 N155 C229 N041 -173.8(6) . . . . ?
C182 N155 C229 C338 6.7(11) . . . . ?
C182 C150 C341 C284 -179.4(6) . . . . ?
C183 C164 C332 O095 -5.9(9) . . . . ?
C183 C164 C332 N153 176.6(6) . . . . ?
C187 O105 C423 C534 -172.8(6) . . . . ?
C187 C273 C370 C442 179.8(7) . . . . ?
C188 C073 C084 N035 -176.6(5) . . . . ?
C188 C073 C084 C203 -0.2(8) . . . . ?
C188 C208 C271 C203 0.9(9) . . . . ?
C188 C223 C327 C211 2.0(11) . . . . ?
C190 C7 C538 O453 -42.6(19) . . . . ?
C191 C149 C205 N055 176.4(5) . . . . ?
C191 C149 C205 C251 -4.5(8) . . . . ?
C192 C259 C293 C194 -1.4(10) . . . . ?
C193 C054 C064 O10 -2.2(8) . . . . ?
C193 C054 C064 C065 179.6(5) . . . . ?
C193 C054 C100 N018 175.3(5) . . . . ?
C193 C054 C100 C119 -0.4(8) . . . . ?
C193 C216 C249 C119 -0.7(9) . . . . ?
C194 N062 C126 N230 -176.4(6) . . . . ?
C194 N062 C126 C192 0.4(9) . . . . ?
C195 N142 C113 C225 -176.9(6) . . . . ?
C195 N142 C113 C301 4.5(11) . . . . ?
C195 N235 C308 N279 -178.2(7) . . . . ?
C195 N235 C308 C387 -1.0(12) . . . . ?
C195 C282 C369 C387 -1.3(11) . . . . ?
C196 N052 C033 N021 -164.9(6) . . . . ?
C196 N052 C033 C135 15.3(9) . . . . ?
C197 N042 C148 C087 4.4(8) . . . . ?
C197 N042 C148 C133 -173.5(5) . . . . ?
C197 C326 C354 O106 -175.7(6) . . . . ?
C197 C326 C354 C087 6.0(10) . . . . ?
C199 N059 C150 C182 178.8(6) . . . . ?
C199 N059 C150 C341 -0.8(10) . . . . ?
C199 N118 C252 N088 -178.3(5) . . . . ?
C199 N118 C252 C445 -2.7(10) . . . . ?
C199 C303 C450 C445 -0.7(11) . . . . ?
C200 C186 C233 C123 -0.9(9) . . . . ?
C200 C186 C233 C228 -178.2(6) . . . . ?
C202 C102 C120 N036 -176.2(5) . . . . ?
C202 C102 C120 N131 2.5(8) . . . . ?
C202 C102 C168 O024 -5.1(8) . . . . ?
C202 C102 C168 C217 175.0(5) . . . . ?
C205 N055 C164 C183 0.1(9) . . . . ?
C205 N055 C164 C332 -179.2(5) . . . . ?
C205 C149 C191 C340 3.5(9) . . . . ?
C205 C251 C306 O061 174.6(5) . . . . ?
C205 C251 C306 C183 -4.3(8) . . . . ?
C205 C251 C324 C340 1.5(9) . . . . ?
C206 C260 C280 C114 -0.1(9) . . . . ?
C207 S02 C264 C212 -0.2(6) . . . . ?
C207 S02 C264 C422 177.7(6) . . . . ?
C208 C188 C223 O067 -0.8(9) . . . . ?
C208 C188 C223 C327 176.7(6) . . . . ?
C209 N030 C240 N098 -179.1(5) . . . . ?
C209 N030 C240 C288 0.6(9) . . . . ?
C209 N077 C257 C313 -178.4(6) . . . . ?
C209 N077 C257 C317 2.7(10) . . . . ?
C209 C344 C345 O333 -178.9(7) . . . . ?
C209 C344 C345 C317 3.2(12) . . . . ?
C209 C344 C385 C288 -2.8(10) . . . . ?
C210 C160 C169 C276 176.6(6) . . . . ?
C210 C160 C169 C372 -1.3(9) . . . . ?
C210 C285 C402 C372 -0.5(11) . . . . ?
C211 N050 C073 C084 -175.8(6) . . . . ?
C211 N050 C073 C188 5.5(9) . . . . ?
C212 C281 C346 C277 1.7(12) . . . . ?
C212 C281 C346 C512 178.1(8) . . . . ?
C212 C281 C523 C565 171.2(10) . . . . ?
C214 N171 C316 C294 178.4(6) . . . . ?
C214 N171 C316 C375 1.4(9) . . . . ?
C214 C441 C460 O366 -176.0(7) . . . . ?
C214 C441 C460 C375 2.2(12) . . . . ?
C215 N110 N198 C362 -175.2(5) . . . . ?
C217 C112 C152 O082 5.2(8) . . . . ?
C217 C112 C152 N098 -173.4(5) . . . . ?
C218 N070 C134 C092 -173.0(6) . . . . ?
C218 N070 C134 C311 10.0(10) . . . . ?
C218 C211 C327 C223 174.3(7) . . . . ?
C221 N040 C224 N125 179.0(5) . . . . ?
C221 N040 C224 C300 1.7(9) . . . . ?
C221 N081 C170 O053 10.1(10) . . . . ?
C221 N081 C170 C114 -170.7(5) . . . . ?
C221 C253 C314 C300 1.5(10) . . . . ?
C222 S01 C267 C289 -0.9(5) . . . . ?
C222 S01 C267 C312 179.3(5) . . . . ?
C222 C277 C289 C267 0.0(8) . . . . ?
C222 C277 C346 C281 -131.0(8) . . . . ?
C222 C277 C346 C512 52.3(10) . . . . ?
C223 O067 C355 C513 178.1(10) . . . . ?
C223 C188 C208 C271 -177.9(6) . . . . ?
C224 N040 C221 N081 178.0(5) . . . . ?
C224 N040 C221 C253 -0.8(8) . . . . ?
C224 N125 C322 O157 -4.8(11) . . . . ?
C224 N125 C322 C214 174.7(6) . . . . ?
C224 C300 C314 C253 -0.6(10) . . . . ?
C225 N129 C090 N175 165.1(6) . . . . ?
C225 N129 C090 C200 -18.7(10) . . . . ?
C225 C113 C301 C258 178.1(6) . . . . ?
C227 N047 C123 N175 -177.3(5) . . . . ?
C227 N047 C123 C233 0.7(9) . . . . ?
C228 O039 C305 C430 175.1(6) . . . . ?
C229 N041 C079 N032 179.2(5) . . . . ?
C229 N041 C079 C101 0.0(9) . . . . ?
C229 N155 C182 O078 0.5(12) . . . . ?
C229 N155 C182 C150 179.2(6) . . . . ?
C233 C186 C200 C090 1.2(8) . . . . ?
C233 C228 C339 C227 0.7(9) . . . . ?
C237 N295 C319 N231 179.4(6) . . . . ?
C237 N295 C319 C337 -2.1(10) . . . . ?
C240 N030 C209 N077 179.9(5) . . . . ?
C240 N030 C209 C344 -0.3(9) . . . . ?
C240 N098 C152 O082 1.1(10) . . . . ?
C240 N098 C152 C112 179.7(5) . . . . ?
C240 C288 C385 C344 3.0(10) . . . . ?
C241 C025 C028 O014 8.7(8) . . . . ?
C241 C025 C028 N09 -171.0(5) . . . . ?
C241 C187 C273 C093 2.6(9) . . . . ?
C241 C187 C273 C370 -177.7(6) . . . . ?
C247 N178 C374 C398 -2.6(10) . . . . ?
C247 N178 C374 C401 176.6(6) . . . . ?
C247 C342 C440 O262 177.5(6) . . . . ?
C247 C342 C440 C398 -2.0(10) . . . . ?
C248 C360 C451 C347 -0.9(13) . . . . ?
C248 C363 C380 C159 3.0(11) . . . . ?
C251 C324 C340 C191 -2.7(9) . . . . ?
C252 N088 C256 O156 4.2(13) . . . . ?
C252 N088 C256 C194 -175.2(6) . . . . ?
C252 N118 C199 N059 179.3(6) . . . . ?
C252 N118 C199 C303 1.7(10) . . . . ?
C252 C445 C450 C303 -0.2(11) . . . . ?
C256 N088 C252 N118 -170.8(7) . . . . ?
C256 N088 C252 C445 13.5(11) . . . . ?
C256 C194 C293 C259 179.5(6) . . . . ?
C257 N077 C209 N030 179.7(5) . . . . ?
C257 N077 C209 C344 0.0(9) . . . . ?
C257 C317 C345 O333 -178.4(7) . . . . ?
C257 C317 C345 C344 -0.8(13) . . . . ?
C258 O031 C328 C452 -173.3(7) . . . . ?
C258 C282 C369 C387 178.6(8) . . . . ?
C259 O057 C400 C371 -174.3(6) . . . . ?
C259 C192 C334 C132 -176.5(6) . . . . ?
C260 O046 C368 C502 176.0(6) . . . . ?
C260 C206 C304 C286 -179.1(6) . . . . ?
C261 N122 C115 C093 -178.3(6) . . . . ?
C261 N122 C115 C389 5.2(11) . . . . ?
C261 C197 C326 C354 173.2(6) . . . . ?
C263 C269 C350 N343 172.6(7) . . . . ?
C263 C269 C350 C357 -7.6(10) . . . . ?
C264 S02 C207 C309 -0.3(5) . . . . ?
C264 S02 C207 C318 175.7(5) . . . . ?
C264 C212 C281 C346 -116.9(9) . . . . ?
C264 C212 C281 C523 63.9(10) . . . . ?
C264 C212 C309 C207 -0.8(9) . . . . ?
C267 S01 C222 C277 0.9(5) . . . . ?
C267 S01 C222 C432 176.3(5) . . . . ?
C267 C312 C456 C447 -178.8(7) . . . . ?
C268 N032 C079 N041 -177.9(5) . . . . ?
C268 N032 C079 C101 1.4(8) . . . . ?
C269 N144 C310 O072 -15.2(11) . . . . ?
C269 N144 C310 C290 164.9(6) . . . . ?
C269 C263 C448 C411 1.0(11) . . . . ?
C269 C350 C357 C411 6.8(11) . . . . ?
C269 C350 C357 C465 -174.5(7) . . . . ?
C270 C087 C148 N042 178.8(5) . . . . ?
C270 C087 C148 C133 -3.4(8) . . . . ?
C270 C087 C354 O106 -2.6(9) . . . . ?
C270 C087 C354 C326 175.8(6) . . . . ?
C272 O022 C132 C167 172.1(5) . . . . ?
C272 O022 C132 C334 -8.2(9) . . . . ?
C273 C093 C115 N122 -172.1(5) . . . . ?
C273 C093 C115 C389 4.6(9) . . . . ?
C273 C187 C241 C025 0.3(9) . . . . ?
C273 C370 C442 C389 3.3(12) . . . . ?
C274 N151 N245 C297 174.4(7) . . . . ?
C274 C177 C406 C394 -179.1(7) . . . . ?
C275 N250 C335 N364 -179.5(7) . . . . ?
C275 N250 C335 C397 2.4(11) . . . . ?
C275 C377 C409 O138 -177.9(7) . . . . ?
C275 C377 C409 C397 2.2(12) . . . . ?
C276 O085 C425 C551 165.3(7) . . . . ?
C276 C169 C372 C402 179.3(7) . . . . ?
C277 C346 C512 C553 166.7(9) . . . . ?
C280 C114 C170 O053 -9.8(9) . . . . ?
C280 C114 C170 N081 170.9(5) . . . . ?
C281 C212 C264 S02 -178.1(6) . . . . ?
C281 C212 C264 C422 4.3(12) . . . . ?
C281 C212 C309 C207 177.8(6) . . . . ?
C281 C346 C512 C553 -9.9(13) . . . . ?
C281 C523 C565 C553 33.3(16) . . . . ?
C282 C258 C301 C113 0.1(10) . . . . ?
C282 C369 C387 C308 2.9(12) . . . . ?
C284 O161 C468 C517 178.6(8) . . . . ?
C284 C303 C450 C445 -178.8(7) . . . . ?
C287 N189 C323 N176 -177.9(6) . . . . ?
C287 N189 C323 C365 0.2(11) . . . . ?
C289 C267 C312 N130 -175.5(6) . . . . ?
C289 C267 C312 C456 2.5(11) . . . . ?
C289 C277 C346 C281 51.6(11) . . . . ?
C289 C277 C346 C512 -125.0(8) . . . . ?
C290 N239 C443 C418 179.2(7) . . . . ?
C290 N239 C443 C484 -3.4(10) . . . . ?
C290 C436 C496 O453 177.2(8) . . . . ?
C290 C436 C496 C484 -2.0(12) . . . . ?
C291 C101 C158 O094 -0.2(10) . . . . ?
C291 C101 C158 C234 178.2(6) . . . . ?
C292 N162 C177 C274 179.7(6) . . . . ?
C292 N162 C177 C406 -0.2(10) . . . . ?
C292 C331 C410 C395 -176.2(7) . . . . ?
C293 C194 C256 O156 14.7(11) . . . . ?
C293 C194 C256 N088 -165.9(6) . . . . ?
C294 N153 C332 O095 -10.9(11) . . . . ?
C294 N153 C332 C164 166.5(6) . . . . ?
C294 C316 C375 C460 -177.2(6) . . . . ?
C294 C316 C375 C462 3.1(10) . . . . ?
C294 C414 C467 C462 -2.1(12) . . . . ?
C296 S03 C437 C426 0.7(6) . . . . ?
C296 S03 C437 C491 176.2(6) . . . . ?
C296 C163 C376 C461 179.8(8) . . . . ?
C297 C237 C412 O246 -0.8(11) . . . . ?
C297 C237 C412 C361 -179.7(7) . . . . ?
C298 O10 C064 C054 -175.6(5) . . . . ?
C298 O10 C064 C065 2.6(8) . . . . ?
C301 C113 C225 O069 -3.5(10) . . . . ?
C301 C113 C225 N129 174.3(6) . . . . ?
C301 C258 C282 C195 1.3(10) . . . . ?
C301 C258 C282 C369 -178.6(7) . . . . ?
C303 C284 C341 C150 1.1(11) . . . . ?
C304 C206 C260 O046 0.5(9) . . . . ?
C304 C206 C260 C280 -179.6(6) . . . . ?
C304 C286 C321 N071 -2.8(11) . . . . ?
C304 C286 C321 N121 177.9(6) . . . . ?
C305 O039 C228 C233 -177.4(5) . . . . ?
C305 O039 C228 C339 4.3(9) . . . . ?
C306 O061 C392 C508 164.3(7) . . . . ?
C306 C251 C324 C340 177.8(6) . . . . ?
C307 N176 C323 N189 178.4(6) . . . . ?
C307 N176 C323 C365 0.2(10) . . . . ?
C307 N236 C413 O278 4.6(13) . . . . ?
C307 N236 C413 C419 -175.6(7) . . . . ?
C307 C420 C476 C365 -0.5(11) . . . . ?
C308 N235 C195 N142 -178.6(7) . . . . ?
C308 N235 C195 C282 2.7(11) . . . . ?
C308 N279 C386 O244 0.5(14) . . . . ?
C308 N279 C386 C275 178.6(8) . . . . ?
C309 C207 C318 N181 -172.8(6) . . . . ?
C309 C207 C318 C302 6.6(11) . . . . ?
C309 C212 C264 S02 0.6(8) . . . . ?
C309 C212 C264 C422 -177.1(7) . . . . ?
C309 C212 C281 C346 64.7(11) . . . . ?
C309 C212 C281 C523 -114.6(8) . . . . ?
C310 N144 C269 C263 5.8(11) . . . . ?
C310 N144 C269 C350 -170.4(6) . . . . ?
C310 C290 C436 C496 -175.9(7) . . . . ?
C312 N130 C351 C362 178.8(5) . . . . ?
C312 N130 C351 C446 -0.6(10) . . . . ?
C312 C267 C289 C277 -179.6(6) . . . . ?
C313 N116 C347 N048 -173.9(6) . . . . ?
C313 N116 C347 C451 6.4(12) . . . . ?
C313 C257 C317 C345 178.8(8) . . . . ?
C315 O023 C124 C089 163.4(5) . . . . ?
C315 O023 C124 C202 -16.3(8) . . . . ?
C316 N171 C214 C322 -180.0(6) . . . . ?
C316 N171 C214 C441 -0.8(10) . . . . ?
C316 C294 C414 C467 4.8(10) . . . . ?
C316 C375 C460 O366 176.7(6) . . . . ?
C316 C375 C460 C441 -1.7(12) . . . . ?
C316 C375 C462 C467 -0.5(12) . . . . ?
C317 C257 C313 O147 4.6(11) . . . . ?
C317 C257 C313 N116 -176.3(6) . . . . ?
C318 N181 C320 C348 -0.9(10) . . . . ?
C318 N181 C320 C367 -178.1(6) . . . . ?
C318 C207 C309 C212 -174.7(6) . . . . ?
C318 C302 C408 C348 3.4(10) . . . . ?
C319 N231 C419 C413 178.3(6) . . . . ?
C319 N231 C419 C429 0.4(11) . . . . ?
C319 N295 C237 C297 -178.6(6) . . . . ?
C319 N295 C237 C412 0.4(10) . . . . ?
C319 C337 C361 C412 0.2(13) . . . . ?
C319 C337 C457 O434 -176.4(8) . . . . ?
C319 C337 C457 C429 1.6(13) . . . . ?
C320 N181 C318 C207 178.8(5) . . . . ?
C320 N181 C318 C302 -0.7(9) . . . . ?
C320 C348 C408 C302 -4.5(10) . . . . ?
C321 N071 C117 N027 176.9(6) . . . . ?
C321 N071 C117 C206 -1.4(8) . . . . ?
C321 N121 C396 O359 8.0(14) . . . . ?
C321 N121 C396 C287 -165.0(7) . . . . ?
C321 C286 C304 C206 -0.3(10) . . . . ?
C322 N125 C224 N040 -174.7(6) . . . . ?
C322 N125 C224 C300 2.4(10) . . . . ?
C322 C214 C441 C460 178.2(7) . . . . ?
C323 N176 C307 N236 -179.7(6) . . . . ?
C323 N176 C307 C420 0.6(10) . . . . ?
C323 N189 C287 C396 177.1(7) . . . . ?
C323 N189 C287 C463 -2.0(11) . . . . ?
C323 C365 C476 C420 1.3(11) . . . . ?
C324 C251 C306 O061 -1.9(8) . . . . ?
C324 C251 C306 C183 179.3(6) . . . . ?
C326 C197 C261 O255 21.1(10) . . . . ?
C326 C197 C261 N122 -159.2(5) . . . . ?
C327 C211 C218 O143 18.9(11) . . . . ?
C327 C211 C218 N070 -162.4(6) . . . . ?
C328 O031 C258 C282 174.0(6) . . . . ?
C328 O031 C258 C301 -3.4(10) . . . . ?
C329 C390 C415 N364 0.9(12) . . . . ?
C329 C390 C415 C416 -178.6(8) . . . . ?
C329 C397 C409 O138 -1.1(11) . . . . ?
C329 C397 C409 C377 178.8(8) . . . . ?
C330 C086 C092 N015 177.5(6) . . . . ?
C330 C086 C092 C134 -4.4(9) . . . . ?
C331 S06 C431 C395 0.3(6) . . . . ?
C331 S06 C431 C564 178.4(6) . . . . ?
C331 C292 C399 C394 177.2(7) . . . . ?
C332 N153 C294 C316 175.7(6) . . . . ?
C332 N153 C294 C414 -5.7(10) . . . . ?
C332 C164 C183 C306 179.3(6) . . . . ?
C334 C132 C167 N230 -4.2(9) . . . . ?
C334 C132 C167 C215 173.3(6) . . . . ?
C334 C192 C259 O057 -1.5(10) . . . . ?
C334 C192 C259 C293 178.4(6) . . . . ?
C335 N250 C275 C377 -2.4(11) . . . . ?
C335 N250 C275 C386 176.8(7) . . . . ?
C335 N364 C415 C390 2.3(13) . . . . ?
C335 N364 C415 C416 -178.1(7) . . . . ?
C335 C397 C409 O138 178.0(6) . . . . ?
C335 C397 C409 C377 -2.1(11) . . . . ?
C337 C361 C412 O246 179.5(8) . . . . ?
C337 C361 C412 C237 -1.8(12) . . . . ?
C339 C227 C383 O179 7.7(9) . . . . ?
C339 C227 C383 N204 -172.4(6) . . . . ?
C339 C228 C233 C123 -1.7(8) . . . . ?
C339 C228 C233 C186 175.7(6) . . . . ?
C341 C150 C182 O078 -2.0(10) . . . . ?
C341 C150 C182 N155 179.3(6) . . . . ?
C341 C284 C303 C199 -1.6(11) . . . . ?
C341 C284 C303 C450 176.5(8) . . . . ?
C345 O333 C532 C577 175.2(11) . . . . ?
C345 C344 C385 C288 -178.6(7) . . . . ?
C346 C277 C289 C267 177.7(7) . . . . ?
C346 C281 C523 C565 -8.0(14) . . . . ?
C346 C512 C553 C565 35.9(15) . . . . ?
C347 N048 C103 N029 -180.0(5) . . . . ?
C347 N048 C103 C248 2.0(9) . . . . ?
C347 N116 C313 O147 -3.2(12) . . . . ?
C347 N116 C313 C257 177.7(6) . . . . ?
C348 C320 C367 O232 -11.0(11) . . . . ?
C348 C320 C367 N140 167.7(6) . . . . ?
C350 N343 C500 C526 -3.4(15) . . . . ?
C350 N343 C500 C555 177.8(8) . . . . ?
C350 C357 C411 C448 -2.3(12) . . . . ?
C350 C357 C465 O382 172.7(7) . . . . ?
C350 C357 C465 C526 -7.4(13) . . . . ?
C351 N130 C312 C267 179.3(5) . . . . ?
C351 N130 C312 C456 1.2(9) . . . . ?
C351 C446 C447 C456 0.7(12) . . . . ?
C352 O141 C472 C482 -172.9(7) . . . . ?
C352 C365 C476 C420 -177.8(7) . . . . ?
C354 O106 C466 C499 158.0(6) . . . . ?
C354 C087 C148 N042 -1.8(8) . . . . ?
C354 C087 C148 C133 176.0(5) . . . . ?
C354 C087 C270 C254 -177.6(6) . . . . ?
C355 O067 C223 C188 179.7(6) . . . . ?
C355 O067 C223 C327 2.4(10) . . . . ?
C357 C411 C448 C263 -1.8(12) . . . . ?
C357 C465 C526 C500 4.7(15) . . . . ?
C360 C248 C363 O180 -1.5(12) . . . . ?
C360 C248 C363 C380 178.6(8) . . . . ?
C361 C337 C457 O434 0.9(13) . . . . ?
C361 C337 C457 C429 179.0(9) . . . . ?
C362 C351 C446 C447 -179.8(6) . . . . ?
C363 O180 C478 C507 -167.6(8) . . . . ?
C363 C248 C360 C451 179.8(8) . . . . ?
C365 C352 C463 C287 -3.1(10) . . . . ?
C367 N140 N173 C416 178.3(7) . . . . ?
C367 C320 C348 C408 -179.5(6) . . . . ?
C368 O046 C260 C206 -174.1(6) . . . . ?
C368 O046 C260 C280 6.0(9) . . . . ?
C372 C169 C276 O085 -2.3(9) . . . . ?
C372 C169 C276 C265 177.6(6) . . . . ?
C373 O024 C168 C102 178.4(5) . . . . ?
C373 O024 C168 C217 -1.8(9) . . . . ?
C374 N178 C247 C146 178.2(5) . . . . ?
C374 N178 C247 C342 -4.2(9) . . . . ?
C374 C398 C440 O262 176.5(6) . . . . ?
C374 C398 C440 C342 -4.0(11) . . . . ?
C374 C398 C506 C567 -0.1(14) . . . . ?
C374 C401 C530 C567 2.9(13) . . . . ?
C375 C462 C467 C414 0.0(13) . . . . ?
C376 C163 C296 S03 178.8(6) . . . . ?
C376 C163 C296 C438 -5.7(13) . . . . ?
C377 C275 C386 O244 -2.7(13) . . . . ?
C377 C275 C386 N279 179.3(7) . . . . ?
C378 O138 C409 C377 2.0(11) . . . . ?
C378 O138 C409 C397 -178.1(6) . . . . ?
C380 C159 C165 O066 3.5(9) . . . . ?
C380 C159 C165 N026 -174.2(5) . . . . ?
C381 C395 C410 C331 177.7(7) . . . . ?
C381 C395 C431 S06 -178.0(6) . . . . ?
C381 C395 C431 C564 4.1(13) . . . . ?
C381 C519 C574 C42 15(2) . . . . ?
C383 N204 C424 N238 172.0(6) . . . . ?
C383 N204 C424 C455 -9.7(11) . . . . ?
C383 C227 C339 C228 -178.6(6) . . . . ?
C385 C344 C345 O333 -3.2(12) . . . . ?
C385 C344 C345 C317 178.9(8) . . . . ?
C386 N279 C308 N235 176.8(8) . . . . ?
C386 N279 C308 C387 -0.5(14) . . . . ?
C386 C275 C377 C409 -179.0(7) . . . . ?
C390 O174 C459 C545 -173.8(8) . . . . ?
C390 C329 C397 C335 2.2(11) . . . . ?
C390 C329 C397 C409 -178.7(7) . . . . ?
C390 C415 C416 O417 171.8(9) . . . . ?
C390 C415 C416 N173 -10.4(13) . . . . ?
C392 O061 C306 C183 16.0(10) . . . . ?
C392 O061 C306 C251 -162.8(5) . . . . ?
C395 C381 C498 C426 -1.0(17) . . . . ?
C395 C381 C498 C481 179.9(10) . . . . ?
C395 C381 C519 C574 176.1(12) . . . . ?
C396 N121 C321 N071 178.6(7) . . . . ?
C396 N121 C321 C286 -1.9(12) . . . . ?
C396 C287 C463 C352 -175.7(7) . . . . ?
C397 C329 C390 O174 177.6(7) . . . . ?
C397 C329 C390 C415 -3.2(11) . . . . ?
C398 C374 C401 N356 169.4(7) . . . . ?
C398 C374 C401 C530 -7.8(11) . . . . ?
C398 C506 C567 C530 -5.4(17) . . . . ?
C399 C292 C331 S06 -174.5(6) . . . . ?
C399 C292 C331 C410 1.7(12) . . . . ?
C399 C394 C406 C177 -1.0(12) . . . . ?
C400 O057 C259 C192 178.9(6) . . . . ?
C400 O057 C259 C293 -0.9(10) . . . . ?
C401 C374 C398 C440 -172.6(7) . . . . ?
C401 C374 C398 C506 6.2(10) . . . . ?
C401 C530 C567 C506 4.0(16) . . . . ?
C406 C177 C274 O190 -6.0(12) . . . . ?
C406 C177 C274 N151 173.7(7) . . . . ?
C406 C394 C399 C292 0.7(12) . . . . ?
C408 C302 C318 N181 -0.6(10) . . . . ?
C408 C302 C318 C207 180.0(6) . . . . ?
C409 O138 C378 C514 166.2(7) . . . . ?
C410 C395 C431 S06 -0.1(9) . . . . ?
C410 C395 C431 C564 -178.1(7) . . . . ?
C411 C357 C465 O382 -8.7(13) . . . . ?
C411 C357 C465 C526 171.2(9) . . . . ?
C412 O246 C510 C516 -176.8(8) . . . . ?
C412 C237 C297 O096 -179.8(7) . . . . ?
C412 C237 C297 N245 -3.9(11) . . . . ?
C413 N236 C307 N176 175.0(7) . . . . ?
C413 N236 C307 C420 -5.3(13) . . . . ?
C413 C419 C429 C457 -178.8(8) . . . . ?
C414 C294 C316 N171 177.6(6) . . . . ?
C414 C294 C316 C375 -5.3(10) . . . . ?
C415 N364 C335 N250 178.7(8) . . . . ?
C415 N364 C335 C397 -3.0(12) . . . . ?
C418 C443 C484 C496 -178.8(8) . . . . ?
C418 C443 C484 C566 2.6(11) . . . . ?
C419 N231 C319 N295 179.7(6) . . . . ?
C419 N231 C319 C337 1.3(10) . . . . ?
C419 C429 C457 O434 177.6(10) . . . . ?
C419 C429 C457 C337 -0.1(14) . . . . ?
C421 C371 C400 O057 68.8(9) . . . . ?
C423 O105 C187 C241 3.3(9) . . . . ?
C423 O105 C187 C273 -177.4(6) . . . . ?
C424 N204 C383 O179 -1.6(12) . . . . ?
C424 N204 C383 C227 178.5(6) . . . . ?
C424 N238 C439 N299 -179.0(6) . . . . ?
C424 N238 C439 C471 -1.8(11) . . . . ?
C424 C455 C563 C471 -0.2(15) . . . . ?
C425 O085 C276 C169 -174.9(6) . . . . ?
C425 O085 C276 C265 5.2(10) . . . . ?
C431 S06 C331 C292 176.6(6) . . . . ?
C431 S06 C331 C410 -0.3(5) . . . . ?
C431 C395 C410 C331 -0.1(9) . . . . ?
C432 C222 C277 C289 -175.6(6) . . . . ?
C432 C222 C277 C346 6.6(11) . . . . ?
C433 O051 C074 C086 164.2(6) . . . . ?
C433 O051 C074 C137 -13.7(10) . . . . ?
C436 C290 C310 O072 -10.1(10) . . . . ?
C436 C290 C310 N144 169.8(7) . . . . ?
C437 S03 C296 C163 176.0(6) . . . . ?
C437 S03 C296 C438 -0.2(6) . . . . ?
C437 C426 C438 C296 0.8(10) . . . . ?
C437 C426 C498 C381 -134.0(11) . . . . ?
C437 C426 C498 C481 45.2(13) . . . . ?
C438 C426 C437 S03 -1.0(9) . . . . ?
C438 C426 C437 C491 -175.7(7) . . . . ?
C438 C426 C498 C381 53.9(14) . . . . ?
C438 C426 C498 C481 -127.0(9) . . . . ?
C439 N238 C424 N204 178.5(6) . . . . ?
C439 N238 C424 C455 0.1(10) . . . . ?
C439 N299 C464 O403 4.6(13) . . . . ?
C439 N299 C464 C495 -177.1(8) . . . . ?
C439 C471 C563 C455 -1.3(15) . . . . ?
C440 O262 C494 C570 171.4(8) . . . . ?
C440 C398 C506 C567 178.6(10) . . . . ?
C441 C214 C322 O157 -3.6(10) . . . . ?
C441 C214 C322 N125 176.9(7) . . . . ?
C443 N239 C290 C310 178.7(6) . . . . ?
C443 N239 C290 C436 0.4(10) . . . . ?
C443 C418 C542 C16 -0.1(16) . . . . ?
C443 C484 C496 O453 179.9(7) . . . . ?
C443 C484 C496 C436 -0.8(13) . . . . ?
C443 C484 C566 C16 -0.1(15) . . . . ?
C446 C351 C362 O243 -5.4(10) . . . . ?
C446 C351 C362 N198 171.3(6) . . . . ?
C446 C447 C456 C312 -0.2(13) . . . . ?
C448 C263 C269 N144 -172.1(6) . . . . ?
C448 C263 C269 C350 3.9(10) . . . . ?
C457 O434 C573 C568 -168.4(12) . . . . ?
C457 C337 C361 C412 -177.2(8) . . . . ?
C459 O174 C390 C329 0.4(11) . . . . ?
C459 O174 C390 C415 -178.9(7) . . . . ?
C460 O366 C548 C25 160.6(10) . . . . ?
C460 C375 C462 C467 179.9(8) . . . . ?
C462 C375 C460 O366 -3.7(12) . . . . ?
C462 C375 C460 C441 178.0(8) . . . . ?
C463 C287 C396 O359 1.4(12) . . . . ?
C463 C287 C396 N121 174.4(6) . . . . ?
C463 C352 C365 C323 1.6(11) . . . . ?
C463 C352 C365 C476 -179.2(7) . . . . ?
C464 N299 C439 N238 -177.0(7) . . . . ?
C464 N299 C439 C471 5.8(12) . . . . ?
C464 C495 C575 C9 178(2) . . . . ?
C465 O382 C504 C539 69.4(16) . . . . ?
C465 C357 C411 C448 179.2(8) . . . . ?
C466 O106 C354 C087 -177.0(6) . . . . ?
C466 O106 C354 C326 4.7(10) . . . . ?
C468 O161 C284 C303 174.1(6) . . . . ?
C468 O161 C284 C341 -1.2(11) . . . . ?
C472 O141 C352 C365 179.5(7) . . . . ?
C472 O141 C352 C463 1.1(11) . . . . ?
C478 O180 C363 C248 -175.7(8) . . . . ?
C478 O180 C363 C380 4.3(13) . . . . ?
C481 C42 C574 C519 -23(3) . . . . ?
C485 N388 C495 C464 -179.8(8) . . . . ?
C485 N388 C495 C575 0.6(13) . . . . ?
C485 C503 C515 C581 2.0(18) . . . . ?
C490 O094 C158 C101 -174.6(7) . . . . ?
C490 O094 C158 C234 7.0(10) . . . . ?
C494 O262 C440 C342 6.6(11) . . . . ?
C494 O262 C440 C398 -174.0(8) . . . . ?
C495 N388 C485 C503 -179.9(9) . . . . ?
C495 N388 C485 C588 -6.6(12) . . . . ?
C496 O453 C538 C7 -174.9(10) . . . . ?
C496 C484 C566 C16 -178.6(11) . . . . ?
C498 C381 C395 C410 65.3(13) . . . . ?
C498 C381 C395 C431 -117.2(11) . . . . ?
C498 C381 C519 C574 -4.6(17) . . . . ?
C498 C426 C437 S03 -173.8(7) . . . . ?
C498 C426 C437 C491 11.5(14) . . . . ?
C498 C426 C438 C296 174.3(7) . . . . ?
C500 N343 C350 C269 179.8(7) . . . . ?
C500 N343 C350 C357 0.0(12) . . . . ?
C503 N404 C555 O488 -1.8(18) . . . . ?
C503 N404 C555 C500 179.2(9) . . . . ?
C503 C485 C588 C9 -173.6(16) . . . . ?
C503 C485 C588 C584 -2.3(14) . . . . ?
C503 C515 C581 C584 -10(3) . . . . ?
C504 O382 C465 C357 -169.5(8) . . . . ?
C504 O382 C465 C526 10.6(15) . . . . ?
C506 C398 C440 O262 -2.1(12) . . . . ?
C506 C398 C440 C342 177.3(7) . . . . ?
C510 O246 C412 C237 175.3(7) . . . . ?
C510 O246 C412 C361 -5.9(12) . . . . ?
C511 C371 C400 O057 -164.4(8) . . . . ?
C512 C553 C565 C523 -49.4(17) . . . . ?
C515 C581 C584 C588 13(4) . . . . ?
C519 C381 C395 C410 -115.4(10) . . . . ?
C519 C381 C395 C431 62.1(12) . . . . ?
C519 C381 C498 C426 179.7(10) . . . . ?
C519 C381 C498 C481 0.7(16) . . . . ?
C523 C281 C346 C277 -179.0(7) . . . . ?
C523 C281 C346 C512 -2.6(12) . . . . ?
C526 C500 C555 O488 -5.3(16) . . . . ?
C526 C500 C555 N404 173.7(10) . . . . ?
C532 O333 C345 C317 0.6(15) . . . . ?
C532 O333 C345 C344 -177.0(9) . . . . ?
C538 O453 C496 C436 2.3(13) . . . . ?
C538 O453 C496 C484 -178.5(8) . . . . ?
C542 C16 C566 C484 -2.7(18) . . . . ?
C542 C418 C443 N239 174.9(8) . . . . ?
C542 C418 C443 C484 -2.7(13) . . . . ?
C548 O366 C460 C375 -167.1(9) . . . . ?
C548 O366 C460 C441 11.3(13) . . . . ?
C555 N404 C503 C485 -176.0(9) . . . . ?
C555 N404 C503 C515 -1.6(18) . . . . ?
C555 C500 C526 C465 179.9(9) . . . . ?
C566 C16 C542 C418 2.8(19) . . . . ?
C566 C484 C496 O453 -1.6(13) . . . . ?
C566 C484 C496 C436 177.7(8) . . . . ?
C573 O434 C457 C337 171.8(9) . . . . ?
C573 O434 C457 C429 -6.0(17) . . . . ?
C574 C42 C481 C498 18(3) . . . . ?
C575 C9 C588 C485 -14(3) . . . . ?
C575 C9 C588 C584 176.7(15) . . . . ?
C581 C584 C588 C9 163(3) . . . . ?
C581 C584 C588 C485 -7(3) . . . . ?
C588 C9 C575 C495 9(4) . . . . ?
C588 C485 C503 N404 179.1(8) . . . . ?
C588 C485 C503 C515 4.1(16) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.047 0.706 13800 4091 ' '
2 0.892 0.019 0.626 9 0 ' '
3 0.037 0.028 0.070 9 -1 ' '
4 0.941 0.089 0.056 7 0 ' '
5 0.492 0.144 0.282 7 0 ' '
6 0.382 0.177 0.517 8 0 ' '
7 0.980 0.245 0.233 7 1 ' '
8 0.980 0.255 0.733 7 1 ' '
9 0.382 0.323 0.017 8 0 ' '
10 0.941 0.411 0.556 7 0 ' '
11 0.037 0.472 0.570 9 -1 ' '
12 0.892 0.481 0.126 9 0 ' '
13 0.108 0.519 0.874 9 0 ' '
14 0.963 0.528 0.430 9 -1 ' '
15 0.059 0.589 0.444 7 0 ' '
16 0.618 0.677 0.983 8 0 ' '
17 0.020 0.745 0.267 7 1 ' '
18 0.020 0.755 0.767 7 1 ' '
19 0.618 0.823 0.483 8 0 ' '
20 0.059 0.911 0.944 7 0 ' '
21 0.963 0.972 0.930 9 -1 ' '
22 0.108 0.981 0.374 9 0 ' '
