#------------------------------------------------------------------------------
#$Date: 2019-11-26 00:11:51 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/20/4132091.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_4132091
loop_
_publ_author_name
'Zhang, Wenyao'
'Yang, Dong'
'Zhao, Jie'
'Hou, Lekai'
'Sessler, Jonathan L.'
'Yang, Xiao-Juan'
'Wu, Biao'
_publ_section_title
;
 Controlling the Recognition and Reactivity of Alkyl Ammonium Guests Using
 an Anion Coordination-Based Tetrahedral Cage.
;
_journal_issue                   15
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5248
_journal_page_last               5256
_journal_paper_doi               10.1021/jacs.8b01488
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety
'4(C66 H48 K N18 O18), C136 H96 K2 N36 O32, 6(C15 N), 2(C), 2(C6 N), C4 K O4, 2(C9 N), 8(O4 P), 2(C5 N), 2(C63 H48 N18 O12), 2(C7.31 H17.77 N0.72)'
_chemical_formula_sum            'C676.5 H419.5 K7 N157.25 O164 P8'
_chemical_formula_weight         13896.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-12-22
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.340(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.470(3)
_cell_length_b                   39.035(3)
_cell_length_c                   58.398(5)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      57.72
_cell_measurement_theta_min      2.56
_cell_volume                     98045(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      152.99
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            370540
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        66.902
_diffrn_reflns_theta_max         66.902
_diffrn_reflns_theta_min         2.264
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.959
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             28577
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4392
_refine_ls_number_reflns         85668
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.2138
_refine_ls_R_factor_gt           0.1407
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.002
_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          0.3616
_refine_ls_wR_factor_ref         0.4381
_reflns_Friedel_coverage         0.000
_reflns_number_gt                27927
_reflns_number_total             85668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b01488_si_002.cif
_cod_data_source_block           Cage3-N2223
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C676.50 H419.50 K7 N157.25 O164 P8'
_cod_database_code               4132091
_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.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.762
_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
2. Restrained distances
 C308-C307 = C308-C309 = C291-C292
 1.55 with sigma of 0.01
 N77-C406 = N77-C400 = N77-C401 = N77-C402 = N78-C425 = N78-C421
 1.5 with sigma of 0.01
 N78-C411 = N78-C412
 1.5 with sigma of 0.01
 N82-C441 = N82-C443 = N77-C400
 1.5 with sigma of 0.01
 C406-C407 = C400-C401 = C402-C403 = C421-C426 = C401-C409
 1.55 with sigma of 0.01
 C410-C400 = C441-C442
 1.55 with sigma of 0.01
 N73-C259
 1.5 with sigma of 0.01
 N62-O39 = N62-O40
 1.2 with sigma of 0.01
 N54-O35 = N54-O36
 1.2 with sigma of 0.01
 N36-O23 = N36-O24
 1.2 with sigma of 0.01
 O39-O40
 2.2 with sigma of 0.01
 O35-O36
 2.2 with sigma of 0.01
 O23-O24
 2.2 with sigma of 0.01
 O69-O70
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C441) \\sim Ueq, Uanis(C411) \\sim Ueq, Uanis(C406) \\sim Ueq, Uanis(O74)
\\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O67) \\sim Ueq, Uanis(C325) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Sof(C256)=Sof(H25B)=Sof(H25C)=Sof(H25D)=Sof(C254)=Sof(H25E)=Sof(H25F)=
 Sof(H25G)=Sof(C258)=Sof(H25H)=Sof(H25I)=Sof(H25J)=Sof(N73)=Sof(C255)=Sof(H25K)=
 Sof(H25L)=Sof(C253)=Sof(H25M)=Sof(H25N)=Sof(C257)=Sof(H25O)=Sof(H25P)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C255(H25K,H25L), C253(H25M,H25N), C257(H25O,H25P), C259(H25Q,H25R), C260(H26D,
 H26E)
5.b Aromatic/amide H refined with riding coordinates:
 C68(H68), C69(H69), C71(H71), C72(H72), C75(H75), C76(H76), C77(H77),
 C78(H78), C82(H82), C83(H83), C85(H85), C86(H86), C88(H88), C89(H89), C91(H91),
  C92(H92), C95(H95), C96(H96), C97(H97), C98(H98), C102(H102), C103(H103),
 C105(H105), C106(H106), C108(H108), C109(H109), C111(H111), C112(H112),
 C115(H115), C116(H116), C117(H117), C118(H118), C122(H122), C123(H123),
 C125(H125), C126(H126), C131(H131), C132(H132), C134(H134), C135(H135),
 C138(H138), C139(H139), C140(H140), C141(H141), C145(H145), C146(H146),
 C148(H148), C149(H149), C151(H151), C152(H152), C154(H154), C155(H155),
 C158(H158), C159(H159), C160(H160), C161(H161), C165(H165), C166(H166),
 C168(H168), C169(H169), C171(H171), C172(H172), C174(H174), C175(H175),
 C178(H178), C179(H179), C180(H180), C181(H181), C185(H185), C186(H186),
 C188(H188), C189(H189), C194(H194), C195(H195), C197(H197), C198(H198),
 C201(H201), C202(H202), C203(H203), C204(H204), C208(H208), C209(H209),
 C211(H211), C212(H212), C214(H214), C215(H215), C217(H217), C218(H218),
 C221(H221), C222(H222), C223(H223), C224(H224), C228(H228), C229(H229),
 C231(H231), C232(H232), C234(H234), C235(H235), C237(H237), C238(H238),
 C241(H241), C242(H242), C243(H243), C244(H244), C248(H248), C249(H249),
 C251(H251), C252(H252), N22(H22), N23(H23), N24(H24), N25(H25), N27(H27),
 N28(H28), N29(H29), N30(H30), N32(H32), N33(H33), N34(H34), N35(H35), N40(H40),
  N41(H41), N42(H42), N43(H43), N45(H45), N46(H46), N47(H47), N48(H48),
 N50(H50), N51(H51), N52(H52), N53(H53), N58(H58), N59(H59), N60(H60), N61(H61),
  N63(H63), N64(H64), N65(H65), N66(H66), N68(H68A), N69(H69A), N70(H70),
 N71(H71A), N5(H5), N4(H4), N7(H7), N6(H6), C19(H19), C8(H8), C15(H15),
 C12(H12), C14(H14), C13(H13), C35(H35A), C32(H32A), C34(H34A), C33(H33A),
 N14(H14A), C48(H48A), C46(H46A), C49(H49), C45(H45A), C9(H9), C22(H22A),
 C55(H55), C54(H54), C52(H52A), C53(H53A), C6(H6A), C23(H23A), C20(H20),
 C5(H5A), N9(H9A), N11(H11), N10(H10), N16(H16), N15(H15A), C28(H28A), C26(H26),
  N17(H17), N12(H12A), C38(H38), C40(H40A), C39(H39), C42(H42A), C29(H29A),
 C58(H58A), C60(H60A), C61(H61A), C62(H62), C25(H25A)
5.c Fitted hexagon refined as free rotating group:
 C74(C75,C76,C77,C78,C79), C81(C82,C83,C84,C85,C86), C101(C102,C103,C104,C105,
 C106), C114(C115,C116,C117,C118,C119), C121(C122,C123,C124,C125,C126),
 C144(C145,C146,C147,C148,C149), C164(C165,C166,C167,C168,C169), C177(C178,C179,
 C180,C181,C182), C184(C185,C186,C187,C188,C189), C207(C208,C209,C210,C211,
 C212), C227(C228,C229,C230,C231,C232), C247(C248,C249,C250,C251,C252), C31(C36,
 C35,C32,C34,C33), C48(C47,C46,C49,C44,C45), C51(C56,C55,C54,C52,C53), C38(C43,
 C40,C39,C41,C42)
5.d Idealised Me refined as rotating group:
 C256(H25B,H25C,H25D), C254(H25E,H25F,H25G), C258(H25H,H25I,H25J), C261(H26A,
 H26B,H26C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
C64 C 0.05489(7) -0.13807(7) 0.08588(5) 0.103 Uani 1 1 d . . .
C65 C 0.01506(7) -0.15817(7) 0.10233(5) 0.101 Uani 1 1 d . . .
C66 C 0.01216(7) -0.15911(7) 0.06378(5) 0.103 Uani 1 1 d . . .
C67 C 0.08696(6) -0.12284(7) 0.08774(4) 0.097 Uani 1 1 d . . .
C68 C 0.10297(7) -0.11458(7) 0.10919(5) 0.101 Uani 1 1 d . . .
H68 H 0.0934 -0.1172 0.1227 0.121 Uiso 1 1 calc R . .
C69 C 0.13296(7) -0.10249(8) 0.11088(5) 0.105 Uani 1 1 d . . .
H69 H 0.1441 -0.0977 0.1258 0.125 Uiso 1 1 calc R . .
C70 C 0.14727(6) -0.09714(7) 0.09175(4) 0.095 Uani 1 1 d . . .
C71 C 0.13041(7) -0.10493(8) 0.06962(5) 0.104 Uani 1 1 d . . .
H71 H 0.1395 -0.1014 0.0560 0.125 Uiso 1 1 calc R . .
C72 C 0.10050(7) -0.11771(8) 0.06828(5) 0.107 Uani 1 1 d . . .
H72 H 0.0891 -0.1230 0.0536 0.129 Uiso 1 1 calc R . .
C73 C 0.19717(7) -0.08053(8) 0.07825(5) 0.110 Uani 1 1 d . . .
C74 C 0.25113(4) -0.06314(5) 0.07596(3) 0.135 Uani 1 1 d . . .
C75 C 0.24616(5) -0.05533(7) 0.05250(3) 0.167 Uani 1 1 d G . .
H75 H 0.2257 -0.0555 0.0442 0.200 Uiso 1 1 calc R . .
C76 C 0.27117(6) -0.04722(10) 0.04114(4) 0.181 Uani 1 1 d G . .
H76 H 0.2678 -0.0419 0.0251 0.217 Uiso 1 1 calc R . .
C77 C 0.30116(6) -0.04692(10) 0.05324(5) 0.192 Uani 1 1 d G . .
H77 H 0.3183 -0.0414 0.0455 0.230 Uiso 1 1 calc R . .
C78 C 0.30614(4) -0.05473(8) 0.07671(5) 0.151 Uani 1 1 d G . .
H78 H 0.3266 -0.0545 0.0850 0.182 Uiso 1 1 calc R . .
C79 C 0.28112(4) -0.06284(7) 0.08807(3) 0.128 Uani 1 1 d G . .
C80 C 0.31093(8) -0.08954(10) 0.12223(6) 0.130 Uani 1 1 d . . .
C81 C 0.33168(4) -0.11308(5) 0.16095(4) 0.147 Uani 1 1 d . . .
C82 C 0.35709(5) -0.13040(7) 0.15463(4) 0.205 Uani 1 1 d G . .
H82 H 0.3604 -0.1306 0.1389 0.246 Uiso 1 1 calc R . .
C83 C 0.37761(7) -0.14741(10) 0.17130(6) 0.283 Uani 1 1 d G . .
H83 H 0.3950 -0.1592 0.1670 0.339 Uiso 1 1 calc R . .
C84 C 0.37271(7) -0.14709(10) 0.19430(5) 0.219 Uani 1 1 d G . .
C85 C 0.34730(7) -0.12977(8) 0.20062(4) 0.140 Uani 1 1 d G . .
H85 H 0.3440 -0.1296 0.2163 0.168 Uiso 1 1 calc R . .
C86 C 0.32679(5) -0.11277(6) 0.18395(4) 0.123 Uani 1 1 d G . .
H86 H 0.3094 -0.1009 0.1883 0.147 Uiso 1 1 calc R . .
C87 C 0.00099(7) -0.16579(7) 0.12325(4) 0.098 Uani 1 1 d . . .
C88 C -0.02864(8) -0.18114(9) 0.12156(5) 0.122 Uani 1 1 d . . .
H88 H -0.0405 -0.1849 0.1068 0.147 Uiso 1 1 calc R . .
C89 C -0.04040(8) -0.19065(9) 0.14112(5) 0.118 Uani 1 1 d . . .
H89 H -0.0603 -0.2011 0.1395 0.141 Uiso 1 1 calc R . .
C90 C -0.02424(6) -0.18561(7) 0.16334(4) 0.096 Uani 1 1 d . . .
C91 C 0.00516(7) -0.17007(8) 0.16517(5) 0.108 Uani 1 1 d . . .
H91 H 0.0169 -0.1659 0.1799 0.130 Uiso 1 1 calc R . .
C92 C 0.01670(7) -0.16106(7) 0.14553(5) 0.102 Uani 1 1 d . . .
H92 H 0.0368 -0.1509 0.1472 0.122 Uiso 1 1 calc R . .
C93 C -0.02633(7) -0.19457(8) 0.20453(5) 0.106 Uani 1 1 d . . .
C94 C -0.04193(8) -0.20454(9) 0.24328(5) 0.120 Uani 1 1 d . . .
C95 C -0.02361(10) -0.17940(10) 0.25581(6) 0.139 Uani 1 1 d . . .
H95 H -0.0137 -0.1630 0.2473 0.167 Uiso 1 1 calc R . .
C96 C -0.01911(11) -0.17699(11) 0.27922(6) 0.161 Uani 1 1 d . . .
H96 H -0.0060 -0.1600 0.2871 0.193 Uiso 1 1 calc R . .
C97 C -0.03462(12) -0.20058(11) 0.29117(6) 0.162 Uani 1 1 d . . .
H97 H -0.0325 -0.1997 0.3076 0.195 Uiso 1 1 calc R . .
C98 C -0.05258(11) -0.22451(11) 0.27951(6) 0.150 Uani 1 1 d . . .
H98 H -0.0626 -0.2404 0.2882 0.180 Uiso 1 1 calc R . .
C99 C -0.05751(9) -0.22769(9) 0.25584(5) 0.123 Uani 1 1 d . . .
C100 C -0.08136(9) -0.28415(10) 0.25213(6) 0.133 Uani 1 1 d . . .
C101 C -0.10493(5) -0.34027(5) 0.23889(3) 0.142 Uani 1 1 d . . .
C102 C -0.08697(6) -0.36163(6) 0.25453(4) 0.184 Uani 1 1 d G . .
H102 H -0.0703 -0.3524 0.2651 0.221 Uiso 1 1 calc R . .
C103 C -0.09337(8) -0.39651(6) 0.25476(5) 0.195 Uani 1 1 d G . .
H103 H -0.0811 -0.4111 0.2654 0.234 Uiso 1 1 calc R . .
C104 C -0.11772(9) -0.41002(5) 0.23935(6) 0.158 Uani 1 1 d G . .
C105 C -0.13567(7) -0.38866(6) 0.22371(6) 0.177 Uani 1 1 d G . .
H105 H -0.1523 -0.3979 0.2132 0.212 Uiso 1 1 calc R . .
C106 C -0.12928(6) -0.35378(6) 0.22348(4) 0.154 Uani 1 1 d G . .
H106 H -0.1416 -0.3392 0.2128 0.185 Uiso 1 1 calc R . .
C107 C -0.00425(7) -0.16923(7) 0.04050(4) 0.098 Uani 1 1 d . . .
C108 C 0.00989(7) -0.16390(8) 0.02063(5) 0.112 Uani 1 1 d . . .
H108 H 0.0293 -0.1523 0.0219 0.135 Uiso 1 1 calc R . .
C109 C -0.00395(7) -0.17513(8) -0.00042(5) 0.105 Uani 1 1 d . . .
H109 H 0.0058 -0.1711 -0.0137 0.126 Uiso 1 1 calc R . .
C110 C -0.03228(6) -0.19247(7) -0.00267(5) 0.096 Uani 1 1 d . . .
C111 C -0.04622(7) -0.19812(8) 0.01699(5) 0.104 Uani 1 1 d . . .
H111 H -0.0654 -0.2101 0.0159 0.125 Uiso 1 1 calc R . .
C112 C -0.03207(6) -0.18623(7) 0.03785(5) 0.101 Uani 1 1 d . . .
H112 H -0.0420 -0.1899 0.0511 0.122 Uiso 1 1 calc R . .
C113 C -0.06970(7) -0.22432(7) -0.03118(5) 0.104 Uani 1 1 d . . .
C114 C -0.09888(4) -0.25202(4) -0.06553(3) 0.113 Uani 1 1 d . . .
C115 C -0.12761(4) -0.25258(5) -0.05775(4) 0.136 Uani 1 1 d G . .
H115 H -0.1303 -0.2411 -0.0438 0.163 Uiso 1 1 calc R . .
C116 C -0.15241(4) -0.26999(7) -0.07030(5) 0.179 Uani 1 1 d G . .
H116 H -0.1720 -0.2704 -0.0650 0.215 Uiso 1 1 calc R . .
C117 C -0.14846(6) -0.28685(7) -0.09064(5) 0.194 Uani 1 1 d G . .
H117 H -0.1654 -0.2988 -0.0992 0.233 Uiso 1 1 calc R . .
C118 C -0.11973(7) -0.28630(6) -0.09842(4) 0.178 Uani 1 1 d G . .
H118 H -0.1170 -0.2978 -0.1123 0.214 Uiso 1 1 calc R . .
C119 C -0.09493(5) -0.26888(5) -0.08586(3) 0.126 Uani 1 1 d G . .
C120 C -0.05662(10) -0.29126(8) -0.10691(5) 0.136 Uani 1 1 d . . .
C121 C -0.01060(6) -0.29954(5) -0.12997(3) 0.148 Uani 1 1 d . . .
C122 C -0.02188(8) -0.32877(5) -0.14197(4) 0.185 Uani 1 1 d G . .
H122 H -0.0417 -0.3377 -0.1401 0.223 Uiso 1 1 calc R . .
C123 C -0.00416(11) -0.34498(7) -0.15675(4) 0.211 Uani 1 1 d G . .
H123 H -0.0119 -0.3649 -0.1649 0.253 Uiso 1 1 calc R . .
C124 C 0.02483(10) -0.33197(11) -0.15954(5) 0.241 Uani 1 1 d G . .
C125 C 0.03610(7) -0.30275(11) -0.14755(6) 0.319 Uani 1 1 d G . .
H125 H 0.0559 -0.2939 -0.1495 0.383 Uiso 1 1 calc R . .
C126 C 0.01839(7) -0.28654(7) -0.13276(4) 0.249 Uani 1 1 d G . .
H126 H 0.0261 -0.2666 -0.1246 0.299 Uiso 1 1 calc R . .
C127 C 0.07629(6) -0.28100(7) 0.16318(5) 0.102 Uani 1 1 d . . .
C128 C 0.11331(7) -0.24012(7) 0.16400(5) 0.101 Uani 1 1 d . . .
C129 C 0.12303(7) -0.29510(7) 0.15364(5) 0.104 Uani 1 1 d . . .
C130 C 0.14416(6) -0.31959(7) 0.14561(5) 0.099 Uani 1 1 d . . .
C131 C 0.13521(7) -0.35350(7) 0.14114(5) 0.108 Uani 1 1 d . . .
H131 H 0.1154 -0.3609 0.1443 0.129 Uiso 1 1 calc R . .
C132 C 0.15395(6) -0.37621(7) 0.13244(5) 0.103 Uani 1 1 d . . .
H132 H 0.1470 -0.3990 0.1293 0.124 Uiso 1 1 calc R . .
C133 C 0.18340(6) -0.36648(7) 0.12800(5) 0.095 Uani 1 1 d . . .
C134 C 0.19312(7) -0.33233(7) 0.13230(5) 0.108 Uani 1 1 d . . .
H134 H 0.2131 -0.3251 0.1294 0.129 Uiso 1 1 calc R . .
C135 C 0.17381(7) -0.31006(7) 0.14058(6) 0.109 Uani 1 1 d . . .
H135 H 0.1804 -0.2870 0.1431 0.130 Uiso 1 1 calc R . .
C136 C 0.22999(7) -0.38645(8) 0.11094(6) 0.113 Uani 1 1 d . . .
C137 C 0.26836(8) -0.42004(9) 0.09322(8) 0.133 Uani 1 1 d . . .
C138 C 0.29294(8) -0.39805(10) 0.09954(9) 0.163 Uani 1 1 d . . .
H138 H 0.2909 -0.3794 0.1096 0.196 Uiso 1 1 calc R . .
C139 C 0.32101(10) -0.40359(12) 0.09083(11) 0.202 Uani 1 1 d . . .
H139 H 0.3383 -0.3889 0.0953 0.242 Uiso 1 1 calc R . .
C140 C 0.32346(9) -0.43038(13) 0.07574(10) 0.190 Uani 1 1 d . . .
H140 H 0.3423 -0.4334 0.0695 0.228 Uiso 1 1 calc R . .
C141 C 0.29962(8) -0.45251(11) 0.06962(8) 0.149 Uani 1 1 d . . .
H141 H 0.3022 -0.4714 0.0598 0.179 Uiso 1 1 calc R . .
C142 C 0.27087(7) -0.44746(9) 0.07781(7) 0.128 Uani 1 1 d . . .
C143 C 0.23830(8) -0.48304(10) 0.04998(8) 0.141 Uani 1 1 d . . .
C144 C 0.19824(4) -0.51965(5) 0.02764(3) 0.148 Uani 1 1 d . . .
C145 C 0.20851(6) -0.51685(7) 0.00626(4) 0.198 Uani 1 1 d G . .
H145 H 0.2256 -0.5024 0.0045 0.237 Uiso 1 1 calc R . .
C146 C 0.19378(8) -0.53523(9) -0.01260(3) 0.245 Uani 1 1 d G . .
H146 H 0.2008 -0.5333 -0.0272 0.294 Uiso 1 1 calc R . .
C147 C 0.16879(8) -0.55640(9) -0.01007(5) 0.201 Uani 1 1 d G . .
C148 C 0.15851(6) -0.55920(7) 0.01131(5) 0.140 Uani 1 1 d G . .
H148 H 0.1414 -0.5737 0.0130 0.168 Uiso 1 1 calc R . .
C149 C 0.17324(5) -0.54082(6) 0.03016(4) 0.130 Uani 1 1 d G . .
H149 H 0.1662 -0.5427 0.0448 0.156 Uiso 1 1 calc R . .
C150 C 0.04418(6) -0.29078(7) 0.16650(5) 0.105 Uani 1 1 d . . .
C151 C 0.03327(7) -0.32377(7) 0.16069(5) 0.105 Uani 1 1 d . . .
H151 H 0.0468 -0.3402 0.1555 0.126 Uiso 1 1 calc R . .
C152 C 0.00230(7) -0.33277(8) 0.16256(6) 0.111 Uani 1 1 d . . .
H152 H -0.0047 -0.3555 0.1592 0.133 Uiso 1 1 calc R . .
C153 C -0.01806(6) -0.30865(7) 0.16932(5) 0.097 Uani 1 1 d . . .
C154 C -0.00712(7) -0.27548(8) 0.17502(7) 0.119 Uani 1 1 d . . .
H154 H -0.0207 -0.2589 0.1800 0.143 Uiso 1 1 calc R . .
C155 C 0.02391(7) -0.26668(8) 0.17339(6) 0.118 Uani 1 1 d . . .
H155 H 0.0310 -0.2440 0.1770 0.141 Uiso 1 1 calc R . .
C156 C -0.06540(7) -0.34465(7) 0.16609(5) 0.108 Uani 1 1 d . . .
C157 C -0.11629(8) -0.36975(7) 0.16860(6) 0.118 Uani 1 1 d . . .
C158 C -0.10686(9) -0.40386(9) 0.17214(8) 0.142 Uani 1 1 d . . .
H158 H -0.0853 -0.4087 0.1758 0.171 Uiso 1 1 calc R . .
C159 C -0.12757(9) -0.43072(9) 0.17057(9) 0.157 Uani 1 1 d . . .
H159 H -0.1205 -0.4537 0.1721 0.189 Uiso 1 1 calc R . .
C160 C -0.15862(11) -0.42341(10) 0.16683(10) 0.169 Uani 1 1 d . . .
H160 H -0.1730 -0.4419 0.1656 0.203 Uiso 1 1 calc R . .
C161 C -0.16983(9) -0.39079(9) 0.16476(9) 0.152 Uani 1 1 d . . .
H161 H -0.1915 -0.3866 0.1634 0.182 Uiso 1 1 calc R . .
C162 C -0.14830(8) -0.36296(9) 0.16474(7) 0.127 Uani 1 1 d . . .
C163 C -0.18508(8) -0.31888(9) 0.14830(8) 0.134 Uani 1 1 d . . .
C164 C -0.21173(4) -0.26596(5) 0.13270(4) 0.136 Uani 1 1 d . . .
C165 C -0.22836(5) -0.27978(6) 0.11270(4) 0.191 Uani 1 1 d G . .
H165 H -0.2256 -0.3032 0.1090 0.229 Uiso 1 1 calc R . .
C166 C -0.24895(7) -0.25939(9) 0.09820(4) 0.191 Uani 1 1 d G . .
H166 H -0.2603 -0.2688 0.0845 0.229 Uiso 1 1 calc R . .
C167 C -0.25291(7) -0.22518(8) 0.10369(6) 0.166 Uani 1 1 d G . .
C168 C -0.23629(6) -0.21136(6) 0.12369(6) 0.161 Uani 1 1 d G . .
H168 H -0.2390 -0.1880 0.1274 0.193 Uiso 1 1 calc R . .
C169 C -0.21570(5) -0.23175(5) 0.13819(4) 0.155 Uani 1 1 d G . .
H169 H -0.2043 -0.2223 0.1519 0.186 Uiso 1 1 calc R . .
C170 C 0.12293(7) -0.20414(7) 0.16738(5) 0.101 Uani 1 1 d . . .
C171 C 0.10300(7) -0.17924(7) 0.17275(5) 0.104 Uani 1 1 d . . .
H171 H 0.0828 -0.1858 0.1755 0.125 Uiso 1 1 calc R . .
C172 C 0.11115(7) -0.14471(7) 0.17435(5) 0.104 Uani 1 1 d . . .
H172 H 0.0970 -0.1282 0.1786 0.125 Uiso 1 1 calc R . .
C173 C 0.14049(6) -0.13471(7) 0.16968(4) 0.096 Uani 1 1 d . . .
C174 C 0.16059(7) -0.15978(7) 0.16440(5) 0.105 Uani 1 1 d . . .
H174 H 0.1807 -0.1534 0.1615 0.126 Uiso 1 1 calc R . .
C175 C 0.15243(7) -0.19375(8) 0.16321(6) 0.112 Uani 1 1 d . . .
H175 H 0.1669 -0.2104 0.1595 0.134 Uiso 1 1 calc R . .
C176 C 0.13409(7) -0.07227(7) 0.17246(5) 0.104 Uani 1 1 d . . .
C177 C 0.14041(4) -0.00908(4) 0.17360(3) 0.119 Uani 1 1 d . . .
C178 C 0.11813(5) -0.00229(6) 0.18783(4) 0.137 Uani 1 1 d G . .
H178 H 0.1088 -0.0206 0.1950 0.165 Uiso 1 1 calc R . .
C179 C 0.10954(6) 0.03133(7) 0.19156(6) 0.168 Uani 1 1 d G . .
H179 H 0.0943 0.0360 0.2013 0.202 Uiso 1 1 calc R . .
C180 C 0.12324(7) 0.05815(5) 0.18107(6) 0.186 Uani 1 1 d G . .
H180 H 0.1174 0.0811 0.1836 0.224 Uiso 1 1 calc R . .
C181 C 0.14552(7) 0.05135(4) 0.16684(6) 0.182 Uani 1 1 d G . .
H181 H 0.1549 0.0697 0.1597 0.218 Uiso 1 1 calc R . .
C182 C 0.15410(5) 0.01774(5) 0.16311(4) 0.127 Uani 1 1 d G . .
C183 C 0.18369(8) 0.03002(8) 0.13238(7) 0.140 Uani 1 1 d . . .
C184 C 0.22453(6) 0.03522(5) 0.10572(3) 0.148 Uani 1 1 d . . .
C185 C 0.21627(7) 0.06743(5) 0.09670(4) 0.179 Uani 1 1 d G . .
H185 H 0.1998 0.0798 0.1020 0.215 Uiso 1 1 calc R . .
C186 C 0.23205(10) 0.08157(7) 0.07990(5) 0.199 Uani 1 1 d G . .
H186 H 0.2264 0.1036 0.0737 0.239 Uiso 1 1 calc R . .
C187 C 0.25608(9) 0.06351(10) 0.07213(5) 0.231 Uani 1 1 d G . .
C188 C 0.26434(8) 0.03131(10) 0.08115(6) 0.286 Uani 1 1 d G . .
H188 H 0.2808 0.0190 0.0758 0.343 Uiso 1 1 calc R . .
C189 C 0.24857(7) 0.01716(6) 0.09794(5) 0.212 Uani 1 1 d G . .
H189 H 0.2542 -0.0049 0.1041 0.254 Uiso 1 1 calc R . .
C190 C 0.02244(7) -0.35107(7) 0.07328(5) 0.104 Uani 1 1 d . . .
C191 C -0.01547(7) -0.31119(7) 0.07095(5) 0.102 Uani 1 1 d . . .
C192 C 0.01045(7) -0.31773(7) 0.04089(6) 0.109 Uani 1 1 d . . .
C193 C 0.04209(7) -0.37674(7) 0.08684(5) 0.102 Uani 1 1 d . . .
C194 C 0.03911(7) -0.38497(7) 0.10872(5) 0.108 Uani 1 1 d . . .
H194 H 0.0225 -0.3749 0.1153 0.129 Uiso 1 1 calc R . .
C195 C 0.05873(7) -0.40719(7) 0.12238(5) 0.106 Uani 1 1 d . . .
H195 H 0.0559 -0.4121 0.1379 0.128 Uiso 1 1 calc R . .
C196 C 0.08354(6) -0.42256(7) 0.11222(5) 0.098 Uani 1 1 d . . .
C197 C 0.08621(8) -0.41472(8) 0.08964(5) 0.113 Uani 1 1 d . . .
H197 H 0.1024 -0.4248 0.0826 0.136 Uiso 1 1 calc R . .
C198 C 0.06611(7) -0.39274(8) 0.07723(5) 0.112 Uani 1 1 d . . .
H198 H 0.0684 -0.3881 0.0616 0.134 Uiso 1 1 calc R . .
C199 C 0.10842(7) -0.45300(7) 0.14669(5) 0.101 Uani 1 1 d . . .
C200 C 0.14159(9) -0.48924(7) 0.17521(5) 0.115 Uani 1 1 d . . .
C201 C 0.11960(12) -0.49609(9) 0.18998(6) 0.147 Uani 1 1 d . . .
H201 H 0.0984 -0.4899 0.1856 0.177 Uiso 1 1 calc R . .
C202 C 0.12924(13) -0.51218(10) 0.21127(6) 0.175 Uani 1 1 d . . .
H202 H 0.1147 -0.5164 0.2216 0.210 Uiso 1 1 calc R . .
C203 C 0.16003(15) -0.52192(11) 0.21730(7) 0.189 Uani 1 1 d . . .
H203 H 0.1663 -0.5332 0.2316 0.227 Uiso 1 1 calc R . .
C204 C 0.18103(12) -0.51554(10) 0.20306(6) 0.164 Uani 1 1 d . . .
H204 H 0.2020 -0.5224 0.2077 0.197 Uiso 1 1 calc R . .
C205 C 0.17330(10) -0.49944(8) 0.18209(5) 0.133 Uani 1 1 d . . .
C206 C 0.22484(8) -0.48958(8) 0.17361(6) 0.141 Uani 1 1 d . . .
C207 C 0.27414(4) -0.48538(4) 0.15528(4) 0.153 Uani 1 1 d . . .
C208 C 0.29504(5) -0.48843(7) 0.17557(4) 0.184 Uani 1 1 d G . .
H208 H 0.2876 -0.4918 0.1899 0.221 Uiso 1 1 calc R . .
C209 C 0.32682(5) -0.48653(8) 0.17487(6) 0.199 Uani 1 1 d G . .
H209 H 0.3411 -0.4886 0.1887 0.239 Uiso 1 1 calc R . .
C210 C 0.33770(4) -0.48157(8) 0.15388(8) 0.247 Uani 1 1 d G . .
C211 C 0.31680(6) -0.47852(9) 0.13359(6) 0.319 Uani 1 1 d G . .
H211 H 0.3242 -0.4751 0.1192 0.383 Uiso 1 1 calc R . .
C212 C 0.28501(6) -0.48042(7) 0.13428(4) 0.209 Uani 1 1 d G . .
H212 H 0.2707 -0.4783 0.1204 0.251 Uiso 1 1 calc R . .
C213 C -0.04016(7) -0.29339(8) 0.08289(5) 0.106 Uani 1 1 d . . .
C214 C -0.04498(8) -0.30175(8) 0.10515(6) 0.125 Uani 1 1 d . . .
H214 H -0.0337 -0.3201 0.1130 0.149 Uiso 1 1 calc R . .
C215 C -0.06608(8) -0.28365(8) 0.11601(5) 0.117 Uani 1 1 d . . .
H215 H -0.0694 -0.2900 0.1312 0.140 Uiso 1 1 calc R . .
C216 C -0.08262(7) -0.25589(7) 0.10481(5) 0.103 Uani 1 1 d . . .
C217 C -0.07784(7) -0.24708(7) 0.08267(5) 0.113 Uani 1 1 d . . .
H217 H -0.0890 -0.2285 0.0749 0.135 Uiso 1 1 calc R . .
C218 C -0.05665(7) -0.26556(7) 0.07194(5) 0.103 Uani 1 1 d . . .
H218 H -0.0532 -0.2592 0.0568 0.123 Uiso 1 1 calc R . .
C219 C -0.12072(7) -0.21071(7) 0.11000(5) 0.104 Uani 1 1 d . . .
C220 C -0.16228(7) -0.17523(9) 0.12341(6) 0.120 Uani 1 1 d . . .
C221 C -0.17745(8) -0.16690(10) 0.10102(6) 0.134 Uani 1 1 d . . .
H221 H -0.1724 -0.1787 0.0878 0.161 Uiso 1 1 calc R . .
C222 C -0.19978(10) -0.14123(10) 0.09869(7) 0.158 Uani 1 1 d . . .
H222 H -0.2090 -0.1343 0.0837 0.190 Uiso 1 1 calc R . .
C223 C -0.20867(10) -0.12578(11) 0.11756(8) 0.165 Uani 1 1 d . . .
H223 H -0.2248 -0.1091 0.1158 0.198 Uiso 1 1 calc R . .
C224 C -0.19439(9) -0.13437(10) 0.13889(7) 0.149 Uani 1 1 d . . .
H224 H -0.2006 -0.1233 0.1520 0.179 Uiso 1 1 calc R . .
C225 C -0.17081(8) -0.15886(8) 0.14239(6) 0.121 Uani 1 1 d . . .
C226 C -0.14986(9) -0.14563(10) 0.18261(6) 0.135 Uani 1 1 d . . .
C227 C -0.12147(4) -0.14391(5) 0.22299(3) 0.140 Uani 1 1 d . . .
C228 C -0.11782(6) -0.10857(5) 0.22449(4) 0.205 Uani 1 1 d G . .
H228 H -0.1248 -0.0946 0.2115 0.246 Uiso 1 1 calc R . .
C229 C -0.10389(8) -0.09371(6) 0.24504(5) 0.184 Uani 1 1 d G . .
H229 H -0.1014 -0.0696 0.2461 0.220 Uiso 1 1 calc R . .
C230 C -0.09361(8) -0.11420(9) 0.26408(4) 0.168 Uani 1 1 d G . .
C231 C -0.09726(7) -0.14954(9) 0.26258(4) 0.176 Uani 1 1 d G . .
H231 H -0.0902 -0.1635 0.2756 0.211 Uiso 1 1 calc R . .
C232 C -0.11119(6) -0.16440(6) 0.24204(4) 0.141 Uani 1 1 d G . .
H232 H -0.1137 -0.1886 0.2410 0.169 Uiso 1 1 calc R . .
C233 C 0.01673(7) -0.30795(7) 0.01798(5) 0.102 Uani 1 1 d . . .
C234 C -0.00026(7) -0.28234(7) 0.00544(5) 0.108 Uani 1 1 d . . .
H234 H -0.0173 -0.2724 0.0116 0.130 Uiso 1 1 calc R . .
C235 C 0.00645(7) -0.27106(7) -0.01508(5) 0.104 Uani 1 1 d . . .
H235 H -0.0052 -0.2527 -0.0227 0.125 Uiso 1 1 calc R . .
C236 C 0.03066(7) -0.28616(7) -0.02536(5) 0.098 Uani 1 1 d . . .
C237 C 0.04824(7) -0.31218(7) -0.01238(5) 0.108 Uani 1 1 d . . .
H237 H 0.0653 -0.3223 -0.0183 0.129 Uiso 1 1 calc R . .
C238 C 0.04116(7) -0.32282(7) 0.00827(5) 0.109 Uani 1 1 d . . .
H238 H 0.0530 -0.3407 0.0163 0.130 Uiso 1 1 calc R . .
C239 C 0.06007(8) -0.28281(8) -0.05823(5) 0.114 Uani 1 1 d . . .
C240 C 0.08110(9) -0.26697(8) -0.09365(6) 0.126 Uani 1 1 d . . .
C241 C 0.09799(10) -0.29734(10) -0.09568(8) 0.165 Uani 1 1 d . . .
H241 H 0.0956 -0.3164 -0.0860 0.198 Uiso 1 1 calc R . .
C242 C 0.11852(10) -0.29904(11) -0.11223(8) 0.179 Uani 1 1 d . . .
H242 H 0.1315 -0.3185 -0.1128 0.215 Uiso 1 1 calc R . .
C243 C 0.11970(11) -0.27290(12) -0.12737(7) 0.191 Uani 1 1 d . . .
H243 H 0.1316 -0.2755 -0.1397 0.229 Uiso 1 1 calc R . .
C244 C 0.10426(9) -0.24329(11) -0.12527(7) 0.149 Uani 1 1 d . . .
H244 H 0.1071 -0.2246 -0.1351 0.179 Uiso 1 1 calc R . .
C245 C 0.08434(9) -0.23979(10) -0.10901(6) 0.135 Uani 1 1 d . . .
C246 C 0.07783(10) -0.17701(10) -0.11113(6) 0.136 Uani 1 1 d . . .
C247 C 0.06157(5) -0.11672(5) -0.10935(4) 0.147 Uani 1 1 d . . .
C248 C 0.08927(5) -0.10163(6) -0.11332(6) 0.193 Uani 1 1 d G . .
H248 H 0.1069 -0.1155 -0.1147 0.231 Uiso 1 1 calc R . .
C249 C 0.09123(7) -0.06624(6) -0.11529(8) 0.261 Uani 1 1 d G . .
H249 H 0.1102 -0.0559 -0.1180 0.313 Uiso 1 1 calc R . .
C250 C 0.06549(8) -0.04593(5) -0.11328(7) 0.187 Uani 1 1 d G . .
C251 C 0.03778(7) -0.06102(5) -0.10931(6) 0.141 Uani 1 1 d G . .
H251 H 0.0202 -0.0471 -0.1079 0.169 Uiso 1 1 calc R . .
C252 C 0.03582(5) -0.09642(6) -0.10734(5) 0.125 Uani 1 1 d G . .
H252 H 0.0169 -0.1067 -0.1046 0.151 Uiso 1 1 calc R . .
C262 C 0.55248(17) 0.86454(11) 0.14614(7) 0.208 Uani 1 1 d . . .
C263 C 0.54770(14) 0.89800(14) 0.15455(9) 0.190 Uani 1 1 d . . .
C264 C 0.55115(15) 0.92474(12) 0.13496(9) 0.202 Uani 1 1 d . . .
C265 C 0.53762(19) 0.95958(17) 0.14401(13) 0.267 Uani 1 1 d . . .
C266 C 0.58182(15) 0.84406(12) 0.18370(8) 0.185 Uani 1 1 d . . .
C267 C 0.61596(15) 0.84860(15) 0.17781(10) 0.211 Uani 1 1 d . . .
C268 C 0.6438(2) 0.85126(16) 0.19983(10) 0.277 Uani 1 1 d . . .
C270 C 0.56328(13) 0.80158(10) 0.15149(7) 0.156 Uani 1 1 d . . .
C271 C 0.5637(2) 0.77125(15) 0.16541(10) 0.230 Uani 1 1 d . . .
C272 C 0.58657(16) 0.74574(13) 0.15826(10) 0.203 Uani 1 1 d . . .
C273 C 0.6162(2) 0.7540(2) 0.16810(15) 0.287 Uani 1 1 d . . .
C274 C 0.52527(12) 0.83421(13) 0.17229(9) 0.172 Uani 1 1 d . . .
C275 C 0.49878(13) 0.82120(19) 0.15586(9) 0.224 Uani 1 1 d . . .
C276 C 0.47143(18) 0.8148(3) 0.16955(11) 0.383 Uani 1 1 d . . .
C277 C 0.4649(2) 0.7746(3) 0.17108(18) 0.439 Uani 1 1 d . . .
C278 C 0.21921(11) 0.41582(12) 0.13068(8) 0.164 Uani 1 1 d . . .
C279 C 0.24932(13) 0.41637(17) 0.14631(13) 0.227 Uani 1 1 d . . .
C280 C 0.24381(15) 0.42559(14) 0.16995(10) 0.201 Uani 1 1 d . . .
C281 C 0.23282(19) 0.3987(2) 0.18384(14) 0.274 Uani 1 1 d . . .
C282 C 0.24431(10) 0.39745(15) 0.09658(11) 0.193 Uani 1 1 d . . .
C283 C 0.24602(13) 0.43249(14) 0.08570(14) 0.252 Uani 1 1 d . . .
C284 C 0.27593(17) 0.43531(17) 0.07391(17) 0.276 Uani 1 1 d . . .
C285 C 0.3002(2) 0.4490(3) 0.0953(2) 0.396 Uani 1 1 d . . .
C286 C 0.18713(10) 0.39410(14) 0.09401(9) 0.200 Uani 1 1 d . . .
C287 C 0.18107(13) 0.37347(12) 0.07389(11) 0.190 Uani 1 1 d . . .
C288 C 0.14829(12) 0.37613(13) 0.06285(10) 0.191 Uani 1 1 d . . .
C289 C 0.1459(2) 0.35552(15) 0.03844(13) 0.243 Uani 1 1 d . . .
C290 C 0.22067(11) 0.35295(12) 0.11915(9) 0.171 Uani 1 1 d . . .
C291 C 0.19532(13) 0.33974(11) 0.13417(11) 0.213 Uani 1 1 d D . .
C292 C 0.20450(15) 0.30382(10) 0.14420(10) 0.199 Uani 1 1 d D . .
C294 C 0.27119(11) 0.03151(12) 0.18249(9) 0.164 Uani 1 1 d . . .
C295 C 0.27035(15) 0.06132(14) 0.16626(13) 0.237 Uani 1 1 d . . .
C296 C 0.23883(14) 0.07844(13) 0.16584(10) 0.196 Uani 1 1 d . . .
C297 C 0.2373(3) 0.09993(17) 0.18395(16) 0.301 Uani 1 1 d . . .
C298 C 0.31527(10) 0.05282(12) 0.21341(9) 0.167 Uani 1 1 d . . .
C299 C 0.29462(14) 0.06111(18) 0.23217(12) 0.213 Uani 1 1 d . . .
C300 C 0.30365(16) 0.09613(16) 0.24713(12) 0.252 Uani 1 1 d . . .
C302 C 0.30210(10) -0.00984(10) 0.20926(9) 0.177 Uani 1 1 d . . .
C303 C 0.33053(14) -0.02251(13) 0.22194(10) 0.187 Uani 1 1 d . . .
C304 C 0.32263(14) -0.05149(12) 0.23819(9) 0.188 Uani 1 1 d . . .
C305 C 0.35550(18) -0.06709(15) 0.24723(14) 0.248 Uani 1 1 d . . .
C306 C 0.32802(12) 0.01865(12) 0.17867(8) 0.167 Uani 1 1 d . . .
C307 C 0.31996(10) -0.00695(13) 0.16069(8) 0.203 Uani 1 1 d D . .
C308 C 0.34568(11) -0.00503(14) 0.14493(8) 0.284 Uani 1 1 d D . .
C309 C 0.3315(2) 0.02263(15) 0.12717(11) 0.332 Uani 1 1 d D . .
C311 C 0.43696(17) 0.1444(2) 0.51766(12) 0.350 Uani 1 1 d . . .
C315 C 0.3970(3) 0.09636(19) 0.60428(11) 0.360 Uani 1 1 d . . .
O68 O 0.34580(16) 0.1964(3) 0.58590(18) 0.582 Uani 1 1 d . . .
C320 C 0.3671(3) 0.2157(2) 0.50813(16) 0.390 Uani 1 1 d . . .
C323 C 0.52728(18) 0.43969(14) 0.6093(2) 0.623 Uani 1 1 d . . .
C324 C 0.45345(19) 0.4056(2) 0.5775(2) 0.445 Uani 1 1 d . . .
O74 O 0.42837(14) 0.41116(11) 0.59212(12) 0.332 Uani 1 1 d . U .
C326 C 0.3888(2) 0.4074(2) 0.6259(3) 0.431 Uani 1 1 d . . .
C328 C 0.40638(14) 0.39393(17) 0.63119(16) 0.370 Uani 1 1 d . . .
C329 C 0.4134(2) 0.3799(2) 0.6640(3) 0.465 Uani 1 1 d . . .
O82 O 0.39534(12) -0.13199(16) 0.29209(12) 0.784 Uani 1 1 d . . .
O81 O 0.38558(15) -0.20529(16) 0.28250(7) 0.374 Uani 1 1 d . . .
O80 O 0.41726(15) -0.24063(14) 0.26320(10) 0.368 Uani 1 1 d . . .
C338 C 0.4547(2) -0.25155(16) 0.24685(13) 0.323 Uani 1 1 d . . .
C340 C 0.5176(2) -0.1921(4) 0.26515(18) 0.511 Uani 1 1 d . . .
C427 C 0.6818(3) 0.4074(3) 0.19468(14) 0.439 Uani 1 1 d . . .
C426 C 0.71753(13) 0.39955(17) 0.18227(10) 0.631 Uani 1 1 d D . .
K1 K 0.38084(8) 0.15514(7) 0.55611(4) 0.380 Uani 1 1 d . . .
K2 K 0.46311(5) 0.42467(6) 0.63670(5) 0.373 Uani 1 1 d . . .
K3 K 0.44298(5) -0.16861(7) 0.26852(6) 0.386 Uani 1 1 d . . .
K4 K 0.2500 0.2500 0.2500 0.167 Uani 1 2 d S T P
N77 N 0.50867(9) 0.09781(14) 0.43821(6) 1.192 Uani 1 1 d D . .
N19 N 0.04360(5) -0.14415(6) 0.10516(4) 0.102 Uani 1 1 d . . .
N20 N -0.00162(5) -0.16588(6) 0.08171(4) 0.101 Uani 1 1 d . . .
N21 N 0.04054(5) -0.14461(6) 0.06445(4) 0.103 Uani 1 1 d . . .
N22 N 0.17791(5) -0.08486(6) 0.09526(4) 0.097 Uani 1 1 d . . .
H22 H 0.1858 -0.0794 0.1095 0.116 Uiso 1 1 calc R . .
N23 N 0.22661(6) -0.07033(7) 0.08788(4) 0.117 Uani 1 1 d . . .
H23 H 0.2301 -0.0682 0.1030 0.140 Uiso 1 1 calc R . .
N24 N 0.28608(6) -0.07125(7) 0.11153(4) 0.120 Uani 1 1 d . . .
H24 H 0.2722 -0.0643 0.1201 0.144 Uiso 1 1 calc R . .
N25 N 0.31019(6) -0.09507(8) 0.14514(5) 0.124 Uani 1 1 d . . .
H25 H 0.2942 -0.0862 0.1508 0.149 Uiso 1 1 calc R . .
N26 N 0.39438(11) -0.16132(15) 0.21296(10) 0.308 Uani 1 1 d . . .
N27 N -0.03857(5) -0.19686(6) 0.18195(4) 0.098 Uani 1 1 d . . .
H27 H -0.0571 -0.2062 0.1787 0.118 Uiso 1 1 calc R . .
N28 N -0.04689(6) -0.20616(6) 0.21913(4) 0.106 Uani 1 1 d . . .
H28 H -0.0645 -0.2153 0.2125 0.128 Uiso 1 1 calc R . .
N29 N -0.07648(7) -0.25290(7) 0.24335(5) 0.125 Uani 1 1 d . . .
H29 H -0.0855 -0.2480 0.2292 0.150 Uiso 1 1 calc R . .
N30 N -0.09972(7) -0.30453(7) 0.23636(4) 0.125 Uani 1 1 d . . .
H30 H -0.1090 -0.2946 0.2237 0.150 Uiso 1 1 calc R . .
N31 N -0.12592(14) -0.44655(9) 0.23912(8) 0.211 Uani 1 1 d . . .
N32 N -0.04380(5) -0.20387(5) -0.02525(4) 0.096 Uani 1 1 d . . .
H32 H -0.0336 -0.1974 -0.0365 0.115 Uiso 1 1 calc R . .
N33 N -0.07370(6) -0.23240(6) -0.05398(4) 0.103 Uani 1 1 d . . .
H33 H -0.0597 -0.2250 -0.0623 0.124 Uiso 1 1 calc R . .
N34 N -0.06691(8) -0.26668(6) -0.09435(4) 0.128 Uani 1 1 d . . .
H34 H -0.0554 -0.2482 -0.0913 0.153 Uiso 1 1 calc R . .
N35 N -0.02793(9) -0.28185(7) -0.11428(5) 0.145 Uani 1 1 d . . .
H35 H -0.0196 -0.2626 -0.1085 0.174 Uiso 1 1 calc R . .
N36 N 0.04467(11) -0.34938(10) -0.17398(7) 0.418 Uani 1 1 d D . .
N37 N 0.08411(5) -0.24840(6) 0.16817(5) 0.108 Uani 1 1 d . . .
N38 N 0.13372(5) -0.26231(6) 0.15783(5) 0.109 Uani 1 1 d . . .
N39 N 0.09425(5) -0.30501(6) 0.15633(4) 0.099 Uani 1 1 d . . .
N40 N 0.20078(5) -0.39172(5) 0.11873(4) 0.097 Uani 1 1 d . . .
H40 H 0.1930 -0.4126 0.1176 0.116 Uiso 1 1 calc R . .
N41 N 0.23977(6) -0.41584(7) 0.10182(5) 0.121 Uani 1 1 d . . .
H41 H 0.2273 -0.4337 0.1012 0.145 Uiso 1 1 calc R . .
N42 N 0.24559(6) -0.46964(7) 0.07134(5) 0.122 Uani 1 1 d . . .
H42 H 0.2338 -0.4751 0.0819 0.146 Uiso 1 1 calc R . .
N43 N 0.21181(6) -0.50272(7) 0.04812(5) 0.128 Uani 1 1 d . . .
H43 H 0.2026 -0.5050 0.0605 0.153 Uiso 1 1 calc R . .
N44 N 0.15431(11) -0.57763(17) -0.02852(8) 0.280 Uani 1 1 d . . .
N45 N -0.04935(5) -0.31406(6) 0.17088(4) 0.102 Uani 1 1 d . . .
H45 H -0.0599 -0.2966 0.1753 0.122 Uiso 1 1 calc R . .
N46 N -0.09555(5) -0.34212(6) 0.17036(4) 0.106 Uani 1 1 d . . .
H46 H -0.1022 -0.3220 0.1744 0.127 Uiso 1 1 calc R . .
N47 N -0.15878(6) -0.32905(7) 0.16223(6) 0.129 Uani 1 1 d . . .
H47 H -0.1476 -0.3132 0.1702 0.155 Uiso 1 1 calc R . .
N48 N -0.18881(6) -0.28373(7) 0.14767(6) 0.133 Uani 1 1 d . . .
H48 H -0.1759 -0.2715 0.1574 0.160 Uiso 1 1 calc R . .
N49 N -0.27553(9) -0.20270(12) 0.09014(7) 0.193 Uani 1 1 d . . .
N50 N 0.15142(5) -0.10090(5) 0.16979(4) 0.097 Uani 1 1 d . . .
H50 H 0.1710 -0.0978 0.1680 0.116 Uiso 1 1 calc R . .
N51 N 0.15108(6) -0.04294(5) 0.17058(4) 0.108 Uani 1 1 d . . .
H51 H 0.1701 -0.0453 0.1672 0.129 Uiso 1 1 calc R . .
N52 N 0.17839(6) 0.01073(6) 0.15008(5) 0.121 Uani 1 1 d . . .
H52 H 0.1904 -0.0071 0.1539 0.145 Uiso 1 1 calc R . .
N53 N 0.20976(7) 0.01918(6) 0.12282(5) 0.134 Uani 1 1 d . . .
H53 H 0.2181 -0.0003 0.1282 0.160 Uiso 1 1 calc R . .
N54 N 0.26975(12) 0.07978(9) 0.05406(8) 0.432 Uani 1 1 d D . .
N55 N 0.00006(5) -0.33612(6) 0.08391(4) 0.104 Uani 1 1 d . . .
N56 N 0.02806(6) -0.34340(6) 0.05213(4) 0.111 Uani 1 1 d . . .
N57 N -0.01168(6) -0.30098(6) 0.05066(4) 0.101 Uani 1 1 d . . .
N58 N 0.10526(5) -0.44535(5) 0.12394(4) 0.100 Uani 1 1 d . . .
H58 H 0.1180 -0.4556 0.1157 0.120 Uiso 1 1 calc R . .
N59 N 0.13333(6) -0.47454(6) 0.15307(4) 0.106 Uani 1 1 d . . .
H59 H 0.1451 -0.4796 0.1425 0.127 Uiso 1 1 calc R . .
N60 N 0.19420(7) -0.49460(6) 0.16668(4) 0.126 Uani 1 1 d . . .
H60 H 0.1873 -0.4948 0.1518 0.151 Uiso 1 1 calc R . .
N61 N 0.24119(6) -0.48717(7) 0.15498(5) 0.135 Uani 1 1 d . . .
H61 H 0.2299 -0.4867 0.1412 0.162 Uiso 1 1 calc R . .
N62 N 0.37139(9) -0.47948(15) 0.15345(6) 0.429 Uani 1 1 d D . .
N63 N -0.10273(5) -0.23921(6) 0.11765(4) 0.100 Uani 1 1 d . . .
H63 H -0.1042 -0.2472 0.1315 0.120 Uiso 1 1 calc R . .
N64 N -0.13871(5) -0.20156(6) 0.12630(4) 0.105 Uani 1 1 d . . .
H64 H -0.1357 -0.2125 0.1396 0.126 Uiso 1 1 calc R . .
N65 N -0.15616(6) -0.16817(7) 0.16480(5) 0.125 Uani 1 1 d . . .
H65 H -0.1509 -0.1897 0.1673 0.150 Uiso 1 1 calc R . .
N66 N -0.13440(7) -0.16105(7) 0.20235(5) 0.131 Uani 1 1 d . . .
H66 H -0.1324 -0.1835 0.2021 0.157 Uiso 1 1 calc R . .
N67 N -0.07903(10) -0.10084(10) 0.28602(8) 0.188 Uani 1 1 d . . .
N68 N 0.03586(5) -0.27307(5) -0.04620(4) 0.099 Uani 1 1 d . . .
H68A H 0.0229 -0.2572 -0.0526 0.119 Uiso 1 1 calc R . .
N69 N 0.05971(6) -0.26353(6) -0.07775(4) 0.114 Uani 1 1 d . . .
H69A H 0.0451 -0.2479 -0.0806 0.137 Uiso 1 1 calc R . .
N70 N 0.06623(7) -0.20940(7) -0.10741(5) 0.124 Uani 1 1 d . . .
H70 H 0.0473 -0.2113 -0.1040 0.149 Uiso 1 1 calc R . .
N71 N 0.05678(7) -0.15201(7) -0.10714(5) 0.125 Uani 1 1 d . . .
H71A H 0.0391 -0.1587 -0.1029 0.150 Uiso 1 1 calc R . .
N72 N 0.06592(12) -0.01041(10) -0.11681(12) 0.298 Uani 1 1 d . . .
N7AA N 0.55688(11) 0.83539(11) 0.16372(6) 0.177 Uani 1 1 d . . .
N75 N 0.21800(9) 0.38965(8) 0.11007(8) 0.181 Uani 1 1 d . . .
N76 N 0.30473(8) 0.02398(9) 0.19536(7) 0.172 Uani 1 1 d . . .
O13 O 0.18881(6) -0.08523(8) 0.05832(3) 0.150 Uani 1 1 d . . .
O14 O 0.33180(6) -0.10038(10) 0.11201(5) 0.176 Uani 1 1 d . . .
O15 O 0.41680(10) -0.17562(14) 0.20668(8) 0.361 Uani 1 1 d . . .
O16 O 0.38986(9) -0.16135(11) 0.23238(7) 0.238 Uani 1 1 d . . .
O17 O -0.00037(5) -0.18322(6) 0.21191(4) 0.125 Uani 1 1 d . . .
O18 O -0.07026(8) -0.29513(7) 0.27130(4) 0.153 Uani 1 1 d . . .
O19 O -0.10863(15) -0.46474(9) 0.25219(9) 0.275 Uani 1 1 d . . .
O20 O -0.14725(10) -0.45776(9) 0.22673(7) 0.208 Uani 1 1 d . . .
O21 O -0.08591(5) -0.23430(6) -0.01734(4) 0.130 Uani 1 1 d . . .
O22 O -0.06827(8) -0.31888(6) -0.11165(4) 0.170 Uani 1 1 d . . .
O23 O 0.03223(10) -0.37512(8) -0.18299(8) 0.366 Uani 1 1 d D . .
O24 O 0.06541(11) -0.33245(14) -0.17954(17) 0.697 Uani 1 1 d D . .
O25 O 0.24393(5) -0.35996(5) 0.11281(5) 0.150 Uani 1 1 d . . .
O26 O 0.25268(7) -0.47738(9) 0.03383(5) 0.181 Uani 1 1 d . . .
O27 O 0.16446(11) -0.57892(18) -0.04636(7) 0.329 Uani 1 1 d . . .
O28 O 0.13221(9) -0.59523(12) -0.02648(6) 0.258 Uani 1 1 d . . .
O29 O -0.05380(5) -0.37021(5) 0.15872(4) 0.124 Uani 1 1 d . . .
O30 O -0.20423(6) -0.33865(6) 0.13740(5) 0.147 Uani 1 1 d . . .
O31 O -0.28796(12) -0.21571(12) 0.07187(9) 0.287 Uani 1 1 d . . .
O32 O -0.27861(8) -0.17386(10) 0.09484(8) 0.213 Uani 1 1 d . . .
O33 O 0.10704(5) -0.07237(6) 0.17609(5) 0.132 Uani 1 1 d . . .
O34 O 0.16884(6) 0.05511(6) 0.12411(6) 0.173 Uani 1 1 d . . .
O35 O 0.25973(13) 0.10704(8) 0.04611(7) 0.413 Uani 1 1 d D . .
O36 O 0.29207(11) 0.06353(11) 0.05013(11) 0.781 Uani 1 1 d D . .
O37 O 0.09141(6) -0.44301(6) 0.16044(4) 0.129 Uani 1 1 d . . .
O38 O 0.23764(7) -0.48643(7) 0.19312(4) 0.177 Uani 1 1 d . . .
O39 O 0.38789(8) -0.47912(12) 0.17212(6) 0.350 Uani 1 1 d D . .
O40 O 0.37865(13) -0.4794(3) 0.13423(6) 0.850 Uani 1 1 d D . .
O41 O -0.12094(5) -0.19673(5) 0.09183(4) 0.124 Uani 1 1 d . . .
O42 O -0.15913(7) -0.11579(6) 0.18278(5) 0.158 Uani 1 1 d . . .
O43 O -0.07111(11) -0.11798(10) 0.30268(6) 0.217 Uani 1 1 d . . .
O44 O -0.07355(14) -0.07015(11) 0.28610(8) 0.275 Uani 1 1 d . . .
O45 O 0.07934(6) -0.30496(6) -0.05186(4) 0.152 Uani 1 1 d . . .
O46 O 0.10451(7) -0.17123(8) -0.11528(6) 0.176 Uani 1 1 d . . .
O47 O 0.08938(11) 0.00263(10) -0.12091(11) 0.335 Uani 1 1 d . . .
O48 O 0.04463(10) 0.00749(8) -0.11396(8) 0.234 Uani 1 1 d . . .
O49 O 0.20564(4) -0.09483(4) 0.14322(3) 0.099 Uani 1 1 d . . .
O50 O 0.25778(4) -0.08416(4) 0.16661(3) 0.102 Uani 1 1 d . . .
O51 O 0.21353(4) -0.04406(4) 0.16952(3) 0.104 Uani 1 1 d . . .
O52 O 0.23800(5) -0.04524(5) 0.13337(3) 0.111 Uani 1 1 d . . .
O65 O 0.3974(3) 0.18199(18) 0.51464(10) 0.424 Uani 1 1 d . . .
O66 O 0.3449(2) 0.2227(2) 0.53890(17) 0.442 Uani 1 1 d . . .
O67 O 0.3671(2) 0.13795(15) 0.59839(8) 0.385 Uani 1 1 d . U .
O69 O 0.42270(17) 0.09810(12) 0.58180(7) 0.398 Uani 1 1 d D . .
O70 O 0.44126(11) 0.12376(14) 0.54547(7) 0.398 Uani 1 1 d D . .
O72 O 0.52709(14) 0.44777(14) 0.6514(2) 0.523 Uani 1 1 d . . .
O73 O 0.48925(12) 0.42174(10) 0.59112(15) 0.373 Uani 1 1 d . . .
C325 C 0.39783(14) 0.39742(16) 0.5943(2) 0.338 Uani 1 1 d . U .
O76 O 0.45590(18) 0.40279(18) 0.68765(16) 0.547 Uani 1 1 d . . .
O78 O 0.50598(16) -0.1442(3) 0.27228(14) 0.591 Uani 1 1 d . . .
O79 O 0.48298(12) -0.21606(15) 0.25328(10) 0.405 Uani 1 1 d . . .
C337 C 0.4275(4) -0.2847(5) 0.25204(18) 0.542 Uani 1 1 d . . .
O86 O 0.2573(3) 0.1992(2) 0.19992(16) 0.572 Uani 1 1 d . . .
O85 O 0.2949(4) 0.2804(3) 0.21572(17) 0.724 Uani 1 1 d . . .
C410 C 0.55176(18) 0.1058(3) 0.40368(10) 0.513 Uani 1 1 d D . .
P1 P 0.22866(2) -0.06733(2) 0.15285(2) 0.096 Uani 1 1 d . . .
C412 C 0.80704(18) 0.3666(5) 0.21791(15) 0.918 Uani 1 1 d D . .
N78 N 0.77987(10) 0.37231(9) 0.19947(11) 0.772 Uani 1 1 d D . .
C402 C 0.48474(15) 0.12790(11) 0.43412(16) 0.706 Uani 1 1 d D . .
C407 C 0.52862(18) 0.0672(2) 0.48836(9) 0.436 Uani 1 1 d D . .
C406 C 0.5183(4) 0.0820(2) 0.46281(7) 0.976 Uani 1 1 d D U .
C401 C 0.49846(10) 0.08589(17) 0.41338(6) 0.436 Uani 1 1 d D . .
C411 C 0.80193(18) 0.39799(18) 0.21242(16) 0.507 Uani 1 1 d D U .
C403 C 0.47070(19) 0.16126(12) 0.44420(12) 0.553 Uani 1 1 d D . .
C425 C 0.7689(3) 0.33509(12) 0.1970(2) 0.492 Uani 1 1 d D . .
C400 C 0.53344(8) 0.0913(3) 0.42287(7) 1.261 Uani 1 1 d D . .
C409 C 0.47835(16) 0.0808(2) 0.38904(9) 0.452 Uani 1 1 d D . .
C421 C 0.75114(10) 0.39387(13) 0.19463(11) 0.525 Uani 1 1 d D . .
C435 C 0.4482(2) 0.0493(3) 0.3493(2) 0.369 Uani 1 1 d . . .
N82 N 0.37295(17) 0.02063(11) 0.93471(7) 0.776 Uani 1 1 d D . .
C440 C 0.3546(2) 0.0880(2) 0.95234(14) 0.363 Uani 1 1 d . . .
C442 C 0.38964(16) -0.01295(15) 0.89477(9) 0.403 Uani 1 1 d D . .
C441 C 0.37230(18) -0.00607(15) 0.91600(8) 0.645 Uani 1 1 d D U .
C443 C 0.3616(2) 0.0141(3) 0.95735(9) 0.584 Uani 1 1 d D . .
C444 C 0.3735(2) 0.0530(2) 0.95999(13) 0.299 Uani 1 1 d . . .
O83 O 0.4528(3) -0.0929(2) 0.28861(16) 0.625 Uani 1 1 d . . .
C1AA C 0.2921(3) 0.2229(2) 0.21191(17) 0.398 Uani 1 1 d . . .
C0AA C 0.3259(2) 0.2362(3) 0.2619(2) 0.425 Uani 1 1 d . . .
N5 N 0.25269(5) -0.15246(6) 0.18005(4) 0.104 Uani 1 1 d . . .
H5 H 0.2495 -0.1310 0.1756 0.125 Uiso 1 1 calc R . .
O1 O 0.24277(6) -0.20777(5) 0.16879(4) 0.132 Uani 1 1 d . . .
N4 N 0.23076(5) -0.16467(5) 0.14306(4) 0.097 Uani 1 1 d . . .
H4 H 0.2307 -0.1422 0.1416 0.117 Uiso 1 1 calc R . .
N7 N 0.23240(6) -0.04738(6) 0.21671(4) 0.107 Uani 1 1 d . . .
H7 H 0.2292 -0.0472 0.2015 0.128 Uiso 1 1 calc R . .
C18 C 0.22501(7) -0.01743(8) 0.22811(5) 0.108 Uani 1 1 d . . .
N6 N 0.25420(6) -0.09978(6) 0.21237(4) 0.109 Uani 1 1 d . . .
H6 H 0.2518 -0.0943 0.1976 0.131 Uiso 1 1 calc R . .
C17 C 0.24415(8) -0.07692(8) 0.22734(5) 0.112 Uani 1 1 d . . .
C11 C 0.26788(7) -0.15794(7) 0.20260(5) 0.110 Uani 1 1 d . . .
C19 C 0.20689(7) 0.00655(8) 0.21467(5) 0.117 Uani 1 1 d . . .
H19 H 0.1999 0.0020 0.1988 0.140 Uiso 1 1 calc R . .
C8 C 0.21841(7) -0.21927(7) 0.12237(6) 0.114 Uani 1 1 d . . .
H8 H 0.2265 -0.2324 0.1356 0.137 Uiso 1 1 calc R . .
C7 C 0.21896(7) -0.18335(7) 0.12340(5) 0.102 Uani 1 1 d . . .
C16 C 0.26820(7) -0.13162(8) 0.21901(5) 0.112 Uani 1 1 d . . .
C10 C 0.24238(7) -0.17715(7) 0.16434(5) 0.106 Uani 1 1 d . . .
C15 C 0.28458(9) -0.13687(9) 0.24112(6) 0.143 Uani 1 1 d . . .
H15 H 0.2861 -0.1186 0.2520 0.172 Uiso 1 1 calc R . .
C12 C 0.28320(9) -0.18878(8) 0.20928(6) 0.134 Uani 1 1 d . . .
H12 H 0.2838 -0.2065 0.1982 0.160 Uiso 1 1 calc R . .
C14 C 0.29851(11) -0.16753(10) 0.24758(7) 0.172 Uani 1 1 d . . .
H14 H 0.3089 -0.1707 0.2629 0.207 Uiso 1 1 calc R . .
C13 C 0.29735(11) -0.19367(10) 0.23166(7) 0.169 Uani 1 1 d . . .
H13 H 0.3064 -0.2152 0.2362 0.203 Uiso 1 1 calc R . .
O9 O 0.05688(6) -0.10572(5) -0.01743(4) 0.131 Uani 1 1 d . . .
C31 C 0.10172(3) -0.50761(3) 0.03716(3) 0.107 Uani 1 1 d . . .
C36 C 0.09908(5) -0.53732(4) 0.04985(3) 0.118 Uani 1 1 d G . .
C35 C 0.08195(6) -0.56488(4) 0.03975(4) 0.140 Uani 1 1 d G . .
H35A H 0.0801 -0.5852 0.0484 0.169 Uiso 1 1 calc R . .
C32 C 0.06746(6) -0.56273(5) 0.01696(5) 0.161 Uani 1 1 d G . .
H32A H 0.0558 -0.5816 0.0101 0.193 Uiso 1 1 calc R . .
C34 C 0.07011(7) -0.53303(6) 0.00427(4) 0.175 Uani 1 1 d G . .
H34A H 0.0602 -0.5316 -0.0113 0.210 Uiso 1 1 calc R . .
C33 C 0.08723(5) -0.50547(5) 0.01436(3) 0.138 Uani 1 1 d G . .
H33A H 0.0890 -0.4852 0.0057 0.165 Uiso 1 1 calc R . .
N14 N 0.05452(5) -0.15919(5) -0.03333(4) 0.101 Uani 1 1 d . . .
H14A H 0.0449 -0.1718 -0.0446 0.121 Uiso 1 1 calc R . .
C48 C 0.08239(3) -0.21012(3) -0.02154(2) 0.115 Uani 1 1 d . . .
H48A H 0.0700 -0.2213 -0.0341 0.138 Uiso 1 1 calc R . .
C47 C 0.07833(4) -0.17536(3) -0.01779(3) 0.101 Uani 1 1 d G . .
C46 C 0.09641(5) -0.15898(4) 0.00057(3) 0.102 Uani 1 1 d G . .
H46A H 0.0936 -0.1352 0.0031 0.123 Uiso 1 1 calc R . .
C49 C 0.11856(5) -0.17737(5) 0.01518(3) 0.116 Uani 1 1 d G . .
H49 H 0.1309 -0.1662 0.0277 0.139 Uiso 1 1 calc R . .
C44 C 0.12263(4) -0.21213(5) 0.01143(3) 0.108 Uani 1 1 d G . .
C45 C 0.10454(4) -0.22851(3) -0.00693(3) 0.122 Uani 1 1 d G . .
H45A H 0.1073 -0.2523 -0.0095 0.147 Uiso 1 1 calc R . .
C50 C 0.04513(7) -0.12572(7) -0.03238(5) 0.103 Uani 1 1 d . . .
C21 C 0.21027(8) 0.04488(9) 0.24595(6) 0.126 Uani 1 1 d . . .
C9 C 0.20612(7) -0.23516(7) 0.10221(5) 0.109 Uani 1 1 d . . .
H9 H 0.2060 -0.2595 0.1017 0.131 Uiso 1 1 calc R . .
C22 C 0.22824(8) 0.02106(10) 0.26011(6) 0.132 Uani 1 1 d . . .
H22A H 0.2353 0.0264 0.2759 0.159 Uiso 1 1 calc R . .
C51 C 0.00993(4) -0.08403(3) -0.05477(3) 0.112 Uani 1 1 d . . .
C56 C -0.01894(4) -0.08073(4) -0.06836(4) 0.113 Uani 1 1 d G . .
C55 C -0.03117(5) -0.04837(5) -0.07387(5) 0.151 Uani 1 1 d G . .
H55 H -0.0509 -0.0461 -0.0832 0.182 Uiso 1 1 calc R . .
C54 C -0.01454(7) -0.01932(4) -0.06579(5) 0.169 Uani 1 1 d G . .
H54 H -0.0229 0.0028 -0.0696 0.203 Uiso 1 1 calc R . .
C52 C 0.01432(6) -0.02263(3) -0.05220(5) 0.167 Uani 1 1 d G . .
H52A H 0.0257 -0.0028 -0.0467 0.200 Uiso 1 1 calc R . .
C53 C 0.02656(5) -0.05498(4) -0.04669(4) 0.135 Uani 1 1 d G . .
H53A H 0.0463 -0.0572 -0.0374 0.162 Uiso 1 1 calc R . .
C4 C 0.19377(7) -0.21727(7) 0.08240(5) 0.108 Uani 1 1 d . . .
C6 C 0.20801(7) -0.16533(7) 0.10378(5) 0.107 Uani 1 1 d . . .
H6A H 0.2093 -0.1410 0.1041 0.128 Uiso 1 1 calc R . .
C23 C 0.23549(7) -0.00956(9) 0.25127(5) 0.117 Uani 1 1 d . . .
H23A H 0.2477 -0.0257 0.2608 0.141 Uiso 1 1 calc R . .
C20 C 0.19893(8) 0.03738(9) 0.22450(6) 0.120 Uani 1 1 d . . .
H20 H 0.1853 0.0529 0.2156 0.144 Uiso 1 1 calc R . .
C5 C 0.19539(8) -0.18100(7) 0.08388(6) 0.123 Uani 1 1 d . . .
H5A H 0.1875 -0.1675 0.0708 0.147 Uiso 1 1 calc R . .
O5 O 0.09882(5) -0.43637(5) 0.02412(4) 0.130 Uani 1 1 d . . .
N9 N 0.14012(5) -0.42644(5) 0.05263(4) 0.098 Uani 1 1 d . . .
H9A H 0.1525 -0.4362 0.0640 0.118 Uiso 1 1 calc R . .
N11 N 0.11463(6) -0.53971(6) 0.07274(4) 0.110 Uani 1 1 d . . .
H11 H 0.1310 -0.5265 0.0765 0.131 Uiso 1 1 calc R . .
O6 O 0.08327(5) -0.57976(6) 0.08613(5) 0.140 Uani 1 1 d . . .
N10 N 0.11993(5) -0.48033(5) 0.04761(4) 0.103 Uani 1 1 d . . .
H10 H 0.1335 -0.4851 0.0599 0.124 Uiso 1 1 calc R . .
O10 O -0.08454(6) -0.08803(6) -0.08181(5) 0.142 Uani 1 1 d . . .
O2 O 0.24555(7) -0.08221(6) 0.24829(4) 0.140 Uani 1 1 d . . .
N16 N -0.03509(6) -0.11032(6) -0.07712(4) 0.109 Uani 1 1 d . . .
H16 H -0.0241 -0.1290 -0.0785 0.131 Uiso 1 1 calc R . .
N15 N 0.02255(6) -0.11759(5) -0.05004(4) 0.106 Uani 1 1 d . . .
H15A H 0.0150 -0.1343 -0.0593 0.127 Uiso 1 1 calc R . .
N2 N 0.16157(6) -0.21469(6) 0.04516(4) 0.111 Uani 1 1 d . . .
C37 C 0.10649(7) -0.56099(7) 0.08973(6) 0.113 Uani 1 1 d . . .
C28 C 0.12756(7) -0.37162(7) 0.03115(5) 0.107 Uani 1 1 d . . .
H28A H 0.1120 -0.3821 0.0203 0.129 Uiso 1 1 calc R . .
N3 N 0.17761(6) -0.26882(6) 0.06201(4) 0.120 Uani 1 1 d . . .
N8 N 0.20281(8) 0.07731(8) 0.25684(5) 0.142 Uani 1 1 d . . .
O4 O 0.21209(8) 0.08273(8) 0.27672(6) 0.185 Uani 1 1 d . . .
C27 C 0.14466(7) -0.39123(7) 0.04875(5) 0.101 Uani 1 1 d . . .
C30 C 0.11804(7) -0.44687(7) 0.04011(5) 0.106 Uani 1 1 d . . .
C57 C -0.06683(8) -0.11213(8) -0.08371(5) 0.114 Uani 1 1 d . . .
C26 C 0.16817(8) -0.37489(7) 0.06322(5) 0.113 Uani 1 1 d . . .
H26 H 0.1808 -0.3880 0.0747 0.136 Uiso 1 1 calc R . .
C3 C 0.17755(8) -0.23414(8) 0.06177(6) 0.115 Uani 1 1 d . . .
N1 N 0.14259(6) -0.26641(6) 0.02685(4) 0.116 Uani 1 1 d . . .
N17 N -0.07671(6) -0.14318(6) -0.09255(4) 0.111 Uani 1 1 d . . .
H17 H -0.0631 -0.1600 -0.0911 0.133 Uiso 1 1 calc R . .
N12 N 0.12596(6) -0.55944(6) 0.11026(4) 0.106 Uani 1 1 d . . .
H12A H 0.1398 -0.5428 0.1119 0.127 Uiso 1 1 calc R . .
C38 C 0.11197(3) -0.61399(3) 0.12718(2) 0.121 Uani 1 1 d . . .
H38 H 0.1008 -0.6214 0.1128 0.145 Uiso 1 1 calc R . .
C43 C 0.12589(4) -0.58186(4) 0.12890(3) 0.110 Uani 1 1 d G . .
C40 C 0.14218(5) -0.57099(5) 0.14989(4) 0.116 Uani 1 1 d G . .
H40A H 0.1517 -0.5490 0.1511 0.139 Uiso 1 1 calc R . .
C39 C 0.14454(6) -0.59225(6) 0.16916(3) 0.123 Uani 1 1 d G . .
H39 H 0.1557 -0.5848 0.1835 0.148 Uiso 1 1 calc R . .
C41 C 0.13061(6) -0.62438(5) 0.16744(3) 0.124 Uani 1 1 d G . .
C42 C 0.11433(5) -0.63526(4) 0.14645(3) 0.127 Uani 1 1 d G . .
H42A H 0.1048 -0.6572 0.1453 0.153 Uiso 1 1 calc R . .
C24 C 0.15580(8) -0.32120(7) 0.04460(5) 0.109 Uani 1 1 d . . .
C29 C 0.13343(8) -0.33717(7) 0.02977(5) 0.110 Uani 1 1 d . . .
H29A H 0.1214 -0.3241 0.0180 0.132 Uiso 1 1 calc R . .
C2 C 0.15964(7) -0.28309(7) 0.04437(5) 0.106 Uani 1 1 d . . .
O3 O 0.18828(7) 0.09780(7) 0.24421(6) 0.170 Uani 1 1 d . . .
C58 C -0.11500(8) -0.18520(7) -0.10653(6) 0.119 Uani 1 1 d . . .
H58A H -0.1006 -0.2021 -0.1001 0.142 Uiso 1 1 calc R . .
C60 C -0.14280(8) -0.19504(8) -0.11818(6) 0.121 Uani 1 1 d . . .
H60A H -0.1478 -0.2187 -0.1199 0.145 Uiso 1 1 calc R . .
C63 C -0.16347(8) -0.17095(8) -0.12733(6) 0.123 Uani 1 1 d . . .
C61 C -0.15623(8) -0.13635(9) -0.12480(7) 0.133 Uani 1 1 d . . .
H61A H -0.1708 -0.1197 -0.1314 0.160 Uiso 1 1 calc R . .
C62 C -0.12838(8) -0.12613(8) -0.11293(6) 0.120 Uani 1 1 d . . .
H62 H -0.1236 -0.1025 -0.1109 0.144 Uiso 1 1 calc R . .
C59 C -0.10715(7) -0.15091(7) -0.10385(5) 0.110 Uani 1 1 d . . .
C1 C 0.14408(8) -0.23230(7) 0.02831(6) 0.118 Uani 1 1 d . . .
C25 C 0.17393(8) -0.34051(8) 0.06165(6) 0.125 Uani 1 1 d . . .
H25A H 0.1900 -0.3300 0.0720 0.150 Uiso 1 1 calc R . .
O7 O 0.14944(8) -0.63695(8) 0.20528(5) 0.172 Uani 1 1 d . . .
N13 N 0.13428(8) -0.64657(7) 0.18705(5) 0.141 Uani 1 1 d . . .
O12 O -0.19881(7) -0.21146(7) -0.14353(6) 0.170 Uani 1 1 d . . .
N18 N -0.19343(8) -0.18141(8) -0.14028(7) 0.152 Uani 1 1 d . . .
O11 O -0.21225(7) -0.15864(8) -0.14754(7) 0.191 Uani 1 1 d . . .
O8 O 0.12058(9) -0.67407(7) 0.18554(5) 0.179 Uani 1 1 d . . .
C256 C 0.05687(11) -0.23377(10) 0.04034(10) 0.127 Uani 0.7179 1 d . . .
H25B H 0.0387 -0.2290 0.0480 0.190 Uiso 0.7179 1 calc GR . .
H25C H 0.0501 -0.2442 0.0252 0.190 Uiso 0.7179 1 calc GR . .
H25D H 0.0678 -0.2123 0.0383 0.190 Uiso 0.7179 1 calc GR . .
C254 C 0.12226(13) -0.20201(11) 0.10441(8) 0.124 Uani 0.7179 1 d . . .
H25E H 0.1073 -0.1957 0.1147 0.186 Uiso 0.7179 1 calc GR . .
H25F H 0.1351 -0.1821 0.1020 0.186 Uiso 0.7179 1 calc GR . .
H25G H 0.1356 -0.2206 0.1114 0.186 Uiso 0.7179 1 calc GR . .
C258 C 0.10578(12) -0.31444(11) 0.08839(8) 0.126 Uani 0.7179 1 d . . .
H25H H 0.0914 -0.3199 0.0994 0.189 Uiso 0.7179 1 calc GR . .
H25I H 0.1247 -0.3281 0.0921 0.189 Uiso 0.7179 1 calc GR . .
H25J H 0.0959 -0.3197 0.0726 0.189 Uiso 0.7179 1 calc GR . .
N73 N 0.08650(13) -0.24988(13) 0.08166(7) 0.193 Uani 0.7179 1 d D . .
C255 C 0.07823(13) -0.25780(16) 0.05498(10) 0.148 Uani 0.7179 1 d . . .
H25K H 0.0980 -0.2588 0.0484 0.178 Uiso 0.7179 1 calc R . .
H25L H 0.0688 -0.2809 0.0534 0.178 Uiso 0.7179 1 calc R . .
C253 C 0.10514(14) -0.21373(15) 0.08160(11) 0.152 Uani 0.7179 1 d . . .
H25M H 0.1203 -0.2157 0.0705 0.183 Uiso 0.7179 1 calc R . .
H25N H 0.0900 -0.1957 0.0757 0.183 Uiso 0.7179 1 calc R . .
C257 C 0.11376(16) -0.27777(17) 0.09008(13) 0.178 Uani 0.7179 1 d . . .
H25O H 0.1309 -0.2738 0.0809 0.214 Uiso 0.7179 1 calc R . .
H25P H 0.1220 -0.2728 0.1064 0.214 Uiso 0.7179 1 calc R . .
P3 P 0.17773(2) -0.48346(2) 0.10202(2) 0.096 Uani 1 1 d . . .
P4 P -0.00498(2) -0.19912(2) -0.08057(2) 0.094 Uani 1 1 d . . .
P2 P -0.11286(2) -0.25004(2) 0.18151(2) 0.099 Uani 1 1 d . . .
O59 O 0.17006(4) -0.50355(5) 0.07914(3) 0.102 Uani 1 1 d . . .
O64 O 0.00771(4) -0.20669(4) -0.05569(3) 0.099 Uani 1 1 d . . .
O57 O 0.16554(5) -0.50443(4) 0.12124(3) 0.104 Uani 1 1 d . . .
O55 O -0.08541(4) -0.25016(5) 0.16784(3) 0.101 Uani 1 1 d . . .
O60 O 0.16220(4) -0.44827(4) 0.09994(3) 0.098 Uani 1 1 d . . .
O61 O -0.04092(4) -0.20159(4) -0.08473(3) 0.097 Uani 1 1 d . . .
O63 O 0.00849(5) -0.22514(5) -0.09613(3) 0.107 Uani 1 1 d . . .
O62 O 0.00457(4) -0.16209(4) -0.08705(3) 0.100 Uani 1 1 d . . .
O53 O -0.14279(4) -0.23839(5) 0.16530(4) 0.111 Uani 1 1 d . . .
O54 O -0.11775(5) -0.28640(5) 0.19082(3) 0.105 Uani 1 1 d . . .
O58 O 0.21346(4) -0.47957(5) 0.10841(4) 0.106 Uani 1 1 d . . .
O56 O -0.10613(5) -0.22498(5) 0.20188(3) 0.106 Uani 1 1 d . . .
C259 C 0.06781(16) -0.2495(3) 0.10194(9) 0.621 Uani 1 1 d D . .
H25Q H 0.0712 -0.2713 0.1105 0.745 Uiso 1 1 calc R . .
H25R H 0.0757 -0.2307 0.1127 0.745 Uiso 1 1 calc R . .
C261 C 0.02282(11) -0.24968(10) 0.11353(7) 0.152 Uani 1 1 d . . .
H26A H 0.0241 -0.2737 0.1183 0.228 Uiso 1 1 calc GR . .
H26B H 0.0010 -0.2433 0.1089 0.228 Uiso 1 1 calc GR . .
H26C H 0.0319 -0.2352 0.1265 0.228 Uiso 1 1 calc GR . .
C260 C 0.0386(3) -0.2453(3) 0.0956(3) 0.550 Uani 1 1 d . . .
H26D H 0.0311 -0.2619 0.0833 0.660 Uiso 1 1 calc R . .
H26E H 0.0347 -0.2219 0.0892 0.660 Uiso 1 1 calc R . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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
N19 C64 C67 117.9(2) . .
N19 C64 N21 125.8(3) . .
N21 C64 C67 116.3(2) . .
N19 C65 C87 117.8(2) . .
N19 C65 N20 124.7(3) . .
N20 C65 C87 117.5(2) . .
N20 C66 C107 117.5(3) . .
N20 C66 N21 125.7(2) . .
N21 C66 C107 116.8(3) . .
C68 C67 C64 119.8(2) . .
C72 C67 C64 120.2(2) . .
C72 C67 C68 119.9(3) . .
C67 C68 H68 120.2 . .
C69 C68 C67 119.5(3) . .
C69 C68 H68 120.2 . .
C68 C69 H69 119.0 . .
C70 C69 C68 122.0(2) . .
C70 C69 H69 119.0 . .
C69 C70 C71 118.2(3) . .
C69 C70 N22 117.8(2) . .
N22 C70 C71 124.0(2) . .
C70 C71 H71 120.5 . .
C72 C71 C70 119.0(3) . .
C72 C71 H71 120.5 . .
C67 C72 C71 121.3(2) . .
C67 C72 H72 119.3 . .
C71 C72 H72 119.3 . .
N23 C73 N22 111.1(2) . .
O13 C73 N22 123.4(3) . .
O13 C73 N23 125.5(3) . .
C75 C74 C79 120.0 . .
N23 C74 C75 121.29(13) . .
N23 C74 C79 118.68(13) . .
C74 C75 H75 120.0 . .
C74 C75 C76 120.0 . .
C76 C75 H75 120.0 . .
C75 C76 H76 120.0 . .
C77 C76 C75 120.0 . .
C77 C76 H76 120.0 . .
C76 C77 H77 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 H77 120.0 . .
C77 C78 H78 120.0 . .
C77 C78 C79 120.0 . .
C79 C78 H78 120.0 . .
C74 C79 N24 119.85(16) . .
C78 C79 C74 120.0 . .
C78 C79 N24 120.15(16) . .
N25 C80 N24 113.7(3) . .
O14 C80 N24 123.1(3) . .
O14 C80 N25 123.1(3) . .
C82 C81 C86 120.0 . .
C82 C81 N25 123.20(17) . .
C86 C81 N25 116.80(17) . .
C81 C82 H82 120.0 . .
C81 C82 C83 120.0 . .
C83 C82 H82 120.0 . .
C82 C83 H83 120.0 . .
C84 C83 C82 120.0 . .
C84 C83 H83 120.0 . .
C83 C84 C85 120.0 . .
C83 C84 N26 123.5(3) . .
C85 C84 N26 116.3(3) . .
C84 C85 H85 120.0 . .
C86 C85 C84 120.0 . .
C86 C85 H85 120.0 . .
C81 C86 H86 120.0 . .
C85 C86 C81 120.0 . .
C85 C86 H86 120.0 . .
C88 C87 C65 120.8(2) . .
C92 C87 C65 122.8(3) . .
C92 C87 C88 116.2(3) . .
C87 C88 H88 119.8 . .
C89 C88 C87 120.3(3) . .
C89 C88 H88 119.8 . .
C88 C89 H89 118.7 . .
C88 C89 C90 122.6(3) . .
C90 C89 H89 118.7 . .
C89 C90 C91 117.4(3) . .
N27 C90 C89 117.2(3) . .
N27 C90 C91 125.4(2) . .
C90 C91 H91 120.3 . .
C92 C91 C90 119.3(2) . .
C92 C91 H91 120.3 . .
C87 C92 H92 117.9 . .
C91 C92 C87 124.2(3) . .
C91 C92 H92 117.9 . .
N27 C93 N28 112.2(3) . .
O17 C93 N27 125.2(3) . .
O17 C93 N28 122.5(3) . .
C99 C94 C95 117.4(3) . .
C99 C94 N28 119.0(3) . .
N28 C94 C95 123.5(3) . .
C94 C95 H95 117.9 . .
C96 C95 C94 124.3(4) . .
C96 C95 H95 117.9 . .
C95 C96 H96 121.6 . .
C95 C96 C97 116.8(4) . .
C97 C96 H96 121.6 . .
C96 C97 H97 120.1 . .
C98 C97 C96 119.9(3) . .
C98 C97 H97 120.1 . .
C97 C98 H98 117.7 . .
C97 C98 C99 124.7(4) . .
C99 C98 H98 117.7 . .
C94 C99 N29 117.9(3) . .
C98 C99 C94 116.9(3) . .
C98 C99 N29 125.1(3) . .
N29 C100 N30 112.0(3) . .
O18 C100 N29 126.7(3) . .
O18 C100 N30 121.3(3) . .
C102 C101 C106 120.0 . .
C102 C101 N30 124.97(15) . .
C106 C101 N30 114.97(15) . .
C101 C102 H102 120.0 . .
C103 C102 C101 120.0 . .
C103 C102 H102 120.0 . .
C102 C103 H103 120.0 . .
C102 C103 C104 120.0 . .
C104 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 N31 122.4(3) . .
C105 C104 N31 117.6(3) . .
C104 C105 H105 120.0 . .
C104 C105 C106 120.0 . .
C106 C105 H105 120.0 . .
C101 C106 H106 120.0 . .
C105 C106 C101 120.0 . .
C105 C106 H106 120.0 . .
C108 C107 C66 120.3(3) . .
C112 C107 C66 121.9(3) . .
C112 C107 C108 117.6(2) . .
C107 C108 H108 119.7 . .
C109 C108 C107 120.6(3) . .
C109 C108 H108 119.7 . .
C108 C109 H109 119.6 . .
C108 C109 C110 120.7(3) . .
C110 C109 H109 119.6 . .
C109 C110 N32 115.4(3) . .
C111 C110 C109 118.9(2) . .
C111 C110 N32 125.6(2) . .
C110 C111 H111 120.4 . .
C112 C111 C110 119.3(3) . .
C112 C111 H111 120.4 . .
C107 C112 H112 118.6 . .
C111 C112 C107 122.9(3) . .
C111 C112 H112 118.6 . .
N33 C113 N32 111.3(3) . .
O21 C113 N32 123.4(3) . .
O21 C113 N33 125.3(3) . .
C115 C114 C119 120.0 . .
C115 C114 N33 121.30(14) . .
C119 C114 N33 118.54(14) . .
C114 C115 H115 120.0 . .
C116 C115 C114 120.0 . .
C116 C115 H115 120.0 . .
C115 C116 H116 120.0 . .
C115 C116 C117 120.0 . .
C117 C116 H116 120.0 . .
C116 C117 H117 120.0 . .
C118 C117 C116 120.0 . .
C118 C117 H117 120.0 . .
C117 C118 H118 120.0 . .
C117 C118 C119 120.0 . .
C119 C118 H118 120.0 . .
C118 C119 C114 120.0 . .
N34 C119 C114 120.06(16) . .
N34 C119 C118 119.83(16) . .
N34 C120 N35 111.2(3) . .
O22 C120 N34 127.6(4) . .
O22 C120 N35 121.2(4) . .
C122 C121 C126 120.0 . .
C122 C121 N35 122.28(19) . .
C126 C121 N35 117.72(19) . .
C121 C122 H122 120.0 . .
C123 C122 C121 120.0 . .
C123 C122 H122 120.0 . .
C122 C123 H123 120.0 . .
C122 C123 C124 120.0 . .
C124 C123 H123 120.0 . .
C123 C124 N36 121.3(3) . .
C125 C124 C123 120.0 . .
C125 C124 N36 118.6(3) . .
C124 C125 H125 120.0 . .
C126 C125 C124 120.0 . .
C126 C125 H125 120.0 . .
C121 C126 H126 120.0 . .
C125 C126 C121 120.0 . .
C125 C126 H126 120.0 . .
N37 C127 C150 115.4(3) . .
N39 C127 C150 117.7(2) . .
N39 C127 N37 126.8(3) . .
N37 C128 C170 117.1(3) . .
N38 C128 C170 118.1(3) . .
N38 C128 N37 124.7(2) . .
N38 C129 C130 117.3(3) . .
N39 C129 C130 119.6(2) . .
N39 C129 N38 123.1(3) . .
C131 C130 C129 120.9(3) . .
C131 C130 C135 116.7(3) . .
C135 C130 C129 122.2(2) . .
C130 C131 H131 119.1 . .
C132 C131 C130 121.8(3) . .
C132 C131 H131 119.1 . .
C131 C132 H132 119.7 . .
C131 C132 C133 120.7(3) . .
C133 C132 H132 119.7 . .
C132 C133 C134 118.9(3) . .
C132 C133 N40 116.2(2) . .
N40 C133 C134 124.8(3) . .
C133 C134 H134 120.4 . .
C135 C134 C133 119.3(3) . .
C135 C134 H134 120.4 . .
C130 C135 H135 118.7 . .
C134 C135 C130 122.7(3) . .
C134 C135 H135 118.7 . .
N41 C136 N40 110.3(3) . .
O25 C136 N40 124.0(3) . .
O25 C136 N41 125.6(3) . .
C138 C137 C142 120.9(4) . .
C138 C137 N41 121.3(4) . .
C142 C137 N41 117.8(3) . .
C137 C138 H138 120.4 . .
C137 C138 C139 119.2(4) . .
C139 C138 H138 120.4 . .
C138 C139 H139 120.0 . .
C140 C139 C138 119.9(4) . .
C140 C139 H139 120.0 . .
C139 C140 H140 119.2 . .
C141 C140 C139 121.5(4) . .
C141 C140 H140 119.2 . .
C140 C141 H141 120.0 . .
C140 C141 C142 120.1(4) . .
C142 C141 H141 120.0 . .
C137 C142 C141 118.3(3) . .
N42 C142 C137 120.5(3) . .
N42 C142 C141 121.1(3) . .
N42 C143 N43 111.8(3) . .
O26 C143 N42 124.4(3) . .
O26 C143 N43 123.7(4) . .
C145 C144 C149 120.0 . .
C145 C144 N43 124.92(17) . .
C149 C144 N43 115.07(17) . .
C144 C145 H145 120.0 . .
C146 C145 C144 120.0 . .
C146 C145 H145 120.0 . .
C145 C146 H146 120.0 . .
C145 C146 C147 120.0 . .
C147 C146 H146 120.0 . .
C146 C147 C148 120.0 . .
C146 C147 N44 122.0(3) . .
C148 C147 N44 117.9(3) . .
C147 C148 H148 120.0 . .
C149 C148 C147 120.0 . .
C149 C148 H148 120.0 . .
C144 C149 H149 120.0 . .
C148 C149 C144 120.0 . .
C148 C149 H149 120.0 . .
C151 C150 C127 119.8(3) . .
C155 C150 C127 120.7(3) . .
C155 C150 C151 119.2(3) . .
C150 C151 H151 119.8 . .
C150 C151 C152 120.3(3) . .
C152 C151 H151 119.8 . .
C151 C152 H152 119.7 . .
C153 C152 C151 120.5(3) . .
C153 C152 H152 119.7 . .
C152 C153 C154 119.0(3) . .
C152 C153 N45 125.8(2) . .
N45 C153 C154 115.2(3) . .
C153 C154 H154 119.9 . .
C153 C154 C155 120.3(3) . .
C155 C154 H154 119.9 . .
C150 C155 C154 120.6(3) . .
C150 C155 H155 119.7 . .
C154 C155 H155 119.7 . .
N46 C156 N45 111.5(3) . .
O29 C156 N45 123.4(3) . .
O29 C156 N46 125.1(3) . .
C158 C157 C162 117.8(3) . .
C158 C157 N46 123.4(3) . .
C162 C157 N46 118.7(3) . .
C157 C158 H158 118.6 . .
C159 C158 C157 122.7(4) . .
C159 C158 H158 118.6 . .
C158 C159 H159 120.9 . .
C160 C159 C158 118.2(3) . .
C160 C159 H159 120.9 . .
C159 C160 H160 118.6 . .
C159 C160 C161 122.8(4) . .
C161 C160 H160 118.6 . .
C160 C161 H161 120.6 . .
C160 C161 C162 118.9(4) . .
C162 C161 H161 120.6 . .
C157 C162 C161 119.3(3) . .
N47 C162 C157 119.7(3) . .
N47 C162 C161 120.9(3) . .
N47 C163 N48 112.9(3) . .
O30 C163 N47 124.6(3) . .
O30 C163 N48 122.5(3) . .
C165 C164 C169 120.0 . .
C165 C164 N48 124.39(17) . .
C169 C164 N48 115.46(17) . .
C164 C165 H165 120.0 . .
C164 C165 C166 120.0 . .
C166 C165 H165 120.0 . .
C165 C166 H166 120.0 . .
C167 C166 C165 120.0 . .
C167 C166 H166 120.0 . .
C166 C167 C168 120.0 . .
C166 C167 N49 123.2(3) . .
C168 C167 N49 116.7(3) . .
C167 C168 H168 120.0 . .
C169 C168 C167 120.0 . .
C169 C168 H168 120.0 . .
C164 C169 H169 120.0 . .
C168 C169 C164 120.0 . .
C168 C169 H169 120.0 . .
C171 C170 C128 122.1(3) . .
C171 C170 C175 117.4(3) . .
C175 C170 C128 120.2(3) . .
C170 C171 H171 118.7 . .
C170 C171 C172 122.6(3) . .
C172 C171 H171 118.7 . .
C171 C172 H172 120.4 . .
C171 C172 C173 119.2(3) . .
C173 C172 H172 120.4 . .
C172 C173 N50 125.4(3) . .
C174 C173 C172 118.2(3) . .
C174 C173 N50 116.4(3) . .
C173 C174 H174 119.0 . .
C175 C174 C173 122.1(3) . .
C175 C174 H174 119.0 . .
C170 C175 H175 119.7 . .
C174 C175 C170 120.5(3) . .
C174 C175 H175 119.7 . .
N50 C176 N51 111.1(3) . .
O33 C176 N50 125.1(3) . .
O33 C176 N51 123.8(3) . .
C178 C177 C182 120.0 . .
C178 C177 N51 121.37(15) . .
C182 C177 N51 118.51(15) . .
C177 C178 H178 120.0 . .
C179 C178 C177 120.0 . .
C179 C178 H178 120.0 . .
C178 C179 H179 120.0 . .
C178 C179 C180 120.0 . .
C180 C179 H179 120.0 . .
C179 C180 H180 120.0 . .
C181 C180 C179 120.0 . .
C181 C180 H180 120.0 . .
C180 C181 H181 120.0 . .
C180 C181 C182 120.0 . .
C182 C181 H181 120.0 . .
C177 C182 N52 119.49(15) . .
C181 C182 C177 120.0 . .
C181 C182 N52 120.34(15) . .
N52 C183 N53 112.4(3) . .
O34 C183 N52 128.1(4) . .
O34 C183 N53 119.5(4) . .
C185 C184 C189 120.0 . .
C185 C184 N53 123.44(17) . .
C189 C184 N53 116.56(17) . .
C184 C185 H185 120.0 . .
C184 C185 C186 120.0 . .
C186 C185 H185 120.0 . .
C185 C186 H186 120.0 . .
C187 C186 C185 120.0 . .
C187 C186 H186 120.0 . .
C186 C187 N54 115.3(3) . .
C188 C187 C186 120.0 . .
C188 C187 N54 124.6(3) . .
C187 C188 H188 120.0 . .
C187 C188 C189 120.0 . .
C189 C188 H188 120.0 . .
C184 C189 H189 120.0 . .
C188 C189 C184 120.0 . .
C188 C189 H189 120.0 . .
N55 C190 C193 116.4(3) . .
N56 C190 C193 118.9(3) . .
N56 C190 N55 124.7(3) . .
N55 C191 C213 113.5(3) . .
N57 C191 C213 118.2(2) . .
N57 C191 N55 128.3(3) . .
N56 C192 C233 117.8(3) . .
N57 C192 C233 120.0(2) . .
N57 C192 N56 122.2(3) . .
C194 C193 C190 123.2(3) . .
C194 C193 C198 117.1(3) . .
C198 C193 C190 119.7(3) . .
C193 C194 H194 117.9 . .
C193 C194 C195 124.2(3) . .
C195 C194 H194 117.9 . .
C194 C195 H195 121.3 . .
C194 C195 C196 117.4(3) . .
C196 C195 H195 121.3 . .
C197 C196 C195 118.4(3) . .
C197 C196 N58 117.7(3) . .
N58 C196 C195 123.8(3) . .
C196 C197 H197 119.5 . .
C198 C197 C196 121.1(3) . .
C198 C197 H197 119.5 . .
C193 C198 H198 119.1 . .
C197 C198 C193 121.8(3) . .
C197 C198 H198 119.1 . .
N58 C199 N59 111.4(3) . .
O37 C199 N58 125.9(3) . .
O37 C199 N59 122.7(3) . .
C201 C200 C205 119.2(3) . .
C201 C200 N59 122.3(3) . .
N59 C200 C205 118.4(3) . .
C200 C201 H201 120.4 . .
C202 C201 C200 119.2(4) . .
C202 C201 H201 120.4 . .
C201 C202 H202 120.0 . .
C203 C202 C201 120.1(5) . .
C203 C202 H202 120.0 . .
C202 C203 H203 119.7 . .
C204 C203 C202 120.6(4) . .
C204 C203 H203 119.7 . .
C203 C204 H204 118.8 . .
C203 C204 C205 122.4(5) . .
C205 C204 H204 118.8 . .
C204 C205 C200 118.5(4) . .
C204 C205 N60 122.9(4) . .
N60 C205 C200 118.4(3) . .
N60 C206 N61 111.7(3) . .
O38 C206 N60 127.0(4) . .
O38 C206 N61 121.2(3) . .
C208 C207 C212 120.0 . .
C208 C207 N61 122.37(18) . .
C212 C207 N61 117.63(18) . .
C207 C208 H208 120.0 . .
C207 C208 C209 120.0 . .
C209 C208 H208 120.0 . .
C208 C209 H209 120.0 . .
C210 C209 C208 120.0 . .
C210 C209 H209 120.0 . .
C209 C210 C211 120.0 . .
C209 C210 N62 119.3(3) . .
C211 C210 N62 120.7(3) . .
C210 C211 H211 120.0 . .
C212 C211 C210 120.0 . .
C212 C211 H211 120.0 . .
C207 C212 H212 120.0 . .
C211 C212 C207 120.0 . .
C211 C212 H212 120.0 . .
C214 C213 C191 122.2(3) . .
C214 C213 C218 118.2(3) . .
C218 C213 C191 119.3(3) . .
C213 C214 H214 119.6 . .
C215 C214 C213 120.7(3) . .
C215 C214 H214 119.6 . .
C214 C215 H215 119.7 . .
C214 C215 C216 120.5(3) . .
C216 C215 H215 119.7 . .
C217 C216 C215 119.3(3) . .
C217 C216 N63 125.3(3) . .
N63 C216 C215 115.3(3) . .
C216 C217 H217 120.3 . .
C216 C217 C218 119.5(3) . .
C218 C217 H217 120.3 . .
C213 C218 H218 119.2 . .
C217 C218 C213 121.7(3) . .
C217 C218 H218 119.2 . .
N64 C219 N63 109.7(2) . .
O41 C219 N63 125.6(3) . .
O41 C219 N64 124.7(3) . .
C221 C220 N64 120.0(3) . .
C225 C220 C221 119.6(3) . .
C225 C220 N64 120.4(3) . .
C220 C221 H221 120.6 . .
C222 C221 C220 118.9(3) . .
C222 C221 H221 120.6 . .
C221 C222 H222 119.4 . .
C223 C222 C221 121.1(4) . .
C223 C222 H222 119.4 . .
C222 C223 H223 120.3 . .
C224 C223 C222 119.3(4) . .
C224 C223 H223 120.3 . .
C223 C224 H224 118.8 . .
C223 C224 C225 122.4(4) . .
C225 C224 H224 118.8 . .
C220 C225 C224 118.6(3) . .
C220 C225 N65 119.2(3) . .
C224 C225 N65 122.2(3) . .
N65 C226 N66 112.0(3) . .
O42 C226 N65 126.0(3) . .
O42 C226 N66 121.6(3) . .
C228 C227 C232 120.0 . .
C228 C227 N66 123.25(16) . .
C232 C227 N66 116.71(16) . .
C227 C228 H228 120.0 . .
C229 C228 C227 120.0 . .
C229 C228 H228 120.0 . .
C228 C229 H229 120.0 . .
C228 C229 C230 120.0 . .
C230 C229 H229 120.0 . .
C229 C230 N67 123.5(3) . .
C231 C230 C229 120.0 . .
C231 C230 N67 116.5(3) . .
C230 C231 H231 120.0 . .
C230 C231 C232 120.0 . .
C232 C231 H231 120.0 . .
C227 C232 H232 120.0 . .
C231 C232 C227 120.0 . .
C231 C232 H232 120.0 . .
C234 C233 C192 121.2(3) . .
C234 C233 C238 117.5(3) . .
C238 C233 C192 121.2(3) . .
C233 C234 H234 118.7 . .
C235 C234 C233 122.5(3) . .
C235 C234 H234 118.7 . .
C234 C235 H235 119.6 . .
C234 C235 C236 120.8(3) . .
C236 C235 H235 119.6 . .
C235 C236 C237 116.5(3) . .
N68 C236 C235 116.8(2) . .
N68 C236 C237 126.5(3) . .
C236 C237 H237 119.3 . .
C238 C237 C236 121.4(3) . .
C238 C237 H237 119.3 . .
C233 C238 H238 119.4 . .
C237 C238 C233 121.2(3) . .
C237 C238 H238 119.4 . .
N69 C239 N68 110.6(3) . .
O45 C239 N68 124.8(3) . .
O45 C239 N69 124.6(3) . .
C241 C240 C245 118.6(4) . .
C241 C240 N69 122.4(3) . .
C245 C240 N69 118.9(3) . .
C240 C241 H241 120.4 . .
C242 C241 C240 119.1(4) . .
C242 C241 H241 120.4 . .
C241 C242 H242 120.0 . .
C243 C242 C241 120.0(4) . .
C243 C242 H242 120.0 . .
C242 C243 H243 119.4 . .
C242 C243 C244 121.2(4) . .
C244 C243 H243 119.4 . .
C243 C244 H244 119.5 . .
C243 C244 C245 121.1(4) . .
C245 C244 H244 119.5 . .
C240 C245 N70 118.3(3) . .
C244 C245 C240 119.5(3) . .
C244 C245 N70 122.1(3) . .
N71 C246 N70 110.6(3) . .
O46 C246 N70 124.5(4) . .
O46 C246 N71 124.5(3) . .
C248 C247 C252 120.0 . .
C248 C247 N71 125.14(17) . .
C252 C247 N71 114.86(17) . .
C247 C248 H248 120.0 . .
C249 C248 C247 120.0 . .
C249 C248 H248 120.0 . .
C248 C249 H249 120.0 . .
C250 C249 C248 120.0 . .
C250 C249 H249 120.0 . .
C249 C250 C251 120.0 . .
C249 C250 N72 121.5(3) . .
C251 C250 N72 118.3(3) . .
C250 C251 H251 120.0 . .
C252 C251 C250 120.0 . .
C252 C251 H251 120.0 . .
C247 C252 H252 120.0 . .
C251 C252 C247 120.0 . .
C251 C252 H252 120.0 . .
C263 C262 N7AA 117.6(4) . .
C262 C263 C264 109.0(4) . .
C263 C264 C265 104.2(5) . .
N7AA C266 C267 116.6(4) . .
C266 C267 C268 116.6(5) . .
C271 C270 N7AA 115.5(4) . .
C270 C271 C272 110.0(6) . .
C273 C272 C271 110.3(6) . .
C275 C274 N7AA 116.8(4) . .
C274 C275 C276 107.8(5) . .
C275 C276 C277 110.0(8) . .
C279 C278 N75 114.1(4) . .
C280 C279 C278 109.3(5) . .
C281 C280 C279 117.2(6) . .
N75 C282 C283 119.2(5) . .
C282 C283 C284 110.1(5) . .
C283 C284 C285 100.2(8) . .
C287 C286 N75 119.0(4) . .
C286 C287 C288 111.9(5) . .
C287 C288 C289 106.4(5) . .
N75 C290 C291 118.2(4) . .
C292 C291 C290 109.9(5) . .
C295 C294 N76 112.6(4) . .
C294 C295 C296 106.9(5) . .
C297 C296 C295 113.8(6) . .
C299 C298 N76 118.9(4) . .
C298 C299 C300 115.7(5) . .
C303 C302 N76 115.9(4) . .
C302 C303 C304 108.6(5) . .
C303 C304 C305 102.6(5) . .
C307 C306 N76 116.4(4) . .
C306 C307 C308 106.0(4) . .
C307 C308 C309 100.4(5) . .
O67 O68 K1 58.6(2) . .
O74 C324 O73 111.3(8) . .
C324 O74 C325 138.5(7) . .
C328 C326 K2 47.3(6) . .
C328 C326 C325 86.3(11) . .
C325 C326 K2 84.1(4) . .
C326 C328 C329 118.5(13) . .
C337 O80 K3 140.3(6) . .
C337 C338 O79 158.7(6) . .
C421 C426 C427 129.5(5) . .
O68 K1 O66 57.1(3) . .
O68 K1 O69 114.9(2) . .
O68 K1 O70 151.0(2) . .
O28 K1 O68 135.6(2) 7_545 .
O28 K1 O66 115.9(2) 7_545 .
O28 K1 O69 76.26(13) 7_545 .
O28 K1 O70 69.84(13) 7_545 .
O65 K1 O68 121.3(3) . .
O65 K1 O28 80.84(17) . 7_545
O65 K1 O66 66.0(3) . .
O65 K1 O69 118.3(3) . .
O65 K1 O70 68.9(2) . .
O67 K1 O68 52.9(3) . .
O67 K1 O28 107.00(18) . 7_545
O67 K1 O65 172.2(2) . .
O67 K1 O66 109.4(3) . .
O67 K1 O69 64.9(2) . .
O67 K1 O70 113.4(2) . .
O69 K1 O66 167.8(2) . .
O70 K1 O66 132.4(2) . .
O70 K1 O69 49.47(14) . .
O48 K2 C326 93.0(2) 7 .
O48 K2 O73 70.96(13) 7 .
O48 K2 O76 130.17(19) 7 .
O72 K2 C326 171.3(3) . .
O72 K2 O48 84.14(18) . 7
O72 K2 O73 79.0(3) . .
O72 K2 O76 91.5(3) . .
O73 K2 C326 107.9(3) . .
O73 K2 O76 156.26(19) . .
O76 K2 C326 84.0(3) . .
O82 K3 O81 57.53(17) . .
O82 K3 O80 102.70(19) . .
O82 K3 O83 57.0(3) . .
O81 K3 O83 113.8(3) . .
O80 K3 O81 45.19(18) . .
O80 K3 O83 158.1(3) . .
O16 K3 O82 76.05(15) . .
O16 K3 O81 69.51(13) . .
O16 K3 O80 76.89(14) . .
O16 K3 O83 103.1(2) . .
O78 K3 O82 121.2(3) . .
O78 K3 O81 158.4(2) . .
O78 K3 O80 130.4(3) . .
O78 K3 O16 132.1(2) . .
O78 K3 O83 65.8(4) . .
O79 K3 O82 165.7(2) . .
O79 K3 O81 110.08(19) . .
O79 K3 O80 65.55(19) . .
O79 K3 O16 107.51(17) . .
O79 K3 O78 67.1(3) . .
O79 K3 O83 132.9(3) . .
O85 K4 O85 180.0(4) . 7
O85 K4 C1AA 40.8(3) 7 7
O85 K4 C1AA 139.2(3) 7 .
O85 K4 C1AA 40.8(3) . .
O85 K4 C1AA 139.2(3) . 7
O85 K4 C0AA 119.0(3) . 7
O85 K4 C0AA 119.0(3) 7 .
O85 K4 C0AA 61.0(3) . .
O85 K4 C0AA 61.0(3) 7 7
C1AA K4 C1AA 180.0(3) . 7
C1AA K4 C0AA 56.6(3) 7 7
C1AA K4 C0AA 123.4(3) 7 .
C1AA K4 C0AA 123.4(3) . 7
C1AA K4 C0AA 56.6(3) . .
C0AA K4 C0AA 180.0(4) 7 .
C402 N77 C406 121.3(7) . .
C401 N77 C402 89.3(4) . .
C401 N77 C406 139.0(6) . .
C400 N77 C402 123.3(5) . .
C400 N77 C406 111.0(8) . .
C400 N77 C401 61.4(3) . .
C64 N19 C65 114.9(2) . .
C66 N20 C65 114.9(2) . .
C64 N21 C66 114.0(2) . .
C70 N22 H22 116.9 . .
C73 N22 C70 126.2(2) . .
C73 N22 H22 116.9 . .
C73 N23 C74 126.2(2) . .
C73 N23 H23 116.9 . .
C74 N23 H23 116.9 . .
C79 N24 H24 117.6 . .
C80 N24 C79 124.8(3) . .
C80 N24 H24 117.6 . .
C80 N25 C81 128.2(3) . .
C80 N25 H25 115.9 . .
C81 N25 H25 115.9 . .
O15 N26 C84 114.2(5) . .
O16 N26 C84 123.0(4) . .
O16 N26 O15 122.6(5) . .
C90 N27 H27 117.3 . .
C93 N27 C90 125.5(2) . .
C93 N27 H27 117.3 . .
C93 N28 C94 125.7(3) . .
C93 N28 H28 117.2 . .
C94 N28 H28 117.2 . .
C99 N29 H29 118.6 . .
C100 N29 C99 122.9(3) . .
C100 N29 H29 118.6 . .
C100 N30 C101 125.5(3) . .
C100 N30 H30 117.3 . .
C101 N30 H30 117.3 . .
O19 N31 C104 115.7(5) . .
O20 N31 C104 122.4(4) . .
O20 N31 O19 121.9(4) . .
C110 N32 H32 117.2 . .
C113 N32 C110 125.5(2) . .
C113 N32 H32 117.2 . .
C113 N33 C114 124.8(2) . .
C113 N33 H33 117.6 . .
C114 N33 H33 117.6 . .
C119 N34 H34 118.7 . .
C120 N34 C119 122.6(3) . .
C120 N34 H34 118.7 . .
C120 N35 C121 128.9(3) . .
C120 N35 H35 115.5 . .
C121 N35 H35 115.5 . .
O23 N36 C124 111.7(4) . .
O24 N36 C124 115.5(5) . .
O24 N36 O23 129.7(6) . .
C127 N37 C128 113.6(2) . .
C128 N38 C129 115.8(3) . .
C127 N39 C129 115.7(2) . .
C133 N40 C136 125.4(2) . .
C133 N40 H40 117.3 . .
C136 N40 H40 117.3 . .
C136 N41 C137 125.3(3) . .
C136 N41 H41 117.4 . .
C137 N41 H41 117.4 . .
C142 N42 H42 118.1 . .
C143 N42 C142 123.9(3) . .
C143 N42 H42 118.1 . .
C143 N43 C144 124.6(3) . .
C143 N43 H43 117.7 . .
C144 N43 H43 117.7 . .
O27 N44 C147 120.4(5) . .
O27 N44 O28 117.8(5) . .
O28 N44 C147 121.8(4) . .
C153 N45 H45 117.2 . .
C156 N45 C153 125.7(2) . .
C156 N45 H45 117.2 . .
C156 N46 C157 123.6(3) . .
C156 N46 H46 118.2 . .
C157 N46 H46 118.2 . .
C162 N47 H47 117.6 . .
C163 N47 C162 124.7(3) . .
C163 N47 H47 117.6 . .
C163 N48 C164 125.1(3) . .
C163 N48 H48 117.5 . .
C164 N48 H48 117.5 . .
O31 N49 C167 113.4(4) . .
O32 N49 C167 122.8(4) . .
O32 N49 O31 123.2(5) . .
C173 N50 H50 117.4 . .
C176 N50 C173 125.2(2) . .
C176 N50 H50 117.4 . .
C176 N51 C177 125.1(2) . .
C176 N51 H51 117.4 . .
C177 N51 H51 117.4 . .
C182 N52 H52 118.8 . .
C183 N52 C182 122.5(2) . .
C183 N52 H52 118.8 . .
C183 N53 C184 128.8(3) . .
C183 N53 H53 115.6 . .
C184 N53 H53 115.6 . .
O35 N54 C187 120.4(5) . .
O36 N54 C187 109.7(4) . .
O36 N54 O35 129.7(5) . .
C191 N55 C190 112.7(3) . .
C190 N56 C192 116.4(3) . .
C191 N57 C192 115.6(2) . .
C196 N58 H58 117.0 . .
C199 N58 C196 125.9(2) . .
C199 N58 H58 117.0 . .
C199 N59 C200 125.5(3) . .
C199 N59 H59 117.3 . .
C200 N59 H59 117.3 . .
C205 N60 H60 118.7 . .
C206 N60 C205 122.6(3) . .
C206 N60 H60 118.7 . .
C206 N61 C207 128.3(3) . .
C206 N61 H61 115.9 . .
C207 N61 H61 115.9 . .
O39 N62 C210 116.4(4) . .
O40 N62 C210 114.2(4) . .
O40 N62 O39 129.3(5) . .
C216 N63 C219 124.5(2) . .
C216 N63 H63 117.7 . .
C219 N63 H63 117.7 . .
C219 N64 C220 125.0(3) . .
C219 N64 H64 117.5 . .
C220 N64 H64 117.5 . .
C225 N65 H65 118.2 . .
C226 N65 C225 123.7(3) . .
C226 N65 H65 118.2 . .
C226 N66 C227 125.8(3) . .
C226 N66 H66 117.1 . .
C227 N66 H66 117.1 . .
O43 N67 C230 124.1(4) . .
O43 N67 O44 121.0(4) . .
O44 N67 C230 114.7(4) . .
C236 N68 C239 125.3(2) . .
C236 N68 H68A 117.3 . .
C239 N68 H68A 117.3 . .
C239 N69 C240 124.6(3) . .
C239 N69 H69A 117.7 . .
C240 N69 H69A 117.7 . .
C245 N70 H70 119.1 . .
C246 N70 C245 121.8(3) . .
C246 N70 H70 119.1 . .
C246 N71 C247 124.6(3) . .
C246 N71 H71A 117.7 . .
C247 N71 H71A 117.7 . .
O47 N72 C250 118.7(5) . .
O47 N72 O48 118.8(4) . .
O48 N72 C250 122.2(5) . .
C262 N7AA C270 109.8(3) . .
C262 N7AA C274 102.2(4) . .
C266 N7AA C262 111.0(4) . .
C266 N7AA C270 113.0(4) . .
C266 N7AA C274 109.4(4) . .
C274 N7AA C270 110.9(4) . .
C282 N75 C278 108.9(4) . .
C282 N75 C286 108.7(4) . .
C282 N75 C290 110.2(4) . .
C286 N75 C278 108.9(3) . .
C290 N75 C278 110.6(4) . .
C290 N75 C286 109.6(4) . .
C298 N76 C294 110.4(3) . .
C302 N76 C294 105.9(3) . .
C302 N76 C298 107.1(4) . .
C306 N76 C294 112.2(4) . .
C306 N76 C298 111.9(3) . .
C306 N76 C302 108.9(4) . .
N26 O16 K3 118.2(3) . .
N44 O28 K1 119.3(4) . 7_545
N72 O48 K2 120.2(4) . 7
C320 O65 K1 100.2(5) . .
O68 O67 K1 68.5(3) . .
C315 O69 K1 89.8(4) . .
C311 O70 K1 91.4(3) . .
C324 O73 K2 89.4(5) . .
O74 C325 C326 108.4(6) . .
C338 O79 K3 97.8(3) . .
C340 O79 C338 161.5(6) . .
C340 O79 K3 93.2(4) . .
C338 C337 O80 66.6(7) . .
O49 P1 O50 109.78(10) . .
O49 P1 O51 109.31(11) . .
O49 P1 O52 110.81(11) . .
O51 P1 O50 108.29(10) . .
O52 P1 O50 109.94(12) . .
O52 P1 O51 108.67(11) . .
C411 C412 N78 65.6(6) . .
C412 N78 C411 50.2(8) . .
C412 N78 C425 97.5(8) . .
C411 N78 C425 147.5(6) . .
C421 N78 C412 140.3(8) . .
C421 N78 C411 100.0(4) . .
C421 N78 C425 106.0(5) . .
C403 C402 N77 147.4(7) . .
C407 C406 N77 177.8(16) . .
C409 C401 N77 161.1(5) . .
C412 C411 N78 64.2(5) . .
C410 C400 N77 146.7(8) . .
C401 C409 C435 160.9(6) . .
N78 C421 C426 150.7(5) . .
C443 N82 C441 123.3(5) . .
N82 C441 C442 137.1(6) . .
N82 C443 C444 77.4(6) . .
C443 C444 C440 128.8(8) . .
O86 C1AA K4 84.9(6) . .
C11 N5 H5 116.9 . .
C10 N5 H5 116.9 . .
C10 N5 C11 126.1(2) . .
C7 N4 H4 116.3 . .
C10 N4 H4 116.3 . .
C10 N4 C7 127.4(2) . .
C18 N7 H7 117.3 . .
C17 N7 H7 117.3 . .
C17 N7 C18 125.5(2) . .
C19 C18 N7 116.3(2) . .
C19 C18 C23 118.5(3) . .
C23 C18 N7 125.2(3) . .
C17 N6 H6 117.8 . .
C17 N6 C16 124.4(2) . .
C16 N6 H6 117.8 . .
N6 C17 N7 113.1(2) . .
O2 C17 N7 123.4(3) . .
O2 C17 N6 123.5(3) . .
N5 C11 C16 119.1(3) . .
N5 C11 C12 122.2(3) . .
C12 C11 C16 118.7(3) . .
C18 C19 H19 119.9 . .
C18 C19 C20 120.1(3) . .
C20 C19 H19 119.9 . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C9 C8 C7 119.5(3) . .
N4 C7 C8 124.1(2) . .
C6 C7 N4 117.5(2) . .
C6 C7 C8 118.4(3) . .
C11 C16 N6 119.7(2) . .
C15 C16 N6 121.6(3) . .
C15 C16 C11 118.5(3) . .
O1 C10 N5 123.8(3) . .
O1 C10 N4 122.4(3) . .
N4 C10 N5 113.8(2) . .
C16 C15 H15 119.0 . .
C14 C15 C16 121.9(3) . .
C14 C15 H15 119.0 . .
C11 C12 H12 119.6 . .
C13 C12 C11 120.8(3) . .
C13 C12 H12 119.6 . .
C15 C14 H14 120.3 . .
C15 C14 C13 119.4(3) . .
C13 C14 H14 120.3 . .
C12 C13 H13 119.8 . .
C14 C13 C12 120.4(4) . .
C14 C13 H13 119.8 . .
C36 C31 C33 120.0 . .
C36 C31 N10 118.90(12) . .
C33 C31 N10 121.08(12) . .
C31 C36 C35 120.0 . .
C31 C36 N11 119.68(14) . .
C35 C36 N11 120.29(13) . .
C36 C35 H35A 120.0 . .
C32 C35 C36 120.0 . .
C32 C35 H35A 120.0 . .
C35 C32 H32A 120.0 . .
C35 C32 C34 120.0 . .
C34 C32 H32A 120.0 . .
C32 C34 H34A 120.0 . .
C32 C34 C33 120.0 . .
C33 C34 H34A 120.0 . .
C31 C33 H33A 120.0 . .
C34 C33 C31 120.0 . .
C34 C33 H33A 120.0 . .
C47 N14 H14A 116.9 . .
C50 N14 H14A 116.9 . .
C50 N14 C47 126.2(2) . .
C47 C48 H48A 120.0 . .
C47 C48 C45 120.0 . .
C45 C48 H48A 120.0 . .
C48 C47 N14 115.49(12) . .
C46 C47 N14 124.49(12) . .
C46 C47 C48 120.0 . .
C47 C46 H46A 120.0 . .
C47 C46 C49 120.0 . .
C49 C46 H46A 120.0 . .
C46 C49 H49 120.0 . .
C44 C49 C46 120.0 . .
C44 C49 H49 120.0 . .
C49 C44 C45 120.0 . .
C49 C44 C1 119.75(15) . .
C45 C44 C1 119.99(15) . .
C48 C45 H45A 120.0 . .
C44 C45 C48 120.0 . .
C44 C45 H45A 120.0 . .
O9 C50 N14 122.7(2) . .
O9 C50 N15 125.0(3) . .
N15 C50 N14 112.3(2) . .
C22 C21 N8 116.9(3) . .
C20 C21 C22 121.0(3) . .
C20 C21 N8 121.9(3) . .
C8 C9 H9 118.6 . .
C8 C9 C4 122.9(3) . .
C4 C9 H9 118.6 . .
C21 C22 H22A 120.0 . .
C23 C22 C21 119.9(3) . .
C23 C22 H22A 120.0 . .
C56 C51 C53 120.0 . .
C56 C51 N15 118.97(13) . .
C53 C51 N15 120.99(13) . .
C51 C56 C55 120.0 . .
C51 C56 N16 119.49(14) . .
C55 C56 N16 120.47(14) . .
C56 C55 H55 120.0 . .
C54 C55 C56 120.0 . .
C54 C55 H55 120.0 . .
C55 C54 H54 120.0 . .
C55 C54 C52 120.0 . .
C52 C54 H54 120.0 . .
C54 C52 H52A 120.0 . .
C53 C52 C54 120.0 . .
C53 C52 H52A 120.0 . .
C51 C53 H53A 120.0 . .
C52 C53 C51 120.0 . .
C52 C53 H53A 120.0 . .
C9 C4 C5 116.1(3) . .
C9 C4 C3 122.8(3) . .
C5 C4 C3 120.9(3) . .
C7 C6 H6A 118.9 . .
C5 C6 C7 122.2(3) . .
C5 C6 H6A 118.9 . .
C18 C23 H23A 120.0 . .
C22 C23 C18 120.1(3) . .
C22 C23 H23A 120.0 . .
C19 C20 H20 119.9 . .
C21 C20 C19 120.2(3) . .
C21 C20 H20 119.9 . .
C4 C5 H5A 119.6 . .
C6 C5 C4 120.8(3) . .
C6 C5 H5A 119.6 . .
C27 N9 H9A 117.2 . .
C30 N9 H9A 117.2 . .
C30 N9 C27 125.7(2) . .
C36 N11 H11 117.1 . .
C37 N11 C36 125.7(2) . .
C37 N11 H11 117.1 . .
C31 N10 H10 117.5 . .
C30 N10 C31 125.1(2) . .
C30 N10 H10 117.5 . .
C56 N16 H16 117.7 . .
C57 N16 C56 124.7(2) . .
C57 N16 H16 117.7 . .
C50 N15 C51 125.2(2) . .
C50 N15 H15A 117.4 . .
C51 N15 H15A 117.4 . .
C1 N2 C3 114.7(2) . .
O6 C37 N11 121.4(3) . .
O6 C37 N12 124.1(3) . .
N12 C37 N11 114.5(3) . .
C27 C28 H28A 120.2 . .
C29 C28 H28A 120.2 . .
C29 C28 C27 119.6(3) . .
C2 N3 C3 114.4(2) . .
O4 N8 C21 120.6(3) . .
O4 N8 O3 123.5(3) . .
O3 N8 C21 115.8(3) . .
C28 C27 N9 125.2(2) . .
C26 C27 N9 117.3(2) . .
C26 C27 C28 117.5(2) . .
O5 C30 N9 123.8(3) . .
O5 C30 N10 124.1(3) . .
N9 C30 N10 112.1(2) . .
O10 C57 N16 123.3(3) . .
O10 C57 N17 123.2(3) . .
N17 C57 N16 113.5(3) . .
C27 C26 H26 118.8 . .
C25 C26 C27 122.5(3) . .
C25 C26 H26 118.8 . .
N2 C3 C4 118.5(3) . .
N2 C3 N3 124.9(3) . .
N3 C3 C4 116.2(3) . .
C1 N1 C2 114.8(2) . .
C57 N17 H17 117.1 . .
C57 N17 C59 125.8(3) . .
C59 N17 H17 117.1 . .
C37 N12 H12A 117.1 . .
C37 N12 C43 125.8(2) . .
C43 N12 H12A 117.1 . .
C43 C38 H38 120.0 . .
C43 C38 C42 120.0 . .
C42 C38 H38 120.0 . .
C38 C43 N12 123.99(13) . .
C40 C43 N12 115.95(13) . .
C40 C43 C38 120.0 . .
C43 C40 H40A 120.0 . .
C43 C40 C39 120.0 . .
C39 C40 H40A 120.0 . .
C40 C39 H39 120.0 . .
C40 C39 C41 120.0 . .
C41 C39 H39 120.0 . .
C39 C41 C42 120.0 . .
C39 C41 N13 119.55(17) . .
C42 C41 N13 120.40(17) . .
C38 C42 H42A 120.0 . .
C41 C42 C38 120.0 . .
C41 C42 H42A 120.0 . .
C29 C24 C2 121.4(3) . .
C29 C24 C25 119.0(3) . .
C25 C24 C2 119.3(3) . .
C28 C29 H29A 118.9 . .
C24 C29 C28 122.3(3) . .
C24 C29 H29A 118.9 . .
N3 C2 N1 126.0(3) . .
N3 C2 C24 117.7(2) . .
N1 C2 C24 116.0(2) . .
C60 C58 H58A 119.4 . .
C60 C58 C59 121.2(3) . .
C59 C58 H58A 119.4 . .
C58 C60 H60A 120.2 . .
C58 C60 C63 119.6(3) . .
C63 C60 H60A 120.2 . .
C60 C63 C61 120.3(3) . .
C60 C63 N18 119.9(3) . .
C61 C63 N18 119.7(3) . .
C63 C61 H61A 119.7 . .
C62 C61 C63 120.6(3) . .
C62 C61 H61A 119.7 . .
C61 C62 H62 120.6 . .
C61 C62 C59 118.8(3) . .
C59 C62 H62 120.6 . .
C58 C59 N17 117.1(3) . .
C58 C59 C62 119.4(3) . .
C62 C59 N17 123.5(3) . .
N2 C1 C44 116.8(2) . .
N1 C1 C44 117.9(2) . .
N1 C1 N2 125.1(3) . .
C26 C25 C24 119.1(3) . .
C26 C25 H25A 120.5 . .
C24 C25 H25A 120.5 . .
O7 N13 C41 119.6(3) . .
O8 N13 C41 118.6(3) . .
O8 N13 O7 121.7(3) . .
O12 N18 C63 119.3(3) . .
O12 N18 O11 122.7(3) . .
O11 N18 C63 118.0(3) . .
H25B C256 H25C 109.5 . .
H25B C256 H25D 109.5 . .
H25C C256 H25D 109.5 . .
C255 C256 H25B 109.5 . .
C255 C256 H25C 109.5 . .
C255 C256 H25D 109.5 . .
H25E C254 H25F 109.5 . .
H25E C254 H25G 109.5 . .
H25F C254 H25G 109.5 . .
C253 C254 H25E 109.5 . .
C253 C254 H25F 109.5 . .
C253 C254 H25G 109.5 . .
H25H C258 H25I 109.5 . .
H25H C258 H25J 109.5 . .
H25I C258 H25J 109.5 . .
C257 C258 H25H 109.5 . .
C257 C258 H25I 109.5 . .
C257 C258 H25J 109.5 . .
C255 N73 C253 102.1(4) . .
C255 N73 C257 102.6(4) . .
C253 N73 C257 103.8(4) . .
C259 N73 C255 134.1(5) . .
C259 N73 C253 108.2(6) . .
C259 N73 C257 102.6(5) . .
C256 C255 N73 118.3(5) . .
C256 C255 H25K 107.7 . .
C256 C255 H25L 107.7 . .
N73 C255 H25K 107.7 . .
N73 C255 H25L 107.7 . .
H25K C255 H25L 107.1 . .
C254 C253 N73 116.5(5) . .
C254 C253 H25M 108.2 . .
C254 C253 H25N 108.2 . .
N73 C253 H25M 108.2 . .
N73 C253 H25N 108.2 . .
H25M C253 H25N 107.3 . .
C258 C257 N73 118.3(5) . .
C258 C257 H25O 107.7 . .
C258 C257 H25P 107.7 . .
N73 C257 H25O 107.7 . .
N73 C257 H25P 107.7 . .
H25O C257 H25P 107.1 . .
O59 P3 O57 107.84(10) . .
O59 P3 O58 109.95(11) . .
O57 P3 O58 108.33(11) . .
O60 P3 O59 110.50(10) . .
O60 P3 O57 109.90(11) . .
O60 P3 O58 110.27(10) . .
O64 P4 O61 111.03(11) . .
O64 P4 O63 108.87(10) . .
O64 P4 O62 109.97(10) . .
O61 P4 O62 108.44(10) . .
O63 P4 O61 109.19(11) . .
O63 P4 O62 109.32(11) . .
O55 P2 O53 109.21(11) . .
O55 P2 O54 109.78(11) . .
O55 P2 O56 109.32(11) . .
O54 P2 O53 109.60(11) . .
O56 P2 O53 109.44(11) . .
O56 P2 O54 109.47(11) . .
N73 C259 H25Q 108.9 . .
N73 C259 H25R 108.9 . .
H25Q C259 H25R 107.8 . .
C260 C259 N73 113.2(9) . .
C260 C259 H25Q 109.0 . .
C260 C259 H25R 108.9 . .
H26A C261 H26B 109.5 . .
H26A C261 H26C 109.5 . .
H26B C261 H26C 109.5 . .
C260 C261 H26A 109.5 . .
C260 C261 H26B 109.5 . .
C260 C261 H26C 109.5 . .
C259 C260 C261 110.8(11) . .
C259 C260 H26D 109.5 . .
C259 C260 H26E 109.5 . .
C261 C260 H26D 109.5 . .
C261 C260 H26E 109.5 . .
H26D C260 H26E 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C64 C67 1.505(4) .
C64 N19 1.314(4) .
C64 N21 1.339(3) .
C65 C87 1.474(4) .
C65 N19 1.344(4) .
C65 N20 1.347(3) .
C66 C107 1.494(4) .
C66 N20 1.307(4) .
C66 N21 1.353(4) .
C67 C68 1.380(4) .
C67 C72 1.368(4) .
C68 H68 0.9500 .
C68 C69 1.376(4) .
C69 H69 0.9500 .
C69 C70 1.371(4) .
C70 C71 1.423(4) .
C70 N22 1.402(3) .
C71 H71 0.9500 .
C71 C72 1.384(4) .
C72 H72 0.9500 .
C73 N22 1.399(4) .
C73 N23 1.380(4) .
C73 O13 1.182(3) .
C74 C75 1.3900 .
C74 C79 1.3900 .
C74 N23 1.384(3) .
C75 H75 0.9500 .
C75 C76 1.3900 .
C76 H76 0.9500 .
C76 C77 1.3900 .
C77 H77 0.9500 .
C77 C78 1.3900 .
C78 H78 0.9500 .
C78 C79 1.3900 .
C79 N24 1.395(3) .
C80 N24 1.368(4) .
C80 N25 1.360(5) .
C80 O14 1.231(5) .
C81 C82 1.3900 .
C81 C86 1.3900 .
C81 N25 1.403(3) .
C82 H82 0.9500 .
C82 C83 1.3900 .
C83 H83 0.9500 .
C83 C84 1.3900 .
C84 C85 1.3900 .
C84 N26 1.444(5) .
C85 H85 0.9500 .
C85 C86 1.3900 .
C86 H86 0.9500 .
C87 C88 1.411(4) .
C87 C92 1.391(4) .
C88 H88 0.9500 .
C88 C89 1.369(5) .
C89 H89 0.9500 .
C89 C90 1.397(4) .
C90 C91 1.405(4) .
C90 N27 1.399(4) .
C91 H91 0.9500 .
C91 C92 1.363(4) .
C92 H92 0.9500 .
C93 N27 1.351(3) .
C93 N28 1.397(4) .
C93 O17 1.230(4) .
C94 C95 1.401(5) .
C94 C99 1.399(5) .
C94 N28 1.396(4) .
C95 H95 0.9500 .
C95 C96 1.356(5) .
C96 H96 0.9500 .
C96 C97 1.388(6) .
C97 H97 0.9500 .
C97 C98 1.338(6) .
C98 H98 0.9500 .
C98 C99 1.374(5) .
C99 N29 1.417(4) .
C100 N29 1.352(5) .
C100 N30 1.380(4) .
C100 O18 1.231(4) .
C101 C102 1.3900 .
C101 C106 1.3900 .
C101 N30 1.424(3) .
C102 H102 0.9500 .
C102 C103 1.3900 .
C103 H103 0.9500 .
C103 C104 1.3900 .
C104 C105 1.3900 .
C104 N31 1.469(4) .
C105 H105 0.9500 .
C105 C106 1.3900 .
C106 H106 0.9500 .
C107 C108 1.405(4) .
C107 C112 1.368(4) .
C108 H108 0.9500 .
C108 C109 1.360(4) .
C109 H109 0.9500 .
C109 C110 1.395(4) .
C110 C111 1.391(4) .
C110 N32 1.413(3) .
C111 H111 0.9500 .
C111 C112 1.364(4) .
C112 H112 0.9500 .
C113 N32 1.383(4) .
C113 N33 1.355(4) .
C113 O21 1.211(4) .
C114 C115 1.3900 .
C114 C119 1.3900 .
C114 N33 1.423(3) .
C115 H115 0.9500 .
C115 C116 1.3900 .
C116 H116 0.9500 .
C116 C117 1.3900 .
C117 H117 0.9500 .
C117 C118 1.3900 .
C118 H118 0.9500 .
C118 C119 1.3900 .
C119 N34 1.383(4) .
C120 N34 1.324(5) .
C120 N35 1.425(6) .
C120 O22 1.206(4) .
C121 C122 1.3900 .
C121 C126 1.3900 .
C121 N35 1.444(4) .
C122 H122 0.9500 .
C122 C123 1.3900 .
C123 H123 0.9500 .
C123 C124 1.3900 .
C124 C125 1.3900 .
C124 N36 1.458(5) .
C125 H125 0.9500 .
C125 C126 1.3900 .
C126 H126 0.9500 .
C127 C150 1.487(4) .
C127 N37 1.338(3) .
C127 N39 1.318(4) .
C128 C170 1.470(4) .
C128 N37 1.366(4) .
C128 N38 1.327(4) .
C129 C130 1.450(4) .
C129 N38 1.372(4) .
C129 N39 1.341(4) .
C130 C131 1.394(4) .
C130 C135 1.413(4) .
C131 H131 0.9500 .
C131 C132 1.352(4) .
C132 H132 0.9500 .
C132 C133 1.396(4) .
C133 C134 1.410(4) .
C133 N40 1.398(3) .
C134 H134 0.9500 .
C134 C135 1.346(4) .
C135 H135 0.9500 .
C136 N40 1.424(4) .
C136 N41 1.359(4) .
C136 O25 1.196(4) .
C137 C138 1.378(5) .
C137 C142 1.413(5) .
C137 N41 1.416(5) .
C138 H138 0.9500 .
C138 C139 1.405(6) .
C139 H139 0.9500 .
C139 C140 1.382(7) .
C140 H140 0.9500 .
C140 C141 1.357(6) .
C141 H141 0.9500 .
C141 C142 1.415(5) .
C142 N42 1.407(4) .
C143 N42 1.347(5) .
C143 N43 1.375(5) .
C143 O26 1.225(5) .
C144 C145 1.3900 .
C144 C149 1.3900 .
C144 N43 1.418(3) .
C145 H145 0.9500 .
C145 C146 1.3900 .
C146 H146 0.9500 .
C146 C147 1.3900 .
C147 C148 1.3900 .
C147 N44 1.431(5) .
C148 H148 0.9500 .
C148 C149 1.3900 .
C149 H149 0.9500 .
C150 C151 1.397(4) .
C150 C155 1.388(4) .
C151 H151 0.9500 .
C151 C152 1.411(4) .
C152 H152 0.9500 .
C152 C153 1.388(4) .
C153 C154 1.403(4) .
C153 N45 1.392(4) .
C154 H154 0.9500 .
C154 C155 1.408(4) .
C155 H155 0.9500 .
C156 N45 1.391(4) .
C156 N46 1.372(4) .
C156 O29 1.224(4) .
C157 C158 1.400(5) .
C157 C162 1.402(5) .
C157 N46 1.400(4) .
C158 H158 0.9500 .
C158 C159 1.376(5) .
C159 H159 0.9500 .
C159 C160 1.366(6) .
C160 H160 0.9500 .
C160 C161 1.362(5) .
C161 H161 0.9500 .
C161 C162 1.434(5) .
C162 N47 1.400(4) .
C163 N47 1.363(4) .
C163 N48 1.382(4) .
C163 O30 1.241(4) .
C164 C165 1.3900 .
C164 C169 1.3900 .
C164 N48 1.409(3) .
C165 H165 0.9500 .
C165 C166 1.3900 .
C166 H166 0.9500 .
C166 C167 1.3900 .
C167 C168 1.3900 .
C167 N49 1.462(4) .
C168 H168 0.9500 .
C168 C169 1.3900 .
C169 H169 0.9500 .
C170 C171 1.369(4) .
C170 C175 1.400(4) .
C171 H171 0.9500 .
C171 C172 1.394(4) .
C172 H172 0.9500 .
C172 C173 1.398(4) .
C173 C174 1.376(4) .
C173 N50 1.403(3) .
C174 H174 0.9500 .
C174 C175 1.372(4) .
C175 H175 0.9500 .
C176 N50 1.369(4) .
C176 N51 1.375(4) .
C176 O33 1.225(4) .
C177 C178 1.3900 .
C177 C182 1.3900 .
C177 N51 1.420(3) .
C178 H178 0.9500 .
C178 C179 1.3900 .
C179 H179 0.9500 .
C179 C180 1.3900 .
C180 H180 0.9500 .
C180 C181 1.3900 .
C181 H181 0.9500 .
C181 C182 1.3900 .
C182 N52 1.415(4) .
C183 N52 1.326(5) .
C183 N53 1.399(5) .
C183 O34 1.233(4) .
C184 C185 1.3900 .
C184 C189 1.3900 .
C184 N53 1.410(4) .
C185 H185 0.9500 .
C185 C186 1.3900 .
C186 H186 0.9500 .
C186 C187 1.3900 .
C187 C188 1.3900 .
C187 N54 1.432(5) .
C188 H188 0.9500 .
C188 C189 1.3900 .
C189 H189 0.9500 .
C190 C193 1.472(4) .
C190 N55 1.359(4) .
C190 N56 1.328(4) .
C191 C213 1.529(4) .
C191 N55 1.352(4) .
C191 N57 1.283(4) .
C192 C233 1.455(4) .
C192 N56 1.369(4) .
C192 N57 1.356(4) .
C193 C194 1.341(4) .
C193 C198 1.402(4) .
C194 H194 0.9500 .
C194 C195 1.385(4) .
C195 H195 0.9500 .
C195 C196 1.436(4) .
C196 C197 1.375(4) .
C196 N58 1.401(3) .
C197 H197 0.9500 .
C197 C198 1.357(4) .
C198 H198 0.9500 .
C199 N58 1.350(4) .
C199 N59 1.379(4) .
C199 O37 1.231(4) .
C200 C201 1.403(6) .
C200 C205 1.435(5) .
C200 N59 1.413(4) .
C201 H201 0.9500 .
C201 C202 1.402(5) .
C202 H202 0.9500 .
C202 C203 1.387(8) .
C203 H203 0.9500 .
C203 C204 1.345(7) .
C204 H204 0.9500 .
C204 C205 1.374(5) .
C205 N60 1.381(5) .
C206 N60 1.349(4) .
C206 N61 1.387(5) .
C206 O38 1.200(4) .
C207 C208 1.3900 .
C207 C212 1.3900 .
C207 N61 1.432(3) .
C208 H208 0.9500 .
C208 C209 1.3900 .
C209 H209 0.9500 .
C209 C210 1.3900 .
C210 C211 1.3900 .
C210 N62 1.471(4) .
C211 H211 0.9500 .
C211 C212 1.3900 .
C212 H212 0.9500 .
C213 C214 1.385(5) .
C213 C218 1.403(4) .
C214 H214 0.9500 .
C214 C215 1.382(5) .
C215 H215 0.9500 .
C215 C216 1.408(4) .
C216 C217 1.383(4) .
C216 N63 1.393(4) .
C217 H217 0.9500 .
C217 C218 1.389(4) .
C218 H218 0.9500 .
C219 N63 1.396(4) .
C219 N64 1.364(4) .
C219 O41 1.191(4) .
C220 C221 1.414(5) .
C220 C225 1.376(5) .
C220 N64 1.444(4) .
C221 H221 0.9500 .
C221 C222 1.388(5) .
C222 H222 0.9500 .
C222 C223 1.361(6) .
C223 H223 0.9500 .
C223 C224 1.351(6) .
C224 H224 0.9500 .
C224 C225 1.395(5) .
C225 N65 1.417(4) .
C226 N65 1.360(4) .
C226 N66 1.385(5) .
C226 O42 1.233(4) .
C227 C228 1.3900 .
C227 C232 1.3900 .
C227 N66 1.421(3) .
C228 H228 0.9500 .
C228 C229 1.3900 .
C229 H229 0.9500 .
C229 C230 1.3900 .
C230 C231 1.3900 .
C230 N67 1.442(4) .
C231 H231 0.9500 .
C231 C232 1.3900 .
C232 H232 0.9500 .
C233 C234 1.387(4) .
C233 C238 1.400(4) .
C234 H234 0.9500 .
C234 C235 1.348(4) .
C235 H235 0.9500 .
C235 C236 1.414(4) .
C236 C237 1.422(4) .
C236 N68 1.368(4) .
C237 H237 0.9500 .
C237 C238 1.353(4) .
C238 H238 0.9500 .
C239 N68 1.400(4) .
C239 N69 1.364(4) .
C239 O45 1.224(4) .
C240 C241 1.408(5) .
C240 C245 1.410(5) .
C240 N69 1.413(5) .
C241 H241 0.9500 .
C241 C242 1.409(7) .
C242 H242 0.9500 .
C242 C243 1.356(6) .
C243 H243 0.9500 .
C243 C244 1.351(6) .
C244 H244 0.9500 .
C244 C245 1.381(6) .
C245 N70 1.434(5) .
C246 N70 1.390(5) .
C246 N71 1.381(5) .
C246 O46 1.239(5) .
C247 C248 1.3900 .
C247 C252 1.3900 .
C247 N71 1.402(3) .
C248 H248 0.9500 .
C248 C249 1.3900 .
C249 H249 0.9500 .
C249 C250 1.3900 .
C250 C251 1.3900 .
C250 N72 1.403(4) .
C251 H251 0.9500 .
C251 C252 1.3900 .
C252 H252 0.9500 .
C262 C263 1.421(7) .
C262 N7AA 1.526(6) .
C263 C264 1.571(7) .
C264 C265 1.602(9) .
C266 C267 1.581(9) .
C266 N7AA 1.512(6) .
C267 C268 1.637(10) .
C270 C271 1.435(7) .
C270 N7AA 1.545(6) .
C271 C272 1.509(10) .
C272 C273 1.370(10) .
C274 C275 1.478(7) .
C274 N7AA 1.530(7) .
C275 C276 1.546(10) .
C276 C277 1.600(14) .
C278 C279 1.483(7) .
C278 N75 1.573(6) .
C279 C280 1.480(9) .
C280 C281 1.448(10) .
C282 C283 1.515(8) .
C282 N75 1.511(7) .
C283 C284 1.561(11) .
C284 C285 1.603(14) .
C286 C287 1.417(8) .
C286 N75 1.532(6) .
C287 C288 1.480(7) .
C288 C289 1.627(9) .
C290 C291 1.591(8) .
C290 N75 1.526(6) .
C291 C292 1.549(6) .
C294 C295 1.498(8) .
C294 N76 1.568(6) .
C295 C296 1.522(9) .
C296 C297 1.359(10) .
C298 C299 1.548(9) .
C298 N76 1.564(6) .
C299 C300 1.639(9) .
C302 C303 1.433(7) .
C302 N76 1.562(6) .
C303 C304 1.547(8) .
C304 C305 1.572(9) .
C306 C307 1.455(7) .
C306 N76 1.519(7) .
C307 C308 1.550(6) .
C308 C309 1.560(7) .
C311 O70 1.799(9) .
C315 O69 1.845(12) .
O68 K1 2.952(9) .
O68 O67 2.530(12) .
C320 O65 1.861(15) .
C324 O74 1.494(12) .
C324 O73 1.757(10) .
O74 C325 1.454(9) .
C326 C328 0.941(11) .
C326 K2 3.268(9) .
C326 C325 1.979(19) .
C328 C329 1.976(17) .
O82 K3 3.009(7) .
O81 K3 3.088(7) .
O80 K3 3.025(6) .
O80 C337 1.916(19) .
C338 O79 1.855(10) .
C338 C337 1.809(19) .
C340 O79 1.823(13) .
C427 C426 1.831(14) .
C426 C421 1.549(6) .
K1 O28 2.915(5) 7_545
K1 O65 2.826(8) .
K1 O66 3.156(9) .
K1 O67 2.708(6) .
K1 O69 3.119(6) .
K1 O70 3.043(6) .
K2 O48 2.960(4) 7
K2 O72 2.932(7) .
K2 O73 3.044(9) .
K2 O76 3.154(9) .
K3 O16 2.908(5) .
K3 O78 2.877(8) .
K3 O79 2.774(6) .
K3 O83 3.184(9) .
K4 O85 3.217(13) 7
K4 O85 3.217(13) .
K4 C1AA 3.254(11) 7
K4 C1AA 3.254(11) .
K4 C0AA 3.316(10) .
K4 C0AA 3.316(10) 7
N77 C402 1.564(6) .
N77 C406 1.563(6) .
N77 C401 1.526(5) .
N77 C400 1.519(5) .
N22 H22 0.8800 .
N23 H23 0.8800 .
N24 H24 0.8800 .
N25 H25 0.8800 .
N26 O15 1.225(7) .
N26 O16 1.179(7) .
N27 H27 0.8800 .
N28 H28 0.8800 .
N29 H29 0.8800 .
N30 H30 0.8800 .
N31 O19 1.219(7) .
N31 O20 1.175(6) .
N32 H32 0.8800 .
N33 H33 0.8800 .
N34 H34 0.8800 .
N35 H35 0.8800 .
N36 O23 1.223(5) .
N36 O24 1.200(6) .
N40 H40 0.8800 .
N41 H41 0.8800 .
N42 H42 0.8800 .
N43 H43 0.8800 .
N44 O27 1.190(6) .
N44 O28 1.201(7) .
N45 H45 0.8800 .
N46 H46 0.8800 .
N47 H47 0.8800 .
N48 H48 0.8800 .
N49 O31 1.233(6) .
N49 O32 1.171(6) .
N50 H50 0.8800 .
N51 H51 0.8800 .
N52 H52 0.8800 .
N53 H53 0.8800 .
N54 O35 1.216(5) .
N54 O36 1.209(6) .
N58 H58 0.8800 .
N59 H59 0.8800 .
N60 H60 0.8800 .
N61 H61 0.8800 .
N62 O39 1.215(4) .
N62 O40 1.209(5) .
N63 H63 0.8800 .
N64 H64 0.8800 .
N65 H65 0.8800 .
N66 H66 0.8800 .
N67 O43 1.190(5) .
N67 O44 1.221(6) .
N68 H68A 0.8800 .
N69 H69A 0.8800 .
N70 H70 0.8800 .
N71 H71A 0.8800 .
N72 O47 1.195(7) .
N72 O48 1.191(6) .
O28 K1 2.916(5) 7_545
O48 K2 2.960(4) 7
O49 P1 1.5188(18) .
O50 P1 1.5442(18) .
O51 P1 1.546(2) .
O52 P1 1.528(2) .
O86 C1AA 1.822(16) .
C410 C400 1.572(7) .
C412 N78 1.495(7) .
C412 C411 1.277(19) .
N78 C411 1.512(7) .
N78 C425 1.530(6) .
N78 C421 1.499(5) .
C402 C403 1.587(7) .
C407 C406 1.603(6) .
C401 C409 1.570(6) .
C409 C435 2.782(13) .
N82 C441 1.507(6) .
N82 C443 1.498(7) .
C440 C444 1.625(12) .
C442 C441 1.565(7) .
C443 C444 1.603(13) .
N5 H5 0.8800 .
N5 C11 1.401(4) .
N5 C10 1.361(4) .
O1 C10 1.223(3) .
N4 H4 0.8800 .
N4 C7 1.394(3) .
N4 C10 1.362(4) .
N7 H7 0.8800 .
N7 C18 1.405(4) .
N7 C17 1.373(4) .
C18 C19 1.390(4) .
C18 C23 1.397(4) .
N6 H6 0.8800 .
N6 C17 1.364(4) .
N6 C16 1.413(4) .
C17 O2 1.233(4) .
C11 C16 1.404(4) .
C11 C12 1.403(4) .
C19 H19 0.9500 .
C19 C20 1.398(5) .
C8 H8 0.9500 .
C8 C7 1.403(4) .
C8 C9 1.369(4) .
C7 C6 1.370(4) .
C16 C15 1.396(4) .
C15 H15 0.9500 .
C15 C14 1.370(5) .
C12 H12 0.9500 .
C12 C13 1.375(5) .
C14 H14 0.9500 .
C14 C13 1.376(6) .
C13 H13 0.9500 .
O9 C50 1.226(3) .
C31 C36 1.3900 .
C31 C33 1.3900 .
C31 N10 1.412(2) .
C36 C35 1.3900 .
C36 N11 1.411(3) .
C35 H35A 0.9500 .
C35 C32 1.3900 .
C32 H32A 0.9500 .
C32 C34 1.3900 .
C34 H34A 0.9500 .
C34 C33 1.3900 .
C33 H33A 0.9500 .
N14 H14A 0.8800 .
N14 C47 1.421(2) .
N14 C50 1.372(3) .
C48 H48A 0.9500 .
C48 C47 1.3900 .
C48 C45 1.3900 .
C47 C46 1.3900 .
C46 H46A 0.9500 .
C46 C49 1.3900 .
C49 H49 0.9500 .
C49 C44 1.3900 .
C44 C45 1.3900 .
C44 C1 1.481(3) .
C45 H45A 0.9500 .
C50 N15 1.354(4) .
C21 C22 1.404(5) .
C21 C20 1.311(5) .
C21 N8 1.474(5) .
C9 H9 0.9500 .
C9 C4 1.391(4) .
C22 H22A 0.9500 .
C22 C23 1.357(5) .
C51 C56 1.3900 .
C51 C53 1.3900 .
C51 N15 1.431(2) .
C56 C55 1.3900 .
C56 N16 1.409(3) .
C55 H55 0.9500 .
C55 C54 1.3900 .
C54 H54 0.9500 .
C54 C52 1.3900 .
C52 H52A 0.9500 .
C52 C53 1.3900 .
C53 H53A 0.9500 .
C4 C5 1.419(4) .
C4 C3 1.462(4) .
C6 H6A 0.9500 .
C6 C5 1.357(4) .
C23 H23A 0.9500 .
C20 H20 0.9500 .
C5 H5A 0.9500 .
O5 C30 1.229(3) .
N9 H9A 0.8800 .
N9 C27 1.412(3) .
N9 C30 1.374(3) .
N11 H11 0.8800 .
N11 C37 1.379(4) .
O6 C37 1.240(4) .
N10 H10 0.8800 .
N10 C30 1.376(3) .
O10 C57 1.231(4) .
N16 H16 0.8800 .
N16 C57 1.379(4) .
N15 H15A 0.8800 .
N2 C3 1.343(4) .
N2 C1 1.342(4) .
C37 N12 1.365(4) .
C28 H28A 0.9500 .
C28 C27 1.404(4) .
C28 C29 1.373(4) .
N3 C3 1.354(4) .
N3 C2 1.322(4) .
N8 O4 1.192(4) .
N8 O3 1.203(4) .
C27 C26 1.384(4) .
C57 N17 1.362(4) .
C26 H26 0.9500 .
C26 C25 1.371(4) .
N1 C2 1.342(4) .
N1 C1 1.335(4) .
N17 H17 0.8800 .
N17 C59 1.422(4) .
N12 H12A 0.8800 .
N12 C43 1.397(3) .
C38 H38 0.9500 .
C38 C43 1.3900 .
C38 C42 1.3900 .
C43 C40 1.3900 .
C40 H40A 0.9500 .
C40 C39 1.3900 .
C39 H39 0.9500 .
C39 C41 1.3900 .
C41 C42 1.3900 .
C41 N13 1.426(3) .
C42 H42A 0.9500 .
C24 C29 1.357(4) .
C24 C2 1.497(4) .
C24 C25 1.397(4) .
C29 H29A 0.9500 .
C58 H58A 0.9500 .
C58 C60 1.353(5) .
C58 C59 1.385(4) .
C60 H60A 0.9500 .
C60 C63 1.356(5) .
C63 C61 1.390(5) .
C63 N18 1.466(5) .
C61 H61A 0.9500 .
C61 C62 1.364(5) .
C62 H62 0.9500 .
C62 C59 1.388(4) .
C25 H25A 0.9500 .
O7 N13 1.227(4) .
N13 O8 1.225(4) .
O12 N18 1.206(4) .
N18 O11 1.240(4) .
C256 H25B 0.9800 .
C256 H25C 0.9800 .
C256 H25D 0.9800 .
C256 C255 1.497(7) .
C254 H25E 0.9800 .
C254 H25F 0.9800 .
C254 H25G 0.9800 .
C254 C253 1.500(7) .
C258 H25H 0.9800 .
C258 H25I 0.9800 .
C258 H25J 0.9800 .
C258 C257 1.473(8) .
N73 C255 1.578(7) .
N73 C253 1.627(8) .
N73 C257 1.632(8) .
N73 C259 1.531(7) .
C255 H25K 0.9900 .
C255 H25L 0.9900 .
C253 H25M 0.9900 .
C253 H25N 0.9900 .
C257 H25O 0.9900 .
C257 H25P 0.9900 .
P3 O59 1.5439(19) .
P3 O57 1.543(2) .
P3 O60 1.5278(18) .
P3 O58 1.5511(18) .
P4 O64 1.5065(18) .
P4 O61 1.5487(19) .
P4 O63 1.534(2) .
P4 O62 1.5655(19) .
P2 O55 1.529(2) .
P2 O53 1.562(2) .
P2 O54 1.545(2) .
P2 O56 1.535(2) .
C259 H25Q 0.9900 .
C259 H25R 0.9900 .
C259 C260 1.282(16) .
C261 H26A 0.9800 .
C261 H26B 0.9800 .
C261 H26C 0.9800 .
C261 C260 1.342(18) .
C260 H26D 0.9900 .
C260 H26E 0.9900 .
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_4
C64 C67 C68 C69 176.3(3) .
C64 C67 C72 C71 -177.6(3) .
C65 C87 C88 C89 174.7(3) .
C65 C87 C92 C91 -175.3(3) .
C66 C107 C108 C109 175.6(3) .
C66 C107 C112 C111 -174.6(3) .
C67 C64 N19 C65 -179.1(3) .
C67 C64 N21 C66 178.3(3) .
C67 C68 C69 C70 2.4(5) .
C68 C67 C72 C71 1.3(5) .
C68 C69 C70 C71 -0.9(4) .
C68 C69 C70 N22 -179.8(3) .
C69 C70 C71 C72 -0.4(4) .
C69 C70 N22 C73 174.3(3) .
C70 C71 C72 C67 0.2(5) .
C71 C70 N22 C73 -4.5(4) .
C72 C67 C68 C69 -2.6(4) .
C74 C75 C76 C77 0.0 .
C74 C79 N24 C80 142.4(3) .
C75 C74 C79 C78 0.0 .
C75 C74 C79 N24 -178.9(2) .
C75 C74 N23 C73 20.2(4) .
C75 C76 C77 C78 0.0 .
C76 C77 C78 C79 0.0 .
C77 C78 C79 C74 0.0 .
C77 C78 C79 N24 178.9(2) .
C78 C79 N24 C80 -36.5(4) .
C79 C74 C75 C76 0.0 .
C79 C74 N23 C73 -161.7(2) .
C81 C82 C83 C84 0.0 .
C82 C81 C86 C85 0.0 .
C82 C81 N25 C80 -4.2(4) .
C82 C83 C84 C85 0.0 .
C82 C83 C84 N26 -174.0(4) .
C83 C84 C85 C86 0.0 .
C83 C84 N26 O15 -4.1(7) .
C83 C84 N26 O16 -179.0(4) .
C84 C85 C86 C81 0.0 .
C84 N26 O16 K3 -159.1(4) .
C85 C84 N26 O15 -178.3(4) .
C85 C84 N26 O16 6.8(7) .
C86 C81 C82 C83 0.0 .
C86 C81 N25 C80 175.1(3) .
C87 C65 N19 C64 179.8(3) .
C87 C65 N20 C66 -178.9(3) .
C87 C88 C89 C90 0.5(5) .
C88 C87 C92 C91 -0.4(5) .
C88 C89 C90 C91 0.1(5) .
C88 C89 C90 N27 -179.2(3) .
C89 C90 C91 C92 -0.8(4) .
C89 C90 N27 C93 179.1(3) .
C90 C91 C92 C87 0.9(5) .
C91 C90 N27 C93 -0.1(5) .
C92 C87 C88 C89 -0.3(5) .
C94 C95 C96 C97 -2.0(7) .
C94 C99 N29 C100 149.9(4) .
C95 C94 C99 C98 -2.3(5) .
C95 C94 C99 N29 179.0(3) .
C95 C94 N28 C93 28.6(5) .
C95 C96 C97 C98 1.0(7) .
C96 C97 C98 C99 -0.8(8) .
C97 C98 C99 C94 1.5(7) .
C97 C98 C99 N29 -180.0(4) .
C98 C99 N29 C100 -28.7(6) .
C99 C94 C95 C96 2.7(6) .
C99 C94 N28 C93 -155.7(3) .
C101 C102 C103 C104 0.0 .
C102 C101 C106 C105 0.0 .
C102 C101 N30 C100 -16.2(4) .
C102 C103 C104 C105 0.0 .
C102 C103 C104 N31 -178.8(4) .
C103 C104 C105 C106 0.0 .
C103 C104 N31 O19 -5.0(7) .
C103 C104 N31 O20 176.9(4) .
C104 C105 C106 C101 0.0 .
C105 C104 N31 O19 176.2(5) .
C105 C104 N31 O20 -1.9(7) .
C106 C101 C102 C103 0.0 .
C106 C101 N30 C100 166.6(3) .
C107 C66 N20 C65 176.0(2) .
C107 C66 N21 C64 -176.0(3) .
C107 C108 C109 C110 -0.7(5) .
C108 C107 C112 C111 0.4(4) .
C108 C109 C110 C111 0.0(4) .
C108 C109 C110 N32 -177.9(3) .
C109 C110 C111 C112 0.8(4) .
C109 C110 N32 C113 173.4(3) .
C110 C111 C112 C107 -1.0(5) .
C111 C110 N32 C113 -4.4(4) .
C112 C107 C108 C109 0.5(5) .
C114 C115 C116 C117 0.0 .
C114 C119 N34 C120 151.4(2) .
C115 C114 C119 C118 0.0 .
C115 C114 C119 N34 176.2(2) .
C115 C114 N33 C113 27.7(3) .
C115 C116 C117 C118 0.0 .
C116 C117 C118 C119 0.0 .
C117 C118 C119 C114 0.0 .
C117 C118 C119 N34 -176.2(2) .
C118 C119 N34 C120 -32.5(3) .
C119 C114 C115 C116 0.0 .
C119 C114 N33 C113 -156.8(2) .
C121 C122 C123 C124 0.0 .
C122 C121 C126 C125 0.0 .
C122 C121 N35 C120 5.2(4) .
C122 C123 C124 C125 0.0 .
C122 C123 C124 N36 176.8(3) .
C123 C124 C125 C126 0.0 .
C123 C124 N36 O23 1.3(5) .
C123 C124 N36 O24 163.4(5) .
C124 C125 C126 C121 0.0 .
C125 C124 N36 O23 178.1(3) .
C125 C124 N36 O24 -19.8(6) .
C126 C121 C122 C123 0.0 .
C126 C121 N35 C120 -174.3(3) .
C127 C150 C151 C152 -176.5(3) .
C127 C150 C155 C154 175.7(3) .
C128 C170 C171 C172 -175.3(3) .
C128 C170 C175 C174 174.4(3) .
C129 C130 C131 C132 176.3(3) .
C129 C130 C135 C134 -177.5(3) .
C130 C129 N38 C128 176.7(3) .
C130 C129 N39 C127 -178.5(3) .
C130 C131 C132 C133 1.2(5) .
C131 C130 C135 C134 -1.3(4) .
C131 C132 C133 C134 -1.2(4) .
C131 C132 C133 N40 -179.2(3) .
C132 C133 C134 C135 0.0(4) .
C132 C133 N40 C136 173.8(3) .
C133 C134 C135 C130 1.2(5) .
C134 C133 N40 C136 -4.0(4) .
C135 C130 C131 C132 0.1(4) .
C137 C138 C139 C140 1.4(8) .
C137 C142 N42 C143 143.0(4) .
C138 C137 C142 C141 2.1(6) .
C138 C137 C142 N42 -179.6(4) .
C138 C137 N41 C136 19.9(6) .
C138 C139 C140 C141 -2.4(9) .
C139 C140 C141 C142 3.2(8) .
C140 C141 C142 C137 -3.0(6) .
C140 C141 C142 N42 178.7(4) .
C141 C142 N42 C143 -38.8(5) .
C142 C137 C138 C139 -1.4(7) .
C142 C137 N41 C136 -159.7(3) .
C144 C145 C146 C147 0.0 .
C145 C144 C149 C148 0.0 .
C145 C144 N43 C143 -4.6(4) .
C145 C146 C147 C148 0.0 .
C145 C146 C147 N44 -175.5(4) .
C146 C147 C148 C149 0.0 .
C146 C147 N44 O27 3.7(8) .
C146 C147 N44 O28 -178.0(4) .
C147 C148 C149 C144 0.0 .
C147 N44 O28 K1 -156.6(4) 7_545
C148 C147 N44 O27 -171.9(5) .
C148 C147 N44 O28 6.4(7) .
C149 C144 C145 C146 0.0 .
C149 C144 N43 C143 174.1(3) .
C150 C127 N37 C128 -177.5(3) .
C150 C127 N39 C129 -179.8(3) .
C150 C151 C152 C153 2.5(5) .
C151 C150 C155 C154 1.4(5) .
C151 C152 C153 C154 -2.1(5) .
C151 C152 C153 N45 177.3(3) .
C152 C153 C154 C155 1.4(5) .
C152 C153 N45 C156 0.5(5) .
C153 C154 C155 C150 -1.0(5) .
C154 C153 N45 C156 179.9(3) .
C155 C150 C151 C152 -2.1(5) .
C157 C158 C159 C160 -4.2(8) .
C157 C162 N47 C163 146.6(4) .
C158 C157 C162 C161 0.5(6) .
C158 C157 C162 N47 176.9(4) .
C158 C157 N46 C156 28.2(5) .
C158 C159 C160 C161 -0.4(8) .
C159 C160 C161 C162 4.8(8) .
C160 C161 C162 C157 -4.8(7) .
C160 C161 C162 N47 178.9(4) .
C161 C162 N47 C163 -37.1(6) .
C162 C157 C158 C159 4.0(7) .
C162 C157 N46 C156 -156.5(3) .
C164 C165 C166 C167 0.0 .
C165 C164 C169 C168 0.0 .
C165 C164 N48 C163 -17.7(4) .
C165 C166 C167 C168 0.0 .
C165 C166 C167 N49 -175.9(3) .
C166 C167 C168 C169 0.0 .
C166 C167 N49 O31 -8.5(6) .
C166 C167 N49 O32 -179.6(4) .
C167 C168 C169 C164 0.0 .
C168 C167 N49 O31 175.4(4) .
C168 C167 N49 O32 4.3(6) .
C169 C164 C165 C166 0.0 .
C169 C164 N48 C163 166.7(3) .
C170 C128 N37 C127 175.6(3) .
C170 C128 N38 C129 -176.5(3) .
C170 C171 C172 C173 1.9(4) .
C171 C170 C175 C174 -0.4(5) .
C171 C172 C173 C174 -2.1(4) .
C171 C172 C173 N50 177.6(3) .
C172 C173 C174 C175 1.2(4) .
C172 C173 N50 C176 -6.2(4) .
C173 C174 C175 C170 0.1(5) .
C174 C173 N50 C176 173.5(3) .
C175 C170 C171 C172 -0.6(4) .
C177 C178 C179 C180 0.0 .
C177 C182 N52 C183 150.9(2) .
C178 C177 C182 C181 0.0 .
C178 C177 C182 N52 175.3(2) .
C178 C177 N51 C176 27.8(3) .
C178 C179 C180 C181 0.0 .
C179 C180 C181 C182 0.0 .
C180 C181 C182 C177 0.0 .
C180 C181 C182 N52 -175.2(2) .
C181 C182 N52 C183 -33.9(3) .
C182 C177 C178 C179 0.0 .
C182 C177 N51 C176 -156.1(2) .
C184 C185 C186 C187 0.0 .
C185 C184 C189 C188 0.0 .
C185 C184 N53 C183 5.7(4) .
C185 C186 C187 C188 0.0 .
C185 C186 C187 N54 177.2(3) .
C186 C187 C188 C189 0.0 .
C186 C187 N54 O35 -2.0(6) .
C186 C187 N54 O36 173.8(4) .
C187 C188 C189 C184 0.0 .
C188 C187 N54 O35 175.1(3) .
C188 C187 N54 O36 -9.2(5) .
C189 C184 C185 C186 0.0 .
C189 C184 N53 C183 -174.5(3) .
C190 C193 C194 C195 -175.2(3) .
C190 C193 C198 C197 175.2(3) .
C191 C213 C214 C215 175.7(3) .
C191 C213 C218 C217 -175.7(3) .
C192 C233 C234 C235 175.2(3) .
C192 C233 C238 C237 -175.7(3) .
C193 C190 N55 C191 175.6(2) .
C193 C190 N56 C192 -175.8(2) .
C193 C194 C195 C196 -0.8(4) .
C194 C193 C198 C197 -2.2(4) .
C194 C195 C196 C197 -0.6(4) .
C194 C195 C196 N58 179.7(3) .
C195 C196 C197 C198 0.6(4) .
C195 C196 N58 C199 -8.2(4) .
C196 C197 C198 C193 0.9(5) .
C197 C196 N58 C199 172.1(3) .
C198 C193 C194 C195 2.1(5) .
C200 C201 C202 C203 -1.6(6) .
C200 C205 N60 C206 151.9(3) .
C201 C200 C205 C204 -0.2(5) .
C201 C200 C205 N60 175.7(3) .
C201 C200 N59 C199 28.2(4) .
C201 C202 C203 C204 1.2(6) .
C202 C203 C204 C205 -0.2(7) .
C203 C204 C205 C200 -0.2(6) .
C203 C204 C205 N60 -176.0(4) .
C204 C205 N60 C206 -32.3(5) .
C205 C200 C201 C202 1.1(5) .
C205 C200 N59 C199 -155.9(3) .
C207 C208 C209 C210 0.0 .
C208 C207 C212 C211 0.0 .
C208 C207 N61 C206 4.9(4) .
C208 C209 C210 C211 0.0 .
C208 C209 C210 N62 179.8(3) .
C209 C210 C211 C212 0.0 .
C209 C210 N62 O39 -6.6(6) .
C209 C210 N62 O40 171.4(6) .
C210 C211 C212 C207 0.0 .
C211 C210 N62 O39 173.2(4) .
C211 C210 N62 O40 -8.8(8) .
C212 C207 C208 C209 0.0 .
C212 C207 N61 C206 -175.2(3) .
C213 C191 N55 C190 -178.4(2) .
C213 C191 N57 C192 -179.8(2) .
C213 C214 C215 C216 -1.3(5) .
C214 C213 C218 C217 -1.4(4) .
C214 C215 C216 C217 0.7(5) .
C214 C215 C216 N63 -178.7(3) .
C215 C216 C217 C218 -0.5(4) .
C215 C216 N63 C219 178.5(3) .
C216 C217 C218 C213 0.9(4) .
C217 C216 N63 C219 -0.9(4) .
C218 C213 C214 C215 1.6(5) .
C220 C221 C222 C223 -4.5(6) .
C220 C225 N65 C226 145.5(4) .
C221 C220 C225 C224 0.1(5) .
C221 C220 C225 N65 178.0(3) .
C221 C220 N64 C219 26.7(5) .
C221 C222 C223 C224 3.4(7) .
C222 C223 C224 C225 -0.5(7) .
C223 C224 C225 C220 -1.3(6) .
C223 C224 C225 N65 -179.1(4) .
C224 C225 N65 C226 -36.7(5) .
C225 C220 C221 C222 2.7(5) .
C225 C220 N64 C219 -155.3(3) .
C227 C228 C229 C230 0.0 .
C228 C227 C232 C231 0.0 .
C228 C227 N66 C226 -12.1(4) .
C228 C229 C230 C231 0.0 .
C228 C229 C230 N67 -179.8(3) .
C229 C230 C231 C232 0.0 .
C229 C230 N67 O43 177.3(4) .
C229 C230 N67 O44 -6.7(6) .
C230 C231 C232 C227 0.0 .
C231 C230 N67 O43 -2.5(6) .
C231 C230 N67 O44 173.5(4) .
C232 C227 C228 C229 0.0 .
C232 C227 N66 C226 170.3(3) .
C233 C192 N56 C190 178.1(3) .
C233 C192 N57 C191 -179.5(3) .
C233 C234 C235 C236 2.8(4) .
C234 C233 C238 C237 1.1(4) .
C234 C235 C236 C237 -3.3(4) .
C234 C235 C236 N68 -180.0(3) .
C235 C236 C237 C238 2.8(4) .
C235 C236 N68 C239 175.1(3) .
C236 C237 C238 C233 -1.8(4) .
C237 C236 N68 C239 -1.2(4) .
C238 C233 C234 C235 -1.6(4) .
C240 C241 C242 C243 -6.1(7) .
C240 C245 N70 C246 144.1(3) .
C241 C240 C245 C244 -1.2(5) .
C241 C240 C245 N70 177.8(3) .
C241 C240 N69 C239 22.6(5) .
C241 C242 C243 C244 7.9(7) .
C242 C243 C244 C245 -6.3(7) .
C243 C244 C245 C240 2.9(6) .
C243 C244 C245 N70 -176.0(4) .
C244 C245 N70 C246 -36.9(5) .
C245 C240 C241 C242 2.8(6) .
C245 C240 N69 C239 -161.3(3) .
C247 C248 C249 C250 0.0 .
C248 C247 C252 C251 0.0 .
C248 C247 N71 C246 -7.5(4) .
C248 C249 C250 C251 0.0 .
C248 C249 C250 N72 -175.4(4) .
C249 C250 C251 C252 0.0 .
C249 C250 N72 O47 -2.4(8) .
C249 C250 N72 O48 -175.9(5) .
C250 C251 C252 C247 0.0 .
C250 N72 O48 K2 -158.3(4) 7
C251 C250 N72 O47 -177.8(5) .
C251 C250 N72 O48 8.6(8) .
C252 C247 C248 C249 0.0 .
C252 C247 N71 C246 172.3(3) .
C262 C263 C264 C265 167.1(5) .
C263 C262 N7AA C266 -51.6(8) .
C263 C262 N7AA C270 -177.3(5) .
C263 C262 N7AA C274 64.9(6) .
C267 C266 N7AA C262 -64.4(6) .
C267 C266 N7AA C270 59.5(5) .
C267 C266 N7AA C274 -176.5(4) .
C270 C271 C272 C273 80.7(7) .
C271 C270 N7AA C262 -171.9(6) .
C271 C270 N7AA C266 63.6(7) .
C271 C270 N7AA C274 -59.6(6) .
C274 C275 C276 C277 -111.2(7) .
C275 C274 N7AA C262 70.9(5) .
C275 C274 N7AA C266 -171.4(5) .
C275 C274 N7AA C270 -46.1(6) .
C278 C279 C280 C281 79.7(7) .
C279 C278 N75 C282 -56.1(6) .
C279 C278 N75 C286 -174.4(5) .
C279 C278 N75 C290 65.1(6) .
C282 C283 C284 C285 -88.8(7) .
C283 C282 N75 C278 -59.3(6) .
C283 C282 N75 C286 59.2(6) .
C283 C282 N75 C290 179.2(5) .
C286 C287 C288 C289 172.6(5) .
C287 C286 N75 C278 178.9(5) .
C287 C286 N75 C282 60.4(6) .
C287 C286 N75 C290 -60.0(6) .
C291 C290 N75 C278 58.7(5) .
C291 C290 N75 C282 179.2(4) .
C291 C290 N75 C286 -61.3(6) .
C294 C295 C296 C297 81.4(7) .
C295 C294 N76 C298 70.5(6) .
C295 C294 N76 C302 -173.9(5) .
C295 C294 N76 C306 -55.2(5) .
C299 C298 N76 C294 55.6(6) .
C299 C298 N76 C302 -59.3(5) .
C299 C298 N76 C306 -178.6(4) .
C302 C303 C304 C305 170.0(5) .
C303 C302 N76 C294 178.0(5) .
C303 C302 N76 C298 -64.1(5) .
C303 C302 N76 C306 57.1(6) .
C306 C307 C308 C309 -89.1(5) .
C307 C306 N76 C294 -53.3(5) .
C307 C306 N76 C298 -178.2(4) .
C307 C306 N76 C302 63.6(5) .
C324 O74 C325 C326 157.9(9) .
O74 C324 O73 K2 15.8(6) .
C427 C426 C421 N78 121.2(12) .
K2 C326 C328 C329 106.6(11) .
N77 C401 C409 C435 -131.7(18) .
N19 C64 C67 C68 -2.4(4) .
N19 C64 C67 C72 176.5(3) .
N19 C64 N21 C66 -0.8(4) .
N19 C65 C87 C88 -178.7(3) .
N19 C65 C87 C92 -4.1(4) .
N19 C65 N20 C66 0.8(4) .
N20 C65 C87 C88 1.1(4) .
N20 C65 C87 C92 175.7(3) .
N20 C65 N19 C64 0.0(4) .
N20 C66 C107 C108 -177.5(3) .
N20 C66 C107 C112 -2.6(4) .
N20 C66 N21 C64 1.8(4) .
N21 C64 C67 C68 178.4(3) .
N21 C64 C67 C72 -2.7(4) .
N21 C64 N19 C65 0.0(4) .
N21 C66 C107 C108 0.6(4) .
N21 C66 C107 C112 175.4(3) .
N21 C66 N20 C65 -1.8(4) .
N22 C70 C71 C72 178.4(3) .
N22 C73 N23 C74 -178.7(2) .
N23 C73 N22 C70 -175.6(2) .
N23 C74 C75 C76 178.09(19) .
N23 C74 C79 C78 -178.14(19) .
N23 C74 C79 N24 2.9(3) .
N24 C80 N25 C81 179.2(3) .
N25 C80 N24 C79 -178.6(3) .
N25 C81 C82 C83 179.3(2) .
N25 C81 C86 C85 -179.36(19) .
N26 C84 C85 C86 174.4(4) .
N27 C90 C91 C92 178.4(3) .
N27 C93 N28 C94 -174.7(3) .
N28 C93 N27 C90 176.5(2) .
N28 C94 C95 C96 178.5(4) .
N28 C94 C99 C98 -178.2(3) .
N28 C94 C99 N29 3.1(5) .
N29 C100 N30 C101 169.3(3) .
N30 C100 N29 C99 -177.8(3) .
N30 C101 C102 C103 -177.0(2) .
N30 C101 C106 C105 177.32(19) .
N31 C104 C105 C106 178.8(3) .
N32 C110 C111 C112 178.5(3) .
N32 C113 N33 C114 -177.6(2) .
N33 C113 N32 C110 -176.5(2) .
N33 C114 C115 C116 175.41(15) .
N33 C114 C119 C118 -175.53(15) .
N33 C114 C119 N34 0.6(2) .
N34 C120 N35 C121 -173.3(3) .
N35 C120 N34 C119 177.4(2) .
N35 C121 C122 C123 -179.54(19) .
N35 C121 C126 C125 179.56(18) .
N36 C124 C125 C126 -176.8(3) .
N37 C127 C150 C151 176.9(3) .
N37 C127 C150 C155 2.6(4) .
N37 C127 N39 C129 -1.7(4) .
N37 C128 C170 C171 -4.8(4) .
N37 C128 C170 C175 -179.4(3) .
N37 C128 N38 C129 5.6(4) .
N38 C128 C170 C171 177.1(3) .
N38 C128 C170 C175 2.5(4) .
N38 C128 N37 C127 -6.4(4) .
N38 C129 C130 C131 179.5(3) .
N38 C129 C130 C135 -4.5(4) .
N38 C129 N39 C127 0.5(4) .
N39 C127 C150 C151 -4.8(4) .
N39 C127 C150 C155 -179.1(3) .
N39 C127 N37 C128 4.4(4) .
N39 C129 C130 C131 -1.5(4) .
N39 C129 C130 C135 174.6(3) .
N39 C129 N38 C128 -2.4(4) .
N40 C133 C134 C135 177.8(3) .
N40 C136 N41 C137 -177.6(3) .
N41 C136 N40 C133 -176.8(2) .
N41 C137 C138 C139 179.0(4) .
N41 C137 C142 C141 -178.2(4) .
N41 C137 C142 N42 0.1(5) .
N42 C143 N43 C144 179.0(3) .
N43 C143 N42 C142 -177.5(3) .
N43 C144 C145 C146 178.7(2) .
N43 C144 C149 C148 -178.80(18) .
N44 C147 C148 C149 175.7(4) .
N45 C153 C154 C155 -178.0(3) .
N45 C156 N46 C157 -175.3(3) .
N46 C156 N45 C153 177.1(3) .
N46 C157 C158 C159 179.4(4) .
N46 C157 C162 C161 -175.0(4) .
N46 C157 C162 N47 1.4(6) .
N47 C163 N48 C164 172.1(3) .
N48 C163 N47 C162 -175.4(3) .
N48 C164 C165 C166 -175.4(2) .
N48 C164 C169 C168 175.8(2) .
N49 C167 C168 C169 176.2(3) .
N50 C173 C174 C175 -178.5(3) .
N50 C176 N51 C177 -176.8(2) .
N51 C176 N50 C173 -176.8(2) .
N51 C177 C178 C179 176.04(16) .
N51 C177 C182 C181 -176.15(16) .
N51 C177 C182 N52 -0.9(2) .
N52 C183 N53 C184 -172.4(3) .
N53 C183 N52 C182 177.1(2) .
N53 C184 C185 C186 179.77(19) .
N53 C184 C189 C188 -179.79(18) .
N54 C187 C188 C189 -176.9(4) .
N55 C190 C193 C194 -1.4(4) .
N55 C190 C193 C198 -178.6(3) .
N55 C190 N56 C192 2.3(4) .
N55 C191 C213 C214 2.0(4) .
N55 C191 C213 C218 176.0(3) .
N55 C191 N57 C192 1.0(4) .
N56 C190 C193 C194 176.8(3) .
N56 C190 C193 C198 -0.5(4) .
N56 C190 N55 C191 -2.5(4) .
N56 C192 C233 C234 179.6(3) .
N56 C192 C233 C238 -3.7(4) .
N56 C192 N57 C191 -1.3(4) .
N57 C191 C213 C214 -177.3(3) .
N57 C191 C213 C218 -3.3(4) .
N57 C191 N55 C190 0.8(4) .
N57 C192 C233 C234 -2.1(4) .
N57 C192 C233 C238 174.6(3) .
N57 C192 N56 C190 -0.2(4) .
N58 C196 C197 C198 -179.7(3) .
N58 C199 N59 C200 -175.3(2) .
N59 C199 N58 C196 -175.9(2) .
N59 C200 C201 C202 177.0(3) .
N59 C200 C205 C204 -176.3(3) .
N59 C200 C205 N60 -0.4(4) .
N60 C206 N61 C207 -173.0(2) .
N61 C206 N60 C205 176.8(3) .
N61 C207 C208 C209 179.96(17) .
N61 C207 C212 C211 -179.96(16) .
N62 C210 C211 C212 -179.8(3) .
N63 C216 C217 C218 178.9(3) .
N63 C219 N64 C220 -174.0(2) .
N64 C219 N63 C216 177.5(2) .
N64 C220 C221 C222 -179.3(3) .
N64 C220 C225 C224 -177.9(3) .
N64 C220 C225 N65 0.0(5) .
N65 C226 N66 C227 172.4(3) .
N66 C226 N65 C225 -177.7(3) .
N66 C227 C228 C229 -177.6(2) .
N66 C227 C232 C231 177.71(19) .
N67 C230 C231 C232 179.8(3) .
N68 C236 C237 C238 179.1(3) .
N68 C239 N69 C240 179.9(3) .
N69 C239 N68 C236 -176.6(2) .
N69 C240 C241 C242 178.9(4) .
N69 C240 C245 C244 -177.5(3) .
N69 C240 C245 N70 1.5(5) .
N70 C246 N71 C247 179.9(3) .
N71 C246 N70 C245 -176.2(3) .
N71 C247 C248 C249 179.8(2) .
N71 C247 C252 C251 -179.78(18) .
N72 C250 C251 C252 175.5(4) .
N7AA C262 C263 C264 167.6(5) .
N7AA C266 C267 C268 -169.6(4) .
N7AA C270 C271 C272 -147.4(5) .
N7AA C274 C275 C276 167.8(6) .
N75 C278 C279 C280 -149.8(5) .
N75 C282 C283 C284 176.9(6) .
N75 C286 C287 C288 169.0(5) .
N75 C290 C291 C292 -172.9(4) .
N76 C294 C295 C296 -148.2(4) .
N76 C298 C299 C300 -168.8(4) .
N76 C302 C303 C304 169.0(4) .
N76 C306 C307 C308 175.0(4) .
O13 C73 N22 C70 4.2(5) .
O13 C73 N23 C74 1.5(5) .
O14 C80 N24 C79 0.4(6) .
O14 C80 N25 C81 0.1(6) .
O15 N26 O16 K3 26.5(8) .
O17 C93 N27 C90 -2.4(5) .
O17 C93 N28 C94 4.3(5) .
O18 C100 N29 C99 -1.0(6) .
O18 C100 N30 C101 -7.7(6) .
O21 C113 N32 C110 1.4(4) .
O21 C113 N33 C114 4.5(4) .
O22 C120 N34 C119 -4.5(5) .
O22 C120 N35 C121 8.5(5) .
O25 C136 N40 C133 4.8(5) .
O25 C136 N41 C137 0.7(6) .
O26 C143 N42 C142 -0.3(6) .
O26 C143 N43 C144 1.7(6) .
O27 N44 O28 K1 21.7(8) 7_545
O29 C156 N45 C153 -3.8(5) .
O29 C156 N46 C157 5.6(5) .
O30 C163 N47 C162 5.6(7) .
O30 C163 N48 C164 -8.9(6) .
O33 C176 N50 C173 3.3(4) .
O33 C176 N51 C177 3.1(4) .
O34 C183 N52 C182 -2.6(5) .
O34 C183 N53 C184 7.4(5) .
O37 C199 N58 C196 5.3(5) .
O37 C199 N59 C200 3.6(4) .
O38 C206 N60 C205 -5.1(5) .
O38 C206 N61 C207 8.8(5) .
O41 C219 N63 C216 -1.1(5) .
O41 C219 N64 C220 4.7(5) .
O42 C226 N65 C225 9.6(6) .
O42 C226 N66 C227 -14.5(6) .
O45 C239 N68 C236 1.8(5) .
O45 C239 N69 C240 1.5(5) .
O46 C246 N70 C245 -2.6(5) .
O46 C246 N71 C247 6.2(5) .
O47 N72 O48 K2 28.1(9) 7
O73 C324 O74 C325 -159.8(8) .
C325 C326 C328 C329 -168.0(6) .
O79 C338 C337 O80 55(2) .
C337 C338 O79 C340 62(3) .
C337 C338 O79 K3 -64(2) .
C412 N78 C421 C426 -153.4(13) .
C402 N77 C401 C409 -20.8(19) .
C402 N77 C400 C410 14.7(11) .
C406 N77 C402 C403 32.3(14) .
C406 N77 C401 C409 120(2) .
C406 N77 C400 C410 -141.8(9) .
C401 N77 C402 C403 -176.4(11) .
C401 N77 C400 C410 82.8(8) .
C411 C412 N78 C425 -175.8(9) .
C411 C412 N78 C421 -49.5(12) .
C411 N78 C421 C426 170.2(11) .
C425 N78 C411 C412 7.8(16) .
C425 N78 C421 C426 -29.7(15) .
C400 N77 C402 C403 -121.9(11) .
C400 N77 C401 C409 -149.9(19) .
C421 N78 C411 C412 150.4(8) .
N82 C443 C444 C440 87.7(9) .
C441 N82 C443 C444 178.8(7) .
C443 N82 C441 C442 -157.6(8) .
N5 C11 C16 N6 -2.1(5) .
N5 C11 C16 C15 -177.2(3) .
N5 C11 C12 C13 -178.7(4) .
N4 C7 C6 C5 -178.4(3) .
N7 C18 C19 C20 -178.8(3) .
N7 C18 C23 C22 176.3(3) .
C18 N7 C17 N6 -169.3(3) .
C18 N7 C17 O2 10.5(5) .
C18 C19 C20 C21 4.8(5) .
N6 C16 C15 C14 -179.2(4) .
C17 N7 C18 C19 -165.5(3) .
C17 N7 C18 C23 17.3(5) .
C17 N6 C16 C11 157.8(3) .
C17 N6 C16 C15 -27.3(5) .
C11 N5 C10 O1 6.7(5) .
C11 N5 C10 N4 -174.8(3) .
C11 C16 C15 C14 -4.2(6) .
C11 C12 C13 C14 -4.2(7) .
C19 C18 C23 C22 -0.8(5) .
C8 C7 C6 C5 3.2(5) .
C8 C9 C4 C5 1.8(5) .
C8 C9 C4 C3 -172.9(3) .
C7 N4 C10 N5 179.0(3) .
C7 N4 C10 O1 -2.5(5) .
C7 C8 C9 C4 -0.4(5) .
C7 C6 C5 C4 -1.8(6) .
C16 N6 C17 N7 177.8(3) .
C16 N6 C17 O2 -2.0(5) .
C16 C11 C12 C13 2.2(6) .
C16 C15 C14 C13 2.3(7) .
C10 N5 C11 C16 -159.6(3) .
C10 N5 C11 C12 21.3(5) .
C10 N4 C7 C8 -2.7(5) .
C10 N4 C7 C6 179.1(3) .
C15 C14 C13 C12 2.0(7) .
C12 C11 C16 N6 177.0(3) .
C12 C11 C16 C15 1.9(5) .
O9 C50 N15 C51 3.4(5) .
C31 C36 C35 C32 0.0 .
C31 C36 N11 C37 156.5(2) .
C31 N10 C30 O5 4.6(5) .
C31 N10 C30 N9 -175.6(2) .
C36 C31 C33 C34 0.0 .
C36 C31 N10 C30 -161.1(2) .
C36 C35 C32 C34 0.0 .
C36 N11 C37 O6 -2.2(5) .
C36 N11 C37 N12 177.7(2) .
C35 C36 N11 C37 -25.5(3) .
C35 C32 C34 C33 0.0 .
C32 C34 C33 C31 0.0 .
C33 C31 C36 C35 0.0 .
C33 C31 C36 N11 178.0(2) .
C33 C31 N10 C30 20.6(3) .
N14 C47 C46 C49 178.21(17) .
N14 C50 N15 C51 -174.5(2) .
C48 C47 C46 C49 0.0 .
C47 N14 C50 O9 0.1(5) .
C47 N14 C50 N15 178.1(2) .
C47 C48 C45 C44 0.0 .
C47 C46 C49 C44 0.0 .
C46 C49 C44 C45 0.0 .
C46 C49 C44 C1 -174.2(2) .
C49 C44 C45 C48 0.0 .
C49 C44 C1 N2 -8.0(4) .
C49 C44 C1 N1 166.3(2) .
C45 C48 C47 N14 -178.36(16) .
C45 C48 C47 C46 0.0 .
C45 C44 C1 N2 177.9(2) .
C45 C44 C1 N1 -7.9(4) .
C50 N14 C47 C48 176.4(2) .
C50 N14 C47 C46 -1.9(3) .
C21 C22 C23 C18 -0.2(5) .
C9 C8 C7 N4 179.6(3) .
C9 C8 C7 C6 -2.1(5) .
C9 C4 C5 C6 -0.8(5) .
C9 C4 C3 N2 168.1(3) .
C9 C4 C3 N3 -6.0(5) .
C22 C21 C20 C19 -5.8(6) .
C22 C21 N8 O4 0.7(5) .
C22 C21 N8 O3 177.6(4) .
C51 C56 C55 C54 0.0 .
C51 C56 N16 C57 156.8(2) .
C56 C51 C53 C52 0.0 .
C56 C51 N15 C50 -160.0(3) .
C56 C55 C54 C52 0.0 .
C56 N16 C57 O10 -2.6(5) .
C56 N16 C57 N17 177.3(3) .
C55 C56 N16 C57 -25.4(3) .
C55 C54 C52 C53 0.0 .
C54 C52 C53 C51 0.0 .
C53 C51 C56 C55 0.0 .
C53 C51 C56 N16 177.8(2) .
C53 C51 N15 C50 22.2(3) .
C23 C18 C19 C20 -1.4(5) .
C20 C21 C22 C23 3.5(6) .
C20 C21 N8 O4 176.0(4) .
C20 C21 N8 O3 -7.1(5) .
C5 C4 C3 N2 -6.5(5) .
C5 C4 C3 N3 179.4(3) .
N9 C27 C26 C25 -177.4(3) .
N11 C36 C35 C32 -178.0(2) .
N11 C37 N12 C43 -169.4(2) .
O6 C37 N12 C43 10.5(5) .
N10 C31 C36 C35 -178.32(16) .
N10 C31 C36 N11 -0.3(2) .
N10 C31 C33 C34 178.28(16) .
O10 C57 N17 C59 10.0(5) .
N16 C56 C55 C54 -177.8(2) .
N16 C57 N17 C59 -170.0(3) .
N15 C51 C56 C55 -177.74(16) .
N15 C51 C56 N16 0.1(3) .
N15 C51 C53 C52 177.70(17) .
C37 N12 C43 C38 18.1(4) .
C37 N12 C43 C40 -164.8(2) .
C28 C27 C26 C25 3.6(5) .
N8 C21 C22 C23 178.9(3) .
N8 C21 C20 C19 179.1(3) .
C27 N9 C30 O5 -1.9(5) .
C27 N9 C30 N10 178.3(3) .
C27 C28 C29 C24 1.4(5) .
C27 C26 C25 C24 -1.1(5) .
C30 N9 C27 C28 -1.1(5) .
C30 N9 C27 C26 180.0(3) .
C57 N17 C59 C58 -164.5(3) .
C57 N17 C59 C62 18.2(5) .
C3 C4 C5 C6 174.1(3) .
C3 N2 C1 C44 171.6(3) .
C3 N2 C1 N1 -2.2(5) .
C3 N3 C2 N1 1.2(5) .
C3 N3 C2 C24 -173.8(3) .
N12 C43 C40 C39 -177.18(18) .
C38 C43 C40 C39 0.0 .
C43 C38 C42 C41 0.0 .
C43 C40 C39 C41 0.0 .
C40 C39 C41 C42 0.0 .
C40 C39 C41 N13 177.4(2) .
C39 C41 C42 C38 0.0 .
C39 C41 N13 O7 0.6(4) .
C39 C41 N13 O8 176.4(3) .
C42 C38 C43 N12 176.94(19) .
C42 C38 C43 C40 0.0 .
C42 C41 N13 O7 178.0(3) .
C42 C41 N13 O8 -6.2(4) .
C29 C28 C27 N9 177.4(3) .
C29 C28 C27 C26 -3.7(5) .
C29 C24 C2 N3 167.1(3) .
C29 C24 C2 N1 -8.5(5) .
C29 C24 C25 C26 -1.3(5) .
C2 N3 C3 C4 172.2(3) .
C2 N3 C3 N2 -1.5(5) .
C2 N1 C1 C44 -171.7(3) .
C2 N1 C1 N2 2.0(5) .
C2 C24 C29 C28 -173.6(3) .
C2 C24 C25 C26 173.5(3) .
C58 C60 C63 C61 0.0(6) .
C58 C60 C63 N18 179.0(4) .
C60 C58 C59 N17 -176.3(3) .
C60 C58 C59 C62 1.1(5) .
C60 C63 C61 C62 -0.5(6) .
C60 C63 N18 O12 -3.2(6) .
C60 C63 N18 O11 177.0(4) .
C63 C61 C62 C59 1.3(6) .
C61 C63 N18 O12 175.8(4) .
C61 C63 N18 O11 -4.0(6) .
C61 C62 C59 N17 175.7(3) .
C61 C62 C59 C58 -1.6(5) .
C59 C58 C60 C63 -0.3(6) .
C1 C44 C45 C48 174.2(2) .
C1 N2 C3 C4 -171.6(3) .
C1 N2 C3 N3 1.9(5) .
C1 N1 C2 N3 -1.5(5) .
C1 N1 C2 C24 173.6(3) .
C25 C24 C29 C28 1.1(5) .
C25 C24 C2 N3 -7.6(5) .
C25 C24 C2 N1 176.8(3) .
N13 C41 C42 C38 -177.4(2) .
N18 C63 C61 C62 -179.6(4) .
N73 C259 C260 C261 171.7(7) .
C255 N73 C253 C254 -167.9(5) .
C255 N73 C257 C258 -63.9(7) .
C255 N73 C259 C260 -22.9(15) .
C253 N73 C255 C256 -64.1(6) .
C253 N73 C257 C258 -170.0(5) .
C253 N73 C259 C260 105.9(10) .
C257 N73 C255 C256 -171.4(5) .
C257 N73 C253 C254 -61.4(6) .
C257 N73 C259 C260 -144.7(9) .
C259 N73 C255 C256 66.7(10) .
C259 N73 C253 C254 47.1(7) .
C259 N73 C257 C258 77.4(7) .
