#------------------------------------------------------------------------------
#$Date: 2019-11-23 16:15:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233966 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/94/4349415.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_4349415
loop_
_publ_author_name
'Gupta, Gajendra'
'Das, Abhishek'
'Park, Kyoung Chul'
'Tron, Artur'
'Kim, Hyunuk'
'Mun, Junyoung'
'Mandal, Nripendranath'
'Chi, Ki-Whan'
'Lee, Chang Yeon'
_publ_section_title
;
 Self-Assembled Novel BODIPY-Based Palladium Supramolecules and Their
 Cellular Localization.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4616
_journal_page_last               4622
_journal_paper_doi               10.1021/acs.inorgchem.7b00260
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum
'C174.85 H155.19 B3 Cl1.69 F24 N12 O18.25 P6 Pd3 S6'
_chemical_formula_weight         3962.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                110.88(3)
_cell_angle_beta                 113.19(3)
_cell_angle_gamma                91.32(3)
_cell_formula_units_Z            4
_cell_length_a                   27.571(6)
_cell_length_b                   31.893(6)
_cell_length_c                   34.388(7)
_cell_measurement_reflns_used    192461
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.721
_cell_measurement_theta_min      1.134
_cell_volume                     25495(13)
_computing_cell_refinement       'DENZO (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL3000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio'
_computing_publication_material  'Materials Studio'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.707
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.912
_diffrn_reflns_Laue_measured_fraction_max 0.707
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            192461
_diffrn_reflns_point_group_measured_fraction_full 0.912
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         28.721
_diffrn_reflns_theta_min         1.134
_diffrn_source                   synchrotron-PAL
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL3000
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_description       block
_exptl_crystal_F_000             8072
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.943
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0122(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     4700
_refine_ls_number_reflns         97703
_refine_ls_number_restraints     1773
_refine_ls_restrained_S_all      1.828
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.1333
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_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          0.3925
_refine_ls_wR_factor_ref         0.4139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                74087
_reflns_number_total             97703
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic7b00260_si_001.cif
_cod_data_source_block           p-1_sq
_cod_original_cell_volume        25495(11)
_cod_database_code               4349415
_shelx_shelxl_version_number     2016/4
_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_min   0.965
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
PD1 Pd 0.44921(2) 0.33039(2) 0.35208(2) 0.05750(10) Uani 1 1 d . . . . .
PD2 Pd 0.79884(2) 0.94513(2) 0.88652(2) 0.05590(9) Uani 1 1 d . . . . .
PD3 Pd 0.19259(2) 0.88023(2) 0.34650(2) 0.06798(11) Uani 1 1 d . . . . .
PD4 Pd 1.22344(2) 1.52212(2) 1.05033(2) 0.07560(13) Uani 1 1 d . . . . .
PD5 Pd 1.42384(2) 0.94480(2) 0.78816(2) 0.06546(11) Uani 1 1 d . . . . .
PD6 Pd 0.94938(2) 0.85716(2) 0.51180(3) 0.1308(3) Uani 1 1 d . . . . .
P1 P 0.76265(5) 0.86955(4) 0.85729(5) 0.0604(3) Uani 1 1 d . . . . .
P2 P 0.73667(5) 0.96406(4) 0.91443(5) 0.0576(3) Uani 1 1 d . . . . .
P3 P 1.49828(6) 0.97177(4) 0.78435(5) 0.0655(3) Uani 1 1 d . . . . .
P4 P 1.42269(6) 0.87220(5) 0.74384(5) 0.0650(3) Uani 1 1 d . . . . .
P5 P 1.19612(7) 1.58369(5) 1.08877(7) 0.0870(5) Uani 1 1 d . . . . .
P6 P 1.28931(9) 1.56948(5) 1.05484(9) 0.1029(7) Uani 1 1 d D . . . .
P7 P 0.50211(5) 0.28058(4) 0.36964(5) 0.0598(3) Uani 1 1 d . . . . .
P8 P 0.37464(5) 0.28316(4) 0.33539(5) 0.0583(3) Uani 1 1 d . . . . .
P9 P 0.10615(7) 0.86764(6) 0.33774(7) 0.0891(5) Uani 1 1 d D . . . .
P10 P 0.19268(8) 0.95476(5) 0.35830(6) 0.0820(4) Uani 1 1 d . . . . .
P11 P 0.97995(7) 0.93070(5) 0.52850(9) 0.0975(6) Uani 1 1 d . U . . .
P12 P 1.03309(11) 0.84283(10) 0.53072(18) 0.233(3) Uani 1 1 d D U . . .
B1 B 0.6878(5) 0.6043(3) 0.4331(5) 0.117(4) Uani 1 1 d . . . . .
B2 B 1.0182(3) 1.22706(19) 0.9530(3) 0.0769(18) Uani 1 1 d . . . . .
B3 B 1.3833(6) 1.2659(3) 0.9155(5) 0.122(4) Uani 1 1 d . . . . .
B4 B 0.5706(3) 0.8942(3) 0.3946(3) 0.083(2) Uani 1 1 d . . . . .
B5 B 0.3533(9) 0.6209(5) 0.3561(7) 0.175(6) Uani 1 1 d . U . . .
B6 B 1.1401(5) 0.9091(6) 0.8742(7) 0.170(6) Uani 1 1 d . U . . .
F1 F 1.3679(3) 1.26804(19) 0.8762(2) 0.164(3) Uani 1 1 d . . . . .
F2 F 1.4417(3) 1.2920(2) 0.9428(4) 0.197(4) Uani 1 1 d . . . . .
F3 F 1.06402(15) 1.21056(11) 0.97177(14) 0.0857(10) Uani 1 1 d . . . . .
F4 F 1.00551(17) 1.21807(11) 0.90730(13) 0.0890(10) Uani 1 1 d . . . . .
F5 F 0.56003(17) 0.87890(18) 0.35056(15) 0.1087(14) Uani 1 1 d . . . . .
F6 F 0.58264(15) 0.94224(14) 0.41437(16) 0.0995(12) Uani 1 1 d . . . . .
F7 F 0.6871(4) 0.62319(18) 0.4756(3) 0.221(5) Uani 1 1 d . . . . .
F8 F 0.6495(3) 0.61899(19) 0.4036(4) 0.228(5) Uani 1 1 d . . . . .
F9 F 1.1581(3) 0.9074(3) 0.9137(2) 0.188(4) Uani 1 1 d . . . . .
F10 F 1.1482(3) 0.9564(3) 0.8814(4) 0.267(7) Uani 1 1 d . . . . .
F11 F 0.3570(3) 0.62970(18) 0.4002(3) 0.213(4) Uani 1 1 d . U . . .
F12 F 0.3733(3) 0.6240(2) 0.3308(3) 0.184(3) Uani 1 1 d . U . . .
N1 N 1.4179(2) 1.01155(17) 0.82661(19) 0.0817(14) Uani 1 1 d . . . . .
N2 N 1.3837(3) 1.2170(2) 0.9143(3) 0.122(3) Uani 1 1 d . . . . .
N3 N 1.3526(3) 1.2894(2) 0.9434(3) 0.119(3) Uani 1 1 d . . . . .
N4 N 1.16321(19) 1.47438(13) 1.04251(17) 0.0693(11) Uani 1 1 d . . . . .
N5 N 0.83312(16) 1.01430(13) 0.90988(15) 0.0606(9) Uani 1 1 d . . . . .
N6 N 0.9705(2) 1.20435(14) 0.95699(18) 0.0735(12) Uani 1 1 d . . . . .
N7 N 1.0260(2) 1.27878(14) 0.98022(17) 0.0714(12) Uani 1 1 d . . . . .
N8 N 0.85974(17) 0.92737(13) 0.86423(17) 0.0649(10) Uani 1 1 d . . . . .
N9 N 0.51587(18) 0.37728(12) 0.36724(16) 0.0654(11) Uani 1 1 d . . . . .
N10 N 0.8696(2) 0.86781(19) 0.4953(3) 0.103(2) Uani 1 1 d . . . . .
N11 N 0.27453(19) 0.88415(15) 0.36144(16) 0.0701(11) Uani 1 1 d . . . . .
N12 N 1.3548(2) 0.92043(19) 0.79286(18) 0.0793(13) Uani 1 1 d . . . . .
N13 N 0.40235(19) 0.37968(13) 0.33940(17) 0.0690(11) Uani 1 1 d . . . . .
N14 N 0.3195(3) 0.56161(19) 0.3338(3) 0.173(5) Uani 1 1 d . . . . .
N15 N 0.2863(3) 0.63221(16) 0.3339(3) 0.133(3) Uani 1 1 d . . . . .
N16 N 0.7444(3) 0.61971(16) 0.4391(2) 0.101(2) Uani 1 1 d . . . . .
N17 N 0.6764(2) 0.55318(15) 0.4153(2) 0.0942(18) Uani 1 1 d . . . . .
N18 N 0.61868(19) 0.87646(17) 0.42274(18) 0.0732(12) Uani 1 1 d . . . . .
N19 N 0.5220(2) 0.87908(18) 0.40173(19) 0.0787(13) Uani 1 1 d . . . . .
N20 N 0.1940(2) 0.81153(15) 0.33273(18) 0.0722(11) Uani 1 1 d . . . . .
N21 N 0.9186(3) 0.7890(2) 0.4950(4) 0.144(3) Uani 1 1 d . . . . .
N22 N 1.2533(2) 1.46349(14) 1.0214(2) 0.0805(14) Uani 1 1 d . . . . .
N23 N 1.0789(3) 0.8911(3) 0.8487(3) 0.133(3) Uani 1 1 d . . . . .
N24 N 1.1612(3) 0.8833(3) 0.8396(3) 0.149(4) Uani 1 1 d . . . . .
C1 C 1.2417(4) 1.1592(3) 0.9818(3) 0.111(3) Uani 1 1 d . . . . .
H1A H 1.205816 1.142543 0.964883 0.133 Uiso 1 1 calc R U . . .
C2 C 1.3237(4) 1.1881(3) 1.0513(3) 0.101(3) Uani 1 1 d . . . . .
H2A H 1.343911 1.191332 1.082193 0.121 Uiso 1 1 calc R U . . .
C3 C 1.2644(4) 1.1818(2) 0.9629(3) 0.093(2) Uani 1 1 d . . . . .
H3B H 1.243506 1.179819 0.932538 0.112 Uiso 1 1 calc R U . . .
C4 C 1.3448(4) 1.2097(3) 1.0306(3) 0.097(2) Uani 1 1 d . . . . .
H4B H 1.380431 1.226970 1.047946 0.116 Uiso 1 1 calc R U . . .
C5 C 1.3171(3) 1.2071(2) 0.9874(2) 0.0822(18) Uani 1 1 d . . . . .
C6 C 1.3396(3) 1.2273(2) 0.9633(3) 0.0828(18) Uani 1 1 d . . . . .
C7 C 1.3630(3) 1.1998(2) 0.9372(3) 0.090(2) Uani 1 1 d . . . . .
C8 C 1.3056(3) 1.3031(2) 0.9856(3) 0.0874(19) Uani 1 1 d . . . . .
C9 C 1.2804(3) 1.2991(2) 1.0151(3) 0.0849(18) Uani 1 1 d . . . . .
H9A H 1.282462 1.269304 1.017115 0.127 Uiso 1 1 calc R U . . .
H9B H 1.299312 1.323449 1.045979 0.127 Uiso 1 1 calc R U . . .
H9C H 1.242642 1.301995 1.001728 0.127 Uiso 1 1 calc R U . . .
C10 C 1.2835(3) 1.4463(2) 1.0505(3) 0.0881(18) Uani 1 1 d . . . . .
H10F H 1.292320 1.462042 1.082340 0.106 Uiso 1 1 calc R U . . .
C11 C 1.2432(4) 1.4428(2) 0.9778(3) 0.093(2) Uani 1 1 d . . . . .
H11K H 1.223256 1.456154 0.957253 0.111 Uiso 1 1 calc R U . . .
C12 C 1.2599(4) 1.4028(2) 0.9602(3) 0.099(2) Uani 1 1 d . . . . .
H12I H 1.250568 1.388539 0.928121 0.119 Uiso 1 1 calc R U . . .
C13 C 1.2913(3) 1.3833(2) 0.9908(3) 0.094(2) Uani 1 1 d . . . . .
C14 C 1.3029(4) 1.4066(2) 1.0371(3) 0.093(2) Uani 1 1 d . . . . .
H14F H 1.324010 1.395370 1.059238 0.112 Uiso 1 1 calc R U . . .
C15 C 1.3099(3) 1.3407(2) 0.9751(3) 0.092(2) Uani 1 1 d . . . . .
C16 C 1.3714(3) 1.1546(2) 0.9284(3) 0.0840(18) Uani 1 1 d . . . . .
C17 C 1.3571(4) 1.1216(2) 0.9462(3) 0.091(2) Uani 1 1 d . . . . .
H17A H 1.341618 1.136742 0.967649 0.136 Uiso 1 1 calc R U . . .
H17B H 1.330741 1.095053 0.920324 0.136 Uiso 1 1 calc R U . . .
H17C H 1.389470 1.111421 0.962298 0.136 Uiso 1 1 calc R U . . .
C18 C 1.3941(4) 1.1440(2) 0.8975(3) 0.101(3) Uani 1 1 d . . . . .
C19 C 1.4029(5) 1.1836(3) 0.8913(4) 0.125(4) Uani 1 1 d . . . . .
C20 C 1.4291(8) 1.1897(4) 0.8618(6) 0.218(9) Uani 1 1 d . . . . .
H20A H 1.440172 1.161287 0.848132 0.327 Uiso 1 1 calc R U . . .
H20B H 1.403358 1.197424 0.837245 0.327 Uiso 1 1 calc R U . . .
H20C H 1.460658 1.214482 0.881010 0.327 Uiso 1 1 calc R U . . .
C21 C 1.3314(3) 1.2718(2) 0.9648(3) 0.092(2) Uani 1 1 d . . . . .
C22 C 1.3409(4) 1.3305(3) 0.9486(4) 0.121(3) Uani 1 1 d . . . . .
C23 C 1.3545(7) 1.3591(4) 0.9269(7) 0.218(9) Uani 1 1 d . . . . .
H23J H 1.341968 1.388039 0.935651 0.326 Uiso 1 1 calc R U . . .
H23K H 1.393585 1.365366 0.937517 0.326 Uiso 1 1 calc R U . . .
H23L H 1.337066 1.342777 0.893290 0.326 Uiso 1 1 calc R U . . .
C24 C 1.3863(4) 1.0331(3) 0.8028(3) 0.104(3) Uani 1 1 d . . . . .
H24Q H 1.367292 1.018756 0.770134 0.125 Uiso 1 1 calc R U . . .
C25 C 1.4431(3) 1.0320(2) 0.8731(2) 0.0847(18) Uani 1 1 d . . . . .
H25I H 1.466188 1.016736 0.889877 0.102 Uiso 1 1 calc R U . . .
C26 C 1.4359(4) 1.0743(2) 0.8963(3) 0.096(2) Uani 1 1 d . . . . .
H26E H 1.453258 1.087557 0.929023 0.115 Uiso 1 1 calc R U . . .
C27 C 1.4045(3) 1.0974(2) 0.8735(3) 0.091(2) Uani 1 1 d . . . . .
C28 C 1.3816(4) 1.0791(3) 0.8280(4) 0.116(3) Uani 1 1 d . . . . .
H28A H 1.361783 1.096180 0.811582 0.139 Uiso 1 1 calc R U . . .
C29 C 0.8213(3) 1.0343(2) 0.8806(2) 0.098(2) Uani 1 1 d . . . . .
H29A H 0.796104 1.017131 0.849554 0.117 Uiso 1 1 calc R U . . .
C30 C 0.8676(3) 1.0386(2) 0.9529(3) 0.108(3) Uani 1 1 d . . . . .
H30I H 0.877786 1.024217 0.974083 0.130 Uiso 1 1 calc R U . . .
C31 C 0.8900(4) 1.0848(2) 0.9687(3) 0.115(3) Uani 1 1 d . . . . .
H31A H 0.910208 1.102540 1.000762 0.138 Uiso 1 1 calc R U . . .
C32 C 0.8822(2) 1.10441(16) 0.9364(2) 0.0729(15) Uani 1 1 d . . . . .
C33 C 0.8437(3) 1.0792(2) 0.8925(2) 0.089(2) Uani 1 1 d . . . . .
H33A H 0.832444 1.092288 0.870310 0.107 Uiso 1 1 calc R U . . .
C34 C 0.9101(3) 1.15088(18) 0.9497(2) 0.0757(15) Uani 1 1 d . . . . .
C35 C 0.9501(3) 1.15859(19) 0.9376(3) 0.0861(18) Uani 1 1 d . . . . .
C36 C 0.9043(3) 1.19308(18) 0.9800(3) 0.0791(16) Uani 1 1 d . . . . .
C37 C 0.9284(3) 1.29764(19) 1.0346(3) 0.095(2) Uani 1 1 d . . . . .
C38 C 0.9437(2) 1.22631(17) 0.9823(2) 0.0725(14) Uani 1 1 d . . . . .
C39 C 0.9564(3) 1.27373(17) 1.0058(2) 0.0734(15) Uani 1 1 d . . . . .
C40 C 0.8663(3) 1.1984(2) 0.9992(3) 0.097(2) Uani 1 1 d . . . . .
H40A H 0.870958 1.230699 1.018643 0.146 Uiso 1 1 calc R U . . .
H40B H 0.829825 1.187799 0.974338 0.146 Uiso 1 1 calc R U . . .
H40C H 0.872210 1.180307 1.017963 0.146 Uiso 1 1 calc R U . . .
C41 C 0.9981(2) 1.30065(16) 1.0049(2) 0.0681(13) Uani 1 1 d . . . . .
C42 C 1.0176(3) 1.34847(17) 1.0249(2) 0.0708(14) Uani 1 1 d . . . . .
C43 C 1.0572(3) 1.35391(17) 1.0118(2) 0.0763(16) Uani 1 1 d . . . . .
C44 C 1.0623(3) 1.31035(18) 0.9836(2) 0.0808(17) Uani 1 1 d . . . . .
C45 C 1.0930(3) 1.39703(18) 1.0233(2) 0.0759(15) Uani 1 1 d . . . . .
C46 C 0.9996(3) 1.38605(18) 1.0537(3) 0.092(2) Uani 1 1 d . . . . .
H46A H 0.970651 1.373014 1.058167 0.137 Uiso 1 1 calc R U . . .
H46B H 1.029928 1.403149 1.083757 0.137 Uiso 1 1 calc R U . . .
H46C H 0.986500 1.406670 1.038122 0.137 Uiso 1 1 calc R U . . .
C47 C 1.1623(3) 1.4633(2) 1.0756(2) 0.0829(17) Uani 1 1 d . . . . .
H47A H 1.186410 1.481963 1.106511 0.100 Uiso 1 1 calc R U . . .
C48 C 1.1259(3) 1.4472(2) 0.9974(3) 0.0815(17) Uani 1 1 d . . . . .
H48A H 1.124219 1.455257 0.972850 0.098 Uiso 1 1 calc R U . . .
C49 C 1.0920(3) 1.4095(2) 0.9879(3) 0.0829(17) Uani 1 1 d . . . . .
H49A H 1.067463 1.391397 0.956867 0.099 Uiso 1 1 calc R U . . .
C50 C 1.1273(3) 1.4249(2) 1.0674(3) 0.0859(18) Uani 1 1 d . . . . .
H50A H 1.127578 1.418611 1.092477 0.103 Uiso 1 1 calc R U . . .
C51 C 0.9711(6) 1.1249(3) 0.9077(5) 0.171(6) Uani 1 1 d . . . . .
H51A H 0.951686 1.093908 0.897058 0.256 Uiso 1 1 calc R U . . .
H51B H 0.965883 1.132021 0.881016 0.256 Uiso 1 1 calc R U . . .
H51C H 1.009540 1.126729 0.925504 0.256 Uiso 1 1 calc R U . . .
C52 C 1.0978(4) 1.2991(2) 0.9614(3) 0.102(2) Uani 1 1 d . . . . .
H52A H 1.120829 1.327202 0.968471 0.153 Uiso 1 1 calc R U . . .
H52B H 1.120270 1.278813 0.972645 0.153 Uiso 1 1 calc R U . . .
H52C H 1.076512 1.283716 0.927962 0.153 Uiso 1 1 calc R U . . .
C53 C 0.8536(5) 1.3309(3) 1.0418(5) 0.128(3) Uani 1 1 d . . . . .
H53A H 0.820950 1.340899 1.029242 0.154 Uiso 1 1 calc R U . . .
C54 C 0.8777(3) 1.3082(2) 1.0123(4) 0.102(2) Uani 1 1 d . . . . .
H54A H 0.861096 1.300554 0.980076 0.123 Uiso 1 1 calc R U . . .
C55 C 0.9206(7) 1.3284(4) 1.1053(5) 0.147(5) Uani 1 1 d . . . . .
H55A H 0.934766 1.335460 1.137395 0.176 Uiso 1 1 calc R U . . .
C56 C 0.9505(4) 1.3073(3) 1.0816(3) 0.107(3) Uani 1 1 d . . . . .
H56A H 0.984189 1.299986 1.096736 0.129 Uiso 1 1 calc R U . . .
C57 C 0.3438(3) 0.8611(2) 0.3386(2) 0.0761(15) Uani 1 1 d . . . . .
H57A H 0.354409 0.848524 0.314383 0.091 Uiso 1 1 calc R U . . .
C58 C 0.2928(2) 0.86767(19) 0.3292(2) 0.0698(14) Uani 1 1 d . . . . .
H58A H 0.268622 0.860198 0.297936 0.084 Uiso 1 1 calc R U . . .
C59 C 0.3098(3) 0.8953(2) 0.4050(2) 0.0808(16) Uani 1 1 d . . . . .
H59A H 0.297840 0.907578 0.428443 0.097 Uiso 1 1 calc R U . . .
C60 C 0.3624(3) 0.8901(2) 0.4180(2) 0.0778(15) Uani 1 1 d . . . . .
H60A H 0.385591 0.898275 0.449644 0.093 Uiso 1 1 calc R U . . .
C61 C 0.3813(2) 0.8732(2) 0.3852(2) 0.0734(15) Uani 1 1 d . . . . .
C62 C 0.4387(2) 0.8690(2) 0.3982(2) 0.0732(14) Uani 1 1 d . . . . .
C63 C 0.4493(2) 0.8232(2) 0.4480(2) 0.0767(16) Uani 1 1 d . . . . .
H63A H 0.479004 0.812954 0.467475 0.115 Uiso 1 1 calc R U . . .
H63B H 0.433077 0.842850 0.466760 0.115 Uiso 1 1 calc R U . . .
H63C H 0.422177 0.796554 0.423226 0.115 Uiso 1 1 calc R U . . .
C64 C 0.4702(2) 0.8494(2) 0.4277(2) 0.0737(14) Uani 1 1 d . . . . .
C65 C 0.5225(2) 0.8551(2) 0.4294(2) 0.0710(14) Uani 1 1 d . . . . .
C66 C 0.5584(3) 0.7701(2) 0.4624(2) 0.0772(15) Uani 1 1 d . . . . .
H66A H 0.551228 0.754219 0.430945 0.093 Uiso 1 1 calc R U . . .
C67 C 0.5773(3) 0.8162(2) 0.5537(2) 0.0791(16) Uani 1 1 d . . . . .
H67A H 0.583258 0.831592 0.584877 0.095 Uiso 1 1 calc R U . . .
C68 C 0.5794(3) 0.8408(2) 0.5279(2) 0.0739(14) Uani 1 1 d . . . . .
H68A H 0.587629 0.873251 0.541776 0.089 Uiso 1 1 calc R U . . .
C69 C 0.5699(2) 0.8188(2) 0.4833(2) 0.0714(14) Uani 1 1 d . . . . .
C70 C 0.5699(2) 0.8437(2) 0.4536(2) 0.0697(13) Uani 1 1 d . . . . .
C71 C 0.6176(2) 0.85355(19) 0.4507(2) 0.0672(13) Uani 1 1 d . . . . .
C72 C 0.6707(2) 0.8472(2) 0.4734(2) 0.0745(15) Uani 1 1 d . . . . .
C73 C 0.7015(3) 0.8646(2) 0.4564(2) 0.0751(15) Uani 1 1 d . . . . .
C74 C 0.6677(3) 0.8805(2) 0.4236(2) 0.0788(16) Uani 1 1 d . . . . .
C75 C 0.5579(3) 0.7471(2) 0.4884(3) 0.0887(19) Uani 1 1 d . . . . .
H75A H 0.551412 0.714614 0.475050 0.106 Uiso 1 1 calc R U . . .
C76 C 0.6890(3) 0.8240(3) 0.5053(3) 0.0838(17) Uani 1 1 d . . . . .
H76A H 0.727781 0.824849 0.515724 0.126 Uiso 1 1 calc R U . . .
H76B H 0.681538 0.839481 0.532018 0.126 Uiso 1 1 calc R U . . .
H76C H 0.670013 0.792105 0.489461 0.126 Uiso 1 1 calc R U . . .
C77 C 0.6827(3) 0.9033(3) 0.3985(3) 0.094(2) Uani 1 1 d . . . . .
H77A H 0.720232 0.902164 0.404074 0.142 Uiso 1 1 calc R U . . .
H77B H 0.659437 0.887735 0.365444 0.142 Uiso 1 1 calc R U . . .
H77C H 0.678400 0.935242 0.409376 0.142 Uiso 1 1 calc R U . . .
C78 C 0.8484(3) 0.8806(2) 0.5250(3) 0.097(2) Uani 1 1 d . . . . .
H78A H 0.872790 0.890438 0.556622 0.117 Uiso 1 1 calc R U . . .
C79 C 0.7978(3) 0.8813(2) 0.5162(3) 0.0821(17) Uani 1 1 d . . . . .
H79A H 0.786765 0.892475 0.540356 0.099 Uiso 1 1 calc R U . . .
C80 C 0.7784(3) 0.8503(3) 0.4355(3) 0.095(2) Uani 1 1 d . . . . .
H80A H 0.754224 0.839945 0.403806 0.114 Uiso 1 1 calc R U . . .
C81 C 0.7592(3) 0.8646(2) 0.4683(3) 0.0799(17) Uani 1 1 d . . . . .
C82 C 0.8321(3) 0.8508(3) 0.4479(3) 0.100(2) Uani 1 1 d . . . . .
H82A H 0.844613 0.839585 0.424717 0.120 Uiso 1 1 calc R U . . .
C83 C 0.7793(3) 0.7731(2) 0.9111(3) 0.096(2) Uani 1 1 d . . . . .
H83A H 0.760908 0.743246 0.902161 0.115 Uiso 1 1 calc R U . . .
C84 C 0.8314(3) 0.8602(2) 0.9378(2) 0.0791(16) Uani 1 1 d . . . . .
H84A H 0.848667 0.890803 0.948287 0.095 Uiso 1 1 calc R U . . .
C85 C 0.8525(3) 0.8352(3) 0.9634(3) 0.099(2) Uani 1 1 d . . . . .
H85A H 0.885895 0.847771 0.989945 0.119 Uiso 1 1 calc R U . . .
C86 C 0.8260(4) 0.7920(3) 0.9515(3) 0.101(2) Uani 1 1 d . . . . .
H86A H 0.839622 0.775699 0.970634 0.121 Uiso 1 1 calc R U . . .
C87 C 0.8171(3) 0.8094(2) 0.8152(3) 0.0825(17) Uani 1 1 d . . . . .
H87A H 0.833164 0.804738 0.842940 0.099 Uiso 1 1 calc R U . . .
C88 C 0.8306(3) 0.7868(2) 0.7786(4) 0.103(3) Uani 1 1 d . . . . .
H88A H 0.854392 0.765822 0.781152 0.124 Uiso 1 1 calc R U . . .
C89 C 0.8097(3) 0.7949(2) 0.7394(3) 0.103(3) Uani 1 1 d . . . . .
H89A H 0.820088 0.780552 0.715327 0.123 Uiso 1 1 calc R U . . .
C90 C 0.7739(3) 0.8235(2) 0.7346(3) 0.090(2) Uani 1 1 d . . . . .
H90A H 0.758955 0.828897 0.707192 0.108 Uiso 1 1 calc R U . . .
C91 C 0.7593(3) 0.84488(19) 0.7707(2) 0.0768(15) Uani 1 1 d . . . . .
H91A H 0.733959 0.864475 0.767131 0.092 Uiso 1 1 calc R U . . .
C92 C 0.7531(3) 1.0554(2) 0.9718(3) 0.096(2) Uani 1 1 d . . . . .
H92A H 0.770120 1.046002 0.996414 0.115 Uiso 1 1 calc R U . . .
C93 C 0.7251(4) 1.1138(2) 0.9430(4) 0.112(3) Uani 1 1 d . . . . .
H93A H 0.723270 1.145079 0.948975 0.134 Uiso 1 1 calc R U . . .
C94 C 0.7060(3) 1.0364(2) 0.8899(3) 0.089(2) Uani 1 1 d . . . . .
H94A H 0.690537 1.014086 0.859095 0.107 Uiso 1 1 calc R U . . .
C95 C 0.7035(4) 1.0819(3) 0.8984(4) 0.111(3) Uani 1 1 d . . . . .
H95A H 0.687010 1.090953 0.873485 0.134 Uiso 1 1 calc R U . . .
C96 C 0.7503(4) 1.1001(2) 0.9805(3) 0.114(3) Uani 1 1 d . . . . .
H96A H 0.765037 1.122201 1.011335 0.137 Uiso 1 1 calc R U . . .
C97 C 0.7306(2) 1.02332(17) 0.9259(2) 0.0662(13) Uani 1 1 d . . . . .
C98 C 0.3738(3) 0.44758(19) 0.3692(3) 0.091(2) Uani 1 1 d . . . . .
H98A H 0.373567 0.471363 0.395331 0.110 Uiso 1 1 calc R U . . .
C99 C 0.3505(3) 0.41299(19) 0.2885(3) 0.0879(19) Uani 1 1 d . . . . .
H99A H 0.333304 0.412192 0.258251 0.106 Uiso 1 1 calc R U . . .
C100 C 0.3792(3) 0.37992(19) 0.2969(2) 0.0797(16) Uani 1 1 d . . . . .
H10A H 0.382798 0.356727 0.272180 0.096 Uiso 1 1 calc R U . . .
C101 C 0.3473(3) 0.44877(19) 0.3269(3) 0.0876(19) Uani 1 1 d . . . . .
C102 C 0.4007(3) 0.41343(19) 0.3753(2) 0.0807(16) Uani 1 1 d . . . . .
H10B H 0.418432 0.413642 0.405313 0.097 Uiso 1 1 calc R U . . .
C103 C 0.3224(3) 0.4874(2) 0.3200(3) 0.111(3) Uani 1 1 d . . . . .
C104 C 0.2707(3) 0.4882(2) 0.2919(3) 0.094(2) Uani 1 1 d . . . . .
C105 C 0.2268(3) 0.4481(2) 0.2629(3) 0.094(2) Uani 1 1 d . . . . .
H10C H 0.194104 0.457426 0.246156 0.141 Uiso 1 1 calc R U . . .
H10D H 0.236860 0.425388 0.240753 0.141 Uiso 1 1 calc R U . . .
H10E H 0.220339 0.434656 0.282371 0.141 Uiso 1 1 calc R U . . .
C106 C 0.2698(3) 0.5354(2) 0.3018(3) 0.118(3) Uani 1 1 d . . . . .
C107 C 0.3532(4) 0.5328(2) 0.3441(4) 0.130(4) Uani 1 1 d . . . . .
C108 C 0.2335(3) 0.6046(2) 0.3003(3) 0.111(3) Uani 1 1 d . . . . .
C109 C 0.1994(3) 0.63523(19) 0.2896(3) 0.090(2) Uani 1 1 d . . . . .
C110 C 0.1426(3) 0.6241(2) 0.2558(3) 0.093(2) Uani 1 1 d . . . . .
H11A H 0.129492 0.652494 0.255956 0.139 Uiso 1 1 calc R U . . .
H11B H 0.139432 0.605603 0.224945 0.139 Uiso 1 1 calc R U . . .
H11C H 0.121032 0.606977 0.264024 0.139 Uiso 1 1 calc R U . . .
C111 C 0.2814(4) 0.6759(2) 0.3458(3) 0.126(4) Uani 1 1 d . . . . .
C112 C 0.2298(3) 0.6798(2) 0.3177(3) 0.102(2) Uani 1 1 d . . . . .
C113 C 0.2251(3) 0.5570(2) 0.2848(3) 0.103(3) Uani 1 1 d . . . . .
C114 C 0.0845(4) 0.4968(3) 0.2382(4) 0.126(3) Uani 1 1 d . . . . .
H11D H 0.061265 0.488859 0.249885 0.152 Uiso 1 1 calc R U . . .
C115 C 0.1070(4) 0.4867(3) 0.1749(3) 0.107(2) Uani 1 1 d . . . . .
H11E H 0.097852 0.472527 0.142811 0.128 Uiso 1 1 calc R U . . .
C116 C 0.1361(4) 0.5243(3) 0.2686(4) 0.117(3) Uani 1 1 d . . . . .
H11F H 0.145375 0.538691 0.300646 0.140 Uiso 1 1 calc R U . . .
C117 C 0.1710(3) 0.5301(2) 0.2535(3) 0.089(2) Uani 1 1 d . . . . .
C118 C 0.1569(3) 0.5116(2) 0.2048(3) 0.100(2) Uani 1 1 d . . . . .
H11G H 0.182172 0.516902 0.193914 0.120 Uiso 1 1 calc R U . . .
C119 C 0.3282(4) 0.7131(2) 0.3790(4) 0.159(6) Uani 1 1 d . . . . .
H11H H 0.316817 0.742709 0.383422 0.238 Uiso 1 1 calc R U . . .
H11I H 0.343612 0.709982 0.408602 0.238 Uiso 1 1 calc R U . . .
H11J H 0.355368 0.711447 0.367045 0.238 Uiso 1 1 calc R U . . .
C120 C 0.2251(3) 0.7577(2) 0.3649(2) 0.092(2) Uani 1 1 d . . . . .
H12A H 0.240645 0.750906 0.391495 0.111 Uiso 1 1 calc R U . . .
C121 C 0.2137(3) 0.7238(2) 0.3213(3) 0.093(2) Uani 1 1 d . . . . .
C122 C 0.1916(3) 0.7355(2) 0.2836(2) 0.0788(16) Uani 1 1 d . . . . .
H12B H 0.182506 0.713763 0.253239 0.095 Uiso 1 1 calc R U . . .
C123 C 0.1833(2) 0.77998(19) 0.2916(2) 0.0746(15) Uani 1 1 d . . . . .
H12C H 0.169144 0.788249 0.265904 0.090 Uiso 1 1 calc R U . . .
C124 C 0.2143(3) 0.7998(2) 0.3696(2) 0.0794(16) Uani 1 1 d . . . . .
H12D H 0.221105 0.821758 0.399266 0.095 Uiso 1 1 calc R U . . .
C125 C 0.5425(2) 0.40921(17) 0.4083(2) 0.0713(14) Uani 1 1 d . . . . .
H12E H 0.533810 0.409095 0.432376 0.086 Uiso 1 1 calc R U . . .
C126 C 0.5837(3) 0.44397(19) 0.4186(3) 0.0814(17) Uani 1 1 d . . . . .
H12F H 0.601729 0.467275 0.448805 0.098 Uiso 1 1 calc R U . . .
C127 C 0.5973(3) 0.44325(18) 0.3837(2) 0.0778(16) Uani 1 1 d . . . . .
C128 C 0.5706(3) 0.40722(19) 0.3411(3) 0.088(2) Uani 1 1 d . . . . .
H12G H 0.580848 0.404429 0.317128 0.106 Uiso 1 1 calc R U . . .
C129 C 0.5293(3) 0.37540(18) 0.3330(2) 0.0762(15) Uani 1 1 d . . . . .
H12H H 0.510188 0.351949 0.303031 0.091 Uiso 1 1 calc R U . . .
C130 C 0.6376(3) 0.48039(19) 0.3925(3) 0.092(2) Uani 1 1 d . . . . .
C131 C 0.6837(4) 0.4778(2) 0.3845(4) 0.108(3) Uani 1 1 d . . . . .
C132 C 0.7019(4) 0.4353(2) 0.3643(4) 0.134(4) Uani 1 1 d . . . . .
H13A H 0.735287 0.443171 0.362436 0.200 Uiso 1 1 calc R U . . .
H13B H 0.708284 0.417971 0.383768 0.200 Uiso 1 1 calc R U . . .
H13C H 0.674161 0.416611 0.333263 0.200 Uiso 1 1 calc R U . . .
C133 C 0.5941(4) 0.5464(2) 0.4254(4) 0.123(3) Uani 1 1 d . . . . .
H13D H 0.566982 0.521924 0.419865 0.185 Uiso 1 1 calc R U . . .
H13E H 0.611216 0.566422 0.458265 0.185 Uiso 1 1 calc R U . . .
H13F H 0.576771 0.564269 0.407489 0.185 Uiso 1 1 calc R U . . .
C134 C 0.6345(3) 0.52663(19) 0.4113(3) 0.093(2) Uani 1 1 d . . . . .
C135 C 0.7099(3) 0.5242(2) 0.4016(4) 0.106(3) Uani 1 1 d . . . . .
C136 C 0.7587(4) 0.5437(2) 0.4045(5) 0.145(5) Uani 1 1 d . . . . .
C137 C 0.7754(4) 0.5915(3) 0.4241(5) 0.132(4) Uani 1 1 d . . . . .
C138 C 0.7696(4) 0.6641(2) 0.4567(4) 0.109(3) Uani 1 1 d . . . . .
C139 C 0.7437(4) 0.7039(2) 0.4716(4) 0.145(5) Uani 1 1 d . . . . .
H13G H 0.768599 0.732469 0.483110 0.218 Uiso 1 1 calc R U . . .
H13H H 0.710844 0.702238 0.445287 0.218 Uiso 1 1 calc R U . . .
H13I H 0.734634 0.702869 0.496154 0.218 Uiso 1 1 calc R U . . .
C140 C 0.8190(4) 0.6628(3) 0.4528(5) 0.129(4) Uani 1 1 d . . . . .
C141 C 0.8566(4) 0.7066(3) 0.4702(6) 0.152(5) Uani 1 1 d . . . . .
C142 C 0.8697(4) 0.7391(3) 0.5124(5) 0.149(5) Uani 1 1 d . . . . .
H142 H 0.856186 0.734414 0.532276 0.178 Uiso 1 1 calc R U . . .
C143 C 0.8727(5) 0.7138(3) 0.4368(6) 0.161(6) Uani 1 1 d . . . . .
H14A H 0.862894 0.691692 0.406470 0.194 Uiso 1 1 calc R U . . .
C145 C 0.9049(5) 0.7579(3) 0.4552(6) 0.174(6) Uani 1 1 d . . . . .
H14B H 0.917308 0.764726 0.435592 0.208 Uiso 1 1 calc R U . . .
C146 C 0.8695(5) 0.6010(3) 0.4192(7) 0.199(8) Uani 1 1 d . . . . .
H14C H 0.860445 0.567650 0.402678 0.299 Uiso 1 1 calc R U . . .
H14D H 0.875739 0.614856 0.399854 0.299 Uiso 1 1 calc R U . . .
H14E H 0.902171 0.609382 0.447966 0.299 Uiso 1 1 calc R U . . .
C147 C 0.7883(5) 0.5124(3) 0.3820(6) 0.159(5) Uani 1 1 d . U . . .
C148 C 1.3166(3) 0.8896(3) 0.8302(3) 0.096(2) Uani 1 1 d . . . . .
H14G H 1.323335 0.882486 0.856243 0.115 Uiso 1 1 calc R U . . .
C149 C 1.3047(3) 0.9167(4) 0.7608(3) 0.112(3) Uani 1 1 d . . . . .
H14H H 1.300185 0.927783 0.737601 0.135 Uiso 1 1 calc R U . . .
C150 C 1.2579(4) 0.8959(3) 0.7616(4) 0.118(3) Uani 1 1 d . . . . .
H15A H 1.223075 0.890466 0.737389 0.142 Uiso 1 1 calc R U . . .
C151 C 1.2653(4) 0.8837(3) 0.7999(4) 0.107(3) Uani 1 1 d . . . . .
C152 C 1.3600(3) 0.9056(2) 0.8252(2) 0.0794(16) Uani 1 1 d . . . . .
H15B H 1.395142 0.905936 0.846116 0.095 Uiso 1 1 calc R U . . .
C153 C 0.9440(3) 0.8991(2) 0.8420(3) 0.096(2) Uani 1 1 d . . . . .
C154 C 0.9436(3) 0.9014(3) 0.8817(3) 0.093(2) Uani 1 1 d . . . . .
H15C H 0.972255 0.892942 0.902282 0.111 Uiso 1 1 calc R U . . .
C155 C 0.8980(3) 0.9091(2) 0.8101(3) 0.0882(19) Uani 1 1 d . . . . .
H15D H 0.895738 0.905854 0.780894 0.106 Uiso 1 1 calc R U . . .
C156 C 0.9020(2) 0.91588(19) 0.8930(2) 0.0732(14) Uani 1 1 d . . . . .
H15E H 0.903113 0.917793 0.921555 0.088 Uiso 1 1 calc R U . . .
C157 C 0.8564(3) 0.92367(18) 0.8229(2) 0.0742(15) Uani 1 1 d . . . . .
H15F H 0.826234 0.930846 0.802399 0.089 Uiso 1 1 calc R U . . .
C158 C 0.9910(3) 0.8868(3) 0.8337(3) 0.111(3) Uani 1 1 d . . . . .
C159 C 1.0773(3) 0.8387(3) 0.7799(3) 0.096(2) Uani 1 1 d . . . . .
C160 C 1.0507(3) 0.8589(3) 0.8040(3) 0.101(2) Uani 1 1 d . . . . .
C161 C 0.9956(3) 0.8544(2) 0.7963(3) 0.0873(19) Uani 1 1 d . . . . .
C162 C 1.0443(4) 0.9088(4) 0.8674(4) 0.130(3) Uani 1 1 d . . . . .
C163 C 1.1687(3) 0.8455(3) 0.7748(3) 0.0877(19) Uani 1 1 d . . . . .
C164 C 1.1343(3) 0.8532(3) 0.7970(3) 0.103(2) Uani 1 1 d . . . . .
C165 C 1.2173(4) 0.8716(3) 0.8046(4) 0.111(3) Uani 1 1 d . . . . .
C166 C 1.1564(3) 0.8147(3) 0.7247(3) 0.102(2) Uani 1 1 d . . . . .
H16A H 1.119021 0.798442 0.708448 0.153 Uiso 1 1 calc R U . . .
H16B H 1.162018 0.833599 0.709130 0.153 Uiso 1 1 calc R U . . .
H16C H 1.180451 0.792553 0.724451 0.153 Uiso 1 1 calc R U . . .
C167 C 0.7856(2) 0.84156(19) 0.8968(3) 0.0753(15) Uani 1 1 d . . . . .
C168 C 0.7588(3) 0.79701(18) 0.8835(2) 0.0753(15) Uani 1 1 d . . . . .
H16D H 0.726876 0.783503 0.855664 0.090 Uiso 1 1 calc R U . . .
C169 C 0.7808(2) 0.83827(17) 0.8110(2) 0.0685(14) Uani 1 1 d . . . . .
C170 C 0.7531(2) 0.9586(2) 0.9686(2) 0.0708(13) Uani 1 1 d . . . . .
C171 C 0.8071(3) 0.9588(2) 0.9964(2) 0.0822(16) Uani 1 1 d . . . . .
H17D H 0.834585 0.960794 0.986667 0.099 Uiso 1 1 calc R U . . .
C172 C 0.8182(4) 0.9560(3) 1.0371(3) 0.102(2) Uani 1 1 d . . . . .
H17E H 0.854367 0.956493 1.056149 0.122 Uiso 1 1 calc R U . . .
C173 C 0.7141(3) 0.9567(2) 0.9843(2) 0.0802(16) Uani 1 1 d . . . . .
H17F H 0.677893 0.956868 0.965961 0.096 Uiso 1 1 calc R U . . .
C174 C 0.7277(4) 0.9546(3) 1.0258(3) 0.105(2) Uani 1 1 d . . . . .
H17G H 0.701310 0.954567 1.037063 0.126 Uiso 1 1 calc R U . . .
C175 C 0.7805(4) 0.9526(3) 1.0521(3) 0.105(2) Uani 1 1 d . . . . .
H17H H 0.789669 0.948785 1.080200 0.126 Uiso 1 1 calc R U . . .
C176 C 1.4834(3) 0.98566(19) 0.7345(2) 0.0717(14) Uani 1 1 d . . . . .
C177 C 1.5234(3) 0.9908(2) 0.7209(3) 0.0862(18) Uani 1 1 d . . . . .
H17I H 1.558849 0.987146 0.737084 0.103 Uiso 1 1 calc R U . . .
C178 C 1.5093(3) 1.0016(3) 0.6822(3) 0.102(2) Uani 1 1 d . . . . .
H17J H 1.535833 1.004488 0.671738 0.123 Uiso 1 1 calc R U . . .
C179 C 1.4599(3) 1.0082(2) 0.6593(2) 0.0852(18) Uani 1 1 d . . . . .
H17K H 1.452189 1.015503 0.633308 0.102 Uiso 1 1 calc R U . . .
C180 C 1.4197(3) 1.0042(2) 0.6737(2) 0.0848(18) Uani 1 1 d . . . . .
H18A H 1.384898 1.009376 0.658161 0.102 Uiso 1 1 calc R U . . .
C181 C 1.4317(3) 0.9926(2) 0.7110(2) 0.0828(17) Uani 1 1 d . . . . .
H18B H 1.404692 0.989168 0.720804 0.099 Uiso 1 1 calc R U . . .
C182 C 1.5660(3) 1.0216(2) 0.8766(2) 0.0784(15) Uani 1 1 d . . . . .
H18C H 1.569429 0.992537 0.877930 0.094 Uiso 1 1 calc R U . . .
C183 C 1.5354(3) 1.0245(2) 0.8348(2) 0.0770(15) Uani 1 1 d . . . . .
C184 C 1.5296(3) 1.0668(2) 0.8328(3) 0.097(2) Uani 1 1 d . . . . .
H18D H 1.509871 1.068804 0.804076 0.116 Uiso 1 1 calc R U . . .
C185 C 1.5915(3) 1.0611(3) 0.9166(3) 0.093(2) Uani 1 1 d . . . . .
H18E H 1.613565 1.059039 0.944873 0.111 Uiso 1 1 calc R U . . .
C186 C 1.5849(3) 1.1023(3) 0.9150(3) 0.105(2) Uani 1 1 d . . . . .
H18F H 1.602100 1.129130 0.942539 0.126 Uiso 1 1 calc R U . . .
C187 C 1.5530(4) 1.1064(3) 0.8732(4) 0.117(3) Uani 1 1 d . . . . .
H18G H 1.547485 1.135535 0.872625 0.140 Uiso 1 1 calc R U . . .
C188 C 1.3837(2) 0.85929(19) 0.6828(2) 0.0696(13) Uani 1 1 d . . . . .
C189 C 1.3527(4) 0.8899(3) 0.6696(3) 0.101(2) Uani 1 1 d . . . . .
H18H H 1.355079 0.918603 0.692533 0.122 Uiso 1 1 calc R U . . .
C190 C 1.3828(3) 0.8179(2) 0.6495(3) 0.0827(17) Uani 1 1 d . . . . .
H19A H 1.403358 0.796625 0.658225 0.099 Uiso 1 1 calc R U . . .
C191 C 1.3515(3) 0.8085(3) 0.6037(3) 0.094(2) Uani 1 1 d . . . . .
H19B H 1.351535 0.780557 0.581182 0.113 Uiso 1 1 calc R U . . .
C192 C 1.3201(4) 0.8378(3) 0.5887(3) 0.103(2) Uani 1 1 d . . . . .
H19C H 1.300445 0.830999 0.556774 0.124 Uiso 1 1 calc R U . . .
C193 C 1.3184(4) 0.8796(3) 0.6239(3) 0.112(3) Uani 1 1 d . . . . .
H19D H 1.294467 0.899104 0.615549 0.135 Uiso 1 1 calc R U . . .
C194 C 1.3893(2) 0.8296(2) 0.7548(2) 0.0725(14) Uani 1 1 d . . . . .
C195 C 1.3363(3) 0.8105(2) 0.7288(2) 0.0822(16) Uani 1 1 d . . . . .
H19E H 1.316525 0.817184 0.702711 0.099 Uiso 1 1 calc R U . . .
C196 C 1.3108(4) 0.7815(3) 0.7395(4) 0.106(2) Uani 1 1 d . . . . .
H19F H 1.273280 0.769955 0.722056 0.127 Uiso 1 1 calc R U . . .
C197 C 1.3396(4) 0.7694(3) 0.7752(3) 0.102(2) Uani 1 1 d . . . . .
H19G H 1.322602 0.748134 0.781630 0.123 Uiso 1 1 calc R U . . .
C198 C 1.3942(3) 0.7887(3) 0.8021(3) 0.096(2) Uani 1 1 d . . . . .
H19H H 1.414879 0.781402 0.827529 0.116 Uiso 1 1 calc R U . . .
C199 C 1.4167(3) 0.8180(2) 0.7908(3) 0.0819(17) Uani 1 1 d . . . . .
H19I H 1.453799 0.831136 0.809161 0.098 Uiso 1 1 calc R U . . .
C200 C 1.1283(3) 1.57034(18) 1.0818(2) 0.0753(15) Uani 1 1 d . . . . .
C201 C 1.1179(3) 1.5671(2) 1.1173(3) 0.0895(19) Uani 1 1 d . . . . .
H20D H 1.147499 1.572039 1.145745 0.107 Uiso 1 1 calc R U . . .
C202 C 1.0675(3) 1.5573(3) 1.1130(3) 0.095(2) Uani 1 1 d . . . . .
H20E H 1.061589 1.555892 1.137955 0.114 Uiso 1 1 calc R U . . .
C203 C 1.0232(3) 1.5491(3) 1.0695(3) 0.094(2) Uani 1 1 d . . . . .
H20F H 0.987543 1.540765 1.065120 0.112 Uiso 1 1 calc R U . . .
C204 C 1.0857(3) 1.5627(3) 1.0408(3) 0.0925(19) Uani 1 1 d . . . . .
H20G H 1.092679 1.563702 1.016167 0.111 Uiso 1 1 calc R U . . .
C205 C 1.0320(3) 1.5533(3) 1.0335(3) 0.096(2) Uani 1 1 d . . . . .
H20H H 1.002959 1.549962 1.005289 0.115 Uiso 1 1 calc R U . . .
C206 C 1.3156(4) 1.5415(3) 1.0144(5) 0.119(3) Uani 1 1 d . . . . .
C207 C 1.3592(4) 1.5215(3) 1.0242(5) 0.132(4) Uani 1 1 d . . . . .
H20I H 1.379819 1.524055 1.054758 0.158 Uiso 1 1 calc R U . . .
C208 C 1.2877(6) 1.5365(4) 0.9684(5) 0.146(5) Uani 1 1 d . . . . .
H20J H 1.257847 1.550997 0.959710 0.175 Uiso 1 1 calc R U . . .
C209 C 1.3461(9) 1.4898(5) 0.9445(8) 0.194(7) Uani 1 1 d . U . . .
H20K H 1.356671 1.471517 0.921716 0.233 Uiso 1 1 calc R U . . .
C210 C 1.3057(9) 1.5080(5) 0.9335(6) 0.190(7) Uani 1 1 d . U . . .
H21C H 1.286026 1.503500 0.902170 0.228 Uiso 1 1 calc R U . . .
C211 C 1.3738(7) 1.4964(4) 0.9881(7) 0.164(6) Uani 1 1 d . U . . .
H21D H 1.405387 1.483788 0.996028 0.197 Uiso 1 1 calc R U . . .
C212 C 1.2375(3) 1.6076(2) 1.1494(3) 0.099(2) Uani 1 1 d . . . . .
C213 C 1.2947(4) 1.5944(5) 1.2181(4) 0.187(7) Uani 1 1 d . . . . .
H21E H 1.310920 1.575412 1.233551 0.224 Uiso 1 1 calc R U . . .
C214 C 1.2612(3) 1.5780(4) 1.1695(3) 0.119(3) Uani 1 1 d . . . . .
H21F H 1.255036 1.546405 1.150798 0.143 Uiso 1 1 calc R U . . .
C215 C 1.2448(4) 1.6530(3) 1.1783(4) 0.136(4) Uani 1 1 d . . . . .
H21G H 1.226382 1.672533 1.164592 0.163 Uiso 1 1 calc R U . . .
C216 C 1.3007(5) 1.6439(6) 1.2410(4) 0.183(7) Uani 1 1 d . . . . .
H21H H 1.326022 1.657790 1.272479 0.220 Uiso 1 1 calc R U . . .
C217 C 0.5639(2) 0.28915(16) 0.3640(2) 0.0725(15) Uani 1 1 d . . . . .
C218 C 0.5615(2) 0.27790(19) 0.3199(2) 0.0713(14) Uani 1 1 d . . . . .
H21A H 0.528044 0.265525 0.293428 0.086 Uiso 1 1 calc R U . . .
C219 C 0.6081(3) 0.2848(2) 0.3151(3) 0.0844(18) Uani 1 1 d . . . . .
H21B H 0.606724 0.275688 0.285175 0.101 Uiso 1 1 calc R U . . .
C220 C 0.6556(3) 0.3046(3) 0.3526(3) 0.102(2) Uani 1 1 d . . . . .
H22A H 0.687592 0.308677 0.348987 0.122 Uiso 1 1 calc R U . . .
C221 C 0.6576(3) 0.3188(3) 0.3965(3) 0.103(2) Uani 1 1 d . . . . .
H22B H 0.690592 0.334625 0.422705 0.124 Uiso 1 1 calc R U . . .
C222 C 0.6129(3) 0.3103(2) 0.4023(3) 0.0821(16) Uani 1 1 d . . . . .
H22C H 0.615063 0.318814 0.432429 0.098 Uiso 1 1 calc R U . . .
C223 C 0.3146(2) 0.29580(17) 0.2980(2) 0.0676(13) Uani 1 1 d . . . . .
C224 C 0.2278(3) 0.3231(2) 0.2434(3) 0.088(2) Uani 1 1 d . . . . .
H22D H 0.198107 0.331937 0.224154 0.105 Uiso 1 1 calc R U . . .
C225 C 0.2394(3) 0.3367(2) 0.2886(3) 0.0830(17) Uani 1 1 d . . . . .
H22E H 0.218368 0.355166 0.301172 0.100 Uiso 1 1 calc R U . . .
C226 C 0.2838(3) 0.32294(18) 0.3171(2) 0.0742(15) Uani 1 1 d . . . . .
H22F H 0.292480 0.332107 0.348928 0.089 Uiso 1 1 calc R U . . .
C227 C 0.3007(3) 0.28267(19) 0.2510(2) 0.0754(15) Uani 1 1 d . . . . .
H22G H 0.320829 0.263875 0.237524 0.090 Uiso 1 1 calc R U . . .
C228 C 0.2589(3) 0.2963(2) 0.2243(2) 0.0801(16) Uani 1 1 d . . . . .
H22H H 0.250516 0.287685 0.192568 0.096 Uiso 1 1 calc R U . . .
C229 C 0.3625(2) 0.28852(16) 0.3854(2) 0.0654(13) Uani 1 1 d . . . . .
C230 C 0.3862(3) 0.32695(19) 0.4247(2) 0.0782(16) Uani 1 1 d . . . . .
H23A H 0.411164 0.349752 0.426900 0.094 Uiso 1 1 calc R U . . .
C231 C 0.3737(4) 0.3331(2) 0.4625(3) 0.098(2) Uani 1 1 d . . . . .
H23B H 0.390358 0.359731 0.490208 0.118 Uiso 1 1 calc R U . . .
C232 C 0.3374(4) 0.3000(3) 0.4581(3) 0.101(2) Uani 1 1 d . . . . .
H23C H 0.327884 0.303800 0.482687 0.122 Uiso 1 1 calc R U . . .
C233 C 0.3143(3) 0.2605(2) 0.4174(3) 0.0889(18) Uani 1 1 d . . . . .
H23D H 0.289915 0.237241 0.415136 0.107 Uiso 1 1 calc R U . . .
C234 C 0.3258(3) 0.2547(2) 0.3813(2) 0.0764(15) Uani 1 1 d . . . . .
H23E H 0.309104 0.227978 0.353631 0.092 Uiso 1 1 calc R U . . .
C235 C 0.5232(2) 0.28610(18) 0.4285(2) 0.0695(13) Uani 1 1 d . . . . .
C236 C 0.5215(3) 0.3258(2) 0.4613(2) 0.0808(17) Uani 1 1 d . . . . .
H23F H 0.508140 0.349730 0.452392 0.097 Uiso 1 1 calc R U . . .
C237 C 0.5392(4) 0.3317(3) 0.5074(3) 0.109(3) Uani 1 1 d . . . . .
H23G H 0.536258 0.358514 0.529517 0.131 Uiso 1 1 calc R U . . .
C238 C 0.5626(3) 0.2567(3) 0.4872(3) 0.101(2) Uani 1 1 d . . . . .
H23H H 0.575392 0.232510 0.495905 0.122 Uiso 1 1 calc R U . . .
C239 C 0.5612(4) 0.2972(3) 0.5197(3) 0.113(3) Uani 1 1 d . . . . .
H23I H 0.575603 0.301383 0.551156 0.135 Uiso 1 1 calc R U . . .
C240 C 0.5454(3) 0.2521(2) 0.4423(2) 0.0778(16) Uani 1 1 d . . . . .
H24A H 0.548667 0.225352 0.420330 0.093 Uiso 1 1 calc R U . . .
C241 C 0.3726(2) 0.22264(15) 0.30465(19) 0.0611(11) Uani 1 1 d . . . . .
H24B H 0.338157 0.204713 0.297484 0.073 Uiso 1 1 calc R U . . .
H24C H 0.373813 0.218160 0.275058 0.073 Uiso 1 1 calc R U . . .
C242 C 0.4192(2) 0.20428(15) 0.3322(2) 0.0602(11) Uani 1 1 d . . . . .
H24D H 0.410516 0.170454 0.318418 0.072 Uiso 1 1 calc R U . . .
H24E H 0.423193 0.214807 0.364255 0.072 Uiso 1 1 calc R U . . .
C243 C 0.4728(2) 0.22019(16) 0.3328(2) 0.0637(12) Uani 1 1 d . . . . .
H24F H 0.466875 0.214719 0.300940 0.076 Uiso 1 1 calc R U . . .
H24G H 0.498848 0.201421 0.343648 0.076 Uiso 1 1 calc R U . . .
C244 C 0.1497(4) 0.9835(2) 0.3854(3) 0.101(2) Uani 1 1 d . . . . .
H24H H 0.165296 0.987072 0.417929 0.121 Uiso 1 1 calc R U . . .
H24I H 0.149799 1.014461 0.385138 0.121 Uiso 1 1 calc R U . . .
C245 C 0.0850(3) 0.9154(3) 0.3711(3) 0.0900(19) Uani 1 1 d . . . . .
H24J H 0.046851 0.906337 0.363784 0.108 Uiso 1 1 calc R U . . .
H24K H 0.106584 0.922953 0.404357 0.108 Uiso 1 1 calc R U . . .
C246 C 0.0916(3) 0.9576(2) 0.3612(3) 0.094(2) Uani 1 1 d . . . . .
H24L H 0.068901 0.978473 0.371158 0.113 Uiso 1 1 calc R U . . .
H24M H 0.078638 0.948116 0.327493 0.113 Uiso 1 1 calc R U . . .
C247 C 0.9050(3) 0.9369(2) 0.4506(3) 0.089(2) Uani 1 1 d . . . . .
H24N H 0.921971 0.916079 0.435128 0.107 Uiso 1 1 calc R U . . .
C248 C 0.8984(3) 0.9819(2) 0.5196(3) 0.0846(17) Uani 1 1 d . . . . .
H24O H 0.910859 0.991835 0.552053 0.102 Uiso 1 1 calc R U . . .
C249 C 0.8587(3) 0.9508(2) 0.4247(3) 0.0911(19) Uani 1 1 d . . . . .
H24P H 0.844814 0.939436 0.392055 0.109 Uiso 1 1 calc R U . . .
C250 C 0.8341(3) 0.9813(3) 0.4477(3) 0.0873(18) Uani 1 1 d . . . . .
H25A H 0.803995 0.991629 0.430930 0.105 Uiso 1 1 calc R U . . .
C251 C 0.8531(3) 0.9961(3) 0.4938(3) 0.0879(19) Uani 1 1 d . . . . .
H25B H 0.835647 1.016409 0.509266 0.105 Uiso 1 1 calc R U . . .
C252 C 0.9247(3) 0.9529(2) 0.4967(3) 0.0844(19) Uani 1 1 d . . . . .
C253 C 0.1771(3) 0.9281(2) 0.2675(3) 0.093(2) Uani 1 1 d . . . . .
H25C H 0.188201 0.901043 0.270573 0.111 Uiso 1 1 calc R U . . .
C254 C 0.1538(4) 0.9998(3) 0.2985(3) 0.109(3) Uani 1 1 d . . . . .
H25D H 0.149770 1.022668 0.323170 0.130 Uiso 1 1 calc R U . . .
C255 C 0.1652(3) 0.9326(3) 0.2261(3) 0.093(2) Uani 1 1 d . . . . .
H25E H 0.171320 0.910803 0.202063 0.111 Uiso 1 1 calc R U . . .
C256 C 0.1438(4) 0.9711(3) 0.2217(3) 0.114(3) Uani 1 1 d . . . . .
H25F H 0.131434 0.973674 0.192837 0.136 Uiso 1 1 calc R U . . .
C257 C 0.1405(5) 1.0046(3) 0.2577(3) 0.125(3) Uani 1 1 d . . . . .
H25G H 0.128880 1.031585 0.254652 0.150 Uiso 1 1 calc R U . . .
C258 C 0.1731(3) 0.9614(2) 0.3036(3) 0.0900(19) Uani 1 1 d . . . . .
C259 C 0.2790(3) 1.0034(3) 0.4425(3) 0.096(2) Uani 1 1 d . . . . .
H25H H 0.256918 0.997582 0.456115 0.115 Uiso 1 1 calc R U . . .
C260 C 0.2916(4) 1.0008(3) 0.3764(3) 0.134(4) Uani 1 1 d . . . . .
H26A H 0.277215 0.992479 0.344025 0.161 Uiso 1 1 calc R U . . .
C261 C 0.3438(5) 1.0237(4) 0.4040(4) 0.171(6) Uani 1 1 d . . . . .
H26B H 0.366804 1.029867 0.391332 0.206 Uiso 1 1 calc R U . . .
C262 C 0.3324(4) 1.0263(3) 0.4703(3) 0.107(3) Uani 1 1 d . . . . .
H26C H 0.346907 1.033407 0.502471 0.128 Uiso 1 1 calc R U . . .
C263 C 0.3626(5) 1.0381(3) 0.4538(3) 0.126(3) Uani 1 1 d . . . . .
H26D H 0.397321 1.056311 0.474196 0.151 Uiso 1 1 calc R U . . .
C264 C 1.5462(2) 0.93299(17) 0.78336(19) 0.0622(12) Uani 1 1 d . . . . .
H26F H 1.576933 0.947486 0.781490 0.075 Uiso 1 1 calc R U . . .
H26G H 1.560300 0.928800 0.812752 0.075 Uiso 1 1 calc R U . . .
C265 C 1.5230(2) 0.88666(18) 0.7440(2) 0.0645(12) Uani 1 1 d . . . . .
H26H H 1.552830 0.871499 0.740458 0.077 Uiso 1 1 calc R U . . .
H26I H 1.502066 0.890787 0.715146 0.077 Uiso 1 1 calc R U . . .
C266 C 1.4874(2) 0.85616(18) 0.7505(2) 0.0634(12) Uani 1 1 d . . . . .
H26J H 1.506328 0.856330 0.781732 0.076 Uiso 1 1 calc R U . . .
H26K H 1.481186 0.824508 0.727925 0.076 Uiso 1 1 calc R U . . .
C267 C 1.1924(4) 1.6308(2) 1.0683(4) 0.124(4) Uani 1 1 d . . . . .
H26L H 1.167338 1.619164 1.035213 0.149 Uiso 1 1 calc R U . . .
H26M H 1.178387 1.655444 1.085567 0.149 Uiso 1 1 calc R U . . .
C268 C 1.2497(4) 1.6504(2) 1.0757(5) 0.141(4) Uani 1 1 d . . . . .
H26N H 1.249223 1.680387 1.073158 0.169 Uiso 1 1 calc R U . . .
H26O H 1.276219 1.655423 1.107180 0.169 Uiso 1 1 calc R U . . .
C269 C 1.2669(4) 1.6186(2) 1.0408(4) 0.130(4) Uani 1 1 d . . . . .
H26P H 1.296635 1.635769 1.040000 0.156 Uiso 1 1 calc R U . . .
H26Q H 1.236430 1.607156 1.009763 0.156 Uiso 1 1 calc R U . . .
C270 C 0.6896(2) 0.85670(17) 0.8311(2) 0.0649(13) Uani 1 1 d . . . . .
H27D H 0.676083 0.865728 0.804548 0.078 Uiso 1 1 calc R U . . .
H27E H 0.677774 0.823200 0.818895 0.078 Uiso 1 1 calc R U . . .
C271 C 0.6634(2) 0.87968(16) 0.8627(2) 0.0653(13) Uani 1 1 d . . . . .
H27F H 0.679837 0.873977 0.891154 0.078 Uiso 1 1 calc R U . . .
H27G H 0.624697 0.865770 0.847110 0.078 Uiso 1 1 calc R U . . .
C272 C 0.6693(2) 0.93135(17) 0.87563(19) 0.0624(12) Uani 1 1 d . . . . .
H27H H 0.644932 0.942941 0.890162 0.075 Uiso 1 1 calc R U . . .
H27I H 0.657216 0.936884 0.846997 0.075 Uiso 1 1 calc R U . . .
C273 C 1.2144(4) 0.8932(4) 0.8480(5) 0.142(4) Uani 1 1 d . . . . .
C274 C 1.0311(3) 0.9371(2) 0.5087(4) 0.121(3) Uani 1 1 d . U . . .
H27A H 1.017003 0.917873 0.475310 0.146 Uiso 1 1 calc R U . . .
H27B H 1.039230 0.969309 0.513168 0.146 Uiso 1 1 calc R U . . .
C275 C 1.0475(3) 0.7998(3) 0.7323(3) 0.103(2) Uani 1 1 d . . . . .
C276 C 1.0154(5) 0.8053(6) 0.6968(4) 0.152(5) Uani 1 1 d . . . . .
H276 H 1.008630 0.835334 0.701380 0.182 Uiso 1 1 calc R U . . .
C277 C 1.0551(4) 0.7578(3) 0.7299(4) 0.118(3) Uani 1 1 d . U . . .
H27J H 1.075833 0.751942 0.756297 0.141 Uiso 1 1 calc R U . . .
C278 C 0.9486(3) 0.8220(3) 0.7536(3) 0.105(2) Uani 1 1 d . . . . .
H27K H 0.961515 0.802303 0.732006 0.158 Uiso 1 1 calc R U . . .
H27L H 0.929246 0.803012 0.761980 0.158 Uiso 1 1 calc R U . . .
H27M H 0.924283 0.839410 0.739073 0.158 Uiso 1 1 calc R U . . .
C279 C 1.0053(3) 0.9689(3) 0.5894(4) 0.109(3) Uani 1 1 d . . . . .
C280 C 0.9943(4) 0.9545(5) 0.6186(5) 0.135(4) Uani 1 1 d . . . . .
H28B H 0.973238 0.925195 0.607562 0.162 Uiso 1 1 calc R U . . .
C281 C 1.0322(4) 1.0120(3) 0.6045(4) 0.117(3) Uani 1 1 d . . . . .
H28C H 1.036260 1.022220 0.582987 0.140 Uiso 1 1 calc R U . . .
C282 C 0.7810(6) 0.4985(4) 0.3372(6) 0.160(5) Uani 1 1 d . U . . .
H28D H 0.753302 0.507420 0.316325 0.192 Uiso 1 1 calc R U . . .
C283 C 0.8215(5) 0.6189(3) 0.4304(5) 0.149(5) Uani 1 1 d . . . . .
C284 C 0.9046(4) 0.7809(3) 0.5265(5) 0.152(5) Uani 1 1 d . . . . .
H28E H 0.918069 0.802924 0.557368 0.183 Uiso 1 1 calc R U . . .
C285 C 0.4720(3) 0.8863(2) 0.3823(3) 0.0840(18) Uani 1 1 d . . . . .
C286 C 0.4566(3) 0.9113(4) 0.3505(4) 0.125(4) Uani 1 1 d . . . . .
H28F H 0.418284 0.912747 0.340286 0.188 Uiso 1 1 calc R U . . .
H28G H 0.477899 0.942433 0.366968 0.188 Uiso 1 1 calc R U . . .
H28H H 0.463457 0.895080 0.323627 0.188 Uiso 1 1 calc R U . . .
C287 C 0.4103(4) 0.5497(3) 0.3770(5) 0.174(6) Uani 1 1 d . . . . .
H28I H 0.427631 0.523729 0.379714 0.261 Uiso 1 1 calc R U . . .
H28J H 0.428176 0.566611 0.365945 0.261 Uiso 1 1 calc R U . . .
H28K H 0.413139 0.569958 0.407274 0.261 Uiso 1 1 calc R U . . .
C288 C 0.8298(6) 0.4977(4) 0.4126(8) 0.200(6) Uani 1 1 d . U . . .
H29C H 0.836195 0.507855 0.444039 0.240 Uiso 1 1 calc R U . . .
C289 C 1.0638(5) 0.9446(5) 0.9156(5) 0.176(6) Uani 1 1 d . . . . .
H29B H 1.032922 0.952482 0.922154 0.265 Uiso 1 1 calc R U . . .
H29F H 1.086971 0.932669 0.937562 0.265 Uiso 1 1 calc R U . . .
H29G H 1.084200 0.971917 0.918381 0.265 Uiso 1 1 calc R U . . .
C290 C 0.8604(7) 0.4690(4) 0.3964(7) 0.175(5) Uani 1 1 d . U . . .
H293 H 0.886936 0.456790 0.414522 0.210 Uiso 1 1 calc R U . . .
C291 C 1.0289(6) 0.7210(4) 0.6829(5) 0.146(4) Uani 1 1 d . U . . .
H29H H 1.034383 0.690819 0.679143 0.176 Uiso 1 1 calc R U . . .
C292 C 0.9889(6) 0.7724(7) 0.6520(6) 0.180(6) Uani 1 1 d . . . . .
H29I H 0.965922 0.778889 0.626711 0.216 Uiso 1 1 calc R U . . .
C293 C 1.2751(6) 1.6711(4) 1.2229(5) 0.171(6) Uani 1 1 d . . . . .
H29J H 1.278163 1.702358 1.241079 0.205 Uiso 1 1 calc R U . . .
C294 C 0.2588(3) 0.9894(2) 0.3958(2) 0.0874(19) Uani 1 1 d . . . . .
C295 C 0.8140(9) 0.4717(7) 0.3223(8) 0.208(7) Uani 1 1 d . U . . .
H301 H 0.809949 0.462857 0.291577 0.250 Uiso 1 1 calc R U . . .
C296 C 1.0153(5) 0.9847(6) 0.6660(6) 0.156(6) Uani 1 1 d . . . . .
H30B H 1.006550 0.975118 0.686010 0.187 Uiso 1 1 calc R U . . .
C297 C 1.0474(6) 1.0265(7) 0.6844(6) 0.182(7) Uani 1 1 d . . . . .
H30C H 1.064074 1.044289 0.716720 0.219 Uiso 1 1 calc R U . . .
C298 C 1.0546(4) 1.0424(4) 0.6522(4) 0.129(3) Uani 1 1 d . . . . .
H30D H 1.073808 1.072272 0.662457 0.155 Uiso 1 1 calc R U . . .
C299 C 1.0751(5) 0.8694(3) 0.5174(8) 0.239(7) Uani 1 1 d . U . . .
H30E H 1.110624 0.860843 0.529511 0.287 Uiso 1 1 calc R U . . .
H30F H 1.061062 0.856842 0.483409 0.287 Uiso 1 1 calc R U . . .
C300 C 1.0840(4) 0.9229(3) 0.5353(6) 0.200(6) Uani 1 1 d . U . . .
H30G H 1.093699 0.936371 0.568808 0.240 Uiso 1 1 calc R U . . .
H30H H 1.113804 0.934344 0.530384 0.240 Uiso 1 1 calc R U . . .
C301 C 1.2571(5) 0.9279(5) 0.8945(4) 0.168(6) Uani 1 1 d . . . . .
H30J H 1.291965 0.929885 0.893190 0.252 Uiso 1 1 calc R U . . .
H30K H 1.246837 0.958025 0.900750 0.252 Uiso 1 1 calc R U . . .
H30L H 1.259803 0.918076 0.919028 0.252 Uiso 1 1 calc R U . . .
C302 C 0.0686(5) 0.4817(3) 0.1916(4) 0.128(3) Uani 1 1 d . . . . .
H302 H 0.032198 0.468049 0.170634 0.153 Uiso 1 1 calc R U . . .
C303 C 0.5663(3) 0.7684(2) 0.5326(3) 0.0857(18) Uani 1 1 d . . . . .
H303 H 0.564767 0.750988 0.549587 0.103 Uiso 1 1 calc R U . . .
C304 C 0.8752(6) 1.3385(4) 1.0858(6) 0.148(5) Uani 1 1 d . . . . .
H304 H 0.856461 1.351987 1.103742 0.177 Uiso 1 1 calc R U . . .
C305 C 1.2723(4) 1.1619(3) 1.0250(3) 0.097(2) Uani 1 1 d . . . . .
H305 H 1.258170 1.145277 1.037534 0.116 Uiso 1 1 calc R U . . .
C306 C 0.9998(7) 0.7276(7) 0.6477(7) 0.190(6) Uani 1 1 d . U . . .
H306 H 0.985008 0.702949 0.618299 0.228 Uiso 1 1 calc R U . . .
C307 C 0.8477(7) 0.4596(6) 0.3488(9) 0.182(6) Uani 1 1 d . U . . .
H307 H 0.869166 0.441235 0.336667 0.219 Uiso 1 1 calc R U . . .
C1A C 0.0579(2) 0.8494(3) 0.2798(2) 0.111(3) Uani 1 1 d D . . . .
C2A C 0.0027(3) 0.8395(4) 0.2692(3) 0.196(7) Uani 1 1 d D . . . .
H2AA H -0.008079 0.844198 0.293301 0.236 Uiso 1 1 calc R U . . .
C3A C -0.0360(3) 0.8226(5) 0.2232(3) 0.224(9) Uani 1 1 d D . . . .
H3AA H -0.073120 0.816847 0.216117 0.269 Uiso 1 1 calc R U . . .
C4A C -0.0198(3) 0.8142(5) 0.1873(3) 0.204(8) Uani 1 1 d D . . . .
H4AA H -0.045674 0.800678 0.156013 0.245 Uiso 1 1 calc R U . . .
C5A C 0.0351(3) 0.8260(4) 0.1980(2) 0.167(5) Uani 1 1 d D . . . .
H5AA H 0.045726 0.822106 0.173992 0.200 Uiso 1 1 calc R U . . .
C6A C 0.0739(3) 0.8433(3) 0.2441(2) 0.131(4) Uani 1 1 d D . . . .
H6A H 0.110779 0.850956 0.251251 0.157 Uiso 1 1 calc R U . . .
C1BA C 1.0636(6) 0.8636(6) 0.5945(3) 0.289(6) Uani 0.5 1 d D U P A 1
C2BA C 1.0309(6) 0.8643(6) 0.6177(5) 0.303(6) Uani 0.5 1 d D U P A 1
H2BA H 0.994349 0.849208 0.600555 0.364 Uiso 0.5 1 calc R U P B 1
C3BA C 1.0520(8) 0.8870(7) 0.6656(5) 0.312(7) Uani 0.5 1 d D U P A 1
H3BA H 1.029682 0.887372 0.680831 0.375 Uiso 0.5 1 calc R U P C 1
C4BA C 1.1066(9) 0.9093(8) 0.6916(4) 0.329(7) Uani 0.5 1 d D U P A 1
H4BA H 1.121387 0.923476 0.724247 0.395 Uiso 0.5 1 calc R U P D 1
C5BA C 1.1387(7) 0.9104(8) 0.6685(5) 0.316(7) Uani 0.5 1 d D U P A 1
H5BA H 1.172870 0.930133 0.684668 0.379 Uiso 0.5 1 calc R U P E 1
C6BA C 1.1197(5) 0.8818(8) 0.6210(5) 0.324(7) Uani 0.5 1 d D U P A 1
H6BA H 1.143881 0.874908 0.607184 0.388 Uiso 0.5 1 calc R U P F 1
C1BB C 1.0636(6) 0.8636(6) 0.5945(3) 0.289(6) Uani 0.5 1 d . U P A 2
C2BB C 1.0309(6) 0.8643(6) 0.6177(5) 0.303(6) Uani 0.5 1 d . U P A 2
H2BB H 0.994349 0.849208 0.600555 0.364 Uiso 0.5 1 calc R U P G 2
C3BB C 1.0520(8) 0.8870(7) 0.6656(5) 0.312(7) Uani 0.5 1 d . U P A 2
H3BB H 1.029682 0.887372 0.680831 0.375 Uiso 0.5 1 calc R U P H 2
C4BB C 1.1066(9) 0.9093(8) 0.6916(4) 0.329(7) Uani 0.5 1 d . U P A 2
H4BB H 1.121387 0.923476 0.724247 0.395 Uiso 0.5 1 calc R U P I 2
C5BB C 1.1387(7) 0.9104(8) 0.6685(5) 0.316(7) Uani 0.5 1 d . U P A 2
H5BB H 1.172870 0.930133 0.684668 0.379 Uiso 0.5 1 calc R U P J 2
C6BB C 1.1197(5) 0.8818(8) 0.6210(5) 0.324(7) Uani 0.5 1 d . U P A 2
H6BB H 1.143881 0.874908 0.607184 0.388 Uiso 0.5 1 calc R U P K 2
C1CA C 1.0330(13) 0.7833(5) 0.5108(6) 0.175(5) Uani 0.5 1 d D U P A 1
C2CA C 1.0445(10) 0.7611(5) 0.5415(6) 0.188(5) Uani 0.5 1 d D U P A 1
H2CA H 1.050765 0.777705 0.572648 0.225 Uiso 0.5 1 calc R U P L 1
C3CA C 1.0467(10) 0.7139(5) 0.5255(8) 0.187(5) Uani 0.5 1 d D U P A 1
H3CA H 1.052230 0.698276 0.545396 0.225 Uiso 0.5 1 calc R U P M 1
C4CA C 1.0408(12) 0.6903(6) 0.4801(8) 0.193(6) Uani 0.5 1 d D U P A 1
H4CA H 1.047609 0.660072 0.470757 0.231 Uiso 0.5 1 calc R U P N 1
C5CA C 1.0246(11) 0.7115(6) 0.4485(7) 0.176(4) Uani 0.5 1 d D U P A 1
H5CA H 1.015855 0.694339 0.416912 0.211 Uiso 0.5 1 calc R U P O 1
C6CA C 1.0216(15) 0.7582(6) 0.4640(6) 0.176(4) Uani 0.5 1 d D U P A 1
H6CA H 1.011960 0.772861 0.443016 0.211 Uiso 0.5 1 calc R U P P 1
C1CB C 1.0325(17) 0.7748(7) 0.4936(10) 0.175(5) Uani 0.5 1 d D U P A 2
C2CB C 1.0210(11) 0.7455(6) 0.5133(9) 0.188(5) Uani 0.5 1 d D U P A 2
H2CB H 1.013114 0.756485 0.539360 0.225 Uiso 0.5 1 calc R U P Q 2
C3CB C 1.0221(13) 0.6993(7) 0.4915(10) 0.187(5) Uani 0.5 1 d D U P A 2
H3CB H 1.030307 0.679975 0.507820 0.225 Uiso 0.5 1 calc R U P R 2
C4CB C 1.0106(12) 0.6828(7) 0.4444(10) 0.193(6) Uani 0.5 1 d D U P A 2
H4CB H 1.004953 0.650641 0.428054 0.231 Uiso 0.5 1 calc R U P S 2
C5CB C 1.0070(11) 0.7106(7) 0.4201(9) 0.176(4) Uani 0.5 1 d D U P A 2
H5CB H 0.997780 0.697946 0.388035 0.211 Uiso 0.5 1 calc R U P T 2
C6CB C 1.0177(11) 0.7583(6) 0.4454(10) 0.161(5) Uani 0.5 1 d D U P A 2
H6CB H 1.015166 0.778813 0.430643 0.193 Uiso 0.5 1 calc R U P U 2
C1EA C 0.0982(17) 0.8194(7) 0.3505(9) 0.100(4) Uani 0.5 1 d D U P V 1
C2EA C 0.0765(15) 0.7751(7) 0.3141(8) 0.114(4) Uani 0.5 1 d D U P V 1
H2EA H 0.065151 0.773053 0.283495 0.137 Uiso 0.5 1 calc R U P W 1
C3EA C 0.1095(17) 0.8246(7) 0.3934(8) 0.113(4) Uani 0.5 1 d D U P V 1
H3EA H 0.122509 0.853748 0.418246 0.136 Uiso 0.5 1 calc R U P X 1
C4EA C 0.0708(12) 0.7350(7) 0.3200(9) 0.133(4) Uani 0.5 1 d D U P V 1
H4EA H 0.055546 0.705604 0.295511 0.159 Uiso 0.5 1 calc R U P Y 1
C5EA C 0.1013(10) 0.7846(8) 0.3999(8) 0.126(3) Uani 0.5 1 d D U P V 1
H5EA H 0.103400 0.787376 0.428948 0.151 Uiso 0.5 1 calc R U P Z 1
C6EA C 0.0910(12) 0.7436(8) 0.3679(10) 0.126(3) Uani 0.5 1 d D U P V 1
H6EA H 0.097078 0.718498 0.376868 0.151 Uiso 0.5 1 calc R U P A 1
C1EB C 0.0985(17) 0.8256(7) 0.3645(9) 0.100(4) Uani 0.5 1 d D U P V 2
C2EB C 0.0832(14) 0.7787(7) 0.3345(8) 0.114(4) Uani 0.5 1 d D U P V 2
H2EB H 0.071253 0.771411 0.302525 0.137 Uiso 0.5 1 calc R U P B 2
C3EB C 0.1168(17) 0.8350(7) 0.4096(8) 0.113(4) Uani 0.5 1 d D U P V 2
H3EB H 0.128296 0.865923 0.431160 0.136 Uiso 0.5 1 calc R U P C 2
C4EB C 0.0841(12) 0.7432(8) 0.3477(9) 0.133(4) Uani 0.5 1 d D U P V 2
H4EB H 0.074394 0.712161 0.326426 0.159 Uiso 0.5 1 calc R U P D 2
C5EB C 0.1192(10) 0.7996(7) 0.4254(8) 0.126(3) Uani 0.5 1 d D U P V 2
H5EB H 0.134166 0.807126 0.457622 0.151 Uiso 0.5 1 calc R U P E 2
C6EB C 0.1009(10) 0.7559(8) 0.3962(10) 0.131(6) Uani 0.5 1 d D U P V 2
H6EB H 0.098962 0.733068 0.407592 0.157 Uiso 0.5 1 calc R U P F 2
C1D C 1.3467(3) 1.5909(2) 1.1088(3) 0.118(3) Uani 1 1 d D . . . .
C2D C 1.3573(3) 1.5679(3) 1.1386(3) 0.144(4) Uani 1 1 d D . . . .
H2DA H 1.331980 1.542311 1.131069 0.173 Uiso 1 1 calc R U . . .
C3D C 1.4052(4) 1.5826(4) 1.1794(4) 0.189(6) Uani 1 1 d D U . . .
H3DA H 1.412387 1.566546 1.199090 0.227 Uiso 1 1 calc R U . . .
C4D C 1.4427(4) 1.6212(4) 1.1912(4) 0.193(7) Uani 1 1 d D U . . .
H4DA H 1.475449 1.630809 1.218415 0.232 Uiso 1 1 calc R U . . .
C5D C 1.4310(4) 1.6455(4) 1.1624(5) 0.197(7) Uani 1 1 d D U . . .
H5DA H 1.454902 1.672546 1.171162 0.236 Uiso 1 1 calc R U . . .
C6D C 1.3840(4) 1.6296(3) 1.1204(4) 0.187(6) Uani 1 1 d D U . . .
H6DA H 1.377349 1.644789 1.100147 0.224 Uiso 1 1 calc R U . . .
S1S S 0.67989(6) 0.94342(5) 0.76086(5) 0.0688(3) Uani 1 1 d . . . . .
F1S F 0.6345(3) 0.9292(2) 0.67355(17) 0.1331(18) Uani 1 1 d . . . . .
F2S F 0.7147(3) 0.9645(2) 0.7084(2) 0.147(2) Uani 1 1 d . . . . .
F3S F 0.6998(2) 0.8933(2) 0.69164(18) 0.1266(16) Uani 1 1 d . . . . .
O1S O 0.64700(17) 0.90230(14) 0.75105(17) 0.0834(11) Uani 1 1 d . . . . .
O2S O 0.65753(19) 0.98375(15) 0.77023(17) 0.0882(12) Uani 1 1 d . . . . .
O3S O 0.73552(17) 0.94964(13) 0.79214(15) 0.0793(10) Uani 1 1 d . . . . .
C1S C 0.6831(4) 0.9322(3) 0.7057(3) 0.102(2) Uani 1 1 d . . . . .
S2S S 1.53334(6) 0.92740(5) 0.90590(5) 0.0725(3) Uani 1 1 d . . . . .
F4S F 1.4883(3) 0.85204(16) 0.90274(17) 0.1248(17) Uani 1 1 d . . . . .
F5S F 1.5740(3) 0.8635(2) 0.9339(2) 0.150(2) Uani 1 1 d . . . . .
F6S F 1.5327(2) 0.90230(17) 0.97053(16) 0.1122(14) Uani 1 1 d . . . . .
O4S O 1.5316(3) 0.90097(18) 0.86113(18) 0.1106(18) Uani 1 1 d . . . . .
O5S O 1.4865(2) 0.94541(17) 0.9059(2) 0.0988(15) Uani 1 1 d . . . . .
O6S O 1.5841(2) 0.95827(18) 0.93798(16) 0.0922(13) Uani 1 1 d . . . . .
C2S C 1.5320(4) 0.8848(3) 0.9289(3) 0.105(2) Uani 1 1 d . . . . .
S3S S 0.21320(10) 0.79372(8) 0.19497(8) 0.1053(6) Uani 1 1 d . . . . .
F7S F 0.1990(3) 0.8359(2) 0.1384(3) 0.169(3) Uani 1 1 d D . . . .
F8S F 0.2075(5) 0.7571(3) 0.1148(3) 0.258(6) Uani 1 1 d D . . . .
F9S F 0.1272(3) 0.7806(4) 0.1208(3) 0.247(5) Uani 1 1 d D . . . .
O7S O 0.2724(3) 0.8115(3) 0.2138(3) 0.153(3) Uani 1 1 d . . . . .
O8S O 0.1873(3) 0.8248(2) 0.2185(2) 0.135(2) Uani 1 1 d . . . . .
O9S O 0.1993(3) 0.7484(2) 0.1888(2) 0.127(2) Uani 1 1 d . . . . .
C3S C 0.1864(4) 0.7930(3) 0.1427(5) 0.281(14) Uani 1 1 d D . . . .
S4S S 0.7090(2) 0.54878(11) 0.82630(12) 0.187(2) Uani 1 1 d . . . . .
F10S F 0.7500(5) 0.6202(3) 0.8974(4) 0.225(4) Uani 1 1 d . . . . .
F11S F 0.7260(5) 0.6363(4) 0.8377(4) 0.242(5) Uani 1 1 d . . . . .
F12S F 0.6685(5) 0.6137(3) 0.8595(3) 0.221(4) Uani 1 1 d . . . . .
O10S O 0.6848(6) 0.5437(4) 0.7847(4) 0.223(6) Uani 1 1 d . . . . .
O11S O 0.7722(6) 0.5491(5) 0.8342(4) 0.229(6) Uani 1 1 d . . . . .
O12S O 0.7008(5) 0.5220(3) 0.8481(3) 0.176(4) Uani 1 1 d . . . . .
C4S C 0.7067(17) 0.6037(11) 0.8551(6) 0.45(3) Uani 1 1 d . . . . .
S5S S 0.42020(7) 0.25365(4) 0.21433(5) 0.0716(3) Uani 1 1 d . . . . .
F13S F 0.4560(4) 0.2338(3) 0.1516(2) 0.200(4) Uani 1 1 d . . . . .
F14S F 0.5117(2) 0.2794(2) 0.2163(2) 0.141(2) Uani 1 1 d . . . . .
F15S F 0.4463(3) 0.3041(2) 0.1784(2) 0.162(3) Uani 1 1 d . . . . .
O13S O 0.4402(2) 0.21477(14) 0.22314(17) 0.0958(14) Uani 1 1 d . . . . .
O14S O 0.36655(18) 0.24382(14) 0.17984(15) 0.0817(11) Uani 1 1 d . . . . .
O15S O 0.4343(2) 0.29407(13) 0.25609(16) 0.0863(12) Uani 1 1 d . . . . .
C5S C 0.4605(4) 0.2684(4) 0.1882(3) 0.108(3) Uani 1 1 d . . . . .
S6S S 0.23768(9) 0.90601(7) 0.49067(7) 0.0986(5) Uani 1 1 d . . . . .
F16S F 0.3324(2) 0.9488(2) 0.51600(19) 0.1293(17) Uani 1 1 d . . . . .
F17S F 0.3201(3) 0.9435(2) 0.57091(18) 0.145(2) Uani 1 1 d . . . . .
F18S F 0.2848(3) 0.99205(19) 0.54172(19) 0.1386(19) Uani 1 1 d . . . . .
O16S O 0.2600(3) 0.8654(2) 0.4813(2) 0.1203(19) Uani 1 1 d . . . . .
O17S O 0.2173(2) 0.9185(2) 0.4518(2) 0.1127(17) Uani 1 1 d . . . . .
O18S O 0.2042(3) 0.9093(2) 0.5145(2) 0.1201(19) Uani 1 1 d . . . . .
C6S C 0.2940(4) 0.9487(3) 0.5327(3) 0.106(2) Uani 1 1 d . . . . .
S7S S 0.87930(17) 0.47155(9) 0.07070(11) 0.1584(12) Uani 1 1 d D U . . .
F19S F 0.8331(3) 0.4468(3) 0.1175(4) 0.265(4) Uani 1 1 d D U . . .
F20S F 0.9033(6) 0.5168(3) 0.1611(3) 0.322(7) Uani 1 1 d D U . . .
F21S F 0.9273(4) 0.4421(4) 0.1387(4) 0.295(6) Uani 1 1 d D U . . .
O19S O 0.9501(3) 0.4911(5) 0.0800(5) 0.275(6) Uani 1 1 d D U . . .
O20S O 0.8516(6) 0.4125(3) 0.0248(4) 0.353(8) Uani 1 1 d D U . . .
O21S O 0.8357(4) 0.5125(4) 0.0597(4) 0.241(5) Uani 1 1 d D U . . .
C7S C 0.8869(4) 0.4695(3) 0.1293(3) 0.232(5) Uani 1 1 d D U . . .
S8SA S 0.89007(15) 0.88168(9) 0.64671(13) 0.1402(14) Uani 0.9 1 d D U P G 1
F22A F 0.7976(6) 0.8474(4) 0.6375(4) 0.221(4) Uani 0.9 1 d D U P G 1
F23A F 0.8135(3) 0.8140(2) 0.5819(3) 0.150(3) Uani 0.9 1 d D U P G 1
F24A F 0.8545(5) 0.8033(3) 0.6417(3) 0.240(5) Uani 0.9 1 d D U P G 1
O22A O 0.8623(4) 0.9110(2) 0.6257(3) 0.129(3) Uani 0.9 1 d D U P G 1
O23A O 0.9108(6) 0.8985(3) 0.6964(4) 0.208(6) Uani 0.9 1 d D U P G 1
O24A O 0.9254(3) 0.8600(2) 0.6256(4) 0.173(3) Uani 0.9 1 d D U P G 1
C8SA C 0.8376(6) 0.8338(5) 0.6262(5) 0.151(4) Uani 0.9 1 d D U P G 1
S8SB S 0.8945(6) 0.8846(6) 0.6697(6) 0.067(4) Uani 0.1 1 d D U P H 2
F22B F 0.7953(12) 0.8874(12) 0.6545(16) 0.105(10) Uani 0.1 1 d D U P H 2
F23B F 0.8198(17) 0.8298(15) 0.6645(15) 0.123(12) Uani 0.1 1 d D U P H 2
F24B F 0.8052(11) 0.8349(12) 0.6019(10) 0.078(7) Uani 0.1 1 d D U P H 2
O22B O 0.9214(15) 0.8474(11) 0.6587(15) 0.090(9) Uani 0.1 1 d D U P H 2
O23B O 0.8938(17) 0.9169(10) 0.6484(13) 0.070(8) Uani 0.1 1 d D U P H 2
O24B O 0.9073(17) 0.9046(14) 0.7194(9) 0.082(9) Uani 0.1 1 d D U P H 2
C8SB C 0.8258(10) 0.8566(10) 0.6457(11) 0.071(6) Uani 0.1 1 d D U P H 2
S9S S 0.94000(17) 0.83188(9) 0.37315(17) 0.200(2) Uani 1 1 d D U . . .
F25S F 0.9761(5) 0.7506(4) 0.3454(5) 0.363(8) Uani 1 1 d D U . . .
F26S F 0.9280(8) 0.7770(5) 0.2849(4) 0.430(11) Uani 1 1 d D U . . .
F27S F 0.8785(5) 0.7451(4) 0.3155(5) 0.443(11) Uani 1 1 d D U . . .
O25S O 0.8759(4) 0.8545(3) 0.3441(3) 0.229(4) Uani 1 1 d D U . . .
O26S O 1.0005(4) 0.8676(4) 0.3836(4) 0.297(7) Uani 1 1 d D U . . .
O27S O 0.9397(4) 0.8296(3) 0.4256(3) 0.215(4) Uani 1 1 d D U . . .
C9S C 0.9307(4) 0.7711(3) 0.3269(3) 0.285(7) Uani 1 1 d D U . . .
S10S S 0.7416(3) 0.2905(3) 0.5266(2) 0.353(4) Uani 1 1 d D U . . .
F28S F 0.8204(9) 0.3684(7) 0.5627(7) 0.560(14) Uani 1 1 d D U . . .
F29S F 0.8341(7) 0.3252(7) 0.6107(6) 0.551(15) Uani 1 1 d D U . . .
F30S F 0.7657(8) 0.3720(6) 0.6042(6) 0.491(10) Uani 1 1 d D U . . .
O28S O 0.7812(7) 0.2512(7) 0.4993(6) 0.461(14) Uani 1 1 d D U . . .
O29S O 0.6937(8) 0.3102(6) 0.4838(5) 0.516(17) Uani 1 1 d D U . . .
O30S O 0.7054(8) 0.2589(7) 0.5474(7) 0.496(14) Uani 1 1 d D U . . .
C10S C 0.7935(5) 0.3424(4) 0.5792(4) 0.390(10) Uani 1 1 d D U . . .
S11S S 0.73886(16) 0.9981(2) 1.31580(15) 0.228(2) Uani 1 1 d D U . . .
F31S F 0.7004(5) 0.9546(4) 1.3565(3) 0.333(7) Uani 1 1 d D U . . .
F32S F 0.6693(5) 0.9156(4) 1.2732(3) 0.371(9) Uani 1 1 d D U . . .
F33S F 0.7608(5) 0.9165(4) 1.3243(5) 0.400(10) Uani 1 1 d D U . . .
O31S O 0.6874(4) 1.0324(4) 1.3126(3) 0.226(4) Uani 1 1 d D U . . .
O32S O 0.8044(4) 1.0291(5) 1.3682(3) 0.339(9) Uani 1 1 d D U . . .
O33S O 0.7544(5) 0.9808(4) 1.2633(3) 0.269(6) Uani 1 1 d D U . . .
C11S C 0.7162(4) 0.9412(3) 1.3184(4) 0.281(6) Uani 1 1 d D U . . .
S12S S 1.0125(3) 1.0302(2) 0.9858(2) 0.178(3) Uani 0.5 1 d D U P I -1
F36S F 1.0281(4) 0.9977(4) 1.0552(3) 0.153(4) Uani 0.5 1 d D U P I -1
F35S F 1.0019(4) 0.9399(3) 0.9801(3) 0.124(3) Uani 0.5 1 d D U P I -1
F34S F 0.9367(3) 0.9804(4) 0.9990(3) 0.171(4) Uani 0.5 1 d D U P I -1
O36S O 1.0883(5) 1.0397(7) 1.0045(8) 0.256(9) Uani 0.5 1 d D U P I -1
O35S O 0.9783(9) 1.0069(7) 0.9194(3) 0.367(18) Uani 0.5 1 d D U P I -1
O34S O 0.9922(9) 1.0858(4) 1.0101(7) 0.362(18) Uani 0.5 1 d D U P I -1
C12S C 0.9933(5) 0.9861(3) 1.0054(4) 0.188(6) Uani 0.5 1 d D U P I -1
S13S S 0.48496(17) 0.47857(10) 0.50740(12) 0.1021(8) Uani 0.5 1 d . U P . .
F37S F 0.50462(16) 0.49766(12) 0.55476(14) 0.0792(9) Uani 0.5 1 d . U P . .
F38S F 0.4906(2) 0.43770(14) 0.48860(18) 0.1036(13) Uani 0.5 1 d . U P . .
F39S F 0.4290(2) 0.48109(18) 0.48852(19) 0.1096(13) Uani 0.5 1 d . U P . .
O37S O 0.50462(16) 0.49766(12) 0.55476(14) 0.0792(9) Uani 0.5 1 d . U P . .
O38S O 0.4906(2) 0.43770(14) 0.48860(18) 0.1036(13) Uani 0.5 1 d . U P . .
O39S O 0.4290(2) 0.48109(18) 0.48852(19) 0.1096(13) Uani 0.5 1 d . U P . .
C13S C 0.48496(17) 0.47857(10) 0.50740(12) 0.1021(8) Uani 0.5 1 d . U P . .
CL1 Cl 1.39294(11) 0.99527(9) 0.94313(10) 0.0713(6) Uani 0.4952 1 d . . P . .
CL2 Cl 1.39699(14) 0.91137(11) 0.95990(11) 0.0836(8) Uani 0.4952 1 d . . P . .
C1E C 1.4321(4) 0.9670(4) 0.9769(4) 0.071(3) Uani 0.4952 1 d . . P . .
H1E1 H 1.441156 0.985201 1.009824 0.085 Uiso 0.4952 1 calc R U P . .
H1E2 H 1.466100 0.964678 0.973611 0.085 Uiso 0.4952 1 calc R U P . .
CL3 Cl 0.50617(14) 1.12347(9) 0.38353(12) 0.0666(7) Uani 0.3988 1 d . . P . .
CL4 Cl 0.6056(3) 1.1466(2) 0.4652(2) 0.1157(16) Uani 0.3988 1 d . . P . .
C2E C 0.5634(7) 1.1079(5) 0.4139(6) 0.096(5) Uani 0.3988 1 d . . P . .
H2E1 H 0.583370 1.098621 0.394639 0.115 Uiso 0.3988 1 calc R U P . .
H2E2 H 0.552654 1.080641 0.418076 0.115 Uiso 0.3988 1 calc R U P . .
CL5 Cl 0.33203(14) 0.94025(14) 1.28366(13) 0.0849(10) Uani 0.431 1 d . . P . .
CL6 Cl 0.37603(16) 0.89849(14) 1.21889(15) 0.0903(10) Uani 0.431 1 d . . P . .
C3E C 0.3177(5) 0.9147(4) 1.2246(4) 0.071(3) Uani 0.431 1 d . . P . .
H3E1 H 0.288636 0.887471 1.208803 0.086 Uiso 0.431 1 calc R U P . .
H3E2 H 0.305427 0.936591 1.210041 0.086 Uiso 0.431 1 calc R U P . .
CL7 Cl 0.9455(3) 0.2949(2) 0.8130(2) 0.1201(19) Uani 0.3664 1 d . . P . .
CL8 Cl 0.93988(17) 0.32900(11) 0.90253(14) 0.0844(12) Uani 0.3664 1 d . . P . .
C4E C 0.9307(7) 0.2796(5) 0.8529(6) 0.079(4) Uani 0.3664 1 d . U P . .
H4E1 H 0.893129 0.262909 0.837561 0.094 Uiso 0.3664 1 calc R U P . .
H4E2 H 0.954586 0.258899 0.862490 0.094 Uiso 0.3664 1 calc R U P . .
O1W O 0.5333(3) 1.0721(2) 0.4428(2) 0.0166(13) Uani 0.25 1 d . . P . .
O2W O 0.5043(4) 1.0494(3) 0.4568(3) 0.036(2) Uani 0.25 1 d . U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0016 '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'
B B -0.0010 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0030 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0052 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.2318 0.9845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0856 0.0923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1028 0.1208 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1211 0.1550 '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
N13 PD1 N9 86.81(18) . .
N13 PD1 P7 176.82(14) . .
N9 PD1 P7 91.52(13) . .
N13 PD1 P8 89.87(13) . .
N9 PD1 P8 176.67(13) . .
P7 PD1 P8 91.78(5) . .
N5 PD2 N8 87.84(16) . .
N5 PD2 P2 92.22(12) . .
N8 PD2 P2 176.67(14) . .
N5 PD2 P1 176.44(13) . .
N8 PD2 P1 89.50(12) . .
P2 PD2 P1 90.57(5) . .
N20 PD3 N11 83.16(19) . .
N20 PD3 P10 176.69(15) . .
N11 PD3 P10 95.17(14) . .
N20 PD3 P9 89.16(15) . .
N11 PD3 P9 169.43(13) . .
P10 PD3 P9 92.84(8) . .
N4 PD4 N22 84.60(19) . .
N4 PD4 P6 175.87(14) . .
N22 PD4 P6 91.56(15) . .
N4 PD4 P5 94.28(13) . .
N22 PD4 P5 173.59(18) . .
P6 PD4 P5 89.70(7) . .
N12 PD5 N1 87.4(2) . .
N12 PD5 P4 89.03(16) . .
N1 PD5 P4 175.28(18) . .
N12 PD5 P3 179.06(18) . .
N1 PD5 P3 91.87(18) . .
P4 PD5 P3 91.74(6) . .
N21 PD6 N10 86.2(3) . .
N21 PD6 P12 91.0(2) . .
N10 PD6 P12 176.68(18) . .
N21 PD6 P11 178.2(3) . .
N10 PD6 P11 92.17(16) . .
P12 PD6 P11 90.65(8) . .
C167 P1 C169 104.6(3) . .
C167 P1 C270 106.9(3) . .
C169 P1 C270 104.8(3) . .
C167 P1 PD2 116.0(2) . .
C169 P1 PD2 109.17(17) . .
C270 P1 PD2 114.39(16) . .
C97 P2 C272 105.2(3) . .
C97 P2 C170 105.3(3) . .
C272 P2 C170 106.4(3) . .
C97 P2 PD2 111.11(18) . .
C272 P2 PD2 114.48(18) . .
C170 P2 PD2 113.5(2) . .
C183 P3 C176 106.1(3) . .
C183 P3 C264 105.8(3) . .
C176 P3 C264 106.0(3) . .
C183 P3 PD5 109.9(2) . .
C176 P3 PD5 113.7(2) . .
C264 P3 PD5 114.58(18) . .
C266 P4 C188 106.9(3) . .
C266 P4 C194 104.1(3) . .
C188 P4 C194 104.5(3) . .
C266 P4 PD5 116.9(2) . .
C188 P4 PD5 111.35(19) . .
C194 P4 PD5 112.11(19) . .
C212 P5 C200 106.0(4) . .
C212 P5 C267 107.6(5) . .
C200 P5 C267 102.3(4) . .
C212 P5 PD4 112.6(2) . .
C200 P5 PD4 112.93(18) . .
C267 P5 PD4 114.6(3) . .
C206 P6 C1D 103.7(5) . .
C206 P6 C269 103.9(5) . .
C1D P6 C269 108.0(4) . .
C206 P6 PD4 112.0(3) . .
C1D P6 PD4 114.4(3) . .
C269 P6 PD4 113.8(3) . .
C217 P7 C235 105.3(3) . .
C217 P7 C243 103.9(2) . .
C235 P7 C243 106.5(3) . .
C217 P7 PD1 111.78(19) . .
C235 P7 PD1 113.18(19) . .
C243 P7 PD1 115.31(19) . .
C223 P8 C229 104.0(3) . .
C223 P8 C241 104.9(3) . .
C229 P8 C241 107.4(2) . .
C223 P8 PD1 111.00(18) . .
C229 P8 PD1 114.4(2) . .
C241 P8 PD1 114.31(17) . .
C1EAa P9 C1A 102.6(12) . .
C1EAa P9 C245 110.6(11) . .
C1A P9 C245 106.2(3) . .
C1A P9 C1EB 111.7(11) . .
C245 P9 C1EB 98.5(10) . .
C1EAa P9 PD3 107.3(16) . .
C1A P9 PD3 113.0(2) . .
C245 P9 PD3 116.4(3) . .
C1EBb P9 PD3 110.1(15) . .
C294 P10 C244 104.1(4) . .
C294 P10 C258 105.8(4) . .
C244 P10 C258 107.8(3) . .
C294 P10 PD3 111.7(2) . .
C244 P10 PD3 116.8(2) . .
C258 P10 PD3 110.0(2) . .
C252 P11 C274 104.4(4) . .
C252 P11 C279 106.7(4) . .
C274 P11 C279 108.6(4) . .
C252 P11 PD6 108.3(2) . .
C274 P11 PD6 113.2(2) . .
C279 P11 PD6 114.8(2) . .
C299 P12 C1CA 110.1(9) . .
C299 P12 C1BB 106.6(7) . .
C299 P12 C1BA 106.6(7) . .
C1CAa P12 C1BA 105.0(8) . .
C299 P12 C1CB 99.8(9) . .
C1BBb P12 C1CB 117.3(10) . .
C299 P12 PD6 118.1(4) . .
C1CAa P12 PD6 111.6(11) . .
C1BBb P12 PD6 104.4(5) . .
C1BAa P12 PD6 104.4(5) . .
C1CBb P12 PD6 111.3(12) . .
F8 B1 F7 108.2(10) . .
F8 B1 N17 110.4(11) . .
F7 B1 N17 110.3(9) . .
F8 B1 N16 111.6(9) . .
F7 B1 N16 107.8(10) . .
N17 B1 N16 108.4(8) . .
F3 B2 F4 110.1(6) . .
F3 B2 N7 111.0(6) . .
F4 B2 N7 109.8(5) . .
F3 B2 N6 109.7(5) . .
F4 B2 N6 110.2(6) . .
N7 B2 N6 106.0(5) . .
F1 B3 F2 104.8(8) . .
F1 B3 N3 115.0(9) . .
F2 B3 N3 106.8(9) . .
F1 B3 N2 114.6(9) . .
F2 B3 N2 107.3(9) . .
N3 B3 N2 107.7(6) . .
F5 B4 F6 110.1(5) . .
F5 B4 N19 111.6(6) . .
F6 B4 N19 107.6(6) . .
F5 B4 N18 112.8(7) . .
F6 B4 N18 108.2(6) . .
N19 B4 N18 106.2(5) . .
F12 B5 F11 151(2) . .
F12 B5 N15 106.9(11) . .
F11 B5 N15 95.1(13) . .
F12 B5 N14 108.7(12) . .
F11 B5 N14 92.2(12) . .
N15 B5 N14 84.8(11) . .
F9 B6 F10 107.5(14) . .
F9 B6 N24 120.4(14) . .
F10 B6 N24 107.7(15) . .
F9 B6 N23 109.5(15) . .
F10 B6 N23 106.6(12) . .
N24 B6 N23 104.3(12) . .
C24 N1 C25 119.8(5) . .
C24 N1 PD5 116.7(4) . .
C25 N1 PD5 123.5(3) . .
C19 N2 C7 107.3(4) . .
C19 N2 B3 127.9(5) . .
C7 N2 B3 124.8(5) . .
C21 N3 C22 108.8(4) . .
C21 N3 B3 126.7(5) . .
C22 N3 B3 124.4(5) . .
C47 N4 C48 117.2(4) . .
C47 N4 PD4 125.1(3) . .
C48 N4 PD4 116.9(3) . .
C29 N5 C30 117.7(4) . .
C29 N5 PD2 119.8(3) . .
C30 N5 PD2 122.6(3) . .
C35 N6 C38 108.2(4) . .
C35 N6 B2 125.4(4) . .
C38 N6 B2 126.4(4) . .
C44 N7 C41 108.7(4) . .
C44 N7 B2 124.1(5) . .
C41 N7 B2 127.1(4) . .
C157 N8 C156 120.3(4) . .
C157 N8 PD2 124.1(3) . .
C156 N8 PD2 115.4(3) . .
C125 N9 C129 119.6(4) . .
C125 N9 PD1 121.3(3) . .
C129 N9 PD1 119.0(3) . .
C78 N10 C82 115.4(5) . .
C78 N10 PD6 124.7(5) . .
C82 N10 PD6 118.4(4) . .
C59 N11 C58 116.7(4) . .
C59 N11 PD3 118.4(3) . .
C58 N11 PD3 123.7(3) . .
C152 N12 C149 118.6(5) . .
C152 N12 PD5 120.4(3) . .
C149 N12 PD5 120.8(4) . .
C102 N13 C100 120.3(4) . .
C102 N13 PD1 118.4(3) . .
C100 N13 PD1 120.9(3) . .
C106 N14 C107 107.7(4) . .
C106 N14 B5 136.8(7) . .
C107 N14 B5 114.1(8) . .
C111 N15 C108 107.5(4) . .
C111 N15 B5 116.9(7) . .
C108 N15 B5 135.1(6) . .
C138 N16 C137 109.2(5) . .
C138 N16 B1 125.2(6) . .
C137 N16 B1 125.4(5) . .
C134 N17 C135 107.7(4) . .
C134 N17 B1 127.1(6) . .
C135 N17 B1 125.2(5) . .
C74 N18 C71 109.4(4) . .
C74 N18 B4 124.8(4) . .
C71 N18 B4 125.8(4) . .
C285 N19 C65 108.4(4) . .
C285 N19 B4 125.5(4) . .
C65 N19 B4 126.1(4) . .
C123 N20 C124 118.1(4) . .
C123 N20 PD3 124.2(3) . .
C124 N20 PD3 117.0(3) . .
C145 N21 C284 120.2(6) . .
C145 N21 PD6 122.2(6) . .
C284 N21 PD6 116.6(6) . .
C11 N22 C10 118.2(4) . .
C11 N22 PD4 125.8(3) . .
C10 N22 PD4 116.0(3) . .
C162 N23 C160 110.8(6) . .
C162 N23 B6 122.4(8) . .
C160 N23 B6 126.6(8) . .
C164 N24 C273 108.7(6) . .
C164 N24 B6 129.0(9) . .
C273 N24 B6 121.9(8) . .
C305 C1 C3 118.4(10) . .
C4 C2 C305 117.6(9) . .
C1 C3 C5 121.9(9) . .
C2 C4 C5 123.2(10) . .
C4 C5 C3 117.1(7) . .
C4 C5 C6 124.5(8) . .
C3 C5 C6 118.3(7) . .
C7 C6 C21 123.2(6) . .
C7 C6 C5 117.6(5) . .
C21 C6 C5 118.9(5) . .
N2 C7 C16 108.3(5) . .
N2 C7 C6 119.2(5) . .
C16 C7 C6 132.5(6) . .
C15 C8 C21 107.0(6) . .
C15 C8 C9 125.2(6) . .
C21 C8 C9 127.8(6) . .
N22 C10 C14 123.5(7) . .
N22 C11 C12 123.6(7) . .
C11 C12 C13 118.8(8) . .
C14 C13 C12 116.4(6) . .
C14 C13 C15 121.0(7) . .
C12 C13 C15 122.6(8) . .
C13 C14 C10 119.3(7) . .
C8 C15 C22 105.2(6) . .
C8 C15 C13 127.6(7) . .
C22 C15 C13 127.0(6) . .
C18 C16 C7 106.9(6) . .
C18 C16 C17 124.3(5) . .
C7 C16 C17 128.8(6) . .
C16 C18 C19 106.5(6) . .
C16 C18 C27 126.3(6) . .
C19 C18 C27 127.1(6) . .
N2 C19 C18 110.8(6) . .
N2 C19 C20 122.8(7) . .
C18 C19 C20 126.4(8) . .
N3 C21 C8 109.7(5) . .
N3 C21 C6 118.0(5) . .
C8 C21 C6 132.3(6) . .
N3 C22 C15 109.2(5) . .
N3 C22 C23 124.0(7) . .
C15 C22 C23 126.6(6) . .
N1 C24 C28 118.2(8) . .
N1 C25 C26 121.1(6) . .
C25 C26 C27 121.0(8) . .
C28 C27 C26 119.1(7) . .
C28 C27 C18 117.5(7) . .
C26 C27 C18 123.4(8) . .
C27 C28 C24 120.5(7) . .
N5 C29 C33 123.6(6) . .
N5 C30 C31 122.8(7) . .
C30 C31 C32 119.1(7) . .
C33 C32 C31 115.7(5) . .
C33 C32 C34 121.9(6) . .
C31 C32 C34 122.2(6) . .
C32 C33 C29 120.0(6) . .
C36 C34 C35 110.3(5) . .
C36 C34 C32 126.9(6) . .
C35 C34 C32 122.5(6) . .
N6 C35 C34 109.4(5) . .
N6 C35 C51 121.4(6) . .
C34 C35 C51 129.2(6) . .
C34 C36 C38 102.0(6) . .
C34 C36 C40 126.1(6) . .
C38 C36 C40 131.8(6) . .
C56 C37 C54 121.2(8) . .
C56 C37 C39 120.6(8) . .
C54 C37 C39 118.2(8) . .
N6 C38 C39 120.4(5) . .
N6 C38 C36 110.1(4) . .
C39 C38 C36 129.6(6) . .
C41 C39 C38 121.1(6) . .
C41 C39 C37 118.4(5) . .
C38 C39 C37 120.5(5) . .
N7 C41 C39 118.9(4) . .
N7 C41 C42 109.5(5) . .
C39 C41 C42 131.6(6) . .
C43 C42 C41 104.9(5) . .
C43 C42 C46 125.7(5) . .
C41 C42 C46 129.4(6) . .
C42 C43 C44 109.8(5) . .
C42 C43 C45 129.3(6) . .
C44 C43 C45 120.9(6) . .
N7 C44 C43 107.1(5) . .
N7 C44 C52 123.2(5) . .
C43 C44 C52 129.8(6) . .
C50 C45 C49 117.7(6) . .
C50 C45 C43 122.5(6) . .
C49 C45 C43 119.7(6) . .
N4 C47 C50 123.3(6) . .
C49 C48 N4 121.4(6) . .
C48 C49 C45 120.7(7) . .
C45 C50 C47 119.6(7) . .
C304 C53 C54 121.9(12) . .
C53 C54 C37 115.2(10) . .
C304 C55 C56 123.3(12) . .
C37 C56 C55 116.4(10) . .
C58 C57 C61 119.4(7) . .
C57 C58 N11 123.7(6) . .
N11 C59 C60 123.9(6) . .
C59 C60 C61 119.7(7) . .
C60 C61 C57 116.6(6) . .
C60 C61 C62 121.3(6) . .
C57 C61 C62 122.1(6) . .
C64 C62 C285 107.7(6) . .
C64 C62 C61 128.4(5) . .
C285 C62 C61 123.9(5) . .
C62 C64 C65 106.4(5) . .
C62 C64 C63 124.8(6) . .
C65 C64 C63 128.4(6) . .
C70 C65 N19 119.6(5) . .
C70 C65 C64 132.3(5) . .
N19 C65 C64 108.0(5) . .
C75 C66 C69 118.4(7) . .
C68 C67 C303 118.6(7) . .
C69 C68 C67 120.4(6) . .
C68 C69 C66 120.1(5) . .
C68 C69 C70 122.4(5) . .
C66 C69 C70 117.5(6) . .
C71 C70 C65 122.5(5) . .
C71 C70 C69 118.5(5) . .
C65 C70 C69 118.9(5) . .
C70 C71 N18 119.7(5) . .
C70 C71 C72 132.3(5) . .
N18 C71 C72 107.8(4) . .
C71 C72 C73 105.5(5) . .
C71 C72 C76 127.6(6) . .
C73 C72 C76 126.8(6) . .
C74 C73 C72 109.0(6) . .
C74 C73 C81 124.4(6) . .
C72 C73 C81 126.6(6) . .
N18 C74 C73 107.9(5) . .
N18 C74 C77 123.5(6) . .
C73 C74 C77 128.1(7) . .
C66 C75 C303 122.3(7) . .
N10 C78 C79 127.7(8) . .
C78 C79 C81 117.6(8) . .
C81 C80 C82 120.6(9) . .
C80 C81 C79 117.7(7) . .
C80 C81 C73 122.5(8) . .
C79 C81 C73 119.8(7) . .
C80 C82 N10 120.8(8) . .
C168 C83 C86 120.9(7) . .
C167 C84 C85 121.0(7) . .
C84 C85 C86 121.3(8) . .
C83 C86 C85 118.5(7) . .
C169 C87 C88 120.4(8) . .
C89 C88 C87 120.1(7) . .
C88 C89 C90 120.4(7) . .
C89 C90 C91 119.2(9) . .
C169 C91 C90 121.8(7) . .
C96 C92 C97 119.1(8) . .
C95 C93 C96 120.0(6) . .
C97 C94 C95 120.1(8) . .
C94 C95 C93 119.8(8) . .
C92 C96 C93 119.8(8) . .
C94 C97 C92 121.2(6) . .
C94 C97 P2 119.9(5) . .
C92 C97 P2 118.9(5) . .
C102 C98 C101 122.2(7) . .
C101 C99 C100 118.3(7) . .
N13 C100 C99 121.6(6) . .
C98 C101 C99 116.9(6) . .
C98 C101 C103 123.1(7) . .
C99 C101 C103 119.5(7) . .
N13 C102 C98 120.5(7) . .
C104 C103 C107 109.2(6) . .
C104 C103 C101 130.4(6) . .
C107 C103 C101 120.5(7) . .
C103 C104 C106 104.5(6) . .
C103 C104 C105 124.9(6) . .
C106 C104 C105 130.2(7) . .
N14 C106 C113 120.2(6) . .
N14 C106 C104 110.5(6) . .
C113 C106 C104 129.2(7) . .
N14 C107 C103 107.8(6) . .
N14 C107 C287 122.0(6) . .
C103 C107 C287 130.1(6) . .
C109 C108 N15 106.8(5) . .
C109 C108 C113 132.7(7) . .
N15 C108 C113 120.5(6) . .
C108 C109 C112 107.1(6) . .
C108 C109 C110 128.0(6) . .
C112 C109 C110 124.9(6) . .
N15 C111 C112 110.5(6) . .
N15 C111 C119 121.3(7) . .
C112 C111 C119 127.6(6) . .
C109 C112 C111 107.6(6) . .
C109 C112 C121 129.6(7) . .
C111 C112 C121 122.8(7) . .
C106 C113 C108 119.1(7) . .
C106 C113 C117 121.2(6) . .
C108 C113 C117 119.6(6) . .
C302 C114 C116 118.9(12) . .
C118 C115 C302 119.6(10) . .
C117 C116 C114 121.2(11) . .
C116 C117 C118 120.8(9) . .
C116 C117 C113 121.6(9) . .
C118 C117 C113 117.5(9) . .
C115 C118 C117 119.1(10) . .
C124 C120 C121 120.8(7) . .
C120 C121 C122 117.6(6) . .
C120 C121 C112 119.6(7) . .
C122 C121 C112 122.6(7) . .
C123 C122 C121 117.8(7) . .
C122 C123 N20 124.1(6) . .
C120 C124 N20 121.6(6) . .
N9 C125 C126 123.0(6) . .
C127 C126 C125 118.3(6) . .
C126 C127 C128 117.3(6) . .
C126 C127 C130 119.7(6) . .
C128 C127 C130 123.0(6) . .
C129 C128 C127 121.2(6) . .
N9 C129 C128 120.4(6) . .
C134 C130 C131 108.3(5) . .
C134 C130 C127 122.7(6) . .
C131 C130 C127 129.0(6) . .
C130 C131 C135 105.5(6) . .
C130 C131 C132 126.2(6) . .
C135 C131 C132 128.2(7) . .
N17 C134 C130 110.0(5) . .
N17 C134 C133 121.3(5) . .
C130 C134 C133 128.7(6) . .
C136 C135 C131 132.3(7) . .
C136 C135 N17 119.5(6) . .
C131 C135 N17 108.2(6) . .
C137 C136 C135 120.0(8) . .
C137 C136 C147 121.7(8) . .
C135 C136 C147 118.0(8) . .
C136 C137 C283 130.7(8) . .
C136 C137 N16 120.8(7) . .
C283 C137 N16 108.4(6) . .
N16 C138 C140 106.5(6) . .
N16 C138 C139 122.7(6) . .
C140 C138 C139 130.5(6) . .
C283 C140 C138 109.4(7) . .
C283 C140 C141 131.3(8) . .
C138 C140 C141 119.2(8) . .
C143 C141 C142 122.6(8) . .
C143 C141 C140 116.0(13) . .
C142 C141 C140 121.0(11) . .
C284 C142 C141 118.4(13) . .
C141 C143 C145 112.0(13) . .
N21 C145 C143 126.8(12) . .
C282 C147 C288 118.9(13) . .
C282 C147 C136 127.0(17) . .
C288 C147 C136 114.1(16) . .
C152 C148 C151 122.8(9) . .
N12 C149 C150 120.7(9) . .
C149 C150 C151 118.5(9) . .
C148 C151 C165 126.6(9) . .
C148 C151 C150 115.8(8) . .
C165 C151 C150 117.2(9) . .
N12 C152 C148 123.1(7) . .
C154 C153 C158 118.3(9) . .
C154 C153 C155 117.8(7) . .
C158 C153 C155 123.8(8) . .
C153 C154 C156 121.0(8) . .
C157 C155 C153 119.4(8) . .
N8 C156 C154 121.6(6) . .
N8 C157 C155 119.7(7) . .
C161 C158 C162 106.5(7) . .
C161 C158 C153 131.8(8) . .
C162 C158 C153 121.7(8) . .
C160 C159 C164 121.6(9) . .
C160 C159 C275 120.3(9) . .
C164 C159 C275 118.0(7) . .
C159 C160 N23 119.5(7) . .
C159 C160 C161 135.3(9) . .
N23 C160 C161 105.2(6) . .
C158 C161 C160 109.5(8) . .
C158 C161 C278 124.0(6) . .
C160 C161 C278 126.5(7) . .
N23 C162 C158 107.6(8) . .
N23 C162 C289 122.4(10) . .
C158 C162 C289 130.0(9) . .
C165 C163 C164 108.9(8) . .
C165 C163 C166 121.6(7) . .
C164 C163 C166 129.4(7) . .
N24 C164 C163 108.9(6) . .
N24 C164 C159 118.5(7) . .
C163 C164 C159 132.0(8) . .
C163 C165 C151 133.7(9) . .
C163 C165 C273 105.8(8) . .
C151 C165 C273 120.2(9) . .
C84 C167 C168 118.3(6) . .
C84 C167 P1 122.4(5) . .
C168 C167 P1 119.0(6) . .
C83 C168 C167 119.8(7) . .
C87 C169 C91 118.0(6) . .
C87 C169 P1 122.8(6) . .
C91 C169 P1 119.1(4) . .
C173 C170 C171 119.8(6) . .
C173 C170 P2 121.0(5) . .
C171 C170 P2 119.1(5) . .
C172 C171 C170 117.6(7) . .
C171 C172 C175 123.3(9) . .
C174 C173 C170 120.0(7) . .
C173 C174 C175 120.2(8) . .
C172 C175 C174 119.0(8) . .
C177 C176 C181 120.4(6) . .
C177 C176 P3 120.0(5) . .
C181 C176 P3 119.6(5) . .
C178 C177 C176 117.2(7) . .
C179 C178 C177 122.9(8) . .
C178 C179 C180 120.1(6) . .
C181 C180 C179 118.7(7) . .
C180 C181 C176 120.8(7) . .
C185 C182 C183 120.3(7) . .
C184 C183 C182 120.1(7) . .
C184 C183 P3 121.1(6) . .
C182 C183 P3 118.5(5) . .
C183 C184 C187 119.8(9) . .
C186 C185 C182 119.8(8) . .
C185 C186 C187 121.3(8) . .
C186 C187 C184 118.6(8) . .
C189 C188 C190 120.1(6) . .
C189 C188 P4 119.5(5) . .
C190 C188 P4 120.3(5) . .
C193 C189 C188 121.5(7) . .
C191 C190 C188 118.9(7) . .
C190 C191 C192 123.4(8) . .
C191 C192 C193 117.5(8) . .
C189 C193 C192 118.2(8) . .
C199 C194 C195 117.6(7) . .
C199 C194 P4 120.6(6) . .
C195 C194 P4 121.7(5) . .
C196 C195 C194 121.2(9) . .
C195 C196 C197 120.0(10) . .
C198 C197 C196 119.3(9) . .
C197 C198 C199 118.1(9) . .
C194 C199 C198 123.7(8) . .
C204 C200 C201 118.4(7) . .
C204 C200 P5 120.0(6) . .
C201 C200 P5 121.7(6) . .
C202 C201 C200 122.8(8) . .
C201 C202 C203 118.0(8) . .
C205 C203 C202 120.7(7) . .
C200 C204 C205 122.8(8) . .
C203 C205 C204 117.1(8) . .
C208 C206 C207 116.7(11) . .
C208 C206 P6 118.9(9) . .
C207 C206 P6 124.2(12) . .
C206 C207 C211 119.5(15) . .
C206 C208 C210 118.8(13) . .
C210 C209 C211 119.3(19) . .
C209 C210 C208 122(2) . .
C209 C211 C207 123.9(17) . .
C214 C212 C215 117.8(10) . .
C214 C212 P5 117.6(6) . .
C215 C212 P5 124.5(9) . .
C216 C213 C214 111.7(15) . .
C212 C214 C213 121.1(11) . .
C293 C215 C212 125.2(13) . .
C213 C216 C293 127.0(12) . .
C222 C217 C218 118.8(6) . .
C222 C217 P7 121.8(6) . .
C218 C217 P7 119.1(5) . .
C219 C218 C217 119.7(7) . .
C218 C219 C220 120.7(7) . .
C219 C220 C221 119.8(7) . .
C222 C221 C220 120.7(8) . .
C221 C222 C217 120.0(8) . .
C226 C223 C227 118.7(6) . .
C226 C223 P8 119.4(5) . .
C227 C223 P8 121.6(4) . .
C228 C224 C225 121.3(6) . .
C224 C225 C226 119.0(7) . .
C225 C226 C223 119.8(7) . .
C228 C227 C223 121.1(6) . .
C227 C228 C224 120.1(7) . .
C230 C229 C234 120.9(6) . .
C230 C229 P8 119.6(4) . .
C234 C229 P8 119.3(5) . .
C229 C230 C231 120.0(6) . .
C232 C231 C230 118.7(8) . .
C231 C232 C233 119.9(7) . .
C234 C233 C232 121.5(7) . .
C233 C234 C229 118.9(7) . .
C236 C235 C240 118.9(6) . .
C236 C235 P7 120.1(5) . .
C240 C235 P7 120.7(5) . .
C235 C236 C237 121.5(7) . .
C236 C237 C239 117.7(9) . .
C240 C238 C239 119.1(7) . .
C238 C239 C237 121.7(7) . .
C238 C240 C235 120.8(7) . .
C242 C241 P8 113.1(4) . .
C241 C242 C243 112.3(4) . .
C242 C243 P7 113.7(4) . .
C246 C244 P10 113.4(5) . .
C246 C245 P9 112.0(6) . .
C245 C246 C244 113.3(6) . .
C252 C247 C249 120.6(7) . .
C252 C248 C251 119.0(7) . .
C250 C249 C247 119.2(8) . .
C251 C250 C249 119.9(8) . .
C250 C251 C248 121.1(7) . .
C247 C252 C248 120.0(7) . .
C247 C252 P11 119.7(6) . .
C248 C252 P11 119.7(6) . .
C255 C253 C258 121.8(7) . .
C257 C254 C258 119.9(8) . .
C256 C255 C253 116.7(8) . .
C255 C256 C257 121.5(8) . .
C254 C257 C256 120.2(8) . .
C254 C258 C253 119.5(7) . .
C254 C258 P10 120.7(6) . .
C253 C258 P10 119.8(5) . .
C294 C259 C262 119.6(9) . .
C261 C260 C294 120.6(10) . .
C260 C261 C263 117.1(12) . .
C263 C262 C259 122.3(9) . .
C262 C263 C261 120.7(10) . .
C265 C264 P3 114.2(4) . .
C264 C265 C266 113.4(5) . .
C265 C266 P4 114.4(4) . .
C268 C267 P5 110.3(7) . .
C269 C268 C267 112.1(9) . .
C268 C269 P6 111.8(8) . .
C271 C270 P1 115.8(4) . .
C270 C271 C272 112.8(4) . .
C271 C272 P2 115.1(4) . .
N24 C273 C165 107.0(10) . .
N24 C273 C301 122.5(9) . .
C165 C273 C301 129.7(9) . .
C300 C274 P11 111.6(8) . .
C276 C275 C277 120.1(13) . .
C276 C275 C159 123.9(12) . .
C277 C275 C159 116.0(9) . .
C275 C276 C292 127.5(18) . .
C275 C277 C291 115.0(11) . .
C281 C279 C280 120.9(12) . .
C281 C279 P11 119.7(8) . .
C280 C279 P11 119.3(10) . .
C279 C280 C296 118.0(12) . .
C279 C281 C298 121.5(10) . .
C147 C282 C295 120.1(18) . .
C140 C283 C137 106.2(8) . .
C140 C283 C146 127.0(8) . .
C137 C283 C146 126.4(7) . .
N21 C284 C142 119.5(13) . .
N19 C285 C62 109.4(5) . .
N19 C285 C286 123.1(6) . .
C62 C285 C286 127.4(6) . .
C147 C288 C290 120(2) . .
C307 C290 C288 112.5(18) . .
C306 C291 C277 123.7(14) . .
C276 C292 C306 113.3(17) . .
C215 C293 C216 116.6(11) . .
C259 C294 C260 119.2(8) . .
C259 C294 P10 121.1(7) . .
C260 C294 P10 119.6(6) . .
C307 C295 C282 119(2) . .
C297 C296 C280 124.0(13) . .
C296 C297 C298 116.5(15) . .
C297 C298 C281 118.5(13) . .
C300 C299 P12 117.9(11) . .
C274 C300 C299 109.1(10) . .
C114 C302 C115 119.4(10) . .
C75 C303 C67 120.2(6) . .
C53 C304 C55 122.0(12) . .
C1 C305 C2 121.8(8) . .
C291 C306 C292 120.0(17) . .
C295 C307 C290 129(2) . .
C2A C1A C6A 120.1(5) . .
C2A C1A P9 119.0(5) . .
C6A C1A P9 120.8(5) . .
C3A C2A C1A 119.9(5) . .
C2A C3A C4A 120.0(5) . .
C5A C4A C3A 119.9(5) . .
C4A C5A C6A 120.1(5) . .
C5A C6A C1A 119.8(5) . .
C2BAa C1BAa C6BA 118.9(5) . .
C2BAa C1BAa P12 120.4(9) . .
C6BAa C1BAa P12 120.6(9) . .
C3BAa C2BAa C1BA 120.5(5) . .
C2BAa C3BAa C4BA 120.2(5) . .
C3BAa C4BAa C5BA 119.5(6) . .
C4BAa C5BAa C6BA 119.5(7) . .
C5BAa C6BAa C1BA 118.8(7) . .
C2BBb C1BBb C6BB 118.9(5) . .
C2BBb C1BBb P12 120.4(9) . .
C6BBb C1BBb P12 120.6(9) . .
C3BBb C2BBb C1BB 120.5(5) . .
C2BBb C3BBb C4BB 120.2(5) . .
C3BBb C4BBb C5BB 119.5(6) . .
C4BBb C5BBb C6BB 119.5(7) . .
C5BBb C6BBb C1BB 118.8(7) . .
C2CAa C1CAa C6CA 120.2(5) . .
C2CAa C1CAa P12 120.3(8) . .
C6CAa C1CAa P12 119.6(8) . .
C1CAa C2CAa C3CA 119.6(5) . .
C4CAa C3CAa C2CA 119.8(5) . .
C3CAa C4CAa C5CA 120.0(6) . .
C6CAa C5CAa C4CA 119.9(6) . .
C5CAa C6CAa C1CA 119.9(5) . .
C2CBb C1CBb C6CB 120.6(19) . .
C2CBb C1CBb P12 111.6(17) . .
C6CBb C1CBb P12 120.6(15) . .
C3CBb C2CBb C1CB 115.1(19) . .
C2CBb C3CBb C4CB 117.5(19) . .
C3CBb C4CBb C5CB 124.1(19) . .
C6CBb C5CBb C4CB 117.1(19) . .
C5CBb C6CBb C1CB 118.3(18) . .
C3EAa C1EAa C2EA 119.7(16) . .
C3EAa C1EAa P9 120.5(16) . .
C2EAa C1EAa P9 119.8(17) . .
C4EAa C2EAa C1EA 125(2) . .
C1EAa C3EAa C5EA 116.2(18) . .
C2EAa C4EAa C6EA 111(2) . .
C6EAa C5EAa C3EA 123(2) . .
C5EAa C6EAa C4EA 123(2) . .
C2EBb C1EBb C3EB 116.2(16) . .
C2EBb C1EBb P9 115.9(16) . .
C3EBb C1EBb P9 126.2(17) . .
C4EBb C2EBb C1EB 125(2) . .
C1EBb C3EBb C5EB 120.9(18) . .
C2EBb C4EBb C6EB 115(2) . .
C6EBb C5EBb C3EB 122(2) . .
C5EBb C6EBb C4EB 120.3(19) . .
C2D C1D C6D 119.7(5) . .
C2D C1D P6 120.5(5) . .
C6D C1D P6 119.6(6) . .
C3D C2D C1D 120.5(5) . .
C2D C3D C4D 119.9(5) . .
C5D C4D C3D 119.6(5) . .
C6D C5D C4D 120.2(5) . .
C5D C6D C1D 119.9(5) . .
O2S S1S O1S 115.9(3) . .
O2S S1S O3S 113.9(3) . .
O1S S1S O3S 114.3(3) . .
O2S S1S C1S 105.3(4) . .
O1S S1S C1S 102.6(4) . .
O3S S1S C1S 102.7(4) . .
F3S C1S F2S 108.6(8) . .
F3S C1S F1S 108.5(8) . .
F2S C1S F1S 106.9(7) . .
F3S C1S S1S 110.8(6) . .
F2S C1S S1S 112.1(7) . .
F1S C1S S1S 109.8(6) . .
O5S S2S O6S 115.8(3) . .
O5S S2S O4S 116.2(4) . .
O6S S2S O4S 113.2(3) . .
O5S S2S C2S 101.9(3) . .
O6S S2S C2S 104.1(4) . .
O4S S2S C2S 103.0(4) . .
F5S C2S F4S 105.9(7) . .
F5S C2S F6S 105.2(7) . .
F4S C2S F6S 105.8(7) . .
F5S C2S S2S 113.5(7) . .
F4S C2S S2S 112.9(6) . .
F6S C2S S2S 112.7(5) . .
O9S S3S O8S 113.1(5) . .
O9S S3S O7S 115.6(5) . .
O8S S3S O7S 112.8(6) . .
O9S S3S C3S 104.7(5) . .
O8S S3S C3S 103.7(5) . .
O7S S3S C3S 105.5(5) . .
F7S C3S F9S 105.7(7) . .
F7S C3S F8S 107.2(8) . .
F9S C3S F8S 108.3(9) . .
F7S C3S S3S 116.5(8) . .
F9S C3S S3S 112.5(7) . .
F8S C3S S3S 106.3(6) . .
O10S S4S O12S 129.8(9) . .
O10S S4S O11S 103.0(9) . .
O12S S4S O11S 104.5(7) . .
O10S S4S C4S 102.4(8) . .
O12S S4S C4S 109.7(15) . .
O11S S4S C4S 105.3(18) . .
F12S C4S F10S 109.5(16) . .
F12S C4S F11S 108.4(17) . .
F10S C4S F11S 95(3) . .
F12S C4S S4S 122(4) . .
F10S C4S S4S 108.0(11) . .
F11S C4S S4S 111(2) . .
O14S S5S O13S 115.3(3) . .
O14S S5S O15S 116.3(3) . .
O13S S5S O15S 112.9(3) . .
O14S S5S C5S 103.6(4) . .
O13S S5S C5S 103.1(5) . .
O15S S5S C5S 103.3(4) . .
F14S C5S F13S 105.5(10) . .
F14S C5S F15S 107.6(8) . .
F13S C5S F15S 111.0(8) . .
F14S C5S S5S 111.5(6) . .
F13S C5S S5S 111.5(7) . .
F15S C5S S5S 109.6(8) . .
O18S S6S O17S 115.6(4) . .
O18S S6S O16S 116.6(4) . .
O17S S6S O16S 112.1(4) . .
O18S S6S C6S 101.6(5) . .
O17S S6S C6S 105.6(4) . .
O16S S6S C6S 103.2(4) . .
F17S C6S F16S 103.0(8) . .
F17S C6S F18S 110.4(7) . .
F16S C6S F18S 101.6(8) . .
F17S C6S S6S 116.3(8) . .
F16S C6S S6S 109.4(6) . .
F18S C6S S6S 114.4(7) . .
O19S S7S O21S 112.3(5) . .
O19S S7S O20S 109.8(5) . .
O21S S7S O20S 113.3(5) . .
O19S S7S C7S 105.5(4) . .
O21S S7S C7S 107.2(4) . .
O20S S7S C7S 108.3(5) . .
O19S S7S F19S 136.9(4) . .
O21S S7S F19S 94.3(4) . .
O20S S7S F19S 88.0(5) . .
C7S S7S F19S 31.9(3) . .
C7S F19S S7S 45.2(4) . .
F19S C7S F20S 116.1(8) . .
F19S C7S F21S 113.5(7) . .
F20S C7S F21S 114.4(8) . .
F19S C7S S7S 102.9(6) . .
F20S C7S S7S 104.0(5) . .
F21S C7S S7S 103.7(6) . .
O23Aa S8SAa O22A 116.5(6) . .
O23Aa S8SAa O24A 117.6(8) . .
O22Aa S8SAa O24A 111.5(6) . .
O23Aa S8SAa C8SA 103.6(8) . .
O22Aa S8SAa C8SA 103.1(6) . .
O24Aa S8SAa C8SA 101.8(8) . .
F24Aa C8SAa F23A 107.7(13) . .
F24Aa C8SAa F22A 108.7(16) . .
F23Aa C8SAa F22A 102.8(13) . .
F24Aa C8SAa S8SA 112.9(11) . .
F23Aa C8SAa S8SA 113.1(12) . .
F22Aa C8SAa S8SA 111.1(12) . .
O22Bb S8SBb O23B 117(2) . .
O22Bb S8SBb O24B 112(2) . .
O23Bb S8SBb O24B 116(2) . .
O22Bb S8SBb C8SB 103.1(19) . .
O23Bb S8SBb C8SB 105.9(19) . .
O24Bb S8SBb C8SB 100.7(17) . .
F24Bb C8SBb F23B 110(3) . .
F24Bb C8SBb F22B 106(3) . .
F23Bb C8SBb F22B 104(3) . .
F24Bb C8SBb S8SB 113(2) . .
F23Bb C8SBb S8SB 113(2) . .
F22Bb C8SBb S8SB 110(2) . .
O27S S9S O26S 113.7(5) . .
O27S S9S O25S 107.5(5) . .
O26S S9S O25S 110.4(5) . .
O27S S9S C9S 112.0(4) . .
O26S S9S C9S 108.8(5) . .
O25S S9S C9S 103.9(4) . .
F25S C9S F27S 113.7(8) . .
F25S C9S F26S 111.3(7) . .
F27S C9S F26S 108.7(7) . .
F25S C9S S9S 108.6(6) . .
F27S C9S S9S 107.2(6) . .
F26S C9S S9S 107.2(6) . .
O29S S10S O30S 111.4(6) . .
O29S S10S O28S 109.6(6) . .
O30S S10S O28S 109.3(6) . .
O29S S10S C10S 110.3(6) . .
O30S S10S C10S 109.0(6) . .
O28S S10S C10S 107.2(6) . .
F28S C10S F29S 109.7(8) . .
F28S C10S F30S 110.3(8) . .
F29S C10S F30S 109.2(8) . .
F28S C10S S10S 109.1(7) . .
F29S C10S S10S 108.9(7) . .
F30S C10S S10S 109.6(7) . .
O31S S11S O32S 112.0(5) . .
O31S S11S O33S 113.0(4) . .
O32S S11S O33S 106.7(5) . .
O31S S11S C11S 110.5(5) . .
O32S S11S C11S 108.2(4) . .
O33S S11S C11S 106.0(5) . .
F31S C11S F33S 114.7(8) . .
F31S C11S F32S 111.6(7) . .
F33S C11S F32S 111.1(8) . .
F31S C11S S11S 105.6(6) . .
F33S C11S S11S 107.9(7) . .
F32S C11S S11S 105.2(6) . .
O34S S12S O36S 110.0(6) . .
O34S S12S O35S 109.3(6) . .
O36S S12S O35S 107.3(6) . .
O34S S12S C12S 111.6(6) . .
O36S S12S C12S 109.2(6) . .
O35S S12S C12S 109.5(6) . .
F34S C12S F36S 107.0(7) . .
F34S C12S F35S 107.0(7) . .
F36S C12S F35S 105.5(7) . .
F34S C12S S12S 114.6(7) . .
F36S C12S S12S 111.3(7) . .
F35S C12S S12S 110.9(6) . .
F38S S13S F37S 117.5(4) . .
F38S S13S F39S 109.3(4) . .
F37S S13S F39S 107.7(4) . .
F38S S13S C13S 114.0(4) . 2_666
F37S S13S C13S 105.1(3) . 2_666
F39S S13S C13S 101.8(4) . 2_666
F38S S13S S13S 114.0(4) . 2_666
F37S S13S S13S 105.1(3) . 2_666
F39S S13S S13S 101.8(4) . 2_666
C13S S13S S13S 0.0 2_666 2_666
CL1 C1E CL2 111.2(6) . .
CL3 C2E CL4 117.5(9) . .
CL6 C3E CL5 109.4(6) . .
CL8 C4E CL7 111.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
PD1 N13 2.114(4) .
PD1 N9 2.109(4) .
PD1 P7 2.2610(15) .
PD1 P8 2.2663(16) .
PD2 N5 2.109(4) .
PD2 N8 2.116(4) .
PD2 P2 2.2702(14) .
PD2 P1 2.2776(15) .
PD3 N20 2.075(4) .
PD3 N11 2.100(5) .
PD3 P10 2.2641(15) .
PD3 P9 2.288(2) .
PD4 N4 2.095(4) .
PD4 N22 2.135(4) .
PD4 P6 2.2558(19) .
PD4 P5 2.2743(18) .
PD5 N12 2.126(6) .
PD5 N1 2.118(5) .
PD5 P4 2.2646(17) .
PD5 P3 2.2759(17) .
PD6 N21 2.100(5) .
PD6 N10 2.114(6) .
PD6 P12 2.244(3) .
PD6 P11 2.2603(17) .
P1 C167 1.806(6) .
P1 C169 1.816(6) .
P1 C270 1.819(6) .
P2 C97 1.814(5) .
P2 C272 1.813(6) .
P2 C170 1.811(6) .
P3 C183 1.826(7) .
P3 C176 1.815(6) .
P3 C264 1.833(5) .
P4 C266 1.816(6) .
P4 C188 1.820(6) .
P4 C194 1.846(6) .
P5 C212 1.785(10) .
P5 C200 1.809(7) .
P5 C267 1.860(9) .
P6 C206 1.789(10) .
P6 C1D 1.773(8) .
P6 C269 1.848(8) .
P7 C217 1.814(6) .
P7 C235 1.813(6) .
P7 C243 1.830(5) .
P8 C223 1.811(6) .
P8 C229 1.827(6) .
P8 C241 1.828(5) .
P9 C1EA 1.78(2) .
P9 C1A 1.769(6) .
P9 C245 1.815(7) .
P9 C1EB 1.93(2) .
P10 C294 1.802(8) .
P10 C244 1.849(8) .
P10 C258 1.834(7) .
P11 C252 1.817(7) .
P11 C274 1.827(9) .
P11 C279 1.831(11) .
P12 C299 1.708(13) .
P12 C1CA 1.772(14) .
P12 C1BB 1.854(8) .
P12 C1BA 1.854(8) .
P12 C1CB 2.08(2) .
B1 F8 1.371(18) .
B1 F7 1.375(14) .
B1 N17 1.497(9) .
B1 N16 1.537(12) .
B2 F3 1.385(8) .
B2 F4 1.385(9) .
B2 N7 1.538(7) .
B2 N6 1.563(8) .
B3 F1 1.277(14) .
B3 F2 1.536(16) .
B3 N3 1.535(11) .
B3 N2 1.546(10) .
B4 F5 1.319(9) .
B4 F6 1.405(9) .
B4 N19 1.549(9) .
B4 N18 1.559(9) .
B5 F12 1.23(2) .
B5 F11 1.398(19) .
B5 N15 1.80(2) .
B5 N14 1.83(2) .
B6 F9 1.27(2) .
B6 F10 1.44(2) .
B6 N24 1.517(17) .
B6 N23 1.543(16) .
N1 C24 1.331(7) .
N1 C25 1.350(7) .
N2 C19 1.341(8) .
N2 C7 1.377(6) .
N3 C21 1.348(7) .
N3 C22 1.321(6) .
N4 C47 1.315(8) .
N4 C48 1.400(7) .
N5 C29 1.319(6) .
N5 C30 1.317(7) .
N6 C35 1.365(6) .
N6 C38 1.374(6) .
N7 C44 1.344(6) .
N7 C41 1.383(7) .
N8 C157 1.350(7) .
N8 C156 1.356(7) .
N9 C125 1.301(6) .
N9 C129 1.351(6) .
N10 C78 1.316(9) .
N10 C82 1.427(10) .
N11 C59 1.331(7) .
N11 C58 1.341(7) .
N12 C152 1.317(7) .
N12 C149 1.355(9) .
N13 C102 1.335(7) .
N13 C100 1.347(7) .
N14 C106 1.375(8) .
N14 C107 1.357(7) .
N15 C111 1.332(6) .
N15 C108 1.455(7) .
N16 C138 1.366(6) .
N16 C137 1.364(9) .
N17 C134 1.347(6) .
N17 C135 1.414(7) .
N18 C74 1.343(7) .
N18 C71 1.406(5) .
N19 C285 1.341(7) .
N19 C65 1.414(5) .
N20 C123 1.321(7) .
N20 C124 1.359(6) .
N21 C145 1.268(19) .
N21 C284 1.384(16) .
N22 C11 1.309(8) .
N22 C10 1.324(8) .
N23 C162 1.375(9) .
N23 C160 1.387(9) .
N24 C164 1.314(9) .
N24 C273 1.385(10) .
C1 C305 1.359(13) .
C1 C3 1.402(11) .
C2 C4 1.407(10) .
C2 C305 1.385(13) .
C3 C5 1.403(12) .
C4 C5 1.346(12) .
C5 C6 1.502(9) .
C6 C7 1.382(8) .
C6 C21 1.428(8) .
C7 C16 1.410(8) .
C8 C15 1.384(9) .
C8 C21 1.394(9) .
C8 C9 1.473(9) .
C10 C14 1.382(9) .
C11 C12 1.381(9) .
C12 C13 1.422(12) .
C13 C14 1.389(11) .
C13 C15 1.458(9) .
C15 C22 1.442(10) .
C16 C18 1.382(10) .
C16 C17 1.507(9) .
C18 C19 1.387(10) .
C18 C27 1.519(9) .
C19 C20 1.515(13) .
C22 C23 1.493(11) .
C24 C28 1.454(11) .
C25 C26 1.365(8) .
C26 C27 1.345(11) .
C27 C28 1.322(13) .
C29 C33 1.392(8) .
C30 C31 1.403(8) .
C31 C32 1.410(11) .
C32 C33 1.373(9) .
C32 C34 1.478(7) .
C34 C36 1.436(9) .
C34 C35 1.369(9) .
C35 C51 1.504(11) .
C36 C38 1.458(9) .
C36 C40 1.427(10) .
C37 C56 1.390(13) .
C37 C54 1.419(12) .
C37 C39 1.501(10) .
C38 C39 1.395(7) .
C39 C41 1.438(9) .
C41 C42 1.418(7) .
C42 C43 1.367(9) .
C42 C46 1.492(9) .
C43 C44 1.429(8) .
C43 C45 1.504(8) .
C44 C52 1.444(10) .
C45 C50 1.361(10) .
C45 C49 1.402(10) .
C47 C50 1.412(9) .
C48 C49 1.362(9) .
C53 C304 1.315(18) .
C53 C54 1.421(14) .
C55 C304 1.278(19) .
C55 C56 1.401(14) .
C57 C58 1.351(9) .
C57 C61 1.421(9) .
C59 C60 1.372(10) .
C60 C61 1.371(10) .
C61 C62 1.489(9) .
C62 C64 1.399(8) .
C62 C285 1.426(9) .
C63 C64 1.494(8) .
C64 C65 1.425(9) .
C65 C70 1.383(8) .
C66 C75 1.347(9) .
C66 C69 1.426(9) .
C67 C68 1.391(8) .
C67 C303 1.401(10) .
C68 C69 1.350(9) .
C69 C70 1.500(7) .
C70 C71 1.397(8) .
C71 C72 1.420(9) .
C72 C73 1.406(9) .
C72 C76 1.473(9) .
C73 C74 1.412(10) .
C73 C81 1.480(10) .
C74 C77 1.468(9) .
C75 C303 1.342(11) .
C78 C79 1.309(11) .
C79 C81 1.449(11) .
C80 C81 1.368(11) .
C80 C82 1.367(11) .
C83 C168 1.384(9) .
C83 C86 1.382(12) .
C84 C167 1.378(10) .
C84 C85 1.366(9) .
C85 C86 1.384(11) .
C87 C169 1.376(8) .
C87 C88 1.405(11) .
C88 C89 1.363(13) .
C89 C90 1.360(13) .
C90 C91 1.402(9) .
C91 C169 1.372(10) .
C92 C96 1.360(10) .
C92 C97 1.403(10) .
C93 C95 1.372(14) .
C93 C96 1.429(14) .
C94 C97 1.373(9) .
C94 C95 1.383(9) .
C98 C102 1.363(8) .
C98 C101 1.363(11) .
C99 C101 1.439(11) .
C99 C100 1.377(8) .
C101 C103 1.471(8) .
C103 C104 1.378(11) .
C103 C107 1.429(10) .
C104 C106 1.424(9) .
C104 C105 1.471(10) .
C106 C113 1.448(10) .
C107 C287 1.475(13) .
C108 C109 1.415(9) .
C108 C113 1.397(8) .
C109 C112 1.409(10) .
C109 C110 1.476(11) .
C111 C112 1.408(11) .
C111 C119 1.478(12) .
C112 C121 1.461(8) .
C113 C117 1.463(11) .
C114 C302 1.372(16) .
C114 C116 1.416(15) .
C115 C118 1.354(12) .
C115 C302 1.419(15) .
C116 C117 1.297(14) .
C117 C118 1.440(12) .
C120 C124 1.348(9) .
C120 C121 1.405(10) .
C121 C122 1.387(10) .
C122 C123 1.388(8) .
C125 C126 1.410(8) .
C126 C127 1.386(10) .
C127 C128 1.385(10) .
C127 C130 1.465(8) .
C128 C129 1.376(8) .
C130 C134 1.403(9) .
C130 C131 1.402(10) .
C131 C135 1.434(9) .
C131 C132 1.487(10) .
C133 C134 1.455(11) .
C135 C136 1.423(11) .
C136 C137 1.406(11) .
C136 C147 1.498(14) .
C137 C283 1.421(11) .
C138 C140 1.420(12) .
C138 C139 1.500(12) .
C140 C283 1.355(12) .
C140 C141 1.495(11) .
C141 C143 1.468(17) .
C141 C142 1.34(2) .
C142 C284 1.432(11) .
C143 C145 1.424(13) .
C146 C283 1.585(14) .
C147 C282 1.37(2) .
C147 C288 1.44(2) .
C148 C152 1.384(10) .
C148 C151 1.345(13) .
C149 C150 1.451(14) .
C150 C151 1.443(15) .
C151 C165 1.457(13) .
C153 C154 1.344(11) .
C153 C158 1.464(10) .
C153 C155 1.444(12) .
C154 C156 1.391(9) .
C155 C157 1.414(9) .
C158 C161 1.387(11) .
C158 C162 1.425(15) .
C159 C160 1.324(11) .
C159 C164 1.441(12) .
C159 C275 1.531(14) .
C160 C161 1.430(10) .
C161 C278 1.504(13) .
C162 C289 1.501(16) .
C163 C165 1.342(12) .
C163 C164 1.409(10) .
C163 C166 1.541(12) .
C165 C273 1.439(15) .
C167 C168 1.412(8) .
C170 C173 1.388(9) .
C170 C171 1.418(9) .
C171 C172 1.345(10) .
C172 C175 1.349(13) .
C173 C174 1.350(11) .
C174 C175 1.396(14) .
C176 C177 1.383(10) .
C176 C181 1.403(10) .
C177 C178 1.404(10) .
C178 C179 1.342(11) .
C179 C180 1.399(11) .
C180 C181 1.377(10) .
C182 C185 1.390(10) .
C182 C183 1.389(10) .
C183 C184 1.382(9) .
C184 C187 1.395(12) .
C185 C186 1.348(12) .
C186 C187 1.416(14) .
C188 C189 1.394(10) .
C188 C190 1.399(9) .
C189 C193 1.387(11) .
C190 C191 1.377(10) .
C191 C192 1.383(12) .
C192 C193 1.463(12) .
C194 C199 1.361(10) .
C194 C195 1.360(10) .
C195 C196 1.379(11) .
C196 C197 1.367(14) .
C197 C198 1.399(13) .
C198 C199 1.351(10) .
C200 C204 1.364(11) .
C200 C201 1.396(11) .
C201 C202 1.356(11) .
C202 C203 1.436(11) .
C203 C205 1.403(12) .
C204 C205 1.406(12) .
C206 C208 1.406(17) .
C206 C207 1.353(15) .
C207 C211 1.428(19) .
C208 C210 1.491(18) .
C209 C210 1.26(2) .
C209 C211 1.32(3) .
C212 C214 1.390(14) .
C212 C215 1.389(10) .
C213 C216 1.46(2) .
C213 C214 1.435(14) .
C215 C293 1.313(17) .
C216 C293 1.31(2) .
C217 C222 1.393(10) .
C217 C218 1.401(9) .
C218 C219 1.379(9) .
C219 C220 1.353(11) .
C220 C221 1.388(13) .
C221 C222 1.361(11) .
C223 C226 1.404(8) .
C223 C227 1.399(9) .
C224 C228 1.404(10) .
C224 C225 1.352(11) .
C225 C226 1.429(9) .
C227 C228 1.354(9) .
C229 C230 1.357(8) .
C229 C234 1.393(8) .
C230 C231 1.422(10) .
C231 C232 1.363(12) .
C232 C233 1.398(11) .
C233 C234 1.351(10) .
C235 C236 1.379(9) .
C235 C240 1.395(8) .
C236 C237 1.401(11) .
C237 C239 1.384(14) .
C238 C240 1.375(11) .
C238 C239 1.389(14) .
C241 C242 1.536(8) .
C242 C243 1.541(7) .
C244 C246 1.529(12) .
C245 C246 1.526(11) .
C247 C252 1.341(11) .
C247 C249 1.426(12) .
C248 C252 1.403(10) .
C248 C251 1.412(10) .
C249 C250 1.391(11) .
C250 C251 1.347(11) .
C253 C255 1.389(11) .
C253 C258 1.362(11) .
C254 C257 1.369(12) .
C254 C258 1.388(9) .
C255 C256 1.404(11) .
C256 C257 1.354(13) .
C259 C294 1.367(11) .
C259 C262 1.399(12) .
C260 C261 1.375(14) .
C260 C294 1.423(14) .
C261 C263 1.463(15) .
C262 C263 1.292(15) .
C264 C265 1.508(8) .
C265 C266 1.499(8) .
C267 C268 1.574(13) .
C268 C269 1.518(14) .
C270 C271 1.520(8) .
C271 C272 1.532(7) .
C273 C301 1.536(17) .
C274 C300 1.564(14) .
C275 C276 1.270(14) .
C275 C277 1.340(13) .
C276 C292 1.391(19) .
C277 C291 1.483(16) .
C279 C281 1.360(12) .
C279 C280 1.369(14) .
C280 C296 1.43(2) .
C281 C298 1.432(16) .
C282 C295 1.38(2) .
C285 C286 1.510(9) .
C288 C290 1.38(2) .
C290 C307 1.44(2) .
C291 C306 1.25(2) .
C292 C306 1.43(3) .
C295 C307 1.20(2) .
C296 C297 1.37(2) .
C297 C298 1.446(17) .
C299 C300 1.568(13) .
C1A C2A 1.417(7) .
C1A C6A 1.414(7) .
C2A C3A 1.405(7) .
C3A C4A 1.415(8) .
C4A C5A 1.414(8) .
C5A C6A 1.405(7) .
C1BAa C2BA 1.417(8) .
C1BAa C6BA 1.424(8) .
C2BAa C3BA 1.397(8) .
C3BAa C4BA 1.417(8) .
C4BAa C5BA 1.408(8) .
C5BAa C6BA 1.421(8) .
C1BBb C2BB 1.417(8) .
C1BBb C6BB 1.424(8) .
C2BBb C3BB 1.397(8) .
C3BBb C4BB 1.417(8) .
C4BBb C5BB 1.408(8) .
C5BBb C6BB 1.421(8) .
C1CAa C2CA 1.413(8) .
C1CAa C6CA 1.415(8) .
C2CAa C3CA 1.419(8) .
C3CAa C4CA 1.410(8) .
C4CAa C5CA 1.412(8) .
C5CAa C6CA 1.409(8) .
C1CBb C2CB 1.430(18) .
C1CBb C6CB 1.424(18) .
C2CBb C3CB 1.402(17) .
C3CBb C4CB 1.406(19) .
C4CBb C5CB 1.402(18) .
C5CBb C6CB 1.410(17) .
C1EAa C3EA 1.325(18) .
C1EAa C2EA 1.425(18) .
C2EAa C4EA 1.379(18) .
C3EAa C5EA 1.398(18) .
C4EAa C6EA 1.43(3) .
C5EAa C6EA 1.31(3) .
C1EBb C2EB 1.418(18) .
C1EBb C3EB 1.339(18) .
C2EBb C4EB 1.360(19) .
C3EBb C5EB 1.409(18) .
C4EBb C6EB 1.44(3) .
C5EBb C6EB 1.33(3) .
C1D C2D 1.410(7) .
C1D C6D 1.413(7) .
C2D C3D 1.405(8) .
C3D C4D 1.417(8) .
C4D C5D 1.411(8) .
C5D C6D 1.412(8) .
S1S O2S 1.427(5) .
S1S O1S 1.430(4) .
S1S O3S 1.443(5) .
S1S C1S 1.841(9) .
F1S C1S 1.334(10) .
F2S C1S 1.284(10) .
F3S C1S 1.325(11) .
S2S O5S 1.425(5) .
S2S O6S 1.447(5) .
S2S O4S 1.448(5) .
S2S C2S 1.805(8) .
F4S C2S 1.331(11) .
F5S C2S 1.343(9) .
F6S C2S 1.328(9) .
S3S O9S 1.404(7) .
S3S O8S 1.436(6) .
S3S O7S 1.507(8) .
S3S C3S 1.642(13) .
F7S C3S 1.474(8) .
F8S C3S 1.506(10) .
F9S C3S 1.476(9) .
S4S O10S 1.264(12) .
S4S O12S 1.387(10) .
S4S O11S 1.655(14) .
S4S C4S 1.69(2) .
F10S C4S 1.37(3) .
F11S C4S 1.55(5) .
F12S C4S 1.16(4) .
S5S O14S 1.423(5) .
S5S O13S 1.450(5) .
S5S O15S 1.447(4) .
S5S C5S 1.823(8) .
F13S C5S 1.303(12) .
F14S C5S 1.308(11) .
F15S C5S 1.325(12) .
S6S O18S 1.438(6) .
S6S O17S 1.434(6) .
S6S O16S 1.434(6) .
S6S C6S 1.756(11) .
F16S C6S 1.391(11) .
F17S C6S 1.300(9) .
F18S C6S 1.359(10) .
S7S O19S 1.899(7) .
S7S O21S 1.833(7) .
S7S O20S 1.866(7) .
S7S C7S 1.967(7) .
S7S F19S 2.705(8) .
F19S C7S 1.468(8) .
F20S C7S 1.444(8) .
F21S C7S 1.438(8) .
S8SAa O23A 1.448(11) .
S8SAa O22A 1.437(7) .
S8SAa O24A 1.479(11) .
S8SAa C8SA 1.804(14) .
F22Aa C8SA 1.34(2) .
F23Aa C8SA 1.288(16) .
F24Aa C8SA 1.281(14) .
S8SBb O22B 1.431(18) .
S8SBb O23B 1.458(19) .
S8SBb O24B 1.48(2) .
S8SBb C8SB 1.80(2) .
F22Bb C8SB 1.34(3) .
F23Bb C8SB 1.28(2) .
F24Bb C8SB 1.28(2) .
S9S O27S 1.835(7) .
S9S O26S 1.833(7) .
S9S O25S 1.955(7) .
S9S C9S 1.953(7) .
F25S C9S 1.452(8) .
F26S C9S 1.497(8) .
F27S C9S 1.474(8) .
S10S O29S 1.864(8) .
S10S O30S 1.886(8) .
S10S O28S 1.919(8) .
S10S C10S 1.941(8) .
F28S C10S 1.483(9) .
F29S C10S 1.492(9) .
F30S C10S 1.480(9) .
S11S O31S 1.804(7) .
S11S O32S 1.890(7) .
S11S O33S 1.910(7) .
S11S C11S 1.953(7) .
F31S C11S 1.461(8) .
F32S C11S 1.490(9) .
F33S C11S 1.462(8) .
S12S O34S 1.875(8) .
S12S O36S 1.908(9) .
S12S O35S 1.928(8) .
S12S C12S 1.909(8) .
F36S C12S 1.493(9) .
F35S C12S 1.497(9) .
F34S C12S 1.485(9) .
S13S F38S 1.276(5) .
S13S F37S 1.378(5) .
S13S F39S 1.437(7) .
S13S C13S 1.895(6) 2_666
S13S S13S 1.895(6) 2_666
CL1 C1E 1.769(13) .
CL2 C1E 1.779(12) .
CL3 C2E 1.713(18) .
CL4 C2E 1.659(17) .
CL5 C3E 1.766(15) .
CL6 C3E 1.762(16) .
CL7 C4E 1.788(19) .
CL8 C4E 1.786(17) .
