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#$Date: 2025-03-04 21:25:16 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573623.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_1573623
loop_
_publ_author_name
'Wang, Yan-Bo'
'Tsai, Chia-Lin'
'Xue, Yung-Jing'
'Jiang, Bing-Huang'
'Lu, Han-Cheng'
'Hong, Jun-Cheng'
'Huang, Yu-Chi'
'Huang, Kuo-Hsiu'
'Chien, Su-Ying'
'Chen, Chih-Ping'
'Cheng, Yen-Ju'
_publ_section_title
;
 Fluorinated and methylated ortho-benzodipyrrole-based acceptors
 suppressing charge recombination and minimizing energy loss in organic
 photovoltaics.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3259
_journal_page_last               3274
_journal_paper_doi               10.1039/d4sc07146h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C100 H124 F4 N6 O2 S4'
_chemical_formula_weight         1646.28
_chemical_name_systematic        CMB
_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-2019/1
_audit_update_record
;
2024-10-17 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                91.9510(10)
_cell_angle_beta                 91.3666(8)
_cell_angle_gamma                103.5864(10)
_cell_formula_units_Z            6
_cell_length_a                   21.2230(4)
_cell_length_b                   21.3687(5)
_cell_length_c                   32.1128(6)
_cell_measurement_reflns_used    23240
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      3.44
_cell_volume                     14140.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            99898
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_min         2.143
_exptl_absorpt_coefficient_mu    1.383
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.8377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_description       lath
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.263
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       0.0018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.675
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2822
_refine_ls_number_reflns         53485
_refine_ls_number_restraints     1446
_refine_ls_restrained_S_all      1.792
_refine_ls_R_factor_all          0.2203
_refine_ls_R_factor_gt           0.1717
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_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          0.4293
_refine_ls_wR_factor_ref         0.4806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                28249
_reflns_number_total             53485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07146h2.cif
_cod_data_source_block           ic22487_sq
_cod_depositor_comments
'Adding full bibliography for 1573622--1573623.cif.'
_cod_database_code               1573623
_shelx_shelxl_version_number     2019/1
_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   0.583
_shelx_estimated_absorpt_t_max   0.949
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
S1A S 0.85561(8) 0.45481(8) 0.88684(5) 0.0941(4) Uani 1 1 d . . . . .
S2A S 0.81519(7) 0.25963(8) 0.84816(4) 0.0869(4) Uani 1 1 d . . . . .
S3A S 0.72804(8) 0.42282(9) 1.13701(5) 0.0958(4) Uani 1 1 d . . . . .
S4A S 0.63711(7) 0.22597(9) 1.13697(5) 0.0905(4) Uani 1 1 d . . . . .
F1A F 0.7914(2) -0.0611(2) 0.70790(14) 0.1139(12) Uani 1 1 d . . . . .
F2A F 0.8420(2) -0.0118(2) 0.63860(13) 0.1176(12) Uani 1 1 d . . . . .
F3A F 0.5137(3) -0.1275(3) 1.2209(2) 0.164(2) Uani 1 1 d . . . . .
F4A F 0.4868(2) -0.1009(3) 1.2970(2) 0.172(2) Uani 1 1 d . . . . .
O1A O 0.8114(2) 0.1489(2) 0.80406(13) 0.1001(12) Uani 1 1 d . . . . .
O2A O 0.5971(2) 0.1065(3) 1.16350(16) 0.1130(14) Uani 1 1 d . . . . .
N1A N 0.7657(2) 0.3117(2) 0.94921(15) 0.0853(12) Uani 1 1 d . . . . .
N2A N 0.7026(2) 0.3021(2) 1.04262(15) 0.0849(12) Uani 1 1 d . . . . .
N3A N 0.9665(4) 0.3687(4) 0.6952(2) 0.145(3) Uani 1 1 d . . . . .
N4A N 0.9547(4) 0.2097(4) 0.6103(2) 0.150(3) Uani 1 1 d . U . . .
N5A N 0.5778(6) 0.2883(7) 1.3161(3) 0.179(4) Uani 1 1 d . . . . .
N6A N 0.5178(5) 0.1046(5) 1.3738(3) 0.173(4) Uani 1 1 d . . . . .
C3A' C 0.8417(4) 0.5396(3) 0.9764(2) 0.1042(19) Uani 1 1 d . . . . .
H3A1 H 0.851400 0.531835 0.947245 0.156 Uiso 1 1 calc R U . . .
H3A2 H 0.813079 0.569558 0.977718 0.156 Uiso 1 1 calc R U . . .
H3A3 H 0.882101 0.558348 0.992261 0.156 Uiso 1 1 calc R U . . .
C4A' C 0.7974(4) 0.5274(4) 1.0655(2) 0.108(2) Uani 1 1 d . . . . .
H4A1 H 0.779324 0.511451 1.091985 0.162 Uiso 1 1 calc R U . . .
H4A2 H 0.843589 0.547878 1.069758 0.162 Uiso 1 1 calc R U . . .
H4A3 H 0.774526 0.558968 1.055202 0.162 Uiso 1 1 calc R U . . .
C1A C 0.7649(3) 0.3572(3) 0.98109(18) 0.0848(14) Uani 1 1 d . . . . .
C2A C 0.7982(3) 0.4201(3) 0.96826(18) 0.0848(14) Uani 1 1 d . . . . .
C3A C 0.8088(3) 0.4775(3) 0.9945(2) 0.0902(16) Uani 1 1 d . . . . .
C4A C 0.7892(3) 0.4724(3) 1.0343(2) 0.0910(16) Uani 1 1 d . . . . .
C5A C 0.7556(3) 0.4102(3) 1.04771(19) 0.0903(16) Uani 1 1 d . . . . .
C6A C 0.7388(3) 0.3526(3) 1.02071(18) 0.0846(14) Uani 1 1 d . . . . .
C7A C 0.8174(3) 0.4109(3) 0.92713(19) 0.0896(16) Uani 1 1 d . . . . .
C8A C 0.7980(3) 0.3443(3) 0.91674(17) 0.0832(14) Uani 1 1 d . . . . .
C9A C 0.8172(3) 0.3280(3) 0.87683(18) 0.0869(15) Uani 1 1 d . . . . .
C10A C 0.8491(3) 0.3834(3) 0.85776(19) 0.0856(15) Uani 1 1 d . . . . .
C11A C 0.8687(3) 0.3712(3) 0.81744(18) 0.0876(15) Uani 1 1 d D . . . .
C12A C 0.8547(3) 0.3043(3) 0.80789(17) 0.0856(15) Uani 1 1 d . . . . .
C13A C 0.8709(3) 0.2793(3) 0.76931(18) 0.0888(15) Uani 1 1 d . . . . .
H13A H 0.892232 0.312409 0.751996 0.107 Uiso 1 1 calc R U . . .
C14A C 0.8638(3) 0.2202(3) 0.75094(18) 0.0891(16) Uani 1 1 d . . . . .
C15A C 0.8328(3) 0.1582(3) 0.76871(19) 0.0876(15) Uani 1 1 d . . . . .
C16A C 0.8317(3) 0.1074(3) 0.73738(18) 0.0858(15) Uani 1 1 d . . . . .
C17A C 0.8076(3) 0.0403(3) 0.74128(19) 0.0887(16) Uani 1 1 d . . . . .
H17A H 0.788974 0.022725 0.766179 0.106 Uiso 1 1 calc R U . . .
C18A C 0.8127(3) 0.0025(3) 0.7069(2) 0.0909(16) Uani 1 1 d . . . . .
C19A C 0.8391(3) 0.0299(4) 0.6702(2) 0.0952(18) Uani 1 1 d . . . . .
C20A C 0.8622(3) 0.0923(3) 0.66658(18) 0.0903(16) Uani 1 1 d . . . . .
H20A H 0.880245 0.108873 0.641282 0.108 Uiso 1 1 calc R U . . .
C21A C 0.8594(3) 0.1338(3) 0.70131(18) 0.0872(15) Uani 1 1 d . . . . .
C22A C 0.8835(3) 0.2049(3) 0.70873(18) 0.0887(16) Uani 1 1 d . . . . .
C23A C 0.9191(3) 0.2448(4) 0.68150(19) 0.0967(17) Uani 1 1 d . . . . .
C24A C 0.9460(4) 0.3135(5) 0.6894(2) 0.113(2) Uani 1 1 d . . . . .
C25A C 0.9386(4) 0.2267(4) 0.6418(2) 0.117(2) Uani 1 1 d . . . . .
C26A C 0.7300(3) 0.3909(3) 1.08716(18) 0.0839(14) Uani 1 1 d . . . . .
C27A C 0.6982(3) 0.3261(3) 1.08273(18) 0.0864(15) Uani 1 1 d . . . . .
C28A C 0.6735(3) 0.2999(3) 1.12022(18) 0.0854(15) Uani 1 1 d . . . . .
C29A C 0.6868(3) 0.3480(4) 1.15235(19) 0.0952(18) Uani 1 1 d . . . . .
C30A C 0.6663(3) 0.3234(4) 1.19200(19) 0.0964(18) Uani 1 1 d . . . . .
C31A C 0.6378(3) 0.2580(4) 1.18827(18) 0.0921(17) Uani 1 1 d . . . . .
C32A C 0.6135(3) 0.2211(4) 1.2230(2) 0.101(2) Uani 1 1 d . . . . .
H32A H 0.616532 0.247575 1.247690 0.121 Uiso 1 1 calc R U . . .
C33A C 0.5875(3) 0.1589(4) 1.2302(2) 0.0960(18) Uani 1 1 d . . . . .
C34A C 0.5838(3) 0.1059(4) 1.2001(2) 0.101(2) Uani 1 1 d . . . . .
C35A C 0.5595(3) 0.0438(5) 1.2224(3) 0.108(2) Uani 1 1 d . . . . .
C36A C 0.5491(3) -0.0175(5) 1.2057(3) 0.119(3) Uani 1 1 d . . . . .
H36A H 0.557193 -0.026882 1.177439 0.143 Uiso 1 1 calc R U . . .
C37A C 0.5255(4) -0.0652(5) 1.2338(4) 0.138(3) Uani 1 1 d . . . . .
C38A C 0.5117(4) -0.0519(6) 1.2728(4) 0.140(4) Uani 1 1 d . . . . .
C39A C 0.5214(3) 0.0095(5) 1.2881(3) 0.122(3) Uani 1 1 d . U . . .
H39A H 0.510225 0.017420 1.315964 0.147 Uiso 1 1 calc R U . . .
C40A C 0.5476(3) 0.0613(5) 1.2638(3) 0.115(3) Uani 1 1 d . . . . .
C41A C 0.5641(3) 0.1308(4) 1.2695(2) 0.104(2) Uani 1 1 d . . . . .
C42A C 0.5558(4) 0.1610(6) 1.3056(3) 0.124(3) Uani 1 1 d . . . . .
C43A C 0.5682(5) 0.2305(9) 1.3126(3) 0.143(4) Uani 1 1 d . . . . .
C44A C 0.5336(4) 0.1337(5) 1.3443(3) 0.142(3) Uani 1 1 d . . . . .
C45A C 0.7498(3) 0.2429(3) 0.94799(17) 0.0926(16) Uani 1 1 d D . . . .
H45A H 0.737349 0.227953 0.918777 0.111 Uiso 1 1 calc R U . . .
H45B H 0.710763 0.228723 0.964657 0.111 Uiso 1 1 calc DR U . . .
C46A C 0.7998(5) 0.2075(3) 0.9630(3) 0.158(3) Uani 1 1 d D U . . .
H46A H 0.830073 0.214630 0.939274 0.190 Uiso 1 1 calc R U . . .
C47A C 0.8433(5) 0.2382(6) 0.9968(4) 0.224(6) Uani 1 1 d D . . . .
H47A H 0.817010 0.239877 1.021682 0.269 Uiso 1 1 calc R U . . .
H47B H 0.861752 0.283291 0.989417 0.269 Uiso 1 1 calc R U . . .
C48A C 0.8986(4) 0.2097(5) 1.0093(3) 0.156(3) Uani 1 1 d D . . . .
H48A H 0.892176 0.166153 0.995944 0.187 Uiso 1 1 calc R U . . .
H48B H 0.899304 0.205386 1.039870 0.187 Uiso 1 1 calc R U . . .
C49A C 0.9626(4) 0.2510(6) 0.9967(4) 0.191(5) Uani 1 1 d D . . . .
H49A H 0.962980 0.297045 1.001738 0.229 Uiso 1 1 calc R U . . .
H49B H 0.968244 0.243641 0.966541 0.229 Uiso 1 1 calc R U . . .
C50A C 1.0185(5) 0.2345(11) 1.0218(7) 0.326(13) Uani 1 1 d D . . . .
H50A H 1.016607 0.187824 1.018675 0.391 Uiso 1 1 calc R U . . .
H50B H 1.015891 0.245896 1.051698 0.391 Uiso 1 1 calc R U . . .
C51A C 1.0822(6) 0.2741(13) 1.0042(7) 0.350 Uiso 1 1 d D U . . .
H51A H 1.086099 0.260335 0.974818 0.420 Uiso 1 1 calc R U . . .
H51B H 1.082268 0.320475 1.005202 0.420 Uiso 1 1 calc R U . . .
C52A C 1.1390(6) 0.2631(11) 1.0305(7) 0.350 Uiso 1 1 d D U . . .
H52A H 1.179813 0.287909 1.019776 0.525 Uiso 1 1 calc R U . . .
H52B H 1.135023 0.277091 1.059525 0.525 Uiso 1 1 calc R U . . .
H52C H 1.138842 0.217146 1.029239 0.525 Uiso 1 1 calc R U . . .
C53A C 0.7757(4) 0.1352(3) 0.9590(3) 0.155(3) Uani 1 1 d D . . . .
H53A H 0.732306 0.122876 0.971180 0.186 Uiso 1 1 calc R U . . .
H53B H 0.805315 0.115154 0.975318 0.186 Uiso 1 1 calc R U . . .
C54A C 0.7711(4) 0.1090(3) 0.9145(2) 0.121(2) Uani 1 1 d D . . . .
H54A H 0.812667 0.126011 0.900900 0.146 Uiso 1 1 calc R U . . .
H54B H 0.736620 0.123550 0.899021 0.146 Uiso 1 1 calc R U . . .
C55A C 0.7559(4) 0.0353(3) 0.9126(2) 0.123(2) Uani 1 1 d D . . . .
H55A H 0.787709 0.020811 0.930723 0.148 Uiso 1 1 calc R U . . .
H55B H 0.712257 0.018361 0.923637 0.148 Uiso 1 1 calc R U . . .
C56A C 0.7579(4) 0.0075(3) 0.8686(2) 0.122(2) Uani 1 1 d D . . . .
H56A H 0.800577 0.026598 0.856876 0.147 Uiso 1 1 calc R U . . .
H56B H 0.724065 0.019435 0.850927 0.147 Uiso 1 1 calc R U . . .
C57A C 0.7471(4) -0.0659(3) 0.8675(2) 0.124(2) Uani 1 1 d D . . . .
H57A H 0.703726 -0.085176 0.878096 0.149 Uiso 1 1 calc R U . . .
H57B H 0.779970 -0.077993 0.885981 0.149 Uiso 1 1 calc R U . . .
C58A C 0.7521(4) -0.0926(3) 0.8229(3) 0.128(2) Uani 1 1 d D . . . .
H58A H 0.718573 -0.081356 0.804553 0.153 Uiso 1 1 calc R U . . .
H58B H 0.795134 -0.072569 0.812068 0.153 Uiso 1 1 calc R U . . .
C59A C 0.7428(6) -0.1655(4) 0.8223(3) 0.164(4) Uani 1 1 d D . . . .
H59A H 0.699382 -0.185647 0.832527 0.197 Uiso 1 1 calc R U . . .
H59B H 0.775775 -0.176844 0.840988 0.197 Uiso 1 1 calc R U . . .
C60A C 0.7491(6) -0.1917(5) 0.7776(4) 0.185(5) Uani 1 1 d D . . . .
H60A H 0.743063 -0.238588 0.777624 0.278 Uiso 1 1 calc R U . . .
H60B H 0.716070 -0.180943 0.759187 0.278 Uiso 1 1 calc R U . . .
H60C H 0.792330 -0.172156 0.767633 0.278 Uiso 1 1 calc R U . . .
C61A C 0.8991(3) 0.4248(3) 0.7890(2) 0.1050(19) Uani 1 1 d D . . . .
H61A H 0.929074 0.459493 0.805800 0.126 Uiso 1 1 calc R U . . .
H61B H 0.924852 0.407627 0.768071 0.126 Uiso 1 1 calc R U . . .
C62A C 0.8495(5) 0.4524(5) 0.7671(3) 0.170(4) Uani 1 1 d D . . . .
H62A H 0.825524 0.471001 0.788374 0.204 Uiso 1 1 calc R U . . .
H62B H 0.872585 0.488190 0.750302 0.204 Uiso 1 1 calc R U . . .
C63A C 0.8012(5) 0.4070(6) 0.7390(4) 0.193(5) Uani 1 1 d D . . . .
H63A H 0.778809 0.369420 0.754567 0.231 Uiso 1 1 calc R U . . .
H63B H 0.823391 0.391207 0.715476 0.231 Uiso 1 1 calc R U . . .
C64A C 0.7518(6) 0.4428(6) 0.7224(4) 0.233(6) Uani 1 1 d D U . . .
H64A H 0.721701 0.447878 0.744658 0.280 Uiso 1 1 calc R U . . .
H64B H 0.774723 0.486328 0.714252 0.280 Uiso 1 1 calc R U . . .
C65A C 0.7137(7) 0.4067(7) 0.6853(4) 0.350 Uiso 1 1 d D U . . .
H65A H 0.677771 0.372288 0.694844 0.420 Uiso 1 1 calc R U . . .
H65B H 0.742171 0.386465 0.668134 0.420 Uiso 1 1 calc R U . . .
C66A C 0.6866(7) 0.4534(7) 0.6595(4) 0.350 Uiso 1 1 d D U . . .
H66A H 0.651055 0.428901 0.640708 0.420 Uiso 1 1 calc R U . . .
H66B H 0.668476 0.481984 0.678279 0.420 Uiso 1 1 calc R U . . .
C67A C 0.7390(7) 0.4939(10) 0.6339(5) 0.350 Uiso 1 1 d D U . . .
H67A H 0.755730 0.465211 0.614411 0.420 Uiso 1 1 calc R U . . .
H67B H 0.775456 0.516543 0.652755 0.420 Uiso 1 1 calc R U . . .
C68A C 0.7140(8) 0.5433(7) 0.6092(5) 0.350 Uiso 1 1 d D U . . .
H68A H 0.743855 0.558585 0.586493 0.420 Uiso 1 1 calc R U . . .
H68B H 0.712423 0.580870 0.627704 0.420 Uiso 1 1 calc R U . . .
C69A C 0.6455(8) 0.5127(7) 0.5905(5) 0.350 Uiso 1 1 d D U . . .
H69A H 0.627234 0.545706 0.576939 0.420 Uiso 1 1 calc R U . . .
H69B H 0.616256 0.493851 0.612742 0.420 Uiso 1 1 calc R U . . .
C70A C 0.6521(9) 0.4594(9) 0.5581(5) 0.350 Uiso 1 1 d D U . . .
H70A H 0.649583 0.475157 0.529573 0.420 Uiso 1 1 calc R U . . .
H70B H 0.694769 0.448884 0.562107 0.420 Uiso 1 1 calc R U . . .
C71A C 0.5979(8) 0.3991(7) 0.5630(6) 0.350 Uiso 1 1 d D U . . .
H71A H 0.602410 0.365623 0.542385 0.525 Uiso 1 1 calc R U . . .
H71B H 0.600854 0.383310 0.591118 0.525 Uiso 1 1 calc R U . . .
H71C H 0.555760 0.409531 0.558650 0.525 Uiso 1 1 calc R U . . .
C72A C 0.6471(2) 0.2494(3) 1.02560(17) 0.0946(16) Uani 1 1 d D . . . .
H72A H 0.620976 0.229918 1.049061 0.113 Uiso 1 1 calc R U . . .
H72B H 0.664630 0.215361 1.011699 0.113 Uiso 1 1 calc R U . . .
C73A C 0.6029(3) 0.2728(3) 0.99456(18) 0.1042(18) Uani 1 1 d D . . . .
H73A H 0.630355 0.288494 0.970424 0.125 Uiso 1 1 calc R U . . .
C74A C 0.5791(3) 0.3296(4) 1.0111(2) 0.123(2) Uani 1 1 d D . . . .
H74A H 0.558244 0.347359 0.987854 0.147 Uiso 1 1 calc R U . . .
H74B H 0.616877 0.363531 1.021662 0.147 Uiso 1 1 calc R U . . .
C75A C 0.5312(4) 0.3137(4) 1.0458(3) 0.137(3) Uani 1 1 d D . . . .
H75A H 0.552617 0.299279 1.070132 0.164 Uiso 1 1 calc R U . . .
H75B H 0.494293 0.278168 1.036101 0.164 Uiso 1 1 calc R U . . .
C76A C 0.5061(4) 0.3732(4) 1.0586(3) 0.159(4) Uani 1 1 d D . . . .
H76A H 0.492793 0.392705 1.033360 0.191 Uiso 1 1 calc R U . . .
H76B H 0.467345 0.359632 1.075732 0.191 Uiso 1 1 calc R U . . .
C77A C 0.5568(4) 0.4228(5) 1.0832(4) 0.162(4) Uani 1 1 d D . . . .
H77A H 0.591752 0.442918 1.064596 0.194 Uiso 1 1 calc R U . . .
H77B H 0.576255 0.401688 1.105470 0.194 Uiso 1 1 calc R U . . .
C78A C 0.5263(6) 0.4750(6) 1.1027(5) 0.197(5) Uani 1 1 d D . . . .
H78A H 0.511098 0.499483 1.080515 0.237 Uiso 1 1 calc R U . . .
H78B H 0.488471 0.454671 1.119091 0.237 Uiso 1 1 calc R U . . .
C79A C 0.5766(8) 0.5203(7) 1.1310(6) 0.257(8) Uani 1 1 d D U . . .
H79A H 0.557451 0.553655 1.143496 0.385 Uiso 1 1 calc R U . . .
H79B H 0.591178 0.495876 1.153033 0.385 Uiso 1 1 calc R U . . .
H79C H 0.613743 0.540564 1.114563 0.385 Uiso 1 1 calc R U . . .
C80A C 0.5502(3) 0.2161(3) 0.9775(2) 0.123(2) Uani 1 1 d D . . . .
H80A H 0.570718 0.182581 0.965901 0.147 Uiso 1 1 calc R U . . .
H80B H 0.523064 0.197436 1.000767 0.147 Uiso 1 1 calc R U . . .
C81A C 0.5071(4) 0.2343(5) 0.9441(3) 0.156(4) Uani 1 1 d D . . . .
H81A H 0.534670 0.260334 0.923474 0.187 Uiso 1 1 calc R U . . .
H81B H 0.480208 0.261305 0.956935 0.187 Uiso 1 1 calc R U . . .
C82A C 0.4625(6) 0.1753(5) 0.9215(4) 0.198(5) Uani 1 1 d D . . . .
H82A H 0.439450 0.145452 0.942023 0.238 Uiso 1 1 calc R U . . .
H82B H 0.488522 0.152034 0.904267 0.238 Uiso 1 1 calc R U . . .
C83A C 0.4133(7) 0.1985(7) 0.8935(4) 0.252(8) Uani 1 1 d D . . . .
H83A H 0.378673 0.208104 0.910964 0.302 Uiso 1 1 calc R U . . .
H83B H 0.435449 0.238870 0.880637 0.302 Uiso 1 1 calc R U . . .
C84A C 0.3829(10) 0.1493(8) 0.8594(5) 0.350 Uiso 1 1 d D U . . .
H84A H 0.352188 0.112750 0.871579 0.420 Uiso 1 1 calc R U . . .
H84B H 0.416942 0.132423 0.845470 0.420 Uiso 1 1 calc R U . . .
C85A C 0.3463(8) 0.1820(10) 0.8272(5) 0.350 Uiso 1 1 d D U . . .
H85A H 0.321993 0.149455 0.806413 0.420 Uiso 1 1 calc R U . . .
H85B H 0.315113 0.202530 0.841541 0.420 Uiso 1 1 calc R U . . .
C86A C 0.3966(10) 0.2330(11) 0.8055(7) 0.350 Uiso 1 1 d D U . . .
H86A H 0.410546 0.272001 0.824063 0.420 Uiso 1 1 calc R U . . .
H86B H 0.435141 0.216082 0.799513 0.420 Uiso 1 1 calc R U . . .
C87A C 0.3674(12) 0.2507(12) 0.7646(6) 0.350 Uiso 1 1 d D U . . .
H87A H 0.399915 0.283323 0.751027 0.525 Uiso 1 1 calc R U . . .
H87B H 0.354120 0.212212 0.746112 0.525 Uiso 1 1 calc R U . . .
H87C H 0.329569 0.268030 0.770617 0.525 Uiso 1 1 calc R U . . .
C88A C 0.6763(4) 0.3668(4) 1.2299(2) 0.117(2) Uani 1 1 d D . . . .
H88A H 0.717657 0.399480 1.227908 0.141 Uiso 1 1 calc R U . . .
H88B H 0.679935 0.341297 1.254615 0.141 Uiso 1 1 calc R U . . .
C89A C 0.6215(5) 0.4009(6) 1.2358(3) 0.172(4) Uani 1 1 d D . . . .
H89A H 0.580265 0.368580 1.239236 0.207 Uiso 1 1 calc R U . . .
H89B H 0.616560 0.425364 1.210785 0.207 Uiso 1 1 calc R U . . .
C90A C 0.6360(6) 0.4471(6) 1.2744(3) 0.189(5) Uani 1 1 d D . . . .
H90A H 0.643280 0.423241 1.299275 0.227 Uiso 1 1 calc R U . . .
H90B H 0.675714 0.481177 1.270366 0.227 Uiso 1 1 calc R U . . .
C91A C 0.5781(7) 0.4775(9) 1.2809(5) 0.260(7) Uani 1 1 d D U . . .
H91A H 0.541419 0.445445 1.291895 0.312 Uiso 1 1 calc R U . . .
H91B H 0.563740 0.491562 1.253890 0.312 Uiso 1 1 calc R U . . .
C92A C 0.5985(8) 0.5360(7) 1.3119(5) 0.299(9) Uani 1 1 d D U . . .
H92A H 0.613153 0.576001 1.296602 0.359 Uiso 1 1 calc R U . . .
H92B H 0.634800 0.530717 1.330359 0.359 Uiso 1 1 calc R U . . .
C93A C 0.5392(8) 0.5401(11) 1.3381(5) 0.350 Uiso 1 1 d D U . . .
H93A H 0.519457 0.497381 1.348934 0.420 Uiso 1 1 calc R U . . .
H93B H 0.506176 0.553542 1.320486 0.420 Uiso 1 1 calc R U . . .
C94A C 0.5617(10) 0.5898(10) 1.3749(5) 0.350 Uiso 1 1 d D U . . .
H94A H 0.523844 0.601412 1.387707 0.420 Uiso 1 1 calc R U . . .
H94B H 0.590562 0.629519 1.364884 0.420 Uiso 1 1 calc R U . . .
C95A C 0.5988(11) 0.5581(9) 1.4072(4) 0.350 Uiso 1 1 d D U . . .
H95A H 0.568272 0.522317 1.420220 0.420 Uiso 1 1 calc R U . . .
H95B H 0.632241 0.540330 1.393219 0.420 Uiso 1 1 calc R U . . .
C96A C 0.6308(7) 0.6091(10) 1.4407(4) 0.350 Uiso 1 1 d D U . . .
H96A H 0.648096 0.650743 1.427633 0.420 Uiso 1 1 calc R U . . .
H96B H 0.667442 0.595867 1.454646 0.420 Uiso 1 1 calc R U . . .
C97A C 0.5806(8) 0.6168(7) 1.4727(5) 0.350 Uiso 1 1 d D U . . .
H97A H 0.540092 0.620736 1.458178 0.420 Uiso 1 1 calc R U . . .
H97B H 0.597307 0.656542 1.490278 0.420 Uiso 1 1 calc R U . . .
C98A C 0.5663(8) 0.5580(9) 1.5003(5) 0.350 Uiso 1 1 d D U . . .
H98A H 0.534100 0.563145 1.520792 0.525 Uiso 1 1 calc R U . . .
H98B H 0.549241 0.518891 1.482902 0.525 Uiso 1 1 calc R U . . .
H98C H 0.606328 0.554617 1.514931 0.525 Uiso 1 1 calc R U . . .
S1B S 1.15644(7) 0.71934(8) 0.87934(4) 0.0884(4) Uani 1 1 d . . . . .
S2B S 1.20616(7) 0.73580(9) 0.75379(5) 0.0913(4) Uani 1 1 d . . . . .
S3B S 0.98903(7) 0.31454(8) 0.88566(4) 0.0875(4) Uani 1 1 d . . . . .
S4B S 1.03630(7) 0.25304(8) 0.76746(4) 0.0866(4) Uani 1 1 d . . . . .
F1B F 1.3521(3) 0.8753(4) 0.53977(17) 0.185(3) Uani 1 1 d . . . . .
F2B F 1.3801(3) 1.0028(4) 0.5608(2) 0.216(4) Uani 1 1 d . . . . .
F3B F 1.0612(3) 0.0291(3) 0.56759(13) 0.1464(18) Uani 1 1 d . . . . .
F4B F 1.0020(3) -0.0859(3) 0.59414(15) 0.1378(17) Uani 1 1 d . . . . .
O1B O 1.2639(3) 0.7791(3) 0.68349(16) 0.1227(17) Uani 1 1 d . . . . .
O2B O 1.0493(2) 0.1788(3) 0.70064(14) 0.1095(14) Uani 1 1 d . . . . .
N1B N 1.1244(2) 0.5819(3) 0.79507(13) 0.0862(13) Uani 1 1 d . . . . .
N2B N 1.0716(2) 0.4242(3) 0.79996(13) 0.0854(13) Uani 1 1 d . . . . .
N3B N 1.2841(3) 1.0226(3) 0.7976(3) 0.124(2) Uani 1 1 d . . . . .
N4B N 1.3568(5) 1.1165(5) 0.6903(4) 0.178(4) Uani 1 1 d . . . . .
N5B N 0.9163(4) -0.0139(4) 0.8314(3) 0.144(3) Uani 1 1 d . . . . .
N6B N 0.9235(4) -0.1478(4) 0.7338(3) 0.145(3) Uani 1 1 d . . . . .
C3B' C 1.0752(3) 0.6005(3) 0.93942(17) 0.0946(17) Uani 1 1 d . . . . .
H3B1 H 1.097510 0.643886 0.931631 0.142 Uiso 1 1 calc R U . . .
H3B2 H 1.031131 0.600701 0.947762 0.142 Uiso 1 1 calc R U . . .
H3B3 H 1.099041 0.587303 0.962754 0.142 Uiso 1 1 calc R U . . .
C4B' C 1.0136(3) 0.4567(3) 0.94116(16) 0.0933(17) Uani 1 1 d . . . . .
H4B1 H 0.996656 0.410637 0.934286 0.140 Uiso 1 1 calc R U . . .
H4B2 H 1.046201 0.462150 0.963938 0.140 Uiso 1 1 calc R U . . .
H4B3 H 0.977959 0.475698 0.949836 0.140 Uiso 1 1 calc R U . . .
C1B C 1.0974(3) 0.5418(3) 0.82692(15) 0.0828(15) Uani 1 1 d . . . . .
C2B C 1.0995(3) 0.5800(3) 0.86507(16) 0.0818(14) Uani 1 1 d . . . . .
C3B C 1.0721(3) 0.5537(3) 0.90255(16) 0.0818(14) Uani 1 1 d . . . . .
C4B C 1.0445(3) 0.4902(3) 0.90290(15) 0.0826(15) Uani 1 1 d . . . . .
C5B C 1.0461(3) 0.4499(3) 0.86715(16) 0.0833(15) Uani 1 1 d . . . . .
C6B C 1.0742(3) 0.4747(3) 0.82871(16) 0.0821(14) Uani 1 1 d . . . . .
C7B C 1.1307(3) 0.6445(3) 0.85510(17) 0.0824(14) Uani 1 1 d . . . . .
C8B C 1.1453(3) 0.6439(3) 0.81319(17) 0.0861(15) Uani 1 1 d . . . . .
C9B C 1.1754(3) 0.7050(3) 0.79980(17) 0.0839(14) Uani 1 1 d . . . . .
C10B C 1.1861(3) 0.7511(3) 0.83215(18) 0.0858(15) Uani 1 1 d . . . . .
C11B C 1.2177(3) 0.8127(3) 0.82066(19) 0.0926(16) Uani 1 1 d D . . . .
C12B C 1.2320(3) 0.8128(3) 0.7774(2) 0.0932(17) Uani 1 1 d . . . . .
C13B C 1.2598(3) 0.8682(3) 0.7581(2) 0.0981(18) Uani 1 1 d . . . . .
H13B H 1.267831 0.905088 0.776614 0.118 Uiso 1 1 calc R U . . .
C14B C 1.2791(3) 0.8833(4) 0.7176(2) 0.101(2) Uani 1 1 d . . . . .
C15B C 1.2792(3) 0.8368(5) 0.6839(2) 0.108(2) Uani 1 1 d . . . . .
C16B C 1.3059(4) 0.8740(5) 0.6458(3) 0.116(2) Uani 1 1 d . U . . .
C17B C 1.3147(4) 0.8505(5) 0.6077(3) 0.126(3) Uani 1 1 d . U . . .
H17B H 1.302568 0.805481 0.601098 0.151 Uiso 1 1 calc R U . . .
C18B C 1.3415(5) 0.8931(6) 0.5786(3) 0.139(3) Uani 1 1 d . U . . .
C19B C 1.3561(5) 0.9556(6) 0.5891(3) 0.140(3) Uani 1 1 d . U . . .
C20B C 1.3467(4) 0.9822(5) 0.6253(3) 0.139(3) Uani 1 1 d . U . . .
H20B H 1.356757 1.027552 0.630424 0.167 Uiso 1 1 calc R U . . .
C21B C 1.3199(4) 0.9373(5) 0.6571(3) 0.119(2) Uani 1 1 d . U . . .
C22B C 1.3040(3) 0.9482(4) 0.7019(3) 0.110(2) Uani 1 1 d . U . . .
C23B C 1.3112(3) 1.0058(5) 0.7224(3) 0.113(2) Uani 1 1 d . U . . .
C24B C 1.2957(4) 1.0165(4) 0.7639(3) 0.110(2) Uani 1 1 d . U . . .
C25B C 1.3362(5) 1.0689(5) 0.7052(3) 0.144(3) Uani 1 1 d . U . . .
C26B C 1.0259(3) 0.3822(3) 0.85989(16) 0.0826(15) Uani 1 1 d . . . . .
C27B C 1.0429(3) 0.3684(3) 0.81929(16) 0.0842(15) Uani 1 1 d . . . . .
C28B C 1.0278(3) 0.3015(3) 0.80901(16) 0.0835(15) Uani 1 1 d . . . . .
C29B C 0.9974(3) 0.2663(3) 0.84232(16) 0.0832(15) Uani 1 1 d . . . . .
C30B C 0.9805(3) 0.2002(3) 0.83449(16) 0.0826(14) Uani 1 1 d . . . . .
C31B C 0.9981(3) 0.1844(3) 0.79363(17) 0.0840(14) Uani 1 1 d . . . . .
C32B C 0.9853(3) 0.1210(3) 0.77823(19) 0.0881(15) Uani 1 1 d . . . . .
H32B H 0.964154 0.091618 0.797916 0.106 Uiso 1 1 calc R U . . .
C33B C 0.9956(3) 0.0897(3) 0.74128(18) 0.0832(14) Uani 1 1 d . . . . .
C34B C 1.0258(3) 0.1215(4) 0.7047(2) 0.0907(16) Uani 1 1 d . . . . .
C35B C 1.0242(3) 0.0713(3) 0.67203(18) 0.0887(16) Uani 1 1 d . . . . .
C36B C 1.0451(4) 0.0793(4) 0.6318(2) 0.109(2) Uani 1 1 d . . . . .
H36B H 1.063384 0.120580 0.621558 0.130 Uiso 1 1 calc R U . . .
C37B C 1.0380(4) 0.0237(5) 0.6074(2) 0.109(2) Uani 1 1 d . . . . .
C38B C 1.0087(4) -0.0341(5) 0.6204(2) 0.114(2) Uani 1 1 d . . . . .
C39B C 0.9864(3) -0.0425(4) 0.6598(2) 0.1021(19) Uani 1 1 d . . . . .
H39B H 0.965851 -0.084115 0.668712 0.122 Uiso 1 1 calc R U . . .
C40B C 0.9949(3) 0.0125(4) 0.6871(2) 0.0912(17) Uani 1 1 d . . . . .
C41B C 0.9769(2) 0.0211(3) 0.73071(19) 0.0865(15) Uani 1 1 d . . . . .
C42B C 0.9498(3) -0.0290(4) 0.7553(2) 0.0998(19) Uani 1 1 d . . . . .
C43B C 0.9312(4) -0.0218(4) 0.7995(3) 0.116(2) Uani 1 1 d . . . . .
C44B C 0.9344(3) -0.0962(4) 0.7434(3) 0.109(2) Uani 1 1 d . . . . .
C45B C 1.1140(4) 0.5774(4) 0.7500(2) 0.136(3) Uani 1 1 d D . . . .
H45C H 1.134871 0.543911 0.738630 0.163 Uiso 1 1 calc R U . . .
H45D H 1.136602 0.618952 0.738652 0.163 Uiso 1 1 calc R U . . .
C46B C 1.0426(5) 0.5615(6) 0.7337(3) 0.186(4) Uani 1 1 d D . . . .
H46B H 1.016905 0.520363 0.744743 0.223 Uiso 1 1 calc R U . . .
C47B C 1.0421(6) 0.5593(10) 0.6865(3) 0.249(7) Uani 1 1 d D . . . .
H47C H 1.073190 0.534060 0.677224 0.298 Uiso 1 1 calc R U . . .
H47D H 1.058049 0.603781 0.677218 0.298 Uiso 1 1 calc R U . . .
C48B C 0.9768(7) 0.5306(10) 0.6649(4) 0.279(8) Uani 1 1 d D . . . .
H48C H 0.947410 0.560130 0.667831 0.334 Uiso 1 1 calc R U . . .
H48D H 0.955986 0.488742 0.676609 0.334 Uiso 1 1 calc R U . . .
C49B C 0.9935(7) 0.5214(9) 0.6179(4) 0.282(8) Uani 1 1 d D U . . .
H49C H 0.995262 0.561792 0.603258 0.338 Uiso 1 1 calc R U . . .
H49D H 1.036398 0.510906 0.616206 0.338 Uiso 1 1 calc R U . . .
C50B C 0.9411(10) 0.4668(8) 0.5975(5) 0.350 Uiso 1 1 d D U . . .
H50C H 0.933420 0.428647 0.615026 0.420 Uiso 1 1 calc R U . . .
H50D H 0.954787 0.454230 0.569794 0.420 Uiso 1 1 calc R U . . .
C51B C 0.8785(6) 0.4919(12) 0.5930(6) 0.350 Uiso 1 1 d D U . . .
H51C H 0.840293 0.455265 0.588541 0.420 Uiso 1 1 calc R U . . .
H51D H 0.872466 0.516528 0.618674 0.420 Uiso 1 1 calc R U . . .
C52B C 0.8852(11) 0.5356(12) 0.5555(8) 0.350 Uiso 1 1 d D U . . .
H52D H 0.846031 0.552010 0.552131 0.525 Uiso 1 1 calc R U . . .
H52E H 0.922978 0.571907 0.560214 0.525 Uiso 1 1 calc R U . . .
H52F H 0.890916 0.510853 0.530184 0.525 Uiso 1 1 calc R U . . .
C53B C 1.0138(6) 0.6184(7) 0.7451(4) 0.215(5) Uani 1 1 d D . . . .
H53C H 1.048459 0.658550 0.746057 0.258 Uiso 1 1 calc R U . . .
H53D H 0.981101 0.622170 0.723426 0.258 Uiso 1 1 calc R U . . .
C54B C 0.9822(6) 0.6104(7) 0.7870(4) 0.204(5) Uani 1 1 d D . . . .
H54C H 1.014692 0.628383 0.809512 0.245 Uiso 1 1 calc R U . . .
H54D H 0.964703 0.564078 0.791649 0.245 Uiso 1 1 calc R U . . .
C55B C 0.9268(9) 0.6460(12) 0.7877(5) 0.296(10) Uani 1 1 d D . . . .
H55C H 0.942385 0.690161 0.777762 0.355 Uiso 1 1 calc R U . . .
H55D H 0.890367 0.622901 0.768951 0.355 Uiso 1 1 calc R U . . .
C56B C 0.9036(8) 0.6489(13) 0.8327(5) 0.350 Uiso 1 1 d D U . . .
H56C H 0.933974 0.683483 0.849349 0.420 Uiso 1 1 calc R U . . .
H56D H 0.901863 0.607450 0.845949 0.420 Uiso 1 1 calc R U . . .
C57B C 0.8352(9) 0.6628(13) 0.8308(6) 0.350 Uiso 1 1 d D U . . .
H57C H 0.838947 0.709687 0.828885 0.420 Uiso 1 1 calc R U . . .
H57D H 0.810509 0.640611 0.805818 0.420 Uiso 1 1 calc R U . . .
C58B C 0.7999(8) 0.6384(10) 0.8705(6) 0.350 Uiso 1 1 d D U . . .
H58C H 0.784223 0.590943 0.868260 0.420 Uiso 1 1 calc R U . . .
H58D H 0.830016 0.649746 0.895058 0.420 Uiso 1 1 calc R U . . .
C59B C 0.7422(8) 0.6699(11) 0.8756(6) 0.350 Uiso 1 1 d D U . . .
H59C H 0.757640 0.717399 0.876173 0.420 Uiso 1 1 calc R U . . .
H59D H 0.721058 0.657601 0.902264 0.420 Uiso 1 1 calc R U . . .
C60B C 0.6932(10) 0.6471(12) 0.8389(7) 0.350 Uiso 1 1 d D U . . .
H60D H 0.656332 0.667020 0.841946 0.525 Uiso 1 1 calc R U . . .
H60E H 0.714334 0.659771 0.812621 0.525 Uiso 1 1 calc R U . . .
H60F H 0.677854 0.600139 0.838640 0.525 Uiso 1 1 calc R U . . .
C61B C 1.2357(4) 0.8714(4) 0.8474(2) 0.114(2) Uani 1 1 d D . . . .
H61C H 1.220111 0.905772 0.833467 0.137 Uiso 1 1 calc R U . . .
H61D H 1.283677 0.884989 0.849376 0.137 Uiso 1 1 calc R U . . .
C62B C 1.2115(6) 0.8676(4) 0.8902(3) 0.182(4) Uani 1 1 d D U . . .
H62C H 1.241380 0.850857 0.908558 0.218 Uiso 1 1 calc R U . . .
H62D H 1.168392 0.837089 0.890153 0.218 Uiso 1 1 calc R U . . .
C63B C 1.2058(5) 0.9345(6) 0.9077(4) 0.240(6) Uani 1 1 d D U . . .
H63C H 1.175949 0.951630 0.889589 0.288 Uiso 1 1 calc R U . . .
H63D H 1.188272 0.930606 0.936049 0.288 Uiso 1 1 calc R U . . .
C64B C 1.2725(6) 0.9793(6) 0.9091(5) 0.319(9) Uani 1 1 d D U . . .
H64C H 1.270177 1.022827 0.919519 0.383 Uiso 1 1 calc R U . . .
H64D H 1.290289 0.982803 0.880851 0.383 Uiso 1 1 calc R U . . .
C65B C 1.3166(5) 0.9514(9) 0.9387(7) 0.386(12) Uani 1 1 d D U . . .
H65C H 1.294490 0.938363 0.964890 0.463 Uiso 1 1 calc R U . . .
H65D H 1.328133 0.913373 0.925249 0.463 Uiso 1 1 calc R U . . .
C66B C 1.3777(5) 1.0064(8) 0.9473(5) 0.436(14) Uani 1 1 d D U . . .
H66C H 1.380954 1.020828 0.977079 0.523 Uiso 1 1 calc R U . . .
H66D H 1.375959 1.043615 0.930140 0.523 Uiso 1 1 calc R U . . .
C67B C 1.4367(5) 0.9784(8) 0.9357(4) 0.350 Uiso 1 1 d D U . . .
H67C H 1.439674 0.942690 0.953887 0.420 Uiso 1 1 calc R U . . .
H67D H 1.432148 0.961868 0.906341 0.420 Uiso 1 1 calc R U . . .
C68B C 1.4963(4) 1.0332(7) 0.9419(4) 0.350 Uiso 1 1 d D U . . .
H68C H 1.485595 1.067930 0.959553 0.420 Uiso 1 1 calc R U . . .
H68D H 1.509448 1.051052 0.914533 0.420 Uiso 1 1 calc R U . . .
C69B C 1.5534(4) 1.0117(6) 0.9625(3) 0.350 Uiso 1 1 d D U . . .
H69C H 1.569515 0.982092 0.943349 0.420 Uiso 1 1 calc R U . . .
H69D H 1.539855 0.989238 0.988422 0.420 Uiso 1 1 calc R U . . .
C70B C 1.6068(6) 1.0740(7) 0.9723(4) 0.350 Uiso 1 1 d D U . . .
H70C H 1.591352 1.101673 0.993162 0.420 Uiso 1 1 calc R U . . .
H70D H 1.646079 1.062869 0.984159 0.420 Uiso 1 1 calc R U . . .
C71B C 1.6233(5) 1.1100(5) 0.9330(3) 0.350 Uiso 1 1 d D U . . .
H71D H 1.657070 1.149392 0.939355 0.525 Uiso 1 1 calc R U . . .
H71E H 1.639068 1.082733 0.912548 0.525 Uiso 1 1 calc R U . . .
H71F H 1.584461 1.121452 0.921532 0.525 Uiso 1 1 calc DR U . . .
C72B C 1.1049(3) 0.4207(4) 0.7611(2) 0.117(2) Uani 1 1 d D U . . .
H72C H 1.099628 0.457520 0.744578 0.140 Uiso 1 1 calc R U . . .
H72D H 1.081592 0.380994 0.745443 0.140 Uiso 1 1 calc R U . . .
C73B C 1.1753(4) 0.4208(7) 0.7623(3) 0.227(6) Uani 1 1 d D . . . .
H73B H 1.196295 0.467273 0.768770 0.273 Uiso 1 1 calc R U . . .
C74B C 1.1963(5) 0.3891(9) 0.7983(4) 0.262(8) Uani 1 1 d D . . . .
H74C H 1.181434 0.341979 0.793054 0.315 Uiso 1 1 calc R U . . .
H74D H 1.173492 0.400487 0.822966 0.315 Uiso 1 1 calc R U . . .
C75B C 1.2669(5) 0.4040(8) 0.8094(5) 0.268(7) Uani 1 1 d D . . . .
H75C H 1.280755 0.448760 0.821047 0.321 Uiso 1 1 calc R U . . .
H75D H 1.291445 0.400802 0.783897 0.321 Uiso 1 1 calc R U . . .
C76B C 1.2829(7) 0.3581(9) 0.8412(6) 0.379(11) Uani 1 1 d D U . . .
H76C H 1.319421 0.381489 0.859660 0.454 Uiso 1 1 calc R U . . .
H76D H 1.296961 0.322578 0.826300 0.454 Uiso 1 1 calc R U . . .
C77B C 1.2250(10) 0.3296(14) 0.8677(7) 0.390(12) Uani 1 1 d D U . . .
H77C H 1.188467 0.305393 0.849474 0.468 Uiso 1 1 calc R U . . .
H77D H 1.210641 0.364744 0.882715 0.468 Uiso 1 1 calc R U . . .
C78B C 1.2445(13) 0.2845(15) 0.8991(9) 0.420(14) Uani 1 1 d D U . . .
H78C H 1.281747 0.308341 0.916802 0.504 Uiso 1 1 calc R U . . .
H78D H 1.257628 0.248585 0.884041 0.504 Uiso 1 1 calc R U . . .
C79B C 1.1864(14) 0.2576(15) 0.9263(8) 0.431(15) Uani 1 1 d D U . . .
H79D H 1.198622 0.228734 0.946454 0.646 Uiso 1 1 calc R U . . .
H79E H 1.173890 0.293343 0.941286 0.646 Uiso 1 1 calc R U . . .
H79F H 1.149836 0.233749 0.908615 0.646 Uiso 1 1 calc R U . . .
C80B C 1.2001(5) 0.4100(6) 0.7196(4) 0.199(5) Uani 1 1 d D U . . .
H80C H 1.247623 0.415274 0.721882 0.239 Uiso 1 1 calc R U . . .
H80D H 1.191508 0.443580 0.701178 0.239 Uiso 1 1 calc R U . . .
C81B C 1.1697(7) 0.3441(7) 0.6992(4) 0.209(5) Uani 1 1 d D U . . .
H81C H 1.123496 0.340941 0.691655 0.251 Uiso 1 1 calc R U . . .
H81D H 1.172014 0.309836 0.718814 0.251 Uiso 1 1 calc R U . . .
C82B C 1.2077(9) 0.3360(7) 0.6599(5) 0.253(7) Uani 1 1 d D U . . .
H82C H 1.202709 0.368533 0.639546 0.304 Uiso 1 1 calc R U . . .
H82D H 1.254368 0.342559 0.667280 0.304 Uiso 1 1 calc R U . . .
C83B C 1.1811(8) 0.2676(7) 0.6404(5) 0.251(7) Uani 1 1 d D U . . .
H83C H 1.182006 0.235147 0.661514 0.301 Uiso 1 1 calc R U . . .
H83D H 1.135652 0.262540 0.630294 0.301 Uiso 1 1 calc R U . . .
C84B C 1.2238(11) 0.2580(8) 0.6039(6) 0.350 Uiso 1 1 d D U . . .
H84C H 1.211883 0.279840 0.579253 0.420 Uiso 1 1 calc R U . . .
H84D H 1.269929 0.277324 0.611591 0.420 Uiso 1 1 calc R U . . .
C85B C 1.2146(8) 0.1865(9) 0.5935(8) 0.350 Uiso 1 1 d D U . . .
H85C H 1.186216 0.174193 0.568149 0.420 Uiso 1 1 calc R U . . .
H85D H 1.193627 0.161184 0.616737 0.420 Uiso 1 1 calc R U . . .
C86B C 1.2815(8) 0.1718(9) 0.5859(10) 0.350 Uiso 1 1 d D U . . .
H86C H 1.303227 0.197763 0.563125 0.420 Uiso 1 1 calc R U . . .
H86D H 1.309534 0.182321 0.611487 0.420 Uiso 1 1 calc R U . . .
C87B C 1.2690(11) 0.0992(9) 0.5740(9) 0.350 Uiso 1 1 d D U . . .
H87D H 1.310424 0.087887 0.568968 0.525 Uiso 1 1 calc R U . . .
H87E H 1.247502 0.074091 0.596836 0.525 Uiso 1 1 calc R U . . .
H87F H 1.241223 0.089462 0.548693 0.525 Uiso 1 1 calc R U . . .
C88B C 0.9500(3) 0.1516(3) 0.86596(19) 0.0983(17) Uani 1 1 d D . . . .
H88C H 0.916631 0.116968 0.851406 0.118 Uiso 1 1 calc R U . . .
H88D H 0.927916 0.173173 0.886900 0.118 Uiso 1 1 calc R U . . .
C89B C 0.9998(3) 0.1208(4) 0.8887(2) 0.116(2) Uani 1 1 d D . . . .
H89C H 1.019337 0.096134 0.868160 0.139 Uiso 1 1 calc R U . . .
H89D H 1.034952 0.155442 0.901602 0.139 Uiso 1 1 calc R U . . .
C90B C 0.9688(4) 0.0761(5) 0.9224(3) 0.156(3) Uani 1 1 d D . . . .
H90C H 0.926392 0.049588 0.911760 0.187 Uiso 1 1 calc R U . . .
H90D H 0.960832 0.102221 0.946966 0.187 Uiso 1 1 calc R U . . .
C91B C 1.0126(5) 0.0314(5) 0.9359(4) 0.195(5) Uani 1 1 d D . . . .
H91C H 0.990763 0.003424 0.957842 0.234 Uiso 1 1 calc R U . . .
H91D H 1.017440 0.003091 0.911736 0.234 Uiso 1 1 calc R U . . .
C92B C 1.0788(5) 0.0663(7) 0.9522(6) 0.236(7) Uani 1 1 d D . . . .
H92C H 1.074513 0.098726 0.974073 0.283 Uiso 1 1 calc R U . . .
H92D H 1.103417 0.089394 0.929272 0.283 Uiso 1 1 calc R U . . .
C93B C 1.1166(6) 0.0189(6) 0.9706(5) 0.259(7) Uani 1 1 d D . . . .
H93C H 1.101550 0.007279 0.998898 0.311 Uiso 1 1 calc R U . . .
H93D H 1.108949 -0.020997 0.952785 0.311 Uiso 1 1 calc R U . . .
C94B C 1.1893(5) 0.0519(8) 0.9727(6) 0.285(9) Uani 1 1 d D . . . .
H94C H 1.214736 0.020158 0.979641 0.342 Uiso 1 1 calc R U . . .
H94D H 1.202723 0.069186 0.945263 0.342 Uiso 1 1 calc R U . . .
C95B C 1.2026(7) 0.1069(9) 1.0060(7) 0.312(11) Uani 1 1 d D . . . .
H95C H 1.184274 0.090649 1.032685 0.375 Uiso 1 1 calc R U . . .
H95D H 1.181411 0.141223 0.997334 0.375 Uiso 1 1 calc R U . . .
C96B C 1.2764(7) 0.1348(8) 1.0120(5) 0.262(7) Uani 1 1 d D . . . .
H96C H 1.294826 0.108816 1.031774 0.314 Uiso 1 1 calc R U . . .
H96D H 1.297704 0.133294 0.985009 0.314 Uiso 1 1 calc R U . . .
C97B C 1.2885(10) 0.2046(8) 1.0289(9) 0.359(12) Uani 1 1 d D U . . .
H97C H 1.249492 0.211243 1.043015 0.431 Uiso 1 1 calc R U . . .
H97D H 1.297100 0.234182 1.005592 0.431 Uiso 1 1 calc R U . . .
C98B C 1.3467(12) 0.2196(11) 1.0599(8) 0.361(13) Uani 1 1 d D U . . .
H98D H 1.354020 0.264330 1.070520 0.542 Uiso 1 1 calc R U . . .
H98E H 1.337837 0.190579 1.083119 0.542 Uiso 1 1 calc R U . . .
H98F H 1.385357 0.213475 1.045767 0.542 Uiso 1 1 calc R U . . .
S1C S 1.85337(11) 1.25899(11) 0.44442(7) 0.1221(6) Uani 1 1 d . . . . .
S2C S 1.82798(11) 1.06891(12) 0.39829(6) 0.1193(7) Uani 1 1 d . . . . .
S3C S 1.71748(10) 1.20381(12) 0.69143(6) 0.1183(6) Uani 1 1 d . . . . .
S4C S 1.65108(8) 1.00328(12) 0.69022(6) 0.1164(7) Uani 1 1 d . . . . .
F1C F 1.8028(4) 0.7865(5) 0.2276(3) 0.222(4) Uani 1 1 d . U . . .
F2C F 1.8489(4) 0.8462(5) 0.1623(3) 0.238(4) Uani 1 1 d . U . . .
F3C F 1.5385(4) 0.6453(5) 0.7658(3) 0.226(4) Uani 1 1 d . . . . .
F4C F 1.5105(4) 0.6665(5) 0.8454(3) 0.254(5) Uani 1 1 d . . . . .
O1C O 1.8217(4) 0.9678(4) 0.3416(3) 0.170(3) Uani 1 1 d . . . . .
O2C O 1.6065(3) 0.8808(4) 0.7133(2) 0.152(2) Uani 1 1 d . . . . .
N1C N 1.7851(3) 1.1067(3) 0.50508(17) 0.0980(14) Uani 1 1 d . . . . .
N2C N 1.7222(2) 1.0872(3) 0.59896(18) 0.1023(16) Uani 1 1 d . . . . .
N3C N 1.9383(6) 1.2208(5) 0.2403(3) 0.182(4) Uani 1 1 d D U . . .
N4C N 1.9369(9) 1.0799(8) 0.1459(4) 0.289(8) Uani 1 1 d D U . . .
N5C N 1.5786(5) 1.0428(5) 0.8669(3) 0.174(4) Uani 1 1 d D U . . .
N6C N 1.5202(7) 0.8634(7) 0.9217(4) 0.288(9) Uani 1 1 d D . . . .
C3C' C 1.8351(6) 1.3326(5) 0.5359(3) 0.164(4) Uani 1 1 d . . . . .
H3C1 H 1.846539 1.327285 0.506816 0.246 Uiso 1 1 calc R U . . .
H3C2 H 1.803592 1.359596 0.537349 0.246 Uiso 1 1 calc R U . . .
H3C3 H 1.874132 1.353349 0.552560 0.246 Uiso 1 1 calc R U . . .
C4C' C 1.7899(5) 1.3129(5) 0.6240(3) 0.139(3) Uani 1 1 d . . . . .
H4C1 H 1.771747 1.295004 0.650002 0.209 Uiso 1 1 calc R U . . .
H4C2 H 1.835451 1.335258 0.628961 0.209 Uiso 1 1 calc R U . . .
H4C3 H 1.765442 1.343400 0.614026 0.209 Uiso 1 1 calc R U . . .
C1C C 1.7787(3) 1.1501(4) 0.5375(2) 0.103(2) Uani 1 1 d . . . . .
C2C C 1.8018(3) 1.2135(4) 0.5248(2) 0.1030(19) Uani 1 1 d . . . . .
C3C C 1.8070(4) 1.2703(4) 0.5520(3) 0.112(2) Uani 1 1 d . . . . .
C4C C 1.7852(4) 1.2597(5) 0.5919(2) 0.114(2) Uani 1 1 d . . . . .
C5C C 1.7589(3) 1.1961(4) 0.6041(2) 0.104(2) Uani 1 1 d . . . . .
C6C C 1.7524(3) 1.1409(4) 0.5778(2) 0.0941(17) Uani 1 1 d . . . . .
C7C C 1.8216(4) 1.2089(4) 0.4842(2) 0.1036(19) Uani 1 1 d . . . . .
C8C C 1.8112(3) 1.1440(4) 0.4727(2) 0.0990(18) Uani 1 1 d . . . . .
C9C C 1.8307(4) 1.1346(4) 0.4311(2) 0.109(2) Uani 1 1 d . . . . .
C10C C 1.8542(4) 1.1926(4) 0.4127(2) 0.107(2) Uani 1 1 d . . . . .
C11C C 1.8707(4) 1.1836(6) 0.3708(3) 0.127(3) Uani 1 1 d . . . . .
C12C C 1.8594(4) 1.1200(5) 0.3580(2) 0.118(2) Uani 1 1 d . U . . .
C13C C 1.8717(4) 1.1047(5) 0.3175(3) 0.132(3) Uani 1 1 d . U . . .
H13C H 1.888261 1.143333 0.303557 0.158 Uiso 1 1 calc R U . . .
C14C C 1.8686(4) 1.0572(5) 0.2923(3) 0.130(3) Uani 1 1 d D U . . .
C15C C 1.8422(4) 0.9922(5) 0.3060(3) 0.121(3) Uani 1 1 d D U . . .
C16C C 1.8409(4) 0.9440(5) 0.2702(3) 0.150(3) Uani 1 1 d D U . . .
C17C C 1.8173(5) 0.8786(6) 0.2718(4) 0.162(4) Uani 1 1 d D U . . .
H17C H 1.799863 0.857099 0.295803 0.194 Uiso 1 1 calc R U . . .
C18C C 1.8225(6) 0.8476(7) 0.2329(4) 0.155(4) Uani 1 1 d D U . . .
C19C C 1.8473(5) 0.8821(6) 0.1996(4) 0.160(4) Uani 1 1 d D U . . .
C20C C 1.8694(5) 0.9477(5) 0.1985(3) 0.163(4) Uani 1 1 d D U . . .
H20C H 1.885861 0.969223 0.174218 0.195 Uiso 1 1 calc R U . . .
C21C C 1.8651(4) 0.9799(5) 0.2370(3) 0.138(3) Uani 1 1 d D U . . .
C22C C 1.8855(4) 1.0497(5) 0.2462(3) 0.141(3) Uani 1 1 d D U . . .
C23C C 1.9090(4) 1.1007(5) 0.2234(3) 0.123(2) Uani 1 1 d D U . . .
C24C C 1.9243(4) 1.1663(5) 0.2333(2) 0.120(3) Uani 1 1 d D . . . .
C25C C 1.9252(7) 1.0934(6) 0.1799(3) 0.206(5) Uani 1 1 d D U . . .
C26C C 1.7314(3) 1.1734(4) 0.6422(2) 0.1021(19) Uani 1 1 d . . . . .
C27C C 1.7100(3) 1.1081(5) 0.6382(2) 0.104(2) Uani 1 1 d . . . . .
C28C C 1.6812(3) 1.0771(4) 0.6758(2) 0.107(2) Uani 1 1 d . . . . .
C29C C 1.6824(3) 1.1249(5) 0.7070(2) 0.116(2) Uani 1 1 d . . . . .
C30C C 1.6584(3) 1.0982(5) 0.7440(2) 0.110(2) Uani 1 1 d . U . . .
C31C C 1.6394(3) 1.0323(5) 0.7402(3) 0.114(2) Uani 1 1 d . U . . .
C32C C 1.6153(3) 0.9936(5) 0.7740(3) 0.121(2) Uani 1 1 d . U . . .
H32C H 1.612107 1.019138 0.798277 0.145 Uiso 1 1 calc R U . . .
C33C C 1.5957(4) 0.9301(5) 0.7807(3) 0.121(2) Uani 1 1 d . U . . .
C34C C 1.5940(4) 0.8800(5) 0.7502(4) 0.132(3) Uani 1 1 d . U . . .
C35C C 1.5736(3) 0.8167(4) 0.7704(2) 0.136(3) Uani 1 1 d G U . . .
C36C C 1.5659(3) 0.7548(5) 0.75314(19) 0.160(4) Uani 1 1 d G U . . .
H36C H 1.576235 0.748657 0.724901 0.192 Uiso 1 1 calc R U . . .
C37C C 1.5430(4) 0.7017(4) 0.7771(3) 0.161(4) Uani 1 1 d G U . . .
C38C C 1.5278(4) 0.7107(4) 0.8185(3) 0.196(5) Uani 1 1 d G U . . .
C39C C 1.5355(3) 0.7726(4) 0.83576(18) 0.148(3) Uani 1 1 d G U . . .
H39C H 1.525156 0.778738 0.863994 0.177 Uiso 1 1 calc R U . . .
C40C C 1.5584(3) 0.8256(3) 0.8118(2) 0.141(3) Uani 1 1 d G U . . .
C41C C 1.5716(4) 0.8968(5) 0.8196(3) 0.129(3) Uani 1 1 d D U . . .
C42C C 1.5625(5) 0.9250(5) 0.8563(3) 0.146(3) Uani 1 1 d D U . . .
C43C C 1.5763(5) 0.9906(4) 0.8650(3) 0.152(4) Uani 1 1 d D U . . .
C44C C 1.5399(6) 0.8938(5) 0.8937(3) 0.181(4) Uani 1 1 d D U . . .
C45C C 1.7947(3) 1.0411(3) 0.5072(2) 0.108(2) Uani 1 1 d D . . . .
H45E H 1.809814 1.028849 0.479796 0.130 Uiso 1 1 calc R U . . .
H45F H 1.752179 1.011438 0.511543 0.130 Uiso 1 1 calc R U . . .
C46C C 1.8427(3) 1.0305(3) 0.5410(2) 0.1125(19) Uani 1 1 d D . . . .
H46C H 1.821688 1.033607 0.568302 0.135 Uiso 1 1 calc R U . . .
C47C C 1.8544(3) 0.9631(3) 0.5370(3) 0.117(2) Uani 1 1 d D . . . .
H47E H 1.890354 0.960296 0.556515 0.140 Uiso 1 1 calc R U . . .
H47F H 1.868104 0.955696 0.508365 0.140 Uiso 1 1 calc R U . . .
C48C C 1.7950(4) 0.9101(3) 0.5461(3) 0.138(3) Uani 1 1 d D . . . .
H48E H 1.758722 0.912292 0.526665 0.166 Uiso 1 1 calc R U . . .
H48F H 1.781427 0.916394 0.574870 0.166 Uiso 1 1 calc R U . . .
C49C C 1.8110(5) 0.8439(4) 0.5409(6) 0.196(6) Uani 1 1 d D . . . .
H49E H 1.824515 0.837702 0.512038 0.235 Uiso 1 1 calc R U . . .
H49F H 1.847561 0.841969 0.560160 0.235 Uiso 1 1 calc R U . . .
C50C C 1.7520(6) 0.7903(4) 0.5501(5) 0.205(5) Uani 1 1 d D U . . .
H50E H 1.716537 0.789732 0.529399 0.246 Uiso 1 1 calc R U . . .
H50F H 1.736393 0.798039 0.578155 0.246 Uiso 1 1 calc R U . . .
C51C C 1.7712(10) 0.7254(5) 0.5480(6) 0.350 Uiso 1 1 d D U . . .
H51E H 1.819031 0.732572 0.548979 0.420 Uiso 1 1 calc R U . . .
H51F H 1.754058 0.699869 0.572151 0.420 Uiso 1 1 calc R U . . .
C52C C 1.7433(9) 0.6885(10) 0.5073(7) 0.350 Uiso 1 1 d D U . . .
H52G H 1.755378 0.646970 0.505834 0.525 Uiso 1 1 calc R U . . .
H52H H 1.695915 0.681172 0.506656 0.525 Uiso 1 1 calc R U . . .
H52I H 1.760711 0.713786 0.483547 0.525 Uiso 1 1 calc R U . . .
C53C C 1.9050(3) 1.0823(4) 0.54265(19) 0.1084(19) Uani 1 1 d D . . . .
H53E H 1.893815 1.124732 0.544605 0.130 Uiso 1 1 calc R U . . .
H53F H 1.929556 1.078036 0.568586 0.130 Uiso 1 1 calc R U . . .
C54C C 1.9491(3) 1.0824(4) 0.5067(2) 0.124(2) Uani 1 1 d D . . . .
H54E H 1.924534 1.084584 0.480372 0.149 Uiso 1 1 calc R U . . .
H54F H 1.963404 1.041567 0.505672 0.149 Uiso 1 1 calc R U . . .
C55C C 2.0081(3) 1.1384(3) 0.5099(3) 0.133(2) Uani 1 1 d D . . . .
H55E H 2.028619 1.140044 0.538046 0.159 Uiso 1 1 calc R U . . .
H55F H 2.039849 1.130618 0.489424 0.159 Uiso 1 1 calc R U . . .
C56C C 1.9937(4) 1.2023(4) 0.5024(4) 0.149(3) Uani 1 1 d D . . . .
H56E H 1.960791 1.209847 0.522038 0.179 Uiso 1 1 calc R U . . .
H56F H 1.975338 1.201917 0.473690 0.179 Uiso 1 1 calc R U . . .
C57C C 2.0550(5) 1.2577(4) 0.5079(6) 0.229(7) Uani 1 1 d D . . . .
H57E H 2.073844 1.258106 0.536464 0.275 Uiso 1 1 calc R U . . .
H57F H 2.087756 1.250959 0.487877 0.275 Uiso 1 1 calc R U . . .
C58C C 2.0378(8) 1.3220(5) 0.5006(5) 0.235(7) Uani 1 1 d D U . . .
H58E H 1.999177 1.315279 0.481600 0.282 Uiso 1 1 calc R U . . .
H58F H 2.074314 1.351614 0.487537 0.282 Uiso 1 1 calc R U . . .
C59C C 2.0236(12) 1.3518(8) 0.5430(7) 0.350 Uiso 1 1 d D U . . .
H59E H 1.976932 1.351089 0.544285 0.420 Uiso 1 1 calc R U . . .
H59F H 2.035220 1.326653 0.566072 0.420 Uiso 1 1 calc R U . . .
C60C C 2.0646(13) 1.4219(9) 0.5469(8) 0.350 Uiso 1 1 d D U . . .
H60G H 2.056327 1.441737 0.573585 0.525 Uiso 1 1 calc R U . . .
H60H H 2.110692 1.422071 0.545701 0.525 Uiso 1 1 calc R U . . .
H60I H 2.052613 1.446420 0.523992 0.525 Uiso 1 1 calc R U . . .
C61C C 1.9024(5) 1.2417(6) 0.3451(3) 0.155(3) Uani 1 1 d D U . . .
H61E H 1.898167 1.282122 0.359445 0.186 Uiso 1 1 calc R U . . .
H61F H 1.880129 1.238219 0.317379 0.186 Uiso 1 1 calc R U . . .
C62C C 1.9757(4) 1.2433(7) 0.3396(5) 0.218(5) Uani 1 1 d D U . . .
H62E H 1.979272 1.200273 0.328919 0.261 Uiso 1 1 calc R U . . .
H62F H 1.992748 1.274599 0.318249 0.261 Uiso 1 1 calc R U . . .
C63C C 2.0170(6) 1.2605(9) 0.3779(4) 0.248(6) Uani 1 1 d D U . . .
H63E H 2.000272 1.228828 0.399158 0.298 Uiso 1 1 calc R U . . .
H63F H 2.012938 1.303234 0.388823 0.298 Uiso 1 1 calc R U . . .
C64C C 2.0882(5) 1.2629(9) 0.3726(5) 0.242(6) Uani 1 1 d D U . . .
H64E H 2.093800 1.218435 0.368403 0.290 Uiso 1 1 calc R U . . .
H64F H 2.112771 1.281797 0.398395 0.290 Uiso 1 1 calc R U . . .
C65C C 2.1166(6) 1.3026(10) 0.3356(6) 0.283(9) Uani 1 1 d D U . . .
H65E H 2.114592 1.348164 0.340059 0.340 Uiso 1 1 calc R U . . .
H65F H 2.092117 1.285237 0.309433 0.340 Uiso 1 1 calc R U . . .
C66C C 2.1884(7) 1.2970(12) 0.3334(8) 0.350 Uiso 1 1 d D U . . .
H66E H 2.209486 1.304949 0.361514 0.420 Uiso 1 1 calc R U . . .
H66F H 2.189619 1.252932 0.323427 0.420 Uiso 1 1 calc R U . . .
C67C C 2.2250(7) 1.3459(11) 0.3038(8) 0.350 Uiso 1 1 d D U . . .
H67E H 2.226482 1.390228 0.314533 0.420 Uiso 1 1 calc R U . . .
H67F H 2.202850 1.339665 0.275937 0.420 Uiso 1 1 calc R U . . .
C68C C 2.2943(8) 1.3359(8) 0.3005(7) 0.350 Uiso 1 1 d D U . . .
H68E H 2.306003 1.316171 0.326130 0.420 Uiso 1 1 calc R U . . .
H68F H 2.295748 1.305963 0.276567 0.420 Uiso 1 1 calc R U . . .
C69C C 2.3429(7) 1.3991(8) 0.2949(5) 0.350 Uiso 1 1 d D U . . .
H69E H 2.385872 1.390517 0.289400 0.420 Uiso 1 1 calc R U . . .
H69F H 2.347026 1.426156 0.320915 0.420 Uiso 1 1 calc R U . . .
C70C C 2.3221(8) 1.4354(7) 0.2587(5) 0.350 Uiso 1 1 d D U . . .
H70E H 2.292994 1.462283 0.268803 0.420 Uiso 1 1 calc R U . . .
H70F H 2.298268 1.404361 0.236936 0.420 Uiso 1 1 calc R U . . .
C71C C 2.3832(11) 1.4785(11) 0.2404(7) 0.350 Uiso 1 1 d D U . . .
H71G H 2.370323 1.501949 0.217246 0.525 Uiso 1 1 calc R U . . .
H71H H 2.406358 1.509308 0.262113 0.525 Uiso 1 1 calc R U . . .
H71I H 2.411616 1.451554 0.230339 0.525 Uiso 1 1 calc R U . . .
C72C C 1.6800(3) 1.0262(4) 0.5822(3) 0.133(3) Uani 1 1 d D . . . .
H72E H 1.662001 1.000323 0.605973 0.160 Uiso 1 1 calc R U . . .
H72F H 1.707318 1.002052 0.566921 0.160 Uiso 1 1 calc R U . . .
C73C C 1.6246(4) 1.0313(4) 0.5536(3) 0.172(4) Uani 1 1 d D . . . .
H73C H 1.645700 1.041903 0.526415 0.206 Uiso 1 1 calc R U . . .
C74C C 1.5924(4) 1.0860(5) 0.5620(3) 0.158(3) Uani 1 1 d D . . . .
H74E H 1.568687 1.092770 0.536239 0.189 Uiso 1 1 calc R U . . .
H74F H 1.626557 1.125793 0.568307 0.189 Uiso 1 1 calc R U . . .
C75C C 1.5458(6) 1.0766(6) 0.5972(4) 0.219(5) Uani 1 1 d D . . . .
H75E H 1.569206 1.070075 0.623128 0.263 Uiso 1 1 calc R U . . .
H75F H 1.511196 1.037126 0.590983 0.263 Uiso 1 1 calc R U . . .
C76C C 1.5151(6) 1.1329(6) 0.6042(5) 0.245(7) Uani 1 1 d D . . . .
H76E H 1.476693 1.119304 0.621496 0.293 Uiso 1 1 calc R U . . .
H76F H 1.499993 1.145289 0.576963 0.293 Uiso 1 1 calc R U . . .
C77C C 1.5607(8) 1.1913(7) 0.6254(6) 0.277(8) Uani 1 1 d D . . . .
H77E H 1.595395 1.210037 0.606242 0.332 Uiso 1 1 calc R U . . .
H77F H 1.581209 1.178232 0.650610 0.332 Uiso 1 1 calc R U . . .
C78C C 1.5226(12) 1.2418(9) 0.6375(8) 0.363(12) Uani 1 1 d D U . . .
H78E H 1.476508 1.220397 0.641304 0.436 Uiso 1 1 calc R U . . .
H78F H 1.524700 1.272885 0.615140 0.436 Uiso 1 1 calc R U . . .
C79C C 1.5526(12) 1.2775(12) 0.6786(9) 0.446(16) Uani 1 1 d D U . . .
H79G H 1.528668 1.309842 0.686622 0.670 Uiso 1 1 calc R U . . .
H79H H 1.550071 1.246520 0.700662 0.670 Uiso 1 1 calc R U . . .
H79I H 1.598120 1.298853 0.674575 0.670 Uiso 1 1 calc R U . . .
C80C C 1.5763(4) 0.9686(5) 0.5438(3) 0.166(3) Uani 1 1 d D . . . .
H80E H 1.543841 0.975665 0.522878 0.199 Uiso 1 1 calc R U . . .
H80F H 1.553082 0.953923 0.569369 0.199 Uiso 1 1 calc R U . . .
C81C C 1.6076(6) 0.9159(5) 0.5270(7) 0.252(8) Uani 1 1 d D . . . .
H81E H 1.641219 0.909150 0.547091 0.303 Uiso 1 1 calc R U . . .
H81F H 1.628376 0.928433 0.500261 0.303 Uiso 1 1 calc R U . . .
C82C C 1.5537(6) 0.8535(5) 0.5203(5) 0.256(7) Uani 1 1 d D . . . .
H82E H 1.546805 0.830961 0.546881 0.307 Uiso 1 1 calc R U . . .
H82F H 1.512595 0.864462 0.511810 0.307 Uiso 1 1 calc R U . . .
C83C C 1.5718(7) 0.8095(8) 0.4873(7) 0.348(12) Uani 1 1 d D U . . .
H83E H 1.615355 0.802739 0.494208 0.418 Uiso 1 1 calc R U . . .
H83F H 1.573663 0.830075 0.460063 0.418 Uiso 1 1 calc R U . . .
C84C C 1.5229(8) 0.7449(6) 0.4841(7) 0.350 Uiso 1 1 d D U . . .
H84E H 1.522820 0.723253 0.510892 0.420 Uiso 1 1 calc R U . . .
H84F H 1.535817 0.717170 0.462150 0.420 Uiso 1 1 calc R U . . .
C85C C 1.4545(7) 0.7533(8) 0.4737(5) 0.350 Uiso 1 1 d D U . . .
H85E H 1.438350 0.730899 0.446667 0.420 Uiso 1 1 calc R U . . .
H85F H 1.455277 0.799534 0.471602 0.420 Uiso 1 1 calc R U . . .
C86C C 1.4096(8) 0.7240(12) 0.5091(5) 0.350 Uiso 1 1 d D U . . .
H86E H 1.418578 0.752621 0.534501 0.420 Uiso 1 1 calc R U . . .
H86F H 1.416897 0.681345 0.516014 0.420 Uiso 1 1 calc R U . . .
C87C C 1.3386(8) 0.7170(11) 0.4927(8) 0.350 Uiso 1 1 d D U . . .
H87G H 1.308524 0.698621 0.514145 0.525 Uiso 1 1 calc R U . . .
H87H H 1.332172 0.759533 0.485947 0.525 Uiso 1 1 calc R U . . .
H87I H 1.330499 0.688593 0.467547 0.525 Uiso 1 1 calc R U . . .
C88C C 1.6517(4) 1.1358(4) 0.7836(2) 0.132(3) Uani 1 1 d D . . . .
H88E H 1.685893 1.130439 0.803752 0.159 Uiso 1 1 calc R U . . .
H88F H 1.609426 1.115787 0.795391 0.159 Uiso 1 1 calc R U . . .
C89C C 1.6560(4) 1.2086(4) 0.7808(2) 0.129(2) Uani 1 1 d D . . . .
H89E H 1.700636 1.231054 0.773854 0.155 Uiso 1 1 calc R U . . .
H89F H 1.626069 1.215707 0.758255 0.155 Uiso 1 1 calc R U . . .
C90C C 1.6384(4) 1.2360(4) 0.8218(2) 0.132(2) Uani 1 1 d D . . . .
H90E H 1.662042 1.220802 0.844800 0.159 Uiso 1 1 calc R U . . .
H90F H 1.591351 1.219457 0.825782 0.159 Uiso 1 1 calc R U . . .
C91C C 1.6543(4) 1.3094(4) 0.8240(2) 0.135(3) Uani 1 1 d D . . . .
H91E H 1.701320 1.326171 0.820198 0.162 Uiso 1 1 calc R U . . .
H91F H 1.630644 1.324827 0.801012 0.162 Uiso 1 1 calc R U . . .
C92C C 1.6359(4) 1.3353(4) 0.8652(2) 0.132(2) Uani 1 1 d D . . . .
H92E H 1.656770 1.316532 0.888003 0.159 Uiso 1 1 calc R U . . .
H92F H 1.588373 1.320529 0.867829 0.159 Uiso 1 1 calc R U . . .
C93C C 1.6547(5) 1.4082(4) 0.8711(3) 0.151(3) Uani 1 1 d D . . . .
H93E H 1.632525 1.427628 0.849341 0.181 Uiso 1 1 calc R U . . .
H93F H 1.702087 1.423782 0.868180 0.181 Uiso 1 1 calc R U . . .
C94C C 1.6358(5) 1.4288(4) 0.9144(3) 0.158(3) Uani 1 1 d D . . . .
H94E H 1.587929 1.416751 0.916026 0.189 Uiso 1 1 calc R U . . .
H94F H 1.654018 1.405260 0.935770 0.189 Uiso 1 1 calc R U . . .
C95C C 1.6596(6) 1.5008(4) 0.9239(3) 0.171(4) Uani 1 1 d D . . . .
H95E H 1.640111 1.524609 0.903186 0.206 Uiso 1 1 calc R U . . .
H95F H 1.707286 1.513376 0.921516 0.206 Uiso 1 1 calc R U . . .
C96C C 1.6414(6) 1.5191(5) 0.9681(3) 0.182(4) Uani 1 1 d D . . . .
H96E H 1.593671 1.506955 0.970347 0.219 Uiso 1 1 calc R U . . .
H96F H 1.660450 1.494881 0.988754 0.219 Uiso 1 1 calc R U . . .
C97C C 1.6659(8) 1.5909(5) 0.9778(4) 0.234(6) Uani 1 1 d D . . . .
H97E H 1.650434 1.615348 0.955709 0.281 Uiso 1 1 calc R U . . .
H97F H 1.713897 1.602437 0.978605 0.281 Uiso 1 1 calc R U . . .
C98C C 1.6410(8) 1.6089(7) 1.0204(4) 0.245(7) Uani 1 1 d D . . . .
H98G H 1.656899 1.655230 1.026541 0.368 Uiso 1 1 calc R U . . .
H98H H 1.593424 1.597832 1.019447 0.368 Uiso 1 1 calc R U . . .
H98I H 1.656752 1.584948 1.042296 0.368 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7A S1A C10A 89.3(3) . . ?
C9A S2A C12A 90.8(3) . . ?
C26A S3A C29A 89.4(3) . . ?
C28A S4A C31A 90.6(3) . . ?
C8A N1A C1A 107.0(5) . . ?
C8A N1A C45A 119.9(5) . . ?
C1A N1A C45A 132.1(5) . . ?
C27A N2A C6A 106.7(5) . . ?
C27A N2A C72A 117.5(5) . . ?
C6A N2A C72A 126.7(5) . . ?
N1A C1A C6A 132.7(6) . . ?
N1A C1A C2A 109.4(5) . . ?
C6A C1A C2A 117.9(5) . . ?
C7A C2A C3A 130.3(6) . . ?
C7A C2A C1A 105.8(5) . . ?
C3A C2A C1A 123.9(5) . . ?
C4A C3A C2A 118.5(6) . . ?
C4A C3A C3A' 123.6(6) . . ?
C2A C3A C3A' 117.9(6) . . ?
C3A C4A C5A 118.5(6) . . ?
C3A C4A C4A' 124.9(7) . . ?
C5A C4A C4A' 116.6(6) . . ?
C26A C5A C4A 130.5(6) . . ?
C26A C5A C6A 105.4(5) . . ?
C4A C5A C6A 124.0(6) . . ?
N2A C6A C1A 134.0(6) . . ?
N2A C6A C5A 109.3(5) . . ?
C1A C6A C5A 116.5(5) . . ?
C2A C7A C8A 107.3(5) . . ?
C2A C7A S1A 140.2(5) . . ?
C8A C7A S1A 112.5(4) . . ?
N1A C8A C9A 136.5(6) . . ?
N1A C8A C7A 110.3(5) . . ?
C9A C8A C7A 113.1(5) . . ?
C10A C9A C8A 109.8(6) . . ?
C10A C9A S2A 113.3(4) . . ?
C8A C9A S2A 136.8(5) . . ?
C9A C10A C11A 113.1(6) . . ?
C9A C10A S1A 115.2(4) . . ?
C11A C10A S1A 131.6(5) . . ?
C10A C11A C12A 110.5(5) . . ?
C10A C11A C61A 122.6(6) . . ?
C12A C11A C61A 126.9(6) . . ?
C11A C12A C13A 121.6(5) . . ?
C11A C12A S2A 112.1(4) . . ?
C13A C12A S2A 126.3(5) . . ?
C14A C13A C12A 136.0(6) . . ?
C13A C14A C15A 126.5(5) . . ?
C13A C14A C22A 126.9(6) . . ?
C15A C14A C22A 106.5(6) . . ?
O1A C15A C16A 124.1(6) . . ?
O1A C15A C14A 127.8(6) . . ?
C16A C15A C14A 108.1(5) . . ?
C21A C16A C17A 122.9(6) . . ?
C21A C16A C15A 109.7(6) . . ?
C17A C16A C15A 127.4(6) . . ?
C18A C17A C16A 115.8(6) . . ?
F1A C18A C17A 119.8(6) . . ?
F1A C18A C19A 119.3(6) . . ?
C17A C18A C19A 120.9(7) . . ?
C20A C19A F2A 120.6(7) . . ?
C20A C19A C18A 123.5(6) . . ?
F2A C19A C18A 115.8(7) . . ?
C19A C20A C21A 118.2(6) . . ?
C16A C21A C20A 118.7(6) . . ?
C16A C21A C22A 108.9(5) . . ?
C20A C21A C22A 132.3(6) . . ?
C23A C22A C14A 129.0(6) . . ?
C23A C22A C21A 124.4(6) . . ?
C14A C22A C21A 106.6(5) . . ?
C22A C23A C25A 126.3(7) . . ?
C22A C23A C24A 124.8(6) . . ?
C25A C23A C24A 108.8(6) . . ?
N3A C24A C23A 178.6(10) . . ?
N4A C25A C23A 177.3(10) . . ?
C27A C26A C5A 107.3(5) . . ?
C27A C26A S3A 113.2(4) . . ?
C5A C26A S3A 139.4(5) . . ?
N2A C27A C26A 111.2(5) . . ?
N2A C27A C28A 135.4(6) . . ?
C26A C27A C28A 113.2(5) . . ?
C27A C28A C29A 109.6(6) . . ?
C27A C28A S4A 137.0(5) . . ?
C29A C28A S4A 113.3(5) . . ?
C28A C29A C30A 112.4(7) . . ?
C28A C29A S3A 114.5(5) . . ?
C30A C29A S3A 133.0(6) . . ?
C31A C30A C29A 110.7(6) . . ?
C31A C30A C88A 128.8(6) . . ?
C29A C30A C88A 120.5(7) . . ?
C30A C31A C32A 122.5(6) . . ?
C30A C31A S4A 113.1(5) . . ?
C32A C31A S4A 124.4(6) . . ?
C33A C32A C31A 137.1(7) . . ?
C32A C33A C34A 124.5(6) . . ?
C32A C33A C41A 128.1(7) . . ?
C34A C33A C41A 107.1(7) . . ?
O2A C34A C33A 130.1(7) . . ?
O2A C34A C35A 122.3(8) . . ?
C33A C34A C35A 107.6(6) . . ?
C36A C35A C40A 126.1(8) . . ?
C36A C35A C34A 127.0(8) . . ?
C40A C35A C34A 106.9(8) . . ?
C35A C36A C37A 113.9(10) . . ?
C38A C37A F3A 117.9(10) . . ?
C38A C37A C36A 122.8(11) . . ?
F3A C37A C36A 119.2(12) . . ?
C37A C38A F4A 118.5(13) . . ?
C37A C38A C39A 121.6(9) . . ?
F4A C38A C39A 119.9(11) . . ?
C38A C39A C40A 121.1(9) . . ?
C39A C40A C35A 114.4(9) . . ?
C39A C40A C41A 135.9(9) . . ?
C35A C40A C41A 109.7(7) . . ?
C42A C41A C40A 122.6(8) . . ?
C42A C41A C33A 128.6(9) . . ?
C40A C41A C33A 108.7(7) . . ?
C41A C42A C44A 128.9(11) . . ?
C41A C42A C43A 125.2(8) . . ?
C44A C42A C43A 105.9(9) . . ?
N5A C43A C42A 176.4(11) . . ?
N6A C44A C42A 171.3(12) . . ?
N1A C45A C46A 119.6(5) . . ?
C47A C46A C53A 121.4(8) . . ?
C47A C46A C45A 116.7(6) . . ?
C53A C46A C45A 112.9(6) . . ?
C46A C47A C48A 118.9(8) . . ?
C47A C48A C49A 111.4(8) . . ?
C48A C49A C50A 110.2(8) . . ?
C49A C50A C51A 106.9(9) . . ?
C52A C51A C50A 108.5(9) . . ?
C46A C53A C54A 113.3(7) . . ?
C53A C54A C55A 111.1(6) . . ?
C56A C55A C54A 112.4(6) . . ?
C55A C56A C57A 111.9(6) . . ?
C56A C57A C58A 111.0(6) . . ?
C59A C58A C57A 110.7(6) . . ?
C58A C59A C60A 110.3(7) . . ?
C62A C61A C11A 112.4(5) . . ?
C63A C62A C61A 116.6(7) . . ?
C62A C63A C64A 108.6(8) . . ?
C65A C64A C63A 110.9(8) . . ?
C64A C65A C66A 109.2(8) . . ?
C67A C66A C65A 110.9(9) . . ?
C66A C67A C68A 112.1(8) . . ?
C67A C68A C69A 109.9(7) . . ?
C68A C69A C70A 107.5(8) . . ?
C71A C70A C69A 110.0(9) . . ?
N2A C72A C73A 113.2(5) . . ?
C74A C73A C80A 115.0(6) . . ?
C74A C73A C72A 113.3(5) . . ?
C80A C73A C72A 109.7(5) . . ?
C73A C74A C75A 114.0(6) . . ?
C74A C75A C76A 110.4(6) . . ?
C77A C76A C75A 111.8(6) . . ?
C76A C77A C78A 110.2(6) . . ?
C79A C78A C77A 109.1(8) . . ?
C81A C80A C73A 113.2(6) . . ?
C80A C81A C82A 112.7(7) . . ?
C81A C82A C83A 108.6(7) . . ?
C84A C83A C82A 112.7(9) . . ?
C83A C84A C85A 108.9(9) . . ?
C86A C85A C84A 108.3(9) . . ?
C87A C86A C85A 110.2(9) . . ?
C30A C88A C89A 112.7(6) . . ?
C88A C89A C90A 110.2(7) . . ?
C91A C90A C89A 108.7(7) . . ?
C90A C91A C92A 109.1(8) . . ?
C91A C92A C93A 108.2(9) . . ?
C92A C93A C94A 109.0(9) . . ?
C93A C94A C95A 107.3(9) . . ?
C96A C95A C94A 108.8(9) . . ?
C95A C96A C97A 109.2(8) . . ?
C96A C97A C98A 109.7(8) . . ?
C7B S1B C10B 90.0(3) . . ?
C9B S2B C12B 91.2(3) . . ?
C26B S3B C29B 90.0(3) . . ?
C28B S4B C31B 91.0(3) . . ?
C8B N1B C1B 106.6(4) . . ?
C8B N1B C45B 116.4(5) . . ?
C1B N1B C45B 132.6(5) . . ?
C27B N2B C6B 106.8(4) . . ?
C27B N2B C72B 120.0(5) . . ?
C6B N2B C72B 131.4(5) . . ?
N1B C1B C6B 133.0(5) . . ?
N1B C1B C2B 109.3(5) . . ?
C6B C1B C2B 117.6(5) . . ?
C3B C2B C7B 131.6(5) . . ?
C3B C2B C1B 122.8(5) . . ?
C7B C2B C1B 105.5(5) . . ?
C4B C3B C2B 118.9(5) . . ?
C4B C3B C3B' 124.5(5) . . ?
C2B C3B C3B' 116.6(5) . . ?
C3B C4B C5B 120.2(5) . . ?
C3B C4B C4B' 123.5(5) . . ?
C5B C4B C4B' 116.2(6) . . ?
C4B C5B C26B 132.1(5) . . ?
C4B C5B C6B 122.5(6) . . ?
C26B C5B C6B 105.4(5) . . ?
N2B C6B C1B 132.8(5) . . ?
N2B C6B C5B 109.7(5) . . ?
C1B C6B C5B 117.5(5) . . ?
C8B C7B C2B 107.8(5) . . ?
C8B C7B S1B 112.9(5) . . ?
C2B C7B S1B 139.3(4) . . ?
C7B C8B N1B 110.7(5) . . ?
C7B C8B C9B 112.8(6) . . ?
N1B C8B C9B 136.5(5) . . ?
C10B C9B C8B 111.9(5) . . ?
C10B C9B S2B 112.4(5) . . ?
C8B C9B S2B 135.6(5) . . ?
C9B C10B C11B 114.2(5) . . ?
C9B C10B S1B 112.4(5) . . ?
C11B C10B S1B 133.4(5) . . ?
C10B C11B C12B 111.0(6) . . ?
C10B C11B C61B 127.4(6) . . ?
C12B C11B C61B 121.6(6) . . ?
C13B C12B C11B 122.0(7) . . ?
C13B C12B S2B 126.6(6) . . ?
C11B C12B S2B 111.3(5) . . ?
C12B C13B C14B 135.0(8) . . ?
C13B C14B C15B 125.2(7) . . ?
C13B C14B C22B 126.7(8) . . ?
C15B C14B C22B 108.1(7) . . ?
O1B C15B C14B 129.8(7) . . ?
O1B C15B C16B 122.5(9) . . ?
C14B C15B C16B 107.7(8) . . ?
C17B C16B C21B 124.4(8) . . ?
C17B C16B C15B 128.3(9) . . ?
C21B C16B C15B 107.3(8) . . ?
C16B C17B C18B 118.1(10) . . ?
C19B C18B F1B 118.2(10) . . ?
C19B C18B C17B 118.5(11) . . ?
F1B C18B C17B 123.3(11) . . ?
C20B C19B C18B 126.7(10) . . ?
C20B C19B F2B 110.6(11) . . ?
C18B C19B F2B 122.6(11) . . ?
C19B C20B C21B 115.5(10) . . ?
C16B C21B C20B 116.8(9) . . ?
C16B C21B C22B 111.6(7) . . ?
C20B C21B C22B 131.6(10) . . ?
C23B C22B C14B 128.5(8) . . ?
C23B C22B C21B 126.2(8) . . ?
C14B C22B C21B 105.3(8) . . ?
C22B C23B C24B 126.8(7) . . ?
C22B C23B C25B 126.1(9) . . ?
C24B C23B C25B 107.1(9) . . ?
N3B C24B C23B 176.8(9) . . ?
N4B C25B C23B 176.7(13) . . ?
C27B C26B C5B 107.3(5) . . ?
C27B C26B S3B 113.3(5) . . ?
C5B C26B S3B 139.4(4) . . ?
N2B C27B C26B 110.9(5) . . ?
N2B C27B C28B 136.5(5) . . ?
C26B C27B C28B 112.6(5) . . ?
C29B C28B C27B 110.6(5) . . ?
C29B C28B S4B 112.4(5) . . ?
C27B C28B S4B 137.0(4) . . ?
C30B C29B C28B 114.1(5) . . ?
C30B C29B S3B 132.4(4) . . ?
C28B C29B S3B 113.5(5) . . ?
C29B C30B C31B 110.6(5) . . ?
C29B C30B C88B 124.4(5) . . ?
C31B C30B C88B 125.0(6) . . ?
C32B C31B C30B 121.5(6) . . ?
C32B C31B S4B 126.6(4) . . ?
C30B C31B S4B 111.9(5) . . ?
C31B C32B C33B 136.1(6) . . ?
C32B C33B C41B 127.7(6) . . ?
C32B C33B C34B 125.2(6) . . ?
C41B C33B C34B 107.1(5) . . ?
O2B C34B C33B 128.4(6) . . ?
O2B C34B C35B 124.1(6) . . ?
C33B C34B C35B 107.5(6) . . ?
C40B C35B C36B 123.3(6) . . ?
C40B C35B C34B 108.9(6) . . ?
C36B C35B C34B 127.8(7) . . ?
C37B C36B C35B 115.9(8) . . ?
C38B C37B C36B 122.7(7) . . ?
C38B C37B F3B 119.4(7) . . ?
C36B C37B F3B 117.8(8) . . ?
C37B C38B F4B 119.0(8) . . ?
C37B C38B C39B 122.0(7) . . ?
F4B C38B C39B 119.0(9) . . ?
C38B C39B C40B 118.0(8) . . ?
C35B C40B C39B 118.0(6) . . ?
C35B C40B C41B 109.6(6) . . ?
C39B C40B C41B 132.4(7) . . ?
C42B C41B C33B 129.2(6) . . ?
C42B C41B C40B 123.8(6) . . ?
C33B C41B C40B 106.9(6) . . ?
C41B C42B C44B 126.6(7) . . ?
C41B C42B C43B 125.0(7) . . ?
C44B C42B C43B 108.4(7) . . ?
N5B C43B C42B 176.5(11) . . ?
N6B C44B C42B 178.8(10) . . ?
N1B C45B C46B 116.3(6) . . ?
C47B C46B C53B 104.3(12) . . ?
C47B C46B C45B 108.2(7) . . ?
C53B C46B C45B 108.2(7) . . ?
C46B C47B C48B 115.6(9) . . ?
C47B C48B C49B 104.1(8) . . ?
C50B C49B C48B 108.7(9) . . ?
C49B C50B C51B 107.2(8) . . ?
C52B C51B C50B 108.3(8) . . ?
C54B C53B C46B 111.3(8) . . ?
C53B C54B C55B 109.1(7) . . ?
C56B C55B C54B 108.8(8) . . ?
C55B C56B C57B 107.9(9) . . ?
C58B C57B C56B 108.6(9) . . ?
C59B C58B C57B 108.7(9) . . ?
C58B C59B C60B 109.0(9) . . ?
C11B C61B C62B 117.0(6) . . ?
C61B C62B C63B 111.3(7) . . ?
C64B C63B C62B 108.3(7) . . ?
C63B C64B C65B 108.0(8) . . ?
C66B C65B C64B 105.3(8) . . ?
C65B C66B C67B 106.4(9) . . ?
C68B C67B C66B 106.5(8) . . ?
C67B C68B C69B 112.3(9) . . ?
C68B C69B C70B 106.1(7) . . ?
C71B C70B C69B 109.8(7) . . ?
N2B C72B C73B 119.8(6) . . ?
C74B C73B C72B 114.2(7) . . ?
C74B C73B C80B 120.0(11) . . ?
C72B C73B C80B 112.5(7) . . ?
C73B C74B C75B 117.7(9) . . ?
C74B C75B C76B 111.8(8) . . ?
C75B C76B C77B 112.3(8) . . ?
C76B C77B C78B 109.6(9) . . ?
C77B C78B C79B 109.1(10) . . ?
C73B C80B C81B 114.0(8) . . ?
C80B C81B C82B 107.8(9) . . ?
C83B C82B C81B 108.8(8) . . ?
C84B C83B C82B 108.2(8) . . ?
C85B C84B C83B 109.7(9) . . ?
C84B C85B C86B 109.2(9) . . ?
C87B C86B C85B 107.0(9) . . ?
C30B C88B C89B 113.2(5) . . ?
C90B C89B C88B 112.1(5) . . ?
C89B C90B C91B 111.5(6) . . ?
C92B C91B C90B 114.2(8) . . ?
C91B C92B C93B 111.3(8) . . ?
C94B C93B C92B 108.6(8) . . ?
C95B C94B C93B 109.8(8) . . ?
C94B C95B C96B 110.0(9) . . ?
C97B C96B C95B 109.0(9) . . ?
C96B C97B C98B 110.2(9) . . ?
C10C S1C C7C 90.1(4) . . ?
C9C S2C C12C 90.3(4) . . ?
C26C S3C C29C 90.4(4) . . ?
C28C S4C C31C 90.5(4) . . ?
C8C N1C C1C 105.8(6) . . ?
C8C N1C C45C 118.9(6) . . ?
C1C N1C C45C 129.4(6) . . ?
C27C N2C C6C 107.4(7) . . ?
C27C N2C C72C 117.3(6) . . ?
C6C N2C C72C 128.9(6) . . ?
N1C C1C C2C 109.3(6) . . ?
N1C C1C C6C 132.2(8) . . ?
C2C C1C C6C 118.5(7) . . ?
C7C C2C C1C 106.8(7) . . ?
C7C C2C C3C 129.3(7) . . ?
C1C C2C C3C 123.7(7) . . ?
C4C C3C C3C' 125.2(8) . . ?
C4C C3C C2C 116.3(8) . . ?
C3C' C3C C2C 118.4(8) . . ?
C3C C4C C5C 119.9(7) . . ?
C3C C4C C4C' 122.6(9) . . ?
C5C C4C C4C' 117.5(7) . . ?
C6C C5C C4C 124.3(7) . . ?
C6C C5C C26C 105.4(7) . . ?
C4C C5C C26C 130.3(7) . . ?
N2C C6C C5C 109.1(6) . . ?
N2C C6C C1C 134.0(7) . . ?
C5C C6C C1C 116.9(7) . . ?
C2C C7C C8C 107.7(7) . . ?
C2C C7C S1C 139.4(6) . . ?
C8C C7C S1C 112.8(6) . . ?
N1C C8C C7C 110.3(6) . . ?
N1C C8C C9C 138.0(7) . . ?
C7C C8C C9C 111.6(7) . . ?
C10C C9C C8C 111.5(7) . . ?
C10C C9C S2C 113.4(6) . . ?
C8C C9C S2C 135.0(7) . . ?
C9C C10C C11C 111.7(8) . . ?
C9C C10C S1C 113.9(6) . . ?
C11C C10C S1C 134.3(7) . . ?
C12C C11C C10C 113.1(8) . . ?
C12C C11C C61C 125.9(9) . . ?
C10C C11C C61C 120.8(10) . . ?
C11C C12C C13C 119.0(9) . . ?
C11C C12C S2C 111.4(6) . . ?
C13C C12C S2C 129.6(9) . . ?
C14C C13C C12C 142.2(11) . . ?
C13C C14C C15C 119.3(8) . . ?
C13C C14C C22C 134.6(10) . . ?
C15C C14C C22C 106.1(8) . . ?
O1C C15C C14C 134.4(7) . . ?
O1C C15C C16C 115.9(9) . . ?
C14C C15C C16C 109.6(8) . . ?
C17C C16C C21C 129.2(10) . . ?
C17C C16C C15C 125.2(10) . . ?
C21C C16C C15C 105.5(9) . . ?
C16C C17C C18C 110.9(11) . . ?
F1C C18C C19C 117.9(11) . . ?
F1C C18C C17C 121.0(13) . . ?
C19C C18C C17C 121.1(13) . . ?
C18C C19C C20C 127.0(13) . . ?
C18C C19C F2C 116.1(11) . . ?
C20C C19C F2C 116.8(12) . . ?
C19C C20C C21C 113.1(11) . . ?
C16C C21C C20C 118.6(9) . . ?
C16C C21C C22C 114.8(9) . . ?
C20C C21C C22C 126.5(10) . . ?
C23C C22C C21C 134.1(9) . . ?
C23C C22C C14C 121.9(9) . . ?
C21C C22C C14C 103.8(8) . . ?
C22C C23C C24C 131.7(8) . . ?
C22C C23C C25C 121.8(10) . . ?
C24C C23C C25C 106.5(7) . . ?
N3C C24C C23C 177.6(10) . . ?
N4C C25C C23C 171.9(15) . . ?
C27C C26C C5C 108.3(7) . . ?
C27C C26C S3C 112.5(6) . . ?
C5C C26C S3C 139.2(7) . . ?
C26C C27C N2C 109.8(7) . . ?
C26C C27C C28C 114.7(7) . . ?
N2C C27C C28C 135.6(8) . . ?
C29C C28C C27C 108.8(8) . . ?
C29C C28C S4C 114.3(6) . . ?
C27C C28C S4C 136.9(7) . . ?
C30C C29C C28C 111.3(9) . . ?
C30C C29C S3C 135.0(8) . . ?
C28C C29C S3C 113.6(6) . . ?
C31C C30C C29C 111.9(8) . . ?
C31C C30C C88C 122.9(7) . . ?
C29C C30C C88C 125.2(9) . . ?
C30C C31C C32C 122.7(9) . . ?
C30C C31C S4C 112.0(6) . . ?
C32C C31C S4C 125.2(8) . . ?
C33C C32C C31C 136.9(9) . . ?
C32C C33C C34C 124.9(9) . . ?
C32C C33C C41C 129.7(10) . . ?
C34C C33C C41C 105.4(9) . . ?
O2C C34C C33C 132.1(10) . . ?
O2C C34C C35C 119.3(11) . . ?
C33C C34C C35C 108.7(9) . . ?
C36C C35C C40C 120.0 . . ?
C36C C35C C34C 129.2(7) . . ?
C40C C35C C34C 110.7(7) . . ?
C35C C36C C37C 120.0 . . ?
F3C C37C C38C 114.6(9) . . ?
F3C C37C C36C 125.2(9) . . ?
C38C C37C C36C 120.0 . . ?
F4C C38C C37C 127.1(9) . . ?
F4C C38C C39C 112.7(9) . . ?
C37C C38C C39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C C41C 134.3(6) . . ?
C35C C40C C41C 105.7(6) . . ?
C42C C41C C40C 123.9(9) . . ?
C42C C41C C33C 126.7(10) . . ?
C40C C41C C33C 109.4(8) . . ?
C41C C42C C43C 125.4(9) . . ?
C41C C42C C44C 127.2(9) . . ?
C43C C42C C44C 107.3(7) . . ?
N5C C43C C42C 167.2(14) . . ?
N6C C44C C42C 173.7(13) . . ?
N1C C45C C46C 116.2(5) . . ?
C53C C46C C47C 112.5(6) . . ?
C53C C46C C45C 112.4(5) . . ?
C47C C46C C45C 111.3(5) . . ?
C46C C47C C48C 113.5(5) . . ?
C47C C48C C49C 109.9(6) . . ?
C50C C49C C48C 110.5(7) . . ?
C49C C50C C51C 109.1(8) . . ?
C52C C51C C50C 109.1(9) . . ?
C54C C53C C46C 116.5(5) . . ?
C53C C54C C55C 112.5(6) . . ?
C56C C55C C54C 114.1(6) . . ?
C55C C56C C57C 111.7(7) . . ?
C58C C57C C56C 109.9(8) . . ?
C57C C58C C59C 109.0(8) . . ?
C60C C59C C58C 108.1(9) . . ?
C11C C61C C62C 109.9(9) . . ?
C63C C62C C61C 115.1(11) . . ?
C62C C63C C64C 115.2(8) . . ?
C63C C64C C65C 112.8(8) . . ?
C64C C65C C66C 105.9(8) . . ?
C67C C66C C65C 109.9(9) . . ?
C66C C67C C68C 108.1(9) . . ?
C69C C68C C67C 111.3(9) . . ?
C68C C69C C70C 111.2(9) . . ?
C69C C70C C71C 108.9(9) . . ?
N2C C72C C73C 116.8(7) . . ?
C72C C73C C80C 114.5(8) . . ?
C72C C73C C74C 117.8(7) . . ?
C80C C73C C74C 112.3(8) . . ?
C73C C74C C75C 115.1(7) . . ?
C74C C75C C76C 112.8(8) . . ?
C75C C76C C77C 113.4(9) . . ?
C76C C77C C78C 109.7(9) . . ?
C77C C78C C79C 108.8(9) . . ?
C73C C80C C81C 112.8(7) . . ?
C80C C81C C82C 107.7(7) . . ?
C83C C82C C81C 110.8(9) . . ?
C82C C83C C84C 111.1(9) . . ?
C83C C84C C85C 111.1(9) . . ?
C84C C85C C86C 108.0(9) . . ?
C85C C86C C87C 106.7(9) . . ?
C30C C88C C89C 117.9(7) . . ?
C90C C89C C88C 110.3(6) . . ?
C89C C90C C91C 112.8(6) . . ?
C92C C91C C90C 111.5(6) . . ?
C91C C92C C93C 114.8(6) . . ?
C92C C93C C94C 110.3(6) . . ?
C95C C94C C93C 112.8(7) . . ?
C94C C95C C96C 111.0(7) . . ?
C97C C96C C95C 111.1(8) . . ?
C96C C97C C98C 109.8(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1A C7A 1.728(6) . ?
S1A C10A 1.737(6) . ?
S2A C9A 1.691(7) . ?
S2A C12A 1.745(6) . ?
S3A C26A 1.724(6) . ?
S3A C29A 1.727(8) . ?
S4A C28A 1.698(7) . ?
S4A C31A 1.760(6) . ?
F1A C18A 1.328(8) . ?
F2A C19A 1.340(8) . ?
F3A C37A 1.345(12) . ?
F4A C38A 1.339(10) . ?
O1A C15A 1.238(7) . ?
O2A C34A 1.216(8) . ?
N1A C8A 1.379(7) . ?
N1A C1A 1.392(7) . ?
N1A C45A 1.428(7) . ?
N2A C27A 1.383(7) . ?
N2A C6A 1.391(8) . ?
N2A C72A 1.504(7) . ?
N3A C24A 1.165(11) . ?
N4A C25A 1.151(10) . ?
N5A C43A 1.204(17) . ?
N6A C44A 1.162(12) . ?
C3A' C3A 1.492(9) . ?
C4A' C4A 1.494(9) . ?
C1A C6A 1.397(8) . ?
C1A C2A 1.442(9) . ?
C2A C7A 1.413(8) . ?
C2A C3A 1.434(9) . ?
C3A C4A 1.354(9) . ?
C4A C5A 1.438(9) . ?
C5A C26A 1.426(8) . ?
C5A C6A 1.449(9) . ?
C7A C8A 1.413(9) . ?
C8A C9A 1.411(8) . ?
C9A C10A 1.388(8) . ?
C10A C11A 1.404(8) . ?
C11A C12A 1.411(9) . ?
C11A C61A 1.520(8) . ?
C12A C13A 1.415(8) . ?
C13A C14A 1.350(9) . ?
C14A C15A 1.473(9) . ?
C14A C22A 1.477(8) . ?
C15A C16A 1.452(9) . ?
C16A C21A 1.388(8) . ?
C16A C17A 1.415(9) . ?
C17A C18A 1.367(9) . ?
C18A C19A 1.404(10) . ?
C19A C20A 1.319(10) . ?
C20A C21A 1.413(9) . ?
C21A C22A 1.493(10) . ?
C22A C23A 1.357(9) . ?
C23A C25A 1.418(9) . ?
C23A C24A 1.456(12) . ?
C26A C27A 1.391(9) . ?
C27A C28A 1.407(8) . ?
C28A C29A 1.407(9) . ?
C29A C30A 1.432(9) . ?
C30A C31A 1.387(10) . ?
C30A C88A 1.484(9) . ?
C31A C32A 1.423(9) . ?
C32A C33A 1.345(10) . ?
C33A C34A 1.451(11) . ?
C33A C41A 1.463(9) . ?
C34A C35A 1.516(11) . ?
C35A C36A 1.366(12) . ?
C35A C40A 1.412(11) . ?
C36A C37A 1.397(13) . ?
C37A C38A 1.330(16) . ?
C38A C39A 1.353(14) . ?
C39A C40A 1.391(12) . ?
C40A C41A 1.447(12) . ?
C41A C42A 1.342(12) . ?
C42A C44A 1.434(11) . ?
C42A C43A 1.455(17) . ?
C45A C46A 1.518(7) . ?
C46A C47A 1.444(8) . ?
C46A C53A 1.508(7) . ?
C47A C48A 1.495(8) . ?
C48A C49A 1.508(8) . ?
C49A C50A 1.534(9) . ?
C50A C51A 1.547(10) . ?
C51A C52A 1.524(10) . ?
C53A C54A 1.510(8) . ?
C54A C55A 1.530(7) . ?
C55A C56A 1.520(7) . ?
C56A C57A 1.530(7) . ?
C57A C58A 1.539(7) . ?
C58A C59A 1.524(8) . ?
C59A C60A 1.541(8) . ?
C61A C62A 1.496(7) . ?
C62A C63A 1.495(8) . ?
C63A C64A 1.532(8) . ?
C64A C65A 1.503(9) . ?
C65A C66A 1.521(9) . ?
C66A C67A 1.517(9) . ?
C67A C68A 1.527(9) . ?
C68A C69A 1.545(9) . ?
C69A C70A 1.549(10) . ?
C70A C71A 1.529(10) . ?
C72A C73A 1.527(6) . ?
C73A C74A 1.506(7) . ?
C73A C80A 1.518(6) . ?
C74A C75A 1.518(7) . ?
C75A C76A 1.537(7) . ?
C76A C77A 1.508(8) . ?
C77A C78A 1.540(8) . ?
C78A C79A 1.519(9) . ?
C80A C81A 1.513(7) . ?
C81A C82A 1.536(8) . ?
C82A C83A 1.540(9) . ?
C83A C84A 1.512(9) . ?
C84A C85A 1.559(9) . ?
C85A C86A 1.534(10) . ?
C86A C87A 1.533(10) . ?
C88A C89A 1.523(8) . ?
C89A C90A 1.538(8) . ?
C90A C91A 1.535(9) . ?
C91A C92A 1.544(9) . ?
C92A C93A 1.549(9) . ?
C93A C94A 1.549(9) . ?
C94A C95A 1.556(10) . ?
C95A C96A 1.530(9) . ?
C96A C97A 1.533(9) . ?
C97A C98A 1.538(9) . ?
S1B C7B 1.717(6) . ?
S1B C10B 1.752(6) . ?
S2B C9B 1.718(6) . ?
S2B C12B 1.748(8) . ?
S3B C26B 1.722(6) . ?
S3B C29B 1.741(6) . ?
S4B C28B 1.700(6) . ?
S4B C31B 1.753(6) . ?
F1B C18B 1.329(12) . ?
F2B C19B 1.394(11) . ?
F3B C37B 1.381(9) . ?
F4B C38B 1.348(8) . ?
O1B C15B 1.198(10) . ?
O2B C34B 1.222(8) . ?
N1B C8B 1.396(8) . ?
N1B C1B 1.403(7) . ?
N1B C45B 1.455(7) . ?
N2B C27B 1.381(8) . ?
N2B C6B 1.386(7) . ?
N2B C72B 1.457(6) . ?
N3B C24B 1.125(11) . ?
N4B C25B 1.134(12) . ?
N5B C43B 1.100(11) . ?
N6B C44B 1.103(10) . ?
C3B' C3B 1.514(8) . ?
C4B' C4B 1.527(7) . ?
C1B C6B 1.405(9) . ?
C1B C2B 1.443(7) . ?
C2B C3B 1.425(7) . ?
C2B C7B 1.431(9) . ?
C3B C4B 1.347(9) . ?
C4B C5B 1.417(7) . ?
C5B C26B 1.419(9) . ?
C5B C6B 1.446(7) . ?
C7B C8B 1.388(7) . ?
C8B C9B 1.399(9) . ?
C9B C10B 1.385(8) . ?
C10B C11B 1.395(9) . ?
C11B C12B 1.430(9) . ?
C11B C61B 1.465(9) . ?
C12B C13B 1.367(9) . ?
C13B C14B 1.400(10) . ?
C14B C15B 1.445(12) . ?
C14B C22B 1.473(10) . ?
C15B C16B 1.529(10) . ?
C16B C17B 1.340(12) . ?
C16B C21B 1.351(13) . ?
C17B C18B 1.366(12) . ?
C18B C19B 1.329(15) . ?
C19B C20B 1.317(14) . ?
C20B C21B 1.455(11) . ?
C21B C22B 1.510(12) . ?
C22B C23B 1.350(12) . ?
C23B C24B 1.405(13) . ?
C23B C25B 1.461(13) . ?
C26B C27B 1.401(7) . ?
C27B C28B 1.415(9) . ?
C28B C29B 1.408(8) . ?
C29B C30B 1.386(9) . ?
C30B C31B 1.424(7) . ?
C30B C88B 1.519(8) . ?
C31B C32B 1.389(9) . ?
C32B C33B 1.389(8) . ?
C33B C41B 1.452(9) . ?
C33B C34B 1.463(9) . ?
C34B C35B 1.468(9) . ?
C35B C40B 1.375(10) . ?
C35B C36B 1.379(9) . ?
C36B C37B 1.376(10) . ?
C37B C38B 1.331(12) . ?
C38B C39B 1.364(11) . ?
C39B C40B 1.416(9) . ?
C40B C41B 1.477(9) . ?
C41B C42B 1.374(10) . ?
C42B C44B 1.433(11) . ?
C42B C43B 1.495(12) . ?
C45B C46B 1.549(8) . ?
C46B C47B 1.513(8) . ?
C46B C53B 1.523(9) . ?
C47B C48B 1.519(9) . ?
C48B C49B 1.575(9) . ?
C49B C50B 1.527(9) . ?
C50B C51B 1.552(9) . ?
C51B C52B 1.538(10) . ?
C53B C54B 1.513(8) . ?
C54B C55B 1.544(9) . ?
C55B C56B 1.542(9) . ?
C56B C57B 1.547(10) . ?
C57B C58B 1.539(10) . ?
C58B C59B 1.539(9) . ?
C59B C60B 1.542(10) . ?
C61B C62B 1.477(8) . ?
C62B C63B 1.550(8) . ?
C63B C64B 1.511(9) . ?
C64B C65B 1.545(9) . ?
C65B C66B 1.544(10) . ?
C66B C67B 1.557(10) . ?
C67B C68B 1.513(9) . ?
C68B C69B 1.536(9) . ?
C69B C70B 1.551(9) . ?
C70B C71B 1.506(9) . ?
C72B C73B 1.494(7) . ?
C73B C74B 1.473(9) . ?
C73B C80B 1.510(8) . ?
C74B C75B 1.489(9) . ?
C75B C76B 1.525(8) . ?
C76B C77B 1.529(10) . ?
C77B C78B 1.533(10) . ?
C78B C79B 1.538(10) . ?
C80B C81B 1.522(9) . ?
C81B C82B 1.543(9) . ?
C82B C83B 1.542(9) . ?
C83B C84B 1.536(9) . ?
C84B C85B 1.519(9) . ?
C85B C86B 1.546(10) . ?
C86B C87B 1.545(10) . ?
C88B C89B 1.551(7) . ?
C89B C90B 1.525(7) . ?
C90B C91B 1.547(8) . ?
C91B C92B 1.500(9) . ?
C92B C93B 1.557(9) . ?
C93B C94B 1.536(9) . ?
C94B C95B 1.531(9) . ?
C95B C96B 1.543(9) . ?
C96B C97B 1.531(10) . ?
C97B C98B 1.532(10) . ?
S1C C10C 1.721(8) . ?
S1C C7C 1.739(8) . ?
S2C C9C 1.714(8) . ?
S2C C12C 1.763(10) . ?
S3C C26C 1.745(7) . ?
S3C C29C 1.769(10) . ?
S4C C28C 1.644(9) . ?
S4C C31C 1.746(9) . ?
F1C C18C 1.279(13) . ?
F2C C19C 1.407(13) . ?
F3C C37C 1.229(11) . ?
F4C C38C 1.297(9) . ?
O1C C15C 1.315(12) . ?
O2C C34C 1.222(12) . ?
N1C C8C 1.377(9) . ?
N1C C1C 1.403(9) . ?
N1C C45C 1.466(9) . ?
N2C C27C 1.372(9) . ?
N2C C6C 1.385(9) . ?
N2C C72C 1.472(10) . ?
N3C C24C 1.146(8) . ?
N4C C25C 1.167(8) . ?
N5C C43C 1.104(8) . ?
N6C C44C 1.155(8) . ?
C3C' C3C 1.444(13) . ?
C4C' C4C 1.491(11) . ?
C1C C2C 1.405(11) . ?
C1C C6C 1.422(10) . ?
C2C C7C 1.387(10) . ?
C2C C3C 1.453(10) . ?
C3C C4C 1.382(11) . ?
C4C C5C 1.414(12) . ?
C5C C6C 1.406(10) . ?
C5C C26C 1.421(10) . ?
C7C C8C 1.389(10) . ?
C8C C9C 1.432(9) . ?
C9C C10C 1.380(11) . ?
C10C C11C 1.416(11) . ?
C11C C12C 1.372(13) . ?
C11C C61C 1.542(14) . ?
C12C C13C 1.376(11) . ?
C13C C14C 1.264(12) . ?
C14C C15C 1.459(8) . ?
C14C C22C 1.542(8) . ?
C15C C16C 1.513(8) . ?
C16C C17C 1.372(9) . ?
C16C C21C 1.372(8) . ?
C17C C18C 1.410(9) . ?
C18C C19C 1.364(9) . ?
C19C C20C 1.372(9) . ?
C20C C21C 1.410(8) . ?
C21C C22C 1.470(8) . ?
C22C C23C 1.338(8) . ?
C23C C24C 1.386(8) . ?
C23C C25C 1.459(8) . ?
C26C C27C 1.364(11) . ?
C27C C28C 1.473(11) . ?
C28C C29C 1.403(11) . ?
C29C C30C 1.391(10) . ?
C30C C31C 1.370(12) . ?
C30C C88C 1.509(10) . ?
C31C C32C 1.417(11) . ?
C32C C33C 1.349(12) . ?
C33C C34C 1.419(14) . ?
C33C C41C 1.501(12) . ?
C34C C35C 1.495(11) . ?
C35C C36C 1.3900 . ?
C35C C40C 1.3900 . ?
C36C C37C 1.3900 . ?
C37C C38C 1.3900 . ?
C38C C39C 1.3900 . ?
C39C C40C 1.3900 . ?
C40C C41C 1.492(12) . ?
C41C C42C 1.342(8) . ?
C42C C43C 1.380(8) . ?
C42C C44C 1.435(8) . ?
C45C C46C 1.530(7) . ?
C46C C53C 1.511(7) . ?
C46C C47C 1.520(7) . ?
C47C C48C 1.524(7) . ?
C48C C49C 1.535(8) . ?
C49C C50C 1.528(8) . ?
C50C C51C 1.535(9) . ?
C51C C52C 1.533(10) . ?
C53C C54C 1.502(7) . ?
C54C C55C 1.515(7) . ?
C55C C56C 1.494(8) . ?
C56C C57C 1.541(8) . ?
C57C C58C 1.527(9) . ?
C58C C59C 1.547(10) . ?
C59C C60C 1.545(10) . ?
C61C C62C 1.561(9) . ?
C62C C63C 1.478(9) . ?
C63C C64C 1.515(9) . ?
C64C C65C 1.534(9) . ?
C65C C66C 1.561(9) . ?
C66C C67C 1.524(10) . ?
C67C C68C 1.539(9) . ?
C68C C69C 1.513(9) . ?
C69C C70C 1.531(9) . ?
C70C C71C 1.544(9) . ?
C72C C73C 1.500(8) . ?
C73C C80C 1.503(8) . ?
C73C C74C 1.506(8) . ?
C74C C75C 1.508(8) . ?
C75C C76C 1.510(8) . ?
C76C C77C 1.515(9) . ?
C77C C78C 1.539(9) . ?
C78C C79C 1.547(10) . ?
C80C C81C 1.526(8) . ?
C81C C82C 1.545(9) . ?
C82C C83C 1.509(9) . ?
C83C C84C 1.518(9) . ?
C84C C85C 1.534(9) . ?
C85C C86C 1.553(10) . ?
C86C C87C 1.557(9) . ?
C88C C89C 1.543(8) . ?
C89C C90C 1.514(7) . ?
C90C C91C 1.524(7) . ?
C91C C92C 1.513(7) . ?
C92C C93C 1.518(7) . ?
C93C C94C 1.534(8) . ?
C94C C95C 1.519(8) . ?
C95C C96C 1.543(8) . ?
C96C C97C 1.518(9) . ?
C97C C98C 1.547(9) . ?
