#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:31:53 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302481 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/55/1575529.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_1575529
loop_
_publ_author_name
'Wang, Yan-Bo'
'Xue, Yung-Jing'
'Hung, Chieh-Ming'
'Huang, Kuo-Hsiu'
'Jiang, Bing-Huang'
'Tsai, Chia-Lin'
'Huang, Yu-Chi'
'Chen, Hong-Yi'
'Yang, Shang-Da'
'Chien, Su-Ying'
'Chen, Chih-Ping'
'Chou, Pi-Tai'
'Cheng, Yen-Ju'
_publ_section_title
;
 Effect of halogen/chalcogen substitution on the dielectric constant of
 asymmetric acceptor alloy to improve the efficiency and stability of
 inverted organic photovoltaics.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              17391
_journal_page_last               17407
_journal_paper_doi               10.1039/d5sc04976h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C98 H119 Br F4 N6 O2 S4'
_chemical_formula_weight         1697.14
_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
;
2025-05-19 deposited with the CCDC.	2025-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                92.4978(11)
_cell_angle_beta                 91.3722(11)
_cell_angle_gamma                103.5623(13)
_cell_formula_units_Z            6
_cell_length_a                   21.2852(5)
_cell_length_b                   21.6188(6)
_cell_length_c                   32.1696(7)
_cell_measurement_reflns_used    21821
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.47
_cell_measurement_theta_min      2.50
_cell_volume                     14367.8(6)
_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 0.995
_diffrn_measured_fraction_theta_max 0.992
_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  0.0555
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            86412
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         2.500
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.6454
_exptl_absorpt_correction_T_min  0.3335
_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    1.177
_exptl_crystal_description       Lath
_exptl_crystal_F_000             5400
_exptl_crystal_size_max          0.583
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.124
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.00088(13)
_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   1.661
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2681
_refine_ls_number_reflns         54069
_refine_ls_number_restraints     1116
_refine_ls_restrained_S_all      1.736
_refine_ls_R_factor_all          0.2729
_refine_ls_R_factor_gt           0.1947
_refine_ls_shift/su_max          0.056
_refine_ls_shift/su_mean         0.003
_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          0.4820
_refine_ls_wR_factor_ref         0.5356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22689
_reflns_number_total             54069
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04976h2.cif
_cod_data_source_block           ic22607_sq
_cod_depositor_comments
'Adding full bibliography for 1575527--1575529.cif.'
_cod_database_code               1575529
_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   0.412
_shelx_estimated_absorpt_t_max   0.803
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
Br1A Br 0.19972(11) -0.53853(9) 1.42588(6) 0.1182(6) Uani 0.6321(19) 1 d . . P A
1
Br2A Br 0.14752(19) -0.55164(16) 1.52306(10) 0.1182(6) Uani 0.3679(19) 1 d . . P
A 2
S1A S 0.27275(13) -0.41860(13) 1.36141(7) 0.0947(7) Uani 1 1 d . . . . .
S2A S 0.36345(11) -0.22310(12) 1.36471(6) 0.0878(7) Uani 1 1 d . . . . .
S3A S 0.14227(13) -0.45490(12) 1.61042(7) 0.0962(7) Uani 1 1 d . . . . .
S4A S 0.18218(11) -0.26196(12) 1.65143(6) 0.0876(7) Uani 1 1 d . . . . .
O1A O 0.4057(3) -0.1022(3) 1.3402(2) 0.104(2) Uani 1 1 d . . . . .
O2A O 0.1845(3) -0.1518(3) 1.69643(18) 0.104(2) Uani 1 1 d . . . . .
N1A N 0.2968(3) -0.2997(3) 1.45785(19) 0.0802(18) Uani 1 1 d . . . . .
N2A N 0.2320(3) -0.3116(3) 1.5498(2) 0.0827(19) Uani 1 1 d . . . . .
C1A C 0.2603(4) -0.3522(5) 1.4782(3) 0.082(2) Uani 1 1 d . . . . .
C2A C 0.2452(4) -0.4077(5) 1.4507(3) 0.084(2) Uani 1 1 d . . . . .
C3A C 0.2112(5) -0.4665(5) 1.4641(3) 0.095(3) Uani 1 1 d . . . . .
H3A H 0.203154 -0.503103 1.445529 0.114 Uiso 0.3679(19) 1 calc R U P A 2
C4A C 0.1898(5) -0.4718(5) 1.5033(3) 0.096(3) Uani 1 1 d . . . . .
H4A H 0.167339 -0.512064 1.512190 0.115 Uiso 0.6321(19) 1 calc R U P A 1
C5A C 0.2004(4) -0.4195(4) 1.5301(3) 0.082(2) Uani 1 1 d . . . . .
C6A C 0.2348(4) -0.3557(5) 1.5179(3) 0.087(3) Uani 1 1 d . . . . .
C7A C 0.2709(5) -0.3878(5) 1.4122(3) 0.090(3) Uani 1 1 d . . . . .
C8A C 0.3018(4) -0.3229(5) 1.4168(3) 0.087(2) Uani 1 1 d . . . . .
C9A C 0.3265(4) -0.2978(4) 1.3798(2) 0.078(2) Uani 1 1 d . . . . .
C10A C 0.3162(4) -0.3421(5) 1.3478(3) 0.088(3) Uani 1 1 d . . . . .
C11A C 0.3346(5) -0.3192(5) 1.3080(3) 0.093(3) Uani 1 1 d D . . . .
C12A C 0.3633(4) -0.2542(6) 1.3120(3) 0.091(3) Uani 1 1 d . . . . .
C13A C 0.3872(5) -0.2173(6) 1.2800(3) 0.098(3) Uani 1 1 d . . . . .
H13A H 0.384487 -0.242825 1.254869 0.117 Uiso 1 1 calc R U . . .
C14A C 0.4142(4) -0.1545(6) 1.2729(3) 0.089(3) Uani 1 1 d . . . . .
C15A C 0.4175(4) -0.1026(5) 1.3025(3) 0.095(3) Uani 1 1 d . . . . .
C16A C 0.4415(4) -0.0423(7) 1.2820(3) 0.101(3) Uani 1 1 d . . . . .
C17A C 0.4508(5) 0.0183(7) 1.2978(4) 0.114(4) Uani 1 1 d . . . . .
H17A H 0.440589 0.028542 1.325431 0.137 Uiso 1 1 calc R U . . .
C18A C 0.4763(5) 0.0639(7) 1.2703(5) 0.122(4) Uani 1 1 d . . . . .
C19A C 0.4896(5) 0.0534(7) 1.2328(5) 0.115(4) Uani 1 1 d . . . . .
C20A C 0.4806(5) -0.0034(6) 1.2169(3) 0.102(3) Uani 1 1 d . U . . .
H20A H 0.491786 -0.009774 1.188884 0.122 Uiso 1 1 calc R U . . .
C21A C 0.4538(4) -0.0584(6) 1.2407(3) 0.099(3) Uani 1 1 d . U . . .
C22A C 0.4395(4) -0.1248(5) 1.2339(3) 0.093(3) Uani 1 1 d . U . . .
C23A C 0.4464(5) -0.1572(6) 1.1973(3) 0.106(3) Uani 1 1 d D U . . .
C24A C 0.4346(7) -0.2243(7) 1.1885(4) 0.128(4) Uani 1 1 d D U . . .
C25A C 0.4697(6) -0.1311(6) 1.1591(3) 0.135(5) Uani 1 1 d D . . . .
F1A F 0.4860(4) 0.1280(5) 1.2873(3) 0.159(3) Uani 1 1 d . . . . .
F2A F 0.5151(3) 0.1027(4) 1.2089(3) 0.151(3) Uani 1 1 d . . . . .
N3A N 0.4217(8) -0.2764(8) 1.1849(4) 0.174(5) Uani 1 1 d . . . . .
N4A N 0.4896(6) -0.1040(7) 1.1312(3) 0.166(5) Uani 1 1 d . . . . .
C26A C 0.1810(4) -0.4101(5) 1.5720(3) 0.089(3) Uani 1 1 d . . . . .
C27A C 0.1989(4) -0.3449(4) 1.5823(2) 0.081(2) Uani 1 1 d . . . . .
C28A C 0.1793(4) -0.3305(5) 1.6207(3) 0.091(3) Uani 1 1 d . . . . .
C29A C 0.1499(4) -0.3843(4) 1.6419(3) 0.084(2) Uani 1 1 d . . . . .
C30A C 0.1296(4) -0.3739(5) 1.6811(3) 0.089(3) Uani 1 1 d . . . . .
C31A C 0.1435(4) -0.3072(5) 1.6910(2) 0.094(3) Uani 1 1 d . . . . .
C32A C 0.1282(4) -0.2808(5) 1.7299(3) 0.097(3) Uani 1 1 d . . . . .
H32A H 0.109001 -0.313680 1.747451 0.116 Uiso 1 1 calc R U . . .
C33A C 0.1327(4) -0.2240(5) 1.7488(2) 0.086(3) Uani 1 1 d . . . . .
C34A C 0.1639(4) -0.1628(5) 1.7313(3) 0.086(2) Uani 1 1 d . . . . .
C35A C 0.1657(4) -0.1116(5) 1.7627(3) 0.087(3) Uani 1 1 d . . . . .
C36A C 0.1898(4) -0.0482(5) 1.7593(3) 0.089(3) Uani 1 1 d . . . . .
H36A H 0.209106 -0.031965 1.734514 0.107 Uiso 1 1 calc R U . . .
C37A C 0.1852(5) -0.0064(6) 1.7943(3) 0.094(3) Uani 1 1 d . . . . .
C38A C 0.1598(5) -0.0320(6) 1.8296(3) 0.097(3) Uani 1 1 d . . . . .
C39A C 0.1377(5) -0.0926(6) 1.8339(3) 0.112(4) Uani 1 1 d . . . . .
H39A H 0.120962 -0.107173 1.859795 0.135 Uiso 1 1 calc R U . . .
C40A C 0.1382(4) -0.1394(5) 1.7989(2) 0.087(2) Uani 1 1 d . . . . .
C41A C 0.1165(4) -0.2090(5) 1.7915(3) 0.090(3) Uani 1 1 d . . . . .
C42A C 0.0826(5) -0.2487(5) 1.8186(2) 0.092(3) Uani 1 1 d D . . . .
C43A C 0.0533(5) -0.3162(6) 1.8104(3) 0.115(4) Uani 1 1 d D . . . .
C44A C 0.0630(6) -0.2305(5) 1.8587(3) 0.119(4) Uani 1 1 d D . . . .
F3A F 0.2043(3) 0.0538(3) 1.79219(18) 0.1111(17) Uani 1 1 d . . . . .
F4A F 0.1562(3) 0.0058(3) 1.86198(17) 0.1168(18) Uani 1 1 d . . . . .
N5A N 0.0346(6) -0.3714(6) 1.8035(3) 0.150(5) Uani 1 1 d . . . . .
N6A N 0.0488(7) -0.2119(6) 1.8903(3) 0.162(5) Uani 1 1 d . . . . .
C45A C 0.3498(4) -0.2505(4) 1.4748(3) 0.101(3) Uani 1 1 d D . . . .
H45A H 0.331798 -0.216497 1.487973 0.121 Uiso 1 1 calc R U . . .
H45B H 0.375865 -0.231820 1.451362 0.121 Uiso 1 1 calc R U . . .
C46A C 0.3954(4) -0.2697(5) 1.5068(3) 0.128(4) Uani 1 1 d D . . . .
H46A H 0.367935 -0.285078 1.530745 0.154 Uiso 1 1 calc R U . . .
C47A C 0.4445(5) -0.2091(6) 1.5239(4) 0.144(5) Uani 1 1 d D . . . .
H47A H 0.470768 -0.188642 1.501121 0.173 Uiso 1 1 calc R U . . .
H47B H 0.421328 -0.178382 1.536233 0.173 Uiso 1 1 calc R U . . .
C48A C 0.4883(9) -0.2279(7) 1.5572(6) 0.235(6) Uani 1 1 d D U . . .
H48A H 0.517311 -0.251994 1.543939 0.282 Uiso 1 1 calc R U . . .
H48B H 0.461645 -0.255502 1.577104 0.282 Uiso 1 1 calc R U . . .
C49A C 0.5290(10) -0.1672(8) 1.5807(7) 0.278(8) Uani 1 1 d D U . . .
H49A H 0.500356 -0.142027 1.593322 0.333 Uiso 1 1 calc R U . . .
H49B H 0.557442 -0.140236 1.561245 0.333 Uiso 1 1 calc R U . . .
C50A C 0.5699(8) -0.1893(8) 1.6148(5) 0.235(6) Uani 1 1 d D U . . .
H50A H 0.543433 -0.201256 1.639402 0.282 Uiso 1 1 calc R U . . .
H50B H 0.584468 -0.227075 1.604250 0.282 Uiso 1 1 calc R U . . .
C51A C 0.6284(9) -0.1353(8) 1.6273(7) 0.278(8) Uani 1 1 d D U . . .
H51A H 0.614839 -0.102240 1.644778 0.333 Uiso 1 1 calc R U . . .
H51B H 0.648210 -0.115408 1.602125 0.333 Uiso 1 1 calc R U . . .
C52A C 0.6784(8) -0.1627(11) 1.6520(7) 0.300 Uiso 1 1 d D U . . .
H52A H 0.716142 -0.128332 1.660116 0.450 Uiso 1 1 calc R U . . .
H52B H 0.658608 -0.182021 1.676976 0.450 Uiso 1 1 calc R U . . .
H52C H 0.691883 -0.195151 1.634445 0.450 Uiso 1 1 calc R U . . .
C53A C 0.4188(5) -0.3274(5) 1.4901(3) 0.140(5) Uani 1 1 d D . . . .
H53A H 0.381323 -0.361785 1.480219 0.168 Uiso 1 1 calc R U . . .
H53B H 0.442253 -0.343620 1.512488 0.168 Uiso 1 1 calc R U . . .
C54A C 0.4640(7) -0.3074(6) 1.4538(4) 0.185(6) Uani 1 1 d D U . . .
H54A H 0.498156 -0.269062 1.462422 0.222 Uiso 1 1 calc R U . . .
H54B H 0.439188 -0.297343 1.429668 0.222 Uiso 1 1 calc R U . . .
C55A C 0.4947(6) -0.3634(7) 1.4419(4) 0.172(6) Uani 1 1 d D . . . .
H55A H 0.532930 -0.348226 1.424957 0.206 Uiso 1 1 calc R U . . .
H55B H 0.509043 -0.380969 1.467424 0.206 Uiso 1 1 calc R U . . .
C56A C 0.4446(7) -0.4153(7) 1.4170(5) 0.193(8) Uani 1 1 d D . . . .
H56A H 0.407669 -0.432721 1.434641 0.232 Uiso 1 1 calc R U . . .
H56B H 0.428016 -0.397158 1.392515 0.232 Uiso 1 1 calc R U . . .
C57A C 0.4773(10) -0.4685(7) 1.4029(5) 0.243(10) Uani 1 1 d D U . . .
H57A H 0.446324 -0.510424 1.403642 0.292 Uiso 1 1 calc R U . . .
H57B H 0.514643 -0.468423 1.421882 0.292 Uiso 1 1 calc R U . . .
C58A C 0.5002(12) -0.4569(9) 1.3583(5) 0.300 Uiso 1 1 d D U . . .
H58A H 0.528314 -0.413490 1.357103 0.360 Uiso 1 1 calc R U . . .
H58B H 0.462577 -0.460637 1.338936 0.360 Uiso 1 1 calc R U . . .
C59A C 0.5381(9) -0.5069(11) 1.3458(7) 0.300 Uiso 1 1 d D U . . .
H59A H 0.560519 -0.518426 1.370614 0.360 Uiso 1 1 calc R U . . .
H59B H 0.571022 -0.489502 1.325475 0.360 Uiso 1 1 calc R U . . .
C60A C 0.4897(13) -0.5664(10) 1.3263(8) 0.300 Uiso 1 1 d D U . . .
H60A H 0.512990 -0.598884 1.318086 0.450 Uiso 1 1 calc R U . . .
H60B H 0.457505 -0.583467 1.346666 0.450 Uiso 1 1 calc R U . . .
H60C H 0.467972 -0.554643 1.301681 0.450 Uiso 1 1 calc R U . . .
C61A C 0.3252(5) -0.3616(5) 1.2702(3) 0.103(3) Uani 1 1 d D . . . .
H61A H 0.323026 -0.336025 1.245628 0.124 Uiso 1 1 calc R U . . .
H61B H 0.283255 -0.393068 1.271363 0.124 Uiso 1 1 calc R U . . .
C62A C 0.3787(6) -0.3975(6) 1.2642(3) 0.138(4) Uani 1 1 d D . . . .
H62A H 0.421267 -0.366661 1.264247 0.166 Uiso 1 1 calc R U . . .
H62B H 0.379340 -0.425781 1.287547 0.166 Uiso 1 1 calc R U . . .
C63A C 0.3669(8) -0.4368(7) 1.2233(4) 0.184(7) Uani 1 1 d D . . . .
H63A H 0.371396 -0.407954 1.199878 0.221 Uiso 1 1 calc R U . . .
H63B H 0.322275 -0.463673 1.221942 0.221 Uiso 1 1 calc R U . . .
C64A C 0.4154(11) -0.4796(12) 1.2189(7) 0.351(19) Uani 1 1 d D . . . .
H64A H 0.459865 -0.453235 1.216504 0.421 Uiso 1 1 calc R U . . .
H64B H 0.414461 -0.505794 1.243423 0.421 Uiso 1 1 calc R U . . .
C65A C 0.3946(9) -0.5223(8) 1.1793(5) 0.300 Uiso 1 1 d D U . . .
H65A H 0.347520 -0.541381 1.179790 0.360 Uiso 1 1 calc R U . . .
H65B H 0.402351 -0.495743 1.154775 0.360 Uiso 1 1 calc R U . . .
C66A C 0.4296(11) -0.5748(8) 1.1744(5) 0.300 Uiso 1 1 d D U . . .
H66A H 0.413476 -0.607460 1.194746 0.360 Uiso 1 1 calc R U . . .
H66B H 0.476304 -0.557246 1.180686 0.360 Uiso 1 1 calc R U . . .
C67A C 0.4204(11) -0.6064(7) 1.1303(5) 0.300 Uiso 1 1 d D U . . .
H67A H 0.463040 -0.599139 1.117314 0.360 Uiso 1 1 calc R U . . .
H67B H 0.404151 -0.652961 1.132380 0.360 Uiso 1 1 calc R U . . .
C68A C 0.3749(8) -0.5826(9) 1.1027(5) 0.300 Uiso 1 1 d D U . . .
H68A H 0.341351 -0.571041 1.120214 0.360 Uiso 1 1 calc R U . . .
H68B H 0.352944 -0.618096 1.083151 0.360 Uiso 1 1 calc R U . . .
C69A C 0.4037(8) -0.5264(10) 1.0778(5) 0.300 Uiso 1 1 d D U . . .
H69A H 0.376814 -0.494894 1.080180 0.360 Uiso 1 1 calc R U . . .
H69B H 0.403088 -0.540711 1.048052 0.360 Uiso 1 1 calc R U . . .
C70A C 0.4738(9) -0.4940(7) 1.0921(6) 0.300 Uiso 1 1 d D U . . .
H70A H 0.482058 -0.504164 1.121178 0.360 Uiso 1 1 calc R U . . .
H70B H 0.481381 -0.447226 1.090795 0.360 Uiso 1 1 calc R U . . .
C71A C 0.5192(7) -0.5199(10) 1.0625(5) 0.300 Uiso 1 1 d D U . . .
H71A H 0.564295 -0.500241 1.070727 0.450 Uiso 1 1 calc R U . . .
H71B H 0.511258 -0.566218 1.064106 0.450 Uiso 1 1 calc R U . . .
H71C H 0.510584 -0.509525 1.033853 0.450 Uiso 1 1 calc R U . . .
C72A C 0.2480(4) -0.2415(4) 1.5533(3) 0.110(3) Uani 1 1 d D . . . .
H72A H 0.290375 -0.225924 1.540593 0.132 Uiso 1 1 calc R U . . .
H72B H 0.253407 -0.228030 1.583212 0.132 Uiso 1 1 calc R U . . .
C73A C 0.2000(6) -0.2082(4) 1.5335(4) 0.188(6) Uani 1 1 d D U . . .
H73A H 0.217838 -0.209979 1.505153 0.225 Uiso 1 1 calc R U . . .
C74A C 0.1364(5) -0.2548(6) 1.5212(6) 0.222(8) Uani 1 1 d D U . . .
H74A H 0.114608 -0.272211 1.546495 0.266 Uiso 1 1 calc R U . . .
H74B H 0.144606 -0.290654 1.503723 0.266 Uiso 1 1 calc R U . . .
C75A C 0.0930(6) -0.2205(7) 1.4971(5) 0.244(7) Uani 1 1 d D U . . .
H75A H 0.102334 -0.175224 1.507037 0.293 Uiso 1 1 calc R U . . .
H75B H 0.102527 -0.222213 1.467139 0.293 Uiso 1 1 calc R U . . .
C76A C 0.0222(6) -0.2513(6) 1.5028(6) 0.244(7) Uani 1 1 d D U . . .
H76A H 0.008429 -0.233592 1.528996 0.293 Uiso 1 1 calc R U . . .
H76B H -0.003702 -0.239881 1.479591 0.293 Uiso 1 1 calc R U . . .
C77A C 0.0081(6) -0.3220(6) 1.5041(4) 0.300 Uiso 1 1 d D U . . .
H77A H 0.048106 -0.335665 1.497469 0.360 Uiso 1 1 calc R U . . .
H77B H -0.002383 -0.333408 1.532985 0.360 Uiso 1 1 calc R U . . .
C78A C -0.0450(5) -0.3594(7) 1.4760(5) 0.300 Uiso 1 1 d D U . . .
H78A H -0.086571 -0.352876 1.486164 0.360 Uiso 1 1 calc R U . . .
H78B H -0.045793 -0.405185 1.477842 0.360 Uiso 1 1 calc R U . . .
C79A C -0.0404(7) -0.3433(9) 1.4306(5) 0.300 Uiso 1 1 d D U . . .
H79A H -0.077240 -0.370275 1.414617 0.450 Uiso 1 1 calc R U . . .
H79B H -0.040921 -0.298437 1.428153 0.450 Uiso 1 1 calc R U . . .
H79C H -0.000047 -0.350870 1.419811 0.450 Uiso 1 1 calc R U . . .
C80A C 0.2242(8) -0.1355(4) 1.5395(3) 0.171(6) Uani 1 1 d D U . . .
H80A H 0.269138 -0.122708 1.530016 0.205 Uiso 1 1 calc R U . . .
H80B H 0.196953 -0.114804 1.522036 0.205 Uiso 1 1 calc R U . . .
C81A C 0.2223(6) -0.1126(4) 1.5848(3) 0.125(4) Uani 1 1 d D . . . .
H81A H 0.256887 -0.124819 1.601429 0.151 Uiso 1 1 calc R U . . .
H81B H 0.180182 -0.132922 1.596347 0.151 Uiso 1 1 calc R U . . .
C82A C 0.2320(8) -0.0400(4) 1.5876(3) 0.148(5) Uani 1 1 d D . . . .
H82A H 0.272633 -0.020369 1.574018 0.178 Uiso 1 1 calc R U . . .
H82B H 0.195909 -0.028519 1.572146 0.178 Uiso 1 1 calc R U . . .
C83A C 0.2350(6) -0.0133(4) 1.6322(3) 0.136(4) Uani 1 1 d D . . . .
H83A H 0.270542 -0.025304 1.647854 0.163 Uiso 1 1 calc R U . . .
H83B H 0.193964 -0.031820 1.645599 0.163 Uiso 1 1 calc R U . . .
C84A C 0.2463(6) 0.0592(4) 1.6336(3) 0.131(4) Uani 1 1 d D . . . .
H84A H 0.289373 0.077840 1.622777 0.157 Uiso 1 1 calc R U . . .
H84B H 0.213372 0.071234 1.615390 0.157 Uiso 1 1 calc R U . . .
C85A C 0.2424(6) 0.0865(5) 1.6778(4) 0.144(5) Uani 1 1 d D . . . .
H85A H 0.197987 0.071389 1.687617 0.173 Uiso 1 1 calc R U . . .
H85B H 0.272241 0.071024 1.696630 0.173 Uiso 1 1 calc R U . . .
C86A C 0.2603(8) 0.1591(5) 1.6795(4) 0.180(6) Uani 1 1 d D . . . .
H86A H 0.231135 0.174779 1.660361 0.216 Uiso 1 1 calc R U . . .
H86B H 0.305177 0.174438 1.670445 0.216 Uiso 1 1 calc R U . . .
C87A C 0.2547(10) 0.1856(7) 1.7242(5) 0.230(9) Uani 1 1 d D U . . .
H87A H 0.266310 0.232249 1.724874 0.345 Uiso 1 1 calc R U . . .
H87B H 0.210142 0.170830 1.732983 0.345 Uiso 1 1 calc R U . . .
H87C H 0.284052 0.170490 1.743049 0.345 Uiso 1 1 calc R U . . .
C88A C 0.1021(4) -0.4260(5) 1.7088(3) 0.101(3) Uani 1 1 d D . . . .
H88A H 0.071085 -0.459973 1.692290 0.121 Uiso 1 1 calc R U . . .
H88B H 0.077782 -0.409072 1.730664 0.121 Uiso 1 1 calc R U . . .
C89A C 0.1530(6) -0.4552(5) 1.7298(4) 0.154(5) Uani 1 1 d D U . . .
H89A H 0.179217 -0.470299 1.708284 0.184 Uiso 1 1 calc R U . . .
H89B H 0.131233 -0.492259 1.745362 0.184 Uiso 1 1 calc R U . . .
C90A C 0.1969(7) -0.4055(6) 1.7596(4) 0.184(6) Uani 1 1 d D U . . .
H90A H 0.171775 -0.393509 1.782802 0.221 Uiso 1 1 calc R U . . .
H90B H 0.215815 -0.366700 1.744683 0.221 Uiso 1 1 calc R U . . .
C91A C 0.2513(7) -0.4352(11) 1.7765(5) 0.290(13) Uani 1 1 d D U . . .
H91A H 0.291077 -0.401609 1.783062 0.347 Uiso 1 1 calc R U . . .
H91B H 0.261172 -0.466097 1.755525 0.347 Uiso 1 1 calc R U . . .
C92A C 0.2267(8) -0.4693(9) 1.8164(6) 0.300 Uiso 1 1 d D U . . .
H92A H 0.195511 -0.448192 1.830082 0.360 Uiso 1 1 calc R U . . .
H92B H 0.204818 -0.514362 1.809419 0.360 Uiso 1 1 calc R U . . .
C93A C 0.2864(9) -0.4652(11) 1.8456(6) 0.300 Uiso 1 1 d D U . . .
H93A H 0.320193 -0.480397 1.830369 0.360 Uiso 1 1 calc R U . . .
H93B H 0.304423 -0.420475 1.855673 0.360 Uiso 1 1 calc R U . . .
C94A C 0.2651(8) -0.5068(8) 1.8824(4) 0.300 Uiso 1 1 d D U . . .
H94A H 0.230869 -0.544750 1.873188 0.360 Uiso 1 1 calc R U . . .
H94B H 0.247701 -0.482474 1.904266 0.360 Uiso 1 1 calc R U . . .
C95A C 0.3251(9) -0.5277(8) 1.9000(7) 0.300 Uiso 1 1 d D U . . .
H95A H 0.363860 -0.507986 1.884598 0.360 Uiso 1 1 calc R U . . .
H95B H 0.333039 -0.513638 1.929735 0.360 Uiso 1 1 calc R U . . .
C96A C 0.3123(10) -0.6003(8) 1.8951(6) 0.300 Uiso 1 1 d D U . . .
H96A H 0.302738 -0.614326 1.865479 0.360 Uiso 1 1 calc R U . . .
H96B H 0.274376 -0.619870 1.911270 0.360 Uiso 1 1 calc R U . . .
C97A C 0.3719(11) -0.6220(10) 1.9109(7) 0.300 Uiso 1 1 d D U . . .
H97A H 0.411355 -0.596478 1.898636 0.360 Uiso 1 1 calc R U . . .
H97B H 0.367816 -0.667353 1.902303 0.360 Uiso 1 1 calc R U . . .
C98A C 0.3774(10) -0.6132(9) 1.9586(6) 0.300 Uiso 1 1 d D U . . .
H98A H 0.415385 -0.626925 1.968913 0.450 Uiso 1 1 calc R U . . .
H98B H 0.381830 -0.568124 1.966904 0.450 Uiso 1 1 calc R U . . .
H98C H 0.338413 -0.638800 1.970560 0.450 Uiso 1 1 calc R U . . .
Br1B Br 0.01655(8) -0.53792(8) 1.45052(4) 0.1009(5) Uani 0.6641(16) 1 d . . P B
1
Br2B Br 0.07343(16) -0.38579(16) 1.44731(8) 0.1009(5) Uani 0.3359(16) 1 d D . P
B 2
S1B S -0.00601(12) -0.67445(12) 1.38543(6) 0.0910(7) Uani 1 1 d . . . . .
S2B S 0.03840(11) -0.73791(12) 1.26659(7) 0.0890(7) Uani 1 1 d . . . . .
S3B S 0.16118(12) -0.27524(12) 1.37937(7) 0.0893(7) Uani 1 1 d . . . . .
S4B S 0.20910(11) -0.25935(13) 1.25378(7) 0.0897(7) Uani 1 1 d . . . . .
O1B O 0.0510(4) -0.8150(4) 1.2001(2) 0.114(2) Uani 1 1 d . . . . .
O2B O 0.2699(4) -0.2147(5) 1.1843(2) 0.122(2) Uani 1 1 d . . . . .
N1B N 0.0734(3) -0.5661(4) 1.29979(19) 0.086(2) Uani 1 1 d . . . . .
N2B N 0.1263(3) -0.4088(4) 1.29485(18) 0.0816(19) Uani 1 1 d . . . . .
C1B C 0.0759(4) -0.5157(4) 1.3270(2) 0.081(2) Uani 1 1 d . . . . .
C2B C 0.0488(4) -0.5425(5) 1.3659(2) 0.080(2) Uani 1 1 d . . . . .
C3B C 0.0482(5) -0.5021(5) 1.4008(3) 0.089(3) Uani 1 1 d . . . . .
H3B H 0.026190 -0.519068 1.424611 0.106 Uiso 0.3679(19) 1 calc R U P A 2
C4B C 0.0791(5) -0.4375(5) 1.4018(2) 0.087(2) Uani 1 1 d . . . . .
H4B H 0.083023 -0.411615 1.426754 0.105 Uiso 0.6321(19) 1 calc R U P A 1
C5B C 0.1046(4) -0.4118(4) 1.3640(2) 0.082(2) Uani 1 1 d . . . . .
C6B C 0.1009(4) -0.4497(4) 1.3264(2) 0.079(2) Uani 1 1 d . . . . .
C7B C 0.0290(4) -0.6068(5) 1.3594(2) 0.082(2) Uani 1 1 d . . . . .
C8B C 0.0445(4) -0.6239(5) 1.3185(2) 0.084(2) Uani 1 1 d . . . . .
C9B C 0.0305(4) -0.6877(4) 1.3086(3) 0.084(2) Uani 1 1 d . . . . .
C10B C 0.0015(4) -0.7229(5) 1.3414(2) 0.082(2) Uani 1 1 d . . . . .
C11B C -0.0155(4) -0.7900(5) 1.3347(3) 0.088(3) Uani 1 1 d D . . . .
C12B C 0.0019(4) -0.8059(5) 1.2936(3) 0.086(2) Uani 1 1 d . . . . .
C13B C -0.0098(4) -0.8671(5) 1.2797(3) 0.093(3) Uani 1 1 d . . . . .
H13B H -0.028674 -0.895400 1.300229 0.112 Uiso 1 1 calc R U . . .
C14B C -0.0009(4) -0.9007(5) 1.2413(3) 0.090(3) Uani 1 1 d D . . . .
C15B C 0.0283(5) -0.8706(5) 1.2050(3) 0.094(3) Uani 1 1 d D . . . .
C16B C 0.0252(4) -0.9217(5) 1.1717(3) 0.090(3) Uani 1 1 d D . . . .
C17B C 0.0470(5) -0.9132(5) 1.1326(3) 0.107(3) Uani 1 1 d D . . . .
H17B H 0.065245 -0.872205 1.122921 0.128 Uiso 1 1 calc R U . . .
C18B C 0.0407(6) -0.9701(6) 1.1068(3) 0.107(3) Uani 1 1 d D . . . .
C19B C 0.0119(5) -1.0276(6) 1.1228(3) 0.105(3) Uani 1 1 d D . . . .
C20B C -0.0087(5) -1.0336(5) 1.1597(3) 0.098(3) Uani 1 1 d D . . . .
H20B H -0.028350 -1.074888 1.168451 0.118 Uiso 1 1 calc R U . . .
C21B C -0.0029(4) -0.9789(4) 1.1886(3) 0.087(2) Uani 1 1 d D . . . .
C22B C -0.0192(4) -0.9694(4) 1.2311(3) 0.081(2) Uani 1 1 d D . . . .
C23B C -0.0461(4) -1.0159(5) 1.2570(3) 0.100(3) Uani 1 1 d D . . . .
C24B C -0.0647(6) -1.0098(5) 1.3000(3) 0.114(3) Uani 1 1 d D . . . .
C25B C -0.0638(5) -1.0836(5) 1.2452(3) 0.115(3) Uani 1 1 d D . . . .
F1B F 0.0622(4) -0.9651(4) 1.06927(19) 0.145(3) Uani 1 1 d D . . . .
F2B F 0.0038(3) -1.0789(3) 1.0964(2) 0.128(2) Uani 1 1 d D . . . .
N3B N -0.0782(6) -0.9994(5) 1.3332(3) 0.137(4) Uani 1 1 d D . . . .
N4B N -0.0743(6) -1.1375(5) 1.2340(4) 0.141(4) Uani 1 1 d D . . . .
C26B C 0.1352(5) -0.3497(5) 1.3546(3) 0.091(3) Uani 1 1 d . . . . .
C27B C 0.1496(4) -0.3512(5) 1.3123(3) 0.084(2) Uani 1 1 d . . . . .
C28B C 0.1793(4) -0.2890(5) 1.2996(3) 0.085(2) Uani 1 1 d . . . . .
C29B C 0.1882(4) -0.2439(4) 1.3317(3) 0.083(2) Uani 1 1 d . . . . .
C30B C 0.2208(5) -0.1815(5) 1.3209(3) 0.092(3) Uani 1 1 d . . . . .
C31B C 0.2362(4) -0.1847(5) 1.2775(3) 0.092(3) Uani 1 1 d . . . . .
C32B C 0.2626(4) -0.1308(5) 1.2568(3) 0.098(3) Uani 1 1 d . . . . .
H32B H 0.268964 -0.093959 1.275065 0.117 Uiso 1 1 calc R U . . .
C33B C 0.2827(4) -0.1140(6) 1.2170(3) 0.101(3) Uani 1 1 d . . . . .
C34B C 0.2852(5) -0.1588(7) 1.1850(3) 0.098(3) Uani 1 1 d . U . . .
C35B C 0.3107(5) -0.1232(6) 1.1467(4) 0.108(3) Uani 1 1 d . U . . .
C36B C 0.3206(6) -0.1470(7) 1.1079(4) 0.124(4) Uani 1 1 d . U . . .
H36B H 0.309583 -0.191462 1.100889 0.149 Uiso 1 1 calc R U . . .
C37B C 0.3477(6) -0.1026(8) 1.0792(4) 0.128(4) Uani 1 1 d . U . . .
C38B C 0.3615(6) -0.0431(7) 1.0881(4) 0.125(4) Uani 1 1 d . U . . .
C39B C 0.3524(6) -0.0168(6) 1.1264(4) 0.124(4) Uani 1 1 d . U . . .
H39B H 0.363468 0.027935 1.132258 0.148 Uiso 1 1 calc R U . . .
C40B C 0.3244(5) -0.0616(6) 1.1578(4) 0.111(3) Uani 1 1 d . U . . .
C41B C 0.3072(5) -0.0502(6) 1.2023(3) 0.099(3) Uani 1 1 d . U . . .
C42B C 0.3133(5) 0.0063(5) 1.2227(3) 0.105(3) Uani 1 1 d D U . . .
C43B C 0.2976(5) 0.0191(5) 1.2654(4) 0.105(3) Uani 1 1 d D U . . .
C44B C 0.3389(6) 0.0701(5) 1.2074(4) 0.132(4) Uani 1 1 d D U . . .
F3B F 0.3568(4) -0.1210(5) 1.0414(2) 0.181(4) Uani 1 1 d . U . . .
F4B F 0.3863(4) 0.0008(5) 1.0615(2) 0.187(4) Uani 1 1 d . . . . .
N5B N 0.2850(5) 0.0255(5) 1.2983(4) 0.122(3) Uani 1 1 d . . . . .
N6B N 0.3590(6) 0.1144(7) 1.1895(5) 0.204(7) Uani 1 1 d . . . . .
C45B C 0.0998(4) -0.5719(5) 1.2574(3) 0.112(4) Uani 1 1 d D . . . .
H45C H 0.077058 -0.613474 1.243970 0.135 Uiso 1 1 calc R U . . .
H45D H 0.089425 -0.538194 1.240441 0.135 Uiso 1 1 calc R U . . .
C46B C 0.1711(6) -0.5669(8) 1.2563(3) 0.200(7) Uani 1 1 d D U . . .
H46B H 0.188847 -0.520270 1.262489 0.239 Uiso 1 1 calc R U . . .
C47B C 0.1924(7) -0.5750(7) 1.2118(4) 0.206(7) Uani 1 1 d D U . . .
H47C H 0.240219 -0.565878 1.211777 0.248 Uiso 1 1 calc R U . . .
H47D H 0.178176 -0.543955 1.194343 0.248 Uiso 1 1 calc R U . . .
C48B C 0.1642(9) -0.6427(7) 1.1932(5) 0.202(7) Uani 1 1 d D U . . .
H48C H 0.117480 -0.648803 1.186388 0.242 Uiso 1 1 calc R U . . .
H48D H 0.169849 -0.674577 1.213211 0.242 Uiso 1 1 calc R U . . .
C49B C 0.2015(12) -0.6502(8) 1.1530(6) 0.300 Uiso 1 1 d D U . . .
H49C H 0.192384 -0.620863 1.132098 0.360 Uiso 1 1 calc R U . . .
H49D H 0.248660 -0.639252 1.159517 0.360 Uiso 1 1 calc R U . . .
C50B C 0.1803(9) -0.7193(8) 1.1352(6) 0.300 Uiso 1 1 d D U . . .
H50C H 0.135281 -0.728011 1.123846 0.360 Uiso 1 1 calc R U . . .
H50D H 0.182117 -0.749155 1.157490 0.360 Uiso 1 1 calc R U . . .
C51B C 0.2267(12) -0.7286(9) 1.1003(5) 0.300 Uiso 1 1 d D U . . .
H51C H 0.201474 -0.744809 1.074212 0.360 Uiso 1 1 calc R U . . .
H51D H 0.256423 -0.687244 1.095099 0.360 Uiso 1 1 calc R U . . .
C52B C 0.2659(12) -0.7766(13) 1.1139(8) 0.300 Uiso 1 1 d D U . . .
H52D H 0.295360 -0.782656 1.091892 0.450 Uiso 1 1 calc R U . . .
H52E H 0.291070 -0.760136 1.139577 0.450 Uiso 1 1 calc R U . . .
H52F H 0.236270 -0.817544 1.118747 0.450 Uiso 1 1 calc R U . . .
C53B C 0.1967(5) -0.5944(7) 1.2923(4) 0.172(6) Uani 1 1 d D U . . .
H53C H 0.179790 -0.641179 1.289959 0.207 Uiso 1 1 calc R U . . .
H53D H 0.179579 -0.578390 1.317877 0.207 Uiso 1 1 calc R U . . .
C54B C 0.2694(5) -0.5805(8) 1.2973(5) 0.202(7) Uani 1 1 d D U . . .
H54C H 0.286652 -0.601220 1.273602 0.243 Uiso 1 1 calc R U . . .
H54D H 0.287223 -0.533991 1.296645 0.243 Uiso 1 1 calc R U . . .
C55B C 0.2917(6) -0.6036(11) 1.3373(5) 0.258(10) Uani 1 1 d D U . . .
H55C H 0.304948 -0.566868 1.357702 0.310 Uiso 1 1 calc R U . . .
H55D H 0.330198 -0.620585 1.331927 0.310 Uiso 1 1 calc R U . . .
C56B C 0.2408(10) -0.6548(8) 1.3564(5) 0.300 Uiso 1 1 d D U . . .
H56C H 0.241524 -0.697008 1.343502 0.360 Uiso 1 1 calc R U . . .
H56D H 0.197372 -0.647039 1.350798 0.360 Uiso 1 1 calc R U . . .
C57B C 0.2535(11) -0.6545(9) 1.4034(4) 0.300 Uiso 1 1 d D U . . .
H57C H 0.224823 -0.631591 1.418183 0.360 Uiso 1 1 calc R U . . .
H57D H 0.298883 -0.632265 1.410540 0.360 Uiso 1 1 calc R U . . .
C58B C 0.2406(10) -0.7237(10) 1.4169(5) 0.300 Uiso 1 1 d D U . . .
H58C H 0.247688 -0.752244 1.393449 0.360 Uiso 1 1 calc R U . . .
H58D H 0.270520 -0.726863 1.440312 0.360 Uiso 1 1 calc R U . . .
C59B C 0.1703(9) -0.7438(11) 1.4304(7) 0.300 Uiso 1 1 d D U . . .
H59C H 0.150773 -0.788091 1.420108 0.360 Uiso 1 1 calc R U . . .
H59D H 0.144673 -0.715587 1.418603 0.360 Uiso 1 1 calc R U . . .
C60B C 0.1701(11) -0.7388(12) 1.4784(7) 0.300 Uiso 1 1 d D U . . .
H60D H 0.125565 -0.751404 1.487512 0.450 Uiso 1 1 calc R U . . .
H60E H 0.195420 -0.766972 1.489794 0.450 Uiso 1 1 calc R U . . .
H60F H 0.189339 -0.694705 1.488295 0.450 Uiso 1 1 calc R U . . .
C61B C -0.0436(5) -0.8338(5) 1.3657(3) 0.099(3) Uani 1 1 d D . . . .
H61C H -0.076332 -0.869287 1.351769 0.119 Uiso 1 1 calc R U . . .
H61D H -0.066170 -0.811311 1.385739 0.119 Uiso 1 1 calc R U . . .
C62B C 0.0060(5) -0.8617(5) 1.3900(3) 0.123(4) Uani 1 1 d D . . . .
H62C H 0.030399 -0.829751 1.411022 0.147 Uiso 1 1 calc R U . . .
H62D H 0.037019 -0.874084 1.370704 0.147 Uiso 1 1 calc R U . . .
C63B C -0.0327(8) -0.9207(5) 1.4113(3) 0.223(8) Uani 1 1 d D U . . .
H63C H -0.078216 -0.930776 1.400740 0.268 Uiso 1 1 calc R U . . .
H63D H -0.014430 -0.957736 1.404258 0.268 Uiso 1 1 calc R U . . .
C64B C -0.0308(7) -0.9094(7) 1.4576(3) 0.300 Uiso 1 1 d D U . . .
H64C H -0.067439 -0.939705 1.469495 0.360 Uiso 1 1 calc R U . . .
H64D H -0.035347 -0.865676 1.464561 0.360 Uiso 1 1 calc R U . . .
C65B C 0.0335(6) -0.9182(6) 1.4771(4) 0.300 Uiso 1 1 d D U . . .
H65C H 0.068852 -0.906718 1.457332 0.360 Uiso 1 1 calc R U . . .
H65D H 0.029328 -0.962882 1.484427 0.360 Uiso 1 1 calc R U . . .
C66B C 0.0473(9) -0.8725(8) 1.5169(5) 0.300 Uiso 1 1 d D U . . .
H66C H 0.057060 -0.827535 1.509073 0.360 Uiso 1 1 calc R U . . .
H66D H 0.009029 -0.879991 1.534569 0.360 Uiso 1 1 calc R U . . .
C67B C 0.1058(9) -0.8863(10) 1.5408(5) 0.300 Uiso 1 1 d D U . . .
H67C H 0.105839 -0.931956 1.536908 0.360 Uiso 1 1 calc R U . . .
H67D H 0.146525 -0.860754 1.530225 0.360 Uiso 1 1 calc R U . . .
C68B C 0.1007(9) -0.8689(7) 1.5872(4) 0.209(8) Uani 1 1 d D U . . .
H68C H 0.059550 -0.894191 1.597468 0.250 Uiso 1 1 calc R U . . .
H68D H 0.136706 -0.879476 1.603237 0.250 Uiso 1 1 calc R U . . .
C69B C 0.1033(12) -0.7983(7) 1.5941(5) 0.300 Uiso 1 1 d D U . . .
H69C H 0.062735 -0.789092 1.583080 0.360 Uiso 1 1 calc R U . . .
H69D H 0.139796 -0.772912 1.579058 0.360 Uiso 1 1 calc R U . . .
C70B C 0.1120(10) -0.7798(8) 1.6413(6) 0.300 Uiso 1 1 d D U . . .
H70C H 0.156519 -0.779581 1.651132 0.360 Uiso 1 1 calc R U . . .
H70D H 0.104815 -0.736574 1.646818 0.360 Uiso 1 1 calc R U . . .
C71B C 0.0626(11) -0.8289(11) 1.6645(5) 0.279(11) Uani 1 1 d D U . . .
H71D H 0.067420 -0.817996 1.694523 0.418 Uiso 1 1 calc R U . . .
H71E H 0.018715 -0.828615 1.654784 0.418 Uiso 1 1 calc R U . . .
H71F H 0.070242 -0.871475 1.659083 0.418 Uiso 1 1 calc R U . . .
C72B C 0.1102(5) -0.4129(5) 1.2498(2) 0.119(4) Uani 1 1 d D . . . .
H72C H 0.124083 -0.449704 1.236955 0.143 Uiso 1 1 calc R U . . .
H72D H 0.135274 -0.373967 1.237422 0.143 Uiso 1 1 calc R U . . .
C73B C 0.0381(5) -0.4201(7) 1.2389(3) 0.175(6) Uani 1 1 d D U . . .
H73B H 0.017687 -0.466181 1.242021 0.210 Uiso 1 1 calc R U . . .
C74B C 0.0324(7) -0.4103(8) 1.1919(4) 0.260(10) Uani 1 1 d D U . . .
H74C H 0.075669 -0.401607 1.179720 0.312 Uiso 1 1 calc R U . . .
H74D H 0.012932 -0.373771 1.187152 0.312 Uiso 1 1 calc R U . . .
C75B C -0.0110(11) -0.4722(9) 1.1714(4) 0.300 Uiso 1 1 d D U . . .
H75C H -0.056194 -0.477432 1.180200 0.360 Uiso 1 1 calc R U . . .
H75D H 0.004646 -0.509664 1.179652 0.360 Uiso 1 1 calc R U . . .
C76B C -0.0073(9) -0.4655(10) 1.1236(4) 0.281(12) Uani 1 1 d D U . . .
H76C H 0.015792 -0.421657 1.117573 0.337 Uiso 1 1 calc R U . . .
H76D H 0.016845 -0.495459 1.111449 0.337 Uiso 1 1 calc R U . . .
C77B C -0.0755(9) -0.4801(10) 1.1043(6) 0.300 Uiso 1 1 d D U . . .
H77C H -0.106446 -0.474255 1.125753 0.360 Uiso 1 1 calc R U . . .
H77D H -0.087780 -0.524924 1.093262 0.360 Uiso 1 1 calc R U . . .
C78B C -0.0779(8) -0.4350(11) 1.0688(7) 0.300 Uiso 1 1 d D U . . .
H78C H -0.047929 -0.441483 1.046871 0.360 Uiso 1 1 calc R U . . .
H78D H -0.065090 -0.390073 1.079586 0.360 Uiso 1 1 calc R U . . .
C79B C -0.1483(7) -0.4508(9) 1.0509(6) 0.300 Uiso 1 1 d D U . . .
H79D H -0.151593 -0.422859 1.028189 0.450 Uiso 1 1 calc R U . . .
H79E H -0.160326 -0.495309 1.040346 0.450 Uiso 1 1 calc R U . . .
H79F H -0.177414 -0.444119 1.072921 0.450 Uiso 1 1 calc R U . . .
C80B C 0.0060(6) -0.3851(8) 1.2701(4) 0.192(7) Uani 1 1 d D U . . .
H80C H -0.001681 -0.410301 1.295218 0.230 Uiso 1 1 calc R U . . .
H80D H 0.036500 -0.344038 1.278444 0.230 Uiso 1 1 calc R U . . .
C81B C -0.0567(6) -0.3715(8) 1.2560(5) 0.300 Uiso 1 1 d D U . . .
H81C H -0.089589 -0.411944 1.250499 0.360 Uiso 1 1 calc R U . . .
H81D H -0.050868 -0.348473 1.229885 0.360 Uiso 1 1 calc R U . . .
C82B C -0.0794(8) -0.3301(7) 1.2907(6) 0.300 Uiso 1 1 d D U . . .
H82C H -0.042593 -0.295900 1.301841 0.360 Uiso 1 1 calc R U . . .
H82D H -0.113210 -0.310246 1.279451 0.360 Uiso 1 1 calc R U . . .
C83B C -0.1067(8) -0.3750(9) 1.3254(5) 0.300 Uiso 1 1 d D U . . .
H83C H -0.091483 -0.414872 1.322353 0.360 Uiso 1 1 calc R U . . .
H83D H -0.091399 -0.354290 1.353059 0.360 Uiso 1 1 calc R U . . .
C84B C -0.1810(7) -0.3903(11) 1.3220(5) 0.300 Uiso 1 1 d D U . . .
H84C H -0.195136 -0.355365 1.308336 0.360 Uiso 1 1 calc R U . . .
H84D H -0.197283 -0.430042 1.304594 0.360 Uiso 1 1 calc R U . . .
C85B C -0.2091(8) -0.3981(11) 1.3653(6) 0.300 Uiso 1 1 d D U . . .
H85C H -0.173641 -0.391557 1.386667 0.360 Uiso 1 1 calc R U . . .
H85D H -0.236438 -0.441666 1.367186 0.360 Uiso 1 1 calc R U . . .
C86B C -0.2499(10) -0.3489(11) 1.3731(7) 0.300 Uiso 1 1 d D U . . .
H86C H -0.226946 -0.307018 1.363467 0.360 Uiso 1 1 calc R U . . .
H86D H -0.256746 -0.343988 1.403313 0.360 Uiso 1 1 calc R U . . .
C87B C -0.3155(10) -0.3717(9) 1.3495(5) 0.300 Uiso 1 1 d D U . . .
H87D H -0.341688 -0.340466 1.354369 0.450 Uiso 1 1 calc R U . . .
H87E H -0.308513 -0.376071 1.319583 0.450 Uiso 1 1 calc R U . . .
H87F H -0.338235 -0.412943 1.359323 0.450 Uiso 1 1 calc R U . . .
C88B C 0.2393(5) -0.1244(5) 1.3487(3) 0.114(3) Uani 1 1 d D . . . .
H88C H 0.236162 -0.087199 1.332547 0.137 Uiso 1 1 calc R U . . .
H88D H 0.285263 -0.118762 1.357492 0.137 Uiso 1 1 calc R U . . .
C89B C 0.2006(7) -0.1233(5) 1.3871(4) 0.173(6) Uani 1 1 d D U . . .
H89C H 0.214387 -0.150639 1.407750 0.207 Uiso 1 1 calc R U . . .
H89D H 0.154324 -0.141573 1.379794 0.207 Uiso 1 1 calc R U . . .
C90B C 0.2084(7) -0.0566(7) 1.4068(5) 0.200(8) Uani 1 1 d D . . . .
H90C H 0.180345 -0.058671 1.431084 0.240 Uiso 1 1 calc R U . . .
H90D H 0.193952 -0.029452 1.386406 0.240 Uiso 1 1 calc R U . . .
C91B C 0.2782(7) -0.0265(9) 1.4210(8) 0.300 Uiso 1 1 d D U . . .
H91C H 0.300707 -0.000238 1.398890 0.360 Uiso 1 1 calc R U . . .
H91D H 0.301369 -0.060062 1.426633 0.360 Uiso 1 1 calc R U . . .
C92B C 0.2776(11) 0.0159(8) 1.4612(6) 0.300 Uiso 1 1 d D U . . .
H92C H 0.266089 -0.011154 1.485198 0.360 Uiso 1 1 calc R U . . .
H92D H 0.320911 0.044330 1.467039 0.360 Uiso 1 1 calc R U . . .
C93B C 0.2275(9) 0.0556(9) 1.4545(7) 0.300 Uiso 1 1 d D U . . .
H93C H 0.188600 0.038723 1.470553 0.360 Uiso 1 1 calc R U . . .
H93D H 0.214240 0.053338 1.424635 0.360 Uiso 1 1 calc R U . . .
C94B C 0.2583(11) 0.1253(8) 1.4692(6) 0.300 Uiso 1 1 d D U . . .
H94C H 0.296919 0.142425 1.452997 0.360 Uiso 1 1 calc R U . . .
H94D H 0.226969 0.152116 1.465168 0.360 Uiso 1 1 calc R U . . .
C95B C 0.2775(10) 0.1259(11) 1.5158(5) 0.300 Uiso 1 1 d D U . . .
H95C H 0.248123 0.145184 1.532720 0.360 Uiso 1 1 calc R U . . .
H95D H 0.273756 0.081799 1.524266 0.360 Uiso 1 1 calc R U . . .
C96B C 0.3473(9) 0.1647(11) 1.5231(6) 0.300 Uiso 1 1 d D U . . .
H96C H 0.355720 0.201676 1.505259 0.360 Uiso 1 1 calc R U . . .
H96D H 0.377787 0.137904 1.516028 0.360 Uiso 1 1 calc R U . . .
C97B C 0.3567(12) 0.1877(10) 1.5696(6) 0.300 Uiso 1 1 d D U . . .
H97C H 0.327936 0.156901 1.586736 0.360 Uiso 1 1 calc R U . . .
H97D H 0.402003 0.190995 1.579098 0.360 Uiso 1 1 calc R U . . .
C98B C 0.3406(14) 0.2527(11) 1.5742(7) 0.300 Uiso 1 1 d D U . . .
H98D H 0.346290 0.268024 1.603452 0.450 Uiso 1 1 calc R U . . .
H98E H 0.369421 0.282875 1.557209 0.450 Uiso 1 1 calc R U . . .
H98F H 0.295604 0.248897 1.564821 0.450 Uiso 1 1 calc R U . . .
Br1C Br 0.79427(13) 0.32647(11) 1.12555(7) 0.1624(9) Uani 0.785(3) 1 d . . P C 1
Br2C Br 0.8365(5) 0.3455(4) 1.0250(2) 0.1624(9) Uani 0.215(3) 1 d . . P C 2
S1C S 0.72128(17) 0.2075(2) 1.18977(9) 0.1360(13) Uani 1 1 d . . . . .
S2C S 0.65399(13) 0.01081(17) 1.19141(8) 0.1140(9) Uani 1 1 d . U . . .
S3C S 0.84660(16) 0.24803(17) 0.93880(10) 0.1217(10) Uani 1 1 d . . . . .
S4C S 0.82110(13) 0.05709(15) 0.89768(7) 0.1029(8) Uani 1 1 d . . . . .
O1C O 0.6099(5) -0.1112(6) 1.2169(4) 0.197(5) Uani 1 1 d . U . . .
O2C O 0.8104(5) -0.0511(4) 0.8463(3) 0.145(3) Uani 1 1 d . . . . .
N1C N 0.7216(4) 0.0899(5) 1.0987(2) 0.096(2) Uani 1 1 d . . . . .
N2C N 0.7810(3) 0.1018(4) 1.0036(2) 0.090(2) Uani 1 1 d . . . . .
C1C C 0.7512(5) 0.1398(6) 1.0766(3) 0.096(3) Uani 1 1 d . . . . .
C2C C 0.7592(5) 0.1960(7) 1.1024(4) 0.105(3) Uani 1 1 d . . . . .
C3C C 0.7834(7) 0.2534(8) 1.0885(4) 0.124(4) Uani 1 1 d . . . . .
H3C H 0.787359 0.289232 1.107370 0.149 Uiso 0.3679(19) 1 calc R U P A 2
C4C C 0.8034(6) 0.2647(6) 1.0481(4) 0.118(4) Uani 1 1 d . . . . .
H4C H 0.819690 0.306388 1.038915 0.142 Uiso 0.6321(19) 1 calc R U P A 1
C5C C 0.7974(5) 0.2078(6) 1.0210(3) 0.099(3) Uani 1 1 d . . . . .
C6C C 0.7757(4) 0.1478(6) 1.0343(3) 0.091(3) Uani 1 1 d . . . . .
C7C C 0.7335(6) 0.1722(7) 1.1402(3) 0.110(4) Uani 1 1 d . . . . .
C8C C 0.7104(5) 0.1085(7) 1.1375(3) 0.098(3) Uani 1 1 d D . . . .
C9C C 0.6836(5) 0.0827(6) 1.1750(3) 0.112(3) Uani 1 1 d D U . . .
C10C C 0.6866(5) 0.1330(7) 1.2072(4) 0.119(4) Uani 1 1 d . . . . .
C11C C 0.6642(5) 0.1076(7) 1.2440(3) 0.105(3) Uani 1 1 d . U . . .
C12C C 0.6437(6) 0.0392(7) 1.2402(4) 0.120(4) Uani 1 1 d . U . . .
C13C C 0.6219(5) 0.0033(6) 1.2763(3) 0.117(3) Uani 1 1 d . U . . .
H13C H 0.622738 0.029185 1.300980 0.141 Uiso 1 1 calc R U . . .
C14C C 0.6005(6) -0.0600(7) 1.2818(4) 0.130(4) Uani 1 1 d D U . . .
C15C C 0.5970(7) -0.1127(7) 1.2540(5) 0.146(5) Uani 1 1 d D U . . .
C16C C 0.5774(6) -0.1761(6) 1.2747(4) 0.130(4) Uani 1 1 d D U . . .
C17C C 0.5685(7) -0.2346(7) 1.2570(5) 0.163(5) Uani 1 1 d D U . . .
H17C H 0.577346 -0.241808 1.228633 0.196 Uiso 1 1 calc R U . . .
C18C C 0.5437(9) -0.2880(8) 1.2845(5) 0.167(6) Uani 1 1 d D U . . .
C19C C 0.5321(9) -0.2677(8) 1.3232(5) 0.180(7) Uani 1 1 d D U . . .
C20C C 0.5396(7) -0.2120(6) 1.3396(4) 0.145(5) Uani 1 1 d D U . . .
H20C H 0.529013 -0.206169 1.367829 0.174 Uiso 1 1 calc R U . . .
C21C C 0.5651(7) -0.1560(7) 1.3147(4) 0.154(5) Uani 1 1 d D U . . .
C22C C 0.5756(5) -0.0914(6) 1.3227(3) 0.120(4) Uani 1 1 d D U . . .
C23C C 0.5688(7) -0.0550(7) 1.3580(4) 0.151(5) Uani 1 1 d D U . . .
C24C C 0.5841(8) 0.0129(7) 1.3694(4) 0.149(5) Uani 1 1 d D U . . .
C25C C 0.5468(10) -0.0833(8) 1.3970(5) 0.211(8) Uani 1 1 d D U . . .
F1C F 0.5412(6) -0.3457(7) 1.2687(5) 0.265(6) Uani 1 1 d D U . . .
F2C F 0.5086(7) -0.3180(7) 1.3471(4) 0.276(6) Uani 1 1 d D U . . .
N3C N 0.5968(8) 0.0682(7) 1.3724(4) 0.176(5) Uani 1 1 d D U . . .
N4C N 0.5314(11) -0.1206(10) 1.4241(5) 0.271(9) Uani 1 1 d D U . . .
C26C C 0.8168(5) 0.2027(5) 0.9792(4) 0.106(3) Uani 1 1 d . . . . .
C27C C 0.8052(5) 0.1374(6) 0.9699(3) 0.101(3) Uani 1 1 d . . . . .
C28C C 0.8240(5) 0.1234(5) 0.9286(3) 0.093(3) Uani 1 1 d . . . . .
C29C C 0.8467(5) 0.1788(6) 0.9087(3) 0.107(3) Uani 1 1 d . . . . .
C30C C 0.8641(5) 0.1700(6) 0.8674(3) 0.105(3) Uani 1 1 d . . . . .
C31C C 0.8500(5) 0.1054(7) 0.8566(3) 0.108(3) Uani 1 1 d . U . . .
C32C C 0.8611(5) 0.0804(6) 0.8162(3) 0.113(3) Uani 1 1 d . U . . .
H32C H 0.878787 0.114150 0.798812 0.135 Uiso 1 1 calc R U . . .
C33C C 0.8543(5) 0.0253(7) 0.7959(3) 0.115(3) Uani 1 1 d D U . . .
C34C C 0.8285(6) -0.0352(6) 0.8111(4) 0.121(4) Uani 1 1 d D U . . .
C35C C 0.8255(6) -0.0878(7) 0.7771(4) 0.141(5) Uani 1 1 d D U . . .
C36C C 0.8107(8) -0.1506(7) 0.7816(5) 0.173(6) Uani 1 1 d D U . . .
H36C H 0.802620 -0.168038 0.808137 0.208 Uiso 1 1 calc R U . . .
C37C C 0.8075(10) -0.1915(8) 0.7433(6) 0.191(7) Uani 1 1 d D U . . .
C38C C 0.8356(10) -0.1581(8) 0.7113(5) 0.189(7) Uani 1 1 d D U . . .
C39C C 0.8545(7) -0.0991(7) 0.7076(4) 0.157(5) Uani 1 1 d D U . . .
H39D H 0.871582 -0.083274 0.682070 0.188 Uiso 1 1 calc R U . . .
C40C C 0.8502(7) -0.0538(7) 0.7434(4) 0.143(5) Uani 1 1 d D U . . .
C41C C 0.8689(6) 0.0119(6) 0.7503(3) 0.125(4) Uani 1 1 d D U . . .
C42C C 0.8951(6) 0.0587(7) 0.7244(4) 0.132(4) Uani 1 1 d D U . . .
C43C C 0.9116(6) 0.1272(7) 0.7284(4) 0.116(4) Uani 1 1 d D U . . .
C44C C 0.9167(17) 0.0465(9) 0.6828(6) 0.321(16) Uani 1 1 d D U . . .
F3C F 0.7864(7) -0.2517(7) 0.7458(4) 0.277(7) Uani 1 1 d D U . . .
F4C F 0.8358(6) -0.2004(6) 0.6781(3) 0.245(5) Uani 1 1 d D U . . .
N5C N 0.9223(6) 0.1798(7) 0.7352(3) 0.147(4) Uani 1 1 d D U . . .
N6C N 0.9198(15) 0.0087(13) 0.6538(8) 0.351(13) Uani 1 1 d D U . . .
C45C C 0.6791(4) 0.0308(6) 1.0822(3) 0.126(4) Uani 1 1 d D . . . .
H45E H 0.659019 0.007237 1.106078 0.151 Uiso 1 1 calc R U . . .
H45F H 0.706387 0.004873 1.068768 0.151 Uiso 1 1 calc R U . . .
C46C C 0.6253(5) 0.0343(5) 1.0512(3) 0.131(4) Uani 1 1 d D . . . .
H46C H 0.646148 0.044548 1.023982 0.157 Uiso 1 1 calc R U . . .
C47C C 0.5769(5) -0.0274(6) 1.0438(4) 0.149(5) Uani 1 1 d D . . . .
H47E H 0.541982 -0.020969 1.024758 0.178 Uiso 1 1 calc R U . . .
H47F H 0.557228 -0.040526 1.070580 0.178 Uiso 1 1 calc R U . . .
C48C C 0.6043(7) -0.0815(5) 1.0253(5) 0.209(9) Uani 1 1 d D . . . .
H48E H 0.639525 -0.088947 1.043627 0.251 Uiso 1 1 calc R U . . .
H48F H 0.621737 -0.070914 0.997523 0.251 Uiso 1 1 calc R U . . .
C49C C 0.5467(7) -0.1419(6) 1.0216(6) 0.250(12) Uani 1 1 d D . . . .
H49E H 0.531623 -0.153455 1.049698 0.300 Uiso 1 1 calc R U . . .
H49F H 0.510316 -0.132371 1.005365 0.300 Uiso 1 1 calc R U . . .
C50C C 0.5678(9) -0.1972(7) 1.0003(8) 0.300 Uiso 1 1 d D U . . .
H50E H 0.611951 -0.197889 1.010280 0.360 Uiso 1 1 calc R U . . .
H50F H 0.568159 -0.192694 0.969822 0.360 Uiso 1 1 calc R U . . .
C51C C 0.5190(11) -0.2601(6) 1.0109(8) 0.300 Uiso 1 1 d D U . . .
H51E H 0.523155 -0.295437 0.991292 0.360 Uiso 1 1 calc R U . . .
H51F H 0.527871 -0.271583 1.039513 0.360 Uiso 1 1 calc R U . . .
C52C C 0.4503(8) -0.2488(11) 1.0070(8) 0.300 Uiso 1 1 d D U . . .
H52G H 0.418580 -0.287667 1.013505 0.450 Uiso 1 1 calc R U . . .
H52H H 0.446598 -0.213875 1.026593 0.450 Uiso 1 1 calc R U . . .
H52I H 0.441900 -0.237637 0.978558 0.450 Uiso 1 1 calc R U . . .
C53C C 0.5923(5) 0.0871(6) 1.0621(3) 0.124(4) Uani 1 1 d D U . . .
H53E H 0.566716 0.094137 1.037409 0.149 Uiso 1 1 calc R U . . .
H53F H 0.625860 0.126757 1.068636 0.149 Uiso 1 1 calc R U . . .
C54C C 0.5481(6) 0.0745(6) 1.0985(4) 0.159(5) Uani 1 1 d D . . . .
H54E H 0.573781 0.069491 1.123677 0.191 Uiso 1 1 calc R U . . .
H54F H 0.515263 0.034148 1.092609 0.191 Uiso 1 1 calc R U . . .
C55C C 0.5141(6) 0.1280(7) 1.1071(4) 0.170(6) Uani 1 1 d D . . . .
H55E H 0.496946 0.140045 1.080572 0.203 Uiso 1 1 calc R U . . .
H55F H 0.477112 0.112841 1.125140 0.203 Uiso 1 1 calc R U . . .
C56C C 0.5598(8) 0.1860(7) 1.1283(6) 0.204(8) Uani 1 1 d D U . . .
H56E H 0.593934 0.204264 1.108960 0.245 Uiso 1 1 calc R U . . .
H56F H 0.580958 0.172946 1.153107 0.245 Uiso 1 1 calc R U . . .
C57C C 0.5236(12) 0.2366(8) 1.1416(5) 0.313(14) Uani 1 1 d D U . . .
H57E H 0.476551 0.219920 1.136332 0.375 Uiso 1 1 calc R U . . .
H57F H 0.537900 0.274938 1.125286 0.375 Uiso 1 1 calc R U . . .
C58C C 0.5381(9) 0.2543(12) 1.1886(5) 0.300 Uiso 1 1 d D U . . .
H58E H 0.546691 0.217314 1.202863 0.360 Uiso 1 1 calc R U . . .
H58F H 0.576985 0.289938 1.192407 0.360 Uiso 1 1 calc R U . . .
C59C C 0.4798(10) 0.2739(14) 1.2073(5) 0.300 Uiso 1 1 d D U . . .
H59E H 0.440067 0.240134 1.200817 0.360 Uiso 1 1 calc R U . . .
H59F H 0.474138 0.313646 1.195211 0.360 Uiso 1 1 calc R U . . .
C60C C 0.4909(10) 0.2845(11) 1.2552(5) 0.247(10) Uani 1 1 d D U . . .
H60G H 0.453709 0.297015 1.267300 0.371 Uiso 1 1 calc R U . . .
H60H H 0.496101 0.244880 1.267019 0.371 Uiso 1 1 calc R U . . .
H60I H 0.530081 0.318195 1.261428 0.371 Uiso 1 1 calc R U . . .
C61C C 0.6567(7) 0.1442(6) 1.2852(4) 0.147(5) Uani 1 1 d D U . . .
H61E H 0.615011 0.123847 1.297310 0.177 Uiso 1 1 calc R U . . .
H61F H 0.691773 0.141054 1.305205 0.177 Uiso 1 1 calc R U . . .
C62C C 0.6588(8) 0.2148(6) 1.2795(3) 0.180(7) Uani 1 1 d D . . . .
H62E H 0.702499 0.237975 1.271762 0.216 Uiso 1 1 calc R U . . .
H62F H 0.627067 0.219488 1.257586 0.216 Uiso 1 1 calc R U . . .
C63C C 0.6416(7) 0.2402(6) 1.3220(3) 0.150(5) Uani 1 1 d D . . . .
H63E H 0.666282 0.225059 1.344352 0.180 Uiso 1 1 calc R U . . .
H63F H 0.594983 0.223451 1.326428 0.180 Uiso 1 1 calc R U . . .
C64C C 0.6576(7) 0.3134(5) 1.3244(3) 0.147(5) Uani 1 1 d D . . . .
H64E H 0.704496 0.330409 1.321025 0.176 Uiso 1 1 calc R U . . .
H64F H 0.633909 0.328816 1.301692 0.176 Uiso 1 1 calc R U . . .
C65C C 0.6381(7) 0.3368(5) 1.3664(4) 0.153(5) Uani 1 1 d D . . . .
H65E H 0.656761 0.316119 1.388855 0.183 Uiso 1 1 calc R U . . .
H65F H 0.590398 0.324509 1.367975 0.183 Uiso 1 1 calc R U . . .
C66C C 0.6615(7) 0.4099(5) 1.3730(4) 0.163(5) Uani 1 1 d D U . . .
H66E H 0.709281 0.422707 1.372841 0.195 Uiso 1 1 calc R U . . .
H66F H 0.643741 0.431232 1.350480 0.195 Uiso 1 1 calc R U . . .
C67C C 0.6377(8) 0.4289(6) 1.4153(3) 0.173(6) Uani 1 1 d D . . . .
H67E H 0.589838 0.419009 1.414142 0.208 Uiso 1 1 calc R U . . .
H67F H 0.651479 0.403298 1.436972 0.208 Uiso 1 1 calc R U . . .
C68C C 0.6635(9) 0.4992(6) 1.4273(4) 0.203(8) Uani 1 1 d D . . . .
H68E H 0.646822 0.525289 1.407115 0.243 Uiso 1 1 calc R U . . .
H68F H 0.711307 0.510274 1.426736 0.243 Uiso 1 1 calc R U . . .
C69C C 0.6420(10) 0.5138(6) 1.4714(5) 0.206(8) Uani 1 1 d D . . . .
H69E H 0.594452 0.498904 1.472499 0.247 Uiso 1 1 calc R U . . .
H69F H 0.661875 0.490470 1.491771 0.247 Uiso 1 1 calc R U . . .
C70C C 0.6619(11) 0.5849(7) 1.4829(6) 0.239(10) Uani 1 1 d D U . . .
H70E H 0.649598 0.609107 1.459864 0.287 Uiso 1 1 calc R U . . .
H70F H 0.709359 0.598329 1.487670 0.287 Uiso 1 1 calc R U . . .
C71C C 0.6279(10) 0.5988(9) 1.5226(5) 0.284(13) Uani 1 1 d D . . . .
H71G H 0.640484 0.644557 1.530194 0.426 Uiso 1 1 calc R U . . .
H71H H 0.580916 0.585778 1.517613 0.426 Uiso 1 1 calc R U . . .
H71I H 0.640513 0.575029 1.545343 0.426 Uiso 1 1 calc R U . . .
C72C C 0.7917(4) 0.0381(4) 1.0067(2) 0.093(3) Uani 1 1 d D . . . .
H72E H 0.805796 0.024672 0.979393 0.112 Uiso 1 1 calc R U . . .
H72F H 0.749701 0.008797 1.011983 0.112 Uiso 1 1 calc R U . . .
C73C C 0.8407(4) 0.0293(4) 1.0400(3) 0.112(3) Uani 1 1 d D . . . .
H73C H 0.820543 0.032111 1.067541 0.135 Uiso 1 1 calc R U . . .
C74C C 0.8534(5) -0.0371(4) 1.0350(3) 0.118(4) Uani 1 1 d D . . . .
H74E H 0.889632 -0.039990 1.054093 0.142 Uiso 1 1 calc R U . . .
H74F H 0.866174 -0.044428 1.006155 0.142 Uiso 1 1 calc R U . . .
C75C C 0.7937(5) -0.0887(4) 1.0444(4) 0.138(4) Uani 1 1 d D . . . .
H75E H 0.758435 -0.089126 1.023628 0.166 Uiso 1 1 calc R U . . .
H75F H 0.778338 -0.079868 1.072345 0.166 Uiso 1 1 calc R U . . .
C76C C 0.8118(6) -0.1541(5) 1.0427(6) 0.185(6) Uani 1 1 d D U . . .
H76E H 0.828774 -0.162283 1.015118 0.221 Uiso 1 1 calc R U . . .
H76F H 0.845531 -0.154509 1.064310 0.221 Uiso 1 1 calc R U . . .
C77C C 0.7500(9) -0.2056(5) 1.0503(6) 0.245(10) Uani 1 1 d D U . . .
H77E H 0.715407 -0.185496 1.060217 0.294 Uiso 1 1 calc R U . . .
H77F H 0.758883 -0.234378 1.071618 0.294 Uiso 1 1 calc R U . . .
C78C C 0.7288(10) -0.2433(8) 1.0083(7) 0.300 Uiso 1 1 d D U . . .
H78E H 0.683677 -0.268603 1.009291 0.360 Uiso 1 1 calc R U . . .
H78F H 0.731499 -0.213743 0.985401 0.360 Uiso 1 1 calc R U . . .
C79C C 0.7752(12) -0.2878(9) 1.0012(5) 0.300 Uiso 1 1 d D U . . .
H79G H 0.763351 -0.312566 0.974752 0.450 Uiso 1 1 calc R U . . .
H79H H 0.819709 -0.262143 1.000235 0.450 Uiso 1 1 calc R U . . .
H79I H 0.772101 -0.316758 1.024019 0.450 Uiso 1 1 calc R U . . .
C80C C 0.9027(4) 0.0819(5) 1.0410(3) 0.111(3) Uani 1 1 d D . . . .
H80E H 0.891229 0.123686 1.042918 0.134 Uiso 1 1 calc R U . . .
H80F H 0.928840 0.078664 1.066310 0.134 Uiso 1 1 calc R U . . .
C81C C 0.9437(5) 0.0796(5) 1.0033(3) 0.126(4) Uani 1 1 d D . . . .
H81E H 0.918146 0.083315 0.977769 0.152 Uiso 1 1 calc R U . . .
H81F H 0.955690 0.038028 1.001157 0.152 Uiso 1 1 calc R U . . .
C82C C 1.0052(5) 0.1334(5) 1.0062(4) 0.144(5) Uani 1 1 d D . . . .
H82E H 1.036485 0.123960 0.985980 0.173 Uiso 1 1 calc R U . . .
H82F H 1.025369 0.136292 1.034449 0.173 Uiso 1 1 calc R U . . .
C83C C 0.9893(6) 0.1970(5) 0.9969(5) 0.190(8) Uani 1 1 d D . . . .
H83E H 0.959302 0.207402 1.017687 0.228 Uiso 1 1 calc R U . . .
H83F H 0.967837 0.193854 0.968979 0.228 Uiso 1 1 calc R U . . .
C84C C 1.0520(6) 0.2501(5) 0.9984(5) 0.205(8) Uani 1 1 d D . . . .
H84E H 1.074642 0.251513 1.025817 0.246 Uiso 1 1 calc R U . . .
H84F H 1.080923 0.240773 0.976614 0.246 Uiso 1 1 calc R U . . .
C85C C 1.0366(9) 0.3143(6) 0.9917(5) 0.243(10) Uani 1 1 d D U . . .
H85E H 1.011247 0.311738 0.965180 0.292 Uiso 1 1 calc R U . . .
H85F H 1.077479 0.346959 0.989367 0.292 Uiso 1 1 calc R U . . .
C86C C 0.9984(10) 0.3342(9) 1.0273(7) 0.300 Uiso 1 1 d D U . . .
H86E H 0.956712 0.302451 1.028970 0.360 Uiso 1 1 calc R U . . .
H86F H 0.988773 0.375831 1.021827 0.360 Uiso 1 1 calc R U . . .
C87C C 1.0363(13) 0.3396(13) 1.0690(5) 0.300 Uiso 1 1 d D U . . .
H87G H 1.010786 0.352435 1.091322 0.450 Uiso 1 1 calc R U . . .
H87H H 1.045221 0.298268 1.074704 0.450 Uiso 1 1 calc R U . . .
H87I H 1.077247 0.371568 1.067569 0.450 Uiso 1 1 calc R U . . .
C88C C 0.8950(5) 0.2235(7) 0.8414(4) 0.145(5) Uani 1 1 d D . . . .
H88E H 0.890607 0.264066 0.855195 0.174 Uiso 1 1 calc R U . . .
H88F H 0.871377 0.218459 0.814150 0.174 Uiso 1 1 calc R U . . .
C89C C 0.9669(6) 0.2278(10) 0.8340(4) 0.204(7) Uani 1 1 d D U . . .
H89E H 0.971961 0.186418 0.822011 0.244 Uiso 1 1 calc R U . . .
H89F H 0.982331 0.260543 0.813666 0.244 Uiso 1 1 calc R U . . .
C90C C 1.0071(5) 0.2444(9) 0.8733(4) 0.199(7) Uani 1 1 d D U . . .
H90E H 0.988970 0.214065 0.894528 0.239 Uiso 1 1 calc R U . . .
H90F H 1.005204 0.287618 0.883865 0.239 Uiso 1 1 calc R U . . .
C91C C 1.0781(5) 0.2428(8) 0.8671(5) 0.187(6) Uani 1 1 d D U . . .
H91E H 1.103846 0.257758 0.893171 0.224 Uiso 1 1 calc R U . . .
H91F H 1.081097 0.198500 0.860108 0.224 Uiso 1 1 calc R U . . .
C92C C 1.1051(7) 0.2851(11) 0.8322(6) 0.279(12) Uani 1 1 d D U . . .
H92E H 1.092208 0.326153 0.835578 0.335 Uiso 1 1 calc R U . . .
H92F H 1.086938 0.264341 0.805091 0.335 Uiso 1 1 calc R U . . .
C93C C 1.1791(7) 0.2974(11) 0.8328(7) 0.300 Uiso 1 1 d D U . . .
H93E H 1.197022 0.308583 0.861563 0.360 Uiso 1 1 calc R U . . .
H93F H 1.192331 0.258719 0.822452 0.360 Uiso 1 1 calc R U . . .
C94C C 1.2045(8) 0.3524(7) 0.8048(6) 0.300 Uiso 1 1 d D U . . .
H94E H 1.212425 0.393180 0.821496 0.360 Uiso 1 1 calc R U . . .
H94F H 1.171423 0.353023 0.782774 0.360 Uiso 1 1 calc R U . . .
C95C C 1.2671(8) 0.3460(7) 0.7847(6) 0.300 Uiso 1 1 d D U . . .
H95E H 1.258930 0.307757 0.765430 0.360 Uiso 1 1 calc R U . . .
H95F H 1.299640 0.341933 0.806274 0.360 Uiso 1 1 calc R U . . .
C96C C 1.2921(7) 0.4073(8) 0.7604(5) 0.300 Uiso 1 1 d D U . . .
H96E H 1.269694 0.403133 0.732728 0.360 Uiso 1 1 calc R U . . .
H96F H 1.283703 0.444865 0.775976 0.360 Uiso 1 1 calc R U . . .
C97C C 1.3656(8) 0.4150(10) 0.7555(7) 0.300 Uiso 1 1 d D U . . .
H97E H 1.378208 0.430053 0.727571 0.360 Uiso 1 1 calc R U . . .
H97F H 1.377258 0.373730 0.758723 0.360 Uiso 1 1 calc R U . . .
C98C C 1.4007(8) 0.4646(12) 0.7898(8) 0.300 Uiso 1 1 d D U . . .
H98G H 1.447554 0.470674 0.787604 0.450 Uiso 1 1 calc R U . . .
H98H H 1.388794 0.505192 0.786234 0.450 Uiso 1 1 calc R U . . .
H98I H 1.387848 0.449111 0.817253 0.450 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'
Br Br -0.6763 1.2805 '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 88.5(5) . . ?
C9A S2A C12A 90.0(5) . . ?
C26A S3A C29A 88.9(4) . . ?
C28A S4A C31A 90.6(5) . . ?
C8A N1A C1A 105.0(7) . . ?
C8A N1A C45A 117.1(7) . . ?
C1A N1A C45A 127.9(7) . . ?
C6A N2A C27A 107.6(7) . . ?
C6A N2A C72A 133.6(7) . . ?
C27A N2A C72A 118.2(7) . . ?
C6A C1A N1A 130.4(9) . . ?
C6A C1A C2A 118.9(8) . . ?
N1A C1A C2A 110.5(7) . . ?
C3A C2A C7A 133.0(10) . . ?
C3A C2A C1A 121.2(8) . . ?
C7A C2A C1A 105.7(8) . . ?
C4A C3A C2A 120.6(10) . . ?
C4A C3A Br1A 121.9(8) . . ?
C2A C3A Br1A 117.4(7) . . ?
C3A C4A C5A 120.2(9) . . ?
C3A C4A Br2A 121.4(8) . . ?
C5A C4A Br2A 118.4(7) . . ?
C4A C5A C26A 132.5(8) . . ?
C4A C5A C6A 122.2(8) . . ?
C26A C5A C6A 105.3(8) . . ?
N2A C6A C1A 134.6(9) . . ?
N2A C6A C5A 108.8(7) . . ?
C1A C6A C5A 116.5(9) . . ?
C8A C7A C2A 108.5(8) . . ?
C8A C7A S1A 112.3(7) . . ?
C2A C7A S1A 139.2(8) . . ?
C9A C8A C7A 113.1(8) . . ?
C9A C8A N1A 136.7(9) . . ?
C7A C8A N1A 110.2(7) . . ?
C10A C9A C8A 112.3(8) . . ?
C10A C9A S2A 112.4(6) . . ?
C8A C9A S2A 135.1(7) . . ?
C9A C10A C11A 116.1(9) . . ?
C9A C10A S1A 113.8(6) . . ?
C11A C10A S1A 129.7(8) . . ?
C12A C11A C10A 109.4(8) . . ?
C12A C11A C61A 128.4(9) . . ?
C10A C11A C61A 122.2(10) . . ?
C13A C12A C11A 124.9(9) . . ?
C13A C12A S2A 123.1(9) . . ?
C11A C12A S2A 112.0(6) . . ?
C12A C13A C14A 139.4(10) . . ?
C13A C14A C15A 124.7(8) . . ?
C13A C14A C22A 129.7(10) . . ?
C15A C14A C22A 105.4(9) . . ?
O1A C15A C14A 130.6(9) . . ?
O1A C15A C16A 120.4(11) . . ?
C14A C15A C16A 108.9(9) . . ?
C17A C16A C21A 123.6(11) . . ?
C17A C16A C15A 129.4(11) . . ?
C21A C16A C15A 107.0(11) . . ?
C16A C17A C18A 114.3(13) . . ?
C19A C18A C17A 125.8(16) . . ?
C19A C18A F1A 120.2(12) . . ?
C17A C18A F1A 113.9(14) . . ?
C18A C19A C20A 121.2(12) . . ?
C18A C19A F2A 120.0(15) . . ?
C20A C19A F2A 118.7(13) . . ?
C19A C20A C21A 121.5(11) . . ?
C16A C21A C22A 110.2(9) . . ?
C16A C21A C20A 113.4(11) . . ?
C22A C21A C20A 136.3(11) . . ?
C23A C22A C21A 126.0(10) . . ?
C23A C22A C14A 125.5(10) . . ?
C21A C22A C14A 108.4(9) . . ?
C22A C23A C25A 127.7(12) . . ?
C22A C23A C24A 128.9(9) . . ?
C25A C23A C24A 103.4(11) . . ?
N3A C24A C23A 173.2(15) . . ?
N4A C25A C23A 172.4(16) . . ?
C27A C26A C5A 107.3(7) . . ?
C27A C26A S3A 114.3(7) . . ?
C5A C26A S3A 138.4(8) . . ?
C28A C27A C26A 111.9(8) . . ?
C28A C27A N2A 137.2(9) . . ?
C26A C27A N2A 110.9(7) . . ?
C27A C28A C29A 113.3(9) . . ?
C27A C28A S4A 136.5(7) . . ?
C29A C28A S4A 110.2(7) . . ?
C30A C29A C28A 116.9(9) . . ?
C30A C29A S3A 131.6(7) . . ?
C28A C29A S3A 111.4(7) . . ?
C29A C30A C31A 109.2(8) . . ?
C29A C30A C88A 123.4(10) . . ?
C31A C30A C88A 127.2(8) . . ?
C30A C31A C32A 122.9(8) . . ?
C30A C31A S4A 113.1(7) . . ?
C32A C31A S4A 124.0(8) . . ?
C33A C32A C31A 139.0(9) . . ?
C32A C33A C41A 128.5(9) . . ?
C32A C33A C34A 124.6(8) . . ?
C41A C33A C34A 106.5(9) . . ?
O2A C34A C35A 121.5(9) . . ?
O2A C34A C33A 129.7(9) . . ?
C35A C34A C33A 108.8(7) . . ?
C36A C35A C40A 124.4(10) . . ?
C36A C35A C34A 127.9(9) . . ?
C40A C35A C34A 107.7(9) . . ?
C35A C36A C37A 118.0(10) . . ?
F3A C37A C38A 120.5(11) . . ?
F3A C37A C36A 120.7(10) . . ?
C38A C37A C36A 118.8(11) . . ?
C39A C38A F4A 116.4(11) . . ?
C39A C38A C37A 124.3(11) . . ?
F4A C38A C37A 119.3(11) . . ?
C38A C39A C40A 120.7(10) . . ?
C35A C40A C41A 110.0(8) . . ?
C35A C40A C39A 113.8(9) . . ?
C41A C40A C39A 136.2(9) . . ?
C42A C41A C33A 128.2(10) . . ?
C42A C41A C40A 124.6(9) . . ?
C33A C41A C40A 107.0(8) . . ?
C41A C42A C44A 125.9(10) . . ?
C41A C42A C43A 126.1(8) . . ?
C44A C42A C43A 107.7(8) . . ?
N5A C43A C42A 174.7(13) . . ?
N6A C44A C42A 175.5(13) . . ?
N1A C45A C46A 117.2(7) . . ?
C53A C46A C45A 110.6(6) . . ?
C53A C46A C47A 120.3(9) . . ?
C45A C46A C47A 108.6(7) . . ?
C48A C47A C46A 108.7(7) . . ?
C47A C48A C49A 109.5(8) . . ?
C48A C49A C50A 107.0(9) . . ?
C51A C50A C49A 109.4(9) . . ?
C50A C51A C52A 109.0(9) . . ?
C46A C53A C54A 109.2(7) . . ?
C53A C54A C55A 108.0(8) . . ?
C56A C55A C54A 109.2(8) . . ?
C57A C56A C55A 108.5(8) . . ?
C56A C57A C58A 108.7(9) . . ?
C57A C58A C59A 108.4(9) . . ?
C58A C59A C60A 108.3(9) . . ?
C11A C61A C62A 113.7(7) . . ?
C63A C62A C61A 109.8(7) . . ?
C62A C63A C64A 110.9(8) . . ?
C65A C64A C63A 106.6(8) . . ?
C66A C65A C64A 113.3(9) . . ?
C65A C66A C67A 112.1(7) . . ?
C68A C67A C66A 114.1(8) . . ?
C67A C68A C69A 116.7(8) . . ?
C68A C69A C70A 112.6(8) . . ?
C69A C70A C71A 107.2(9) . . ?
N2A C72A C73A 117.2(7) . . ?
C74A C73A C72A 111.6(7) . . ?
C74A C73A C80A 136.4(10) . . ?
C72A C73A C80A 110.6(6) . . ?
C73A C74A C75A 109.5(7) . . ?
C76A C75A C74A 110.8(8) . . ?
C77A C76A C75A 113.6(8) . . ?
C78A C77A C76A 117.2(8) . . ?
C77A C78A C79A 115.3(8) . . ?
C81A C80A C73A 111.8(8) . . ?
C80A C81A C82A 109.5(7) . . ?
C83A C82A C81A 112.4(7) . . ?
C82A C83A C84A 110.9(7) . . ?
C85A C84A C83A 111.7(7) . . ?
C86A C85A C84A 111.2(8) . . ?
C85A C86A C87A 110.3(9) . . ?
C30A C88A C89A 113.9(8) . . ?
C88A C89A C90A 109.9(8) . . ?
C89A C90A C91A 107.8(8) . . ?
C90A C91A C92A 107.3(8) . . ?
C93A C92A C91A 107.1(9) . . ?
C94A C93A C92A 108.3(9) . . ?
C93A C94A C95A 108.0(9) . . ?
C96A C95A C94A 108.6(9) . . ?
C95A C96A C97A 109.6(9) . . ?
C96A C97A C98A 109.0(9) . . ?
C7B S1B C10B 90.3(4) . . ?
C9B S2B C12B 91.4(4) . . ?
C26B S3B C29B 89.5(4) . . ?
C28B S4B C31B 90.8(4) . . ?
C1B N1B C8B 110.2(6) . . ?
C1B N1B C45B 132.7(7) . . ?
C8B N1B C45B 116.9(8) . . ?
C27B N2B C6B 108.0(7) . . ?
C27B N2B C72B 116.9(8) . . ?
C6B N2B C72B 130.5(8) . . ?
N1B C1B C6B 135.2(7) . . ?
N1B C1B C2B 106.1(7) . . ?
C6B C1B C2B 118.5(8) . . ?
C7B C2B C3B 132.2(8) . . ?
C7B C2B C1B 108.1(7) . . ?
C3B C2B C1B 119.7(8) . . ?
C2B C3B C4B 121.9(8) . . ?
C2B C3B Br1B 118.8(7) . . ?
C4B C3B Br1B 118.6(6) . . ?
C3B C4B C5B 117.7(8) . . ?
C3B C4B Br2B 120.2(6) . . ?
C5B C4B Br2B 121.2(7) . . ?
C26B C5B C6B 106.4(7) . . ?
C26B C5B C4B 131.2(8) . . ?
C6B C5B C4B 122.5(8) . . ?
C1B C6B N2B 133.4(7) . . ?
C1B C6B C5B 119.1(7) . . ?
N2B C6B C5B 107.5(7) . . ?
C2B C7B C8B 108.9(7) . . ?
C2B C7B S1B 140.6(6) . . ?
C8B C7B S1B 110.5(7) . . ?
C9B C8B C7B 115.0(7) . . ?
C9B C8B N1B 138.3(8) . . ?
C7B C8B N1B 106.6(8) . . ?
C8B C9B C10B 111.6(8) . . ?
C8B C9B S2B 137.9(7) . . ?
C10B C9B S2B 110.6(7) . . ?
C9B C10B C11B 116.8(8) . . ?
C9B C10B S1B 112.6(7) . . ?
C11B C10B S1B 130.6(6) . . ?
C10B C11B C12B 108.7(7) . . ?
C10B C11B C61B 124.2(8) . . ?
C12B C11B C61B 127.1(9) . . ?
C13B C12B C11B 120.0(8) . . ?
C13B C12B S2B 127.4(7) . . ?
C11B C12B S2B 112.6(7) . . ?
C12B C13B C14B 135.8(8) . . ?
C13B C14B C15B 124.7(9) . . ?
C13B C14B C22B 128.2(8) . . ?
C15B C14B C22B 107.2(8) . . ?
O1B C15B C14B 129.3(9) . . ?
O1B C15B C16B 123.2(8) . . ?
C14B C15B C16B 107.5(8) . . ?
C17B C16B C21B 126.9(9) . . ?
C17B C16B C15B 126.2(9) . . ?
C21B C16B C15B 106.9(8) . . ?
C16B C17B C18B 115.7(10) . . ?
F1B C18B C19B 123.2(10) . . ?
F1B C18B C17B 118.4(11) . . ?
C19B C18B C17B 118.4(10) . . ?
C20B C19B F2B 120.1(11) . . ?
C20B C19B C18B 124.1(10) . . ?
F2B C19B C18B 115.7(10) . . ?
C19B C20B C21B 121.6(10) . . ?
C16B C21B C22B 111.2(8) . . ?
C16B C21B C20B 113.3(8) . . ?
C22B C21B C20B 135.4(9) . . ?
C23B C22B C21B 126.2(8) . . ?
C23B C22B C14B 126.8(8) . . ?
C21B C22B C14B 107.1(7) . . ?
C22B C23B C25B 124.6(9) . . ?
C22B C23B C24B 129.2(9) . . ?
C25B C23B C24B 106.2(8) . . ?
N3B C24B C23B 174.0(12) . . ?
N4B C25B C23B 175.3(13) . . ?
C5B C26B C27B 107.1(8) . . ?
C5B C26B S3B 139.3(7) . . ?
C27B C26B S3B 113.6(7) . . ?
N2B C27B C26B 110.7(8) . . ?
N2B C27B C28B 138.0(8) . . ?
C26B C27B C28B 111.0(9) . . ?
C29B C28B C27B 112.6(8) . . ?
C29B C28B S4B 113.3(7) . . ?
C27B C28B S4B 134.1(8) . . ?
C28B C29B C30B 114.6(8) . . ?
C28B C29B S3B 113.2(7) . . ?
C30B C29B S3B 132.1(8) . . ?
C29B C30B C31B 107.8(9) . . ?
C29B C30B C88B 127.2(9) . . ?
C31B C30B C88B 125.0(9) . . ?
C32B C31B C30B 121.7(10) . . ?
C32B C31B S4B 124.3(7) . . ?
C30B C31B S4B 113.5(7) . . ?
C31B C32B C33B 139.0(11) . . ?
C34B C33B C32B 122.9(10) . . ?
C34B C33B C41B 109.1(9) . . ?
C32B C33B C41B 127.9(12) . . ?
O2B C34B C33B 130.1(10) . . ?
O2B C34B C35B 121.7(12) . . ?
C33B C34B C35B 108.1(11) . . ?
C40B C35B C36B 123.9(11) . . ?
C40B C35B C34B 106.8(11) . . ?
C36B C35B C34B 129.2(12) . . ?
C35B C36B C37B 116.6(13) . . ?
C38B C37B F3B 117.3(14) . . ?
C38B C37B C36B 122.0(14) . . ?
F3B C37B C36B 120.6(14) . . ?
C37B C38B F4B 123.9(15) . . ?
C37B C38B C39B 123.7(13) . . ?
F4B C38B C39B 112.4(14) . . ?
C38B C39B C40B 116.3(12) . . ?
C35B C40B C39B 117.4(12) . . ?
C35B C40B C41B 111.6(10) . . ?
C39B C40B C41B 131.0(12) . . ?
C42B C41B C33B 129.1(10) . . ?
C42B C41B C40B 126.7(10) . . ?
C33B C41B C40B 104.2(11) . . ?
C41B C42B C43B 128.2(9) . . ?
C41B C42B C44B 128.2(11) . . ?
C43B C42B C44B 103.6(10) . . ?
N5B C43B C42B 176.2(12) . . ?
N6B C44B C42B 168.9(16) . . ?
C46B C45B N1B 115.7(8) . . ?
C53B C46B C45B 113.3(8) . . ?
C53B C46B C47B 123.4(12) . . ?
C45B C46B C47B 111.3(7) . . ?
C46B C47B C48B 111.6(8) . . ?
C47B C48B C49B 106.9(8) . . ?
C50B C49B C48B 109.3(9) . . ?
C49B C50B C51B 108.1(9) . . ?
C52B C51B C50B 109.1(9) . . ?
C46B C53B C54B 116.1(8) . . ?
C55B C54B C53B 112.8(7) . . ?
C54B C55B C56B 113.9(8) . . ?
C55B C56B C57B 110.3(9) . . ?
C56B C57B C58B 109.2(9) . . ?
C59B C58B C57B 108.5(9) . . ?
C58B C59B C60B 108.5(9) . . ?
C11B C61B C62B 114.1(7) . . ?
C61B C62B C63B 107.0(7) . . ?
C64B C63B C62B 111.4(8) . . ?
C63B C64B C65B 110.8(8) . . ?
C64B C65B C66B 105.7(8) . . ?
C67B C66B C65B 107.6(8) . . ?
C68B C67B C66B 108.4(9) . . ?
C69B C68B C67B 110.8(9) . . ?
C68B C69B C70B 109.2(8) . . ?
C71B C70B C69B 108.3(8) . . ?
N2B C72B C73B 114.5(7) . . ?
C80B C73B C72B 112.2(7) . . ?
C80B C73B C74B 121.3(11) . . ?
C72B C73B C74B 107.0(7) . . ?
C73B C74B C75B 107.5(9) . . ?
C74B C75B C76B 106.5(9) . . ?
C77B C76B C75B 109.2(9) . . ?
C76B C77B C78B 109.3(9) . . ?
C77B C78B C79B 107.3(8) . . ?
C81B C80B C73B 116.0(8) . . ?
C80B C81B C82B 108.7(9) . . ?
C83B C82B C81B 107.0(8) . . ?
C84B C83B C82B 108.6(8) . . ?
C85B C84B C83B 110.0(9) . . ?
C84B C85B C86B 109.3(9) . . ?
C85B C86B C87B 109.2(9) . . ?
C30B C88B C89B 116.6(9) . . ?
C88B C89B C90B 112.8(8) . . ?
C89B C90B C91B 112.2(8) . . ?
C90B C91B C92B 108.4(8) . . ?
C93B C92B C91B 108.2(8) . . ?
C92B C93B C94B 108.4(9) . . ?
C95B C94B C93B 107.7(9) . . ?
C96B C95B C94B 109.2(9) . . ?
C95B C96B C97B 108.2(9) . . ?
C98B C97B C96B 108.3(9) . . ?
C10C S1C C7C 90.3(7) . . ?
C9C S2C C12C 92.9(6) . . ?
C26C S3C C29C 89.7(6) . . ?
C28C S4C C31C 89.6(6) . . ?
C8C N1C C1C 111.8(10) . . ?
C8C N1C C45C 115.6(9) . . ?
C1C N1C C45C 126.8(8) . . ?
C6C N2C C27C 103.8(9) . . ?
C6C N2C C72C 131.2(8) . . ?
C27C N2C C72C 119.1(8) . . ?
N1C C1C C2C 108.1(10) . . ?
N1C C1C C6C 135.6(11) . . ?
C2C C1C C6C 116.3(11) . . ?
C3C C2C C7C 135.7(13) . . ?
C3C C2C C1C 122.0(11) . . ?
C7C C2C C1C 102.3(12) . . ?
C2C C3C C4C 124.6(12) . . ?
C2C C3C Br1C 119.3(9) . . ?
C4C C3C Br1C 116.1(12) . . ?
C3C C4C C5C 114.9(12) . . ?
C3C C4C Br2C 127.3(11) . . ?
C5C C4C Br2C 117.8(10) . . ?
C6C C5C C26C 108.1(10) . . ?
C6C C5C C4C 122.9(10) . . ?
C26C C5C C4C 128.9(12) . . ?
C5C C6C N2C 111.4(9) . . ?
C5C C6C C1C 119.0(10) . . ?
N2C C6C C1C 129.6(10) . . ?
C8C C7C C2C 112.3(11) . . ?
C8C C7C S1C 112.9(9) . . ?
C2C C7C S1C 134.7(12) . . ?
N1C C8C C7C 105.5(10) . . ?
N1C C8C C9C 140.6(12) . . ?
C7C C8C C9C 113.9(11) . . ?
C8C C9C C10C 110.9(11) . . ?
C8C C9C S2C 136.0(10) . . ?
C10C C9C S2C 113.0(8) . . ?
C11C C10C C9C 110.7(12) . . ?
C11C C10C S1C 137.2(12) . . ?
C9C C10C S1C 112.0(9) . . ?
C10C C11C C12C 111.8(11) . . ?
C10C C11C C61C 127.4(13) . . ?
C12C C11C C61C 120.6(11) . . ?
C11C C12C C13C 120.3(11) . . ?
C11C C12C S2C 111.5(9) . . ?
C13C C12C S2C 128.1(11) . . ?
C14C C13C C12C 132.9(12) . . ?
C13C C14C C15C 130.4(12) . . ?
C13C C14C C22C 126.7(12) . . ?
C15C C14C C22C 102.9(11) . . ?
O1C C15C C14C 126.4(14) . . ?
O1C C15C C16C 120.6(13) . . ?
C14C C15C C16C 113.0(12) . . ?
C17C C16C C21C 130.6(12) . . ?
C17C C16C C15C 127.9(12) . . ?
C21C C16C C15C 101.2(11) . . ?
C16C C17C C18C 115.8(13) . . ?
F1C C18C C19C 130.7(16) . . ?
F1C C18C C17C 116.3(14) . . ?
C19C C18C C17C 112.8(14) . . ?
C20C C19C C18C 131.0(16) . . ?
C20C C19C F2C 118.1(16) . . ?
C18C C19C F2C 110.9(14) . . ?
C19C C20C C21C 119.8(13) . . ?
C22C C21C C16C 116.6(12) . . ?
C22C C21C C20C 133.5(12) . . ?
C16C C21C C20C 109.9(11) . . ?
C21C C22C C23C 132.4(12) . . ?
C21C C22C C14C 106.2(10) . . ?
C23C C22C C14C 121.4(11) . . ?
C22C C23C C24C 135.0(12) . . ?
C22C C23C C25C 122.4(13) . . ?
C24C C23C C25C 102.4(11) . . ?
N3C C24C C23C 170.1(15) . . ?
N4C C25C C23C 163.2(19) . . ?
C27C C26C C5C 104.6(10) . . ?
C27C C26C S3C 113.7(9) . . ?
C5C C26C S3C 141.7(10) . . ?
C26C C27C N2C 112.1(9) . . ?
C26C C27C C28C 112.0(10) . . ?
N2C C27C C28C 135.8(11) . . ?
C29C C28C C27C 110.4(10) . . ?
C29C C28C S4C 112.8(8) . . ?
C27C C28C S4C 136.6(9) . . ?
C28C C29C C30C 114.7(11) . . ?
C28C C29C S3C 114.1(8) . . ?
C30C C29C S3C 131.2(10) . . ?
C31C C30C C29C 109.0(10) . . ?
C31C C30C C88C 127.6(11) . . ?
C29C C30C C88C 123.3(12) . . ?
C30C C31C C32C 122.9(11) . . ?
C30C C31C S4C 113.8(8) . . ?
C32C C31C S4C 123.2(11) . . ?
C33C C32C C31C 139.3(12) . . ?
C32C C33C C34C 126.7(11) . . ?
C32C C33C C41C 128.5(12) . . ?
C34C C33C C41C 104.7(10) . . ?
O2C C34C C33C 130.9(11) . . ?
O2C C34C C35C 118.2(12) . . ?
C33C C34C C35C 110.9(11) . . ?
C36C C35C C40C 129.7(13) . . ?
C36C C35C C34C 127.1(13) . . ?
C40C C35C C34C 102.6(11) . . ?
C35C C36C C37C 116.4(14) . . ?
F3C C37C C38C 129.7(17) . . ?
F3C C37C C36C 118.0(16) . . ?
C38C C37C C36C 111.8(15) . . ?
C39C C38C C37C 130.9(16) . . ?
C39C C38C F4C 120.7(16) . . ?
C37C C38C F4C 108.1(14) . . ?
C38C C39C C40C 119.9(14) . . ?
C35C C40C C41C 115.9(11) . . ?
C35C C40C C39C 109.5(11) . . ?
C41C C40C C39C 134.5(13) . . ?
C42C C41C C40C 131.0(12) . . ?
C42C C41C C33C 123.1(11) . . ?
C40C C41C C33C 105.9(10) . . ?
C41C C42C C43C 134.0(11) . . ?
C41C C42C C44C 123.7(13) . . ?
C43C C42C C44C 102.2(12) . . ?
N5C C43C C42C 173.5(14) . . ?
N6C C44C C42C 149(2) . . ?
N1C C45C C46C 118.4(8) . . ?
C47C C46C C53C 110.6(9) . . ?
C47C C46C C45C 113.1(7) . . ?
C53C C46C C45C 113.1(7) . . ?
C46C C47C C48C 114.4(8) . . ?
C47C C48C C49C 106.2(8) . . ?
C50C C49C C48C 110.3(9) . . ?
C49C C50C C51C 108.2(9) . . ?
C52C C51C C50C 107.8(8) . . ?
C46C C53C C54C 114.5(8) . . ?
C53C C54C C55C 112.3(8) . . ?
C56C C55C C54C 111.3(8) . . ?
C55C C56C C57C 111.1(9) . . ?
C56C C57C C58C 108.7(9) . . ?
C59C C58C C57C 109.0(9) . . ?
C58C C59C C60C 109.2(9) . . ?
C62C C61C C11C 112.8(10) . . ?
C63C C62C C61C 104.8(10) . . ?
C62C C63C C64C 110.7(8) . . ?
C65C C64C C63C 109.3(7) . . ?
C64C C65C C66C 111.6(8) . . ?
C67C C66C C65C 107.6(8) . . ?
C68C C67C C66C 112.5(8) . . ?
C67C C68C C69C 109.6(8) . . ?
C70C C69C C68C 111.0(9) . . ?
C69C C70C C71C 109.1(9) . . ?
N2C C72C C73C 117.1(7) . . ?
C74C C73C C80C 112.7(8) . . ?
C74C C73C C72C 110.4(6) . . ?
C80C C73C C72C 112.4(6) . . ?
C73C C74C C75C 111.6(7) . . ?
C74C C75C C76C 108.7(7) . . ?
C77C C76C C75C 107.7(8) . . ?
C76C C77C C78C 107.1(8) . . ?
C79C C78C C77C 107.0(9) . . ?
C81C C80C C73C 113.9(7) . . ?
C80C C81C C82C 111.4(7) . . ?
C81C C82C C83C 110.5(7) . . ?
C82C C83C C84C 109.7(8) . . ?
C85C C84C C83C 110.3(8) . . ?
C84C C85C C86C 111.5(8) . . ?
C85C C86C C87C 111.1(9) . . ?
C30C C88C C89C 114.0(11) . . ?
C90C C89C C88C 111.9(9) . . ?
C89C C90C C91C 112.4(8) . . ?
C92C C91C C90C 109.7(8) . . ?
C91C C92C C93C 110.2(9) . . ?
C94C C93C C92C 107.9(9) . . ?
C93C C94C C95C 111.4(9) . . ?
C94C C95C C96C 107.1(8) . . ?
C97C C96C C95C 107.3(9) . . ?
C96C C97C C98C 107.3(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
Br1A C3A 1.907(10) . ?
Br2A C4A 1.895(10) . ?
S1A C7A 1.742(9) . ?
S1A C10A 1.775(10) . ?
S2A C9A 1.719(9) . ?
S2A C12A 1.797(9) . ?
S3A C26A 1.709(9) . ?
S3A C29A 1.767(10) . ?
S4A C28A 1.733(11) . ?
S4A C31A 1.742(9) . ?
O1A C15A 1.244(11) . ?
O2A C34A 1.228(9) . ?
N1A C8A 1.409(10) . ?
N1A C1A 1.413(10) . ?
N1A C45A 1.434(10) . ?
N2A C6A 1.382(11) . ?
N2A C27A 1.403(9) . ?
N2A C72A 1.473(11) . ?
C1A C6A 1.398(11) . ?
C1A C2A 1.427(13) . ?
C2A C3A 1.401(13) . ?
C2A C7A 1.408(11) . ?
C3A C4A 1.350(12) . ?
C4A C5A 1.364(13) . ?
C5A C26A 1.441(12) . ?
C5A C6A 1.475(12) . ?
C7A C8A 1.402(13) . ?
C8A C9A 1.391(11) . ?
C9A C10A 1.352(12) . ?
C10A C11A 1.424(12) . ?
C11A C12A 1.393(14) . ?
C11A C61A 1.472(11) . ?
C12A C13A 1.366(12) . ?
C13A C14A 1.375(14) . ?
C14A C15A 1.429(14) . ?
C14A C22A 1.490(12) . ?
C15A C16A 1.473(14) . ?
C16A C17A 1.352(16) . ?
C16A C21A 1.405(14) . ?
C17A C18A 1.377(15) . ?
C18A C19A 1.271(18) . ?
C18A F1A 1.433(16) . ?
C19A C20A 1.278(16) . ?
C19A F2A 1.357(12) . ?
C20A C21A 1.452(14) . ?
C21A C22A 1.404(14) . ?
C22A C23A 1.373(14) . ?
C23A C25A 1.424(8) . ?
C23A C24A 1.427(9) . ?
C24A N3A 1.095(16) . ?
C25A N4A 1.131(12) . ?
C26A C27A 1.394(12) . ?
C27A C28A 1.360(11) . ?
C28A C29A 1.398(12) . ?
C29A C30A 1.369(12) . ?
C30A C31A 1.421(14) . ?
C30A C88A 1.487(11) . ?
C31A C32A 1.430(13) . ?
C32A C33A 1.328(13) . ?
C33A C41A 1.467(12) . ?
C33A C34A 1.475(13) . ?
C34A C35A 1.459(13) . ?
C35A C36A 1.356(13) . ?
C35A C40A 1.408(12) . ?
C36A C37A 1.431(14) . ?
C37A F3A 1.275(12) . ?
C37A C38A 1.354(14) . ?
C38A C39A 1.300(14) . ?
C38A F4A 1.308(11) . ?
C39A C40A 1.483(14) . ?
C40A C41A 1.474(14) . ?
C41A C42A 1.348(12) . ?
C42A C44A 1.432(8) . ?
C42A C43A 1.456(9) . ?
C43A N5A 1.175(14) . ?
C44A N6A 1.152(12) . ?
C45A C46A 1.535(8) . ?
C46A C53A 1.529(8) . ?
C46A C47A 1.541(8) . ?
C47A C48A 1.533(9) . ?
C48A C49A 1.546(9) . ?
C49A C50A 1.547(9) . ?
C50A C51A 1.525(10) . ?
C51A C52A 1.552(9) . ?
C53A C54A 1.540(9) . ?
C54A C55A 1.542(8) . ?
C55A C56A 1.536(9) . ?
C56A C57A 1.535(9) . ?
C57A C58A 1.538(10) . ?
C58A C59A 1.539(10) . ?
C59A C60A 1.545(10) . ?
C61A C62A 1.531(8) . ?
C62A C63A 1.519(8) . ?
C63A C64A 1.545(9) . ?
C64A C65A 1.533(9) . ?
C65A C66A 1.503(9) . ?
C66A C67A 1.534(8) . ?
C67A C68A 1.491(9) . ?
C68A C69A 1.502(9) . ?
C69A C70A 1.542(9) . ?
C70A C71A 1.550(9) . ?
C72A C73A 1.522(7) . ?
C73A C74A 1.518(8) . ?
C73A C80A 1.535(8) . ?
C74A C75A 1.530(9) . ?
C75A C76A 1.517(9) . ?
C76A C77A 1.490(9) . ?
C77A C78A 1.485(8) . ?
C78A C79A 1.514(9) . ?
C80A C81A 1.525(8) . ?
C81A C82A 1.532(8) . ?
C82A C83A 1.518(8) . ?
C83A C84A 1.527(8) . ?
C84A C85A 1.527(8) . ?
C85A C86A 1.524(9) . ?
C86A C87A 1.540(9) . ?
C88A C89A 1.532(8) . ?
C89A C90A 1.532(9) . ?
C90A C91A 1.548(9) . ?
C91A C92A 1.548(10) . ?
C92A C93A 1.544(10) . ?
C93A C94A 1.533(9) . ?
C94A C95A 1.552(9) . ?
C95A C96A 1.529(10) . ?
C96A C97A 1.535(9) . ?
C97A C98A 1.539(10) . ?
Br1B C3B 1.878(9) . ?
Br2B C4B 1.828(9) . ?
S1B C7B 1.737(9) . ?
S1B C10B 1.759(9) . ?
S2B C9B 1.731(10) . ?
S2B C12B 1.768(9) . ?
S3B C26B 1.726(10) . ?
S3B C29B 1.760(8) . ?
S4B C28B 1.710(8) . ?
S4B C31B 1.718(11) . ?
O1B C15B 1.205(11) . ?
O2B C34B 1.174(13) . ?
N1B C1B 1.358(11) . ?
N1B C8B 1.421(10) . ?
N1B C45B 1.499(10) . ?
N2B C27B 1.321(11) . ?
N2B C6B 1.408(9) . ?
N2B C72B 1.474(9) . ?
C1B C6B 1.401(12) . ?
C1B C2B 1.477(10) . ?
C2B C7B 1.360(12) . ?
C2B C3B 1.394(12) . ?
C3B C4B 1.396(13) . ?
C4B C5B 1.425(11) . ?
C5B C26B 1.397(12) . ?
C5B C6B 1.421(11) . ?
C7B C8B 1.420(11) . ?
C8B C9B 1.364(12) . ?
C9B C10B 1.397(11) . ?
C10B C11B 1.416(13) . ?
C11B C12B 1.429(12) . ?
C11B C61B 1.446(10) . ?
C12B C13B 1.343(12) . ?
C13B C14B 1.445(12) . ?
C14B C15B 1.444(11) . ?
C14B C22B 1.465(11) . ?
C15B C16B 1.496(11) . ?
C16B C17B 1.356(11) . ?
C16B C21B 1.383(11) . ?
C17B C18B 1.431(12) . ?
C18B F1B 1.300(11) . ?
C18B C19B 1.379(13) . ?
C19B C20B 1.276(12) . ?
C19B F2B 1.343(10) . ?
C20B C21B 1.452(11) . ?
C21B C22B 1.438(11) . ?
C22B C23B 1.362(11) . ?
C23B C25B 1.455(8) . ?
C23B C24B 1.457(8) . ?
C24B N3B 1.138(11) . ?
C25B N4B 1.173(12) . ?
C26B C27B 1.403(11) . ?
C27B C28B 1.428(12) . ?
C28B C29B 1.366(13) . ?
C29B C30B 1.427(13) . ?
C30B C31B 1.445(12) . ?
C30B C88B 1.461(13) . ?
C31B C32B 1.377(12) . ?
C32B C33B 1.396(12) . ?
C33B C34B 1.393(16) . ?
C33B C41B 1.459(14) . ?
C34B C35B 1.523(14) . ?
C35B C40B 1.325(15) . ?
C35B C36B 1.370(16) . ?
C36B C37B 1.397(16) . ?
C37B C38B 1.269(17) . ?
C37B F3B 1.296(15) . ?
C38B F4B 1.332(13) . ?
C38B C39B 1.371(17) . ?
C39B C40B 1.469(15) . ?
C40B C41B 1.510(15) . ?
C41B C42B 1.338(14) . ?
C42B C43B 1.452(9) . ?
C42B C44B 1.469(9) . ?
C43B N5B 1.111(13) . ?
C44B N6B 1.141(13) . ?
C45B C46B 1.498(8) . ?
C46B C53B 1.474(8) . ?
C46B C47B 1.526(8) . ?
C47B C48B 1.534(9) . ?
C48B C49B 1.556(9) . ?
C49B C50B 1.536(10) . ?
C50B C51B 1.550(9) . ?
C51B C52B 1.549(10) . ?
C53B C54B 1.508(8) . ?
C54B C55B 1.505(8) . ?
C55B C56B 1.518(9) . ?
C56B C57B 1.528(9) . ?
C57B C58B 1.541(9) . ?
C58B C59B 1.534(10) . ?
C59B C60B 1.542(10) . ?
C61B C62B 1.545(8) . ?
C62B C63B 1.546(9) . ?
C63B C64B 1.496(9) . ?
C64B C65B 1.544(9) . ?
C65B C66B 1.563(9) . ?
C66B C67B 1.543(9) . ?
C67B C68B 1.535(9) . ?
C68B C69B 1.521(9) . ?
C69B C70B 1.551(9) . ?
C70B C71B 1.542(10) . ?
C72B C73B 1.538(8) . ?
C73B C80B 1.502(9) . ?
C73B C74B 1.542(9) . ?
C74B C75B 1.545(10) . ?
C75B C76B 1.555(10) . ?
C76B C77B 1.521(9) . ?
C77B C78B 1.541(10) . ?
C78B C79B 1.546(9) . ?
C80B C81B 1.496(9) . ?
C81B C82B 1.558(9) . ?
C82B C83B 1.546(9) . ?
C83B C84B 1.540(9) . ?
C84B C85B 1.531(9) . ?
C85B C86B 1.538(10) . ?
C86B C87B 1.539(10) . ?
C88B C89B 1.505(9) . ?
C89B C90B 1.520(8) . ?
C90B C91B 1.526(9) . ?
C91B C92B 1.554(9) . ?
C92B C93B 1.534(9) . ?
C93B C94B 1.545(9) . ?
C94B C95B 1.542(10) . ?
C95B C96B 1.531(10) . ?
C96B C97B 1.548(10) . ?
C97B C98B 1.525(10) . ?
Br1C C3C 1.903(13) . ?
Br2C C4C 1.913(15) . ?
S1C C10C 1.730(13) . ?
S1C C7C 1.789(11) . ?
S2C C9C 1.649(12) . ?
S2C C12C 1.700(13) . ?
S3C C26C 1.706(12) . ?
S3C C29C 1.748(13) . ?
S4C C28C 1.697(11) . ?
S4C C31C 1.752(11) . ?
O1C C15C 1.233(15) . ?
O2C C34C 1.242(14) . ?
N1C C8C 1.340(12) . ?
N1C C1C 1.352(13) . ?
N1C C45C 1.452(13) . ?
N2C C6C 1.395(12) . ?
N2C C27C 1.397(12) . ?
N2C C72C 1.455(11) . ?
C1C C2C 1.417(15) . ?
C1C C6C 1.473(13) . ?
C2C C3C 1.329(17) . ?
C2C C7C 1.411(15) . ?
C3C C4C 1.389(16) . ?
C4C C5C 1.455(15) . ?
C5C C6C 1.361(14) . ?
C5C C26C 1.424(15) . ?
C7C C8C 1.349(16) . ?
C8C C9C 1.425(9) . ?
C9C C10C 1.457(16) . ?
C10C C11C 1.377(14) . ?
C11C C12C 1.440(17) . ?
C11C C61C 1.544(16) . ?
C12C C13C 1.447(15) . ?
C13C C14C 1.358(16) . ?
C14C C15C 1.404(14) . ?
C14C C22C 1.554(13) . ?
C15C C16C 1.523(14) . ?
C16C C17C 1.335(14) . ?
C16C C21C 1.390(14) . ?
C17C C18C 1.489(15) . ?
C18C F1C 1.316(14) . ?
C18C C19C 1.351(16) . ?
C19C C20C 1.265(15) . ?
C19C F2C 1.363(14) . ?
C20C C21C 1.485(14) . ?
C21C C22C 1.373(13) . ?
C22C C23C 1.384(13) . ?
C23C C24C 1.455(8) . ?
C23C C25C 1.458(8) . ?
C24C N3C 1.160(13) . ?
C25C N4C 1.214(15) . ?
C26C C27C 1.392(14) . ?
C27C C28C 1.435(12) . ?
C28C C29C 1.375(14) . ?
C29C C30C 1.404(14) . ?
C30C C31C 1.384(16) . ?
C30C C88C 1.491(16) . ?
C31C C32C 1.433(15) . ?
C32C C33C 1.309(15) . ?
C33C C34C 1.409(13) . ?
C33C C41C 1.537(13) . ?
C34C C35C 1.532(13) . ?
C35C C36C 1.335(14) . ?
C35C C40C 1.382(14) . ?
C36C C37C 1.477(16) . ?
C37C F3C 1.281(15) . ?
C37C C38C 1.352(16) . ?
C38C C39C 1.256(15) . ?
C38C F4C 1.377(14) . ?
C39C C40C 1.498(14) . ?
C40C C41C 1.387(13) . ?
C41C C42C 1.363(13) . ?
C42C C43C 1.438(8) . ?
C42C C44C 1.460(8) . ?
C43C N5C 1.118(12) . ?
C44C N6C 1.226(17) . ?
C45C C46C 1.520(8) . ?
C46C C47C 1.488(8) . ?
C46C C53C 1.506(8) . ?
C47C C48C 1.529(9) . ?
C48C C49C 1.565(9) . ?
C49C C50C 1.514(9) . ?
C50C C51C 1.562(9) . ?
C51C C52C 1.542(10) . ?
C53C C54C 1.515(8) . ?
C54C C55C 1.520(8) . ?
C55C C56C 1.518(9) . ?
C56C C57C 1.532(9) . ?
C57C C58C 1.549(10) . ?
C58C C59C 1.532(10) . ?
C59C C60C 1.550(9) . ?
C61C C62C 1.536(9) . ?
C62C C63C 1.536(8) . ?
C63C C64C 1.539(9) . ?
C64C C65C 1.522(8) . ?
C65C C66C 1.544(9) . ?
C66C C67C 1.534(8) . ?
C67C C68C 1.520(9) . ?
C68C C69C 1.541(9) . ?
C69C C70C 1.522(9) . ?
C70C C71C 1.536(9) . ?
C72C C73C 1.526(8) . ?
C73C C74C 1.524(8) . ?
C73C C80C 1.525(7) . ?
C74C C75C 1.527(8) . ?
C75C C76C 1.549(9) . ?
C76C C77C 1.544(9) . ?
C77C C78C 1.548(9) . ?
C78C C79C 1.546(10) . ?
C80C C81C 1.516(8) . ?
C81C C82C 1.532(8) . ?
C82C C83C 1.531(9) . ?
C83C C84C 1.539(9) . ?
C84C C85C 1.522(9) . ?
C85C C86C 1.528(9) . ?
C86C C87C 1.534(10) . ?
C88C C89C 1.535(9) . ?
C89C C90C 1.491(9) . ?
C90C C91C 1.538(9) . ?
C91C C92C 1.516(9) . ?
C92C C93C 1.536(9) . ?
C93C C94C 1.526(9) . ?
C94C C95C 1.528(9) . ?
C95C C96C 1.557(9) . ?
C96C C97C 1.547(10) . ?
C97C C98C 1.551(10) . ?
