#------------------------------------------------------------------------------
#$Date: 2025-10-06 09:31:53 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302481 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/55/1575527.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_1575527
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 H118 Br2 F4 N6 O2 S4'
_chemical_formula_weight         1776.04
_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                91.5233(8)
_cell_angle_beta                 91.3027(8)
_cell_angle_gamma                103.5981(10)
_cell_formula_units_Z            6
_cell_length_a                   21.1860(6)
_cell_length_b                   21.4353(6)
_cell_length_c                   32.1951(8)
_cell_measurement_reflns_used    37710
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      74.67
_cell_measurement_theta_min      2.51
_cell_volume                     14199.5(7)
_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 0.997
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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       32
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            94350
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    2.367
_exptl_absorpt_correction_T_max  0.8064
_exptl_absorpt_correction_T_min  0.5475
_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    1.246
_exptl_crystal_description       lath
_exptl_crystal_F_000             5604
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.430
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2821
_refine_ls_number_reflns         53733
_refine_ls_number_restraints     1382
_refine_ls_restrained_S_all      1.734
_refine_ls_R_factor_all          0.1738
_refine_ls_R_factor_gt           0.1384
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3734
_refine_ls_wR_factor_ref         0.4313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                33701
_reflns_number_total             53733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc04976h2.cif
_cod_data_source_block           ic22409_sq
_cod_depositor_comments
'Adding full bibliography for 1575527--1575529.cif.'
_cod_database_code               1575527
_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   0.364
_shelx_estimated_absorpt_t_max   0.863
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 0.85429(5) 0.55411(4) 0.96855(3) 0.1008(3) Uani 1 1 d . . . . .
Br2A Br 0.80496(5) 0.54203(4) 1.06843(3) 0.0981(3) Uani 1 1 d . . . . .
S1A S 0.85698(9) 0.45495(9) 0.88351(5) 0.0843(4) Uani 1 1 d . . . . .
S2A S 0.81576(8) 0.25961(8) 0.84638(5) 0.0785(4) Uani 1 1 d . . . . .
S3A S 0.73143(9) 0.42494(9) 1.13434(5) 0.0856(4) Uani 1 1 d . . . . .
S4A S 0.63981(8) 0.22785(9) 1.13534(5) 0.0822(4) Uani 1 1 d . . . . .
F1A F 0.7911(3) -0.0607(2) 0.70815(17) 0.1117(14) Uani 1 1 d . . . . .
F2A F 0.8415(3) -0.0111(3) 0.63834(15) 0.1149(15) Uani 1 1 d . . . . .
F3A F 0.5142(3) -0.1250(3) 1.2191(3) 0.148(2) Uani 1 1 d . . . . .
F4A F 0.4870(3) -0.0962(3) 1.2969(2) 0.153(3) Uani 1 1 d . . . . .
O1A O 0.8125(3) 0.1487(3) 0.80269(15) 0.0974(14) Uani 1 1 d . . . . .
O2A O 0.5990(3) 0.1079(3) 1.16232(17) 0.1046(16) Uani 1 1 d . . . . .
N1A N 0.7675(3) 0.3125(3) 0.94701(16) 0.0765(12) Uani 1 1 d . . . . .
N2A N 0.7054(3) 0.3029(3) 1.04093(16) 0.0763(12) Uani 1 1 d . . . . .
N3A N 0.9707(5) 0.3656(4) 0.6943(2) 0.123(3) Uani 1 1 d . . . . .
N4A N 0.9502(6) 0.2093(5) 0.6087(3) 0.155(4) Uani 1 1 d . U . . .
N5A N 0.5794(7) 0.2899(7) 1.3147(4) 0.163(4) Uani 1 1 d . . . . .
N6A N 0.5119(6) 0.1092(7) 1.3700(3) 0.173(5) Uani 1 1 d . . . . .
C1A C 0.7669(3) 0.3573(3) 0.9786(2) 0.0785(15) Uani 1 1 d . . . . .
C2A C 0.8002(3) 0.4203(4) 0.9647(2) 0.0815(16) Uani 1 1 d . . . . .
C3A C 0.8107(3) 0.4769(3) 0.9913(2) 0.0770(15) Uani 1 1 d . . . . .
C4A C 0.7914(3) 0.4709(4) 1.0310(2) 0.0809(16) Uani 1 1 d . . . . .
C5A C 0.7573(3) 0.4110(4) 1.0456(2) 0.0832(17) Uani 1 1 d . . . . .
C6A C 0.7417(3) 0.3539(3) 1.0190(2) 0.0777(15) Uani 1 1 d . . . . .
C7A C 0.8191(3) 0.4107(3) 0.92451(19) 0.0774(15) Uani 1 1 d . . . . .
C8A C 0.8004(3) 0.3450(3) 0.91471(18) 0.0768(15) Uani 1 1 d . . . . .
C9A C 0.8189(3) 0.3288(3) 0.8747(2) 0.0772(15) Uani 1 1 d . . . . .
C10A C 0.8491(3) 0.3832(3) 0.85448(19) 0.0781(15) Uani 1 1 d . . . . .
C11A C 0.8691(3) 0.3704(3) 0.81450(19) 0.0816(16) Uani 1 1 d D . . . .
C12A C 0.8546(3) 0.3049(3) 0.8054(2) 0.0810(16) Uani 1 1 d . . . . .
C13A C 0.8707(3) 0.2798(3) 0.76723(19) 0.0819(16) Uani 1 1 d . . . . .
H13A H 0.891410 0.312510 0.749412 0.098 Uiso 1 1 calc R U . . .
C14A C 0.8638(3) 0.2197(4) 0.74958(19) 0.0803(16) Uani 1 1 d . . . . .
C15A C 0.8333(3) 0.1585(4) 0.7681(2) 0.0814(16) Uani 1 1 d . . . . .
C16A C 0.8320(3) 0.1074(4) 0.7370(2) 0.0824(17) Uani 1 1 d . . . . .
C17A C 0.8085(3) 0.0420(4) 0.7408(2) 0.0858(17) Uani 1 1 d . . . . .
H17A H 0.790427 0.024269 0.765870 0.103 Uiso 1 1 calc R U . . .
C18A C 0.8127(3) 0.0040(4) 0.7065(3) 0.0880(18) Uani 1 1 d . . . . .
C19A C 0.8392(4) 0.0301(4) 0.6701(2) 0.092(2) Uani 1 1 d . . . . .
C20A C 0.8618(4) 0.0930(4) 0.6658(2) 0.0892(19) Uani 1 1 d . . . . .
H20A H 0.878991 0.109587 0.640251 0.107 Uiso 1 1 calc R U . . .
C21A C 0.8594(3) 0.1341(4) 0.7002(2) 0.0841(17) Uani 1 1 d . . . . .
C22A C 0.8832(4) 0.2050(4) 0.70737(19) 0.0851(17) Uani 1 1 d . . . . .
C23A C 0.9177(4) 0.2454(4) 0.6807(2) 0.093(2) Uani 1 1 d . . . . .
C24A C 0.9480(4) 0.3130(5) 0.6882(2) 0.104(2) Uani 1 1 d . . . . .
C25A C 0.9371(5) 0.2271(5) 0.6397(3) 0.112(3) Uani 1 1 d . . . . .
C26A C 0.7320(3) 0.3919(4) 1.0842(2) 0.0805(16) Uani 1 1 d . . . . .
C27A C 0.7013(3) 0.3280(3) 1.0807(2) 0.0768(15) Uani 1 1 d . . . . .
C28A C 0.6764(3) 0.3026(4) 1.1183(2) 0.0804(16) Uani 1 1 d . . . . .
C29A C 0.6895(3) 0.3488(4) 1.1507(2) 0.0824(16) Uani 1 1 d . . . . .
C30A C 0.6696(3) 0.3262(4) 1.1891(2) 0.0853(17) Uani 1 1 d . . . . .
C31A C 0.6406(3) 0.2579(4) 1.1868(2) 0.0860(18) Uani 1 1 d . . . . .
C32A C 0.6156(3) 0.2235(4) 1.2210(2) 0.0884(19) Uani 1 1 d . . . . .
H32A H 0.617420 0.250590 1.245032 0.106 Uiso 1 1 calc R U . . .
C33A C 0.5897(3) 0.1625(4) 1.2288(2) 0.0863(19) Uani 1 1 d . . . . .
C34A C 0.5847(3) 0.1075(5) 1.1986(3) 0.099(2) Uani 1 1 d . . . . .
C35A C 0.5613(3) 0.0474(5) 1.2209(3) 0.097(2) Uani 1 1 d . . . . .
C36A C 0.5505(4) -0.0144(6) 1.2056(4) 0.116(3) Uani 1 1 d . . . . .
H36A H 0.559687 -0.023685 1.177653 0.139 Uiso 1 1 calc R U . . .
C37A C 0.5256(4) -0.0628(6) 1.2324(4) 0.127(4) Uani 1 1 d . . . . .
C38A C 0.5116(4) -0.0475(6) 1.2725(4) 0.117(3) Uani 1 1 d . . . . .
C39A C 0.5211(4) 0.0109(5) 1.2870(3) 0.107(2) Uani 1 1 d . U . . .
H39A H 0.509858 0.018891 1.314660 0.129 Uiso 1 1 calc R U . . .
C40A C 0.5479(3) 0.0622(5) 1.2620(3) 0.100(2) Uani 1 1 d . . . . .
C41A C 0.5639(3) 0.1341(5) 1.2683(3) 0.099(2) Uani 1 1 d . . . . .
C42A C 0.5562(4) 0.1663(6) 1.3035(3) 0.114(3) Uani 1 1 d . . . . .
C43A C 0.5693(6) 0.2350(9) 1.3111(3) 0.128(4) Uani 1 1 d . . . . .
C44A C 0.5318(5) 0.1369(6) 1.3420(3) 0.135(4) Uani 1 1 d . . . . .
C45A C 0.7516(3) 0.2427(3) 0.94636(18) 0.0789(15) Uani 1 1 d D . . . .
H45A H 0.739242 0.227450 0.917345 0.095 Uiso 1 1 calc R U . . .
H45B H 0.712472 0.228449 0.963100 0.095 Uiso 1 1 calc R U . . .
C46A C 0.8023(5) 0.2084(3) 0.9617(3) 0.138(3) Uani 1 1 d D U . . .
H46A H 0.834986 0.216999 0.939408 0.166 Uiso 1 1 calc R U . . .
C47A C 0.8411(5) 0.2383(6) 0.9988(4) 0.172(5) Uani 1 1 d D . . . .
H47A H 0.812855 0.231549 1.023153 0.206 Uiso 1 1 calc R U . . .
H47B H 0.854854 0.285177 0.994965 0.206 Uiso 1 1 calc R U . . .
C48A C 0.9001(4) 0.2141(5) 1.0085(3) 0.132(3) Uani 1 1 d D . . . .
H48A H 0.906232 0.214078 1.039071 0.158 Uiso 1 1 calc R U . . .
H48B H 0.892329 0.168981 0.997998 0.158 Uiso 1 1 calc R U . . .
C49A C 0.9613(4) 0.2514(6) 0.9907(4) 0.156(4) Uani 1 1 d D . . . .
H49A H 0.961906 0.297748 0.992771 0.187 Uiso 1 1 calc R U . . .
H49B H 0.961928 0.239268 0.960852 0.187 Uiso 1 1 calc R U . . .
C50A C 1.0223(5) 0.2404(11) 1.0127(6) 0.236(9) Uani 1 1 d D . . . .
H50A H 1.018975 0.193811 1.015443 0.284 Uiso 1 1 calc R U . . .
H50B H 1.027838 0.261101 1.040780 0.284 Uiso 1 1 calc R U . . .
C51A C 1.0808(6) 0.2703(13) 0.9856(6) 0.300 Uiso 1 1 d D U . . .
H51A H 1.082378 0.241457 0.961323 0.360 Uiso 1 1 calc R U . . .
H51B H 1.075790 0.312027 0.975266 0.360 Uiso 1 1 calc R U . . .
C52A C 1.1435(6) 0.2801(13) 1.0119(7) 0.300 Uiso 1 1 d D U . . .
H52A H 1.180580 0.299059 0.994932 0.450 Uiso 1 1 calc R U . . .
H52B H 1.141763 0.309034 1.035694 0.450 Uiso 1 1 calc R U . . .
H52C H 1.148333 0.238659 1.021789 0.450 Uiso 1 1 calc R U . . .
C53A C 0.7782(5) 0.1360(3) 0.9583(3) 0.137(3) Uani 1 1 d D . . . .
H53A H 0.734736 0.123470 0.970479 0.164 Uiso 1 1 calc R U . . .
H53B H 0.808003 0.115986 0.974557 0.164 Uiso 1 1 calc R U . . .
C54A C 0.7739(5) 0.1105(3) 0.9135(3) 0.120(3) Uani 1 1 d D . . . .
H54A H 0.815618 0.127450 0.899849 0.144 Uiso 1 1 calc R U . . .
H54B H 0.739290 0.124839 0.897964 0.144 Uiso 1 1 calc R U . . .
C55A C 0.7586(5) 0.0360(3) 0.9129(3) 0.120(3) Uani 1 1 d D . . . .
H55A H 0.791976 0.021825 0.929832 0.144 Uiso 1 1 calc R U . . .
H55B H 0.715854 0.019136 0.925314 0.144 Uiso 1 1 calc R U . . .
C56A C 0.7577(5) 0.0094(3) 0.8684(3) 0.120(3) Uani 1 1 d D . . . .
H56A H 0.799096 0.029146 0.855212 0.144 Uiso 1 1 calc R U . . .
H56B H 0.721861 0.020489 0.852093 0.144 Uiso 1 1 calc R U . . .
C57A C 0.7483(5) -0.0639(3) 0.8682(3) 0.120(3) Uani 1 1 d D . . . .
H57A H 0.781633 -0.074916 0.886783 0.144 Uiso 1 1 calc R U . . .
H57B H 0.705060 -0.083681 0.879049 0.144 Uiso 1 1 calc R U . . .
C58A C 0.7534(5) -0.0912(4) 0.8248(3) 0.126(3) Uani 1 1 d D . . . .
H58A H 0.797219 -0.072459 0.814364 0.151 Uiso 1 1 calc R U . . .
H58B H 0.721188 -0.078720 0.806011 0.151 Uiso 1 1 calc R U . . .
C59A C 0.7419(7) -0.1641(4) 0.8237(4) 0.151(4) Uani 1 1 d D . . . .
H59A H 0.697093 -0.183336 0.832273 0.181 Uiso 1 1 calc R U . . .
H59B H 0.772457 -0.177092 0.843556 0.181 Uiso 1 1 calc R U . . .
C60A C 0.7517(7) -0.1893(6) 0.7795(4) 0.166(5) Uani 1 1 d D . . . .
H60A H 0.744136 -0.236183 0.779310 0.250 Uiso 1 1 calc R U . . .
H60B H 0.721021 -0.176920 0.759992 0.250 Uiso 1 1 calc R U . . .
H60C H 0.796258 -0.170687 0.771255 0.250 Uiso 1 1 calc R U . . .
C61A C 0.8987(4) 0.4243(3) 0.7859(2) 0.098(2) Uani 1 1 d D . . . .
H61A H 0.930025 0.458348 0.802046 0.118 Uiso 1 1 calc R U . . .
H61B H 0.922614 0.407379 0.763897 0.118 Uiso 1 1 calc R U . . .
C62A C 0.8469(6) 0.4528(5) 0.7660(4) 0.179(5) Uani 1 1 d D . . . .
H62A H 0.822732 0.468747 0.788318 0.215 Uiso 1 1 calc R U . . .
H62B H 0.868440 0.490210 0.749935 0.215 Uiso 1 1 calc R U . . .
C63A C 0.7991(7) 0.4071(7) 0.7377(6) 0.220(8) Uani 1 1 d D . . . .
H63A H 0.766545 0.378400 0.754399 0.264 Uiso 1 1 calc R U . . .
H63B H 0.822099 0.380283 0.721119 0.264 Uiso 1 1 calc R U . . .
C64A C 0.7650(7) 0.4449(9) 0.7086(6) 0.262(10) Uani 1 1 d D U . . .
H64A H 0.774556 0.490333 0.718591 0.315 Uiso 1 1 calc R U . . .
H64B H 0.782599 0.443697 0.680442 0.315 Uiso 1 1 calc R U . . .
C65A C 0.6925(7) 0.4186(10) 0.7061(7) 0.300 Uiso 1 1 d D U . . .
H65A H 0.675495 0.413036 0.734491 0.360 Uiso 1 1 calc R U . . .
H65B H 0.682306 0.376002 0.691504 0.360 Uiso 1 1 calc R U . . .
C66A C 0.6597(7) 0.4648(8) 0.6826(5) 0.300 Uiso 1 1 d D U . . .
H66A H 0.616306 0.441287 0.671711 0.360 Uiso 1 1 calc R U . . .
H66B H 0.653978 0.499717 0.701774 0.360 Uiso 1 1 calc R U . . .
C67A C 0.7019(8) 0.4932(10) 0.6465(6) 0.300 Uiso 1 1 d D U . . .
H67A H 0.706091 0.458321 0.626754 0.360 Uiso 1 1 calc R U . . .
H67B H 0.745939 0.514922 0.657307 0.360 Uiso 1 1 calc R U . . .
C68A C 0.6715(8) 0.5416(7) 0.6238(5) 0.300 Uiso 1 1 d D U . . .
H68A H 0.701295 0.562780 0.602426 0.360 Uiso 1 1 calc R U . . .
H68B H 0.664975 0.575187 0.643901 0.360 Uiso 1 1 calc R U . . .
C69A C 0.6059(8) 0.5074(8) 0.6031(6) 0.300 Uiso 1 1 d D U . . .
H69A H 0.583069 0.539385 0.592471 0.360 Uiso 1 1 calc R U . . .
H69B H 0.577993 0.481041 0.623499 0.360 Uiso 1 1 calc R U . . .
C70A C 0.6200(11) 0.4641(9) 0.5667(5) 0.300 Uiso 1 1 d D U . . .
H70A H 0.608921 0.480584 0.539760 0.360 Uiso 1 1 calc R U . . .
H70B H 0.666548 0.463488 0.567196 0.360 Uiso 1 1 calc R U . . .
C71A C 0.5777(9) 0.3960(8) 0.5727(5) 0.300 Uiso 1 1 d D U . . .
H71A H 0.585291 0.367201 0.550198 0.450 Uiso 1 1 calc R U . . .
H71B H 0.589092 0.380293 0.599465 0.450 Uiso 1 1 calc R U . . .
H71C H 0.531718 0.397314 0.572149 0.450 Uiso 1 1 calc R U . . .
C72A C 0.6502(3) 0.2512(3) 1.02412(19) 0.0865(17) Uani 1 1 d D . . . .
H72A H 0.623838 0.232007 1.047583 0.104 Uiso 1 1 calc R U . . .
H72B H 0.667958 0.217139 1.010738 0.104 Uiso 1 1 calc R U . . .
C73A C 0.6060(3) 0.2735(3) 0.9927(2) 0.101(2) Uani 1 1 d D . . . .
H73A H 0.632974 0.288499 0.968173 0.121 Uiso 1 1 calc R U . . .
C74A C 0.5811(4) 0.3301(4) 1.0086(3) 0.113(2) Uani 1 1 d D . . . .
H74A H 0.559022 0.346639 0.985376 0.135 Uiso 1 1 calc R U . . .
H74B H 0.618549 0.364816 1.018381 0.135 Uiso 1 1 calc R U . . .
C75A C 0.5344(5) 0.3137(4) 1.0437(3) 0.130(3) Uani 1 1 d D . . . .
H75A H 0.556942 0.299333 1.067616 0.156 Uiso 1 1 calc R U . . .
H75B H 0.497755 0.277730 1.034498 0.156 Uiso 1 1 calc R U . . .
C76A C 0.5079(5) 0.3710(5) 1.0576(3) 0.141(3) Uani 1 1 d D . . . .
H76A H 0.492987 0.390507 1.032781 0.169 Uiso 1 1 calc R U . . .
H76B H 0.469858 0.355837 1.075101 0.169 Uiso 1 1 calc R U . . .
C77A C 0.5583(5) 0.4216(5) 1.0819(4) 0.144(4) Uani 1 1 d D . . . .
H77A H 0.595142 0.439497 1.063975 0.173 Uiso 1 1 calc R U . . .
H77B H 0.575187 0.402141 1.106011 0.173 Uiso 1 1 calc R U . . .
C78A C 0.5262(7) 0.4760(6) 1.0971(5) 0.189(6) Uani 1 1 d D . . . .
H78A H 0.523876 0.505538 1.074319 0.226 Uiso 1 1 calc R U . . .
H78B H 0.481526 0.457460 1.106142 0.226 Uiso 1 1 calc R U . . .
C79A C 0.5677(11) 0.5125(11) 1.1336(8) 0.37(2) Uani 1 1 d D . . . .
H79A H 0.548366 0.547077 1.143717 0.553 Uiso 1 1 calc R U . . .
H79B H 0.569535 0.482903 1.156013 0.553 Uiso 1 1 calc R U . . .
H79C H 0.611730 0.530805 1.124307 0.553 Uiso 1 1 calc R U . . .
C80A C 0.5520(4) 0.2155(4) 0.9772(2) 0.120(3) Uani 1 1 d D . . . .
H80A H 0.571939 0.181004 0.966706 0.144 Uiso 1 1 calc R U . . .
H80B H 0.524426 0.198713 1.000728 0.144 Uiso 1 1 calc R U . . .
C81A C 0.5100(5) 0.2337(6) 0.9428(3) 0.158(5) Uani 1 1 d D . . . .
H81A H 0.538289 0.257671 0.921681 0.189 Uiso 1 1 calc R U . . .
H81B H 0.483958 0.262286 0.954626 0.189 Uiso 1 1 calc R U . . .
C82A C 0.4640(7) 0.1743(6) 0.9219(4) 0.200(7) Uani 1 1 d D . . . .
H82A H 0.435856 0.149385 0.942701 0.240 Uiso 1 1 calc R U . . .
H82B H 0.489398 0.146295 0.908627 0.240 Uiso 1 1 calc R U . . .
C83A C 0.4221(9) 0.1987(8) 0.8886(6) 0.275(12) Uani 1 1 d D . . . .
H83A H 0.394485 0.223862 0.902411 0.330 Uiso 1 1 calc R U . . .
H83B H 0.450964 0.227367 0.869678 0.330 Uiso 1 1 calc R U . . .
C84A C 0.3797(11) 0.1433(8) 0.8636(6) 0.300 Uiso 1 1 d D U . . .
H84A H 0.351578 0.113989 0.882495 0.360 Uiso 1 1 calc R U . . .
H84B H 0.407272 0.118881 0.849001 0.360 Uiso 1 1 calc R U . . .
C85A C 0.3370(8) 0.1689(11) 0.8315(5) 0.300 Uiso 1 1 d D U . . .
H85A H 0.314454 0.133420 0.812293 0.360 Uiso 1 1 calc R U . . .
H85B H 0.303763 0.186068 0.846069 0.360 Uiso 1 1 calc R U . . .
C86A C 0.3797(11) 0.2217(11) 0.8070(6) 0.300 Uiso 1 1 d D U . . .
H86A H 0.424571 0.215468 0.806643 0.360 Uiso 1 1 calc R U . . .
H86B H 0.381191 0.264048 0.820539 0.360 Uiso 1 1 calc R U . . .
C87A C 0.3519(13) 0.2197(13) 0.7619(5) 0.300 Uiso 1 1 d D U . . .
H87A H 0.379484 0.253740 0.746250 0.450 Uiso 1 1 calc R U . . .
H87B H 0.351011 0.177883 0.748610 0.450 Uiso 1 1 calc R U . . .
H87C H 0.307732 0.226349 0.762474 0.450 Uiso 1 1 calc R U . . .
C88A C 0.6801(4) 0.3696(4) 1.2278(2) 0.103(2) Uani 1 1 d D . . . .
H88A H 0.721726 0.402050 1.226070 0.123 Uiso 1 1 calc R U . . .
H88B H 0.683006 0.343776 1.252523 0.123 Uiso 1 1 calc R U . . .
C89A C 0.6248(5) 0.4038(6) 1.2330(3) 0.138(4) Uani 1 1 d D . . . .
H89A H 0.622235 0.430315 1.208569 0.166 Uiso 1 1 calc R U . . .
H89B H 0.582992 0.371494 1.234455 0.166 Uiso 1 1 calc R U . . .
C90A C 0.6361(6) 0.4461(6) 1.2722(4) 0.165(5) Uani 1 1 d D . . . .
H90A H 0.676645 0.479900 1.270195 0.198 Uiso 1 1 calc R U . . .
H90B H 0.640696 0.420042 1.296544 0.198 Uiso 1 1 calc R U . . .
C91A C 0.5780(8) 0.4774(10) 1.2780(6) 0.255(11) Uani 1 1 d D . . . .
H91A H 0.565006 0.492531 1.251014 0.306 Uiso 1 1 calc R U . . .
H91B H 0.540406 0.445637 1.288401 0.306 Uiso 1 1 calc R U . . .
C92A C 0.5984(11) 0.5340(8) 1.3091(6) 0.324(16) Uani 1 1 d D . . . .
H92A H 0.591515 0.573596 1.296480 0.389 Uiso 1 1 calc R U . . .
H92B H 0.645126 0.540727 1.316636 0.389 Uiso 1 1 calc R U . . .
C93A C 0.5578(12) 0.5199(9) 1.3482(5) 0.300 Uiso 1 1 d D U . . .
H93A H 0.570944 0.485910 1.364136 0.360 Uiso 1 1 calc R U . . .
H93B H 0.511037 0.505164 1.340404 0.360 Uiso 1 1 calc R U . . .
C94A C 0.5703(10) 0.5834(9) 1.3748(4) 0.300 Uiso 1 1 d D U . . .
H94A H 0.600898 0.617930 1.360690 0.360 Uiso 1 1 calc R U . . .
H94B H 0.529066 0.596742 1.378535 0.360 Uiso 1 1 calc R U . . .
C95A C 0.5993(13) 0.5711(9) 1.4172(5) 0.300 Uiso 1 1 d D U . . .
H95A H 0.634035 0.547856 1.413205 0.360 Uiso 1 1 calc R U . . .
H95B H 0.565192 0.544560 1.434004 0.360 Uiso 1 1 calc R U . . .
C96A C 0.6274(11) 0.6368(10) 1.4396(5) 0.300 Uiso 1 1 d D U . . .
H96A H 0.674080 0.641572 1.446659 0.360 Uiso 1 1 calc R U . . .
H96B H 0.623079 0.672062 1.421355 0.360 Uiso 1 1 calc R U . . .
C97A C 0.5894(11) 0.6399(11) 1.4797(6) 0.300 Uiso 1 1 d D U . . .
H97A H 0.602961 0.683367 1.492938 0.360 Uiso 1 1 calc R U . . .
H97B H 0.542258 0.631145 1.472804 0.360 Uiso 1 1 calc R U . . .
C98A C 0.6027(13) 0.5899(13) 1.5098(6) 0.300 Uiso 1 1 d D U . . .
H98A H 0.578600 0.591816 1.535265 0.450 Uiso 1 1 calc R U . . .
H98B H 0.588796 0.546902 1.496706 0.450 Uiso 1 1 calc R U . . .
H98C H 0.649349 0.598995 1.516791 0.450 Uiso 1 1 calc R U . . .
Br1B Br 1.07205(4) 0.60868(4) 0.94688(2) 0.0864(2) Uani 1 1 d . . . . .
Br2B Br 1.00460(4) 0.44909(4) 0.94901(2) 0.0844(2) Uani 1 1 d . . . . .
S1B S 1.15412(8) 0.71850(8) 0.87883(5) 0.0776(4) Uani 1 1 d . . . . .
S2B S 1.20639(8) 0.73586(10) 0.75347(5) 0.0843(4) Uani 1 1 d . . . . .
S3B S 0.98880(8) 0.31416(8) 0.88504(4) 0.0781(4) Uani 1 1 d . . . . .
S4B S 1.03703(8) 0.25433(9) 0.76685(4) 0.0798(4) Uani 1 1 d . . . . .
F1B F 1.3543(4) 0.8772(5) 0.54062(19) 0.178(3) Uani 1 1 d . . . . .
F2B F 1.3827(4) 1.0003(5) 0.5598(2) 0.195(4) Uani 1 1 d . . . . .
F3B F 1.0622(4) 0.0313(3) 0.56807(15) 0.138(2) Uani 1 1 d . . . . .
F4B F 1.0019(3) -0.0839(3) 0.59516(18) 0.1265(18) Uani 1 1 d . . . . .
O1B O 1.2653(3) 0.7789(4) 0.68310(19) 0.120(2) Uani 1 1 d . . . . .
O2B O 1.0495(3) 0.1802(3) 0.70014(16) 0.1004(15) Uani 1 1 d . . . . .
N1B N 1.1245(3) 0.5828(3) 0.79463(14) 0.0780(13) Uani 1 1 d . . . . .
N2B N 1.0715(3) 0.4245(3) 0.79934(15) 0.0789(13) Uani 1 1 d . . . . .
N3B N 1.2844(4) 1.0222(4) 0.7982(3) 0.121(3) Uani 1 1 d . . . . .
N4B N 1.3591(6) 1.1151(6) 0.6905(5) 0.192(6) Uani 1 1 d . . . . .
N5B N 0.9179(5) -0.0119(5) 0.8304(3) 0.135(3) Uani 1 1 d . . . . .
N6B N 0.9241(5) -0.1464(4) 0.7331(4) 0.139(3) Uani 1 1 d . . . . .
C1B C 1.0964(3) 0.5421(3) 0.82573(16) 0.0759(15) Uani 1 1 d . . . . .
C2B C 1.0984(3) 0.5805(3) 0.86387(17) 0.0726(14) Uani 1 1 d . . . . .
C3B C 1.0699(3) 0.5521(3) 0.90071(18) 0.0723(14) Uani 1 1 d . . . . .
C4B C 1.0422(3) 0.4892(3) 0.90153(17) 0.0722(14) Uani 1 1 d . . . . .
C5B C 1.0447(3) 0.4502(3) 0.86586(18) 0.0771(15) Uani 1 1 d . . . . .
C6B C 1.0726(3) 0.4758(3) 0.82780(18) 0.0763(15) Uani 1 1 d . . . . .
C7B C 1.1290(3) 0.6428(3) 0.85432(18) 0.0735(14) Uani 1 1 d . . . . .
C8B C 1.1441(3) 0.6425(3) 0.81218(17) 0.0736(14) Uani 1 1 d . . . . .
C9B C 1.1754(3) 0.7044(3) 0.7998(2) 0.0786(15) Uani 1 1 d . . . . .
C10B C 1.1844(3) 0.7509(3) 0.83188(19) 0.0756(15) Uani 1 1 d . . . . .
C11B C 1.2166(3) 0.8123(3) 0.8205(2) 0.0837(17) Uani 1 1 d D . . . .
C12B C 1.2313(3) 0.8123(4) 0.7772(2) 0.0857(18) Uani 1 1 d . . . . .
C13B C 1.2594(3) 0.8681(4) 0.7572(3) 0.093(2) Uani 1 1 d . . . . .
H13B H 1.265636 0.905185 0.775097 0.112 Uiso 1 1 calc R U . . .
C14B C 1.2807(3) 0.8828(5) 0.7173(3) 0.099(3) Uani 1 1 d . . . . .
C15B C 1.2813(4) 0.8375(5) 0.6840(3) 0.099(2) Uani 1 1 d . . . . .
C16B C 1.3079(4) 0.8745(5) 0.6466(3) 0.102(2) Uani 1 1 d . U . . .
C17B C 1.3167(5) 0.8511(6) 0.6077(3) 0.122(3) Uani 1 1 d . U . . .
H17B H 1.305040 0.806367 0.601134 0.146 Uiso 1 1 calc R U . . .
C18B C 1.3429(6) 0.8947(7) 0.5787(4) 0.133(3) Uani 1 1 d . U . . .
C19B C 1.3572(5) 0.9575(7) 0.5893(3) 0.128(3) Uani 1 1 d . U . . .
C20B C 1.3498(5) 0.9809(6) 0.6245(4) 0.130(3) Uani 1 1 d . U . . .
H20B H 1.361856 1.025968 0.629850 0.156 Uiso 1 1 calc R U . . .
C21B C 1.3219(4) 0.9371(5) 0.6573(3) 0.110(3) Uani 1 1 d . U . . .
C22B C 1.3058(4) 0.9478(5) 0.7018(3) 0.100(2) Uani 1 1 d . U . . .
C23B C 1.3112(4) 1.0045(5) 0.7224(3) 0.106(2) Uani 1 1 d . U . . .
C24B C 1.2964(4) 1.0167(4) 0.7650(4) 0.105(2) Uani 1 1 d . U . . .
C25B C 1.3377(5) 1.0674(5) 0.7040(4) 0.133(3) Uani 1 1 d . U . . .
C26B C 1.0244(3) 0.3812(3) 0.85893(17) 0.0745(15) Uani 1 1 d . . . . .
C27B C 1.0432(3) 0.3688(3) 0.81872(17) 0.0740(15) Uani 1 1 d . . . . .
C28B C 1.0287(3) 0.3021(3) 0.80856(18) 0.0781(16) Uani 1 1 d . . . . .
C29B C 0.9979(3) 0.2658(3) 0.84144(19) 0.0749(15) Uani 1 1 d . . . . .
C30B C 0.9810(3) 0.2011(3) 0.83375(19) 0.0756(15) Uani 1 1 d . . . . .
C31B C 0.9991(3) 0.1847(3) 0.7932(2) 0.0785(15) Uani 1 1 d . . . . .
C32B C 0.9867(3) 0.1224(3) 0.7781(2) 0.0800(16) Uani 1 1 d . . . . .
H32B H 0.965906 0.093027 0.797921 0.096 Uiso 1 1 calc R U . . .
C33B C 0.9965(3) 0.0911(4) 0.7414(2) 0.0796(16) Uani 1 1 d . . . . .
C34B C 1.0270(3) 0.1244(4) 0.7041(2) 0.0830(17) Uani 1 1 d . . . . .
C35B C 1.0255(3) 0.0737(4) 0.6722(2) 0.0868(18) Uani 1 1 d . . . . .
C36B C 1.0471(4) 0.0804(5) 0.6315(2) 0.102(2) Uani 1 1 d . . . . .
H36B H 1.066362 0.121539 0.621429 0.123 Uiso 1 1 calc R U . . .
C37B C 1.0402(5) 0.0280(5) 0.6072(3) 0.106(3) Uani 1 1 d . . . . .
C38B C 1.0105(5) -0.0307(6) 0.6209(3) 0.111(3) Uani 1 1 d . . . . .
C39B C 0.9880(4) -0.0397(4) 0.6597(3) 0.100(2) Uani 1 1 d . . . . .
H39B H 0.967576 -0.081376 0.668364 0.120 Uiso 1 1 calc R U . . .
C40B C 0.9955(3) 0.0138(4) 0.6867(2) 0.0844(18) Uani 1 1 d . . . . .
C41B C 0.9780(3) 0.0227(4) 0.7306(2) 0.0848(18) Uani 1 1 d . . . . .
C42B C 0.9509(3) -0.0258(4) 0.7549(3) 0.093(2) Uani 1 1 d . . . . .
C43B C 0.9326(4) -0.0189(4) 0.7990(3) 0.102(2) Uani 1 1 d . . . . .
C44B C 0.9346(4) -0.0933(5) 0.7434(3) 0.109(3) Uani 1 1 d . . . . .
C45B C 1.1147(4) 0.5778(5) 0.7499(2) 0.129(3) Uani 1 1 d D . . . .
H45C H 1.135209 0.543797 0.739296 0.155 Uiso 1 1 calc R U . . .
H45D H 1.138536 0.618788 0.738374 0.155 Uiso 1 1 calc R U . . .
C46B C 1.0439(5) 0.5631(7) 0.7322(3) 0.173(4) Uani 1 1 d D . . . .
H46B H 1.018244 0.523755 0.745360 0.208 Uiso 1 1 calc R U . . .
C47B C 1.0485(7) 0.5485(10) 0.6857(3) 0.227(7) Uani 1 1 d D . . . .
H47C H 1.075768 0.586791 0.672954 0.273 Uiso 1 1 calc R U . . .
H47D H 1.070522 0.512891 0.682225 0.273 Uiso 1 1 calc R U . . .
C48B C 0.9838(8) 0.5306(12) 0.6627(4) 0.273(10) Uani 1 1 d D . . . .
H48C H 0.955323 0.558210 0.672448 0.328 Uiso 1 1 calc R U . . .
H48D H 0.962059 0.485261 0.667430 0.328 Uiso 1 1 calc R U . . .
C49B C 0.9974(8) 0.5404(14) 0.6153(4) 0.303(12) Uani 1 1 d D U . . .
H49C H 1.011130 0.586863 0.609970 0.364 Uiso 1 1 calc R U . . .
H49D H 1.032886 0.520068 0.607205 0.364 Uiso 1 1 calc R U . . .
C50B C 0.9358(9) 0.5103(12) 0.5900(5) 0.300 Uiso 1 1 d D U . . .
H50C H 0.928409 0.462894 0.589657 0.360 Uiso 1 1 calc R U . . .
H50D H 0.940446 0.524418 0.560998 0.360 Uiso 1 1 calc R U . . .
C51B C 0.8776(9) 0.5304(15) 0.6093(6) 0.300 Uiso 1 1 d D U . . .
H51C H 0.891829 0.573572 0.622891 0.360 Uiso 1 1 calc R U . . .
H51D H 0.858027 0.499573 0.630397 0.360 Uiso 1 1 calc R U . . .
C52B C 0.8272(9) 0.5313(14) 0.5736(8) 0.300 Uiso 1 1 d D U . . .
H52D H 0.789393 0.544096 0.585015 0.450 Uiso 1 1 calc R U . . .
H52E H 0.846978 0.562119 0.552937 0.450 Uiso 1 1 calc R U . . .
H52F H 0.813308 0.488412 0.560414 0.450 Uiso 1 1 calc R U . . .
C53B C 1.0155(7) 0.6203(8) 0.7447(4) 0.211(6) Uani 1 1 d D . . . .
H53C H 1.050968 0.659664 0.747993 0.254 Uiso 1 1 calc R U . . .
H53D H 0.984931 0.627256 0.722560 0.254 Uiso 1 1 calc R U . . .
C54B C 0.9802(9) 0.6075(9) 0.7853(4) 0.211(7) Uani 1 1 d D . . . .
H54C H 1.011122 0.622526 0.809010 0.253 Uiso 1 1 calc R U . . .
H54D H 0.962164 0.560823 0.787652 0.253 Uiso 1 1 calc R U . . .
C55B C 0.9246(8) 0.6431(11) 0.7867(5) 0.234(8) Uani 1 1 d D . . . .
H55C H 0.940232 0.687823 0.777699 0.281 Uiso 1 1 calc R U . . .
H55D H 0.888046 0.621103 0.767901 0.281 Uiso 1 1 calc R U . . .
C56B C 0.9026(8) 0.6427(13) 0.8318(5) 0.300 Uiso 1 1 d D U . . .
H56C H 0.933166 0.676479 0.848652 0.360 Uiso 1 1 calc R U . . .
H56D H 0.902372 0.600654 0.843894 0.360 Uiso 1 1 calc R U . . .
C57B C 0.8332(7) 0.6551(11) 0.8327(5) 0.300 Uiso 1 1 d D U . . .
H57C H 0.835242 0.700040 0.841755 0.360 Uiso 1 1 calc R U . . .
H57D H 0.812004 0.647281 0.804682 0.360 Uiso 1 1 calc R U . . .
C58B C 0.7948(9) 0.6083(9) 0.8636(8) 0.300 Uiso 1 1 d D U . . .
H58C H 0.771343 0.568411 0.848583 0.360 Uiso 1 1 calc R U . . .
H58D H 0.825318 0.596783 0.884207 0.360 Uiso 1 1 calc R U . . .
C59B C 0.7461(8) 0.6388(8) 0.8862(5) 0.300 Uiso 1 1 d D U . . .
H59C H 0.720132 0.607398 0.904895 0.360 Uiso 1 1 calc R U . . .
H59D H 0.769751 0.676438 0.903397 0.360 Uiso 1 1 calc R U . . .
C60B C 0.7011(11) 0.6599(12) 0.8545(8) 0.300 Uiso 1 1 d D U . . .
H60D H 0.670081 0.679400 0.869127 0.450 Uiso 1 1 calc R U . . .
H60E H 0.726952 0.691375 0.836305 0.450 Uiso 1 1 calc R U . . .
H60F H 0.677439 0.622483 0.837800 0.450 Uiso 1 1 calc R U . . .
C61B C 1.2338(4) 0.8714(4) 0.8470(2) 0.104(2) Uani 1 1 d D . . . .
H61C H 1.221321 0.906225 0.831678 0.124 Uiso 1 1 calc R U . . .
H61D H 1.281699 0.883327 0.851036 0.124 Uiso 1 1 calc R U . . .
C62B C 1.2049(7) 0.8693(5) 0.8885(3) 0.162(4) Uani 1 1 d D U . . .
H62C H 1.228937 0.847052 0.907620 0.194 Uiso 1 1 calc R U . . .
H62D H 1.159329 0.843944 0.886238 0.194 Uiso 1 1 calc R U . . .
C63B C 1.2060(6) 0.9360(6) 0.9072(4) 0.205(6) Uani 1 1 d D U . . .
H63C H 1.175679 0.955748 0.891242 0.246 Uiso 1 1 calc R U . . .
H63D H 1.192019 0.932434 0.936356 0.246 Uiso 1 1 calc R U . . .
C64B C 1.2750(8) 0.9778(7) 0.9056(7) 0.289(9) Uani 1 1 d D U . . .
H64C H 1.276481 1.021891 0.916200 0.347 Uiso 1 1 calc R U . . .
H64D H 1.289991 0.979998 0.876671 0.347 Uiso 1 1 calc R U . . .
C65B C 1.3191(6) 0.9459(9) 0.9336(10) 0.357(13) Uani 1 1 d D U . . .
H65C H 1.295818 0.927401 0.958338 0.428 Uiso 1 1 calc R U . . .
H65D H 1.333184 0.911422 0.917833 0.428 Uiso 1 1 calc R U . . .
C66B C 1.3782(5) 1.0016(9) 0.9463(5) 0.380(15) Uani 1 1 d D U . . .
H66C H 1.377052 1.040331 0.930518 0.456 Uiso 1 1 calc R U . . .
H66D H 1.377820 1.012401 0.976359 0.456 Uiso 1 1 calc R U . . .
C67B C 1.4397(5) 0.9773(8) 0.9360(5) 0.300 Uiso 1 1 d D U . . .
H67C H 1.444248 0.942679 0.954739 0.360 Uiso 1 1 calc R U . . .
H67D H 1.436877 0.960419 0.906933 0.360 Uiso 1 1 calc R U . . .
C68B C 1.4975(4) 1.0350(7) 0.9422(5) 0.300 Uiso 1 1 d D U . . .
H68C H 1.485178 1.068081 0.960214 0.360 Uiso 1 1 calc R U . . .
H68D H 1.509894 1.053978 0.915002 0.360 Uiso 1 1 calc R U . . .
C69B C 1.5553(4) 1.0144(6) 0.9622(3) 0.300 Uiso 1 1 d D U . . .
H69C H 1.542372 0.993019 0.988602 0.360 Uiso 1 1 calc R U . . .
H69D H 1.569744 0.983522 0.943378 0.360 Uiso 1 1 calc R U . . .
C70B C 1.6106(6) 1.0736(7) 0.9705(5) 0.300 Uiso 1 1 d D U . . .
H70C H 1.649667 1.060323 0.980739 0.360 Uiso 1 1 calc R U . . .
H70D H 1.598010 1.101459 0.992292 0.360 Uiso 1 1 calc R U . . .
C71B C 1.6263(5) 1.1114(5) 0.9308(3) 0.300 Uiso 1 1 d D U . . .
H71D H 1.661920 1.149282 0.936749 0.450 Uiso 1 1 calc R U . . .
H71E H 1.639392 1.084073 0.909353 0.450 Uiso 1 1 calc R U . . .
H71F H 1.587809 1.125149 0.920891 0.450 Uiso 1 1 calc DR U . . .
C72B C 1.1045(3) 0.4211(4) 0.7609(2) 0.100(2) Uani 1 1 d D U . . .
H72C H 1.099156 0.457729 0.744252 0.121 Uiso 1 1 calc R U . . .
H72D H 1.081090 0.381488 0.745518 0.121 Uiso 1 1 calc R U . . .
C73B C 1.1757(4) 0.4211(8) 0.7616(3) 0.197(6) Uani 1 1 d D . . . .
H73B H 1.192404 0.468383 0.766971 0.237 Uiso 1 1 calc R U . . .
C74B C 1.1995(5) 0.4007(9) 0.8014(4) 0.207(7) Uani 1 1 d D . . . .
H74C H 1.186764 0.426914 0.824100 0.249 Uiso 1 1 calc R U . . .
H74D H 1.176165 0.355554 0.805341 0.249 Uiso 1 1 calc R U . . .
C75B C 1.2699(5) 0.4047(9) 0.8067(5) 0.241(7) Uani 1 1 d D . . . .
H75C H 1.293236 0.450490 0.809726 0.290 Uiso 1 1 calc R U . . .
H75D H 1.285348 0.386598 0.781331 0.290 Uiso 1 1 calc R U . . .
C76B C 1.2866(8) 0.3692(13) 0.8443(9) 0.356(18) Uani 1 1 d D . . . .
H76C H 1.302363 0.400509 0.867568 0.427 Uiso 1 1 calc R U . . .
H76D H 1.322281 0.348413 0.837234 0.427 Uiso 1 1 calc R U . . .
C77B C 1.2284(9) 0.3181(11) 0.8583(6) 0.338(14) Uani 1 1 d D . . . .
H77C H 1.193255 0.338668 0.866647 0.405 Uiso 1 1 calc R U . . .
H77D H 1.211683 0.287130 0.835012 0.405 Uiso 1 1 calc R U . . .
C78B C 1.2487(9) 0.2826(12) 0.8950(7) 0.393(18) Uani 1 1 d D U . . .
H78C H 1.278425 0.313474 0.914143 0.472 Uiso 1 1 calc R U . . .
H78D H 1.272037 0.250540 0.884787 0.472 Uiso 1 1 calc R U . . .
C79B C 1.1885(10) 0.2488(12) 0.9182(6) 0.330(14) Uani 1 1 d D . . . .
H79D H 1.201752 0.226134 0.941657 0.495 Uiso 1 1 calc R U . . .
H79E H 1.165740 0.280711 0.928515 0.495 Uiso 1 1 calc R U . . .
H79F H 1.159366 0.217910 0.899220 0.495 Uiso 1 1 calc R U . . .
C80B C 1.2004(6) 0.4192(8) 0.7175(4) 0.188(5) Uani 1 1 d D U . . .
H80C H 1.247786 0.422655 0.718971 0.226 Uiso 1 1 calc R U . . .
H80D H 1.192771 0.456686 0.702635 0.226 Uiso 1 1 calc R U . . .
C81B C 1.1673(9) 0.3577(8) 0.6929(4) 0.209(6) Uani 1 1 d D U . . .
H81C H 1.119644 0.353142 0.691622 0.251 Uiso 1 1 calc R U . . .
H81D H 1.176282 0.319846 0.706674 0.251 Uiso 1 1 calc R U . . .
C82B C 1.1940(10) 0.3620(7) 0.6489(5) 0.239(7) Uani 1 1 d D U . . .
H82C H 1.241575 0.379687 0.650370 0.286 Uiso 1 1 calc R U . . .
H82D H 1.174172 0.391332 0.632508 0.286 Uiso 1 1 calc R U . . .
C83B C 1.1787(9) 0.2952(9) 0.6272(5) 0.256(9) Uani 1 1 d D U . . .
H83C H 1.141083 0.266804 0.640190 0.307 Uiso 1 1 calc R U . . .
H83D H 1.167544 0.298618 0.597463 0.307 Uiso 1 1 calc R U . . .
C84B C 1.2387(10) 0.2669(11) 0.6315(7) 0.300 Uiso 1 1 d D U . . .
H84C H 1.245395 0.256672 0.660805 0.360 Uiso 1 1 calc R U . . .
H84D H 1.277788 0.298573 0.622863 0.360 Uiso 1 1 calc R U . . .
C85B C 1.2278(9) 0.2049(9) 0.6034(9) 0.300 Uiso 1 1 d D U . . .
H85C H 1.204529 0.167233 0.618656 0.360 Uiso 1 1 calc R U . . .
H85D H 1.201697 0.208931 0.578158 0.360 Uiso 1 1 calc R U . . .
C86B C 1.2962(9) 0.1971(11) 0.5915(9) 0.300 Uiso 1 1 d D U . . .
H86C H 1.314361 0.228025 0.570144 0.360 Uiso 1 1 calc R U . . .
H86D H 1.325950 0.205345 0.616275 0.360 Uiso 1 1 calc R U . . .
C87B C 1.2889(11) 0.1278(11) 0.5746(9) 0.300 Uiso 1 1 d D U . . .
H87D H 1.331556 0.121625 0.566833 0.450 Uiso 1 1 calc R U . . .
H87E H 1.271063 0.097567 0.596018 0.450 Uiso 1 1 calc R U . . .
H87F H 1.259517 0.120162 0.550059 0.450 Uiso 1 1 calc R U . . .
C88B C 0.9505(3) 0.1525(3) 0.8655(2) 0.0857(17) Uani 1 1 d D . . . .
H88C H 0.917401 0.117824 0.851183 0.103 Uiso 1 1 calc R U . . .
H88D H 0.927996 0.174025 0.886115 0.103 Uiso 1 1 calc R U . . .
C89B C 0.9997(4) 0.1225(5) 0.8887(3) 0.111(3) Uani 1 1 d D . . . .
H89C H 1.020159 0.098507 0.868348 0.133 Uiso 1 1 calc R U . . .
H89D H 1.034363 0.157275 0.901595 0.133 Uiso 1 1 calc R U . . .
C90B C 0.9693(5) 0.0775(5) 0.9220(3) 0.139(4) Uani 1 1 d D . . . .
H90C H 0.927722 0.050051 0.910922 0.167 Uiso 1 1 calc R U . . .
H90D H 0.959331 0.103264 0.945925 0.167 Uiso 1 1 calc R U . . .
C91B C 1.0124(6) 0.0349(6) 0.9372(4) 0.185(5) Uani 1 1 d D . . . .
H91C H 1.018372 0.005998 0.913865 0.222 Uiso 1 1 calc R U . . .
H91D H 0.989878 0.007787 0.959294 0.222 Uiso 1 1 calc R U . . .
C92B C 1.0790(6) 0.0714(7) 0.9540(6) 0.208(7) Uani 1 1 d D . . . .
H92C H 1.073945 0.102005 0.976570 0.249 Uiso 1 1 calc R U . . .
H92D H 1.103632 0.096073 0.931640 0.249 Uiso 1 1 calc R U . . .
C93B C 1.1168(7) 0.0231(8) 0.9710(6) 0.248(9) Uani 1 1 d D . . . .
H93C H 1.099677 0.008003 0.998300 0.297 Uiso 1 1 calc R U . . .
H93D H 1.110459 -0.014637 0.951667 0.297 Uiso 1 1 calc R U . . .
C94B C 1.1898(6) 0.0555(9) 0.9760(6) 0.257(9) Uani 1 1 d D . . . .
H94C H 1.214488 0.022651 0.981849 0.309 Uiso 1 1 calc R U . . .
H94D H 1.205444 0.076058 0.949767 0.309 Uiso 1 1 calc R U . . .
C95B C 1.2011(8) 0.1054(13) 1.0111(8) 0.314(14) Uani 1 1 d D . . . .
H95C H 1.185633 0.084405 1.037219 0.377 Uiso 1 1 calc R U . . .
H95D H 1.175474 0.137465 1.005320 0.377 Uiso 1 1 calc R U . . .
C96B C 1.2730(8) 0.1399(10) 1.0170(7) 0.256(9) Uani 1 1 d D . . . .
H96C H 1.291623 0.153668 0.989859 0.307 Uiso 1 1 calc R U . . .
H96D H 1.297781 0.110737 1.029240 0.307 Uiso 1 1 calc R U . . .
C97B C 1.2768(9) 0.1995(9) 1.0467(7) 0.258(10) Uani 1 1 d D . . . .
H97C H 1.259259 0.232223 1.032151 0.309 Uiso 1 1 calc R U . . .
H97D H 1.250329 0.186581 1.071343 0.309 Uiso 1 1 calc R U . . .
C98B C 1.3470(10) 0.2275(9) 1.0602(8) 0.296(13) Uani 1 1 d D . . . .
H98D H 1.349584 0.264969 1.078860 0.444 Uiso 1 1 calc R U . . .
H98E H 1.363991 0.195078 1.074795 0.444 Uiso 1 1 calc R U . . .
H98F H 1.372898 0.240601 1.035705 0.444 Uiso 1 1 calc R U . . .
Br1C Br 1.15997(9) 0.65295(6) 0.46967(5) 0.1541(5) Uani 1 1 d . . . . .
Br2C Br 1.20776(8) 0.67486(6) 0.37027(4) 0.1419(4) Uani 1 1 d . . . . .
S1C S 1.14801(14) 0.74315(13) 0.55660(7) 0.1138(7) Uani 1 1 d . . . . .
S2C S 1.17446(12) 0.93338(13) 0.60184(7) 0.1083(7) Uani 1 1 d . . . . .
S3C S 1.28190(12) 0.79721(14) 0.30892(7) 0.1092(7) Uani 1 1 d . . . . .
S4C S 1.34913(9) 0.99729(14) 0.30892(6) 0.1071(7) Uani 1 1 d . . . . .
F1C F 1.1975(6) 1.2165(6) 0.7712(5) 0.237(5) Uani 1 1 d . U . . .
F2C F 1.1503(5) 1.1585(7) 0.8346(4) 0.253(6) Uani 1 1 d . U . . .
F3C F 1.4600(5) 1.3530(6) 0.2291(4) 0.220(5) Uani 1 1 d . . . . .
F4C F 1.4935(5) 1.3290(7) 0.1525(4) 0.251(6) Uani 1 1 d . . . . .
O1C O 1.1827(5) 1.0359(5) 0.6564(3) 0.175(4) Uani 1 1 d . . . . .
O2C O 1.3927(4) 1.1191(5) 0.2848(3) 0.149(3) Uani 1 1 d . . . . .
N1C N 1.2160(3) 0.8955(3) 0.4949(2) 0.0913(16) Uani 1 1 d . . . . .
N2C N 1.2794(3) 0.9138(3) 0.40095(19) 0.0905(16) Uani 1 1 d . . . . .
N3C N 1.0625(7) 0.7841(6) 0.7609(4) 0.172(5) Uani 1 1 d D U . . .
N4C N 1.0714(10) 0.9304(8) 0.8526(4) 0.255(8) Uani 1 1 d D U . . .
N5C N 1.4228(6) 0.9588(5) 0.1337(3) 0.172(5) Uani 1 1 d D U . . .
N6C N 1.4822(7) 1.1370(6) 0.0773(3) 0.196(6) Uani 1 1 d D . . . .
C1C C 1.2229(4) 0.8520(4) 0.4633(2) 0.093(2) Uani 1 1 d . . . . .
C2C C 1.1991(4) 0.7879(4) 0.4760(3) 0.097(2) Uani 1 1 d . . . . .
C3C C 1.1955(5) 0.7343(5) 0.4495(3) 0.105(2) Uani 1 1 d . . . . .
C4C C 1.2160(5) 0.7459(5) 0.4093(3) 0.110(3) Uani 1 1 d . . . . .
C5C C 1.2415(4) 0.8054(5) 0.3964(3) 0.099(2) Uani 1 1 d . . . . .
C6C C 1.2490(4) 0.8619(4) 0.4223(2) 0.0925(19) Uani 1 1 d . . . . .
C7C C 1.1812(4) 0.7936(4) 0.5170(3) 0.099(2) Uani 1 1 d . . . . .
C8C C 1.1896(4) 0.8558(4) 0.5271(2) 0.0910(19) Uani 1 1 d . . . . .
C9C C 1.1713(4) 0.8684(5) 0.5697(2) 0.100(2) Uani 1 1 d . . . . .
C10C C 1.1488(4) 0.8118(5) 0.5884(3) 0.101(2) Uani 1 1 d . . . . .
C11C C 1.1309(5) 0.8167(6) 0.6289(3) 0.110(3) Uani 1 1 d . . . . .
C12C C 1.1426(5) 0.8800(6) 0.6411(3) 0.113(3) Uani 1 1 d . U . . .
C13C C 1.1311(5) 0.9005(6) 0.6825(3) 0.126(3) Uani 1 1 d . U . . .
H13C H 1.114791 0.862469 0.697129 0.151 Uiso 1 1 calc R U . . .
C14C C 1.1330(5) 0.9453(6) 0.7074(3) 0.129(3) Uani 1 1 d D U . . .
C15C C 1.1597(5) 1.0104(5) 0.6932(3) 0.118(3) Uani 1 1 d D U . . .
C16C C 1.1602(5) 1.0577(5) 0.7285(3) 0.137(4) Uani 1 1 d D U . . .
C17C C 1.1824(6) 1.1228(6) 0.7269(4) 0.150(4) Uani 1 1 d D U . . .
H17C H 1.199233 1.143067 0.702282 0.181 Uiso 1 1 calc R U . . .
C18C C 1.1788(8) 1.1579(8) 0.7642(4) 0.173(5) Uani 1 1 d D U . . .
C19C C 1.1542(7) 1.1213(6) 0.7966(5) 0.156(4) Uani 1 1 d D U . . .
C20C C 1.1322(7) 1.0566(6) 0.7989(4) 0.166(5) Uani 1 1 d D U . . .
H20C H 1.115755 1.036321 0.823576 0.199 Uiso 1 1 calc R U . . .
C21C C 1.1358(5) 1.0222(5) 0.7617(4) 0.140(4) Uani 1 1 d D U . . .
C22C C 1.1161(5) 0.9530(5) 0.7528(3) 0.133(3) Uani 1 1 d D U . . .
C23C C 1.0922(4) 0.9030(5) 0.7763(3) 0.116(3) Uani 1 1 d D U . . .
C24C C 1.0779(5) 0.8378(5) 0.7668(3) 0.119(4) Uani 1 1 d D . . . .
C25C C 1.0785(8) 0.9115(6) 0.8193(3) 0.169(5) Uani 1 1 d D U . . .
C26C C 1.2694(4) 0.8284(5) 0.3579(2) 0.102(2) Uani 1 1 d . . . . .
C27C C 1.2915(3) 0.8936(4) 0.3616(2) 0.0893(19) Uani 1 1 d . . . . .
C28C C 1.3184(3) 0.9219(5) 0.3254(3) 0.100(2) Uani 1 1 d . . . . .
C29C C 1.3158(4) 0.8739(6) 0.2927(3) 0.109(3) Uani 1 1 d . . . . .
C30C C 1.3419(4) 0.9032(6) 0.2559(3) 0.106(2) Uani 1 1 d . U . . .
C31C C 1.3589(4) 0.9688(6) 0.2579(3) 0.107(2) Uani 1 1 d . U . . .
C32C C 1.3831(4) 1.0077(5) 0.2257(3) 0.114(3) Uani 1 1 d . U . . .
H32C H 1.385221 0.982225 0.201353 0.137 Uiso 1 1 calc R U . . .
C33C C 1.4043(4) 1.0696(6) 0.2180(3) 0.112(3) Uani 1 1 d . U . . .
C34C C 1.4050(5) 1.1206(6) 0.2476(4) 0.123(3) Uani 1 1 d . U . . .
C35C C 1.4260(3) 1.1819(4) 0.2273(2) 0.122(3) Uani 1 1 d G U . . .
C36C C 1.4320(4) 1.2436(5) 0.2440(2) 0.147(4) Uani 1 1 d G U . . .
H36C H 1.421075 1.249607 0.272000 0.176 Uiso 1 1 calc R U . . .
C37C C 1.4540(5) 1.2965(4) 0.2196(3) 0.163(5) Uani 1 1 d G U . . .
C38C C 1.4700(5) 1.2877(4) 0.1786(3) 0.187(6) Uani 1 1 d G U . . .
C39C C 1.4640(4) 1.2261(4) 0.1619(2) 0.135(3) Uani 1 1 d G U . . .
H39C H 1.474915 1.220073 0.133859 0.161 Uiso 1 1 calc R U . . .
C40C C 1.4420(3) 1.1732(3) 0.1862(2) 0.124(3) Uani 1 1 d G U . . .
C41C C 1.4294(4) 1.1046(6) 0.1792(3) 0.119(3) Uani 1 1 d D U . . .
C42C C 1.4404(5) 1.0762(5) 0.1427(3) 0.130(3) Uani 1 1 d D U . . .
C43C C 1.4260(6) 1.0107(5) 0.1354(3) 0.138(4) Uani 1 1 d D U . . .
C44C C 1.4615(7) 1.1055(5) 0.1048(3) 0.160(5) Uani 1 1 d D U . . .
C45C C 1.2078(4) 0.9601(4) 0.4922(2) 0.101(2) Uani 1 1 d D . . . .
H45E H 1.250465 0.988675 0.486415 0.121 Uiso 1 1 calc R U . . .
H45F H 1.194648 0.973653 0.519666 0.121 Uiso 1 1 calc R U . . .
C46C C 1.1586(3) 0.9707(3) 0.4595(2) 0.113(2) Uani 1 1 d D . . . .
H46C H 1.178855 0.967615 0.432045 0.135 Uiso 1 1 calc R U . . .
C47C C 1.1473(4) 1.0387(3) 0.4631(3) 0.116(2) Uani 1 1 d D . . . .
H47E H 1.110744 1.041390 0.444069 0.139 Uiso 1 1 calc R U . . .
H47F H 1.134381 1.046541 0.491813 0.139 Uiso 1 1 calc R U . . .
C48C C 1.2061(5) 1.0909(4) 0.4531(4) 0.140(3) Uani 1 1 d D . . . .
H48E H 1.220714 1.082277 0.424947 0.167 Uiso 1 1 calc R U . . .
H48F H 1.241945 1.090636 0.473250 0.167 Uiso 1 1 calc R U . . .
C49C C 1.1899(6) 1.1569(4) 0.4547(7) 0.198(7) Uani 1 1 d D . . . .
H49E H 1.164941 1.161213 0.479837 0.238 Uiso 1 1 calc R U . . .
H49F H 1.162878 1.161470 0.429992 0.238 Uiso 1 1 calc R U . . .
C50C C 1.2533(7) 1.2095(5) 0.4558(7) 0.223(7) Uani 1 1 d D U . . .
H50E H 1.275318 1.211438 0.483381 0.268 Uiso 1 1 calc R U . . .
H50F H 1.282741 1.199277 0.434549 0.268 Uiso 1 1 calc R U . . .
C51C C 1.2381(9) 1.2743(6) 0.4471(6) 0.300 Uiso 1 1 d D U . . .
H51E H 1.200888 1.268059 0.427043 0.360 Uiso 1 1 calc R U . . .
H51F H 1.276127 1.302830 0.434625 0.360 Uiso 1 1 calc R U . . .
C52C C 1.2218(9) 1.3057(10) 0.4874(7) 0.300 Uiso 1 1 d D U . . .
H52G H 1.212197 1.347134 0.481432 0.450 Uiso 1 1 calc R U . . .
H52H H 1.183806 1.277642 0.499533 0.450 Uiso 1 1 calc R U . . .
H52I H 1.258915 1.312352 0.507102 0.450 Uiso 1 1 calc R U . . .
C53C C 1.0964(3) 0.9182(4) 0.4585(2) 0.105(2) Uani 1 1 d D . . . .
H53E H 1.071569 0.921600 0.432550 0.126 Uiso 1 1 calc R U . . .
H53F H 1.108059 0.876149 0.457252 0.126 Uiso 1 1 calc R U . . .
C54C C 1.0526(4) 0.9189(4) 0.4944(3) 0.118(3) Uani 1 1 d D . . . .
H54E H 1.038619 0.959852 0.495177 0.141 Uiso 1 1 calc R U . . .
H54F H 1.077073 0.916592 0.520678 0.141 Uiso 1 1 calc R U . . .
C55C C 0.9927(4) 0.8629(4) 0.4914(3) 0.131(3) Uani 1 1 d D . . . .
H55E H 0.960094 0.871335 0.511027 0.157 Uiso 1 1 calc R U . . .
H55F H 0.973185 0.860104 0.462959 0.157 Uiso 1 1 calc R U . . .
C56C C 1.0084(5) 0.7994(4) 0.5011(5) 0.153(4) Uani 1 1 d D . . . .
H56E H 1.023720 0.800344 0.530442 0.183 Uiso 1 1 calc R U . . .
H56F H 1.043643 0.792416 0.483200 0.183 Uiso 1 1 calc R U . . .
C57C C 0.9482(6) 0.7442(5) 0.4937(7) 0.233(10) Uani 1 1 d D . . . .
H57E H 0.915130 0.747756 0.514316 0.280 Uiso 1 1 calc R U . . .
H57F H 0.929256 0.746752 0.465607 0.280 Uiso 1 1 calc R U . . .
C58C C 0.9668(10) 0.6800(5) 0.4977(6) 0.238(8) Uani 1 1 d D U . . .
H58E H 0.927384 0.645134 0.500969 0.286 Uiso 1 1 calc R U . . .
H58F H 0.995825 0.681369 0.522442 0.286 Uiso 1 1 calc R U . . .
C59C C 1.0020(9) 0.6673(10) 0.4577(8) 0.300 Uiso 1 1 d D U . . .
H59E H 1.027540 0.708315 0.447231 0.360 Uiso 1 1 calc R U . . .
H59F H 1.032125 0.639433 0.463779 0.360 Uiso 1 1 calc R U . . .
C60C C 0.9499(13) 0.6340(14) 0.4249(6) 0.300 Uiso 1 1 d D U . . .
H60G H 0.971007 0.625499 0.399313 0.450 Uiso 1 1 calc R U . . .
H60H H 0.925080 0.593414 0.435558 0.450 Uiso 1 1 calc R U . . .
H60I H 0.920512 0.662039 0.419072 0.450 Uiso 1 1 calc R U . . .
C61C C 1.0997(5) 0.7614(7) 0.6553(4) 0.142(4) Uani 1 1 d D U . . .
H61E H 1.121364 0.766425 0.683206 0.170 Uiso 1 1 calc R U . . .
H61F H 1.104371 0.720472 0.642319 0.170 Uiso 1 1 calc R U . . .
C62C C 1.0272(5) 0.7605(10) 0.6594(5) 0.201(6) Uani 1 1 d D U . . .
H62E H 1.010417 0.731299 0.682073 0.241 Uiso 1 1 calc R U . . .
H62F H 1.024382 0.804108 0.668725 0.241 Uiso 1 1 calc R U . . .
C63C C 0.9813(7) 0.7408(10) 0.6221(5) 0.224(7) Uani 1 1 d D U . . .
H63E H 0.981006 0.696107 0.613236 0.269 Uiso 1 1 calc R U . . .
H63F H 0.997295 0.768901 0.598783 0.269 Uiso 1 1 calc R U . . .
C64C C 0.9125(5) 0.7452(10) 0.6315(5) 0.225(8) Uani 1 1 d D . . . .
H64E H 0.912747 0.790444 0.638576 0.270 Uiso 1 1 calc R U . . .
H64F H 0.884656 0.732114 0.606207 0.270 Uiso 1 1 calc R U . . .
C65C C 0.8832(7) 0.7037(10) 0.6670(7) 0.242(9) Uani 1 1 d D . . . .
H65E H 0.913111 0.712229 0.691632 0.290 Uiso 1 1 calc R U . . .
H65F H 0.875876 0.657646 0.658664 0.290 Uiso 1 1 calc R U . . .
C66C C 0.8178(8) 0.7201(9) 0.6774(8) 0.300 Uiso 1 1 d D U . . .
H66E H 0.825958 0.760142 0.694849 0.360 Uiso 1 1 calc R U . . .
H66F H 0.794778 0.727103 0.651466 0.360 Uiso 1 1 calc R U . . .
C67C C 0.7756(7) 0.6644(11) 0.7009(8) 0.300 Uiso 1 1 d D U . . .
H67E H 0.778403 0.622688 0.688061 0.360 Uiso 1 1 calc R U . . .
H67F H 0.790785 0.665999 0.730290 0.360 Uiso 1 1 calc R U . . .
C68C C 0.7051(7) 0.6716(8) 0.6983(7) 0.300 Uiso 1 1 d D U . . .
H68E H 0.703668 0.714779 0.709417 0.360 Uiso 1 1 calc R U . . .
H68F H 0.690141 0.668322 0.668836 0.360 Uiso 1 1 calc R U . . .
C69C C 0.6595(7) 0.6216(8) 0.7223(6) 0.300 Uiso 1 1 d D U . . .
H69E H 0.633828 0.588724 0.702432 0.360 Uiso 1 1 calc R U . . .
H69F H 0.628893 0.642122 0.737073 0.360 Uiso 1 1 calc R U . . .
C70C C 0.6945(7) 0.5888(10) 0.7536(6) 0.300 Uiso 1 1 d D U . . .
H70E H 0.722576 0.621307 0.772606 0.360 Uiso 1 1 calc R U . . .
H70F H 0.722263 0.564549 0.738983 0.360 Uiso 1 1 calc R U . . .
C71C C 0.6428(10) 0.5424(10) 0.7787(5) 0.300 Uiso 1 1 d D U . . .
H71G H 0.664621 0.520802 0.799036 0.450 Uiso 1 1 calc R U . . .
H71H H 0.615731 0.566778 0.793141 0.450 Uiso 1 1 calc R U . . .
H71I H 0.615419 0.510205 0.759628 0.450 Uiso 1 1 calc R U . . .
C72C C 1.3225(4) 0.9749(5) 0.4167(2) 0.112(3) Uani 1 1 d D . . . .
H72E H 1.295216 1.001453 0.429475 0.134 Uiso 1 1 calc R U . . .
H72F H 1.343770 0.998187 0.392743 0.134 Uiso 1 1 calc R U . . .
C73C C 1.3750(4) 0.9690(4) 0.4484(3) 0.134(3) Uani 1 1 d D . . . .
H73C H 1.352354 0.957296 0.475018 0.160 Uiso 1 1 calc R U . . .
C74C C 1.4078(4) 0.9144(5) 0.4376(3) 0.138(3) Uani 1 1 d D . . . .
H74E H 1.431487 0.905033 0.462628 0.166 Uiso 1 1 calc R U . . .
H74F H 1.373760 0.875290 0.429872 0.166 Uiso 1 1 calc R U . . .
C75C C 1.4548(6) 0.9284(6) 0.4025(4) 0.174(5) Uani 1 1 d D . . . .
H75E H 1.487022 0.969316 0.408893 0.208 Uiso 1 1 calc R U . . .
H75F H 1.430712 0.933646 0.376571 0.208 Uiso 1 1 calc R U . . .
C76C C 1.4902(6) 0.8752(7) 0.3956(4) 0.182(5) Uani 1 1 d D . . . .
H76E H 1.524379 0.888955 0.375044 0.218 Uiso 1 1 calc R U . . .
H76F H 1.511657 0.867919 0.422017 0.218 Uiso 1 1 calc R U . . .
C77C C 1.4450(7) 0.8127(7) 0.3801(7) 0.224(8) Uani 1 1 d D . . . .
H77E H 1.419494 0.820503 0.355449 0.269 Uiso 1 1 calc R U . . .
H77F H 1.414363 0.795412 0.402027 0.269 Uiso 1 1 calc R U . . .
C78C C 1.4851(10) 0.7637(10) 0.3685(11) 0.316(15) Uani 1 1 d D . . . .
H78E H 1.499982 0.745960 0.393995 0.379 Uiso 1 1 calc R U . . .
H78F H 1.523743 0.784934 0.353081 0.379 Uiso 1 1 calc R U . . .
C79C C 1.4418(13) 0.7092(8) 0.3412(7) 0.307(13) Uani 1 1 d D U . . .
H79G H 1.466659 0.677601 0.333557 0.460 Uiso 1 1 calc R U . . .
H79H H 1.403775 0.688221 0.356709 0.460 Uiso 1 1 calc R U . . .
H79I H 1.427460 0.727072 0.315924 0.460 Uiso 1 1 calc R U . . .
C80C C 1.4231(5) 1.0319(5) 0.4572(3) 0.140(3) Uani 1 1 d D . . . .
H80E H 1.447327 1.044784 0.431693 0.168 Uiso 1 1 calc R U . . .
H80F H 1.454779 1.025678 0.478887 0.168 Uiso 1 1 calc R U . . .
C81C C 1.3926(6) 1.0862(5) 0.4716(5) 0.171(4) Uani 1 1 d D . . . .
H81E H 1.368491 1.099918 0.448257 0.205 Uiso 1 1 calc R U . . .
H81F H 1.361964 1.071655 0.494102 0.205 Uiso 1 1 calc R U . . .
C82C C 1.4475(7) 1.1417(5) 0.4875(5) 0.247(9) Uani 1 1 d D . . . .
H82E H 1.454739 1.136192 0.517521 0.296 Uiso 1 1 calc R U . . .
H82F H 1.487599 1.138019 0.473382 0.296 Uiso 1 1 calc R U . . .
C83C C 1.4390(8) 1.2073(6) 0.4820(9) 0.321(13) Uani 1 1 d D U . . .
H83E H 1.414250 1.219055 0.505525 0.385 Uiso 1 1 calc R U . . .
H83F H 1.413039 1.207985 0.456149 0.385 Uiso 1 1 calc R U . . .
C84C C 1.5038(9) 1.2575(8) 0.4798(8) 0.300 Uiso 1 1 d D U . . .
H84E H 1.520426 1.256796 0.451359 0.360 Uiso 1 1 calc R U . . .
H84F H 1.496622 1.300763 0.485791 0.360 Uiso 1 1 calc R U . . .
C85C C 1.5541(8) 1.2445(8) 0.5107(5) 0.300 Uiso 1 1 d D U . . .
H85E H 1.541990 1.198995 0.518503 0.360 Uiso 1 1 calc R U . . .
H85F H 1.555205 1.271684 0.536134 0.360 Uiso 1 1 calc R U . . .
C86C C 1.6220(9) 1.2591(10) 0.4916(8) 0.300 Uiso 1 1 d D U . . .
H86E H 1.646383 1.227698 0.501103 0.360 Uiso 1 1 calc R U . . .
H86F H 1.617591 1.255422 0.460912 0.360 Uiso 1 1 calc R U . . .
C87C C 1.6590(8) 1.3275(10) 0.5052(7) 0.300 Uiso 1 1 d D U . . .
H87G H 1.702154 1.337029 0.493213 0.450 Uiso 1 1 calc R U . . .
H87H H 1.634824 1.358414 0.495548 0.450 Uiso 1 1 calc R U . . .
H87I H 1.663538 1.330766 0.535630 0.450 Uiso 1 1 calc R U . . .
C88C C 1.3472(5) 0.8651(4) 0.2160(3) 0.123(3) Uani 1 1 d D . . . .
H88E H 1.388226 0.886020 0.202862 0.148 Uiso 1 1 calc R U . . .
H88F H 1.311154 0.868890 0.196810 0.148 Uiso 1 1 calc R U . . .
C89C C 1.3456(5) 0.7940(4) 0.2194(2) 0.129(3) Uani 1 1 d D . . . .
H89E H 1.377640 0.788588 0.241056 0.154 Uiso 1 1 calc R U . . .
H89F H 1.302017 0.770708 0.227875 0.154 Uiso 1 1 calc R U . . .
C90C C 1.3612(5) 0.7654(4) 0.1784(3) 0.123(3) Uani 1 1 d D . . . .
H90E H 1.407700 0.782563 0.172822 0.148 Uiso 1 1 calc R U . . .
H90F H 1.335261 0.778645 0.155792 0.148 Uiso 1 1 calc R U . . .
C91C C 1.3469(5) 0.6922(4) 0.1784(2) 0.123(3) Uani 1 1 d D . . . .
H91E H 1.373157 0.678554 0.200667 0.147 Uiso 1 1 calc R U . . .
H91F H 1.300392 0.674637 0.183965 0.147 Uiso 1 1 calc R U . . .
C92C C 1.3628(5) 0.6664(4) 0.1367(3) 0.123(3) Uani 1 1 d D . . . .
H92E H 1.410209 0.680668 0.132859 0.147 Uiso 1 1 calc R U . . .
H92F H 1.340795 0.685228 0.114459 0.147 Uiso 1 1 calc R U . . .
C93C C 1.3428(5) 0.5935(4) 0.1316(3) 0.139(3) Uani 1 1 d D . . . .
H93E H 1.295802 0.578185 0.136329 0.166 Uiso 1 1 calc R U . . .
H93F H 1.366935 0.573852 0.152240 0.166 Uiso 1 1 calc R U . . .
C94C C 1.3580(6) 0.5736(4) 0.0873(3) 0.138(3) Uani 1 1 d D . . . .
H94E H 1.336988 0.596507 0.066871 0.165 Uiso 1 1 calc R U . . .
H94F H 1.405535 0.586273 0.083520 0.165 Uiso 1 1 calc R U . . .
C95C C 1.3340(7) 0.5012(4) 0.0792(3) 0.165(4) Uani 1 1 d D . . . .
H95E H 1.286116 0.488542 0.080858 0.198 Uiso 1 1 calc R U . . .
H95F H 1.352974 0.477828 0.100418 0.198 Uiso 1 1 calc R U . . .
C96C C 1.3545(7) 0.4837(5) 0.0354(4) 0.171(5) Uani 1 1 d D . . . .
H96E H 1.335727 0.507439 0.014344 0.205 Uiso 1 1 calc R U . . .
H96F H 1.402436 0.496590 0.033894 0.205 Uiso 1 1 calc R U . . .
C97C C 1.3311(10) 0.4115(6) 0.0262(5) 0.227(8) Uani 1 1 d D . . . .
H97E H 1.283151 0.398578 0.026991 0.273 Uiso 1 1 calc R U . . .
H97F H 1.349291 0.387541 0.047457 0.273 Uiso 1 1 calc R U . . .
C98C C 1.3536(11) 0.3957(9) -0.0172(5) 0.237(9) Uani 1 1 d D . . . .
H98G H 1.338829 0.349471 -0.023387 0.355 Uiso 1 1 calc R U . . .
H98H H 1.335220 0.419294 -0.038130 0.355 Uiso 1 1 calc R U . . .
H98I H 1.401171 0.408288 -0.017722 0.355 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 89.1(3) . . ?
C9A S2A C12A 90.0(3) . . ?
C26A S3A C29A 88.9(3) . . ?
C28A S4A C31A 91.4(4) . . ?
C8A N1A C1A 107.1(5) . . ?
C8A N1A C45A 120.0(5) . . ?
C1A N1A C45A 131.6(5) . . ?
C27A N2A C6A 105.3(5) . . ?
C27A N2A C72A 118.4(5) . . ?
C6A N2A C72A 126.7(5) . . ?
N1A C1A C6A 134.1(6) . . ?
N1A C1A C2A 108.6(5) . . ?
C6A C1A C2A 117.4(6) . . ?
C7A C2A C3A 131.7(6) . . ?
C7A C2A C1A 106.0(6) . . ?
C3A C2A C1A 122.3(6) . . ?
C4A C3A C2A 118.8(6) . . ?
C4A C3A Br1A 124.4(5) . . ?
C2A C3A Br1A 116.8(5) . . ?
C3A C4A C5A 120.9(7) . . ?
C3A C4A Br2A 121.8(6) . . ?
C5A C4A Br2A 117.2(5) . . ?
C26A C5A C4A 132.5(7) . . ?
C26A C5A C6A 105.6(6) . . ?
C4A C5A C6A 121.9(6) . . ?
N2A C6A C1A 132.2(6) . . ?
N2A C6A C5A 109.4(5) . . ?
C1A C6A C5A 118.3(6) . . ?
C2A C7A C8A 107.9(6) . . ?
C2A C7A S1A 139.7(6) . . ?
C8A C7A S1A 112.5(5) . . ?
N1A C8A C7A 110.4(6) . . ?
N1A C8A C9A 136.4(6) . . ?
C7A C8A C9A 113.2(6) . . ?
C10A C9A C8A 110.7(6) . . ?
C10A C9A S2A 113.1(5) . . ?
C8A C9A S2A 136.2(5) . . ?
C9A C10A C11A 113.6(6) . . ?
C9A C10A S1A 114.5(5) . . ?
C11A C10A S1A 131.8(5) . . ?
C12A C11A C10A 111.0(6) . . ?
C12A C11A C61A 127.3(6) . . ?
C10A C11A C61A 121.6(6) . . ?
C11A C12A C13A 121.9(6) . . ?
C11A C12A S2A 112.3(5) . . ?
C13A C12A S2A 125.8(6) . . ?
C14A C13A C12A 135.6(6) . . ?
C13A C14A C15A 126.7(6) . . ?
C13A C14A C22A 125.7(6) . . ?
C15A C14A C22A 107.5(6) . . ?
O1A C15A C16A 123.3(7) . . ?
O1A C15A C14A 128.9(7) . . ?
C16A C15A C14A 107.8(6) . . ?
C17A C16A C21A 122.3(7) . . ?
C17A C16A C15A 128.1(7) . . ?
C21A C16A C15A 109.6(7) . . ?
C18A C17A C16A 116.4(7) . . ?
F1A C18A C17A 119.5(7) . . ?
F1A C18A C19A 119.0(7) . . ?
C17A C18A C19A 121.5(8) . . ?
C20A C19A F2A 120.1(8) . . ?
C20A C19A C18A 122.9(7) . . ?
F2A C19A C18A 117.0(8) . . ?
C19A C20A C21A 117.9(7) . . ?
C20A C21A C16A 118.9(7) . . ?
C20A C21A C22A 132.5(7) . . ?
C16A C21A C22A 108.6(6) . . ?
C23A C22A C14A 128.3(7) . . ?
C23A C22A C21A 125.3(7) . . ?
C14A C22A C21A 106.4(6) . . ?
C22A C23A C24A 126.9(7) . . ?
C22A C23A C25A 125.4(8) . . ?
C24A C23A C25A 107.4(7) . . ?
N3A C24A C23A 179.2(11) . . ?
N4A C25A C23A 175.7(11) . . ?
C27A C26A C5A 108.1(6) . . ?
C27A C26A S3A 113.4(5) . . ?
C5A C26A S3A 138.4(6) . . ?
C26A C27A N2A 111.6(6) . . ?
C26A C27A C28A 113.2(6) . . ?
N2A C27A C28A 135.1(7) . . ?
C29A C28A C27A 111.7(7) . . ?
C29A C28A S4A 112.0(5) . . ?
C27A C28A S4A 136.0(6) . . ?
C30A C29A C28A 114.8(7) . . ?
C30A C29A S3A 132.5(6) . . ?
C28A C29A S3A 112.7(5) . . ?
C29A C30A C31A 111.3(7) . . ?
C29A C30A C88A 121.9(7) . . ?
C31A C30A C88A 126.7(7) . . ?
C32A C31A C30A 123.0(7) . . ?
C32A C31A S4A 126.6(7) . . ?
C30A C31A S4A 110.4(5) . . ?
C33A C32A C31A 136.5(8) . . ?
C32A C33A C41A 128.9(8) . . ?
C32A C33A C34A 124.9(7) . . ?
C41A C33A C34A 106.1(7) . . ?
O2A C34A C35A 122.6(9) . . ?
O2A C34A C33A 129.3(8) . . ?
C35A C34A C33A 108.0(7) . . ?
C36A C35A C40A 122.3(9) . . ?
C36A C35A C34A 128.1(9) . . ?
C40A C35A C34A 109.5(9) . . ?
C35A C36A C37A 117.2(12) . . ?
F3A C37A C38A 120.2(10) . . ?
F3A C37A C36A 120.0(13) . . ?
C38A C37A C36A 119.8(13) . . ?
C39A C38A F4A 119.6(11) . . ?
C39A C38A C37A 123.2(9) . . ?
F4A C38A C37A 117.2(12) . . ?
C38A C39A C40A 120.2(10) . . ?
C39A C40A C35A 117.2(10) . . ?
C39A C40A C41A 134.1(9) . . ?
C35A C40A C41A 108.6(7) . . ?
C42A C41A C33A 126.7(9) . . ?
C42A C41A C40A 125.7(8) . . ?
C33A C41A C40A 107.6(8) . . ?
C41A C42A C43A 128.2(8) . . ?
C41A C42A C44A 125.3(12) . . ?
C43A C42A C44A 106.5(9) . . ?
N5A C43A C42A 176.0(12) . . ?
N6A C44A C42A 174.1(15) . . ?
N1A C45A C46A 119.0(5) . . ?
C47A C46A C53A 119.5(8) . . ?
C47A C46A C45A 115.4(6) . . ?
C53A C46A C45A 112.1(6) . . ?
C46A C47A C48A 115.6(8) . . ?
C49A C48A C47A 115.0(8) . . ?
C48A C49A C50A 112.9(8) . . ?
C49A C50A C51A 107.0(9) . . ?
C52A C51A C50A 109.1(9) . . ?
C46A C53A C54A 112.4(7) . . ?
C53A C54A C55A 109.2(6) . . ?
C56A C55A C54A 110.2(6) . . ?
C55A C56A C57A 110.1(6) . . ?
C58A C57A C56A 111.5(6) . . ?
C57A C58A C59A 112.3(7) . . ?
C58A C59A C60A 110.4(8) . . ?
C62A C61A C11A 111.3(6) . . ?
C63A C62A C61A 114.7(8) . . ?
C62A C63A C64A 109.8(9) . . ?
C65A C64A C63A 112.4(9) . . ?
C64A C65A C66A 110.1(8) . . ?
C67A C66A C65A 109.7(8) . . ?
C66A C67A C68A 110.4(8) . . ?
C67A C68A C69A 110.3(8) . . ?
C68A C69A C70A 107.6(8) . . ?
C71A C70A C69A 107.1(9) . . ?
N2A C72A C73A 114.4(5) . . ?
C74A C73A C72A 113.1(5) . . ?
C74A C73A C80A 114.0(6) . . ?
C72A C73A C80A 109.2(5) . . ?
C73A C74A C75A 113.3(6) . . ?
C74A C75A C76A 111.8(7) . . ?
C77A C76A C75A 112.3(7) . . ?
C76A C77A C78A 108.9(7) . . ?
C79A C78A C77A 108.0(8) . . ?
C81A C80A C73A 111.5(6) . . ?
C80A C81A C82A 111.9(7) . . ?
C81A C82A C83A 107.4(8) . . ?
C84A C83A C82A 111.0(9) . . ?
C83A C84A C85A 109.9(9) . . ?
C86A C85A C84A 109.5(9) . . ?
C85A C86A C87A 109.6(9) . . ?
C30A C88A C89A 111.5(7) . . ?
C90A C89A C88A 110.3(7) . . ?
C89A C90A C91A 109.4(8) . . ?
C92A C91A C90A 108.6(9) . . ?
C91A C92A C93A 109.2(9) . . ?
C92A C93A C94A 107.1(9) . . ?
C95A C94A C93A 107.8(9) . . ?
C94A C95A C96A 108.2(9) . . ?
C97A C96A C95A 108.3(9) . . ?
C98A C97A C96A 109.4(9) . . ?
C7B S1B C10B 90.0(3) . . ?
C9B S2B C12B 90.6(3) . . ?
C26B S3B C29B 89.7(3) . . ?
C28B S4B C31B 91.1(3) . . ?
C8B N1B C1B 107.2(5) . . ?
C8B N1B C45B 117.2(6) . . ?
C1B N1B C45B 131.1(6) . . ?
C27B N2B C6B 107.2(5) . . ?
C27B N2B C72B 119.6(6) . . ?
C6B N2B C72B 131.8(6) . . ?
C6B C1B N1B 134.2(6) . . ?
C6B C1B C2B 117.6(5) . . ?
N1B C1B C2B 108.1(6) . . ?
C7B C2B C3B 133.2(6) . . ?
C7B C2B C1B 106.0(5) . . ?
C3B C2B C1B 120.7(6) . . ?
C4B C3B C2B 121.2(6) . . ?
C4B C3B Br1B 122.8(4) . . ?
C2B C3B Br1B 116.0(5) . . ?
C3B C4B C5B 118.8(5) . . ?
C3B C4B Br2B 123.1(4) . . ?
C5B C4B Br2B 117.9(5) . . ?
C4B C5B C6B 122.6(6) . . ?
C4B C5B C26B 131.0(6) . . ?
C6B C5B C26B 106.4(5) . . ?
C1B C6B N2B 132.7(5) . . ?
C1B C6B C5B 118.6(6) . . ?
N2B C6B C5B 108.7(6) . . ?
C2B C7B C8B 107.6(6) . . ?
C2B C7B S1B 139.2(5) . . ?
C8B C7B S1B 113.1(5) . . ?
N1B C8B C7B 111.1(5) . . ?
N1B C8B C9B 137.6(5) . . ?
C7B C8B C9B 111.3(6) . . ?
C10B C9B C8B 113.5(5) . . ?
C10B C9B S2B 112.2(5) . . ?
C8B C9B S2B 134.3(5) . . ?
C9B C10B C11B 114.5(6) . . ?
C9B C10B S1B 112.0(5) . . ?
C11B C10B S1B 133.5(5) . . ?
C10B C11B C12B 110.4(6) . . ?
C10B C11B C61B 127.8(6) . . ?
C12B C11B C61B 121.8(7) . . ?
C13B C12B C11B 122.3(8) . . ?
C13B C12B S2B 125.5(6) . . ?
C11B C12B S2B 112.2(5) . . ?
C12B C13B C14B 135.3(9) . . ?
C13B C14B C15B 126.0(8) . . ?
C13B C14B C22B 126.0(10) . . ?
C15B C14B C22B 107.9(7) . . ?
O1B C15B C14B 130.1(8) . . ?
O1B C15B C16B 122.0(9) . . ?
C14B C15B C16B 107.9(8) . . ?
C21B C16B C17B 123.7(9) . . ?
C21B C16B C15B 108.1(9) . . ?
C17B C16B C15B 128.2(10) . . ?
C16B C17B C18B 117.6(12) . . ?
F1B C18B C19B 118.7(11) . . ?
F1B C18B C17B 122.5(13) . . ?
C19B C18B C17B 118.8(12) . . ?
C20B C19B C18B 125.5(11) . . ?
C20B C19B F2B 116.5(14) . . ?
C18B C19B F2B 118.0(12) . . ?
C19B C20B C21B 118.8(12) . . ?
C16B C21B C20B 115.6(10) . . ?
C16B C21B C22B 111.3(7) . . ?
C20B C21B C22B 133.2(11) . . ?
C23B C22B C14B 127.7(9) . . ?
C23B C22B C21B 127.4(8) . . ?
C14B C22B C21B 104.9(9) . . ?
C22B C23B C24B 129.0(8) . . ?
C22B C23B C25B 123.6(10) . . ?
C24B C23B C25B 107.3(10) . . ?
N3B C24B C23B 175.7(10) . . ?
N4B C25B C23B 178.5(14) . . ?
C27B C26B C5B 105.9(5) . . ?
C27B C26B S3B 114.5(5) . . ?
C5B C26B S3B 139.5(4) . . ?
N2B C27B C26B 111.8(5) . . ?
N2B C27B C28B 136.4(5) . . ?
C26B C27B C28B 111.8(5) . . ?
C29B C28B C27B 111.3(5) . . ?
C29B C28B S4B 111.7(5) . . ?
C27B C28B S4B 137.0(5) . . ?
C30B C29B C28B 115.0(6) . . ?
C30B C29B S3B 132.4(5) . . ?
C28B C29B S3B 112.6(5) . . ?
C29B C30B C31B 111.3(6) . . ?
C29B C30B C88B 124.0(6) . . ?
C31B C30B C88B 124.6(6) . . ?
C32B C31B C30B 122.2(6) . . ?
C32B C31B S4B 126.9(5) . . ?
C30B C31B S4B 110.9(5) . . ?
C31B C32B C33B 136.6(7) . . ?
C32B C33B C41B 128.7(7) . . ?
C32B C33B C34B 124.2(7) . . ?
C41B C33B C34B 107.1(6) . . ?
O2B C34B C35B 125.4(7) . . ?
O2B C34B C33B 128.6(7) . . ?
C35B C34B C33B 106.0(7) . . ?
C40B C35B C36B 120.8(7) . . ?
C40B C35B C34B 110.9(7) . . ?
C36B C35B C34B 128.2(8) . . ?
C37B C36B C35B 118.7(10) . . ?
C36B C37B F3B 121.2(10) . . ?
C36B C37B C38B 120.9(9) . . ?
F3B C37B C38B 117.9(8) . . ?
C39B C38B C37B 122.7(8) . . ?
C39B C38B F4B 117.0(11) . . ?
C37B C38B F4B 120.3(9) . . ?
C38B C39B C40B 118.5(9) . . ?
C35B C40B C39B 118.3(7) . . ?
C35B C40B C41B 107.9(6) . . ?
C39B C40B C41B 133.8(8) . . ?
C42B C41B C33B 128.1(7) . . ?
C42B C41B C40B 123.9(7) . . ?
C33B C41B C40B 108.0(7) . . ?
C41B C42B C44B 126.6(8) . . ?
C41B C42B C43B 125.5(7) . . ?
C44B C42B C43B 107.8(8) . . ?
N5B C43B C42B 177.0(12) . . ?
N6B C44B C42B 176.6(11) . . ?
N1B C45B C46B 117.8(7) . . ?
C47B C46B C53B 117.5(12) . . ?
C47B C46B C45B 105.5(7) . . ?
C53B C46B C45B 107.1(8) . . ?
C48B C47B C46B 114.0(9) . . ?
C47B C48B C49B 107.0(9) . . ?
C50B C49B C48B 109.0(9) . . ?
C49B C50B C51B 109.7(9) . . ?
C50B C51B C52B 107.7(9) . . ?
C54B C53B C46B 110.1(8) . . ?
C53B C54B C55B 109.8(8) . . ?
C56B C55B C54B 107.1(8) . . ?
C55B C56B C57B 109.3(9) . . ?
C58B C57B C56B 106.7(9) . . ?
C59B C58B C57B 110.5(9) . . ?
C60B C59B C58B 109.8(9) . . ?
C11B C61B C62B 117.3(7) . . ?
C61B C62B C63B 113.1(8) . . ?
C64B C63B C62B 108.8(8) . . ?
C63B C64B C65B 106.9(8) . . ?
C66B C65B C64B 104.4(9) . . ?
C67B C66B C65B 106.3(9) . . ?
C68B C67B C66B 106.6(9) . . ?
C67B C68B C69B 110.3(9) . . ?
C70B C69B C68B 108.9(8) . . ?
C69B C70B C71B 110.7(8) . . ?
N2B C72B C73B 120.3(6) . . ?
C74B C73B C72B 113.7(7) . . ?
C74B C73B C80B 131.3(10) . . ?
C72B C73B C80B 110.9(6) . . ?
C75B C74B C73B 118.0(8) . . ?
C74B C75B C76B 113.1(8) . . ?
C75B C76B C77B 112.4(8) . . ?
C78B C77B C76B 110.0(9) . . ?
C77B C78B C79B 109.9(10) . . ?
C73B C80B C81B 112.8(8) . . ?
C80B C81B C82B 108.3(12) . . ?
C81B C82B C83B 110.3(9) . . ?
C84B C83B C82B 108.7(9) . . ?
C83B C84B C85B 108.8(9) . . ?
C86B C85B C84B 106.6(9) . . ?
C87B C86B C85B 107.9(9) . . ?
C30B C88B C89B 113.7(5) . . ?
C90B C89B C88B 113.0(6) . . ?
C89B C90B C91B 113.3(7) . . ?
C90B C91B C92B 114.3(8) . . ?
C91B C92B C93B 109.5(9) . . ?
C94B C93B C92B 110.1(9) . . ?
C95B C94B C93B 110.0(9) . . ?
C94B C95B C96B 112.3(10) . . ?
C95B C96B C97B 107.4(9) . . ?
C98B C97B C96B 109.3(9) . . ?
C7C S1C C10C 89.0(4) . . ?
C9C S2C C12C 88.2(5) . . ?
C29C S3C C26C 90.3(5) . . ?
C28C S4C C31C 92.3(5) . . ?
C1C N1C C8C 103.3(7) . . ?
C1C N1C C45C 129.6(7) . . ?
C8C N1C C45C 121.8(6) . . ?
C6C N2C C27C 108.9(7) . . ?
C6C N2C C72C 129.3(6) . . ?
C27C N2C C72C 115.9(7) . . ?
N1C C1C C2C 110.3(7) . . ?
N1C C1C C6C 131.4(8) . . ?
C2C C1C C6C 118.3(7) . . ?
C7C C2C C3C 131.8(9) . . ?
C7C C2C C1C 105.3(7) . . ?
C3C C2C C1C 122.9(8) . . ?
C4C C3C C2C 117.0(9) . . ?
C4C C3C Br1C 124.5(8) . . ?
C2C C3C Br1C 118.4(6) . . ?
C5C C4C C3C 122.3(9) . . ?
C5C C4C Br2C 118.3(6) . . ?
C3C C4C Br2C 119.4(8) . . ?
C4C C5C C6C 123.4(8) . . ?
C4C C5C C26C 132.2(9) . . ?
C6C C5C C26C 104.4(8) . . ?
N2C C6C C5C 109.2(7) . . ?
N2C C6C C1C 135.1(8) . . ?
C5C C6C C1C 115.7(8) . . ?
C8C C7C C2C 108.4(8) . . ?
C8C C7C S1C 113.4(7) . . ?
C2C C7C S1C 138.1(8) . . ?
C7C C8C N1C 112.6(7) . . ?
C7C C8C C9C 113.9(8) . . ?
N1C C8C C9C 133.4(8) . . ?
C10C C9C C8C 109.4(8) . . ?
C10C C9C S2C 112.9(7) . . ?
C8C C9C S2C 137.5(8) . . ?
C9C C10C C11C 115.5(9) . . ?
C9C C10C S1C 114.2(6) . . ?
C11C C10C S1C 130.3(8) . . ?
C12C C11C C10C 109.4(10) . . ?
C12C C11C C61C 124.7(9) . . ?
C10C C11C C61C 125.7(11) . . ?
C11C C12C C13C 122.6(11) . . ?
C11C C12C S2C 113.9(7) . . ?
C13C C12C S2C 123.5(10) . . ?
C14C C13C C12C 147.9(13) . . ?
C13C C14C C15C 117.2(10) . . ?
C13C C14C C22C 136.6(12) . . ?
C15C C14C C22C 106.1(9) . . ?
O1C C15C C14C 135.0(8) . . ?
O1C C15C C16C 116.1(10) . . ?
C14C C15C C16C 108.9(9) . . ?
C17C C16C C21C 128.4(11) . . ?
C17C C16C C15C 125.4(11) . . ?
C21C C16C C15C 106.2(10) . . ?
C16C C17C C18C 115.7(14) . . ?
F1C C18C C19C 116.9(14) . . ?
F1C C18C C17C 128.4(16) . . ?
C19C C18C C17C 114.6(16) . . ?
C18C C19C C20C 130.5(15) . . ?
C18C C19C F2C 113.7(13) . . ?
C20C C19C F2C 115.8(14) . . ?
C19C C20C C21C 114.4(13) . . ?
C16C C21C C20C 116.4(11) . . ?
C16C C21C C22C 114.3(10) . . ?
C20C C21C C22C 129.2(11) . . ?
C23C C22C C21C 132.8(10) . . ?
C23C C22C C14C 122.7(10) . . ?
C21C C22C C14C 104.4(9) . . ?
C22C C23C C24C 130.5(9) . . ?
C22C C23C C25C 121.6(10) . . ?
C24C C23C C25C 107.8(7) . . ?
N3C C24C C23C 175.0(12) . . ?
N4C C25C C23C 167.2(16) . . ?
C27C C26C C5C 108.7(8) . . ?
C27C C26C S3C 113.0(7) . . ?
C5C C26C S3C 138.3(9) . . ?
C26C C27C N2C 108.9(7) . . ?
C26C C27C C28C 113.9(8) . . ?
N2C C27C C28C 137.2(9) . . ?
C27C C28C C29C 110.7(9) . . ?
C27C C28C S4C 137.2(7) . . ?
C29C C28C S4C 112.0(7) . . ?
C30C C29C C28C 110.4(10) . . ?
C30C C29C S3C 137.6(9) . . ?
C28C C29C S3C 112.1(6) . . ?
C31C C30C C29C 115.0(9) . . ?
C31C C30C C88C 121.9(8) . . ?
C29C C30C C88C 123.0(10) . . ?
C30C C31C C32C 125.4(10) . . ?
C30C C31C S4C 110.2(7) . . ?
C32C C31C S4C 124.3(9) . . ?
C33C C32C C31C 139.8(11) . . ?
C32C C33C C34C 124.1(10) . . ?
C32C C33C C41C 132.6(11) . . ?
C34C C33C C41C 103.3(10) . . ?
O2C C34C C33C 130.5(12) . . ?
O2C C34C C35C 120.7(12) . . ?
C33C C34C C35C 108.8(9) . . ?
C36C C35C C40C 120.0 . . ?
C36C C35C C34C 128.5(8) . . ?
C40C C35C C34C 111.5(8) . . ?
C37C C36C C35C 120.0 . . ?
F3C C37C C38C 112.0(10) . . ?
F3C C37C C36C 128.0(10) . . ?
C38C C37C C36C 120.0 . . ?
F4C C38C C37C 129.4(11) . . ?
F4C C38C C39C 110.5(11) . . ?
C37C C38C C39C 120.0 . . ?
C40C C39C C38C 120.0 . . ?
C39C C40C C35C 120.0 . . ?
C39C C40C C41C 134.6(6) . . ?
C35C C40C C41C 105.4(6) . . ?
C42C C41C C40C 123.6(10) . . ?
C42C C41C C33C 125.5(11) . . ?
C40C C41C C33C 110.9(8) . . ?
C41C C42C C43C 123.7(9) . . ?
C41C C42C C44C 128.6(10) . . ?
C43C C42C C44C 107.4(7) . . ?
N5C C43C C42C 168.7(15) . . ?
N6C C44C C42C 170.5(14) . . ?
N1C C45C C46C 116.3(6) . . ?
C53C C46C C45C 112.5(6) . . ?
C53C C46C C47C 113.6(7) . . ?
C45C C46C C47C 111.8(6) . . ?
C48C C47C C46C 113.7(6) . . ?
C47C C48C C49C 110.7(7) . . ?
C48C C49C C50C 109.2(8) . . ?
C51C C50C C49C 109.6(9) . . ?
C50C C51C C52C 110.3(9) . . ?
C54C C53C C46C 115.9(6) . . ?
C53C C54C C55C 112.0(6) . . ?
C56C C55C C54C 112.5(7) . . ?
C55C C56C C57C 110.4(8) . . ?
C58C C57C C56C 109.9(8) . . ?
C57C C58C C59C 108.0(9) . . ?
C60C C59C C58C 107.9(9) . . ?
C11C C61C C62C 109.0(11) . . ?
C63C C62C C61C 119.5(13) . . ?
C62C C63C C64C 112.0(9) . . ?
C65C C64C C63C 113.6(9) . . ?
C64C C65C C66C 108.1(9) . . ?
C67C C66C C65C 109.3(9) . . ?
C68C C67C C66C 107.7(9) . . ?
C69C C68C C67C 112.6(7) . . ?
C68C C69C C70C 113.0(8) . . ?
C69C C70C C71C 108.5(9) . . ?
N2C C72C C73C 116.0(7) . . ?
C80C C73C C72C 112.2(8) . . ?
C80C C73C C74C 112.6(8) . . ?
C72C C73C C74C 113.1(7) . . ?
C75C C74C C73C 114.3(7) . . ?
C74C C75C C76C 112.0(8) . . ?
C77C C76C C75C 112.5(8) . . ?
C76C C77C C78C 109.7(9) . . ?
C77C C78C C79C 108.6(9) . . ?
C73C C80C C81C 114.2(7) . . ?
C82C C81C C80C 107.5(8) . . ?
C83C C82C C81C 117.4(9) . . ?
C82C C83C C84C 112.9(9) . . ?
C85C C84C C83C 111.5(9) . . ?
C84C C85C C86C 110.6(9) . . ?
C87C C86C C85C 109.2(9) . . ?
C30C C88C C89C 117.8(8) . . ?
C90C C89C C88C 111.4(6) . . ?
C89C C90C C91C 112.3(6) . . ?
C92C C91C C90C 109.9(6) . . ?
C91C C92C C93C 114.1(7) . . ?
C92C C93C C94C 109.1(7) . . ?
C95C C94C C93C 111.5(7) . . ?
C94C C95C C96C 109.0(7) . . ?
C97C C96C C95C 110.4(8) . . ?
C96C C97C C98C 109.0(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 1.872(6) . ?
Br2A C4A 1.881(7) . ?
S1A C7A 1.745(6) . ?
S1A C10A 1.751(7) . ?
S2A C9A 1.706(7) . ?
S2A C12A 1.763(7) . ?
S3A C26A 1.747(7) . ?
S3A C29A 1.766(8) . ?
S4A C28A 1.718(7) . ?
S4A C31A 1.760(7) . ?
F1A C18A 1.358(9) . ?
F2A C19A 1.341(9) . ?
F3A C37A 1.356(15) . ?
F4A C38A 1.337(10) . ?
O1A C15A 1.213(8) . ?
O2A C34A 1.212(10) . ?
N1A C8A 1.376(8) . ?
N1A C1A 1.381(9) . ?
N1A C45A 1.454(8) . ?
N2A C27A 1.389(8) . ?
N2A C6A 1.399(8) . ?
N2A C72A 1.489(8) . ?
N3A C24A 1.127(12) . ?
N4A C25A 1.122(12) . ?
N5A C43A 1.147(18) . ?
N6A C44A 1.126(13) . ?
C1A C6A 1.416(9) . ?
C1A C2A 1.455(10) . ?
C2A C7A 1.388(9) . ?
C2A C3A 1.435(10) . ?
C3A C4A 1.353(9) . ?
C4A C5A 1.416(11) . ?
C5A C26A 1.399(9) . ?
C5A C6A 1.442(10) . ?
C7A C8A 1.397(10) . ?
C8A C9A 1.414(9) . ?
C9A C10A 1.379(9) . ?
C10A C11A 1.403(9) . ?
C11A C12A 1.388(10) . ?
C11A C61A 1.523(9) . ?
C12A C13A 1.408(9) . ?
C13A C14A 1.368(10) . ?
C14A C15A 1.467(10) . ?
C14A C22A 1.476(9) . ?
C15A C16A 1.457(10) . ?
C16A C17A 1.383(11) . ?
C16A C21A 1.407(10) . ?
C17A C18A 1.374(11) . ?
C18A C19A 1.385(11) . ?
C19A C20A 1.332(12) . ?
C20A C21A 1.407(10) . ?
C21A C22A 1.495(11) . ?
C22A C23A 1.339(11) . ?
C23A C24A 1.453(13) . ?
C23A C25A 1.462(10) . ?
C26A C27A 1.372(10) . ?
C27A C28A 1.403(9) . ?
C28A C29A 1.396(11) . ?
C29A C30A 1.378(9) . ?
C30A C31A 1.447(12) . ?
C30A C88A 1.516(11) . ?
C31A C32A 1.386(10) . ?
C32A C33A 1.326(12) . ?
C33A C41A 1.484(10) . ?
C33A C34A 1.491(13) . ?
C34A C35A 1.480(12) . ?
C35A C36A 1.367(15) . ?
C35A C40A 1.403(13) . ?
C36A C37A 1.382(14) . ?
C37A C38A 1.379(18) . ?
C38A C39A 1.291(15) . ?
C39A C40A 1.398(12) . ?
C40A C41A 1.505(14) . ?
C41A C42A 1.344(14) . ?
C42A C43A 1.447(19) . ?
C42A C44A 1.456(11) . ?
C45A C46A 1.519(7) . ?
C46A C47A 1.476(8) . ?
C46A C53A 1.517(7) . ?
C47A C48A 1.492(8) . ?
C48A C49A 1.490(8) . ?
C49A C50A 1.530(9) . ?
C50A C51A 1.553(10) . ?
C51A C52A 1.527(10) . ?
C53A C54A 1.522(8) . ?
C54A C55A 1.552(7) . ?
C55A C56A 1.527(8) . ?
C56A C57A 1.538(7) . ?
C57A C58A 1.517(8) . ?
C58A C59A 1.524(8) . ?
C59A C60A 1.543(9) . ?
C61A C62A 1.512(8) . ?
C62A C63A 1.504(9) . ?
C63A C64A 1.529(9) . ?
C64A C65A 1.507(9) . ?
C65A C66A 1.542(9) . ?
C66A C67A 1.532(9) . ?
C67A C68A 1.536(9) . ?
C68A C69A 1.539(9) . ?
C69A C70A 1.552(10) . ?
C70A C71A 1.542(10) . ?
C72A C73A 1.525(7) . ?
C73A C74A 1.514(7) . ?
C73A C80A 1.541(7) . ?
C74A C75A 1.513(8) . ?
C75A C76A 1.526(8) . ?
C76A C77A 1.518(8) . ?
C77A C78A 1.556(9) . ?
C78A C79A 1.530(9) . ?
C80A C81A 1.520(8) . ?
C81A C82A 1.537(9) . ?
C82A C83A 1.554(9) . ?
C83A C84A 1.509(10) . ?
C84A C85A 1.552(9) . ?
C85A C86A 1.522(10) . ?
C86A C87A 1.550(10) . ?
C88A C89A 1.530(8) . ?
C89A C90A 1.518(8) . ?
C90A C91A 1.546(9) . ?
C91A C92A 1.526(10) . ?
C92A C93A 1.538(10) . ?
C93A C94A 1.552(10) . ?
C94A C95A 1.539(10) . ?
C95A C96A 1.547(10) . ?
C96A C97A 1.544(10) . ?
C97A C98A 1.535(10) . ?
Br1B C3B 1.887(6) . ?
Br2B C4B 1.875(6) . ?
S1B C7B 1.746(7) . ?
S1B C10B 1.752(6) . ?
S2B C9B 1.733(6) . ?
S2B C12B 1.749(9) . ?
S3B C26B 1.709(6) . ?
S3B C29B 1.764(6) . ?
S4B C28B 1.704(6) . ?
S4B C31B 1.767(7) . ?
F1B C18B 1.315(15) . ?
F2B C19B 1.370(11) . ?
F3B C37B 1.351(11) . ?
F4B C38B 1.366(10) . ?
O1B C15B 1.220(12) . ?
O2B C34B 1.190(9) . ?
N1B C8B 1.352(9) . ?
N1B C1B 1.396(8) . ?
N1B C45B 1.447(8) . ?
N2B C27B 1.376(8) . ?
N2B C6B 1.408(8) . ?
N2B C72B 1.444(7) . ?
N3B C24B 1.113(13) . ?
N4B C25B 1.121(13) . ?
N5B C43B 1.082(12) . ?
N6B C44B 1.144(12) . ?
C1B C6B 1.394(10) . ?
C1B C2B 1.455(8) . ?
C2B C7B 1.386(9) . ?
C2B C3B 1.428(8) . ?
C3B C4B 1.338(9) . ?
C4B C5B 1.412(8) . ?
C5B C6B 1.439(8) . ?
C5B C26B 1.449(10) . ?
C7B C8B 1.401(8) . ?
C8B C9B 1.408(9) . ?
C9B C10B 1.394(10) . ?
C10B C11B 1.395(10) . ?
C11B C12B 1.437(10) . ?
C11B C61B 1.475(10) . ?
C12B C13B 1.386(10) . ?
C13B C14B 1.391(11) . ?
C14B C15B 1.430(14) . ?
C14B C22B 1.475(11) . ?
C15B C16B 1.505(11) . ?
C16B C21B 1.338(15) . ?
C16B C17B 1.369(15) . ?
C17B C18B 1.372(14) . ?
C18B C19B 1.343(18) . ?
C19B C20B 1.254(16) . ?
C20B C21B 1.471(13) . ?
C21B C22B 1.503(14) . ?
C22B C23B 1.350(14) . ?
C23B C24B 1.447(16) . ?
C23B C25B 1.477(14) . ?
C26B C27B 1.400(8) . ?
C27B C28B 1.418(9) . ?
C28B C29B 1.410(9) . ?
C29B C30B 1.364(10) . ?
C30B C31B 1.428(9) . ?
C30B C88B 1.522(9) . ?
C31B C32B 1.373(10) . ?
C32B C33B 1.385(9) . ?
C33B C41B 1.457(11) . ?
C33B C34B 1.494(10) . ?
C34B C35B 1.469(10) . ?
C35B C40B 1.391(12) . ?
C35B C36B 1.398(11) . ?
C36B C37B 1.329(13) . ?
C37B C38B 1.357(15) . ?
C38B C39B 1.348(13) . ?
C39B C40B 1.397(10) . ?
C40B C41B 1.487(10) . ?
C41B C42B 1.343(12) . ?
C42B C44B 1.443(12) . ?
C42B C43B 1.494(13) . ?
C45B C46B 1.552(8) . ?
C46B C47B 1.532(9) . ?
C46B C53B 1.535(9) . ?
C47B C48B 1.505(9) . ?
C48B C49B 1.568(10) . ?
C49B C50B 1.522(9) . ?
C50B C51B 1.537(10) . ?
C51B C52B 1.554(10) . ?
C53B C54B 1.520(9) . ?
C54B C55B 1.548(9) . ?
C55B C56B 1.537(9) . ?
C56B C57B 1.556(9) . ?
C57B C58B 1.538(10) . ?
C58B C59B 1.532(9) . ?
C59B C60B 1.530(10) . ?
C61B C62B 1.480(8) . ?
C62B C63B 1.531(9) . ?
C63B C64B 1.527(9) . ?
C64B C65B 1.564(10) . ?
C65B C66B 1.552(10) . ?
C66B C67B 1.551(10) . ?
C67B C68B 1.526(9) . ?
C68B C69B 1.531(9) . ?
C69B C70B 1.524(9) . ?
C70B C71B 1.533(9) . ?
C72B C73B 1.506(7) . ?
C73B C74B 1.482(8) . ?
C73B C80B 1.525(8) . ?
C74B C75B 1.480(8) . ?
C75B C76B 1.527(8) . ?
C76B C77B 1.530(10) . ?
C77B C78B 1.527(10) . ?
C78B C79B 1.532(10) . ?
C80B C81B 1.530(9) . ?
C81B C82B 1.537(9) . ?
C82B C83B 1.536(9) . ?
C83B C84B 1.536(10) . ?
C84B C85B 1.555(10) . ?
C85B C86B 1.553(10) . ?
C86B C87B 1.540(10) . ?
C88B C89B 1.536(7) . ?
C89B C90B 1.515(8) . ?
C90B C91B 1.517(8) . ?
C91B C92B 1.524(9) . ?
C92B C93B 1.552(9) . ?
C93B C94B 1.542(9) . ?
C94B C95B 1.512(10) . ?
C95B C96B 1.533(10) . ?
C96B C97B 1.562(10) . ?
C97B C98B 1.517(10) . ?
Br1C C3C 1.870(10) . ?
Br2C C4C 1.921(10) . ?
S1C C7C 1.745(9) . ?
S1C C10C 1.767(10) . ?
S2C C9C 1.701(9) . ?
S2C C12C 1.766(11) . ?
S3C C29C 1.732(12) . ?
S3C C26C 1.746(8) . ?
S4C C28C 1.697(11) . ?
S4C C31C 1.771(10) . ?
F1C C18C 1.238(18) . ?
F2C C19C 1.457(16) . ?
F3C C37C 1.217(14) . ?
F4C C38C 1.261(10) . ?
O1C C15C 1.367(15) . ?
O2C C34C 1.229(13) . ?
N1C C1C 1.396(10) . ?
N1C C8C 1.401(10) . ?
N1C C45C 1.440(10) . ?
N2C C6C 1.360(11) . ?
N2C C27C 1.377(10) . ?
N2C C72C 1.478(12) . ?
N3C C24C 1.130(9) . ?
N4C C25C 1.159(8) . ?
N5C C43C 1.099(8) . ?
N6C C44C 1.157(8) . ?
C1C C2C 1.423(12) . ?
C1C C6C 1.443(11) . ?
C2C C7C 1.393(12) . ?
C2C C3C 1.397(12) . ?
C3C C4C 1.385(12) . ?
C4C C5C 1.344(14) . ?
C5C C6C 1.428(12) . ?
C5C C26C 1.433(12) . ?
C7C C8C 1.333(12) . ?
C8C C9C 1.468(11) . ?
C9C C10C 1.358(13) . ?
C10C C11C 1.374(12) . ?
C11C C12C 1.364(15) . ?
C11C C61C 1.509(15) . ?
C12C C13C 1.437(13) . ?
C13C C14C 1.227(14) . ?
C14C C15C 1.468(9) . ?
C14C C22C 1.525(9) . ?
C15C C16C 1.503(9) . ?
C16C C17C 1.365(9) . ?
C16C C21C 1.368(9) . ?
C17C C18C 1.413(9) . ?
C18C C19C 1.362(9) . ?
C19C C20C 1.361(9) . ?
C20C C21C 1.400(9) . ?
C21C C22C 1.463(9) . ?
C22C C23C 1.334(8) . ?
C23C C24C 1.383(8) . ?
C23C C25C 1.439(8) . ?
C26C C27C 1.368(13) . ?
C27C C28C 1.399(12) . ?
C28C C29C 1.443(13) . ?
C29C C30C 1.418(12) . ?
C30C C31C 1.367(15) . ?
C30C C88C 1.522(12) . ?
C31C C32C 1.380(13) . ?
C32C C33C 1.330(14) . ?
C33C C34C 1.430(16) . ?
C33C C41C 1.515(13) . ?
C34C C35C 1.463(13) . ?
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 1.442(13) . ?
C41C C42C 1.359(8) . ?
C42C C43C 1.378(8) . ?
C42C C44C 1.421(8) . ?
C45C C46C 1.522(7) . ?
C46C C53C 1.518(7) . ?
C46C C47C 1.533(7) . ?
C47C C48C 1.513(8) . ?
C48C C49C 1.533(8) . ?
C49C C50C 1.536(9) . ?
C50C C51C 1.529(9) . ?
C51C C52C 1.529(10) . ?
C53C C54C 1.501(7) . ?
C54C C55C 1.527(8) . ?
C55C C56C 1.515(8) . ?
C56C C57C 1.531(9) . ?
C57C C58C 1.526(9) . ?
C58C C59C 1.553(10) . ?
C59C C60C 1.543(10) . ?
C61C C62C 1.539(9) . ?
C62C C63C 1.515(9) . ?
C63C C64C 1.519(9) . ?
C64C C65C 1.519(9) . ?
C65C C66C 1.551(9) . ?
C66C C67C 1.542(10) . ?
C67C C68C 1.537(9) . ?
C68C C69C 1.505(8) . ?
C69C C70C 1.519(9) . ?
C70C C71C 1.554(9) . ?
C72C C73C 1.522(8) . ?
C73C C80C 1.503(8) . ?
C73C C74C 1.532(8) . ?
C74C C75C 1.513(8) . ?
C75C C76C 1.519(8) . ?
C76C C77C 1.515(9) . ?
C77C C78C 1.541(9) . ?
C78C C79C 1.545(10) . ?
C80C C81C 1.525(9) . ?
C81C C82C 1.522(8) . ?
C82C C83C 1.474(9) . ?
C83C C84C 1.538(9) . ?
C84C C85C 1.518(10) . ?
C85C C86C 1.543(10) . ?
C86C C87C 1.539(10) . ?
C88C C89C 1.524(8) . ?
C89C C90C 1.514(7) . ?
C90C C91C 1.526(8) . ?
C91C C92C 1.515(7) . ?
C92C C93C 1.524(8) . ?
C93C C94C 1.540(8) . ?
C94C C95C 1.529(8) . ?
C95C C96C 1.545(9) . ?
C96C C97C 1.529(9) . ?
C97C C98C 1.541(9) . ?
