#------------------------------------------------------------------------------
#$Date: 2021-11-11 01:58:43 +0200 (Thu, 11 Nov 2021) $
#$Revision: 270586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/87/7708771.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_7708771
loop_
_publ_author_name
'Xiang, Libo'
'Wang, Junyi'
'Su, Wei'
'Lin, Zhenyang'
'Ye, Qing'
_publ_section_title
;
 Facile Access to Halogenated Cationic B=C-centered Organoboron
 Isoelectronic with Alkenyl Halides
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03325E
_journal_year                    2021
_chemical_formula_moiety         'Br, C47 H43 B Br P2, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C47.5 H44 B Br2 Cl P2'
_chemical_formula_weight         882.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2021-06-21 deposited with the CCDC.	2021-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.757(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.8309(14)
_cell_length_b                   18.9924(13)
_cell_length_c                   20.3151(11)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.409
_cell_measurement_theta_min      2.285
_cell_volume                     8290.4(9)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            127726
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.285
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1218 before and 0.0881 after correction.
The Ratio of minimum to maximum transmission is 0.8188.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.468
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     972
_refine_ls_number_reflns         14584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+16.5844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11004
_reflns_number_total             14584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03325e2.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C47.50 H44 B Br2 Cl P2'
_cod_database_code               7708771
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.901
_shelx_estimated_absorpt_t_min   0.815
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C80(H80), C82(H82), C86(H86), C92(H92), C70(H70), C62(H62), C91(H91),
 C58(H58), C85(H85), C88(H88), C79(H79), C31(H31), C89(H89), C64(H64), C83(H83),
  C35(H35), C76(H76), C84(H84), C74(H74), C47(H47), C90(H90), C61(H61),
 C71(H71), C78(H78), C68(H68), C32(H32), C34(H34), C65(H65), C72(H72), C73(H73),
  C59(H59), C67(H67), C60(H60), C46(H46), C66(H66), C41(H41), C37(H37),
 C17(H17), C33(H33), C25(H25), C77(H77), C43(H43), C29(H29), C13(H13), C28(H28),
  C45(H45), C15(H15), C19(H19), C14(H14), C16(H16), C40(H40), C27(H27),
 C26(H26), C44(H44), C5(H5), C23(H23), C38(H38), C39(H39), C50(H50), C22(H22),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C53(H53A,H53B,H53C), C11(H11A,H11B,H11C), C8(H8A,H8B,
 H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C54(H54A,H54B,H54C), C55(H55A,H55B,
 H55C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br2A Br 0.04100(2) 0.97237(2) 0.83488(2) 0.02271(12) Uani 1 1 d . . . . .
Br1A Br 0.20595(2) 0.71866(2) 0.59369(2) 0.02205(12) Uani 1 1 d . . . . .
Br1 Br 0.43092(2) 0.25714(3) 0.83822(3) 0.02932(13) Uani 1 1 d . . . . .
Br2 Br 0.71636(3) 0.52613(4) 0.87872(3) 0.04492(17) Uani 1 1 d . . . . .
P2A P 0.07647(5) 0.80629(5) 0.51245(5) 0.0098(2) Uani 1 1 d . . . . .
P1A P 0.11376(5) 0.84574(5) 0.38670(5) 0.0102(2) Uani 1 1 d . . . . .
P2 P 0.30333(5) 0.35654(6) 0.77056(6) 0.0161(2) Uani 1 1 d . . . . .
P1 P 0.33614(5) 0.39836(6) 0.64199(6) 0.0194(3) Uani 1 1 d . . . . .
Cl2S Cl 0.51708(6) 0.57428(8) 0.71364(9) 0.0503(4) Uani 1 1 d . . . . .
Cl1S Cl 0.60400(8) 0.54355(9) 0.64087(9) 0.0586(4) Uani 1 1 d . . . . .
C87 C 0.0995(2) 0.8591(2) 0.5911(2) 0.0130(9) Uani 1 1 d . . . . .
C81 C 0.05755(18) 0.7195(2) 0.5354(2) 0.0109(8) Uani 1 1 d . . . . .
C75 C 0.00169(19) 0.8428(2) 0.4602(2) 0.0112(8) Uani 1 1 d . . . . .
C80 C -0.00582(19) 0.9157(2) 0.4535(2) 0.0132(9) Uani 1 1 d . . . . .
H80 H 0.028942 0.945585 0.473878 0.016 Uiso 1 1 calc R . . . .
C82 C 0.04599(19) 0.6669(2) 0.4850(2) 0.0142(9) Uani 1 1 d . . . . .
H82 H 0.054383 0.675057 0.442909 0.017 Uiso 1 1 calc R . . . .
C86 C 0.0484(2) 0.7056(2) 0.5987(2) 0.0172(9) Uani 1 1 d . . . . .
H86 H 0.058736 0.740253 0.634576 0.021 Uiso 1 1 calc R . . . .
C57 C 0.17145(19) 0.8283(2) 0.3455(2) 0.0134(9) Uani 1 1 d . . . . .
C92 C 0.1590(2) 0.8860(2) 0.6216(2) 0.0150(9) Uani 1 1 d . . . . .
H92 H 0.189365 0.878955 0.599713 0.018 Uiso 1 1 calc R . . . .
C63 C 0.03952(18) 0.8169(2) 0.3260(2) 0.0127(9) Uani 1 1 d . . . . .
C70 C 0.14087(19) 0.9754(2) 0.4559(2) 0.0156(9) Uani 1 1 d . . . . .
H70 H 0.153176 0.948959 0.498077 0.019 Uiso 1 1 calc R . . . .
C62 C 0.1641(2) 0.7745(2) 0.2967(2) 0.0165(9) Uani 1 1 d . . . . .
H62 H 0.128607 0.744761 0.284937 0.020 Uiso 1 1 calc R . . . .
C91 C 0.1745(2) 0.9235(2) 0.6842(2) 0.0170(9) Uani 1 1 d . . . . .
H91 H 0.215134 0.942509 0.704508 0.020 Uiso 1 1 calc R . . . .
C1A C 0.13159(19) 0.8035(2) 0.4685(2) 0.0113(8) Uani 1 1 d . . . . .
C58 C 0.2234(2) 0.8715(2) 0.3617(2) 0.0161(9) Uani 1 1 d . . . . .
H58 H 0.228252 0.908402 0.394647 0.019 Uiso 1 1 calc R . . . .
C85 C 0.0244(2) 0.6413(2) 0.6091(2) 0.0178(9) Uani 1 1 d . . . . .
H85 H 0.017990 0.631871 0.652129 0.021 Uiso 1 1 calc R . . . .
C88 C 0.0546(2) 0.8715(2) 0.6231(2) 0.0155(9) Uani 1 1 d . . . . .
H88 H 0.013139 0.855345 0.601420 0.019 Uiso 1 1 calc R . . . .
C79 C -0.0631(2) 0.9448(2) 0.4175(2) 0.0161(9) Uani 1 1 d . . . . .
H79 H -0.067394 0.994468 0.413400 0.019 Uiso 1 1 calc R . . . .
C31 C 0.2279(2) 0.4749(2) 0.7240(2) 0.0194(10) Uani 1 1 d . . . . .
H31 H 0.264222 0.501716 0.746683 0.023 Uiso 1 1 calc R . . . .
C69 C 0.11568(18) 0.9410(2) 0.3920(2) 0.0126(8) Uani 1 1 d . . . . .
C89 C 0.0709(2) 0.9072(2) 0.6863(2) 0.0186(10) Uani 1 1 d . . . . .
H89 H 0.040915 0.914009 0.708733 0.022 Uiso 1 1 calc R . . . .
C64 C -0.00780(19) 0.8624(2) 0.2890(2) 0.0161(9) Uani 1 1 d . . . . .
H64 H -0.002517 0.911833 0.295353 0.019 Uiso 1 1 calc R . . . .
C83 C 0.0220(2) 0.6021(2) 0.4962(2) 0.0180(9) Uani 1 1 d . . . . .
H83 H 0.014376 0.565963 0.461999 0.022 Uiso 1 1 calc R . . . .
C35 C 0.1770(2) 0.3624(2) 0.6921(2) 0.0180(9) Uani 1 1 d . . . . .
H35 H 0.178388 0.312443 0.692703 0.022 Uiso 1 1 calc R . . . .
C76 C -0.0501(2) 0.7998(2) 0.4301(2) 0.0151(9) Uani 1 1 d . . . . .
H76 H -0.046056 0.750072 0.434662 0.018 Uiso 1 1 calc R . . . .
C36 C 0.3342(2) 0.4052(2) 0.8521(2) 0.0169(9) Uani 1 1 d . . . . .
C48 C 0.3010(2) 0.7794(3) 0.4981(2) 0.0231(10) Uani 1 1 d . . . . .
C84 C 0.0096(2) 0.5907(2) 0.5569(2) 0.0196(10) Uani 1 1 d . . . . .
H84 H -0.009321 0.547840 0.563104 0.023 Uiso 1 1 calc R . . . .
C74 C 0.09907(19) 0.9807(2) 0.3295(2) 0.0156(9) Uani 1 1 d . . . . .
H74 H 0.083102 0.957791 0.285436 0.019 Uiso 1 1 calc R . . . .
C47 C 0.2758(2) 0.2137(2) 0.7447(2) 0.0228(10) Uani 1 1 d . . . . .
H47 H 0.286343 0.220886 0.703817 0.027 Uiso 1 1 calc R . . . .
C30 C 0.2309(2) 0.4013(2) 0.7249(2) 0.0176(9) Uani 1 1 d . . . . .
C90 C 0.1307(2) 0.9330(2) 0.7166(2) 0.0196(10) Uani 1 1 d . . . . .
H90 H 0.141731 0.957345 0.759988 0.024 Uiso 1 1 calc R . . . .
C61 C 0.2090(2) 0.7646(2) 0.2652(2) 0.0217(10) Uani 1 1 d . . . . .
H61 H 0.204143 0.727901 0.232062 0.026 Uiso 1 1 calc R . . . .
C1 C 0.3547(2) 0.3510(2) 0.7218(2) 0.0179(9) Uani 1 1 d . . . . .
C2A C 0.2459(2) 0.7406(2) 0.4750(2) 0.0174(9) Uani 1 1 d . . . . .
C71 C 0.1481(2) 1.0480(2) 0.4584(2) 0.0199(10) Uani 1 1 d . . . . .
H71 H 0.165532 1.071040 0.502172 0.024 Uiso 1 1 calc R . . . .
C78 C -0.1145(2) 0.9018(2) 0.3873(2) 0.0191(10) Uani 1 1 d . . . . .
H78 H -0.153887 0.921995 0.362707 0.023 Uiso 1 1 calc R . . . .
C68 C 0.03059(19) 0.7439(2) 0.3161(2) 0.0144(9) Uani 1 1 d . . . . .
H68 H 0.062599 0.712446 0.341456 0.017 Uiso 1 1 calc R . . . .
C32 C 0.1726(2) 0.5085(2) 0.6906(2) 0.0220(10) Uani 1 1 d . . . . .
H32 H 0.170749 0.558517 0.689744 0.026 Uiso 1 1 calc R . . . .
C34 C 0.1215(2) 0.3969(3) 0.6590(2) 0.0223(10) Uani 1 1 d . . . . .
H34 H 0.084723 0.370566 0.636745 0.027 Uiso 1 1 calc R . . . .
C12 C 0.3855(2) 0.3778(2) 0.5908(2) 0.0206(10) Uani 1 1 d . . . . .
C24 C 0.3467(2) 0.4921(2) 0.6553(2) 0.0222(10) Uani 1 1 d . . . . .
C65 C -0.0631(2) 0.8353(3) 0.2424(2) 0.0222(10) Uani 1 1 d . . . . .
H65 H -0.095492 0.866277 0.216988 0.027 Uiso 1 1 calc R . . . .
C72 C 0.1301(2) 1.0867(2) 0.3972(2) 0.0213(10) Uani 1 1 d . . . . .
H72 H 0.134096 1.136545 0.399092 0.026 Uiso 1 1 calc R . . . .
C73 C 0.1062(2) 1.0530(2) 0.3327(2) 0.0202(10) Uani 1 1 d . . . . .
H73 H 0.094638 1.079789 0.290829 0.024 Uiso 1 1 calc R . . . .
C59 C 0.2684(2) 0.8617(2) 0.3306(2) 0.0205(10) Uani 1 1 d . . . . .
H59 H 0.304057 0.891222 0.342324 0.025 Uiso 1 1 calc R . . . .
C67 C -0.0244(2) 0.7176(2) 0.2699(2) 0.0202(10) Uani 1 1 d . . . . .
H67 H -0.030170 0.668251 0.263647 0.024 Uiso 1 1 calc R . . . .
C42 C 0.2801(2) 0.2695(2) 0.7909(2) 0.0195(10) Uani 1 1 d . . . . .
C7 C 0.5233(2) 0.3279(3) 0.7425(2) 0.0252(11) Uani 1 1 d . . . . .
C2 C 0.4665(2) 0.2907(3) 0.7179(2) 0.0253(11) Uani 1 1 d . . . . .
C52 C 0.2433(2) 0.6765(2) 0.4391(2) 0.0235(11) Uani 1 1 d . . . . .
C60 C 0.2604(2) 0.8080(2) 0.2820(2) 0.0237(10) Uani 1 1 d . . . . .
H60 H 0.290739 0.801051 0.260113 0.028 Uiso 1 1 calc R . . . .
C46 C 0.2563(2) 0.1483(2) 0.7581(3) 0.0282(11) Uani 1 1 d . . . . .
H46 H 0.253914 0.110576 0.726642 0.034 Uiso 1 1 calc R . . . .
C66 C -0.0707(2) 0.7632(3) 0.2331(2) 0.0234(10) Uani 1 1 d . . . . .
H66 H -0.108325 0.745073 0.200929 0.028 Uiso 1 1 calc R . . . .
C41 C 0.2934(2) 0.4269(2) 0.8865(2) 0.0229(10) Uani 1 1 d . . . . .
H41 H 0.249999 0.419073 0.865268 0.027 Uiso 1 1 calc R . . . .
C37 C 0.3970(2) 0.4198(3) 0.8825(2) 0.0249(11) Uani 1 1 d . . . . .
H37 H 0.425285 0.406542 0.859531 0.030 Uiso 1 1 calc R . . . .
C17 C 0.4421(2) 0.4127(2) 0.6060(2) 0.0231(10) Uani 1 1 d . . . . .
H17 H 0.455080 0.444764 0.644090 0.028 Uiso 1 1 calc R . . . .
C33 C 0.1193(2) 0.4693(3) 0.6580(2) 0.0246(11) Uani 1 1 d . . . . .
H33 H 0.081084 0.492687 0.634804 0.030 Uiso 1 1 calc R . . . .
C25 C 0.3701(2) 0.5200(2) 0.7224(2) 0.0226(10) Uani 1 1 d . . . . .
H25 H 0.379054 0.489577 0.761697 0.027 Uiso 1 1 calc R . . . .
C77 C -0.1078(2) 0.8294(2) 0.3933(2) 0.0183(9) Uani 1 1 d . . . . .
H77 H -0.142621 0.799831 0.372315 0.022 Uiso 1 1 calc R . . . .
C43 C 0.2635(2) 0.2582(3) 0.8501(2) 0.0249(11) Uani 1 1 d . . . . .
H43 H 0.266094 0.295701 0.881937 0.030 Uiso 1 1 calc R . . . .
B1A B 0.1903(2) 0.7615(2) 0.5001(2) 0.0139(10) Uani 1 1 d . . . . .
C29 C 0.3366(2) 0.5375(3) 0.5977(3) 0.0295(12) Uani 1 1 d . . . . .
H29 H 0.322681 0.519083 0.551538 0.035 Uiso 1 1 calc R . . . .
C56 C 0.3055(2) 0.8469(3) 0.5390(3) 0.0306(12) Uani 1 1 d . . . . .
H56A H 0.264102 0.859756 0.539599 0.046 Uiso 1 1 calc GR . . . .
H56B H 0.321461 0.884594 0.516827 0.046 Uiso 1 1 calc GR . . . .
H56C H 0.333724 0.839936 0.587016 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.4594(2) 0.2330(3) 0.6717(2) 0.0273(11) Uani 1 1 d . . . . .
C18 C 0.2576(2) 0.3794(3) 0.5839(2) 0.0256(11) Uani 1 1 d . . . . .
C53 C 0.1854(2) 0.6327(3) 0.4172(3) 0.0302(12) Uani 1 1 d . . . . .
H53A H 0.155505 0.652399 0.437351 0.045 Uiso 1 1 calc GR . . . .
H53B H 0.195674 0.584297 0.433984 0.045 Uiso 1 1 calc GR . . . .
H53C H 0.166987 0.632597 0.366113 0.045 Uiso 1 1 calc GR . . . .
C51 C 0.2955(2) 0.6530(3) 0.4238(2) 0.0296(12) Uani 1 1 d . . . . .
C6 C 0.5723(2) 0.3087(3) 0.7194(3) 0.0291(11) Uani 1 1 d . . . . .
C13 C 0.3664(2) 0.3323(3) 0.5345(2) 0.0292(11) Uani 1 1 d . . . . .
H13 H 0.327454 0.309007 0.523489 0.035 Uiso 1 1 calc R . . . .
C28 C 0.3471(2) 0.6095(3) 0.6087(3) 0.0314(12) Uani 1 1 d . . . . .
H28 H 0.339191 0.640260 0.569768 0.038 Uiso 1 1 calc R . . . .
C45 C 0.2403(2) 0.1373(3) 0.8167(3) 0.0310(12) Uani 1 1 d . . . . .
H45 H 0.227138 0.091965 0.825754 0.037 Uiso 1 1 calc R . . . .
C15 C 0.4603(2) 0.3546(3) 0.5102(3) 0.0343(13) Uani 1 1 d . . . . .
H15 H 0.486046 0.346168 0.482796 0.041 Uiso 1 1 calc R . . . .
C19 C 0.2163(2) 0.4319(3) 0.5474(3) 0.0348(13) Uani 1 1 d . . . . .
H19 H 0.226639 0.480280 0.556216 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4036(2) 0.3201(3) 0.4938(3) 0.0348(13) Uani 1 1 d . . . . .
H14 H 0.390321 0.288554 0.455231 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4798(2) 0.4008(3) 0.5656(3) 0.0289(11) Uani 1 1 d . . . . .
H16 H 0.518563 0.424356 0.576212 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3159(3) 0.4596(3) 0.9513(2) 0.0303(12) Uani 1 1 d . . . . .
H40 H 0.287976 0.472707 0.974872 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3689(2) 0.6363(3) 0.6755(3) 0.0295(11) Uani 1 1 d . . . . .
H27 H 0.375987 0.685414 0.682523 0.035 Uiso 1 1 calc R . . . .
C26 C 0.3807(2) 0.5917(2) 0.7326(3) 0.0255(11) Uani 1 1 d . . . . .
H26 H 0.395940 0.610362 0.778666 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3998(2) 0.1920(3) 0.6444(3) 0.0334(12) Uani 1 1 d . . . . .
H11A H 0.407741 0.142549 0.658237 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.383337 0.195295 0.593219 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.369366 0.211478 0.663795 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.5299(2) 0.3897(3) 0.7917(3) 0.0309(12) Uani 1 1 d . . . . .
H8A H 0.489998 0.414383 0.779959 0.046 Uiso 1 1 calc GR . . . .
H8B H 0.561638 0.422066 0.786864 0.046 Uiso 1 1 calc GR . . . .
H8C H 0.542378 0.372559 0.839950 0.046 Uiso 1 1 calc GR . . . .
C44 C 0.2432(2) 0.1924(3) 0.8628(3) 0.0298(11) Uani 1 1 d . . . . .
H44 H 0.231363 0.184928 0.902792 0.036 Uiso 1 1 calc R . . . .
C5 C 0.5638(2) 0.2519(3) 0.6732(3) 0.0316(12) Uani 1 1 d . . . . .
H5 H 0.596997 0.238887 0.657489 0.038 Uiso 1 1 calc R . . . .
C23 C 0.2404(2) 0.3090(3) 0.5713(2) 0.0310(12) Uani 1 1 d . . . . .
H23 H 0.267677 0.273181 0.596858 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5085(2) 0.2135(3) 0.6494(3) 0.0297(11) Uani 1 1 d . . . . .
C38 C 0.4184(3) 0.4539(3) 0.9467(3) 0.0361(13) Uani 1 1 d . . . . .
H38 H 0.461502 0.464295 0.967224 0.043 Uiso 1 1 calc R . . . .
C39 C 0.3781(3) 0.4729(3) 0.9812(3) 0.0360(13) Uani 1 1 d . . . . .
H39 H 0.393608 0.495223 1.025626 0.043 Uiso 1 1 calc R . . . .
C50 C 0.3489(2) 0.6921(3) 0.4467(3) 0.0336(13) Uani 1 1 d . . . . .
H50 H 0.384197 0.675767 0.436527 0.040 Uiso 1 1 calc R . . . .
B1 B 0.4126(3) 0.3072(3) 0.7474(3) 0.0214(11) Uani 1 1 d . . . . .
C49 C 0.3542(2) 0.7543(3) 0.4841(3) 0.0337(13) Uani 1 1 d . . . . .
C9 C 0.6337(2) 0.3483(3) 0.7432(3) 0.0387(13) Uani 1 1 d . . . . .
H9A H 0.626005 0.398471 0.732363 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.660861 0.329694 0.718919 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.653885 0.342368 0.793798 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.1833(3) 0.2906(3) 0.5214(3) 0.0408(14) Uani 1 1 d . . . . .
H22 H 0.172261 0.242414 0.512957 0.049 Uiso 1 1 calc R . . . .
C20 C 0.1586(2) 0.4118(4) 0.4971(3) 0.0456(16) Uani 1 1 d . . . . .
H20 H 0.130300 0.446869 0.471756 0.055 Uiso 1 1 calc R . . . .
C10 C 0.5024(3) 0.1524(3) 0.6003(3) 0.0434(14) Uani 1 1 d . . . . .
H10A H 0.488043 0.110790 0.619013 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.542871 0.142561 0.595565 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.472166 0.164157 0.554377 0.065 Uiso 1 1 calc GR . . . .
C1S C 0.5960(3) 0.5725(3) 0.7191(3) 0.0400(13) Uani 1 1 d . . . . .
H1SA H 0.613916 0.620371 0.729987 0.048 Uiso 1 1 calc R . . . .
H1SB H 0.619613 0.540814 0.757587 0.048 Uiso 1 1 calc R . . . .
C54 C 0.2932(3) 0.5849(3) 0.3846(3) 0.0458(15) Uani 1 1 d . . . . .
H54A H 0.282821 0.546044 0.410413 0.069 Uiso 1 1 calc GR . . . .
H54B H 0.333930 0.576070 0.379875 0.069 Uiso 1 1 calc GR . . . .
H54C H 0.261503 0.588357 0.338031 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.1435(3) 0.3416(4) 0.4849(3) 0.0476(17) Uani 1 1 d . . . . .
H21 H 0.104977 0.328625 0.450765 0.057 Uiso 1 1 calc R . . . .
C55 C 0.4144(3) 0.7934(4) 0.5119(3) 0.0501(16) Uani 1 1 d . . . . .
H55A H 0.408513 0.841842 0.494182 0.075 Uiso 1 1 calc GR . . . .
H55B H 0.445840 0.769993 0.496747 0.075 Uiso 1 1 calc GR . . . .
H55C H 0.428166 0.794124 0.563157 0.075 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C87 P2A C75 103.92(18) . . ?
C81 P2A C87 107.56(18) . . ?
C81 P2A C75 103.87(18) . . ?
C1A P2A C87 114.67(19) . . ?
C1A P2A C81 112.07(18) . . ?
C1A P2A C75 113.85(18) . . ?
C63 P1A C57 106.78(18) . . ?
C1A P1A C57 112.30(19) . . ?
C1A P1A C63 111.64(18) . . ?
C1A P1A C69 113.83(18) . . ?
C69 P1A C57 101.71(18) . . ?
C69 P1A C63 109.95(19) . . ?
C36 P2 C42 107.9(2) . . ?
C30 P2 C36 103.5(2) . . ?
C30 P2 C42 104.8(2) . . ?
C1 P2 C36 114.4(2) . . ?
C1 P2 C30 113.7(2) . . ?
C1 P2 C42 111.8(2) . . ?
C1 P1 C12 114.3(2) . . ?
C1 P1 C24 112.6(2) . . ?
C1 P1 C18 111.8(2) . . ?
C12 P1 C18 104.6(2) . . ?
C24 P1 C12 102.8(2) . . ?
C24 P1 C18 110.2(2) . . ?
C92 C87 P2A 123.2(3) . . ?
C92 C87 C88 119.3(4) . . ?
C88 C87 P2A 117.5(3) . . ?
C82 C81 P2A 117.9(3) . . ?
C82 C81 C86 119.5(4) . . ?
C86 C81 P2A 122.2(3) . . ?
C80 C75 P2A 119.7(3) . . ?
C80 C75 C76 118.6(4) . . ?
C76 C75 P2A 121.5(3) . . ?
C75 C80 H80 119.6 . . ?
C79 C80 C75 120.8(4) . . ?
C79 C80 H80 119.6 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0(4) . . ?
C83 C82 H82 120.0 . . ?
C81 C86 H86 120.1 . . ?
C85 C86 C81 119.8(4) . . ?
C85 C86 H86 120.1 . . ?
C62 C57 P1A 122.0(3) . . ?
C58 C57 P1A 118.6(3) . . ?
C58 C57 C62 119.3(4) . . ?
C87 C92 H92 119.9 . . ?
C87 C92 C91 120.2(4) . . ?
C91 C92 H92 119.9 . . ?
C64 C63 P1A 123.9(3) . . ?
C64 C63 C68 119.2(4) . . ?
C68 C63 P1A 116.9(3) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C71 C70 C69 120.5(4) . . ?
C57 C62 H62 120.1 . . ?
C61 C62 C57 119.7(4) . . ?
C61 C62 H62 120.1 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 C92 120.0(4) . . ?
C90 C91 H91 120.0 . . ?
P1A C1A P2A 118.9(2) . . ?
B1A C1A P2A 118.8(3) . . ?
B1A C1A P1A 122.1(3) . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(4) . . ?
C59 C58 H58 119.4 . . ?
C86 C85 H85 120.0 . . ?
C86 C85 C84 120.1(4) . . ?
C84 C85 H85 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 C87 120.0(4) . . ?
C89 C88 H88 120.0 . . ?
C80 C79 H79 119.8 . . ?
C80 C79 C78 120.4(4) . . ?
C78 C79 H79 119.8 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(4) . . ?
C70 C69 P1A 121.2(3) . . ?
C70 C69 C74 119.2(4) . . ?
C74 C69 P1A 119.0(3) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 C88 120.0(4) . . ?
C90 C89 H89 120.0 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(4) . . ?
C65 C64 H64 120.1 . . ?
C82 C83 H83 120.1 . . ?
C84 C83 C82 119.8(4) . . ?
C84 C83 H83 120.1 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C30 119.8(4) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 C75 120.3(4) . . ?
C77 C76 H76 119.8 . . ?
C41 C36 P2 119.1(3) . . ?
C37 C36 P2 122.2(3) . . ?
C37 C36 C41 118.7(4) . . ?
C2A C48 C56 121.1(4) . . ?
C2A C48 C49 119.4(5) . . ?
C49 C48 C56 119.5(4) . . ?
C85 C84 H84 119.7 . . ?
C83 C84 C85 120.5(4) . . ?
C83 C84 H84 119.7 . . ?
C69 C74 H74 120.1 . . ?
C73 C74 C69 119.7(4) . . ?
C73 C74 H74 120.1 . . ?
C42 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C42 120.3(4) . . ?
C31 C30 P2 120.6(3) . . ?
C35 C30 P2 120.1(3) . . ?
C35 C30 C31 119.3(4) . . ?
C91 C90 C89 120.3(4) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C62 C61 H61 119.9 . . ?
C60 C61 C62 120.2(4) . . ?
C60 C61 H61 119.9 . . ?
P2 C1 P1 118.8(3) . . ?
B1 C1 P2 120.7(3) . . ?
B1 C1 P1 120.5(3) . . ?
C48 C2A C52 120.3(4) . . ?
C48 C2A B1A 119.5(4) . . ?
C52 C2A B1A 119.3(4) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.1(4) . . ?
C72 C71 H71 120.0 . . ?
C79 C78 H78 120.3 . . ?
C77 C78 C79 119.5(4) . . ?
C77 C78 H78 120.3 . . ?
C63 C68 H68 119.7 . . ?
C67 C68 C63 120.5(4) . . ?
C67 C68 H68 119.7 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C33 C34 H34 119.9 . . ?
C17 C12 P1 118.7(3) . . ?
C13 C12 P1 121.8(4) . . ?
C13 C12 C17 119.4(4) . . ?
C25 C24 P1 120.7(3) . . ?
C25 C24 C29 118.8(4) . . ?
C29 C24 P1 120.2(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.1(4) . . ?
C66 C65 H65 120.0 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.2(4) . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 120.3(4) . . ?
C74 C73 H73 119.8 . . ?
C72 C73 H73 119.8 . . ?
C58 C59 H59 120.6 . . ?
C60 C59 C58 118.8(4) . . ?
C60 C59 H59 120.6 . . ?
C68 C67 H67 120.1 . . ?
C66 C67 C68 119.8(4) . . ?
C66 C67 H67 120.1 . . ?
C47 C42 P2 119.6(3) . . ?
C43 C42 P2 121.3(4) . . ?
C43 C42 C47 119.0(4) . . ?
C2 C7 C8 119.8(4) . . ?
C6 C7 C2 119.6(5) . . ?
C6 C7 C8 120.6(4) . . ?
C7 C2 C3 120.5(4) . . ?
C7 C2 B1 120.5(4) . . ?
C3 C2 B1 118.6(4) . . ?
C2A C52 C53 120.7(4) . . ?
C51 C52 C2A 120.0(5) . . ?
C51 C52 C53 119.3(4) . . ?
C61 C60 C59 120.7(4) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C47 C46 H46 119.8 . . ?
C45 C46 C47 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.6(4) . . ?
C67 C66 H66 119.7 . . ?
C36 C41 H41 119.6 . . ?
C40 C41 C36 120.7(5) . . ?
C40 C41 H41 119.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(4) . . ?
C38 C37 H37 120.1 . . ?
C12 C17 H17 119.9 . . ?
C12 C17 C16 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C76 C77 H77 119.8 . . ?
C78 C77 C76 120.4(4) . . ?
C78 C77 H77 119.8 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.9 . . ?
C1A B1A Br1A 118.2(3) . . ?
C1A B1A C2A 134.1(4) . . ?
C2A B1A Br1A 107.7(3) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.9(5) . . ?
C28 C29 H29 120.1 . . ?
C48 C56 H56A 109.5 . . ?
C48 C56 H56B 109.5 . . ?
C48 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C2 C3 C11 122.1(4) . . ?
C4 C3 C2 119.8(5) . . ?
C4 C3 C11 118.1(4) . . ?
C19 C18 P1 122.9(4) . . ?
C23 C18 P1 117.7(4) . . ?
C23 C18 C19 119.2(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C51 C54 120.6(5) . . ?
C50 C51 C52 118.6(5) . . ?
C50 C51 C54 120.8(4) . . ?
C7 C6 C9 121.4(5) . . ?
C5 C6 C7 118.6(5) . . ?
C5 C6 C9 120.0(4) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C46 C45 H45 119.9 . . ?
C46 C45 C44 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C16 C15 C14 121.0(4) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.9(6) . . ?
C20 C19 H19 120.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.1(5) . . ?
C15 C14 H14 120.5 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 C17 119.4(5) . . ?
C15 C16 H16 120.3 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 119.9(5) . . ?
C39 C40 H40 120.0 . . ?
C28 C27 H27 119.9 . . ?
C28 C27 C26 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C6 C5 H5 118.7 . . ?
C4 C5 C6 122.7(4) . . ?
C4 C5 H5 118.7 . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C3 C4 C5 118.8(5) . . ?
C3 C4 C10 121.0(5) . . ?
C5 C4 C10 120.2(4) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 H38 119.5 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C51 C50 H50 118.3 . . ?
C51 C50 C49 123.5(4) . . ?
C49 C50 H50 118.3 . . ?
C1 B1 Br1 118.1(3) . . ?
C1 B1 C2 133.7(4) . . ?
C2 B1 Br1 108.2(3) . . ?
C48 C49 C55 119.7(5) . . ?
C50 C49 C48 118.2(5) . . ?
C50 C49 C55 122.0(5) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(6) . . ?
C21 C22 H22 119.9 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
Cl1S C1S Cl2S 111.5(3) . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
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 B1A 1.985(4) . ?
Br1 B1 1.990(5) . ?
P2A C87 1.808(4) . ?
P2A C81 1.805(4) . ?
P2A C75 1.816(4) . ?
P2A C1A 1.772(4) . ?
P1A C57 1.814(4) . ?
P1A C63 1.812(4) . ?
P1A C1A 1.765(4) . ?
P1A C69 1.811(4) . ?
P2 C36 1.818(4) . ?
P2 C30 1.811(4) . ?
P2 C1 1.775(4) . ?
P2 C42 1.826(5) . ?
P1 C1 1.775(4) . ?
P1 C12 1.815(4) . ?
P1 C24 1.804(5) . ?
P1 C18 1.818(5) . ?
Cl2S C1S 1.769(5) . ?
Cl1S C1S 1.748(6) . ?
C87 C92 1.386(6) . ?
C87 C88 1.407(6) . ?
C81 C82 1.390(6) . ?
C81 C86 1.396(6) . ?
C75 C80 1.396(6) . ?
C75 C76 1.397(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.379(6) . ?
C82 H82 0.9500 . ?
C82 C83 1.397(6) . ?
C86 H86 0.9500 . ?
C86 C85 1.385(6) . ?
C57 C62 1.394(6) . ?
C57 C58 1.386(6) . ?
C92 H92 0.9500 . ?
C92 C91 1.394(6) . ?
C63 C64 1.390(6) . ?
C63 C68 1.404(6) . ?
C70 H70 0.9500 . ?
C70 C69 1.391(6) . ?
C70 C71 1.388(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.391(6) . ?
C91 H91 0.9500 . ?
C91 C90 1.384(6) . ?
C1A B1A 1.504(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(6) . ?
C85 H85 0.9500 . ?
C85 C84 1.387(6) . ?
C88 H88 0.9500 . ?
C88 C89 1.387(6) . ?
C79 H79 0.9500 . ?
C79 C78 1.390(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.399(6) . ?
C31 C32 1.372(6) . ?
C69 C74 1.415(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.385(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.395(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.371(6) . ?
C35 H35 0.9500 . ?
C35 C30 1.397(6) . ?
C35 C34 1.382(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.393(6) . ?
C36 C41 1.402(6) . ?
C36 C37 1.383(6) . ?
C48 C2A 1.397(6) . ?
C48 C56 1.511(7) . ?
C48 C49 1.418(7) . ?
C84 H84 0.9500 . ?
C74 H74 0.9500 . ?
C74 C73 1.381(6) . ?
C47 H47 0.9500 . ?
C47 C42 1.398(6) . ?
C47 C46 1.376(7) . ?
C90 H90 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.381(7) . ?
C1 B1 1.500(7) . ?
C2A C52 1.410(6) . ?
C2A B1A 1.572(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.382(6) . ?
C78 H78 0.9500 . ?
C78 C77 1.384(6) . ?
C68 H68 0.9500 . ?
C68 C67 1.382(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.388(7) . ?
C34 H34 0.9500 . ?
C34 C33 1.376(7) . ?
C12 C17 1.391(6) . ?
C12 C13 1.382(7) . ?
C24 C25 1.390(6) . ?
C24 C29 1.408(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.393(6) . ?
C73 H73 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.386(6) . ?
C67 H67 0.9500 . ?
C67 C66 1.376(7) . ?
C42 C43 1.394(6) . ?
C7 C2 1.411(7) . ?
C7 C6 1.401(7) . ?
C7 C8 1.516(7) . ?
C2 C3 1.416(7) . ?
C2 B1 1.572(7) . ?
C52 C53 1.498(7) . ?
C52 C51 1.401(6) . ?
C60 H60 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.375(7) . ?
C66 H66 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.387(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.394(6) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.387(7) . ?
C77 H77 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.393(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C3 C11 1.503(7) . ?
C3 C4 1.391(7) . ?
C18 C19 1.401(7) . ?
C18 C23 1.392(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C51 C50 1.367(8) . ?
C51 C54 1.511(7) . ?
C6 C5 1.400(7) . ?
C6 C9 1.519(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.375(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.387(7) . ?
C15 C16 1.378(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.419(8) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.368(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.386(7) . ?
C26 H26 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C44 H44 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.395(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.398(7) . ?
C4 C10 1.506(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(7) . ?
C39 H39 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.388(8) . ?
C49 C55 1.495(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.363(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C21 H21 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
