#------------------------------------------------------------------------------
#$Date: 2021-12-11 01:56:05 +0200 (Sat, 11 Dec 2021) $
#$Revision: 271336 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/90/7709064.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_7709064
loop_
_publ_author_name
'Bouammali, Amal'
'Coffinet, Anaïs'
'Vendier, Laure'
'Simonneau, Antoine'
_publ_section_title
;
 Dinitrogen-derived (diarylboryl)diazenido Complexes with Differing
 Coordination to the Thallium Cation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03905A
_journal_year                    2022
_chemical_formula_moiety         'C32 H12 B F24, C20 H48 Cl2 P4 W'
_chemical_formula_sum            'C52 H60 B Cl2 F24 P4 W'
_chemical_formula_weight         1530.43
_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-2018/3
_audit_update_record
;
2021-10-07 deposited with the CCDC.	2021-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                108.898(4)
_cell_angle_beta                 94.296(5)
_cell_angle_gamma                94.608(5)
_cell_formula_units_Z            2
_cell_length_a                   12.84720(10)
_cell_length_b                   14.44610(10)
_cell_length_c                   19.37100(10)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      2.54
_cell_measurement_wavelength     0.71073
_cell_volume                     3370.85(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66473
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.117
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.991
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             1622
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         11372
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0654P)²+12.3648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9236
_reflns_number_total             11372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03905a2.cif
_cod_data_source_block           AC251
_cod_original_cell_volume        3370.84(9)
_cod_database_code               7709064
_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.
;
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
C1 C 0.3341(4) 0.5520(3) 0.7469(3) 0.0160(10) Uani 1 1 d . . . . .
C2 C 0.4634(4) 0.3080(4) 0.8157(3) 0.0209(11) Uani 1 1 d . . . . .
C3 C 0.4884(4) 0.4749(4) 0.8085(3) 0.0176(10) Uani 1 1 d . . . . .
C5 C 0.5032(3) 0.6675(4) 0.8103(3) 0.0171(10) Uani 1 1 d . . . . .
C9 C 0.2946(4) 0.5871(3) 0.6912(3) 0.0168(10) Uani 1 1 d . . . . .
H9 H 0.341600 0.603005 0.660061 0.020 Uiso 1 1 calc R U . . .
C11 C 0.5215(4) 0.5125(3) 0.6896(3) 0.0163(10) Uani 1 1 d . . . . .
C12 C 0.5352(4) 0.7335(4) 0.7745(3) 0.0191(10) Uani 1 1 d . . . . .
H12 H 0.536451 0.709222 0.722742 0.023 Uiso 1 1 calc R U . . .
C13 C 0.1893(4) 0.5990(4) 0.6806(3) 0.0181(10) Uani 1 1 d . . . . .
C14 C 0.5649(4) 0.8721(4) 0.8875(3) 0.0239(11) Uani 1 1 d . . . . .
H14 H 0.587441 0.939635 0.913363 0.029 Uiso 1 1 calc R U . . .
C15 C 0.2079(5) 0.9586(4) 0.6265(3) 0.0315(13) Uani 1 1 d . . . . .
H15A H 0.210019 1.028396 0.657629 0.038 Uiso 1 1 calc R U . . .
H15B H 0.149416 0.921357 0.640092 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5711(4) 0.4940(4) 0.8643(3) 0.0232(11) Uani 1 1 d . . . . .
H16 H 0.609741 0.557509 0.881617 0.028 Uiso 1 1 calc R U . . .
C17 C 0.1546(4) 0.5429(4) 0.7808(3) 0.0192(10) Uani 1 1 d . . . . .
C18 C 0.5002(4) 0.7087(4) 0.8862(3) 0.0204(11) Uani 1 1 d . . . . .
H18 H 0.476713 0.667657 0.912863 0.025 Uiso 1 1 calc R U . . .
C19 C 0.6854(4) 0.5044(4) 0.6320(3) 0.0267(12) Uani 1 1 d . . . . .
C20 C 0.4773(5) 0.3310(5) 0.4933(3) 0.0350(14) Uani 1 1 d . . . . .
C21 C 1.1509(5) 1.0253(4) 0.8571(3) 0.0304(13) Uani 1 1 d . . . . .
H21A H 1.223235 1.046726 0.881927 0.036 Uiso 1 1 calc R U . . .
H21B H 1.155371 0.999781 0.803555 0.036 Uiso 1 1 calc R U . . .
C22 C 1.2770(5) 0.8382(5) 0.8385(3) 0.0380(15) Uani 1 1 d . . . . .
H22A H 1.236377 0.804658 0.790752 0.057 Uiso 1 1 calc R U . . .
H22B H 1.329406 0.796530 0.847529 0.057 Uiso 1 1 calc R U . . .
H22C H 1.312608 0.900843 0.838667 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5254(4) 0.8482(4) 1.0054(3) 0.0312(13) Uani 1 1 d . . . . .
C24 C -0.1049(6) 0.7484(4) 0.4864(4) 0.0493(18) Uani 1 1 d . . . . .
H24A H -0.072076 0.766879 0.537601 0.059 Uiso 1 1 calc R U . . .
H24B H -0.176106 0.770044 0.488434 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9472(5) 0.8814(6) 0.7580(4) 0.0534(19) Uani 1 1 d . . . . .
H27A H 0.895882 0.917377 0.788145 0.080 Uiso 1 1 calc R U . . .
H27B H 0.910203 0.828050 0.715987 0.080 Uiso 1 1 calc R U . . .
H27C H 0.990211 0.926550 0.740449 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6876(5) 0.4508(5) 0.9566(4) 0.0488(19) Uani 1 1 d . . . . .
C29 C -0.1164(7) 0.6371(5) 0.4534(5) 0.059(2) Uani 1 1 d . . . . .
H29A H -0.152897 0.616900 0.403673 0.089 Uiso 1 1 calc R U . . .
H29B H -0.156973 0.608450 0.483806 0.089 Uiso 1 1 calc R U . . .
H29C H -0.046647 0.613943 0.451256 0.089 Uiso 1 1 calc R U . . .
C34A C -0.1241(10) 0.7624(9) 0.3448(6) 0.0384(16) Uani 0.59 1 d . . P A 1
H34A H -0.130962 0.689631 0.329238 0.046 Uiso 0.59 1 calc R U P A 1
H34B H -0.194708 0.783333 0.353970 0.046 Uiso 0.59 1 calc R U P A 1
C35A C -0.0885(9) 0.7932(8) 0.2835(6) 0.0384(16) Uani 0.59 1 d . . P A 1
H35A H -0.103975 0.860745 0.290522 0.058 Uiso 0.59 1 calc R U P A 1
H35B H -0.125420 0.748981 0.236892 0.058 Uiso 0.59 1 calc R U P A 1
H35C H -0.012692 0.789998 0.282531 0.058 Uiso 0.59 1 calc R U P A 1
C34B C -0.0299(13) 0.7563(11) 0.3489(8) 0.0384(16) Uani 0.41 1 d . . P A 2
H34C H 0.026450 0.787341 0.328831 0.046 Uiso 0.41 1 calc R U P A 2
H34D H -0.018305 0.686614 0.340040 0.046 Uiso 0.41 1 calc R U P A 2
C35B C -0.1366(16) 0.7626(13) 0.3125(10) 0.0384(16) Uani 0.41 1 d . . P A 2
H35D H -0.191229 0.727010 0.329974 0.058 Uiso 0.41 1 calc R U P A 2
H35E H -0.138168 0.733016 0.259169 0.058 Uiso 0.41 1 calc R U P A 2
H35F H -0.149425 0.831751 0.324907 0.058 Uiso 0.41 1 calc R U P A 2
C38 C 0.1167(4) 0.5770(4) 0.7259(3) 0.0204(11) Uani 1 1 d . . . . .
H38 H 0.044530 0.585397 0.718840 0.024 Uiso 1 1 calc R U . . .
C39 C 0.4011(4) 0.2087(4) 0.7890(3) 0.0294(13) Uani 1 1 d . . . . .
C40 C 0.5312(4) 0.8096(4) 0.9239(3) 0.0224(11) Uani 1 1 d . . . . .
C41 C 0.9761(4) 1.2491(4) 0.9826(3) 0.0284(12) Uani 1 1 d . . . . .
H41A H 0.907978 1.218690 0.953479 0.034 Uiso 1 1 calc R U . . .
H41B H 0.962673 1.275138 1.034720 0.034 Uiso 1 1 calc R U . . .
C42 C 0.5651(4) 0.8333(4) 0.8118(3) 0.0223(11) Uani 1 1 d . . . . .
C43 C 0.5992(4) 0.4238(4) 0.8954(3) 0.0303(13) Uani 1 1 d . . . . .
C44 C 0.0784(4) 0.5164(4) 0.8285(3) 0.0271(12) Uani 1 1 d . . . . .
C45 C 0.4358(4) 0.3798(4) 0.7855(3) 0.0182(10) Uani 1 1 d . . . . .
H45 H 0.378841 0.363164 0.747907 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2609(4) 0.5306(4) 0.7913(3) 0.0193(10) Uani 1 1 d . . . . .
H46 H 0.284117 0.506952 0.829548 0.023 Uiso 1 1 calc R U . . .
C47 C 0.5458(4) 0.3290(4) 0.8704(3) 0.0256(12) Uani 1 1 d . . . . .
H47 H 0.565656 0.280283 0.890522 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6292(4) 0.5407(4) 0.6918(3) 0.0206(11) Uani 1 1 d . . . . .
H48 H 0.664952 0.586397 0.735839 0.025 Uiso 1 1 calc R U . . .
C111 C 1.1922(4) 1.2154(4) 1.0188(3) 0.0298(13) Uani 1 1 d . . . . .
H11A H 1.243550 1.166383 1.010993 0.036 Uiso 1 1 calc R U . . .
H11B H 1.215278 1.263879 0.995289 0.036 Uiso 1 1 calc R U . . .
C112 C 0.4732(4) 0.4432(4) 0.6230(3) 0.0192(10) Uani 1 1 d . . . . .
H112 H 0.400706 0.420837 0.619103 0.023 Uiso 1 1 calc R U . . .
C114 C 0.1504(4) 0.6400(4) 0.6228(3) 0.0227(11) Uani 1 1 d . . . . .
C115 C 0.5293(4) 0.4067(4) 0.5628(3) 0.0238(11) Uani 1 1 d . . . . .
C116 C 0.6366(4) 0.4372(4) 0.5668(3) 0.0283(12) Uani 1 1 d . . . . .
H116 H 0.674950 0.412299 0.525884 0.034 Uiso 1 1 calc R U . . .
C117 C 1.0160(5) 1.3363(4) 0.9588(4) 0.0371(14) Uani 1 1 d . . . . .
H11C H 1.082232 1.368766 0.988302 0.056 Uiso 1 1 calc R U . . .
H11D H 0.963712 1.383387 0.966060 0.056 Uiso 1 1 calc R U . . .
H11E H 1.027510 1.312093 0.906799 0.056 Uiso 1 1 calc R U . . .
C118 C 0.7994(5) 0.5390(5) 0.6378(3) 0.0377(15) Uani 1 1 d . . . . .
C119 C 0.5990(4) 0.8986(4) 0.7693(3) 0.0306(13) Uani 1 1 d . . . . .
C121 C 1.0163(5) 0.8392(5) 0.8032(3) 0.0347(14) Uani 1 1 d . . . . .
H12A H 1.066986 0.802874 0.771581 0.042 Uiso 1 1 calc R U . . .
H12B H 0.971958 0.790618 0.817473 0.042 Uiso 1 1 calc R U . . .
C122 C 1.1945(4) 1.2688(4) 1.1013(3) 0.0361(14) Uani 1 1 d . . . . .
H12C H 1.143902 1.317547 1.109857 0.054 Uiso 1 1 calc R U . . .
H12D H 1.265140 1.302003 1.121116 0.054 Uiso 1 1 calc R U . . .
H12E H 1.175876 1.220953 1.125713 0.054 Uiso 1 1 calc R U . . .
C123 C 1.0872(5) 1.1139(4) 0.8750(3) 0.0306(13) Uani 1 1 d . . . . .
H12F H 1.019280 1.096043 0.843662 0.037 Uiso 1 1 calc R U . . .
H12G H 1.126180 1.169187 0.864734 0.037 Uiso 1 1 calc R U . . .
C124 C 0.3105(5) 0.9210(5) 0.6461(4) 0.0488(18) Uani 1 1 d . . . . .
H12H H 0.312996 0.853774 0.613037 0.073 Uiso 1 1 calc R U . . .
H12I H 0.313713 0.921423 0.696880 0.073 Uiso 1 1 calc R U . . .
H12J H 0.370306 0.963916 0.640859 0.073 Uiso 1 1 calc R U . . .
C126 C 1.2034(5) 0.8576(5) 0.8987(3) 0.0364(14) Uani 1 1 d . . . . .
H12K H 1.245129 0.894927 0.946068 0.044 Uiso 1 1 calc R U . . .
H12L H 1.175226 0.793495 0.901952 0.044 Uiso 1 1 calc R U . . .
F1 F 0.5677(3) 0.7896(3) 1.03981(17) 0.0386(8) Uani 1 1 d . . . . .
F2 F 0.4262(3) 0.8534(3) 1.02283(19) 0.0485(10) Uani 1 1 d . . . . .
F3 F 0.3129(3) 0.2069(3) 0.8229(2) 0.0457(9) Uani 1 1 d . . . . .
F4 F 0.3691(3) 0.1786(3) 0.7165(2) 0.0491(10) Uani 1 1 d . . . . .
F5 F 0.5301(4) 0.8933(4) 0.7141(3) 0.0792(17) Uani 1 1 d . . . . .
F6 F -0.0009(3) 0.5718(4) 0.8389(2) 0.0618(12) Uani 1 1 d . . . . .
F7 F 0.5773(3) 0.9382(2) 1.03768(18) 0.0411(9) Uani 1 1 d . . . . .
F8 F 0.6876(3) 0.8777(4) 0.7408(3) 0.0712(15) Uani 1 1 d . . . . .
F9 F 0.4548(3) 0.1380(2) 0.8005(2) 0.0368(8) Uani 1 1 d . . . . .
F10 F 0.3756(3) 0.3214(5) 0.4879(3) 0.100(2) Uani 1 1 d . . . . .
F11 F 0.2129(4) 0.6341(5) 0.5725(2) 0.090(2) Uani 1 1 d . . . . .
F12 F 0.0369(5) 0.4255(3) 0.8021(3) 0.101(2) Uani 1 1 d . . . . .
F13 F 0.1214(3) 0.5307(5) 0.8960(2) 0.088(2) Uani 1 1 d . . . . .
F14 F 0.6186(5) 0.9940(3) 0.8106(3) 0.0798(16) Uani 1 1 d . . . . .
F15 F 0.7769(4) 0.4805(5) 0.9364(3) 0.0944(19) Uani 1 1 d . . . . .
F16 F 0.5022(4) 0.3501(4) 0.4333(2) 0.0788(16) Uani 1 1 d . . . . .
F17 F 0.1354(5) 0.7335(3) 0.6487(2) 0.0789(17) Uani 1 1 d . . . . .
F19A F 0.8542(8) 0.5048(10) 0.6893(7) 0.0624(12) Uani 0.39 1 d . . P B 1
F25A F 0.8435(10) 0.4984(13) 0.5764(8) 0.0624(12) Uani 0.39 1 d . . P B 1
F26A F 0.8312(8) 0.6257(10) 0.6745(8) 0.0624(12) Uani 0.39 1 d . . P B 1
F19B F 0.8461(5) 0.5758(7) 0.7071(5) 0.0624(12) Uani 0.61 1 d . . P B 2
F25B F 0.8566(6) 0.4777(8) 0.5975(5) 0.0624(12) Uani 0.61 1 d . . P B 2
F26B F 0.8125(5) 0.6258(6) 0.6210(5) 0.0624(12) Uani 0.61 1 d . . P B 2
F20 F 0.5102(5) 0.2436(3) 0.4828(3) 0.095(2) Uani 1 1 d . . . . .
F23 F 0.0599(4) 0.5957(4) 0.5872(3) 0.096(2) Uani 1 1 d . . . . .
P1 P 0.17638(12) 0.95113(14) 0.53167(9) 0.0376(4) Uani 1 1 d D . . . .
P2 P -0.02918(14) 0.81643(11) 0.43996(10) 0.0393(4) Uani 1 1 d . . . . .
P3 P 1.06368(10) 1.15228(10) 0.97293(8) 0.0223(3) Uani 1 1 d . . . . .
P4 P 1.09092(11) 0.92624(10) 0.88680(7) 0.0232(3) Uani 1 1 d . . . . .
W1 W 0.000000 1.000000 0.500000 0.01716(9) Uani 1 2 d S . P A .
W2 W 1.000000 1.000000 1.000000 0.01739(9) Uani 1 2 d S . P . .
Cl1 Cl -0.06225(11) 0.98662(10) 0.60684(7) 0.0304(3) Uani 1 1 d . . . . .
Cl2 Cl 1.15695(10) 1.00484(10) 1.07129(7) 0.0277(3) Uani 1 1 d . . . . .
B1 B 0.4614(4) 0.5514(4) 0.7641(3) 0.0163(11) Uani 1 1 d . . . . .
C30A C 0.1992(9) 0.8413(9) 0.4781(7) 0.0295(16) Uani 0.49 1 d D . P A 1
H30A H 0.208841 0.842379 0.428094 0.035 Uiso 0.49 1 calc R U P A 1
H30B H 0.263321 0.821048 0.498086 0.035 Uiso 0.49 1 calc R U P A 1
C33A C 0.1045(9) 0.7710(8) 0.4759(7) 0.0295(16) Uani 0.49 1 d D . P A 1
H33A H 0.098596 0.767362 0.525651 0.035 Uiso 0.49 1 calc R U P A 1
H33B H 0.113360 0.704407 0.442764 0.035 Uiso 0.49 1 calc R U P A 1
C33B C 0.0856(9) 0.7694(8) 0.4119(6) 0.0295(16) Uani 0.51 1 d . . P A 2
H33C H 0.074332 0.696710 0.390454 0.035 Uiso 0.51 1 calc R U P A 2
H33D H 0.112444 0.796541 0.375072 0.035 Uiso 0.51 1 calc R U P A 2
C30B C 0.1620(12) 0.8018(9) 0.4822(6) 0.0295(16) Uani 0.51 1 d . . P A 2
H30C H 0.231772 0.780659 0.470079 0.035 Uiso 0.51 1 calc R U P A 2
H30D H 0.136459 0.769482 0.516622 0.035 Uiso 0.51 1 calc R U P A 2
C51A C 0.3228(9) 1.0828(8) 0.5248(7) 0.0477(19) Uani 0.58 1 d D . P A 1
H51A H 0.264590 1.121159 0.520534 0.071 Uiso 0.58 1 calc R U P A 1
H51B H 0.381265 1.101536 0.500556 0.071 Uiso 0.58 1 calc R U P A 1
H51C H 0.346074 1.096031 0.576779 0.071 Uiso 0.58 1 calc R U P A 1
C50A C 0.2873(9) 0.9765(8) 0.4894(7) 0.0477(19) Uani 0.58 1 d D . P A 1
H50A H 0.343636 0.936564 0.496529 0.057 Uiso 0.58 1 calc R U P A 1
H50B H 0.268436 0.961147 0.436062 0.057 Uiso 0.58 1 calc R U P A 1
C50B C 0.2871(10) 1.0376(13) 0.5265(12) 0.0477(19) Uani 0.42 1 d D . P A 2
H50C H 0.266788 1.060106 0.484774 0.057 Uiso 0.42 1 calc R U P A 2
H50D H 0.291664 1.095794 0.571482 0.057 Uiso 0.42 1 calc R U P A 2
C51B C 0.4009(12) 1.0077(13) 0.5180(10) 0.0477(19) Uani 0.42 1 d . . P A 2
H51D H 0.432847 1.005804 0.564980 0.071 Uiso 0.42 1 calc R U P A 2
H51E H 0.443014 1.055953 0.502893 0.071 Uiso 0.42 1 calc R U P A 2
H51F H 0.398067 0.942442 0.480676 0.071 Uiso 0.42 1 calc R U P A 2
F12A F 0.7274(7) 0.3672(6) 0.9634(5) 0.0569(11) Uani 0.54 1 d . . P C 1
F13A F 0.6618(7) 0.5066(7) 1.0179(5) 0.0569(11) Uani 0.54 1 d . U P C 1
F12B F 0.6872(8) 0.3923(7) 0.9968(5) 0.0569(11) Uani 0.46 1 d . . P C 2
F13B F 0.6843(8) 0.5458(7) 1.0075(5) 0.0569(11) Uani 0.46 1 d . . P C 2
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'
F F 0.0171 0.0103 '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'
W W -0.8490 6.8722 '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'
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
C46 C1 C9 116.2(4) . . ?
C46 C1 B1 122.9(4) . . ?
C9 C1 B1 120.4(4) . . ?
C47 C2 C45 120.5(5) . . ?
C47 C2 C39 120.3(5) . . ?
C45 C2 C39 119.2(4) . . ?
C45 C3 C16 115.3(4) . . ?
C45 C3 B1 120.2(4) . . ?
C16 C3 B1 124.1(4) . . ?
C18 C5 C12 115.8(5) . . ?
C18 C5 B1 122.6(4) . . ?
C12 C5 B1 121.4(4) . . ?
C13 C9 C1 121.9(4) . . ?
C48 C11 C112 116.0(4) . . ?
C48 C11 B1 120.2(4) . . ?
C112 C11 B1 123.5(4) . . ?
C42 C12 C5 122.5(5) . . ?
C9 C13 C38 121.1(4) . . ?
C9 C13 C114 120.6(4) . . ?
C38 C13 C114 118.2(4) . . ?
C40 C14 C42 118.0(5) . . ?
C124 C15 P1 117.7(5) . . ?
C43 C16 C3 122.8(5) . . ?
C38 C17 C46 121.3(5) . . ?
C38 C17 C44 118.5(4) . . ?
C46 C17 C44 120.1(5) . . ?
C5 C18 C40 121.6(5) . . ?
C116 C19 C48 120.7(5) . . ?
C116 C19 C118 119.6(5) . . ?
C48 C19 C118 119.7(5) . . ?
F10 C20 F20 108.8(6) . . ?
F10 C20 F16 105.4(6) . . ?
F20 C20 F16 102.2(5) . . ?
F10 C20 C115 114.5(5) . . ?
F20 C20 C115 112.2(5) . . ?
F16 C20 C115 112.8(5) . . ?
C123 C21 P4 111.6(4) . . ?
F7 C23 F2 107.0(5) . . ?
F7 C23 F1 105.9(4) . . ?
F2 C23 F1 105.7(5) . . ?
F7 C23 C40 113.0(5) . . ?
F2 C23 C40 112.7(4) . . ?
F1 C23 C40 112.0(4) . . ?
C29 C24 P2 116.9(5) . . ?
F13A C28 F15 115.6(7) . . ?
F12B C28 F15 120.1(7) . . ?
F13A C28 F12A 111.8(7) . . ?
F15 C28 F12A 91.7(6) . . ?
F12B C28 F13B 104.4(8) . . ?
F15 C28 F13B 90.6(6) . . ?
F13A C28 C43 112.8(7) . . ?
F12B C28 C43 114.5(7) . . ?
F15 C28 C43 112.1(6) . . ?
F12A C28 C43 111.0(6) . . ?
F13B C28 C43 112.1(6) . . ?
C35A C34A P2 115.2(9) . . ?
C35B C34B P2 107.0(12) . . ?
C17 C38 C13 117.5(4) . . ?
F9 C39 F4 106.5(5) . . ?
F9 C39 F3 105.9(4) . . ?
F4 C39 F3 106.0(5) . . ?
F9 C39 C2 112.9(5) . . ?
F4 C39 C2 112.7(4) . . ?
F3 C39 C2 112.3(5) . . ?
C14 C40 C18 121.3(5) . . ?
C14 C40 C23 120.3(5) . . ?
C18 C40 C23 118.3(5) . . ?
C117 C41 P3 116.0(4) . . ?
C14 C42 C12 120.8(5) . . ?
C14 C42 C119 120.1(5) . . ?
C12 C42 C119 119.1(5) . . ?
C16 C43 C47 120.4(5) . . ?
C16 C43 C28 119.7(5) . . ?
C47 C43 C28 119.9(5) . . ?
F12 C44 F13 107.1(6) . . ?
F12 C44 F6 106.7(5) . . ?
F13 C44 F6 103.6(5) . . ?
F12 C44 C17 113.0(5) . . ?
F13 C44 C17 113.0(4) . . ?
F6 C44 C17 112.9(5) . . ?
C3 C45 C2 122.8(5) . . ?
C17 C46 C1 122.0(5) . . ?
C2 C47 C43 118.2(5) . . ?
C19 C48 C11 122.5(5) . . ?
C122 C111 P3 114.8(4) . . ?
C115 C112 C11 121.6(4) . . ?
F11 C114 F23 105.0(5) . . ?
F11 C114 F17 105.4(5) . . ?
F23 C114 F17 104.5(5) . . ?
F11 C114 C13 113.8(4) . . ?
F23 C114 C13 113.4(4) . . ?
F17 C114 C13 113.7(4) . . ?
C112 C115 C116 120.8(5) . . ?
C112 C115 C20 120.8(5) . . ?
C116 C115 C20 118.4(5) . . ?
C19 C116 C115 118.3(5) . . ?
F26A C118 F25A 117.4(9) . . ?
F25B C118 F19B 109.6(7) . . ?
F25B C118 F26B 107.5(7) . . ?
F19B C118 F26B 97.0(6) . . ?
F26A C118 F19A 91.2(9) . . ?
F25A C118 F19A 102.9(9) . . ?
F26A C118 C19 119.0(7) . . ?
F25B C118 C19 116.4(7) . . ?
F25A C118 C19 113.4(8) . . ?
F19B C118 C19 114.1(5) . . ?
F26B C118 C19 110.3(6) . . ?
F19A C118 C19 108.4(6) . . ?
F5 C119 F8 105.9(5) . . ?
F5 C119 F14 107.0(5) . . ?
F8 C119 F14 103.9(5) . . ?
F5 C119 C42 113.2(5) . . ?
F8 C119 C42 112.8(5) . . ?
F14 C119 C42 113.4(5) . . ?
C27 C121 P4 117.1(5) . . ?
C21 C123 P3 109.7(4) . . ?
C22 C126 P4 116.0(4) . . ?
C30A P1 C50A 76.3(6) . . ?
C30A P1 C15 108.2(5) . . ?
C50A P1 C15 113.4(5) . . ?
C15 P1 C50B 97.8(7) . . ?
C15 P1 C30B 99.7(4) . . ?
C50B P1 C30B 125.2(8) . . ?
C30A P1 W1 114.0(4) . . ?
C50A P1 W1 121.1(4) . . ?
C15 P1 W1 116.5(2) . . ?
C50B P1 W1 113.0(6) . . ?
C30B P1 W1 104.4(4) . . ?
C34B P2 C33B 63.8(6) . . ?
C34B P2 C24 113.6(6) . . ?
C33B P2 C24 114.7(5) . . ?
C24 P2 C34A 94.3(5) . . ?
C24 P2 C33A 89.5(4) . . ?
C34A P2 C33A 131.7(5) . . ?
C34B P2 W1 125.0(6) . . ?
C33B P2 W1 111.2(4) . . ?
C24 P2 W1 116.6(2) . . ?
C34A P2 W1 117.7(3) . . ?
C33A P2 W1 103.0(3) . . ?
C111 P3 C41 106.0(3) . . ?
C111 P3 C123 102.0(3) . . ?
C41 P3 C123 104.1(3) . . ?
C111 P3 W2 116.7(2) . . ?
C41 P3 W2 118.66(18) . . ?
C123 P3 W2 107.43(19) . . ?
C121 P4 C21 104.5(3) . . ?
C121 P4 C126 101.4(3) . . ?
C21 P4 C126 103.2(3) . . ?
C121 P4 W2 120.3(2) . . ?
C21 P4 W2 109.62(18) . . ?
C126 P4 W2 115.89(19) . . ?
Cl1 W1 Cl1 180.0 . 2_576 ?
Cl1 W1 P2 89.24(5) . 2_576 ?
Cl1 W1 P2 90.76(5) 2_576 2_576 ?
Cl1 W1 P2 90.76(5) . . ?
Cl1 W1 P2 89.24(5) 2_576 . ?
P2 W1 P2 180.0 2_576 . ?
Cl1 W1 P1 87.86(5) . 2_576 ?
Cl1 W1 P1 92.14(5) 2_576 2_576 ?
P2 W1 P1 78.63(6) 2_576 2_576 ?
P2 W1 P1 101.37(6) . 2_576 ?
Cl1 W1 P1 92.14(5) . . ?
Cl1 W1 P1 87.86(5) 2_576 . ?
P2 W1 P1 101.37(6) 2_576 . ?
P2 W1 P1 78.63(6) . . ?
P1 W1 P1 180.00(8) 2_576 . ?
Cl2 W2 Cl2 180.0 . 2_777 ?
Cl2 W2 P3 92.53(5) . . ?
Cl2 W2 P3 87.47(5) 2_777 . ?
Cl2 W2 P3 87.47(5) . 2_777 ?
Cl2 W2 P3 92.53(5) 2_777 2_777 ?
P3 W2 P3 180.00(6) . 2_777 ?
Cl2 W2 P4 88.50(5) . . ?
Cl2 W2 P4 91.50(5) 2_777 . ?
P3 W2 P4 79.22(4) . . ?
P3 W2 P4 100.78(4) 2_777 . ?
Cl2 W2 P4 91.50(5) . 2_777 ?
Cl2 W2 P4 88.50(5) 2_777 2_777 ?
P3 W2 P4 100.78(4) . 2_777 ?
P3 W2 P4 79.22(4) 2_777 2_777 ?
P4 W2 P4 180.00(5) . 2_777 ?
C1 B1 C11 113.4(4) . . ?
C1 B1 C5 103.7(4) . . ?
C11 B1 C5 110.4(4) . . ?
C1 B1 C3 112.1(4) . . ?
C11 B1 C3 103.7(4) . . ?
C5 B1 C3 114.0(4) . . ?
C33A C30A P1 106.5(8) . . ?
C30A C33A P2 110.7(8) . . ?
C30B C33B P2 104.5(8) . . ?
C33B C30B P1 111.2(7) . . ?
C51A C50A P1 106.5(9) . . ?
C51B C50B P1 122.3(12) . . ?
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
C1 C46 1.403(7) . ?
C1 C9 1.411(7) . ?
C1 B1 1.645(7) . ?
C2 C47 1.382(7) . ?
C2 C45 1.402(7) . ?
C2 C39 1.496(7) . ?
C3 C45 1.397(7) . ?
C3 C16 1.400(7) . ?
C3 B1 1.646(7) . ?
C5 C18 1.400(7) . ?
C5 C12 1.403(7) . ?
C5 B1 1.648(7) . ?
C9 C13 1.386(7) . ?
C11 C48 1.404(7) . ?
C11 C112 1.413(7) . ?
C11 B1 1.646(7) . ?
C12 C42 1.394(7) . ?
C13 C38 1.412(7) . ?
C13 C114 1.501(7) . ?
C14 C40 1.376(7) . ?
C14 C42 1.392(8) . ?
C15 C124 1.533(8) . ?
C15 P1 1.817(6) . ?
C16 C43 1.395(7) . ?
C17 C38 1.384(7) . ?
C17 C46 1.399(7) . ?
C17 C44 1.503(7) . ?
C18 C40 1.412(7) . ?
C19 C116 1.385(8) . ?
C19 C48 1.390(7) . ?
C19 C118 1.493(8) . ?
C20 F10 1.295(7) . ?
C20 F20 1.322(8) . ?
C20 F16 1.333(7) . ?
C20 C115 1.501(8) . ?
C21 C123 1.533(8) . ?
C21 P4 1.843(6) . ?
C22 C126 1.525(8) . ?
C23 F7 1.340(7) . ?
C23 F2 1.344(6) . ?
C23 F1 1.357(7) . ?
C23 C40 1.503(8) . ?
C24 C29 1.516(9) . ?
C24 P2 1.809(7) . ?
C27 C121 1.497(9) . ?
C28 F13A 1.285(11) . ?
C28 F12B 1.322(11) . ?
C28 F15 1.323(9) . ?
C28 F12A 1.390(10) . ?
C28 F13B 1.413(13) . ?
C28 C43 1.507(8) . ?
C34A C35A 1.486(17) . ?
C34A P2 2.017(11) . ?
C34B C35B 1.52(2) . ?
C34B P2 1.694(14) . ?
C39 F9 1.345(6) . ?
C39 F4 1.349(7) . ?
C39 F3 1.354(7) . ?
C41 C117 1.540(8) . ?
C41 P3 1.836(5) . ?
C42 C119 1.499(7) . ?
C43 C47 1.397(8) . ?
C44 F12 1.296(7) . ?
C44 F13 1.325(7) . ?
C44 F6 1.333(6) . ?
C111 C122 1.529(8) . ?
C111 P3 1.833(5) . ?
C112 C115 1.395(7) . ?
C114 F11 1.294(6) . ?
C114 F23 1.309(7) . ?
C114 F17 1.315(6) . ?
C115 C116 1.402(8) . ?
C118 F26A 1.241(14) . ?
C118 F25B 1.294(11) . ?
C118 F25A 1.335(17) . ?
C118 F19B 1.346(10) . ?
C118 F26B 1.395(10) . ?
C118 F19A 1.416(14) . ?
C119 F5 1.314(7) . ?
C119 F8 1.317(7) . ?
C119 F14 1.342(7) . ?
C121 P4 1.838(6) . ?
C123 P3 1.852(6) . ?
C126 P4 1.858(6) . ?
P1 C30A 1.654(12) . ?
P1 C50A 1.767(12) . ?
P1 C50B 1.846(9) . ?
P1 C30B 2.044(12) . ?
P1 W1 2.5177(14) . ?
P2 C33B 1.724(11) . ?
P2 C33A 2.041(12) . ?
P2 W1 2.5105(15) . ?
P3 W2 2.5111(13) . ?
P4 W2 2.5255(13) . ?
W1 Cl1 2.3329(13) . ?
W1 Cl1 2.3330(13) 2_576 ?
W2 Cl2 2.3400(13) . ?
W2 Cl2 2.3400(13) 2_777 ?
C30A C33A 1.509(9) . ?
C33B C30B 1.533(16) . ?
C51A C50A 1.481(9) . ?
C50B C51B 1.56(2) . ?
