#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:19:29 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/81/7128183.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_7128183
loop_
_publ_author_name
'Löwe, Pawel'
'Witteler, Tim'
'Dielmann, Fabian'
_publ_section_title
;
 Lewis base-free thiophosphonium ion: a cationic sulfur atom transfer
 reagent.
;
_journal_issue                   41
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5043
_journal_page_last               5046
_journal_paper_doi               10.1039/d1cc01273h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C54 H72 N6 P S, C32 H12 B F24, 2(C H2 Cl2)'
_chemical_formula_sum            'C88 H88 B Cl4 F24 N6 P S'
_chemical_formula_weight         1901.28
_chemical_name_systematic        'Thiophosphonium salt'
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                83.0761(13)
_cell_angle_beta                 77.4361(13)
_cell_angle_gamma                79.3360(12)
_cell_formula_units_Z            2
_cell_length_a                   12.5476(3)
_cell_length_b                   18.3022(4)
_cell_length_c                   20.6150(5)
_cell_measurement_reflns_used    9654
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.595
_cell_measurement_theta_min      2.243
_cell_volume                     4525.10(19)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            77013
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.619
_diffrn_reflns_theta_min         1.459
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1433 before and 0.0318 after correction. The Ratio of minimum to maximum transmission is 0.8346. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.542
_refine_diff_density_min         -1.127
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         25293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0450
_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)+(0.0621P)²+3.1515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21668
_reflns_number_total             25293
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc01273h2.cif
_cod_data_source_block           compound4
_cod_depositor_comments
'Adding full bibliography for 7128183--7128185.cif.'
_cod_database_code               7128183
_shelxl_version_number           2013-4
_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   0.938
_shelx_estimated_absorpt_t_min   0.858
_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 Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C37(H37), C40(H40), C49(H49), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C87(H87A,H87B), C88(H88A,H88B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C45(H45), C46(H46), C47(H47),
  C56(H56), C58(H58), C60(H60), C64(H64), C66(H66), C68(H68), C72(H72),
 C74(H74), C76(H76), C80(H80), C82(H82), C84(H84)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C),
 C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C53(H53A,H53B,
 H53C), C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
S1 S 0.28036(5) 0.39664(3) 0.15558(2) 0.04413(14) Uani 1 1 d . . . . .
P1 P 0.35054(3) 0.31714(2) 0.20748(2) 0.01593(7) Uani 1 1 d . . . . .
N1 N 0.44848(9) 0.25654(7) 0.17885(6) 0.0161(2) Uani 1 1 d . . . . .
N2 N 0.58831(9) 0.23707(7) 0.08199(6) 0.0156(2) Uani 1 1 d . . . . .
N3 N 0.42802(9) 0.21112(6) 0.07727(5) 0.0143(2) Uani 1 1 d . . . . .
N4 N 0.32433(9) 0.30157(6) 0.28493(6) 0.0162(2) Uani 1 1 d . . . . .
N5 N 0.18723(9) 0.31662(6) 0.38312(5) 0.01386(19) Uani 1 1 d . . . . .
N6 N 0.26112(9) 0.41550(6) 0.34213(5) 0.0144(2) Uani 1 1 d . . . . .
C1 C 0.48297(10) 0.23904(7) 0.11592(6) 0.0137(2) Uani 1 1 d . . . . .
C2 C 0.60051(11) 0.20682(8) 0.02165(7) 0.0195(3) Uani 1 1 d . . . . .
H2 H 0.6663 0.1993 -0.0115 0.023 Uiso 1 1 calc R . . . .
C3 C 0.50147(11) 0.19022(8) 0.01887(7) 0.0183(2) Uani 1 1 d . . . . .
H3 H 0.4848 0.1683 -0.0164 0.022 Uiso 1 1 calc R . . . .
C4 C 0.67351(10) 0.26255(8) 0.10629(7) 0.0163(2) Uani 1 1 d . . . . .
C5 C 0.69374(11) 0.33504(8) 0.08576(7) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.77983(13) 0.35721(8) 0.10749(8) 0.0248(3) Uani 1 1 d . . . . .
H6 H 0.7985 0.4053 0.0929 0.030 Uiso 1 1 calc R . . . .
C7 C 0.83834(13) 0.31002(9) 0.14993(9) 0.0275(3) Uani 1 1 d . . . . .
H7 H 0.8964 0.3261 0.1645 0.033 Uiso 1 1 calc R . . . .
C8 C 0.81303(12) 0.23943(8) 0.17144(8) 0.0242(3) Uani 1 1 d . . . . .
H8 H 0.8521 0.2085 0.2020 0.029 Uiso 1 1 calc R . . . .
C9 C 0.73104(11) 0.21302(8) 0.14897(7) 0.0186(2) Uani 1 1 d . . . . .
C10 C 0.62684(12) 0.38944(8) 0.04222(7) 0.0218(3) Uani 1 1 d . . . . .
H10 H 0.5617 0.3670 0.0386 0.026 Uiso 1 1 calc R . . . .
C11 C 0.69429(18) 0.40237(14) -0.02803(10) 0.0493(6) Uani 1 1 d . . . . .
H11A H 0.7609 0.4219 -0.0257 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.6495 0.4384 -0.0546 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.7158 0.3551 -0.0489 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.58332(18) 0.46325(11) 0.07374(11) 0.0425(5) Uani 1 1 d . . . . .
H12A H 0.5382 0.4540 0.1182 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.5380 0.4967 0.0457 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.6458 0.4865 0.0776 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.70697(12) 0.13473(8) 0.17153(8) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.6596 0.1225 0.1424 0.028 Uiso 1 1 calc R . . . .
C14 C 0.64207(14) 0.13049(10) 0.24353(9) 0.0325(4) Uani 1 1 d . . . . .
H14A H 0.6857 0.1439 0.2730 0.049 Uiso 1 1 calc GR . . . .
H14B H 0.6270 0.0796 0.2569 0.049 Uiso 1 1 calc GR . . . .
H14C H 0.5720 0.1652 0.2468 0.049 Uiso 1 1 calc GR . . . .
C15 C 0.81293(14) 0.07684(9) 0.16381(10) 0.0305(3) Uani 1 1 d . . . . .
H15A H 0.8540 0.0810 0.1177 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.7937 0.0267 0.1749 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.8589 0.0857 0.1939 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.31540(10) 0.19706(7) 0.09699(6) 0.0152(2) Uani 1 1 d . . . . .
C17 C 0.23433(11) 0.24172(8) 0.06562(7) 0.0178(2) Uani 1 1 d . . . . .
C18 C 0.12820(12) 0.22317(9) 0.08269(8) 0.0235(3) Uani 1 1 d . . . . .
H18 H 0.0712 0.2514 0.0620 0.028 Uiso 1 1 calc R . . . .
C19 C 0.10469(12) 0.16419(9) 0.12932(8) 0.0267(3) Uani 1 1 d . . . . .
H19 H 0.0321 0.1521 0.1398 0.032 Uiso 1 1 calc R . . . .
C20 C 0.18557(12) 0.12289(9) 0.16059(8) 0.0235(3) Uani 1 1 d . . . . .
H20 H 0.1673 0.0837 0.1935 0.028 Uiso 1 1 calc R . . . .
C21 C 0.29411(11) 0.13769(8) 0.14460(7) 0.0173(2) Uani 1 1 d . . . . .
C22 C 0.25857(12) 0.30629(8) 0.01445(7) 0.0202(3) Uani 1 1 d . . . . .
H22 H 0.3267 0.3229 0.0211 0.024 Uiso 1 1 calc R . . . .
C23 C 0.16396(14) 0.37311(9) 0.02170(9) 0.0295(3) Uani 1 1 d . . . . .
H23A H 0.0998 0.3606 0.0081 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.1883 0.4163 -0.0067 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.1434 0.3851 0.0683 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.28109(14) 0.28151(10) -0.05660(8) 0.0266(3) Uani 1 1 d . . . . .
H24A H 0.3424 0.2394 -0.0616 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.3007 0.3231 -0.0889 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.2146 0.2662 -0.0646 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.38159(12) 0.08755(8) 0.17747(7) 0.0205(3) Uani 1 1 d . . . . .
H25 H 0.4534 0.1064 0.1609 0.025 Uiso 1 1 calc R . . . .
C26 C 0.35203(15) 0.08929(10) 0.25349(8) 0.0289(3) Uani 1 1 d . . . . .
H26A H 0.3452 0.1406 0.2651 0.043 Uiso 1 1 calc GR . . . .
H26B H 0.4104 0.0572 0.2733 0.043 Uiso 1 1 calc GR . . . .
H26C H 0.2816 0.0712 0.2707 0.043 Uiso 1 1 calc GR . . . .
C27 C 0.39671(14) 0.00755(9) 0.15794(9) 0.0290(3) Uani 1 1 d . . . . .
H27A H 0.3273 -0.0122 0.1742 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.4555 -0.0237 0.1779 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.4169 0.0074 0.1093 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.25974(10) 0.34395(7) 0.33140(6) 0.0137(2) Uani 1 1 d . . . . .
C29 C 0.14284(11) 0.37157(8) 0.42702(7) 0.0175(2) Uani 1 1 d . . . . .
H29 H 0.0899 0.3669 0.4673 0.021 Uiso 1 1 calc R . . . .
C30 C 0.18866(11) 0.43246(8) 0.40197(7) 0.0181(2) Uani 1 1 d . . . . .
H30 H 0.1743 0.4786 0.4215 0.022 Uiso 1 1 calc R . . . .
C31 C 0.16394(11) 0.24110(7) 0.39219(6) 0.0150(2) Uani 1 1 d . . . . .
C32 C 0.24163(11) 0.18414(7) 0.41522(6) 0.0166(2) Uani 1 1 d . . . . .
C33 C 0.21681(12) 0.11186(8) 0.42341(7) 0.0214(3) Uani 1 1 d . . . . .
H33 H 0.2674 0.0716 0.4387 0.026 Uiso 1 1 calc R . . . .
C34 C 0.11965(13) 0.09795(8) 0.40951(8) 0.0248(3) Uani 1 1 d . . . . .
H34 H 0.1044 0.0484 0.4153 0.030 Uiso 1 1 calc R . . . .
C35 C 0.04439(13) 0.15561(9) 0.38721(8) 0.0244(3) Uani 1 1 d . . . . .
H35 H -0.0219 0.1451 0.3779 0.029 Uiso 1 1 calc R . . . .
C36 C 0.06476(12) 0.22887(8) 0.37827(7) 0.0193(3) Uani 1 1 d . . . . .
C37 C 0.34629(11) 0.20040(8) 0.43200(7) 0.0190(2) Uani 1 1 d . . . . .
H37 H 0.3719 0.2418 0.3995 0.023 Uiso 1 1 calc R . . . .
C38 C 0.32216(14) 0.22750(10) 0.50182(8) 0.0293(3) Uani 1 1 d . . . . .
H38A H 0.2628 0.2708 0.5048 0.044 Uiso 1 1 calc GR . . . .
H38B H 0.3891 0.2416 0.5104 0.044 Uiso 1 1 calc GR . . . .
H38C H 0.2991 0.1874 0.5349 0.044 Uiso 1 1 calc GR . . . .
C39 C 0.44075(15) 0.13399(11) 0.42625(10) 0.0359(4) Uani 1 1 d . . . . .
H39A H 0.4216 0.0945 0.4611 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.5085 0.1499 0.4316 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.4527 0.1149 0.3824 0.054 Uiso 1 1 calc GR . . . .
C40 C -0.01537(13) 0.29216(9) 0.35213(9) 0.0262(3) Uani 1 1 d . . . . .
H40 H -0.0068 0.3386 0.3702 0.031 Uiso 1 1 calc R . . . .
C41 C 0.0162(2) 0.30394(15) 0.27651(12) 0.0546(6) Uani 1 1 d . . . . .
H41A H 0.0935 0.3117 0.2635 0.082 Uiso 1 1 calc GR . . . .
H41B H -0.0319 0.3478 0.2606 0.082 Uiso 1 1 calc GR . . . .
H41C H 0.0075 0.2599 0.2567 0.082 Uiso 1 1 calc GR . . . .
C42 C -0.13608(17) 0.28254(14) 0.37551(16) 0.0567(6) Uani 1 1 d . . . . .
H42A H -0.1502 0.2414 0.3540 0.085 Uiso 1 1 calc GR . . . .
H42B H -0.1839 0.3287 0.3636 0.085 Uiso 1 1 calc GR . . . .
H42C H -0.1518 0.2714 0.4240 0.085 Uiso 1 1 calc GR . . . .
C43 C 0.33643(10) 0.46266(7) 0.30316(6) 0.0154(2) Uani 1 1 d . . . . .
C44 C 0.29442(11) 0.52442(7) 0.26322(7) 0.0165(2) Uani 1 1 d . . . . .
C45 C 0.37001(12) 0.56822(8) 0.22600(8) 0.0227(3) Uani 1 1 d . . . . .
H45 H 0.3447 0.6103 0.1983 0.027 Uiso 1 1 calc R . . . .
C46 C 0.48145(13) 0.55142(9) 0.22872(9) 0.0269(3) Uani 1 1 d . . . . .
H46 H 0.5316 0.5817 0.2026 0.032 Uiso 1 1 calc R . . . .
C47 C 0.51980(12) 0.49098(9) 0.26908(9) 0.0263(3) Uani 1 1 d . . . . .
H47 H 0.5963 0.4804 0.2705 0.032 Uiso 1 1 calc R . . . .
C48 C 0.44833(11) 0.44504(8) 0.30788(8) 0.0207(3) Uani 1 1 d . . . . .
C49 C 0.17208(11) 0.54629(8) 0.26232(7) 0.0189(2) Uani 1 1 d . . . . .
H49 H 0.1363 0.5009 0.2761 0.023 Uiso 1 1 calc R . . . .
C50 C 0.14873(14) 0.57847(9) 0.19388(8) 0.0285(3) Uani 1 1 d . . . . .
H50A H 0.1786 0.6251 0.1810 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.0686 0.5883 0.1959 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.1840 0.5426 0.1608 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.11804(13) 0.60459(9) 0.31234(9) 0.0272(3) Uani 1 1 d . . . . .
H51A H 0.1312 0.5849 0.3568 0.041 Uiso 1 1 calc GR . . . .
H51B H 0.0382 0.6158 0.3136 0.041 Uiso 1 1 calc GR . . . .
H51C H 0.1502 0.6503 0.2986 0.041 Uiso 1 1 calc GR . . . .
C52 C 0.49284(13) 0.38141(9) 0.35404(9) 0.0280(3) Uani 1 1 d . . . . .
H52 H 0.4301 0.3550 0.3768 0.034 Uiso 1 1 calc R . . . .
C53 C 0.53629(16) 0.41128(12) 0.40797(10) 0.0378(4) Uani 1 1 d . . . . .
H53A H 0.5993 0.4363 0.3870 0.057 Uiso 1 1 calc GR . . . .
H53B H 0.5599 0.3697 0.4391 0.057 Uiso 1 1 calc GR . . . .
H53C H 0.4774 0.4469 0.4322 0.057 Uiso 1 1 calc GR . . . .
C54 C 0.58204(17) 0.32502(11) 0.31572(12) 0.0429(5) Uani 1 1 d . . . . .
H54A H 0.5518 0.3057 0.2825 0.064 Uiso 1 1 calc GR . . . .
H54B H 0.6066 0.2837 0.3468 0.064 Uiso 1 1 calc GR . . . .
H54C H 0.6450 0.3494 0.2932 0.064 Uiso 1 1 calc GR . . . .
F1 F 0.71913(9) 0.57238(7) 0.45946(5) 0.0366(2) Uani 1 1 d . . . . .
F2 F 0.89535(9) 0.55479(7) 0.43682(5) 0.0362(2) Uani 1 1 d . . . . .
F3 F 0.81002(13) 0.47226(6) 0.41610(6) 0.0491(3) Uani 1 1 d . . . . .
F4 F 0.91520(12) 0.46635(6) 0.17890(5) 0.0432(3) Uani 1 1 d . . . . .
F5 F 0.77199(10) 0.53176(6) 0.14615(6) 0.0396(3) Uani 1 1 d . . . . .
F6 F 0.92960(9) 0.56798(6) 0.11647(5) 0.0324(2) Uani 1 1 d . . . . .
F7 F 0.35847(12) 0.83140(7) 0.46130(6) 0.0515(3) Uani 1 1 d . . . . .
F8 F 0.27002(8) 0.91811(7) 0.40509(6) 0.0399(3) Uani 1 1 d . . . . .
F9 F 0.41802(9) 0.93466(7) 0.43221(6) 0.0434(3) Uani 1 1 d . . . . .
F10 F 0.45334(8) 0.72567(5) 0.16025(5) 0.02741(19) Uani 1 1 d . . . . .
F11 F 0.29497(8) 0.76547(8) 0.21899(6) 0.0430(3) Uani 1 1 d . . . . .
F12 F 0.38195(12) 0.83941(6) 0.14599(6) 0.0463(3) Uani 1 1 d . . . . .
F13 F 1.13618(7) 0.76677(5) 0.36326(5) 0.02640(19) Uani 1 1 d . . . . .
F14 F 1.07664(9) 0.81377(6) 0.45746(5) 0.0351(2) Uani 1 1 d . . . . .
F15 F 1.02564(8) 0.71270(5) 0.44034(5) 0.0304(2) Uani 1 1 d . . . . .
F16 F 0.80378(11) 1.03125(6) 0.44756(5) 0.0390(3) Uani 1 1 d . . . . .
F17 F 0.67280(8) 1.03588(6) 0.39398(7) 0.0398(3) Uani 1 1 d . . . . .
F18 F 0.82916(9) 1.06420(5) 0.34302(5) 0.0336(2) Uani 1 1 d . . . . .
F19 F 1.14337(7) 0.77143(6) 0.10228(5) 0.0323(2) Uani 1 1 d . . . . .
F20 F 1.07136(10) 0.72438(8) 0.03560(7) 0.0545(4) Uani 1 1 d . . . . .
F21 F 1.11978(9) 0.83223(9) 0.00975(6) 0.0575(4) Uani 1 1 d . . . . .
F22 F 0.65106(9) 1.01024(6) 0.08456(5) 0.0350(2) Uani 1 1 d . . . . .
F23 F 0.65185(14) 0.92608(7) 0.02291(8) 0.0621(4) Uani 1 1 d . . . . .
F24 F 0.77597(11) 0.99603(10) -0.00257(8) 0.0826(6) Uani 1 1 d . . . . .
C55 C 0.62096(10) 0.81058(7) 0.28120(6) 0.0139(2) Uani 1 1 d . . . . .
C56 C 0.56479(11) 0.79055(7) 0.23562(6) 0.0154(2) Uani 1 1 d . . . . .
H56 H 0.6068 0.7679 0.1969 0.018 Uiso 1 1 calc R . . . .
C57 C 0.45003(11) 0.80279(7) 0.24525(7) 0.0159(2) Uani 1 1 d . . . . .
C58 C 0.38492(11) 0.83513(7) 0.30157(7) 0.0177(2) Uani 1 1 d . . . . .
H58 H 0.3065 0.8442 0.3080 0.021 Uiso 1 1 calc R . . . .
C59 C 0.43837(11) 0.85357(7) 0.34796(7) 0.0170(2) Uani 1 1 d . . . . .
C60 C 0.55388(10) 0.84130(7) 0.33808(7) 0.0154(2) Uani 1 1 d . . . . .
H60 H 0.5878 0.8542 0.3711 0.019 Uiso 1 1 calc R . . . .
C61 C 0.39526(12) 0.78354(8) 0.19323(7) 0.0205(3) Uani 1 1 d . . . . .
C62 C 0.37128(12) 0.88447(9) 0.41131(8) 0.0240(3) Uani 1 1 d . . . . .
C63 C 0.78719(10) 0.70091(7) 0.27445(6) 0.0139(2) Uani 1 1 d . . . . .
C64 C 0.78085(11) 0.66151(7) 0.33761(7) 0.0159(2) Uani 1 1 d . . . . .
H64 H 0.7590 0.6886 0.3761 0.019 Uiso 1 1 calc R . . . .
C65 C 0.80548(11) 0.58398(8) 0.34567(7) 0.0179(2) Uani 1 1 d . . . . .
C66 C 0.83423(12) 0.54154(8) 0.29115(7) 0.0199(3) Uani 1 1 d . . . . .
H66 H 0.8509 0.4886 0.2966 0.024 Uiso 1 1 calc R . . . .
C67 C 0.83762(12) 0.57919(7) 0.22857(7) 0.0183(2) Uani 1 1 d . . . . .
C68 C 0.81492(11) 0.65679(7) 0.22042(7) 0.0165(2) Uani 1 1 d . . . . .
H68 H 0.8184 0.6806 0.1766 0.020 Uiso 1 1 calc R . . . .
C69 C 0.80627(14) 0.54595(8) 0.41404(7) 0.0240(3) Uani 1 1 d . . . . .
C70 C 0.86402(14) 0.53637(8) 0.16800(8) 0.0254(3) Uani 1 1 d . . . . .
C71 C 0.81217(10) 0.83047(7) 0.31640(6) 0.0138(2) Uani 1 1 d . . . . .
C72 C 0.90265(10) 0.79248(7) 0.34320(6) 0.0143(2) Uani 1 1 d . . . . .
H72 H 0.9330 0.7430 0.3320 0.017 Uiso 1 1 calc R . . . .
C73 C 0.94967(10) 0.82477(7) 0.38579(6) 0.0153(2) Uani 1 1 d . . . . .
C74 C 0.90948(11) 0.89683(8) 0.40315(7) 0.0167(2) Uani 1 1 d . . . . .
H74 H 0.9403 0.9183 0.4330 0.020 Uiso 1 1 calc R . . . .
C75 C 0.82241(11) 0.93678(7) 0.37542(7) 0.0165(2) Uani 1 1 d . . . . .
C76 C 0.77573(11) 0.90478(7) 0.33250(7) 0.0156(2) Uani 1 1 d . . . . .
H76 H 0.7175 0.9341 0.3135 0.019 Uiso 1 1 calc R . . . .
C77 C 1.04615(11) 0.78019(8) 0.41215(7) 0.0192(3) Uani 1 1 d . . . . .
C78 C 0.78149(13) 1.01642(8) 0.39054(8) 0.0227(3) Uani 1 1 d . . . . .
C79 C 0.80648(10) 0.82501(7) 0.18970(6) 0.0138(2) Uani 1 1 d . . . . .
C80 C 0.91587(11) 0.79887(8) 0.15822(7) 0.0170(2) Uani 1 1 d . . . . .
H80 H 0.9613 0.7633 0.1822 0.020 Uiso 1 1 calc R . . . .
C81 C 0.95952(11) 0.82351(8) 0.09303(7) 0.0187(2) Uani 1 1 d . . . . .
C82 C 0.89718(11) 0.87623(8) 0.05609(7) 0.0189(2) Uani 1 1 d . . . . .
H82 H 0.9268 0.8926 0.0114 0.023 Uiso 1 1 calc R . . . .
C83 C 0.79000(11) 0.90422(7) 0.08677(7) 0.0167(2) Uani 1 1 d . . . . .
C84 C 0.74603(11) 0.87934(7) 0.15202(7) 0.0153(2) Uani 1 1 d . . . . .
H84 H 0.6725 0.9000 0.1716 0.018 Uiso 1 1 calc R . . . .
C85 C 1.07308(12) 0.78843(10) 0.06038(8) 0.0277(3) Uani 1 1 d . . . . .
C86 C 0.71864(13) 0.95899(8) 0.04773(7) 0.0234(3) Uani 1 1 d . . . . .
B1 B 0.75667(11) 0.79254(8) 0.26623(7) 0.0132(2) Uani 1 1 d . . . . .
Cl1 Cl 0.50835(3) 0.64415(3) 0.38374(3) 0.03970(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29634(4) 0.60189(3) 0.45198(2) 0.03663(10) Uani 1 1 d . . . . .
C87 C 0.36817(14) 0.65009(11) 0.38260(9) 0.0340(4) Uani 1 1 d . . . . .
H87A H 0.3614 0.6297 0.3416 0.041 Uiso 1 1 calc R . . . .
H87B H 0.3334 0.7033 0.3809 0.041 Uiso 1 1 calc R . . . .
Cl3 Cl 0.09379(4) 0.95392(3) 0.14224(2) 0.03875(10) Uani 1 1 d . . . . .
Cl4 Cl 0.11351(4) 0.95574(3) 0.28048(2) 0.03585(10) Uani 1 1 d . . . . .
C88 C 0.05812(16) 0.91484(11) 0.22463(10) 0.0374(4) Uani 1 1 d . . . . .
H88A H 0.0861 0.8605 0.2265 0.045 Uiso 1 1 calc R . . . .
H88B H -0.0235 0.9220 0.2386 0.045 Uiso 1 1 calc R . . . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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
N1 P1 S1 124.79(5) . . ?
N1 P1 N4 108.02(6) . . ?
N4 P1 S1 127.17(5) . . ?
C1 N1 P1 128.23(10) . . ?
C1 N2 C2 109.53(10) . . ?
C1 N2 C4 124.08(11) . . ?
C2 N2 C4 126.39(11) . . ?
C1 N3 C3 108.91(10) . . ?
C1 N3 C16 125.29(11) . . ?
C3 N3 C16 125.41(10) . . ?
C28 N4 P1 129.88(10) . . ?
C28 N5 C29 109.14(11) . . ?
C28 N5 C31 124.96(11) . . ?
C29 N5 C31 125.85(11) . . ?
C28 N6 C30 108.73(11) . . ?
C28 N6 C43 125.50(11) . . ?
C30 N6 C43 125.24(11) . . ?
N1 C1 N2 123.87(11) . . ?
N1 C1 N3 128.65(12) . . ?
N2 C1 N3 106.94(11) . . ?
C3 C2 N2 107.15(11) . . ?
C2 C3 N3 107.46(11) . . ?
C5 C4 N2 118.07(12) . . ?
C5 C4 C9 123.87(12) . . ?
C9 C4 N2 118.06(12) . . ?
C4 C5 C6 116.97(13) . . ?
C4 C5 C10 123.27(12) . . ?
C6 C5 C10 119.76(13) . . ?
C7 C6 C5 120.86(14) . . ?
C6 C7 C8 120.55(13) . . ?
C7 C8 C9 121.09(14) . . ?
C4 C9 C13 123.19(12) . . ?
C8 C9 C4 116.56(13) . . ?
C8 C9 C13 120.25(13) . . ?
C5 C10 C11 111.37(13) . . ?
C5 C10 C12 110.98(13) . . ?
C11 C10 C12 110.65(17) . . ?
C9 C13 C14 110.88(13) . . ?
C9 C13 C15 111.81(12) . . ?
C14 C13 C15 110.66(14) . . ?
C17 C16 N3 118.49(12) . . ?
C21 C16 N3 117.88(12) . . ?
C21 C16 C17 123.58(12) . . ?
C16 C17 C22 122.95(12) . . ?
C18 C17 C16 116.77(13) . . ?
C18 C17 C22 120.27(13) . . ?
C19 C18 C17 121.00(14) . . ?
C20 C19 C18 120.66(13) . . ?
C19 C20 C21 121.05(14) . . ?
C16 C21 C20 116.90(13) . . ?
C16 C21 C25 124.15(12) . . ?
C20 C21 C25 118.91(13) . . ?
C17 C22 C23 112.34(12) . . ?
C17 C22 C24 110.57(12) . . ?
C23 C22 C24 109.35(12) . . ?
C21 C25 C26 111.25(12) . . ?
C21 C25 C27 110.27(12) . . ?
C27 C25 C26 110.62(13) . . ?
N4 C28 N5 122.79(12) . . ?
N4 C28 N6 129.59(12) . . ?
N5 C28 N6 107.14(11) . . ?
C30 C29 N5 107.43(12) . . ?
C29 C30 N6 107.56(11) . . ?
C32 C31 N5 118.18(11) . . ?
C36 C31 N5 118.33(11) . . ?
C36 C31 C32 123.49(12) . . ?
C31 C32 C37 121.67(12) . . ?
C33 C32 C31 116.81(12) . . ?
C33 C32 C37 121.51(12) . . ?
C34 C33 C32 121.01(13) . . ?
C33 C34 C35 120.68(14) . . ?
C34 C35 C36 120.78(14) . . ?
C31 C36 C40 121.42(12) . . ?
C35 C36 C31 117.23(13) . . ?
C35 C36 C40 121.32(13) . . ?
C32 C37 C38 110.51(12) . . ?
C32 C37 C39 113.49(13) . . ?
C38 C37 C39 109.88(13) . . ?
C36 C40 C41 110.26(14) . . ?
C36 C40 C42 113.44(15) . . ?
C41 C40 C42 111.87(18) . . ?
C44 C43 N6 118.85(11) . . ?
C48 C43 N6 118.07(12) . . ?
C48 C43 C44 123.07(12) . . ?
C43 C44 C49 122.67(12) . . ?
C45 C44 C43 117.04(12) . . ?
C45 C44 C49 120.21(12) . . ?
C46 C45 C44 121.19(14) . . ?
C47 C46 C45 120.34(14) . . ?
C46 C47 C48 121.34(14) . . ?
C43 C48 C52 123.31(13) . . ?
C47 C48 C43 116.99(13) . . ?
C47 C48 C52 119.66(13) . . ?
C44 C49 C50 113.52(12) . . ?
C44 C49 C51 110.14(12) . . ?
C50 C49 C51 108.00(12) . . ?
C48 C52 C53 110.64(14) . . ?
C48 C52 C54 111.72(15) . . ?
C54 C52 C53 110.95(14) . . ?
C56 C55 B1 118.76(11) . . ?
C60 C55 C56 115.74(11) . . ?
C60 C55 B1 125.42(11) . . ?
C57 C56 C55 122.28(12) . . ?
C56 C57 C58 120.94(12) . . ?
C56 C57 C61 119.70(12) . . ?
C58 C57 C61 119.33(12) . . ?
C59 C58 C57 117.78(12) . . ?
C58 C59 C60 121.15(12) . . ?
C58 C59 C62 119.55(12) . . ?
C60 C59 C62 119.25(12) . . ?
C55 C60 C59 122.07(12) . . ?
F10 C61 F11 106.08(11) . . ?
F10 C61 F12 104.95(12) . . ?
F10 C61 C57 113.09(12) . . ?
F11 C61 C57 112.54(12) . . ?
F12 C61 F11 106.91(13) . . ?
F12 C61 C57 112.67(11) . . ?
F7 C62 F9 106.18(14) . . ?
F7 C62 C59 111.98(13) . . ?
F8 C62 F7 106.53(13) . . ?
F8 C62 F9 106.42(13) . . ?
F8 C62 C59 112.70(13) . . ?
F9 C62 C59 112.55(12) . . ?
C64 C63 B1 121.30(11) . . ?
C68 C63 C64 115.38(12) . . ?
C68 C63 B1 123.22(11) . . ?
C65 C64 C63 122.21(12) . . ?
C64 C65 C69 119.40(12) . . ?
C66 C65 C64 121.20(12) . . ?
C66 C65 C69 119.33(13) . . ?
C67 C66 C65 117.47(12) . . ?
C66 C67 C68 121.34(12) . . ?
C66 C67 C70 119.95(12) . . ?
C68 C67 C70 118.70(12) . . ?
C67 C68 C63 122.34(12) . . ?
F1 C69 F2 105.38(12) . . ?
F1 C69 F3 107.56(13) . . ?
F1 C69 C65 113.18(13) . . ?
F2 C69 C65 111.83(12) . . ?
F3 C69 F2 105.61(14) . . ?
F3 C69 C65 112.73(12) . . ?
F4 C70 F5 106.85(13) . . ?
F4 C70 C67 112.83(12) . . ?
F5 C70 C67 111.66(13) . . ?
F6 C70 F4 106.42(14) . . ?
F6 C70 F5 105.83(13) . . ?
F6 C70 C67 112.77(12) . . ?
C72 C71 C76 115.41(11) . . ?
C72 C71 B1 122.39(11) . . ?
C76 C71 B1 122.12(11) . . ?
C73 C72 C71 122.31(12) . . ?
C72 C73 C77 118.78(12) . . ?
C74 C73 C72 121.21(12) . . ?
C74 C73 C77 120.00(12) . . ?
C73 C74 C75 117.74(12) . . ?
C74 C75 C76 121.14(12) . . ?
C74 C75 C78 118.72(12) . . ?
C76 C75 C78 120.11(12) . . ?
C75 C76 C71 122.08(12) . . ?
F13 C77 C73 111.71(12) . . ?
F14 C77 F13 106.36(11) . . ?
F14 C77 F15 107.25(12) . . ?
F14 C77 C73 113.28(12) . . ?
F15 C77 F13 105.61(11) . . ?
F15 C77 C73 112.14(11) . . ?
F16 C78 F18 105.69(12) . . ?
F16 C78 C75 112.70(12) . . ?
F17 C78 F16 107.77(13) . . ?
F17 C78 F18 105.84(13) . . ?
F17 C78 C75 112.52(12) . . ?
F18 C78 C75 111.84(12) . . ?
C80 C79 B1 120.56(11) . . ?
C84 C79 C80 115.61(12) . . ?
C84 C79 B1 123.84(11) . . ?
C81 C80 C79 122.04(12) . . ?
C80 C81 C85 119.32(13) . . ?
C82 C81 C80 121.31(12) . . ?
C82 C81 C85 119.22(13) . . ?
C83 C82 C81 117.61(12) . . ?
C82 C83 C84 121.11(12) . . ?
C82 C83 C86 119.21(12) . . ?
C84 C83 C86 119.59(12) . . ?
C83 C84 C79 122.27(12) . . ?
F19 C85 F20 105.91(14) . . ?
F19 C85 C81 113.09(13) . . ?
F20 C85 C81 111.60(13) . . ?
F21 C85 F19 106.44(13) . . ?
F21 C85 F20 106.62(15) . . ?
F21 C85 C81 112.69(14) . . ?
F22 C86 F23 104.73(13) . . ?
F22 C86 C83 112.95(12) . . ?
F23 C86 C83 111.96(13) . . ?
F24 C86 F22 106.15(14) . . ?
F24 C86 F23 107.33(16) . . ?
F24 C86 C83 113.15(13) . . ?
C55 B1 C63 104.89(10) . . ?
C55 B1 C71 113.67(10) . . ?
C55 B1 C79 109.86(10) . . ?
C63 B1 C79 110.59(10) . . ?
C71 B1 C63 111.05(10) . . ?
C71 B1 C79 106.82(10) . . ?
Cl1 C87 Cl2 113.17(10) . . ?
Cl3 C88 Cl4 111.81(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
S1 P1 1.8967(5) . ?
P1 N1 1.5578(12) . ?
P1 N4 1.5606(12) . ?
N1 C1 1.3333(16) . ?
N2 C1 1.3505(16) . ?
N2 C2 1.3890(16) . ?
N2 C4 1.4440(16) . ?
N3 C1 1.3560(16) . ?
N3 C3 1.3938(16) . ?
N3 C16 1.4450(16) . ?
N4 C28 1.3359(16) . ?
N5 C28 1.3538(17) . ?
N5 C29 1.3905(16) . ?
N5 C31 1.4471(16) . ?
N6 C28 1.3579(16) . ?
N6 C30 1.3945(16) . ?
N6 C43 1.4448(17) . ?
C2 C3 1.3472(18) . ?
C4 C5 1.3950(19) . ?
C4 C9 1.3995(19) . ?
C5 C6 1.3960(19) . ?
C5 C10 1.518(2) . ?
C6 C7 1.383(2) . ?
C7 C8 1.385(2) . ?
C8 C9 1.3971(19) . ?
C9 C13 1.516(2) . ?
C10 C11 1.526(2) . ?
C10 C12 1.526(2) . ?
C13 C14 1.530(2) . ?
C13 C15 1.531(2) . ?
C16 C17 1.4043(19) . ?
C16 C21 1.3969(19) . ?
C17 C18 1.3954(19) . ?
C17 C22 1.515(2) . ?
C18 C19 1.386(2) . ?
C19 C20 1.378(2) . ?
C20 C21 1.3987(18) . ?
C21 C25 1.5190(19) . ?
C22 C23 1.535(2) . ?
C22 C24 1.537(2) . ?
C25 C26 1.533(2) . ?
C25 C27 1.532(2) . ?
C29 C30 1.3447(19) . ?
C31 C32 1.4030(18) . ?
C31 C36 1.3984(18) . ?
C32 C33 1.3968(19) . ?
C32 C37 1.5165(19) . ?
C33 C34 1.385(2) . ?
C34 C35 1.386(2) . ?
C35 C36 1.394(2) . ?
C36 C40 1.516(2) . ?
C37 C38 1.528(2) . ?
C37 C39 1.529(2) . ?
C40 C41 1.522(3) . ?
C40 C42 1.522(3) . ?
C43 C44 1.4063(19) . ?
C43 C48 1.4034(18) . ?
C44 C45 1.3955(19) . ?
C44 C49 1.5166(18) . ?
C45 C46 1.387(2) . ?
C46 C47 1.379(2) . ?
C47 C48 1.398(2) . ?
C48 C52 1.516(2) . ?
C49 C50 1.530(2) . ?
C49 C51 1.535(2) . ?
C52 C53 1.534(2) . ?
C52 C54 1.525(2) . ?
F1 C69 1.3320(19) . ?
F2 C69 1.3453(19) . ?
F3 C69 1.3365(18) . ?
F4 C70 1.3394(18) . ?
F5 C70 1.3472(19) . ?
F6 C70 1.337(2) . ?
F7 C62 1.333(2) . ?
F8 C62 1.3312(17) . ?
F9 C62 1.3334(18) . ?
F10 C61 1.3370(17) . ?
F11 C61 1.3400(17) . ?
F12 C61 1.3377(18) . ?
F13 C77 1.3469(16) . ?
F14 C77 1.3331(16) . ?
F15 C77 1.3451(17) . ?
F16 C78 1.3350(17) . ?
F17 C78 1.3327(18) . ?
F18 C78 1.3470(19) . ?
F19 C85 1.3363(19) . ?
F20 C85 1.340(2) . ?
F21 C85 1.335(2) . ?
F22 C86 1.3313(18) . ?
F23 C86 1.332(2) . ?
F24 C86 1.3187(19) . ?
C55 C56 1.4075(17) . ?
C55 C60 1.3978(18) . ?
C55 B1 1.6407(18) . ?
C56 C57 1.3892(17) . ?
C57 C58 1.3927(19) . ?
C57 C61 1.4994(18) . ?
C58 C59 1.3852(19) . ?
C59 C60 1.3981(17) . ?
C59 C62 1.5027(19) . ?
C63 C64 1.4040(18) . ?
C63 C68 1.3994(17) . ?
C63 B1 1.6462(19) . ?
C64 C65 1.3928(19) . ?
C65 C66 1.3884(19) . ?
C65 C69 1.4960(19) . ?
C66 C67 1.3832(19) . ?
C67 C68 1.3929(18) . ?
C67 C70 1.4977(19) . ?
C71 C72 1.4021(17) . ?
C71 C76 1.4077(18) . ?
C71 B1 1.6436(19) . ?
C72 C73 1.3957(17) . ?
C73 C74 1.3824(18) . ?
C73 C77 1.4968(18) . ?
C74 C75 1.3894(19) . ?
C75 C76 1.3951(18) . ?
C75 C78 1.4994(19) . ?
C79 C80 1.4066(17) . ?
C79 C84 1.3994(18) . ?
C79 B1 1.6477(19) . ?
C80 C81 1.3907(19) . ?
C81 C82 1.388(2) . ?
C81 C85 1.4981(19) . ?
C82 C83 1.3871(19) . ?
C83 C84 1.3941(18) . ?
C83 C86 1.4970(19) . ?
Cl1 C87 1.7472(17) . ?
Cl2 C87 1.7508(17) . ?
Cl3 C88 1.758(2) . ?
Cl4 C88 1.766(2) . ?
