#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101690.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_4101690
loop_
_publ_author_name
'Grapperhaus, Craig A.'
'Ouch, Kagna'
'Mashuta, Mark S.'
_publ_contact_author_address
;
Department of Chemistry
University of Louisville
2320 So. Brook St.
Louisville
KY 40292
USA
;
_publ_contact_author_email       craig.grapperhaus@louisville.edu
_publ_contact_author_fax         502-852-8149
_publ_contact_author_name        'Craig A. Grapperhaus'
_publ_contact_author_phone       502-852-5932
_publ_section_title
;
 Redox-regulated ethylene binding to a rhenium-thiolate complex.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              64
_journal_page_last               65
_journal_paper_doi               10.1021/ja8086483
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
;
  2(C56 H46 P3 Re S3), 1(C6 H5 Cl), 0.5(C6 H4 Cl),
  0.75(C6 H5 Cl), 0.75(C6 Cl), 5(F6 P) 
;
_chemical_formula_sum            'C130 H102.75 Cl3 F30 P11 Re2 S6'
_chemical_formula_weight         3046.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.182(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.009(18)
_cell_length_b                   22.577(18)
_cell_length_c                   43.99(3)
_cell_measurement_reflns_used    12320
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.238
_cell_volume                     28643(3)
_computing_cell_refinement       'SAINT 6.36 (Bruker, 2002)'
_computing_data_collection       'SMART 5.628 (Bruker, 2002)'
_computing_data_reduction        'SAINT 6.36 (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL 6.14 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.14 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.073
_diffrn_reflns_av_sigmaI/netI    0.133
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            102955
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.26
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Absorption correction was based upon symmetry equivalent and
repeated intensity measurements using the program SADABS
(Sheldrick, 2001).
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             12144
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.956
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         25529
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0718P)²+8.6425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1969
_reflns_number_gt                14619
_reflns_number_total             25529
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja8086483_si_002.cif
_cod_data_source_block           cag137
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        28643(35)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum
;
C130 H102.75 Cl3 F30 P11 Re2 S6 
;
_cod_database_code               4101690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.556373(14) 0.329299(16) 0.130852(9) 0.01971(12) Uani 1 1 d . . .
Re2 Re 0.648026(15) 0.824020(17) 0.149567(9) 0.02422(13) Uani 1 1 d . . .
S1 S 0.59136(9) 0.36557(11) 0.09274(6) 0.0266(6) Uani 1 1 d . . .
S2 S 0.62919(9) 0.33697(10) 0.16377(6) 0.0234(6) Uani 1 1 d . . .
S3 S 0.52386(9) 0.30392(10) 0.17788(6) 0.0224(6) Uani 1 1 d . . .
S4 S 0.72440(10) 0.81346(11) 0.15725(6) 0.0308(7) Uani 1 1 d . . .
S5 S 0.64698(11) 0.84515(11) 0.20357(6) 0.0323(7) Uani 1 1 d . . .
S6 S 0.56383(10) 0.82391(11) 0.14990(6) 0.0289(6) Uani 1 1 d . . .
P1 P 0.48815(9) 0.32654(11) 0.09402(6) 0.0218(6) Uani 1 1 d . . .
P2 P 0.57814(10) 0.22416(11) 0.13090(6) 0.0234(6) Uani 1 1 d . . .
P3 P 0.53352(9) 0.42847(11) 0.14726(6) 0.0232(6) Uani 1 1 d . . .
P4 P 0.65970(10) 0.80110(11) 0.09735(6) 0.0262(7) Uani 1 1 d . . .
P5 P 0.63893(10) 0.93135(11) 0.14507(6) 0.0283(7) Uani 1 1 d . . .
P6 P 0.63656(10) 0.71840(11) 0.16000(6) 0.0245(6) Uani 1 1 d . . .
C1 C 0.5498(4) 0.3890(4) 0.0628(2) 0.0284(11) Uani 1 1 d . . .
C2 C 0.5659(4) 0.4202(4) 0.0391(2) 0.0284(11) Uani 1 1 d . . .
H2 H 0.5975 0.4317 0.0401 0.034 Uiso 1 1 calc R . .
C3 C 0.5348(4) 0.4346(4) 0.0138(2) 0.0284(11) Uani 1 1 d . . .
H3 H 0.5457 0.4542 -0.0031 0.034 Uiso 1 1 calc R . .
C4 C 0.4887(4) 0.4207(4) 0.0132(2) 0.0284(11) Uani 1 1 d . . .
H4 H 0.4677 0.4333 -0.0037 0.034 Uiso 1 1 calc R . .
C5 C 0.4720(4) 0.3884(4) 0.0368(2) 0.0284(11) Uani 1 1 d . . .
H5 H 0.4403 0.3771 0.0355 0.034 Uiso 1 1 calc R . .
C6 C 0.5026(4) 0.3730(4) 0.0626(2) 0.0284(11) Uani 1 1 d . . .
C7 C 0.6588(4) 0.2685(4) 0.1633(2) 0.0294(11) Uani 1 1 d . . .
C8 C 0.7047(4) 0.2650(4) 0.1761(2) 0.0294(11) Uani 1 1 d . . .
H8 H 0.7187 0.2983 0.1865 0.035 Uiso 1 1 calc R . .
C9 C 0.7306(4) 0.2132(4) 0.1738(2) 0.0294(11) Uani 1 1 d . . .
H9 H 0.7619 0.2116 0.1827 0.035 Uiso 1 1 calc R . .
C10 C 0.7103(4) 0.1639(4) 0.1586(2) 0.0294(11) Uani 1 1 d . . .
H10 H 0.7274 0.1283 0.1573 0.035 Uiso 1 1 calc R . .
C11 C 0.6645(4) 0.1679(4) 0.1454(2) 0.0294(11) Uani 1 1 d . . .
H11 H 0.6509 0.1352 0.1342 0.035 Uiso 1 1 calc R . .
C12 C 0.6379(4) 0.2195(4) 0.1482(2) 0.0294(11) Uani 1 1 d . . .
C13 C 0.4920(4) 0.3658(4) 0.1910(2) 0.0303(11) Uani 1 1 d . . .
C14 C 0.4649(4) 0.3559(5) 0.2141(2) 0.0303(11) Uani 1 1 d . . .
H14 H 0.4654 0.3187 0.2243 0.036 Uiso 1 1 calc R . .
C15 C 0.4365(4) 0.4017(4) 0.2223(2) 0.0303(11) Uani 1 1 d . . .
H15 H 0.4167 0.3956 0.2378 0.036 Uiso 1 1 calc R . .
C16 C 0.4369(4) 0.4548(4) 0.2082(2) 0.0303(11) Uani 1 1 d . . .
H16 H 0.4176 0.4858 0.2141 0.036 Uiso 1 1 calc R . .
C17 C 0.4650(4) 0.4645(5) 0.1853(2) 0.0303(11) Uani 1 1 d . . .
H17 H 0.4648 0.5024 0.1759 0.036 Uiso 1 1 calc R . .
C18 C 0.4934(4) 0.4205(4) 0.1755(2) 0.0303(11) Uani 1 1 d . . .
C19 C 0.4327(4) 0.3495(5) 0.1062(3) 0.0347(11) Uani 1 1 d . . .
C20 C 0.4212(4) 0.3248(5) 0.1334(3) 0.0347(11) Uani 1 1 d . . .
H20 H 0.4419 0.2976 0.1442 0.042 Uiso 1 1 calc R . .
C21 C 0.3796(4) 0.3392(4) 0.1450(3) 0.0347(11) Uani 1 1 d . . .
H21 H 0.3726 0.3230 0.1639 0.042 Uiso 1 1 calc R . .
C22 C 0.3492(4) 0.3769(5) 0.1288(3) 0.0347(11) Uani 1 1 d . . .
H22 H 0.3208 0.3869 0.1364 0.042 Uiso 1 1 calc R . .
C23 C 0.3595(4) 0.4004(5) 0.1017(3) 0.0347(11) Uani 1 1 d . . .
H23 H 0.3381 0.4265 0.0907 0.042 Uiso 1 1 calc R . .
C24 C 0.4002(4) 0.3870(4) 0.0901(3) 0.0347(11) Uani 1 1 d . . .
H24 H 0.4064 0.4032 0.0710 0.042 Uiso 1 1 calc R . .
C25 C 0.4713(4) 0.2591(5) 0.0720(3) 0.0383(12) Uani 1 1 d . . .
C26 C 0.4975(4) 0.2411(5) 0.0488(3) 0.0383(12) Uani 1 1 d . . .
H26 H 0.5242 0.2632 0.0450 0.046 Uiso 1 1 calc R . .
C27 C 0.4849(4) 0.1907(5) 0.0311(3) 0.0383(12) Uani 1 1 d . . .
H27 H 0.5026 0.1785 0.0153 0.046 Uiso 1 1 calc R . .
C28 C 0.4464(4) 0.1598(5) 0.0372(3) 0.0383(12) Uani 1 1 d . . .
H28 H 0.4370 0.1264 0.0249 0.046 Uiso 1 1 calc R . .
C29 C 0.4211(4) 0.1755(5) 0.0604(3) 0.0383(12) Uani 1 1 d . . .
H29 H 0.3955 0.1521 0.0650 0.046 Uiso 1 1 calc R . .
C30 C 0.4333(4) 0.2264(4) 0.0773(3) 0.0383(12) Uani 1 1 d . . .
H30 H 0.4149 0.2386 0.0928 0.046 Uiso 1 1 calc R . .
C31 C 0.5815(4) 0.1845(4) 0.0956(2) 0.0316(11) Uani 1 1 d . . .
C32 C 0.6100(4) 0.2059(5) 0.0737(2) 0.0316(11) Uani 1 1 d . . .
H32 H 0.6244 0.2435 0.0766 0.038 Uiso 1 1 calc R . .
C33 C 0.6169(4) 0.1727(4) 0.0485(2) 0.0316(11) Uani 1 1 d . . .
H33 H 0.6371 0.1866 0.0344 0.038 Uiso 1 1 calc R . .
C34 C 0.5946(4) 0.1192(4) 0.0435(2) 0.0316(11) Uani 1 1 d . . .
H34 H 0.5989 0.0968 0.0258 0.038 Uiso 1 1 calc R . .
C35 C 0.5663(4) 0.0981(5) 0.0639(2) 0.0316(11) Uani 1 1 d . . .
H35 H 0.5504 0.0616 0.0600 0.038 Uiso 1 1 calc R . .
C36 C 0.5608(4) 0.1293(4) 0.0899(2) 0.0316(11) Uani 1 1 d . . .
H36 H 0.5424 0.1129 0.1044 0.038 Uiso 1 1 calc R . .
C37 C 0.5458(4) 0.1776(4) 0.1541(3) 0.0347(11) Uani 1 1 d . . .
C38 C 0.5662(4) 0.1487(4) 0.1805(2) 0.0347(11) Uani 1 1 d . . .
H38 H 0.5988 0.1505 0.1860 0.042 Uiso 1 1 calc R . .
C39 C 0.5382(4) 0.1175(4) 0.1984(3) 0.0347(11) Uani 1 1 d . . .
H39 H 0.5525 0.0972 0.2158 0.042 Uiso 1 1 calc R . .
C40 C 0.4915(4) 0.1144(4) 0.1922(2) 0.0347(11) Uani 1 1 d . . .
H40 H 0.4735 0.0924 0.2050 0.042 Uiso 1 1 calc R . .
C41 C 0.4701(4) 0.1447(4) 0.1662(2) 0.0347(11) Uani 1 1 d . . .
H41 H 0.4374 0.1444 0.1618 0.042 Uiso 1 1 calc R . .
C42 C 0.4973(4) 0.1746(4) 0.1474(3) 0.0347(11) Uani 1 1 d . . .
H42 H 0.4831 0.1937 0.1295 0.042 Uiso 1 1 calc R . .
C43 C 0.5092(4) 0.4814(4) 0.1189(2) 0.0294(11) Uani 1 1 d . . .
C44 C 0.4626(4) 0.4932(4) 0.1144(2) 0.0294(11) Uani 1 1 d . . .
H44 H 0.4422 0.4732 0.1265 0.035 Uiso 1 1 calc R . .
C45 C 0.4441(4) 0.5342(4) 0.0922(2) 0.0294(11) Uani 1 1 d . . .
H45 H 0.4117 0.5419 0.0894 0.035 Uiso 1 1 calc R . .
C46 C 0.4737(4) 0.5630(4) 0.0747(2) 0.0294(11) Uani 1 1 d . . .
H46 H 0.4617 0.5911 0.0599 0.035 Uiso 1 1 calc R . .
C47 C 0.5214(4) 0.5512(4) 0.0787(2) 0.0294(11) Uani 1 1 d . . .
H47 H 0.5416 0.5710 0.0664 0.035 Uiso 1 1 calc R . .
C48 C 0.5390(4) 0.5101(4) 0.1006(2) 0.0294(11) Uani 1 1 d . . .
H48 H 0.5712 0.5016 0.1032 0.035 Uiso 1 1 calc R . .
C49 C 0.5815(4) 0.4697(4) 0.1682(3) 0.0364(12) Uani 1 1 d . . .
C50 C 0.5771(4) 0.4946(4) 0.1967(3) 0.0364(12) Uani 1 1 d . . .
H50 H 0.5487 0.4909 0.2054 0.044 Uiso 1 1 calc R . .
C51 C 0.6140(4) 0.5251(4) 0.2124(3) 0.0364(12) Uani 1 1 d . . .
H51 H 0.6112 0.5405 0.2322 0.044 Uiso 1 1 calc R . .
C52 C 0.6554(4) 0.5330(4) 0.1991(3) 0.0364(12) Uani 1 1 d . . .
H52 H 0.6800 0.5555 0.2095 0.044 Uiso 1 1 calc R . .
C53 C 0.6605(4) 0.5084(4) 0.1712(3) 0.0364(12) Uani 1 1 d . . .
H53 H 0.6889 0.5132 0.1625 0.044 Uiso 1 1 calc R . .
C54 C 0.6240(4) 0.4761(4) 0.1553(3) 0.0364(12) Uani 1 1 d . . .
H54 H 0.6277 0.4587 0.1360 0.044 Uiso 1 1 calc R . .
C55 C 0.6121(4) 0.3386(4) 0.2033(2) 0.031(3) Uani 1 1 d . . .
H55A H 0.6393 0.3282 0.2179 0.037 Uiso 1 1 calc R . .
H55B H 0.6025 0.3794 0.2080 0.037 Uiso 1 1 calc R . .
C56 C 0.5732(4) 0.2967(4) 0.2073(2) 0.030(3) Uani 1 1 d . . .
H56A H 0.5623 0.3037 0.2276 0.036 Uiso 1 1 calc R . .
H56B H 0.5851 0.2556 0.2071 0.036 Uiso 1 1 calc R . .
C57 C 0.7440(4) 0.7682(5) 0.1284(3) 0.0437(13) Uani 1 1 d . . .
C58 C 0.7878(4) 0.7427(5) 0.1335(3) 0.0437(13) Uani 1 1 d . . .
H58 H 0.8059 0.7483 0.1526 0.052 Uiso 1 1 calc R . .
C59 C 0.8052(4) 0.7088(5) 0.1108(3) 0.0437(13) Uani 1 1 d . . .
H59 H 0.8350 0.6910 0.1141 0.052 Uiso 1 1 calc R . .
C60 C 0.7781(4) 0.7018(5) 0.0834(3) 0.0437(13) Uani 1 1 d . . .
H60 H 0.7898 0.6792 0.0677 0.052 Uiso 1 1 calc R . .
C61 C 0.7332(4) 0.7271(5) 0.0776(3) 0.0437(13) Uani 1 1 d . . .
H61 H 0.7154 0.7214 0.0584 0.052 Uiso 1 1 calc R . .
C62 C 0.7152(4) 0.7610(5) 0.1008(3) 0.0437(13) Uani 1 1 d . . .
C63 C 0.6464(4) 0.9247(5) 0.2085(3) 0.0430(13) Uani 1 1 d . . .
C64 C 0.6459(4) 0.9470(5) 0.2379(3) 0.0430(13) Uani 1 1 d . . .
H64 H 0.6443 0.9210 0.2547 0.052 Uiso 1 1 calc R . .
C65 C 0.6478(4) 1.0077(5) 0.2424(3) 0.0430(13) Uani 1 1 d . . .
H65 H 0.6479 1.0233 0.2625 0.052 Uiso 1 1 calc R . .
C66 C 0.6497(4) 1.0461(5) 0.2179(2) 0.0430(13) Uani 1 1 d . . .
H66 H 0.6504 1.0877 0.2212 0.052 Uiso 1 1 calc R . .
C67 C 0.6506(4) 1.0234(5) 0.1883(3) 0.0430(13) Uani 1 1 d . . .
H67 H 0.6540 1.0490 0.1715 0.052 Uiso 1 1 calc R . .
C68 C 0.6463(4) 0.9613(5) 0.1840(3) 0.0430(13) Uani 1 1 d . . .
C69 C 0.5749(4) 0.7025(5) 0.1551(3) 0.0346(12) Uani 1 1 d . . .
C70 C 0.5570(4) 0.6443(5) 0.1542(2) 0.0346(12) Uani 1 1 d . . .
H70 H 0.5775 0.6115 0.1572 0.042 Uiso 1 1 calc R . .
C71 C 0.5098(4) 0.6352(5) 0.1490(2) 0.0346(12) Uani 1 1 d . . .
H71 H 0.4979 0.5959 0.1486 0.042 Uiso 1 1 calc R . .
C72 C 0.4792(4) 0.6825(4) 0.1443(2) 0.0346(12) Uani 1 1 d . . .
H72 H 0.4469 0.6753 0.1405 0.042 Uiso 1 1 calc R . .
C73 C 0.4959(4) 0.7402(5) 0.1450(2) 0.0346(12) Uani 1 1 d . . .
H73 H 0.4753 0.7728 0.1416 0.042 Uiso 1 1 calc R . .
C74 C 0.5435(4) 0.7489(5) 0.1506(3) 0.0346(12) Uani 1 1 d . . .
C75 C 0.6145(5) 0.7604(6) 0.0735(3) 0.0619(17) Uani 1 1 d . . .
C76 C 0.6218(5) 0.7226(6) 0.0511(3) 0.0619(17) Uani 1 1 d . . .
H76 H 0.6527 0.7120 0.0482 0.074 Uiso 1 1 calc R . .
C77 C 0.5851(5) 0.6981(6) 0.0314(3) 0.0619(17) Uani 1 1 d . . .
H77 H 0.5920 0.6753 0.0143 0.074 Uiso 1 1 calc R . .
C78 C 0.5427(5) 0.7058(6) 0.0361(3) 0.0619(17) Uani 1 1 d . . .
H78 H 0.5184 0.6874 0.0234 0.074 Uiso 1 1 calc R . .
C79 C 0.5334(5) 0.7406(6) 0.0597(3) 0.0619(17) Uani 1 1 d . . .
H79 H 0.5023 0.7464 0.0640 0.074 Uiso 1 1 calc R . .
C80 C 0.5700(5) 0.7682(6) 0.0776(3) 0.0619(17) Uani 1 1 d . . .
H80 H 0.5628 0.7939 0.0935 0.074 Uiso 1 1 calc R . .
C81 C 0.6735(4) 0.8601(5) 0.0714(2) 0.0345(11) Uani 1 1 d . . .
C82 C 0.7184(4) 0.8849(5) 0.0741(2) 0.0345(11) Uani 1 1 d . . .
H82 H 0.7410 0.8712 0.0897 0.041 Uiso 1 1 calc R . .
C83 C 0.7300(4) 0.9292(5) 0.0542(2) 0.0345(11) Uani 1 1 d . . .
H83 H 0.7605 0.9450 0.0564 0.041 Uiso 1 1 calc R . .
C84 C 0.6980(4) 0.9502(5) 0.0315(2) 0.0345(11) Uani 1 1 d . . .
H84 H 0.7064 0.9794 0.0175 0.041 Uiso 1 1 calc R . .
C85 C 0.6522(4) 0.9274(5) 0.0292(2) 0.0345(11) Uani 1 1 d . . .
H85 H 0.6291 0.9436 0.0145 0.041 Uiso 1 1 calc R . .
C86 C 0.6404(4) 0.8817(5) 0.0481(2) 0.0345(11) Uani 1 1 d . . .
H86 H 0.6102 0.8650 0.0454 0.041 Uiso 1 1 calc R . .
C87 C 0.6796(4) 0.9764(5) 0.1259(3) 0.0421(13) Uani 1 1 d . . .
C88 C 0.7253(4) 0.9733(5) 0.1366(3) 0.0421(13) Uani 1 1 d . . .
H88 H 0.7351 0.9457 0.1523 0.051 Uiso 1 1 calc R . .
C89 C 0.7584(4) 1.0100(5) 0.1249(3) 0.0421(13) Uani 1 1 d . . .
H89 H 0.7899 1.0085 0.1333 0.051 Uiso 1 1 calc R . .
C90 C 0.7445(4) 1.0477(5) 0.1015(3) 0.0421(13) Uani 1 1 d . . .
H90 H 0.7666 1.0705 0.0921 0.051 Uiso 1 1 calc R . .
C91 C 0.6961(4) 1.0525(5) 0.0912(3) 0.0421(13) Uani 1 1 d . . .
H91 H 0.6856 1.0811 0.0761 0.051 Uiso 1 1 calc R . .
C92 C 0.6647(4) 1.0153(5) 0.1031(3) 0.0421(13) Uani 1 1 d . . .
H92 H 0.6328 1.0168 0.0955 0.051 Uiso 1 1 calc R . .
C93 C 0.5810(4) 0.9552(5) 0.1298(3) 0.0353(11) Uani 1 1 d . . .
C94 C 0.5641(4) 0.9368(5) 0.1005(2) 0.0353(11) Uani 1 1 d . . .
H94 H 0.5836 0.9141 0.0889 0.042 Uiso 1 1 calc R . .
C95 C 0.5199(4) 0.9503(4) 0.0877(3) 0.0353(11) Uani 1 1 d . . .
H95 H 0.5092 0.9373 0.0677 0.042 Uiso 1 1 calc R . .
C96 C 0.4908(4) 0.9836(5) 0.1047(2) 0.0353(11) Uani 1 1 d . . .
H96 H 0.4603 0.9933 0.0959 0.042 Uiso 1 1 calc R . .
C97 C 0.5058(4) 1.0026(4) 0.1341(2) 0.0353(11) Uani 1 1 d . . .
H97 H 0.4859 1.0247 0.1456 0.042 Uiso 1 1 calc R . .
C98 C 0.5516(4) 0.9882(4) 0.1467(3) 0.0353(11) Uani 1 1 d . . .
H98 H 0.5625 1.0011 0.1668 0.042 Uiso 1 1 calc R . .
C99 C 0.6609(4) 0.6609(5) 0.1376(3) 0.0410(12) Uani 1 1 d . . .
C100 C 0.6360(4) 0.6375(5) 0.1117(3) 0.0410(12) Uani 1 1 d . . .
H100 H 0.6052 0.6508 0.1060 0.049 Uiso 1 1 calc R . .
C101 C 0.6554(4) 0.5945(5) 0.0936(3) 0.0410(12) Uani 1 1 d . . .
H101 H 0.6376 0.5784 0.0761 0.049 Uiso 1 1 calc R . .
C102 C 0.7010(4) 0.5759(5) 0.1016(3) 0.0410(12) Uani 1 1 d . . .
H102 H 0.7144 0.5476 0.0892 0.049 Uiso 1 1 calc R . .
C103 C 0.7269(4) 0.5976(5) 0.1271(3) 0.0410(12) Uani 1 1 d . . .
H103 H 0.7576 0.5839 0.1326 0.049 Uiso 1 1 calc R . .
C104 C 0.7073(4) 0.6400(5) 0.1448(3) 0.0410(12) Uani 1 1 d . . .
H104 H 0.7255 0.6556 0.1623 0.049 Uiso 1 1 calc R . .
C105 C 0.6555(4) 0.6975(4) 0.1999(2) 0.028(3) Uani 1 1 d . . .
C106 C 0.6235(4) 0.6747(4) 0.2185(2) 0.030(3) Uani 1 1 d . . .
H106 H 0.5919 0.6697 0.2106 0.036 Uiso 1 1 calc R . .
C107 C 0.6386(4) 0.6593(4) 0.2485(3) 0.037(3) Uani 1 1 d . . .
H107 H 0.6169 0.6456 0.2617 0.045 Uiso 1 1 calc R . .
C108 C 0.6858(4) 0.6642(4) 0.2596(2) 0.033(3) Uani 1 1 d . . .
H108 H 0.6964 0.6515 0.2798 0.040 Uiso 1 1 calc R . .
C109 C 0.7170(4) 0.6878(4) 0.2409(3) 0.037(3) Uani 1 1 d . . .
H109 H 0.7489 0.6909 0.2482 0.044 Uiso 1 1 calc R . .
C110 C 0.7016(4) 0.7069(4) 0.2116(2) 0.030(3) Uani 1 1 d . . .
H110 H 0.7223 0.7262 0.1995 0.037 Uiso 1 1 calc R . .
C111 C 0.5880(4) 0.8278(5) 0.2121(2) 0.038(3) Uani 1 1 d . . .
H11A H 0.5850 0.7845 0.2147 0.046 Uiso 1 1 calc R . .
H11B H 0.5824 0.8470 0.2316 0.046 Uiso 1 1 calc R . .
C112 C 0.5522(4) 0.8482(4) 0.1875(2) 0.035(3) Uani 1 1 d . . .
H11C H 0.5507 0.8920 0.1878 0.042 Uiso 1 1 calc R . .
H11D H 0.5215 0.8329 0.1918 0.042 Uiso 1 1 calc R . .
C120 C 0.7648(2) 0.9176(3) 0.25426(14) 0.060(5) Uiso 0.75 1 d PG . .
C121 C 0.7674(2) 0.9755(3) 0.24403(16) 0.045(4) Uiso 0.75 1 d PG . .
H121 H 0.7529 1.0065 0.2541 0.054 Uiso 0.75 1 calc PR . .
C122 C 0.7911(2) 0.9882(3) 0.21905(16) 0.043(4) Uiso 0.75 1 d PG . .
H122 H 0.7929 1.0278 0.2120 0.051 Uiso 0.75 1 calc PR . .
C123 C 0.8122(2) 0.9429(3) 0.20430(15) 0.041(4) Uiso 0.75 1 d PG . .
H123 H 0.8285 0.9516 0.1872 0.049 Uiso 0.75 1 calc PR . .
C124 C 0.80962(18) 0.8850(2) 0.21453(14) 0.036(4) Uiso 0.75 1 d PG . .
H124 H 0.8241 0.8540 0.2044 0.043 Uiso 0.75 1 calc PR . .
C125 C 0.78590(19) 0.8723(2) 0.23951(13) 0.055(5) Uiso 0.75 1 d PG . .
H125 H 0.7841 0.8327 0.2465 0.066 Uiso 0.75 1 calc PR . .
C130 C 0.8761(2) 0.3204(2) 0.17596(15) 0.045(4) Uiso 0.75 1 d PG . .
C131 C 0.90849(19) 0.3664(2) 0.17772(15) 0.030(3) Uiso 0.75 1 d PG . .
H131 H 0.9202 0.3821 0.1971 0.037 Uiso 0.75 1 calc PR . .
C132 C 0.92358(18) 0.3895(2) 0.15103(16) 0.060(5) Uiso 0.75 1 d PG . .
H132 H 0.9456 0.4208 0.1522 0.071 Uiso 0.75 1 calc PR . .
C133 C 0.90630(19) 0.3665(2) 0.12257(15) 0.095(7) Uiso 0.75 1 d PG . .
H133 H 0.9166 0.3822 0.1044 0.114 Uiso 0.75 1 calc PR . .
C134 C 0.87393(19) 0.3205(2) 0.12080(15) 0.114(9) Uiso 0.75 1 d PG . .
H134 H 0.8622 0.3049 0.1015 0.137 Uiso 0.75 1 calc PR . .
C135 C 0.8588(2) 0.2974(2) 0.14749(15) 0.085(7) Uiso 0.75 1 d PG . .
H135 H 0.8368 0.2661 0.1463 0.103 Uiso 0.75 1 calc PR . .
C140 C 0.7329(2) 0.2353(3) 0.05262(17) 0.043(6) Uiso 0.50 1 d PGD . .
C141 C 0.7486(2) 0.2401(3) 0.08342(17) 0.049(7) Uiso 0.50 1 d PG . .
H141 H 0.7654 0.2085 0.0936 0.059 Uiso 0.50 1 calc PR . .
C142 C 0.7399(2) 0.2912(2) 0.09937(15) 0.027(5) Uiso 0.50 1 d PG . .
H142 H 0.7507 0.2945 0.1205 0.032 Uiso 0.50 1 calc PR . .
C143 C 0.7154(2) 0.3375(2) 0.08451(15) 0.034(5) Uiso 0.50 1 d PGD . .
C144 C 0.6996(2) 0.3327(3) 0.05370(16) 0.023(5) Uiso 0.50 1 d PG . .
H144 H 0.6828 0.3643 0.0435 0.028 Uiso 0.50 1 calc PR . .
C145 C 0.7083(2) 0.2816(3) 0.03776(17) 0.054(7) Uiso 0.50 1 d PG . .
H145 H 0.6975 0.2783 0.0167 0.065 Uiso 0.50 1 calc PR . .
C150 C 0.4999(3) 0.6462(3) 0.2501(2) 0.032(4) Uiso 1 2 d SG . .
C151 C 0.4766(2) 0.6840(3) 0.2279(2) 0.038(7) Uiso 0.50 1 d PG . .
C152 C 0.4806(2) 0.7452(3) 0.2316(2) 0.033(5) Uiso 0.50 1 d PG . .
C153 C 0.5074(3) 0.7686(3) 0.2570(2) 0.040(6) Uiso 0.50 1 d PG . .
C154 C 0.5301(3) 0.7308(3) 0.2787(2) 0.048(7) Uiso 0.50 1 d PG . .
C155 C 0.5262(3) 0.6696(3) 0.2751(2) 0.039(7) Uiso 0.50 1 d PG . .
Cl1 Cl 0.7430(2) 0.9036(3) 0.28914(16) 0.111(2) Uiso 0.75 1 d P . .
Cl2 Cl 0.85273(16) 0.2957(2) 0.20801(11) 0.0618(13) Uiso 0.75 1 d P . .
Cl4 Cl 0.5000 0.5706(2) 0.2500 0.0762(16) Uiso 1 2 d S . .
Cl3A Cl 0.7445(6) 0.1649(6) 0.0345(4) 0.086(5) Uiso 0.25 1 d PD . .
Cl3B Cl 0.7149(4) 0.3966(5) 0.1112(3) 0.048(3) Uiso 0.25 1 d PD . .
P7 P 0.34297(16) 0.4720(2) -0.00120(10) 0.0806(12) Uani 1 1 d . . .
F1 F 0.3061(4) 0.4323(6) -0.0210(3) 0.1331(17) Uani 1 1 d . . .
F2 F 0.3815(4) 0.5092(5) 0.0192(3) 0.1331(17) Uani 1 1 d . . .
F3 F 0.3321(4) 0.5236(6) -0.0241(3) 0.1331(17) Uani 1 1 d . . .
F4 F 0.3550(4) 0.4157(5) 0.0213(3) 0.1331(17) Uani 1 1 d . . .
F5 F 0.3039(4) 0.4937(5) 0.0174(3) 0.1331(17) Uani 1 1 d . . .
F6 F 0.3830(4) 0.4506(5) -0.0208(3) 0.1331(17) Uani 1 1 d . . .
P8 P 0.86499(19) 0.0967(2) 0.16334(14) 0.0993(17) Uani 1 1 d . . .
F7 F 0.8614(4) 0.1176(5) 0.1299(3) 0.1246(16) Uani 1 1 d . . .
F8 F 0.8765(4) 0.0760(5) 0.1982(3) 0.1246(16) Uani 1 1 d . . .
F9 F 0.8137(4) 0.1029(5) 0.1686(3) 0.1246(16) Uani 1 1 d . . .
F10 F 0.9189(4) 0.0902(5) 0.1646(3) 0.1246(16) Uani 1 1 d . . .
F11 F 0.8635(3) 0.0341(5) 0.1513(3) 0.1246(16) Uani 1 1 d . . .
F12 F 0.8730(4) 0.1632(5) 0.1730(3) 0.1246(16) Uani 1 1 d . . .
P9 P 0.35873(10) 0.20166(13) 0.22371(7) 0.0335(7) Uani 1 1 d . . .
F13 F 0.3331(2) 0.1395(3) 0.22160(15) 0.0553(8) Uani 1 1 d . . .
F14 F 0.3836(2) 0.2658(3) 0.22628(16) 0.0553(8) Uani 1 1 d . . .
F15 F 0.3462(2) 0.2089(3) 0.25815(16) 0.0553(8) Uani 1 1 d . . .
F16 F 0.3714(2) 0.1950(3) 0.18880(16) 0.0553(8) Uani 1 1 d . . .
F17 F 0.3115(2) 0.2330(3) 0.21082(16) 0.0553(8) Uani 1 1 d . . .
F18 F 0.4071(2) 0.1716(3) 0.23598(16) 0.0553(8) Uani 1 1 d . . .
P10 P 0.5000 0.9670(3) 0.2500 0.0806(12) Uani 1 2 d S . .
F19 F 0.4609(4) 0.9163(4) 0.2439(2) 0.108(2) Uani 1 1 d . . .
F20 F 0.5100(4) 0.9676(4) 0.2150(2) 0.108(2) Uani 1 1 d . . .
F21 F 0.4607(4) 1.0162(4) 0.2428(2) 0.108(2) Uani 1 1 d . . .
P11 P 0.5000 1.0000 0.0000 0.0471(13) Uani 1 2 d S . .
F22 F 0.4855(2) 0.9322(3) 0.00727(15) 0.0539(19) Uani 1 1 d . . .
F23 F 0.4790(2) 1.0206(3) 0.03056(15) 0.0497(18) Uani 1 1 d . . .
F24 F 0.5498(2) 0.9904(3) 0.01893(15) 0.0513(19) Uani 1 1 d . . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
S1 Re1 P1 84.88(10) . . no
S1 Re1 S3 170.00(9) . . no
P1 Re1 S3 101.50(10) . . no
S1 Re1 S2 89.14(10) . . no
P1 Re1 S2 174.01(9) . . no
S3 Re1 S2 84.37(10) . . no
S1 Re1 P2 102.70(10) . . no
P1 Re1 P2 99.64(9) . . no
S3 Re1 P2 83.96(9) . . no
S2 Re1 P2 82.05(9) . . no
S1 Re1 P3 92.61(10) . . no
P1 Re1 P3 89.60(9) . . no
S3 Re1 P3 79.85(9) . . no
S2 Re1 P3 90.27(9) . . no
P2 Re1 P3 162.70(9) . . no
S4 Re2 P4 83.21(10) . . no
S4 Re2 S5 89.40(10) . . no
P4 Re2 S5 172.60(10) . . no
S4 Re2 P5 102.50(10) . . no
P4 Re2 P5 99.24(9) . . no
S5 Re2 P5 82.62(9) . . no
S4 Re2 S6 168.98(10) . . no
P4 Re2 S6 104.37(10) . . no
S5 Re2 S6 82.90(10) . . no
P5 Re2 S6 84.39(9) . . no
S4 Re2 P6 91.17(9) . . no
P4 Re2 P6 90.31(9) . . no
S5 Re2 P6 89.53(9) . . no
P5 Re2 P6 164.11(10) . . no
S6 Re2 P6 80.93(9) . . no
C1 S1 Re1 110.2(4) . . no
C7 S2 C55 102.0(5) . . no
C7 S2 Re1 108.8(4) . . no
C55 S2 Re1 104.8(3) . . no
C13 S3 C56 103.4(5) . . no
C13 S3 Re1 110.3(4) . . no
C56 S3 Re1 106.1(4) . . no
C57 S4 Re2 110.2(4) . . no
C63 S5 C111 99.5(5) . . no
C63 S5 Re2 108.2(4) . . no
C111 S5 Re2 105.6(4) . . no
C74 S6 C112 100.0(5) . . no
C74 S6 Re2 109.4(4) . . no
C112 S6 Re2 106.9(4) . . no
C6 P1 C19 110.0(5) . . no
C6 P1 C25 98.4(5) . . no
C19 P1 C25 101.3(5) . . no
C6 P1 Re1 104.8(4) . . no
C19 P1 Re1 118.6(4) . . no
C25 P1 Re1 121.7(4) . . no
C37 P2 C31 106.1(5) . . no
C37 P2 C12 105.1(5) . . no
C31 P2 C12 101.2(5) . . no
C37 P2 Re1 114.6(4) . . no
C31 P2 Re1 121.1(3) . . no
C12 P2 Re1 106.8(3) . . no
C18 P3 C43 107.9(5) . . no
C18 P3 C49 102.4(5) . . no
C43 P3 C49 103.2(5) . . no
C18 P3 Re1 109.0(3) . . no
C43 P3 Re1 119.6(3) . . no
C49 P3 Re1 113.2(4) . . no
C81 P4 C62 99.3(5) . . no
C81 P4 C75 101.5(6) . . no
C62 P4 C75 111.4(6) . . no
C81 P4 Re2 120.1(4) . . no
C62 P4 Re2 103.8(4) . . no
C75 P4 Re2 119.1(5) . . no
C93 P5 C87 106.2(5) . . no
C93 P5 C68 104.3(5) . . no
C87 P5 C68 102.0(6) . . no
C93 P5 Re2 114.2(4) . . no
C87 P5 Re2 121.3(4) . . no
C68 P5 Re2 106.8(4) . . no
C69 P6 C99 103.2(5) . . no
C69 P6 C105 104.6(5) . . no
C99 P6 C105 103.9(5) . . no
C69 P6 Re2 108.7(3) . . no
C99 P6 Re2 121.6(4) . . no
C105 P6 Re2 113.1(3) . . no
C2 C1 C6 122.1(10) . . no
C2 C1 S1 117.1(8) . . no
C6 C1 S1 120.6(8) . . no
C1 C2 C3 118.6(10) . . no
C1 C2 H2 120.7 . . no
C3 C2 H2 120.7 . . no
C4 C3 C2 120.6(10) . . no
C4 C3 H3 119.7 . . no
C2 C3 H3 119.7 . . no
C3 C4 C5 121.2(10) . . no
C3 C4 H4 119.4 . . no
C5 C4 H4 119.4 . . no
C4 C5 C6 119.3(10) . . no
C4 C5 H5 120.4 . . no
C6 C5 H5 120.4 . . no
C5 C6 C1 117.9(9) . . no
C5 C6 P1 125.3(8) . . no
C1 C6 P1 116.4(8) . . no
C8 C7 C12 119.8(9) . . no
C8 C7 S2 119.4(8) . . no
C12 C7 S2 120.7(8) . . no
C7 C8 C9 121.2(10) . . no
C7 C8 H8 119.4 . . no
C9 C8 H8 119.4 . . no
C10 C9 C8 119.9(10) . . no
C10 C9 H9 120.0 . . no
C8 C9 H9 120.0 . . no
C9 C10 C11 118.8(9) . . no
C9 C10 H10 120.6 . . no
C11 C10 H10 120.6 . . no
C10 C11 C12 121.5(10) . . no
C10 C11 H11 119.3 . . no
C12 C11 H11 119.3 . . no
C7 C12 C11 118.8(10) . . no
C7 C12 P2 120.0(8) . . no
C11 C12 P2 121.1(8) . . no
C14 C13 C18 123.3(10) . . no
C14 C13 S3 117.7(8) . . no
C18 C13 S3 118.8(8) . . no
C13 C14 C15 118.1(10) . . no
C13 C14 H14 120.9 . . no
C15 C14 H14 120.9 . . no
C16 C15 C14 120.5(10) . . no
C16 C15 H15 119.8 . . no
C14 C15 H15 119.8 . . no
C15 C16 C17 120.7(10) . . no
C15 C16 H16 119.6 . . no
C17 C16 H16 119.6 . . no
C16 C17 C18 122.0(10) . . no
C16 C17 H17 119.0 . . no
C18 C17 H17 119.0 . . no
C17 C18 C13 115.3(10) . . no
C17 C18 P3 126.3(8) . . no
C13 C18 P3 118.3(8) . . no
C20 C19 C24 117.8(10) . . no
C20 C19 P1 116.0(8) . . no
C24 C19 P1 126.1(9) . . no
C19 C20 C21 121.2(10) . . no
C19 C20 H20 119.4 . . no
C21 C20 H20 119.4 . . no
C22 C21 C20 119.0(11) . . no
C22 C21 H21 120.5 . . no
C20 C21 H21 120.5 . . no
C21 C22 C23 120.4(11) . . no
C21 C22 H22 119.8 . . no
C23 C22 H22 119.8 . . no
C24 C23 C22 121.2(11) . . no
C24 C23 H23 119.4 . . no
C22 C23 H23 119.4 . . no
C23 C24 C19 120.4(11) . . no
C23 C24 H24 119.8 . . no
C19 C24 H24 119.8 . . no
C30 C25 C26 118.7(10) . . no
C30 C25 P1 122.1(9) . . no
C26 C25 P1 119.2(9) . . no
C25 C26 C27 120.6(11) . . no
C25 C26 H26 119.7 . . no
C27 C26 H26 119.7 . . no
C28 C27 C26 118.4(11) . . no
C28 C27 H27 120.8 . . no
C26 C27 H27 120.8 . . no
C27 C28 C29 122.0(11) . . no
C27 C28 H28 119.0 . . no
C29 C28 H28 119.0 . . no
C28 C29 C30 119.0(11) . . no
C28 C29 H29 120.5 . . no
C30 C29 H29 120.5 . . no
C25 C30 C29 121.2(11) . . no
C25 C30 H30 119.4 . . no
C29 C30 H30 119.4 . . no
C36 C31 C32 116.8(10) . . no
C36 C31 P2 122.5(8) . . no
C32 C31 P2 120.4(8) . . no
C33 C32 C31 120.7(10) . . no
C33 C32 H32 119.6 . . no
C31 C32 H32 119.6 . . no
C32 C33 C34 119.9(11) . . no
C32 C33 H33 120.1 . . no
C34 C33 H33 120.1 . . no
C35 C34 C33 120.6(10) . . no
C35 C34 H34 119.7 . . no
C33 C34 H34 119.7 . . no
C36 C35 C34 120.1(10) . . no
C36 C35 H35 119.9 . . no
C34 C35 H35 119.9 . . no
C35 C36 C31 121.7(11) . . no
C35 C36 H36 119.1 . . no
C31 C36 H36 119.1 . . no
C38 C37 C42 118.3(10) . . no
C38 C37 P2 122.8(9) . . no
C42 C37 P2 118.5(8) . . no
C39 C38 C37 119.1(11) . . no
C39 C38 H38 120.5 . . no
C37 C38 H38 120.5 . . no
C40 C39 C38 123.3(11) . . no
C40 C39 H39 118.4 . . no
C38 C39 H39 118.4 . . no
C39 C40 C41 118.5(10) . . no
C39 C40 H40 120.7 . . no
C41 C40 H40 120.7 . . no
C42 C41 C40 119.5(11) . . no
C42 C41 H41 120.3 . . no
C40 C41 H41 120.3 . . no
C41 C42 C37 121.3(11) . . no
C41 C42 H42 119.4 . . no
C37 C42 H42 119.4 . . no
C44 C43 C48 119.1(10) . . no
C44 C43 P3 122.1(8) . . no
C48 C43 P3 118.7(8) . . no
C43 C44 C45 121.6(10) . . no
C43 C44 H44 119.2 . . no
C45 C44 H44 119.2 . . no
C46 C45 C44 118.9(10) . . no
C46 C45 H45 120.6 . . no
C44 C45 H45 120.6 . . no
C45 C46 C47 120.6(10) . . no
C45 C46 H46 119.7 . . no
C47 C46 H46 119.7 . . no
C46 C47 C48 119.7(10) . . no
C46 C47 H47 120.2 . . no
C48 C47 H47 120.2 . . no
C43 C48 C47 120.1(10) . . no
C43 C48 H48 119.9 . . no
C47 C48 H48 119.9 . . no
C50 C49 C54 119.2(10) . . no
C50 C49 P3 121.3(9) . . no
C54 C49 P3 119.5(8) . . no
C51 C50 C49 120.5(12) . . no
C51 C50 H50 119.8 . . no
C49 C50 H50 119.8 . . no
C50 C51 C52 120.2(11) . . no
C50 C51 H51 119.9 . . no
C52 C51 H51 119.9 . . no
C53 C52 C51 120.2(10) . . no
C53 C52 H52 119.9 . . no
C51 C52 H52 119.9 . . no
C52 C53 C54 120.4(12) . . no
C52 C53 H53 119.8 . . no
C54 C53 H53 119.8 . . no
C53 C54 C49 119.6(11) . . no
C53 C54 H54 120.2 . . no
C49 C54 H54 120.2 . . no
C56 C55 S2 112.3(7) . . no
C56 C55 H55A 109.1 . . no
S2 C55 H55A 109.1 . . no
C56 C55 H55B 109.1 . . no
S2 C55 H55B 109.1 . . no
H55A C55 H55B 107.9 . . no
C55 C56 S3 113.6(7) . . no
C55 C56 H56A 108.8 . . no
S3 C56 H56A 108.9 . . no
C55 C56 H56B 108.9 . . no
S3 C56 H56B 108.8 . . no
H56A C56 H56B 107.7 . . no
C58 C57 C62 122.6(11) . . no
C58 C57 S4 118.8(9) . . no
C62 C57 S4 118.6(9) . . no
C57 C58 C59 120.4(12) . . no
C57 C58 H58 119.8 . . no
C59 C58 H58 119.8 . . no
C60 C59 C58 118.2(11) . . no
C60 C59 H59 120.9 . . no
C58 C59 H59 120.9 . . no
C59 C60 C61 122.5(11) . . no
C59 C60 H60 118.7 . . no
C61 C60 H60 118.7 . . no
C60 C61 C62 119.4(11) . . no
C60 C61 H61 120.3 . . no
C62 C61 H61 120.3 . . no
C57 C62 C61 116.8(11) . . no
C57 C62 P4 116.6(9) . . no
C61 C62 P4 126.5(9) . . no
C68 C63 C64 121.3(10) . . no
C68 C63 S5 120.6(8) . . no
C64 C63 S5 118.1(9) . . no
C65 C64 C63 119.1(11) . . no
C65 C64 H64 120.4 . . no
C63 C64 H64 120.4 . . no
C64 C65 C66 120.7(11) . . no
C64 C65 H65 119.6 . . no
C66 C65 H65 119.6 . . no
C65 C66 C67 120.0(10) . . no
C65 C66 H66 120.0 . . no
C67 C66 H66 120.0 . . no
C66 C67 C68 118.3(11) . . no
C66 C67 H67 120.8 . . no
C68 C67 H67 120.8 . . no
C63 C68 C67 120.2(10) . . no
C63 C68 P5 120.5(8) . . no
C67 C68 P5 119.3(9) . . no
C74 C69 C70 117.6(10) . . no
C74 C69 P6 119.4(8) . . no
C70 C69 P6 122.9(8) . . no
C71 C70 C69 120.0(10) . . no
C71 C70 H70 120.0 . . no
C69 C70 H70 120.0 . . no
C70 C71 C72 121.0(10) . . no
C70 C71 H71 119.5 . . no
C72 C71 H71 119.5 . . no
C73 C72 C71 120.3(11) . . no
C73 C72 H72 119.9 . . no
C71 C72 H72 119.9 . . no
C72 C73 C74 118.3(10) . . no
C72 C73 H73 120.9 . . no
C74 C73 H73 120.9 . . no
C69 C74 C73 122.8(10) . . no
C69 C74 S6 120.1(9) . . no
C73 C74 S6 117.0(8) . . no
C80 C75 C76 114.6(13) . . no
C80 C75 P4 119.9(10) . . no
C76 C75 P4 125.5(12) . . no
C75 C76 C77 122.2(14) . . no
C75 C76 H76 118.9 . . no
C77 C76 H76 118.9 . . no
C78 C77 C76 121.5(13) . . no
C78 C77 H77 119.2 . . no
C76 C77 H77 119.2 . . no
C77 C78 C79 118.6(14) . . no
C77 C78 H78 120.7 . . no
C79 C78 H78 120.7 . . no
C78 C79 C80 119.2(14) . . no
C78 C79 H79 120.4 . . no
C80 C79 H79 120.4 . . no
C75 C80 C79 123.5(13) . . no
C75 C80 H80 118.3 . . no
C79 C80 H80 118.3 . . no
C82 C81 C86 118.3(10) . . no
C82 C81 P4 119.9(8) . . no
C86 C81 P4 121.8(8) . . no
C83 C82 C81 121.0(11) . . no
C83 C82 H82 119.5 . . no
C81 C82 H82 119.5 . . no
C84 C83 C82 121.1(11) . . no
C84 C83 H83 119.5 . . no
C82 C83 H83 119.5 . . no
C83 C84 C85 118.7(10) . . no
C83 C84 H84 120.7 . . no
C85 C84 H84 120.7 . . no
C86 C85 C84 121.0(11) . . no
C86 C85 H85 119.5 . . no
C84 C85 H85 119.5 . . no
C85 C86 C81 119.9(11) . . no
C85 C86 H86 120.1 . . no
C81 C86 H86 120.1 . . no
C88 C87 C92 120.4(11) . . no
C88 C87 P5 117.7(9) . . no
C92 C87 P5 121.7(9) . . no
C87 C88 C89 121.4(11) . . no
C87 C88 H88 119.3 . . no
C89 C88 H88 119.3 . . no
C90 C89 C88 119.1(11) . . no
C90 C89 H89 120.5 . . no
C88 C89 H89 120.5 . . no
C89 C90 C91 119.1(11) . . no
C89 C90 H90 120.5 . . no
C91 C90 H90 120.5 . . no
C92 C91 C90 119.8(11) . . no
C92 C91 H91 120.1 . . no
C90 C91 H91 120.1 . . no
C87 C92 C91 119.9(11) . . no
C87 C92 H92 120.1 . . no
C91 C92 H92 120.1 . . no
C94 C93 C98 118.5(11) . . no
C94 C93 P5 118.2(9) . . no
C98 C93 P5 123.2(9) . . no
C95 C94 C93 122.1(11) . . no
C95 C94 H94 119.0 . . no
C93 C94 H94 119.0 . . no
C94 C95 C96 119.3(11) . . no
C94 C95 H95 120.3 . . no
C96 C95 H95 120.3 . . no
C97 C96 C95 120.9(11) . . no
C97 C96 H96 119.6 . . no
C95 C96 H96 119.6 . . no
C96 C97 C98 118.7(11) . . no
C96 C97 H97 120.6 . . no
C98 C97 H97 120.6 . . no
C93 C98 C97 120.5(10) . . no
C93 C98 H98 119.7 . . no
C97 C98 H98 119.7 . . no
C100 C99 C104 116.9(11) . . no
C100 C99 P6 121.3(9) . . no
C104 C99 P6 121.8(9) . . no
C99 C100 C101 121.5(12) . . no
C99 C100 H100 119.3 . . no
C101 C100 H100 119.3 . . no
C102 C101 C100 119.2(12) . . no
C102 C101 H101 120.4 . . no
C100 C101 H101 120.4 . . no
C103 C102 C101 121.3(11) . . no
C103 C102 H102 119.3 . . no
C101 C102 H102 119.3 . . no
C102 C103 C104 118.9(12) . . no
C102 C103 H103 120.5 . . no
C104 C103 H103 120.5 . . no
C103 C104 C99 122.2(12) . . no
C103 C104 H104 118.9 . . no
C99 C104 H104 118.9 . . no
C110 C105 C106 120.8(10) . . no
C110 C105 P6 119.2(8) . . no
C106 C105 P6 120.0(8) . . no
C107 C106 C105 119.0(10) . . no
C107 C106 H106 120.5 . . no
C105 C106 H106 120.5 . . no
C106 C107 C108 120.3(10) . . no
C106 C107 H107 119.8 . . no
C108 C107 H107 119.8 . . no
C109 C108 C107 119.6(10) . . no
C109 C108 H108 120.2 . . no
C107 C108 H108 120.2 . . no
C108 C109 C110 120.3(11) . . no
C108 C109 H109 119.8 . . no
C110 C109 H109 119.8 . . no
C105 C110 C109 119.7(10) . . no
C105 C110 H110 120.2 . . no
C109 C110 H110 120.2 . . no
C112 C111 S5 112.3(8) . . no
C112 C111 H11A 109.1 . . no
S5 C111 H11A 109.1 . . no
C112 C111 H11B 109.1 . . no
S5 C111 H11B 109.1 . . no
H11A C111 H11B 107.9 . . no
C111 C112 S6 112.7(8) . . no
C111 C112 H11C 109.0 . . no
S6 C112 H11C 109.0 . . no
C111 C112 H11D 109.0 . . no
S6 C112 H11D 109.0 . . no
H11C C112 H11D 107.8 . . no
C121 C120 C125 120.0 . . no
C121 C120 Cl1 119.5(3) . . no
C125 C120 Cl1 119.8(3) . . no
C122 C121 C120 120.0 . . no
C122 C121 H121 120.0 . . no
C120 C121 H121 120.0 . . no
C121 C122 C123 120.0 . . no
C121 C122 H122 120.0 . . no
C123 C122 H122 120.0 . . no
C124 C123 C122 120.0 . . no
C124 C123 H123 120.0 . . no
C122 C123 H123 120.0 . . no
C123 C124 C125 120.0 . . no
C123 C124 H124 120.0 . . no
C125 C124 H124 120.0 . . no
C120 C125 C124 120.0 . . no
C120 C125 H125 120.0 . . no
C124 C125 H125 120.0 . . no
C131 C130 C135 120.0 . . no
C131 C130 Cl2 121.1(3) . . no
C135 C130 Cl2 118.6(3) . . no
C130 C131 C132 120.0 . . no
C130 C131 H131 120.0 . . no
C132 C131 H131 120.0 . . no
C133 C132 C131 120.0 . . no
C133 C132 H132 120.0 . . no
C131 C132 H132 120.0 . . no
C132 C133 C134 120.0 . . no
C132 C133 H133 120.0 . . no
C134 C133 H133 120.0 . . no
C135 C134 C133 120.0 . . no
C135 C134 H134 120.0 . . no
C133 C134 H134 120.0 . . no
C134 C135 C130 120.0 . . no
C134 C135 H135 120.0 . . no
C130 C135 H135 120.0 . . no
C141 C140 C145 120.0 . . no
C141 C140 Cl3A 115.9(6) . . no
C145 C140 Cl3A 124.0(6) . . no
C142 C141 C140 120.0 . . no
C142 C141 H141 120.0 . . no
C140 C141 H141 120.0 . . no
C141 C142 C143 120.0 . . no
C141 C142 H142 120.0 . . no
C143 C142 H142 120.0 . . no
C142 C143 C144 120.0 . . no
C142 C143 Cl3B 107.1(4) . . no
C144 C143 Cl3B 132.7(4) . . no
C145 C144 C143 120.0 . . no
C145 C144 H144 120.0 . . no
C143 C144 H144 120.0 . . no
C144 C145 C140 120.0 . . no
C144 C145 H145 120.0 . . no
C140 C145 H145 120.0 . . no
C155 C150 C151 120.2 . . no
C155 C150 C151 120.15(19) 2_655 2_655 ?
C155 C150 Cl4 112.6(7) 2_655 . no
C155 C150 Cl4 112.7(4) . . no
C151 C150 Cl4 127.2(4) . . no
C151 C150 Cl4 127.3(8) 2_655 . no
C152 C151 C150 119.5 . . no
C153 C152 C151 120.0 . . no
C154 C153 C152 120.0 . . no
C150 C155 C154 120.4 . . no
F5 P7 F1 88.9(6) . . no
F5 P7 F3 89.9(7) . . no
F1 P7 F3 89.4(6) . . no
F5 P7 F2 92.5(7) . . no
F1 P7 F2 177.3(7) . . no
F3 P7 F2 93.0(6) . . no
F5 P7 F6 179.1(7) . . no
F1 P7 F6 91.0(7) . . no
F3 P7 F6 89.2(6) . . no
F2 P7 F6 87.6(6) . . no
F5 P7 F4 92.7(6) . . no
F1 P7 F4 88.9(6) . . no
F3 P7 F4 176.9(8) . . no
F2 P7 F4 88.7(6) . . no
F6 P7 F4 88.3(6) . . no
F11 P8 F9 98.4(6) . . no
F11 P8 F7 87.4(6) . . no
F9 P8 F7 98.7(7) . . no
F11 P8 F10 85.1(6) . . no
F9 P8 F10 169.3(7) . . no
F7 P8 F10 91.6(7) . . no
F11 P8 F12 171.3(8) . . no
F9 P8 F12 89.3(6) . . no
F7 P8 F12 87.6(7) . . no
F10 P8 F12 87.9(6) . . no
F11 P8 F8 93.3(7) . . no
F9 P8 F8 89.2(6) . . no
F7 P8 F8 171.9(7) . . no
F10 P8 F8 80.5(6) . . no
F12 P8 F8 90.6(6) . . no
F13 P9 F17 89.6(4) . . no
F13 P9 F18 91.9(4) . . no
F17 P9 F18 178.1(4) . . no
F13 P9 F15 89.6(4) . . no
F17 P9 F15 91.0(4) . . no
F18 P9 F15 90.3(4) . . no
F13 P9 F14 178.4(4) . . no
F17 P9 F14 89.2(4) . . no
F18 P9 F14 89.3(4) . . no
F15 P9 F14 89.3(4) . . no
F13 P9 F16 90.9(4) . . no
F17 P9 F16 88.7(4) . . no
F18 P9 F16 90.0(4) . . no
F15 P9 F16 179.5(4) . . no
F14 P9 F16 90.2(4) . . no
F21 P10 F21 91.9(8) 2_655 . no
F21 P10 F20 89.2(5) 2_655 . no
F21 P10 F20 90.1(5) . . no
F21 P10 F20 90.1(5) 2_655 2_655 ?
F21 P10 F20 89.2(5) . 2_655 ?
F20 P10 F20 179.1(8) . 2_655 ?
F21 P10 F19 178.0(6) 2_655 . no
F21 P10 F19 89.3(5) . . no
F20 P10 F19 92.4(5) . . no
F20 P10 F19 88.3(5) 2_655 . no
F21 P10 F19 89.3(5) 2_655 2_655 ?
F21 P10 F19 178.0(6) . 2_655 ?
F20 P10 F19 88.3(5) . 2_655 ?
F20 P10 F19 92.4(5) 2_655 2_655 ?
F19 P10 F19 89.6(8) . 2_655 ?
F23 P11 F23 179.995(2) . 5_675 ?
F23 P11 F24 90.3(3) . . no
F23 P11 F24 89.7(3) 5_675 . no
F23 P11 F24 89.7(3) . 5_675 ?
F23 P11 F24 90.3(3) 5_675 5_675 ?
F24 P11 F24 180.0(4) . 5_675 ?
F23 P11 F22 91.2(3) . 5_675 ?
F23 P11 F22 88.8(3) 5_675 5_675 ?
F24 P11 F22 89.5(3) . 5_675 ?
F24 P11 F22 90.5(3) 5_675 5_675 ?
F23 P11 F22 88.8(3) . . no
F23 P11 F22 91.2(3) 5_675 . no
F24 P11 F22 90.5(3) . . no
F24 P11 F22 89.5(3) 5_675 . no
F22 P11 F22 179.989(1) 5_675 . no
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
F5 P7 1.546(12) . no
Re1 S1 2.209(3) . no
Re1 P1 2.420(3) . no
Re1 S3 2.433(3) . no
Re1 S2 2.435(3) . no
Re1 P2 2.456(3) . no
Re1 P3 2.465(3) . no
Re2 S4 2.218(3) . no
Re2 P4 2.414(3) . no
Re2 S5 2.426(3) . no
Re2 P5 2.443(3) . no
Re2 S6 2.444(3) . no
Re2 P6 2.458(3) . no
S1 C1 1.770(10) . no
S2 C7 1.771(10) . no
S2 C55 1.857(10) . no
S3 C13 1.802(11) . no
S3 C56 1.831(10) . no
S4 C57 1.772(12) . no
S5 C63 1.810(11) . no
S5 C111 1.834(12) . no
S6 C74 1.794(11) . no
S6 C112 1.810(11) . no
P1 C6 1.821(10) . no
P1 C19 1.826(11) . no
P1 C25 1.842(11) . no
P2 C37 1.798(11) . no
P2 C31 1.803(11) . no
P2 C12 1.819(10) . no
P3 C18 1.800(11) . no
P3 C43 1.815(10) . no
P3 C49 1.837(11) . no
P4 C81 1.827(11) . no
P4 C62 1.839(12) . no
P4 C75 1.835(13) . no
P5 C93 1.824(12) . no
P5 C87 1.831(12) . no
P5 C68 1.832(11) . no
P6 C69 1.814(11) . no
P6 C99 1.817(11) . no
P6 C105 1.844(10) . no
C1 C2 1.379(14) . no
C1 C6 1.414(14) . no
C2 C3 1.393(14) . no
C2 H2 0.9500 . no
C3 C4 1.372(14) . no
C3 H3 0.9500 . no
C4 C5 1.398(14) . no
C4 H4 0.9500 . no
C5 C6 1.407(14) . no
C5 H5 0.9500 . no
C7 C8 1.390(14) . no
C7 C12 1.395(14) . no
C8 C9 1.398(13) . no
C8 H8 0.9500 . no
C9 C10 1.395(13) . no
C9 H9 0.9500 . no
C10 C11 1.397(14) . no
C10 H10 0.9500 . no
C11 C12 1.409(14) . no
C11 H11 0.9500 . no
C13 C14 1.373(14) . no
C13 C18 1.412(14) . no
C14 C15 1.393(14) . no
C14 H14 0.9500 . no
C15 C16 1.350(13) . no
C15 H15 0.9500 . no
C16 C17 1.380(14) . no
C16 H16 0.9500 . no
C17 C18 1.388(14) . no
C17 H17 0.9500 . no
C19 C20 1.391(15) . no
C19 C24 1.401(14) . no
C20 C21 1.398(14) . no
C20 H20 0.9500 . no
C21 C22 1.371(14) . no
C21 H21 0.9500 . no
C22 C23 1.368(15) . no
C22 H22 0.9500 . no
C23 C24 1.367(14) . no
C23 H23 0.9500 . no
C24 H24 0.9500 . no
C25 C30 1.367(15) . no
C25 C26 1.397(16) . no
C26 C27 1.405(14) . no
C26 H26 0.9500 . no
C27 C28 1.366(15) . no
C27 H27 0.9500 . no
C28 C29 1.368(15) . no
C28 H28 0.9500 . no
C29 C30 1.392(14) . no
C29 H29 0.9500 . no
C30 H30 0.9500 . no
C31 C36 1.396(14) . no
C31 C32 1.419(15) . no
C32 C33 1.372(14) . no
C32 H32 0.9500 . no
C33 C34 1.376(13) . no
C33 H33 0.9500 . no
C34 C35 1.364(14) . no
C34 H34 0.9500 . no
C35 C36 1.364(14) . no
C35 H35 0.9500 . no
C36 H36 0.9500 . no
C37 C38 1.405(15) . no
C37 C42 1.408(15) . no
C38 C39 1.382(14) . no
C38 H38 0.9500 . no
C39 C40 1.355(14) . no
C39 H39 0.9500 . no
C40 C41 1.417(14) . no
C40 H40 0.9500 . no
C41 C42 1.381(14) . no
C41 H41 0.9500 . no
C42 H42 0.9500 . no
C43 C44 1.372(14) . no
C43 C48 1.400(14) . no
C44 C45 1.408(13) . no
C44 H44 0.9500 . no
C45 C46 1.376(14) . no
C45 H45 0.9500 . no
C46 C47 1.401(14) . no
C46 H46 0.9500 . no
C47 C48 1.397(13) . no
C47 H47 0.9500 . no
C48 H48 0.9500 . no
C49 C50 1.390(15) . no
C49 C54 1.421(15) . no
C50 C51 1.393(14) . no
C50 H50 0.9500 . no
C51 C52 1.404(15) . no
C51 H51 0.9500 . no
C52 C53 1.370(15) . no
C52 H52 0.9500 . no
C53 C54 1.409(14) . no
C53 H53 0.9500 . no
C54 H54 0.9500 . no
C55 C56 1.499(14) . no
C55 H55A 0.9900 . no
C55 H55B 0.9900 . no
C56 H56A 0.9900 . no
C56 H56B 0.9900 . no
C57 C58 1.389(15) . no
C57 C62 1.408(16) . no
C58 C59 1.397(15) . no
C58 H58 0.9500 . no
C59 C60 1.376(15) . no
C59 H59 0.9500 . no
C60 C61 1.418(15) . no
C60 H60 0.9500 . no
C61 C62 1.417(16) . no
C61 H61 0.9500 . no
C63 C68 1.357(15) . no
C63 C64 1.391(15) . no
C64 C65 1.385(14) . no
C64 H64 0.9500 . no
C65 C66 1.389(15) . no
C65 H65 0.9500 . no
C66 C67 1.403(15) . no
C66 H66 0.9500 . no
C67 C68 1.419(14) . no
C67 H67 0.9500 . no
C69 C74 1.390(14) . no
C69 C70 1.411(14) . no
C70 C71 1.381(14) . no
C70 H70 0.9500 . no
C71 C72 1.388(14) . no
C71 H71 0.9500 . no
C72 C73 1.388(14) . no
C72 H72 0.9500 . no
C73 C74 1.391(14) . no
C73 H73 0.9500 . no
C75 C80 1.335(17) . no
C75 C76 1.339(17) . no
C76 C77 1.410(17) . no
C76 H76 0.9500 . no
C77 C78 1.280(17) . no
C77 H77 0.9500 . no
C78 C79 1.350(17) . no
C78 H78 0.9500 . no
C79 C80 1.400(17) . no
C79 H79 0.9500 . no
C80 H80 0.9500 . no
C81 C82 1.410(14) . no
C81 C86 1.412(15) . no
C82 C83 1.394(14) . no
C82 H82 0.9500 . no
C83 C84 1.372(14) . no
C83 H83 0.9500 . no
C84 C85 1.420(14) . no
C84 H84 0.9500 . no
C85 C86 1.392(14) . no
C85 H85 0.9500 . no
C86 H86 0.9500 . no
C87 C88 1.361(15) . no
C87 C92 1.368(15) . no
C88 C89 1.404(15) . no
C88 H88 0.9500 . no
C89 C90 1.365(15) . no
C89 H89 0.9500 . no
C90 C91 1.433(15) . no
C90 H90 0.9500 . no
C91 C92 1.384(15) . no
C91 H91 0.9500 . no
C92 H92 0.9500 . no
C93 C94 1.391(14) . no
C93 C98 1.406(15) . no
C94 C95 1.378(15) . no
C94 H94 0.9500 . no
C95 C96 1.403(15) . no
C95 H95 0.9500 . no
C96 C97 1.391(14) . no
C96 H96 0.9500 . no
C97 C98 1.421(15) . no
C97 H97 0.9500 . no
C98 H98 0.9500 . no
C99 C100 1.388(16) . no
C99 C104 1.431(16) . no
C100 C101 1.411(15) . no
C100 H100 0.9500 . no
C101 C102 1.398(16) . no
C101 H101 0.9500 . no
C102 C103 1.371(15) . no
C102 H102 0.9500 . no
C103 C104 1.394(15) . no
C103 H103 0.9500 . no
C104 H104 0.9500 . no
C105 C110 1.393(14) . no
C105 C106 1.402(14) . no
C106 C107 1.392(14) . no
C106 H106 0.9500 . no
C107 C108 1.409(15) . no
C107 H107 0.9500 . no
C108 C109 1.394(15) . no
C108 H108 0.9500 . no
C109 C110 1.387(14) . no
C109 H109 0.9500 . no
C110 H110 0.9500 . no
C111 C112 1.488(15) . no
C111 H11A 0.9900 . no
C111 H11B 0.9900 . no
C112 H11C 0.9900 . no
C112 H11D 0.9900 . no
C120 C121 1.3877 . no
C120 C125 1.3877 . no
C120 Cl1 1.751(9) . no
C121 C122 1.3876 . no
C121 H121 0.9500 . no
C122 C123 1.3878 . no
C122 H122 0.9500 . no
C123 C124 1.3877 . no
C123 H123 0.9500 . no
C124 C125 1.3878 . no
C124 H124 0.9500 . no
C125 H125 0.9500 . no
C130 C131 1.3973 . no
C130 C135 1.3974 . no
C130 Cl2 1.722(8) . no
C131 C132 1.3974 . no
C131 H131 0.9500 . no
C132 C133 1.3972 . no
C132 H132 0.9500 . no
C133 C134 1.3973 . no
C133 H133 0.9500 . no
C134 C135 1.3973 . no
C134 H134 0.9500 . no
C135 H135 0.9500 . no
C140 C141 1.3872 . no
C140 C145 1.3872 . no
C140 Cl3A 1.825(14) . no
C141 C142 1.3872 . no
C141 H141 0.9500 . no
C142 C143 1.3872 . no
C142 H142 0.9500 . no
C143 C144 1.3873 . no
C143 Cl3B 1.780(11) . no
C144 C145 1.3872 . no
C144 H144 0.9500 . no
C145 H145 0.9500 . no
C150 C155 1.3752 . no
C150 C151 1.4116 . no
C150 Cl4 1.707(8) . no
C151 C152 1.3946 . no
C152 C153 1.3946 . no
C153 C154 1.3946 . no
C154 C155 1.3946 . no
P7 F1 1.585(12) . no
P7 F3 1.550(12) . no
P7 F2 1.595(11) . no
P7 F6 1.593(12) . no
P7 F4 1.626(12) . no
P8 F11 1.508(11) . no
P8 F9 1.537(11) . no
P8 F7 1.539(13) . no
P8 F10 1.565(11) . no
P8 F12 1.572(11) . no
P8 F8 1.602(13) . no
P9 F13 1.587(7) . no
P9 F17 1.591(7) . no
P9 F18 1.599(7) . no
P9 F15 1.604(8) . no
P9 F14 1.616(7) . no
P9 F16 1.624(8) . no
P10 F21 1.599(10) 2_655 ?
P10 F21 1.599(10) . no
P10 F20 1.598(8) . no
P10 F20 1.599(8) 2_655 ?
P10 F19 1.615(10) . no
P10 F19 1.615(10) 2_655 ?
P11 F23 1.603(6) . no
P11 F23 1.603(6) 5_675 ?
P11 F24 1.603(6) . no
P11 F24 1.603(6) 5_675 ?
P11 F22 1.629(7) 5_675 ?
P11 F22 1.629(7) . no
