#------------------------------------------------------------------------------
#$Date: 2020-06-05 12:51:57 +0200 (vie 05 de jun de 2020) $
#$Revision: 252800 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/41/7704120.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_7704120
loop_
_publ_author_name
'Lambic, Nikola S.'
'Sommer, Roger D.'
'Ison, Elon A.'
_publ_section_title
;
 Synthesis and reactivity of nitridorhenium complexes incorporating the
 mercaptoethylsulfide (SSS) ligand.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6127
_journal_page_last               6134
_journal_paper_doi               10.1039/d0dt00631a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C41 H38 N P Re S3, B F4, CH2 Cl2'
_chemical_formula_sum            'C42 H40 B Cl2 F4 N P Re S3'
_chemical_formula_weight         1029.81
_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     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-04-16 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                107.5950(10)
_cell_angle_beta                 99.1840(10)
_cell_angle_gamma                111.4420(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1433(3)
_cell_length_b                   13.2755(3)
_cell_length_c                   14.1699(3)
_cell_measurement_reflns_used    9495
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      32.6239
_cell_measurement_theta_min      2.3399
_cell_volume                     2089.51(9)
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            115353
_diffrn_reflns_theta_full        32.79
_diffrn_reflns_theta_max         32.79
_diffrn_reflns_theta_min         1.58
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.274
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
Mu calculated
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.078
_refine_diff_density_max         1.847
_refine_diff_density_min         -2.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         15399
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+4.1012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                13523
_reflns_number_total             15399
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00631a2.cif
_cod_data_source_block           rds452
_cod_depositor_comments
'Adding full bibliography for 7704118--7704120.cif.'
_cod_original_cell_volume        2089.51(8)
_cod_database_code               7704120
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.48759(2) 0.18321(2) 0.26191(2) 0.01466(3) Uani d . . . 1 . .
S S1 0.33531(7) -0.00145(7) 0.22693(7) 0.02290(14) Uani d . . . 1 . .
S S2 0.40721(7) 0.25595(7) 0.38241(6) 0.01966(13) Uani d . . . 1 . .
S S3 0.43833(9) 0.12007(7) 0.08396(6) 0.02737(17) Uani d . . . 1 . .
P P1 0.56452(7) 0.37740(7) 0.25642(6) 0.01749(13) Uani d . . . 1 . .
N N1 0.6073(2) 0.1726(2) 0.3154(2) 0.0180(4) Uani d . . . 1 . .
C C1 0.2521(3) -0.0567(3) 0.0910(3) 0.0363(8) Uani d . . . 1 . .
H H1A 0.200949 -0.141853 0.06525 0.044 Uiso calc U . R 1 . .
H H1B 0.204312 -0.015031 0.083504 0.044 Uiso calc U . R 1 . .
C C2 0.3352(4) -0.0355(3) 0.0303(3) 0.0360(9) Uani d . . . 1 . .
H H2A 0.292944 -0.059202 -0.043137 0.043 Uiso calc U . R 1 . .
H H2B 0.376817 -0.084087 0.032213 0.043 Uiso calc U . R 1 . .
C C3 0.2374(3) 0.0282(3) 0.2954(3) 0.0306(7) Uani d . . . 1 . .
H H3A 0.186571 0.050014 0.254796 0.037 Uiso calc U . R 1 . .
H H3B 0.188983 -0.042785 0.305131 0.037 Uiso calc U . R 1 . .
C C4 0.3080(3) 0.1282(3) 0.3996(3) 0.0274(7) Uani d . . . 1 . .
H H4A 0.352118 0.102614 0.442653 0.033 Uiso calc U . R 1 . .
H H4B 0.256555 0.150425 0.436278 0.033 Uiso calc U . R 1 . .
C C5 0.7018(3) 0.1479(3) 0.3566(2) 0.0185(5) Uani d . . . 1 . .
C C6 0.6591(3) 0.0135(3) 0.3053(2) 0.0230(6) Uani d . . . 1 . .
C C7 0.5918(4) -0.0496(3) 0.2025(3) 0.0335(8) Uani d . . . 1 . .
H H7 0.572863 -0.009377 0.162599 0.04 Uiso calc U . R 1 . .
C C8 0.5517(5) -0.1707(4) 0.1568(3) 0.0486(13) Uani d . . . 1 . .
H H8 0.505932 -0.212944 0.086085 0.058 Uiso calc U . R 1 . .
C C9 0.5788(5) -0.2301(4) 0.2152(3) 0.0507(13) Uani d . . . 1 . .
H H9 0.549787 -0.313302 0.184926 0.061 Uiso calc U . R 1 . .
C C10 0.6476(4) -0.1681(3) 0.3165(3) 0.0388(10) Uani d . . . 1 . .
H H10 0.66721 -0.208668 0.355808 0.047 Uiso calc U . R 1 . .
C C11 0.6889(3) -0.0463(3) 0.3624(3) 0.0280(7) Uani d . . . 1 . .
H H11 0.737162 -0.004051 0.432338 0.034 Uiso calc U . R 1 . .
C C12 0.7234(3) 0.1860(3) 0.4741(2) 0.0193(5) Uani d . . . 1 . .
C C13 0.6292(3) 0.1486(3) 0.5104(3) 0.0229(6) Uani d . . . 1 . .
H H13 0.553792 0.106751 0.462858 0.027 Uiso calc U . R 1 . .
C C14 0.6447(3) 0.1720(3) 0.6157(3) 0.0289(7) Uani d . . . 1 . .
H H14 0.580334 0.145281 0.639614 0.035 Uiso calc U . R 1 . .
C C15 0.7549(4) 0.2348(3) 0.6856(3) 0.0334(8) Uani d . . . 1 . .
H H15 0.765625 0.252342 0.757662 0.04 Uiso calc U . R 1 . .
C C16 0.8488(4) 0.2717(3) 0.6507(3) 0.0355(8) Uani d . . . 1 . .
H H16 0.924044 0.314125 0.698622 0.043 Uiso calc U . R 1 . .
C C17 0.8328(3) 0.2464(3) 0.5440(3) 0.0273(6) Uani d . . . 1 . .
H H17 0.897467 0.270881 0.519838 0.033 Uiso calc U . R 1 . .
C C18 0.8035(3) 0.2178(3) 0.3258(3) 0.0237(6) Uani d . . . 1 . .
C C19 0.8503(3) 0.3411(4) 0.3679(4) 0.0366(9) Uani d . . . 1 . .
H H19 0.823788 0.379676 0.41937 0.044 Uiso calc U . R 1 . .
C C20 0.9351(4) 0.4072(5) 0.3350(5) 0.0515(14) Uani d . . . 1 . .
H H20 0.966643 0.49068 0.364572 0.062 Uiso calc U . R 1 . .
C C21 0.9738(4) 0.3521(6) 0.2594(5) 0.0555(15) Uani d . . . 1 . .
H H21 1.029928 0.397478 0.235377 0.067 Uiso calc U . R 1 . .
C C22 0.9310(4) 0.2319(6) 0.2191(3) 0.0489(13) Uani d . . . 1 . .
H H22 0.959289 0.194399 0.168615 0.059 Uiso calc U . R 1 . .
C C23 0.8448(3) 0.1630(4) 0.2521(3) 0.0315(8) Uani d . . . 1 . .
H H23 0.815505 0.079773 0.224012 0.038 Uiso calc U . R 1 . .
C C24 0.6822(3) 0.4962(3) 0.3682(3) 0.0212(5) Uani d . . . 1 . .
C C25 0.6879(3) 0.5002(3) 0.4683(3) 0.0245(6) Uani d . . . 1 . .
H H25 0.632123 0.438281 0.478736 0.029 Uiso calc U . R 1 . .
C C26 0.7751(3) 0.5948(3) 0.5529(3) 0.0333(8) Uani d . . . 1 . .
H H26 0.779085 0.596978 0.621026 0.04 Uiso calc U . R 1 . .
C C27 0.8564(3) 0.6861(4) 0.5386(4) 0.0401(10) Uani d . . . 1 . .
H H27 0.916201 0.750355 0.596738 0.048 Uiso calc U . R 1 . .
C C28 0.8499(3) 0.6831(4) 0.4404(4) 0.0397(10) Uani d . . . 1 . .
H H28 0.904656 0.746496 0.430819 0.048 Uiso calc U . R 1 . .
C C29 0.7643(3) 0.5885(3) 0.3545(3) 0.0298(7) Uani d . . . 1 . .
H H29 0.761692 0.58663 0.28654 0.036 Uiso calc U . R 1 . .
C C30 0.6189(3) 0.3858(3) 0.1481(3) 0.0249(6) Uani d . . . 1 . .
C C31 0.6964(4) 0.3392(4) 0.1292(3) 0.0354(9) Uani d . . . 1 . .
H H31 0.712192 0.295673 0.167021 0.042 Uiso calc U . R 1 . .
C C32 0.7505(5) 0.3563(4) 0.0551(4) 0.0510(13) Uani d . . . 1 . .
H H32 0.803962 0.325303 0.04254 0.061 Uiso calc U . R 1 . .
C C33 0.7261(5) 0.4194(5) -0.0010(4) 0.0575(15) Uani d . . . 1 . .
H H33 0.762966 0.430921 -0.051945 0.069 Uiso calc U . R 1 . .
C C34 0.6490(4) 0.4651(4) 0.0172(4) 0.0415(10) Uani d . . . 1 . .
H H34 0.63228 0.507171 -0.021752 0.05 Uiso calc U . R 1 . .
C C35 0.5957(3) 0.4497(3) 0.0921(3) 0.0287(7) Uani d . . . 1 . .
H H35 0.543686 0.482521 0.105449 0.034 Uiso calc U . R 1 . .
C C36 0.4518(3) 0.4253(3) 0.2453(2) 0.0198(5) Uani d . . . 1 . .
C C37 0.3496(3) 0.3558(3) 0.1625(3) 0.0240(6) Uani d . . . 1 . .
H H37 0.33943 0.283794 0.11233 0.029 Uiso calc U . R 1 . .
C C38 0.2633(3) 0.3922(3) 0.1540(3) 0.0276(7) Uani d . . . 1 . .
H H38 0.194112 0.34502 0.097935 0.033 Uiso calc U . R 1 . .
C C39 0.2777(3) 0.4973(3) 0.2273(3) 0.0280(7) Uani d . . . 1 . .
H H39 0.219043 0.522684 0.220605 0.034 Uiso calc U . R 1 . .
C C40 0.3772(3) 0.5646(3) 0.3097(3) 0.0289(7) Uani d . . . 1 . .
H H40 0.386251 0.635724 0.360388 0.035 Uiso calc U . R 1 . .
C C41 0.4646(3) 0.5295(3) 0.3193(3) 0.0244(6) Uani d . . . 1 . .
H H41 0.532923 0.576625 0.376359 0.029 Uiso calc U . R 1 . .
F F1 1.0326(5) 0.5165(6) 0.0909(5) 0.0543(14) Uani d . P D 0.5 . .
F F2 1.0849(4) 0.7042(4) 0.0919(4) 0.0408(12) Uani d . P D 0.5 . .
F F3 0.9280(5) 0.6139(6) 0.1258(5) 0.0561(15) Uani d . P D 0.5 . .
F F4 0.9463(5) 0.5514(8) -0.0387(5) 0.071(2) Uani d . P D 0.5 . .
B B1 1.0009(7) 0.5966(8) 0.0672(6) 0.041(2) Uani d . P D 0.5 . .
F F5 0.1318(6) 0.0417(8) -0.0530(5) 0.075(2) Uani d . P D 0.5 . .
F F6 0.0178(6) 0.1366(7) -0.0281(6) 0.0707(19) Uani d . P D 0.5 . .
F F7 -0.0551(4) -0.0533(4) -0.0831(4) 0.1020(15) Uani d . . D 1 . .
B B2 0.0379(7) 0.0435(8) -0.0212(6) 0.040(2) Uani d . P D 0.5 . .
Cl Cl1S 0.9873(3) -0.0267(3) 0.3791(4) 0.1194(13) Uani d U P D 0.7 A -1
Cl Cl2S 0.8753(4) -0.2437(3) 0.2029(4) 0.1229(14) Uani d U P D 0.7 A -1
C C1S 0.9113(13) -0.1001(9) 0.2366(10) 0.135(6) Uani d U P D 0.7 A -1
H H1SA 0.841837 -0.087554 0.220805 0.162 Uiso calc U P R 0.7 A -1
H H1SB 0.962159 -0.067761 0.197981 0.162 Uiso calc U P R 0.7 A -1
Cl Cl1T 0.8108(17) -0.1666(19) 0.1115(17) 0.124(6) Uani d U P D 0.13 B -2
Cl Cl2T 0.9648(16) -0.1737(15) 0.2659(14) 0.124(6) Uani d U P D 0.13 B -2
C C1T 0.958(2) -0.122(5) 0.169(4) 0.124(6) Uani d U P D 0.13 B -2
H H1TA 0.991567 -0.154918 0.117457 0.149 Uiso calc U P R 0.13 B -2
H H1TB 1.000723 -0.0348 0.198685 0.149 Uiso calc U P R 0.13 B -2
Cl Cl1U 0.9435(10) -0.0800(14) 0.2907(10) 0.091(3) Uani d U P D 0.17 C -3
Cl Cl2U 0.7766(10) -0.1673(17) 0.1012(11) 0.091(3) Uani d U P D 0.17 C -3
C C1U 0.918(2) -0.131(5) 0.1544(15) 0.091(3) Uani d U P D 0.17 C -3
H H1UA 0.968106 -0.069275 0.135437 0.109 Uiso calc U P R 0.17 C -3
H H1UB 0.932854 -0.201137 0.129276 0.109 Uiso calc U P R 0.17 C -3
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'
Re Re -1.0185 7.2310 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Re1 S3 . . 113.53(9) ?
N1 Re1 S2 . . 113.46(9) ?
S3 Re1 S2 . . 133.01(3) ?
N1 Re1 S1 . . 103.80(8) ?
S3 Re1 S1 . . 84.14(3) ?
S2 Re1 S1 . . 84.40(3) ?
N1 Re1 P1 . . 103.34(8) ?
S3 Re1 P1 . . 83.38(3) ?
S2 Re1 P1 . . 86.61(3) ?
S1 Re1 P1 . . 152.79(3) ?
C3 S1 C1 . . 102.56(19) ?
C3 S1 Re1 . . 106.91(12) ?
C1 S1 Re1 . . 105.89(14) ?
C4 S2 Re1 . . 105.97(12) ?
C2 S3 Re1 . . 107.00(13) ?
C30 P1 C36 . . 105.85(14) ?
C30 P1 C24 . . 103.13(16) ?
C36 P1 C24 . . 105.05(14) ?
C30 P1 Re1 . . 115.13(10) ?
C36 P1 Re1 . . 109.30(10) ?
C24 P1 Re1 . . 117.34(10) ?
C5 N1 Re1 . . 173.0(2) ?
C2 C1 S1 . . 107.5(3) ?
C2 C1 H1A . . 110.2 ?
S1 C1 H1A . . 110.2 ?
C2 C1 H1B . . 110.2 ?
S1 C1 H1B . . 110.2 ?
H1A C1 H1B . . 108.5 ?
C1 C2 S3 . . 110.8(3) ?
C1 C2 H2A . . 109.5 ?
S3 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
S3 C2 H2B . . 109.5 ?
H2A C2 H2B . . 108.1 ?
C4 C3 S1 . . 108.0(2) ?
C4 C3 H3A . . 110.1 ?
S1 C3 H3A . . 110.1 ?
C4 C3 H3B . . 110.1 ?
S1 C3 H3B . . 110.1 ?
H3A C3 H3B . . 108.4 ?
C3 C4 S2 . . 110.3(2) ?
C3 C4 H4A . . 109.6 ?
S2 C4 H4A . . 109.6 ?
C3 C4 H4B . . 109.6 ?
S2 C4 H4B . . 109.6 ?
H4A C4 H4B . . 108.1 ?
N1 C5 C12 . . 107.6(2) ?
N1 C5 C18 . . 105.2(2) ?
C12 C5 C18 . . 114.0(3) ?
N1 C5 C6 . . 106.5(3) ?
C12 C5 C6 . . 109.6(2) ?
C18 C5 C6 . . 113.4(2) ?
C7 C6 C11 . . 118.9(3) ?
C7 C6 C5 . . 121.0(3) ?
C11 C6 C5 . . 120.1(3) ?
C6 C7 C8 . . 121.0(3) ?
C6 C7 H7 . . 119.5 ?
C8 C7 H7 . . 119.5 ?
C7 C8 C9 . . 119.7(4) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 119.8(4) ?
C10 C9 H9 . . 120.1 ?
C8 C9 H9 . . 120.1 ?
C9 C10 C11 . . 120.6(3) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C10 C11 C6 . . 119.9(3) ?
C10 C11 H11 . . 120.1 ?
C6 C11 H11 . . 120.1 ?
C17 C12 C13 . . 119.3(3) ?
C17 C12 C5 . . 122.3(3) ?
C13 C12 C5 . . 118.2(3) ?
C14 C13 C12 . . 120.6(3) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C15 C14 C13 . . 119.8(3) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C16 C15 C14 . . 120.2(3) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 C17 . . 119.8(4) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C12 C17 C16 . . 120.3(3) ?
C12 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C23 C18 C19 . . 118.9(3) ?
C23 C18 C5 . . 122.2(3) ?
C19 C18 C5 . . 118.7(3) ?
C20 C19 C18 . . 120.7(4) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C21 C20 C19 . . 120.2(5) ?
C21 C20 H20 . . 119.9 ?
C19 C20 H20 . . 119.9 ?
C22 C21 C20 . . 120.0(4) ?
C22 C21 H21 . . 120.0 ?
C20 C21 H21 . . 120.0 ?
C21 C22 C23 . . 120.5(4) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C18 C23 C22 . . 119.7(4) ?
C18 C23 H23 . . 120.2 ?
C22 C23 H23 . . 120.2 ?
C25 C24 C29 . . 119.2(3) ?
C25 C24 P1 . . 120.9(2) ?
C29 C24 P1 . . 119.7(3) ?
C26 C25 C24 . . 119.9(3) ?
C26 C25 H25 . . 120.0 ?
C24 C25 H25 . . 120.0 ?
C27 C26 C25 . . 120.5(4) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C28 C27 C26 . . 119.6(4) ?
C28 C27 H27 . . 120.2 ?
C26 C27 H27 . . 120.2 ?
C27 C28 C29 . . 120.9(3) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C28 C29 C24 . . 119.8(4) ?
C28 C29 H29 . . 120.1 ?
C24 C29 H29 . . 120.1 ?
C31 C30 C35 . . 119.9(3) ?
C31 C30 P1 . . 118.2(2) ?
C35 C30 P1 . . 121.4(2) ?
C32 C31 C30 . . 119.9(3) ?
C32 C31 H31 . . 120.1 ?
C30 C31 H31 . . 120.1 ?
C31 C32 C33 . . 119.8(4) ?
C31 C32 H32 . . 120.1 ?
C33 C32 H32 . . 120.1 ?
C34 C33 C32 . . 120.3(4) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C33 C34 C35 . . 120.2(3) ?
C33 C34 H34 . . 119.9 ?
C35 C34 H34 . . 119.9 ?
C34 C35 C30 . . 119.8(3) ?
C34 C35 H35 . . 120.1 ?
C30 C35 H35 . . 120.1 ?
C41 C36 C37 . . 119.3(3) ?
C41 C36 P1 . . 120.8(3) ?
C37 C36 P1 . . 119.9(2) ?
C38 C37 C36 . . 120.0(3) ?
C38 C37 H37 . . 120.0 ?
C36 C37 H37 . . 120.0 ?
C37 C38 C39 . . 120.2(3) ?
C37 C38 H38 . . 119.9 ?
C39 C38 H38 . . 119.9 ?
C40 C39 C38 . . 119.8(3) ?
C40 C39 H39 . . 120.1 ?
C38 C39 H39 . . 120.1 ?
C39 C40 C41 . . 120.7(3) ?
C39 C40 H40 . . 119.7 ?
C41 C40 H40 . . 119.7 ?
C40 C41 C36 . . 119.9(3) ?
C40 C41 H41 . . 120.0 ?
C36 C41 H41 . . 120.0 ?
F1 F4 B1 2_765 . 117.0(8) ?
F2 B1 F1 . . 117.1(7) ?
F2 B1 F4 . . 106.9(7) ?
F1 B1 F4 . . 109.4(7) ?
F2 B1 F3 . . 105.7(7) ?
F1 B1 F3 . . 106.0(7) ?
F4 B1 F3 . . 111.9(7) ?
B2 F7 B2 . 2 69.8(7) ?
F7 B2 F6 . . 106.5(7) ?
F7 B2 F5 . . 109.5(7) ?
F6 B2 F5 . . 111.6(8) ?
F7 B2 F7 . 2 110.2(7) ?
F6 B2 F7 . 2 108.4(7) ?
F5 B2 F7 . 2 110.6(6) ?
Cl2S C1S Cl1S . . 106.7(6) ?
Cl2S C1S H1SA . . 110.4 ?
Cl1S C1S H1SA . . 110.4 ?
Cl2S C1S H1SB . . 110.4 ?
Cl1S C1S H1SB . . 110.4 ?
H1SA C1S H1SB . . 108.6 ?
Cl2T C1T Cl1T . . 106.1(13) ?
Cl2T C1T H1TA . . 110.5 ?
Cl1T C1T H1TA . . 110.5 ?
Cl2T C1T H1TB . . 110.5 ?
Cl1T C1T H1TB . . 110.5 ?
H1TA C1T H1TB . . 108.7 ?
Cl2U C1U Cl1U . . 106.0(11) ?
Cl2U C1U H1UA . . 110.5 ?
Cl1U C1U H1UA . . 110.5 ?
Cl2U C1U H1UB . . 110.5 ?
Cl1U C1U H1UB . . 110.5 ?
H1UA C1U H1UB . . 108.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 N1 . 1.708(3) ?
Re1 S3 . 2.2988(8) ?
Re1 S2 . 2.2997(7) ?
Re1 S1 . 2.3712(8) ?
Re1 P1 . 2.4320(7) ?
S1 C3 . 1.814(4) ?
S1 C1 . 1.826(4) ?
S2 C4 . 1.835(3) ?
S3 C2 . 1.831(4) ?
P1 C30 . 1.810(3) ?
P1 C36 . 1.816(3) ?
P1 C24 . 1.820(3) ?
N1 C5 . 1.473(4) ?
C1 C2 . 1.494(6) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.511(6) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C12 . 1.531(4) ?
C5 C18 . 1.538(4) ?
C5 C6 . 1.543(4) ?
C6 C7 . 1.384(5) ?
C6 C11 . 1.398(4) ?
C7 C8 . 1.387(5) ?
C7 H7 . 0.95 ?
C8 C9 . 1.392(6) ?
C8 H8 . 0.95 ?
C9 C10 . 1.373(6) ?
C9 H9 . 0.95 ?
C10 C11 . 1.394(5) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 C17 . 1.383(5) ?
C12 C13 . 1.398(4) ?
C13 C14 . 1.392(5) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(6) ?
C14 H14 . 0.95 ?
C15 C16 . 1.381(6) ?
C15 H15 . 0.95 ?
C16 C17 . 1.409(5) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 C23 . 1.387(5) ?
C18 C19 . 1.403(5) ?
C19 C20 . 1.387(5) ?
C19 H19 . 0.95 ?
C20 C21 . 1.384(8) ?
C20 H20 . 0.95 ?
C21 C22 . 1.371(8) ?
C21 H21 . 0.95 ?
C22 C23 . 1.417(6) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 C25 . 1.393(5) ?
C24 C29 . 1.396(4) ?
C25 C26 . 1.387(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.386(6) ?
C26 H26 . 0.95 ?
C27 C28 . 1.369(7) ?
C27 H27 . 0.95 ?
C28 C29 . 1.389(6) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C30 C31 . 1.392(5) ?
C30 C35 . 1.401(4) ?
C31 C32 . 1.387(5) ?
C31 H31 . 0.95 ?
C32 C33 . 1.398(6) ?
C32 H32 . 0.95 ?
C33 C34 . 1.378(6) ?
C33 H33 . 0.95 ?
C34 C35 . 1.387(5) ?
C34 H34 . 0.95 ?
C35 H35 . 0.95 ?
C36 C41 . 1.392(4) ?
C36 C37 . 1.404(5) ?
C37 C38 . 1.388(5) ?
C37 H37 . 0.95 ?
C38 C39 . 1.388(5) ?
C38 H38 . 0.95 ?
C39 C40 . 1.379(6) ?
C39 H39 . 0.95 ?
C40 C41 . 1.390(5) ?
C40 H40 . 0.95 ?
C41 H41 . 0.95 ?
F1 B1 . 1.382(9) ?
F2 B1 . 1.343(9) ?
F3 B1 . 1.400(9) ?
F4 B1 . 1.388(9) ?
F5 B2 . 1.386(9) ?
F6 B2 . 1.383(9) ?
F7 B2 . 1.320(9) ?
F7 B2 2 1.418(9) ?
Cl1S C1S . 1.865(11) ?
Cl2S C1S . 1.675(10) ?
C1S H1SA . 0.99 ?
C1S H1SB . 0.99 ?
Cl1T C1T . 1.768(14) ?
Cl2T C1T . 1.713(14) ?
C1T H1TA . 0.99 ?
C1T H1TB . 0.99 ?
Cl1U C1U . 1.772(14) ?
Cl2U C1U . 1.712(14) ?
C1U H1UA . 0.99 ?
C1U H1UB . 0.99 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 S1 C1 C2 . . . . 155.8(3) ?
Re1 S1 C1 C2 . . . . 43.9(3) ?
S1 C1 C2 S3 . . . . -55.1(3) ?
Re1 S3 C2 C1 . . . . 40.7(3) ?
C1 S1 C3 C4 . . . . -150.4(3) ?
Re1 S1 C3 C4 . . . . -39.2(3) ?
S1 C3 C4 S2 . . . . 54.7(3) ?
Re1 S2 C4 C3 . . . . -44.9(3) ?
N1 C5 C6 C7 . . . . 37.9(4) ?
C12 C5 C6 C7 . . . . 154.1(3) ?
C18 C5 C6 C7 . . . . -77.3(4) ?
N1 C5 C6 C11 . . . . -142.5(3) ?
C12 C5 C6 C11 . . . . -26.4(4) ?
C18 C5 C6 C11 . . . . 102.2(3) ?
C11 C6 C7 C8 . . . . 1.7(6) ?
C5 C6 C7 C8 . . . . -178.8(4) ?
C6 C7 C8 C9 . . . . 0.3(8) ?
C7 C8 C9 C10 . . . . -1.8(9) ?
C8 C9 C10 C11 . . . . 1.2(8) ?
C9 C10 C11 C6 . . . . 0.8(7) ?
C7 C6 C11 C10 . . . . -2.2(6) ?
C5 C6 C11 C10 . . . . 178.3(3) ?
N1 C5 C12 C17 . . . . -137.2(3) ?
C18 C5 C12 C17 . . . . -20.9(4) ?
C6 C5 C12 C17 . . . . 107.3(3) ?
N1 C5 C12 C13 . . . . 48.8(3) ?
C18 C5 C12 C13 . . . . 165.1(3) ?
C6 C5 C12 C13 . . . . -66.7(3) ?
C17 C12 C13 C14 . . . . 0.3(4) ?
C5 C12 C13 C14 . . . . 174.5(3) ?
C12 C13 C14 C15 . . . . 1.0(5) ?
C13 C14 C15 C16 . . . . -1.3(5) ?
C14 C15 C16 C17 . . . . 0.4(6) ?
C13 C12 C17 C16 . . . . -1.2(5) ?
C5 C12 C17 C16 . . . . -175.1(3) ?
C15 C16 C17 C12 . . . . 0.8(5) ?
N1 C5 C18 C23 . . . . -110.9(3) ?
C12 C5 C18 C23 . . . . 131.4(3) ?
C6 C5 C18 C23 . . . . 5.1(4) ?
N1 C5 C18 C19 . . . . 64.3(4) ?
C12 C5 C18 C19 . . . . -53.4(4) ?
C6 C5 C18 C19 . . . . -179.7(3) ?
C23 C18 C19 C20 . . . . 1.3(6) ?
C5 C18 C19 C20 . . . . -174.1(3) ?
C18 C19 C20 C21 . . . . 0.6(7) ?
C19 C20 C21 C22 . . . . -2.1(7) ?
C20 C21 C22 C23 . . . . 1.8(6) ?
C19 C18 C23 C22 . . . . -1.6(5) ?
C5 C18 C23 C22 . . . . 173.6(3) ?
C21 C22 C23 C18 . . . . 0.0(6) ?
C30 P1 C24 C25 . . . . -162.5(3) ?
C36 P1 C24 C25 . . . . 86.8(3) ?
Re1 P1 C24 C25 . . . . -34.8(3) ?
C30 P1 C24 C29 . . . . 21.4(3) ?
C36 P1 C24 C29 . . . . -89.3(3) ?
Re1 P1 C24 C29 . . . . 149.1(2) ?
C29 C24 C25 C26 . . . . -0.5(5) ?
P1 C24 C25 C26 . . . . -176.6(3) ?
C24 C25 C26 C27 . . . . 0.5(6) ?
C25 C26 C27 C28 . . . . 0.4(6) ?
C26 C27 C28 C29 . . . . -1.4(7) ?
C27 C28 C29 C24 . . . . 1.3(6) ?
C25 C24 C29 C28 . . . . -0.4(5) ?
P1 C24 C29 C28 . . . . 175.8(3) ?
C36 P1 C30 C31 . . . . -171.7(3) ?
C24 P1 C30 C31 . . . . 78.2(3) ?
Re1 P1 C30 C31 . . . . -50.8(4) ?
C36 P1 C30 C35 . . . . 16.1(4) ?
C24 P1 C30 C35 . . . . -93.9(3) ?
Re1 P1 C30 C35 . . . . 137.0(3) ?
C35 C30 C31 C32 . . . . 0.1(7) ?
P1 C30 C31 C32 . . . . -172.2(4) ?
C30 C31 C32 C33 . . . . -0.6(8) ?
C31 C32 C33 C34 . . . . 0.3(9) ?
C32 C33 C34 C35 . . . . 0.6(9) ?
C33 C34 C35 C30 . . . . -1.2(7) ?
C31 C30 C35 C34 . . . . 0.8(6) ?
P1 C30 C35 C34 . . . . 172.9(3) ?
C30 P1 C36 C41 . . . . -113.3(3) ?
C24 P1 C36 C41 . . . . -4.6(3) ?
Re1 P1 C36 C41 . . . . 122.1(2) ?
C30 P1 C36 C37 . . . . 68.0(3) ?
C24 P1 C36 C37 . . . . 176.7(2) ?
Re1 P1 C36 C37 . . . . -56.6(3) ?
C41 C36 C37 C38 . . . . 1.1(5) ?
P1 C36 C37 C38 . . . . 179.9(2) ?
C36 C37 C38 C39 . . . . 0.0(5) ?
C37 C38 C39 C40 . . . . -1.1(5) ?
C38 C39 C40 C41 . . . . 1.2(5) ?
C39 C40 C41 C36 . . . . -0.1(5) ?
C37 C36 C41 C40 . . . . -1.1(5) ?
P1 C36 C41 C40 . . . . -179.8(2) ?
F1 F4 B1 F2 2_765 . . . 102.9(9) ?
F1 F4 B1 F1 2_765 . . . -24.7(11) ?
F1 F4 B1 F3 2_765 . . . -141.8(8) ?
B2 F7 B2 F6 2 . . . -117.3(9) ?
B2 F7 B2 F5 2 . . . 121.9(9) ?
B2 F7 B2 F7 2 . . 2 0.0000(10) ?
