#------------------------------------------------------------------------------
#$Date: 2017-01-09 05:24:33 +0200 (Mon, 09 Jan 2017) $
#$Revision: 190152 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/09/7040914.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_7040914
loop_
_publ_author_name
'Beltrán, Tomás F'
'Zaragoza, Guillermo'
'Delaude, Lionel'
_publ_section_title
;
 Synthesis, characterization, and gas-phase fragmentation of
 rhenium-carbonyl complexes bearing imidazol(in)ium-2-dithiocarboxylate
 ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18346
_journal_page_last               18355
_journal_paper_doi               10.1039/c6dt03428d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C30 H24 N2 O8 Re2 S2 '
_chemical_formula_sum            'C30 H24 N2 O8 Re2 S2'
_chemical_formula_weight         977.03
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-07-08T13:30:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.425(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1803(9)
_cell_length_b                   12.7701(5)
_cell_length_c                   15.0641(8)
_cell_measurement_reflns_used    1940
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_cell_volume                     3184.3(3)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69169
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    7.778
_exptl_absorpt_correction_T_max  0.3627
_exptl_absorpt_correction_T_min  0.1668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.65
_refine_diff_density_min         -2.388
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0323P)²+5.4341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0658
_reflns_Friedel_coverage         0
_reflns_number_gt                9141
_reflns_number_total             9710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt03428d2.cif
_cod_data_source_block           Complex7
_cod_depositor_comments
'Adding full bibliography for 7040909--7040918.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7040914
_shelx_estimated_absorpt_t_min   0.172
_shelx_estimated_absorpt_t_max   0.8
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.0994(3) 0.8464(4) 0.8032(3) 0.0155(9) Uani 1 1 d . . .
O1 O 0.1086(2) 0.9325(3) 0.7853(3) 0.0249(8) Uani 1 1 d . . .
C2 C 0.1875(3) 0.6886(4) 0.9367(4) 0.0172(9) Uani 1 1 d . . .
O2 O 0.2506(2) 0.6773(3) 0.9977(3) 0.0249(8) Uani 1 1 d . . .
C3 C 0.1160(3) 0.6513(4) 0.7311(4) 0.0157(9) Uani 1 1 d . . .
O3 O 0.1340(2) 0.6198(3) 0.6719(3) 0.0227(8) Uani 1 1 d . . .
C4 C 0.0249(3) 0.7553(3) 0.9116(4) 0.0154(9) Uani 1 1 d . . .
O4 O -0.0080(2) 0.7859(3) 0.9568(3) 0.0253(8) Uani 1 1 d . . .
Re1 Re 0.08108(2) 0.70472(2) 0.83170(2) 0.01268(4) Uani 1 1 d . . .
S1 S 0.05506(7) 0.52058(8) 0.85811(9) 0.0146(2) Uani 1 1 d . . .
C5 C 0 0.4646(5) 0.75 0.0133(12) Uani 1 2 d S T P
C6 C 0 0.3494(5) 0.75 0.0133(12) Uani 1 2 d S T P
N1 N 0.0653(2) 0.2864(3) 0.7777(3) 0.0170(8) Uani 1 1 d . . .
C7 C 0.0412(3) 0.1828(4) 0.7676(5) 0.0235(11) Uani 1 1 d . . .
H7 H 0.0754 0.1231 0.7822 0.028 Uiso 1 1 calc R U .
C8 C 0.1479(3) 0.3273(4) 0.8134(4) 0.0154(9) Uani 1 1 d . . .
C9 C 0.1730(3) 0.3687(4) 0.7457(4) 0.0161(9) Uani 1 1 d . . .
C10 C 0.2465(3) 0.4231(4) 0.7827(4) 0.0190(10) Uani 1 1 d . . .
H10 H 0.2659 0.4518 0.7383 0.023 Uiso 1 1 calc R U .
C11 C 0.2914(3) 0.4362(4) 0.8809(4) 0.0198(10) Uani 1 1 d . . .
C12 C 0.2654(3) 0.3875(4) 0.9462(4) 0.0171(9) Uani 1 1 d . . .
H12 H 0.2979 0.3928 1.0142 0.021 Uiso 1 1 calc R U .
C13 C 0.1932(3) 0.3316(4) 0.9141(4) 0.0159(9) Uani 1 1 d . . .
C14 C 0.1251(3) 0.3579(5) 0.6387(4) 0.0236(11) Uani 1 1 d . . .
H14A H 0.1147 0.2836 0.6219 0.035 Uiso 1 1 calc R U .
H14B H 0.1553 0.3881 0.6041 0.035 Uiso 1 1 calc R U .
H14C H 0.0736 0.395 0.6197 0.035 Uiso 1 1 calc R U .
C15 C 0.3666(3) 0.5024(5) 0.9190(4) 0.0274(12) Uani 1 1 d . . .
H15A H 0.4056 0.4739 0.896 0.041 Uiso 1 1 calc R U .
H15B H 0.3902 0.502 0.9905 0.041 Uiso 1 1 calc R U .
H15C H 0.3528 0.5744 0.8954 0.041 Uiso 1 1 calc R U .
C16 C 0.1645(3) 0.2835(4) 0.9857(4) 0.0243(11) Uani 1 1 d . . .
H16A H 0.1114 0.3121 0.9746 0.036 Uiso 1 1 calc R U .
H16B H 0.2031 0.2998 1.0524 0.036 Uiso 1 1 calc R U .
H16C H 0.1605 0.2074 0.9767 0.036 Uiso 1 1 calc R U .
C1B C 0.4056(3) 0.6155(4) 0.7192(4) 0.0194(9) Uani 1 1 d . . .
O1B O 0.3964(3) 0.5284(3) 0.6946(3) 0.0293(9) Uani 1 1 d . . .
C2B C 0.3204(3) 0.7757(4) 0.7706(4) 0.0202(10) Uani 1 1 d . . .
O2B O 0.2599(3) 0.7858(4) 0.7748(4) 0.0365(11) Uani 1 1 d . . .
C3B C 0.3775(3) 0.8107(4) 0.6240(4) 0.0159(9) Uani 1 1 d . . .
O3B O 0.3520(2) 0.8440(3) 0.5465(3) 0.0236(8) Uani 1 1 d . . .
C4B C 0.4831(3) 0.7175(4) 0.8981(4) 0.0187(10) Uani 1 1 d . . .
O4B O 0.5174(3) 0.6950(3) 0.9784(3) 0.0308(9) Uani 1 1 d . . .
S1B S 0.44851(6) 0.94399(9) 0.80789(9) 0.0138(2) Uani 1 1 d . . .
Re1B Re 0.42225(2) 0.75926(2) 0.76011(2) 0.01247(4) Uani 1 1 d . . .
C5B C 0.5 1.0004(5) 0.75 0.0135(12) Uani 1 2 d S T P
C6B C 0.5 1.1151(5) 0.75 0.0151(12) Uani 1 2 d S T P
N1B N 0.4342(2) 1.1768(3) 0.7152(3) 0.0201(9) Uani 1 1 d . . .
C7B C 0.4590(4) 1.2802(4) 0.7292(5) 0.0337(15) Uani 1 1 d . . .
H7B H 0.425 1.3401 0.7127 0.04 Uiso 1 1 calc R U .
C8B C 0.3517(3) 1.1395(3) 0.6698(4) 0.0175(9) Uani 1 1 d . . .
C9B C 0.3225(3) 1.1030(4) 0.5746(4) 0.0200(10) Uani 1 1 d . . .
C10B C 0.2451(3) 1.0599(4) 0.5364(4) 0.0202(10) Uani 1 1 d . . .
H28 H 0.2233 1.0334 0.4717 0.024 Uiso 1 1 calc R U .
C11B C 0.1989(3) 1.0545(4) 0.5901(4) 0.0231(11) Uani 1 1 d . . .
C12B C 0.2310(3) 1.0936(4) 0.6835(4) 0.0245(11) Uani 1 1 d . . .
H26 H 0.1993 1.0908 0.7202 0.029 Uiso 1 1 calc R U .
C13B C 0.3079(3) 1.1371(4) 0.7263(4) 0.0216(10) Uani 1 1 d . . .
C14B C 0.3705(3) 1.1103(5) 0.5140(4) 0.0287(12) Uani 1 1 d . . .
H32A H 0.3947 1.1802 0.5213 0.043 Uiso 1 1 calc R U .
H32B H 0.3348 1.0982 0.4453 0.043 Uiso 1 1 calc R U .
H32C H 0.4134 1.0574 0.5359 0.043 Uiso 1 1 calc R U .
C15B C 0.1162(3) 1.0037(5) 0.5482(5) 0.0309(13) Uani 1 1 d . . .
H31A H 0.1207 0.9315 0.572 0.046 Uiso 1 1 calc R U .
H31B H 0.0949 1.0034 0.4769 0.046 Uiso 1 1 calc R U .
H31C H 0.0797 1.0432 0.5686 0.046 Uiso 1 1 calc R U .
C16B C 0.3422(4) 1.1745(6) 0.8307(5) 0.0347(14) Uani 1 1 d . . .
H30A H 0.3846 1.1262 0.8715 0.052 Uiso 1 1 calc R U .
H30B H 0.2991 1.1769 0.8538 0.052 Uiso 1 1 calc R U .
H30C H 0.3651 1.2447 0.8345 0.052 Uiso 1 1 calc R U .
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 0 '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'
O O 0.0106 0.006 '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 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O1 C1 Re1 178.3(4) . .
O2 C2 Re1 178.5(5) . .
O3 C3 Re1 178.2(4) . .
O4 C4 Re1 178.9(4) . .
C1 Re1 C2 94.3(2) . .
C1 Re1 C4 90.56(19) . .
C2 Re1 C4 97.5(2) . .
C1 Re1 C3 90.72(19) . .
C2 Re1 C3 93.4(2) . .
C4 Re1 C3 168.9(2) . .
C1 Re1 S1 176.66(14) . .
C2 Re1 S1 87.73(14) . .
C4 Re1 S1 91.80(13) . .
C3 Re1 S1 86.51(14) . .
C1 Re1 Re1 91.13(14) . 2_556
C2 Re1 Re1 173.83(14) . 2_556
C4 Re1 Re1 85.35(14) . 2_556
C3 Re1 Re1 83.58(14) . 2_556
S1 Re1 Re1 86.71(3) . 2_556
C5 S1 Re1 109.10(19) . .
C6 C5 S1 115.21(19) . .
C6 C5 S1 115.21(19) . 2_556
S1 C5 S1 129.6(4) . 2_556
N1 C6 N1 106.8(6) . 2_556
N1 C6 C5 126.6(3) . .
N1 C6 C5 126.6(3) 2_556 .
C6 N1 C7 109.8(4) . .
C6 N1 C8 122.5(4) . .
C7 N1 C8 127.7(4) . .
C7 C7 N1 106.8(3) 2_556 .
C7 C7 H7 126.6 2_556 .
N1 C7 H7 126.6 . .
C9 C8 C13 124.1(4) . .
C9 C8 N1 117.8(4) . .
C13 C8 N1 117.8(4) . .
C8 C9 C10 116.6(5) . .
C8 C9 C14 122.6(4) . .
C10 C9 C14 120.8(5) . .
C11 C10 C9 122.3(5) . .
C11 C10 H10 118.8 . .
C9 C10 H10 118.8 . .
C10 C11 C12 118.6(4) . .
C10 C11 C15 121.5(5) . .
C12 C11 C15 119.9(5) . .
C13 C12 C11 121.8(5) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C8 116.3(4) . .
C12 C13 C16 121.0(5) . .
C8 C13 C16 122.6(4) . .
C9 C14 H14A 109.5 . .
C9 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C9 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1B C1B Re1B 179.3(5) . .
O2B C2B Re1B 178.6(6) . .
O3B C3B Re1B 177.6(4) . .
O4B C4B Re1B 178.6(5) . .
C5B S1B Re1B 110.00(19) . .
C1B Re1B C2B 95.8(2) . .
C1B Re1B C3B 92.4(2) . .
C2B Re1B C3B 92.9(2) . .
C1B Re1B C4B 91.4(2) . .
C2B Re1B C4B 94.6(2) . .
C3B Re1B C4B 171.08(19) . .
C1B Re1B S1B 176.87(16) . .
C2B Re1B S1B 87.03(16) . .
C3B Re1B S1B 86.06(13) . .
C4B Re1B S1B 89.67(15) . .
C1B Re1B Re1B 89.87(15) . 2_656
C2B Re1B Re1B 173.66(16) . 2_656
C3B Re1B Re1B 83.94(13) . 2_656
C4B Re1B Re1B 88.04(15) . 2_656
S1B Re1B Re1B 87.25(3) . 2_656
C6B C5B S1B 115.36(19) . 2_656
C6B C5B S1B 115.35(19) . .
S1B C5B S1B 129.3(4) 2_656 .
N1B C6B N1B 108.3(6) 2_656 .
N1B C6B C5B 125.9(3) 2_656 .
N1B C6B C5B 125.9(3) . .
C6B N1B C7B 108.5(4) . .
C6B N1B C8B 124.9(4) . .
C7B N1B C8B 126.5(4) . .
C7B C7B N1B 107.3(3) 2_656 .
C7B C7B H7B 126.4 2_656 .
N1B C7B H7B 126.4 . .
C13B C8B C9B 123.7(5) . .
C13B C8B N1B 117.7(5) . .
C9B C8B N1B 118.5(5) . .
C8B C9B C10B 116.7(5) . .
C8B C9B C14B 122.4(5) . .
C10B C9B C14B 121.0(5) . .
C11B C10B C9B 122.0(5) . .
C11B C10B H28 119 . .
C9B C10B H28 119 . .
C12B C11B C10B 118.4(5) . .
C12B C11B C15B 120.7(5) . .
C10B C11B C15B 120.9(5) . .
C11B C12B C13B 122.7(5) . .
C11B C12B H26 118.7 . .
C13B C12B H26 118.7 . .
C8B C13B C12B 116.6(5) . .
C8B C13B C16B 122.5(5) . .
C12B C13B C16B 120.8(5) . .
C9B C14B H32A 109.5 . .
C9B C14B H32B 109.5 . .
H32A C14B H32B 109.5 . .
C9B C14B H32C 109.5 . .
H32A C14B H32C 109.5 . .
H32B C14B H32C 109.5 . .
C11B C15B H31A 109.5 . .
C11B C15B H31B 109.5 . .
H31A C15B H31B 109.5 . .
C11B C15B H31C 109.5 . .
H31A C15B H31C 109.5 . .
H31B C15B H31C 109.5 . .
C13B C16B H30A 109.5 . .
C13B C16B H30B 109.5 . .
H30A C16B H30B 109.5 . .
C13B C16B H30C 109.5 . .
H30A C16B H30C 109.5 . .
H30B C16B H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.160(6) .
C1 Re1 1.920(5) .
C2 O2 1.144(6) .
C2 Re1 1.938(5) .
C3 O3 1.142(6) .
C3 Re1 1.991(5) .
C4 O4 1.145(6) .
C4 Re1 1.982(5) .
Re1 S1 2.4632(11) .
Re1 Re1 2.9578(4) 2_556
S1 C5 1.679(3) .
C5 C6 1.471(9) .
C5 S1 1.679(3) 2_556
C6 N1 1.350(5) .
C6 N1 1.350(5) 2_556
N1 C7 1.381(6) .
N1 C8 1.467(6) .
C7 C7 1.369(10) 2_556
C7 H7 0.95 .
C8 C9 1.382(7) .
C8 C13 1.397(7) .
C9 C10 1.400(7) .
C9 C14 1.488(7) .
C10 C11 1.372(8) .
C10 H10 0.95 .
C11 C12 1.401(7) .
C11 C15 1.504(7) .
C12 C13 1.394(7) .
C12 H12 0.95 .
C13 C16 1.509(7) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C1B O1B 1.161(6) .
C1B Re1B 1.921(5) .
C2B O2B 1.134(6) .
C2B Re1B 1.935(5) .
C3B O3B 1.145(6) .
C3B Re1B 1.979(5) .
C4B O4B 1.144(7) .
C4B Re1B 1.982(5) .
S1B C5B 1.682(3) .
S1B Re1B 2.4550(11) .
Re1B Re1B 2.9661(4) 2_656
C5B C6B 1.465(9) .
C5B S1B 1.682(3) 2_656
C6B N1B 1.344(5) 2_656
C6B N1B 1.344(5) .
N1B C7B 1.382(7) .
N1B C8B 1.447(6) .
C7B C7B 1.357(12) 2_656
C7B H7B 0.95 .
C8B C13B 1.386(8) .
C8B C9B 1.389(8) .
C9B C10B 1.394(7) .
C9B C14B 1.504(7) .
C10B C11B 1.388(8) .
C10B H28 0.95 .
C11B C12B 1.374(8) .
C11B C15B 1.514(7) .
C12B C13B 1.391(8) .
C12B H26 0.95 .
C13B C16B 1.509(8) .
C14B H32A 0.98 .
C14B H32B 0.98 .
C14B H32C 0.98 .
C15B H31A 0.98 .
C15B H31B 0.98 .
C15B H31C 0.98 .
C16B H30A 0.98 .
C16B H30B 0.98 .
C16B H30C 0.98 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Re1 S1 C5 C6 162.48(3) . .
Re1 S1 C5 S1 -17.52(3) . 2_556
S1 C5 C6 N1 -57.0(2) . .
S1 C5 C6 N1 123.0(2) 2_556 .
S1 C5 C6 N1 123.0(2) . 2_556
S1 C5 C6 N1 -57.0(2) 2_556 2_556
N1 C6 N1 C7 -0.1(3) 2_556 .
C5 C6 N1 C7 179.9(3) . .
N1 C6 N1 C8 -179.6(5) 2_556 .
C5 C6 N1 C8 0.4(5) . .
C6 N1 C7 C7 0.2(8) . 2_556
C8 N1 C7 C7 179.6(6) . 2_556
C6 N1 C8 C9 -75.2(6) . .
C7 N1 C8 C9 105.4(6) . .
C6 N1 C8 C13 98.5(5) . .
C7 N1 C8 C13 -80.9(6) . .
C13 C8 C9 C10 -3.9(7) . .
N1 C8 C9 C10 169.5(4) . .
C13 C8 C9 C14 176.7(5) . .
N1 C8 C9 C14 -9.9(7) . .
C8 C9 C10 C11 -0.7(7) . .
C14 C9 C10 C11 178.7(5) . .
C9 C10 C11 C12 4.4(7) . .
C9 C10 C11 C15 -174.8(5) . .
C10 C11 C12 C13 -3.7(7) . .
C15 C11 C12 C13 175.5(5) . .
C11 C12 C13 C8 -0.4(7) . .
C11 C12 C13 C16 -177.4(5) . .
C9 C8 C13 C12 4.4(7) . .
N1 C8 C13 C12 -168.9(4) . .
C9 C8 C13 C16 -178.7(5) . .
N1 C8 C13 C16 8.0(7) . .
Re1B S1B C5B C6B 163.56(3) . .
Re1B S1B C5B S1B -16.44(3) . 2_656
S1B C5B C6B N1B -57.5(3) 2_656 2_656
S1B C5B C6B N1B 122.5(3) . 2_656
S1B C5B C6B N1B 122.5(3) 2_656 .
S1B C5B C6B N1B -57.5(3) . .
N1B C6B N1B C7B -0.6(4) 2_656 .
C5B C6B N1B C7B 179.4(4) . .
N1B C6B N1B C8B 178.8(6) 2_656 .
C5B C6B N1B C8B -1.2(6) . .
C6B N1B C7B C7B 1.5(10) . 2_656
C8B N1B C7B C7B -177.8(7) . 2_656
C6B N1B C8B C13B 100.0(5) . .
C7B N1B C8B C13B -80.8(7) . .
C6B N1B C8B C9B -76.5(6) . .
C7B N1B C8B C9B 102.7(7) . .
C13B C8B C9B C10B -1.4(7) . .
N1B C8B C9B C10B 174.9(4) . .
C13B C8B C9B C14B 177.8(5) . .
N1B C8B C9B C14B -5.9(7) . .
C8B C9B C10B C11B 0.7(7) . .
C14B C9B C10B C11B -178.5(5) . .
C9B C10B C11B C12B 0.3(7) . .
C9B C10B C11B C15B -177.7(5) . .
C10B C11B C12B C13B -0.7(8) . .
C15B C11B C12B C13B 177.3(5) . .
C9B C8B C13B C12B 1.0(7) . .
N1B C8B C13B C12B -175.3(4) . .
C9B C8B C13B C16B 178.2(5) . .
N1B C8B C13B C16B 1.9(7) . .
C11B C12B C13B C8B 0.1(8) . .
C11B C12B C13B C16B -177.1(5) . .
