#------------------------------------------------------------------------------
#$Date: 2023-03-10 11:16:14 +0200 (Fri, 10 Mar 2023) $
#$Revision: 281800 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106908.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_8106908
loop_
_publ_author_name
'Nkoe, Pheello Isaac'
'Koen, Renier'
'Brink, Alice'
'Schutte-Smith, Marietjie'
_publ_section_title
;
 Crystal structure of hexacarbonyl bis(\m2-2-methoxybenzenethiolato-\k2
 S)pyridine(triphenylphosphane)dirhenium(I), C43H34NO8PS2Re2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              461
_journal_page_last               464
_journal_paper_doi               10.1515/ncrs-2015-0139
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C43 H34 N O8 P Re2 S2'
_chemical_formula_sum            'C43 H34 N O8 P Re2 S2'
_chemical_formula_weight         1160.22
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 108.735(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.165(8)
_cell_length_b                   19.027(11)
_cell_length_c                   18.848(14)
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.62
_cell_volume                     4131(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_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  0.0921
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         3.13
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.047
_exptl_absorpt_correction_T_max  0.471
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.3429
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+3.6496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                7808
_reflns_number_total             9952
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2015-0139_suppl.cif
_cod_data_source_block           15rpn1_0ma
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106908
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.3698(4) 0.0675(2) 0.9270(3) 0.0418(11) Uani d 1 . . C
C2 0.2817(4) -0.0078(2) 0.7962(3) 0.0367(10) Uani d 1 . . C
C3 0.5058(4) 0.0381(2) 0.8376(2) 0.0333(10) Uani d 1 . . C
C4 0.0449(4) 0.1110(3) 0.5494(3) 0.0449(12) Uani d 1 . . C
C5 -0.0645(4) 0.1549(2) 0.6478(3) 0.0412(11) Uani d 1 . . C
C6 0.0393(4) 0.0354(3) 0.6709(3) 0.0422(11) Uani d 1 . . C
C11 0.6093(4) 0.1869(2) 0.9323(2) 0.0332(10) Uani d 1 . . C
C12 0.6910(4) 0.2397(2) 0.9398(3) 0.0416(11) Uani d 1 . . C
H12 0.6734 0.279 0.9069 0.05 Uiso calc 1 . . H
C13 0.7979(5) 0.2353(3) 0.9949(3) 0.0575(15) Uani d 1 . . C
H13 0.854 0.2711 0.999 0.069 Uiso calc 1 . . H
C14 0.8239(5) 0.1799(3) 1.0436(3) 0.0667(17) Uani d 1 . . C
H14 0.8969 0.178 1.0821 0.08 Uiso calc 1 . . H
C15 0.7444(5) 0.1273(3) 1.0368(3) 0.0555(14) Uani d 1 . . C
H15 0.7631 0.0882 1.0699 0.067 Uiso calc 1 . . H
C16 0.6371(4) 0.1308(2) 0.9819(3) 0.0418(11) Uani d 1 . . C
H16 0.5819 0.0945 0.9782 0.05 Uiso calc 1 . . H
C21 0.5005(4) 0.2444(2) 0.7882(2) 0.0326(10) Uani d 1 . . C
C22 0.4866(5) 0.3154(3) 0.7759(3) 0.0568(15) Uani d 1 . . C
H22 0.4523 0.343 0.8051 0.068 Uiso calc 1 . . H
C23 0.5229(6) 0.3472(3) 0.7201(4) 0.0738(19) Uani d 1 . . C
H23 0.5121 0.3963 0.7113 0.089 Uiso calc 1 . . H
C24 0.5737(5) 0.3081(3) 0.6785(3) 0.0668(18) Uani d 1 . . C
H24 0.5989 0.3299 0.6411 0.08 Uiso calc 1 . . H
C25 0.5879(5) 0.2382(3) 0.6908(3) 0.0601(16) Uani d 1 . . C
H25 0.6237 0.211 0.6622 0.072 Uiso calc 1 . . H
C26 0.5509(4) 0.2063(2) 0.7446(3) 0.0436(12) Uani d 1 . . C
H26 0.5604 0.1569 0.7519 0.052 Uiso calc 1 . . H
C31 0.3985(3) 0.2620(2) 0.9061(2) 0.0271(9) Uani d 1 . . C
C32 0.3029(4) 0.3001(2) 0.8623(3) 0.0398(11) Uani d 1 . . C
H32 0.2713 0.2906 0.8102 0.048 Uiso calc 1 . . H
C33 0.2530(4) 0.3523(2) 0.8945(3) 0.0488(13) Uani d 1 . . C
H33 0.1876 0.3779 0.8644 0.059 Uiso calc 1 . . H
C34 0.2988(5) 0.3664(3) 0.9696(3) 0.0514(14) Uani d 1 . . C
H34 0.2664 0.4028 0.9911 0.062 Uiso calc 1 . . H
C35 0.3905(5) 0.3285(3) 1.0136(3) 0.0501(13) Uani d 1 . . C
H35 0.4203 0.3377 1.0659 0.06 Uiso calc 1 . . H
C36 0.4404(4) 0.2763(2) 0.9820(3) 0.0395(11) Uani d 1 . . C
H36 0.5043 0.2501 1.0131 0.047 Uiso calc 1 . . H
C41 0.3337(4) 0.0284(2) 0.6346(2) 0.0311(9) Uani d 1 . . C
C42 0.2451(4) -0.0139(2) 0.5914(3) 0.0417(11) Uani d 1 . . C
H42 0.1685 -0.0075 0.5932 0.05 Uiso calc 1 . . H
C43 0.2661(5) -0.0657(2) 0.5454(3) 0.0513(14) Uani d 1 . . C
H43 0.2042 -0.0942 0.5159 0.062 Uiso calc 1 . . H
C44 0.3755(5) -0.0755(2) 0.5427(3) 0.0527(14) Uani d 1 . . C
H44 0.389 -0.11 0.5099 0.063 Uiso calc 1 . . H
C45 0.4660(4) -0.0364(2) 0.5863(3) 0.0433(12) Uani d 1 . . C
H45 0.5422 -0.0445 0.5848 0.052 Uiso calc 1 . . H
C46 0.4468(4) 0.0155(2) 0.6334(2) 0.0344(10) Uani d 1 . . C
C47 0.6509(4) 0.0400(3) 0.6839(4) 0.0696(18) Uani d 1 . . C
H47A 0.7034 0.0737 0.7174 0.104 Uiso calc 1 . . H
H47B 0.6603 0.0424 0.6342 0.104 Uiso calc 1 . . H
H47C 0.6693 -0.0076 0.7041 0.104 Uiso calc 1 . . H
C51 0.0723(4) 0.1236(2) 0.8356(3) 0.0378(11) Uani d 1 . . C
C52 0.0762(5) 0.0592(3) 0.8693(3) 0.0506(13) Uani d 1 . . C
H52 0.1376 0.0277 0.8711 0.061 Uiso calc 1 . . H
C53 -0.0074(6) 0.0394(3) 0.9006(3) 0.0716(18) Uani d 1 . . C
H53 -0.0024 -0.005 0.9246 0.086 Uiso calc 1 . . H
C54 -0.0974(6) 0.0837(4) 0.8970(4) 0.084(2) Uani d 1 . . C
H54 -0.1562 0.0694 0.9171 0.1 Uiso calc 1 . . H
C55 -0.1036(5) 0.1493(4) 0.8644(4) 0.077(2) Uani d 1 . . C
H55 -0.1662 0.1799 0.8623 0.092 Uiso calc 1 . . H
C56 -0.0171(4) 0.1709(3) 0.8342(3) 0.0522(14) Uani d 1 . . C
C57 -0.0946(6) 0.2881(4) 0.8079(5) 0.101(3) Uani d 1 . . C
H57A -0.0824 0.3305 0.782 0.152 Uiso calc 1 . . H
H57B -0.0814 0.299 0.8609 0.152 Uiso calc 1 . . H
H57C -0.1745 0.2715 0.785 0.152 Uiso calc 1 . . H
C61 0.1935(5) 0.2543(3) 0.5898(4) 0.0703(19) Uani d 1 . . C
H61 0.2126 0.2172 0.5621 0.084 Uiso calc 1 . . H
C62 0.2206(6) 0.3217(4) 0.5759(5) 0.095(3) Uani d 1 . . C
H62 0.2574 0.3306 0.5394 0.114 Uiso calc 1 . . H
C63 0.1944(6) 0.3759(3) 0.6149(5) 0.087(2) Uani d 1 . . C
H63 0.2135 0.423 0.6068 0.105 Uiso calc 1 . . H
C64 0.1400(5) 0.3607(3) 0.6660(4) 0.0659(17) Uani d 1 . . C
H64 0.1199 0.3974 0.6938 0.079 Uiso calc 1 . . H
C65 0.1144(4) 0.2917(3) 0.6772(3) 0.0486(13) Uani d 1 . . C
H65 0.0758 0.2819 0.7126 0.058 Uiso calc 1 . . H
N6 0.1417(3) 0.23807(19) 0.6401(2) 0.0420(10) Uani d 1 . . N
O1 0.3731(3) 0.0579(2) 0.9874(2) 0.0635(11) Uani d 1 . . O
O2 0.2407(3) -0.06190(17) 0.7810(2) 0.0579(10) Uani d 1 . . O
O3 0.5943(3) 0.01183(17) 0.8468(2) 0.0520(9) Uani d 1 . . O
O4 0.0181(4) 0.1013(2) 0.4867(2) 0.0740(12) Uani d 1 . . O
O5 -0.1589(3) 0.1663(2) 0.6436(2) 0.0621(10) Uani d 1 . . O
O6 0.0012(3) -0.01775(19) 0.6794(2) 0.0643(11) Uani d 1 . . O
O46 0.5329(3) 0.05671(17) 0.67781(19) 0.0460(8) Uani d 1 . . O
O56 -0.0153(3) 0.2345(2) 0.8021(2) 0.0645(11) Uani d 1 . . O
P1 0.46485(9) 0.19625(5) 0.86182(6) 0.0276(2) Uani d 1 . . P
S1 0.30648(9) 0.10391(5) 0.68347(6) 0.0285(2) Uani d 1 . . S
S2 0.17499(9) 0.15229(5) 0.79238(6) 0.0321(2) Uani d 1 . . S
Re1 0.35833(2) 0.08222(2) 0.82395(2) 0.02672(5) Uani d 1 . . Re
Re2 0.09088(2) 0.12764(2) 0.65538(2) 0.03188(6) Uani d 1 . . Re
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'
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'
Br Br -0.2901 2.4595 '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'
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 177.8(5) . .
O2 C2 Re1 177.4(4) . .
O3 C3 Re1 179.1(4) . .
O4 C4 Re2 179.7(5) . .
O5 C5 Re2 175.3(4) . .
O6 C6 Re2 175.3(4) . .
C12 C11 C16 118.5(4) . .
C12 C11 P1 119.3(3) . .
C16 C11 P1 122.0(3) . .
C13 C12 C11 120.1(5) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 120.7(5) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C13 C14 C15 119.8(5) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C14 C15 C16 120.2(5) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C15 C16 C11 120.5(5) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
C22 C21 C26 118.1(4) . .
C22 C21 P1 125.2(4) . .
C26 C21 P1 116.6(3) . .
C21 C22 C23 120.1(5) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.3(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C25 C24 C23 119.6(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 120.5(5) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C25 C26 C21 121.3(5) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
C36 C31 C32 118.1(4) . .
C36 C31 P1 122.4(3) . .
C32 C31 P1 119.5(3) . .
C31 C32 C33 120.5(5) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C34 C33 C32 119.8(5) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C35 C34 C33 120.5(5) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C36 120.0(5) . .
C34 C35 H35 120 . .
C36 C35 H35 120 . .
C31 C36 C35 121.0(4) . .
C31 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C42 C41 C46 118.2(4) . .
C42 C41 S1 122.1(3) . .
C46 C41 S1 119.4(3) . .
C41 C42 C43 121.0(4) . .
C41 C42 H42 119.5 . .
C43 C42 H42 119.5 . .
C44 C43 C42 120.0(5) . .
C44 C43 H43 120 . .
C42 C43 H43 120 . .
C43 C44 C45 120.7(5) . .
C43 C44 H44 119.6 . .
C45 C44 H44 119.6 . .
C44 C45 C46 120.2(4) . .
C44 C45 H45 119.9 . .
C46 C45 H45 119.9 . .
O46 C46 C45 123.1(4) . .
O46 C46 C41 117.0(4) . .
C45 C46 C41 119.9(4) . .
O46 C47 H47A 109.5 . .
O46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
O46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C52 C51 C56 119.4(4) . .
C52 C51 S2 124.0(4) . .
C56 C51 S2 116.5(4) . .
C51 C52 C53 121.3(5) . .
C51 C52 H52 119.3 . .
C53 C52 H52 119.3 . .
C54 C53 C52 119.9(6) . .
C54 C53 H53 120.1 . .
C52 C53 H53 120.1 . .
C53 C54 C55 120.5(5) . .
C53 C54 H54 119.8 . .
C55 C54 H54 119.8 . .
C54 C55 C56 120.2(6) . .
C54 C55 H55 119.9 . .
C56 C55 H55 119.9 . .
O56 C56 C51 117.2(4) . .
O56 C56 C55 124.1(5) . .
C51 C56 C55 118.6(5) . .
O56 C57 H57A 109.5 . .
O56 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O56 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N6 C61 C62 123.3(6) . .
N6 C61 H61 118.3 . .
C62 C61 H61 118.3 . .
C63 C62 C61 119.6(6) . .
C63 C62 H62 120.2 . .
C61 C62 H62 120.2 . .
C62 C63 C64 118.1(6) . .
C62 C63 H63 120.9 . .
C64 C63 H63 120.9 . .
C63 C64 C65 119.5(6) . .
C63 C64 H64 120.2 . .
C65 C64 H64 120.2 . .
N6 C65 C64 122.7(5) . .
N6 C65 H65 118.7 . .
C64 C65 H65 118.7 . .
C61 N6 C65 116.7(4) . .
C61 N6 Re2 121.5(4) . .
C65 N6 Re2 121.6(3) . .
C46 O46 C47 118.2(4) . .
C56 O56 C57 119.6(5) . .
C21 P1 C31 104.53(19) . .
C21 P1 C11 101.1(2) . .
C31 P1 C11 101.28(19) . .
C21 P1 Re1 116.37(14) . .
C31 P1 Re1 117.23(13) . .
C11 P1 Re1 114.08(14) . .
C41 S1 Re2 112.54(15) . .
C41 S1 Re1 112.23(14) . .
Re2 S1 Re1 98.01(3) . .
C51 S2 Re2 107.48(16) . .
C51 S2 Re1 115.48(16) . .
Re2 S2 Re1 100.59(4) . .
C3 Re1 C1 92.22(19) . .
C3 Re1 C2 89.84(18) . .
C1 Re1 C2 90.96(19) . .
C3 Re1 S2 171.01(13) . .
C1 Re1 S2 95.06(14) . .
C2 Re1 S2 95.28(13) . .
C3 Re1 P1 88.00(13) . .
C1 Re1 P1 88.60(14) . .
C2 Re1 P1 177.78(13) . .
S2 Re1 P1 86.93(4) . .
C3 Re1 S1 96.83(13) . .
C1 Re1 S1 170.34(15) . .
C2 Re1 S1 85.71(14) . .
S2 Re1 S1 76.26(3) . .
P1 Re1 S1 95.06(4) . .
C6 Re2 C4 90.4(2) . .
C6 Re2 C5 84.02(19) . .
C4 Re2 C5 90.9(2) . .
C6 Re2 N6 176.16(16) . .
C4 Re2 N6 91.18(19) . .
C5 Re2 N6 92.47(17) . .
C6 Re2 S2 93.42(15) . .
C4 Re2 S2 172.97(14) . .
C5 Re2 S2 95.33(15) . .
N6 Re2 S2 85.33(11) . .
C6 Re2 S1 99.88(14) . .
C4 Re2 S1 97.12(14) . .
C5 Re2 S1 171.01(15) . .
N6 Re2 S1 83.37(10) . .
S2 Re2 S1 76.44(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.141(5)
C1 Re1 . 1.923(5)
C2 O2 . 1.140(5)
C2 Re1 . 1.939(5)
C3 O3 . 1.148(5)
C3 Re1 . 1.922(4)
C4 O4 . 1.136(6)
C4 Re2 . 1.919(5)
C5 O5 . 1.147(5)
C5 Re2 . 1.920(5)
C6 O6 . 1.145(5)
C6 Re2 . 1.918(5)
C11 C12 . 1.388(6)
C11 C16 . 1.388(6)
C11 P1 . 1.840(5)
C12 C13 . 1.382(7)
C12 H12 . 0.95
C13 C14 . 1.365(8)
C13 H13 . 0.95
C14 C15 . 1.369(8)
C14 H14 . 0.95
C15 C16 . 1.382(7)
C15 H15 . 0.95
C16 H16 . 0.95
C21 C22 . 1.371(6)
C21 C26 . 1.379(6)
C21 P1 . 1.828(4)
C22 C23 . 1.401(7)
C22 H22 . 0.95
C23 C24 . 1.365(8)
C23 H23 . 0.95
C24 C25 . 1.351(8)
C24 H24 . 0.95
C25 C26 . 1.376(6)
C25 H25 . 0.95
C26 H26 . 0.95
C31 C36 . 1.382(6)
C31 C32 . 1.394(6)
C31 P1 . 1.830(4)
C32 C33 . 1.400(6)
C32 H32 . 0.95
C33 C34 . 1.370(7)
C33 H33 . 0.95
C34 C35 . 1.363(7)
C34 H34 . 0.95
C35 C36 . 1.394(6)
C35 H35 . 0.95
C36 H36 . 0.95
C41 C42 . 1.382(6)
C41 C46 . 1.405(6)
C41 S1 . 1.794(4)
C42 C43 . 1.389(6)
C42 H42 . 0.95
C43 C44 . 1.362(7)
C43 H43 . 0.95
C44 C45 . 1.364(7)
C44 H44 . 0.95
C45 C46 . 1.396(6)
C45 H45 . 0.95
C46 O46 . 1.359(5)
C47 O46 . 1.439(5)
C47 H47A . 0.98
C47 H47B . 0.98
C47 H47C . 0.98
C51 C52 . 1.373(6)
C51 C56 . 1.406(6)
C51 S2 . 1.782(5)
C52 C53 . 1.383(7)
C52 H52 . 0.95
C53 C54 . 1.367(8)
C53 H53 . 0.95
C54 C55 . 1.383(9)
C54 H54 . 0.95
C55 C56 . 1.408(7)
C55 H55 . 0.95
C56 O56 . 1.357(6)
C57 O56 . 1.432(6)
C57 H57A . 0.98
C57 H57B . 0.98
C57 H57C . 0.98
C61 N6 . 1.332(6)
C61 C62 . 1.370(8)
C61 H61 . 0.95
C62 C63 . 1.363(10)
C62 H62 . 0.95
C63 C64 . 1.363(9)
C63 H63 . 0.95
C64 C65 . 1.381(7)
C64 H64 . 0.95
C65 N6 . 1.338(6)
C65 H65 . 0.95
N6 Re2 . 2.235(4)
P1 Re1 . 2.5103(12)
S1 Re2 . 2.5439(15)
S1 Re1 . 2.5507(13)
S2 Re2 . 2.4974(13)
S2 Re1 . 2.5007(13)
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 C11 C12 C13 1.0(7) . . . .
P1 C11 C12 C13 176.7(4) . . . .
C11 C12 C13 C14 -1.3(8) . . . .
C12 C13 C14 C15 1.6(9) . . . .
C13 C14 C15 C16 -1.5(9) . . . .
C14 C15 C16 C11 1.1(8) . . . .
C12 C11 C16 C15 -0.9(7) . . . .
P1 C11 C16 C15 -176.5(4) . . . .
C26 C21 C22 C23 0.2(8) . . . .
P1 C21 C22 C23 176.5(5) . . . .
C21 C22 C23 C24 -0.9(10) . . . .
C22 C23 C24 C25 0.6(10) . . . .
C23 C24 C25 C26 0.4(10) . . . .
C24 C25 C26 C21 -1.2(9) . . . .
C22 C21 C26 C25 0.8(8) . . . .
P1 C21 C26 C25 -175.8(4) . . . .
C36 C31 C32 C33 1.3(6) . . . .
P1 C31 C32 C33 -177.9(3) . . . .
C31 C32 C33 C34 0.4(7) . . . .
C32 C33 C34 C35 -1.9(8) . . . .
C33 C34 C35 C36 1.8(8) . . . .
C32 C31 C36 C35 -1.5(6) . . . .
P1 C31 C36 C35 177.7(4) . . . .
C34 C35 C36 C31 0.0(7) . . . .
C46 C41 C42 C43 -2.8(7) . . . .
S1 C41 C42 C43 170.4(4) . . . .
C41 C42 C43 C44 0.2(8) . . . .
C42 C43 C44 C45 2.0(8) . . . .
C43 C44 C45 C46 -1.5(8) . . . .
C44 C45 C46 O46 -179.4(4) . . . .
C44 C45 C46 C41 -1.1(7) . . . .
C42 C41 C46 O46 -178.4(4) . . . .
S1 C41 C46 O46 8.2(5) . . . .
C42 C41 C46 C45 3.2(6) . . . .
S1 C41 C46 C45 -170.2(3) . . . .
C56 C51 C52 C53 1.3(8) . . . .
S2 C51 C52 C53 -178.7(4) . . . .
C51 C52 C53 C54 1.3(9) . . . .
C52 C53 C54 C55 -2.1(11) . . . .
C53 C54 C55 C56 0.3(11) . . . .
C52 C51 C56 O56 178.2(5) . . . .
S2 C51 C56 O56 -1.8(6) . . . .
C52 C51 C56 C55 -3.0(8) . . . .
S2 C51 C56 C55 177.0(4) . . . .
C54 C55 C56 O56 -179.0(6) . . . .
C54 C55 C56 C51 2.3(9) . . . .
N6 C61 C62 C63 0.2(12) . . . .
C61 C62 C63 C64 -1.0(12) . . . .
C62 C63 C64 C65 0.6(10) . . . .
C63 C64 C65 N6 0.6(9) . . . .
C62 C61 N6 C65 1.0(9) . . . .
C62 C61 N6 Re2 176.5(5) . . . .
C64 C65 N6 C61 -1.3(8) . . . .
C64 C65 N6 Re2 -176.9(4) . . . .
C45 C46 O46 C47 -8.2(7) . . . .
C41 C46 O46 C47 173.4(4) . . . .
C51 C56 O56 C57 -171.7(5) . . . .
C55 C56 O56 C57 9.6(9) . . . .
C22 C21 P1 C31 4.5(5) . . . .
C26 C21 P1 C31 -179.1(4) . . . .
C22 C21 P1 C11 -100.3(5) . . . .
C26 C21 P1 C11 76.1(4) . . . .
C22 C21 P1 Re1 135.5(4) . . . .
C26 C21 P1 Re1 -48.1(4) . . . .
C36 C31 P1 C21 -123.7(4) . . . .
C32 C31 P1 C21 55.5(4) . . . .
C36 C31 P1 C11 -19.0(4) . . . .
C32 C31 P1 C11 160.2(3) . . . .
C36 C31 P1 Re1 105.8(3) . . . .
C32 C31 P1 Re1 -75.0(3) . . . .
C12 C11 P1 C21 33.1(4) . . . .
C16 C11 P1 C21 -151.3(4) . . . .
C12 C11 P1 C31 -74.4(4) . . . .
C16 C11 P1 C31 101.2(4) . . . .
C12 C11 P1 Re1 158.8(3) . . . .
C16 C11 P1 Re1 -25.6(4) . . . .
C42 C41 S1 Re2 -4.5(4) . . . .
C46 C41 S1 Re2 168.6(3) . . . .
C42 C41 S1 Re1 105.0(4) . . . .
C46 C41 S1 Re1 -81.9(3) . . . .
C52 C51 S2 Re2 96.1(4) . . . .
C56 C51 S2 Re2 -83.9(4) . . . .
C52 C51 S2 Re1 -15.2(5) . . . .
C56 C51 S2 Re1 164.8(3) . . . .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{950391a2-ad71-4722-ad9d-c8614b9890ce} ? ? ?
{6b6b1c12-c67e-42bc-b673-32ae24a54501} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{950391a2-ad71-4722-ad9d-c8614b9890ce} '_publcif_info_datablock.publ_exptl'
loop_
_publcif_info_cif.paper_type
CE
