#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:12:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/75/7057537.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_7057537
loop_
_publ_author_name
'Ledneva, Alexandra'
'Ferlay, Sylvie'
'Naumov, Nikolay G.'
'Mauro, Matteo'
'Cordier, Stéphane'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Hydrogen bonded networks based on hexarhenium(iii) chalcocyanide cluster
 complexes: structural and photophysical characterization
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11888
_journal_paper_doi               10.1039/C8NJ02310G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C6 N6 Re6 S8, 2(C14 H20 N4 O2)'
_chemical_formula_sum            'C34 H40 N14 O4 Re6 S8'
_chemical_formula_weight         2082.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-10 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.230(2)
_cell_angle_beta                 107.332(2)
_cell_angle_gamma                107.185(2)
_cell_formula_units_Z            1
_cell_length_a                   10.2728(4)
_cell_length_b                   11.2485(4)
_cell_length_c                   12.1798(5)
_cell_measurement_reflns_used    24000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     1194.45(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0439
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24080
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.148
_diffrn_reflns_theta_min         1.882
_exptl_absorpt_coefficient_mu    15.545
_exptl_absorpt_correction_T_max  0.571
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.895
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.166
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0625
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5515
_reflns_number_total             6447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02310g2.cif
_cod_data_source_block           e3410a_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057534--7057537.cif.
;
_cod_original_cell_volume        1194.45(8)
_cod_database_code               7057537
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.510
_shelx_estimated_absorpt_t_max   0.575
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C -0.1545(6) 0.0341(5) 0.3430(4) 0.0139(10) Uani 1 1 d . .
N1 N -0.2812(5) -0.0419(4) 0.2479(4) 0.0178(9) Uani 1 1 d . .
H1A H -0.2853 -0.0481 0.1734 0.021 Uiso 1 1 calc R U
C2 C -0.4161(6) -0.1170(6) 0.2600(5) 0.0243(12) Uani 1 1 d . .
H2A H -0.4217 -0.2082 0.2526 0.029 Uiso 1 1 calc R U
H2B H -0.5045 -0.1252 0.1923 0.029 Uiso 1 1 calc R U
C3 C -0.4166(6) -0.0480(6) 0.3831(5) 0.0223(12) Uani 1 1 d . .
H3 H -0.4965 -0.1124 0.3957 0.027 Uiso 1 1 calc R U
O1 O -0.4480(5) 0.0663(4) 0.3870(4) 0.0345(10) Uani 1 1 d . .
H1 H -0.3992 0.1109 0.3559 0.052 Uiso 1 1 calc R U
C4 C -0.2693(6) -0.0151(6) 0.4849(5) 0.0242(12) Uani 1 1 d . .
H4A H -0.2618 0.0433 0.5639 0.029 Uiso 1 1 calc R U
H4B H -0.2639 -0.0986 0.4946 0.029 Uiso 1 1 calc R U
N2 N -0.1444(5) 0.0527(4) 0.4562(4) 0.0184(9) Uani 1 1 d . .
H2C H -0.0593 0.1082 0.5179 0.022 Uiso 1 1 calc R U
C5 C -0.0196(5) 0.0938(5) 0.3216(4) 0.0143(10) Uani 1 1 d . .
C6 C 0.0783(5) 0.2259(5) 0.3903(4) 0.0156(10) Uani 1 1 d . .
H6 H 0.0559 0.2819 0.4476 0.019 Uiso 1 1 calc R U
C7 C 0.2093(6) 0.2751(5) 0.3744(4) 0.0181(11) Uani 1 1 d . .
H7 H 0.2764 0.3658 0.4204 0.022 Uiso 1 1 calc R U
C8 C 0.2429(5) 0.1928(5) 0.2919(4) 0.0145(10) Uani 1 1 d . .
C9 C 0.1434(6) 0.0640(5) 0.2218(5) 0.0192(11) Uani 1 1 d . .
H9 H 0.1650 0.0092 0.1629 0.023 Uiso 1 1 calc R U
C10 C 0.0123(6) 0.0123(5) 0.2356(4) 0.0171(11) Uani 1 1 d . .
H10 H -0.0556 -0.0776 0.1872 0.020 Uiso 1 1 calc R U
C11 C 0.3839(6) 0.2493(5) 0.2774(4) 0.0146(10) Uani 1 1 d . .
N3 N 0.5044(5) 0.3356(4) 0.3730(4) 0.0199(10) Uani 1 1 d . .
H3A H 0.5018 0.3529 0.4466 0.024 Uiso 1 1 calc R U
C12 C 0.6431(6) 0.4049(6) 0.3639(5) 0.0266(13) Uani 1 1 d . .
H12A H 0.7280 0.4185 0.4377 0.032 Uiso 1 1 calc R U
H12B H 0.6493 0.4941 0.3626 0.032 Uiso 1 1 calc R U
C13 C 0.6543(6) 0.3288(5) 0.2509(5) 0.0214(12) Uani 1 1 d . .
H13 H 0.7361 0.3886 0.2366 0.026 Uiso 1 1 calc R U
O2 O 0.6885(5) 0.2208(4) 0.2709(4) 0.0338(10) Uani 1 1 d . .
H2 H 0.7083 0.1837 0.2129 0.051 Uiso 1 1 calc R U
C14 C 0.5084(6) 0.2776(6) 0.1388(5) 0.0265(13) Uani 1 1 d . .
H14A H 0.4967 0.3532 0.1152 0.032 Uiso 1 1 calc R U
H14B H 0.5101 0.2128 0.0681 0.032 Uiso 1 1 calc R U
N4 N 0.3834(5) 0.2131(5) 0.1667(4) 0.0247(11) Uani 1 1 d . .
H4C H 0.3041 0.1468 0.1065 0.030 Uiso 1 1 calc R U
Re1 Re 0.83177(2) 0.47273(2) 0.87142(2) 0.01116(5) Uani 1 1 d . .
Re2 Re 1.09992(2) 0.65800(2) 0.98696(2) 0.01139(5) Uani 1 1 d . .
Re3 Re 0.94178(2) 0.59024(2) 1.11084(2) 0.01111(5) Uani 1 1 d . .
S1 S 0.98926(14) 0.53693(13) 0.76706(10) 0.0146(3) Uani 1 1 d . .
S2 S 0.69820(13) 0.41433(13) 0.99452(11) 0.0150(3) Uani 1 1 d . .
S3 S 0.88288(14) 0.70421(12) 0.97207(11) 0.0153(3) Uani 1 1 d . .
S4 S 1.19345(14) 0.75411(12) 1.20843(10) 0.0148(3) Uani 1 1 d . .
C15 C 0.6403(6) 0.4319(5) 0.7164(4) 0.0169(11) Uani 1 1 d . .
N5 N 0.5407(5) 0.4040(5) 0.6269(4) 0.0244(11) Uani 1 1 d . .
C16 C 1.2120(6) 0.8390(5) 0.9688(4) 0.0169(11) Uani 1 1 d . .
N6 N 1.2701(5) 0.9363(5) 0.9556(4) 0.0252(11) Uani 1 1 d . .
C17 C 0.8838(6) 0.6945(5) 1.2460(4) 0.0164(11) Uani 1 1 d . .
N7 N 0.8611(5) 0.7545(5) 1.3235(4) 0.0243(11) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
N2 C1 N1 120.9(5) . .
N2 C1 C5 119.6(4) . .
N1 C1 C5 119.4(4) . .
C1 N1 C2 123.1(4) . .
C1 N1 H1A 118.4 . .
C2 N1 H1A 118.4 . .
N1 C2 C3 110.9(4) . .
N1 C2 H2A 109.5 . .
C3 C2 H2A 109.5 . .
N1 C2 H2B 109.5 . .
C3 C2 H2B 109.5 . .
H2A C2 H2B 108.0 . .
O1 C3 C2 112.4(4) . .
O1 C3 C4 111.8(5) . .
C2 C3 C4 108.9(4) . .
O1 C3 H3 107.9 . .
C2 C3 H3 107.9 . .
C4 C3 H3 107.9 . .
C3 O1 H1 109.5 . .
N2 C4 C3 110.8(4) . .
N2 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N2 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
C1 N2 C4 122.9(4) . .
C1 N2 H2C 118.5 . .
C4 N2 H2C 118.5 . .
C6 C5 C10 120.2(5) . .
C6 C5 C1 121.0(4) . .
C10 C5 C1 118.7(5) . .
C7 C6 C5 119.2(4) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C6 C7 C8 120.4(5) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 119.8(5) . .
C9 C8 C11 121.3(4) . .
C7 C8 C11 118.8(5) . .
C8 C9 C10 121.0(5) . .
C8 C9 H9 119.5 . .
C10 C9 H9 119.5 . .
C9 C10 C5 119.3(5) . .
C9 C10 H10 120.4 . .
C5 C10 H10 120.4 . .
N3 C11 N4 121.2(5) . .
N3 C11 C8 120.4(4) . .
N4 C11 C8 118.4(5) . .
C11 N3 C12 123.3(4) . .
C11 N3 H3A 118.3 . .
C12 N3 H3A 118.3 . .
N3 C12 C13 111.9(4) . .
N3 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
N3 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
O2 C13 C12 108.0(4) . .
O2 C13 C14 110.6(5) . .
C12 C13 C14 110.4(4) . .
O2 C13 H13 109.3 . .
C12 C13 H13 109.3 . .
C14 C13 H13 109.3 . .
C13 O2 H2 109.5 . .
N4 C14 C13 110.3(4) . .
N4 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
N4 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
C11 N4 C14 122.9(5) . .
C11 N4 H4C 118.5 . .
C14 N4 H4C 118.5 . .
C15 Re1 S2 94.85(14) . .
C15 Re1 S1 91.32(14) . .
S2 Re1 S1 173.83(4) . .
C15 Re1 S4 90.11(14) . 2_767
S2 Re1 S4 90.10(4) . 2_767
S1 Re1 S4 90.05(4) . 2_767
C15 Re1 S3 96.75(14) . .
S2 Re1 S3 89.31(4) . .
S1 Re1 S3 89.81(4) . .
S4 Re1 S3 173.14(4) 2_767 .
C15 Re1 Re3 131.40(12) . 2_767
S2 Re1 Re3 117.79(3) . 2_767
S1 Re1 Re3 57.48(3) . 2_767
S4 Re1 Re3 57.39(3) 2_767 2_767
S3 Re1 Re3 117.15(3) . 2_767
C15 Re1 Re2 133.75(14) . 2_767
S2 Re1 Re2 57.57(3) . 2_767
S1 Re1 Re2 117.71(3) . 2_767
S4 Re1 Re2 57.27(3) 2_767 2_767
S3 Re1 Re2 117.01(3) . 2_767
Re3 Re1 Re2 60.263(7) 2_767 2_767
C15 Re1 Re2 135.84(14) . .
S2 Re1 Re2 117.27(3) . .
S1 Re1 Re2 57.43(3) . .
S4 Re1 Re2 117.42(3) 2_767 .
S3 Re1 Re2 57.12(3) . .
Re3 Re1 Re2 60.072(8) 2_767 .
Re2 Re1 Re2 90.205(9) 2_767 .
C15 Re1 Re3 138.53(12) . .
S2 Re1 Re3 57.22(3) . .
S1 Re1 Re3 117.47(3) . .
S4 Re1 Re3 117.12(3) 2_767 .
S3 Re1 Re3 57.16(3) . .
Re3 Re1 Re3 90.048(8) 2_767 .
Re2 Re1 Re3 59.889(7) 2_767 .
Re2 Re1 Re3 60.068(7) . .
C16 Re2 S3 93.02(13) . .
C16 Re2 S4 94.35(13) . .
S3 Re2 S4 89.58(4) . .
C16 Re2 S1 92.61(13) . .
S3 Re2 S1 89.69(4) . .
S4 Re2 S1 173.03(4) . .
C16 Re2 S2 94.35(13) . 2_767
S3 Re2 S2 172.62(4) . 2_767
S4 Re2 S2 89.62(4) . 2_767
S1 Re2 S2 90.22(4) . 2_767
C16 Re2 Re3 134.75(12) . 2_767
S3 Re2 Re3 117.08(3) . 2_767
S4 Re2 Re3 117.26(3) . 2_767
S1 Re2 Re3 57.23(3) . 2_767
S2 Re2 Re3 57.12(3) 2_767 2_767
C16 Re2 Re1 136.09(13) . 2_767
S3 Re2 Re1 116.85(3) . 2_767
S4 Re2 Re1 57.17(3) . 2_767
S1 Re2 Re1 117.31(3) . 2_767
S2 Re2 Re1 56.93(3) 2_767 2_767
Re3 Re2 Re1 60.132(7) 2_767 2_767
C16 Re2 Re1 134.12(13) . .
S3 Re2 Re1 57.38(3) . .
S4 Re2 Re1 117.14(3) . .
S1 Re2 Re1 56.99(3) . .
S2 Re2 Re1 116.81(3) 2_767 .
Re3 Re2 Re1 59.751(8) 2_767 .
Re1 Re2 Re1 89.795(9) 2_767 .
C16 Re2 Re3 135.39(12) . .
S3 Re2 Re3 57.22(3) . .
S4 Re2 Re3 57.14(3) . .
S1 Re2 Re3 116.99(3) . .
S2 Re2 Re3 116.55(3) 2_767 .
Re3 Re2 Re3 89.843(8) 2_767 .
Re1 Re2 Re3 59.664(7) 2_767 .
Re1 Re2 Re3 60.035(8) . .
C17 Re3 S2 95.17(15) . .
C17 Re3 S4 91.56(15) . .
S2 Re3 S4 173.24(4) . .
C17 Re3 S1 90.92(13) . 2_767
S2 Re3 S1 90.59(4) . 2_767
S4 Re3 S1 89.83(4) . 2_767
C17 Re3 S3 95.84(13) . .
S2 Re3 S3 89.26(4) . .
S4 Re3 S3 89.53(4) . .
S1 Re3 S3 173.22(4) 2_767 .
C17 Re3 Re1 131.97(13) . 2_767
S2 Re3 Re1 117.66(3) . 2_767
S4 Re3 Re1 57.33(3) . 2_767
S1 Re3 Re1 57.20(3) 2_767 2_767
S3 Re3 Re1 117.14(3) . 2_767
C17 Re3 Re2 134.39(14) . 2_767
S2 Re3 Re2 57.54(3) . 2_767
S4 Re3 Re2 117.47(3) . 2_767
S1 Re3 Re2 57.39(3) 2_767 2_767
S3 Re3 Re2 117.24(3) . 2_767
Re1 Re3 Re2 60.177(8) 2_767 2_767
C17 Re3 Re1 138.07(13) . .
S2 Re3 Re1 57.00(3) . .
S4 Re3 Re1 117.05(3) . .
S1 Re3 Re1 117.32(3) 2_767 .
S3 Re3 Re1 57.29(3) . .
Re1 Re3 Re1 89.952(8) 2_767 .
Re2 Re3 Re1 59.979(8) 2_767 .
C17 Re3 Re2 135.31(14) . .
S2 Re3 Re2 116.88(3) . .
S4 Re3 Re2 57.19(3) . .
S1 Re3 Re2 117.24(3) 2_767 .
S3 Re3 Re2 57.10(3) . .
Re1 Re3 Re2 60.075(7) 2_767 .
Re2 Re3 Re2 90.158(8) 2_767 .
Re1 Re3 Re2 59.897(8) . .
Re1 S1 Re3 65.33(3) . 2_767
Re1 S1 Re2 65.57(3) . .
Re3 S1 Re2 65.38(3) 2_767 .
Re1 S2 Re3 65.78(3) . .
Re1 S2 Re2 65.49(3) . 2_767
Re3 S2 Re2 65.34(3) . 2_767
Re2 S3 Re3 65.68(3) . .
Re2 S3 Re1 65.50(3) . .
Re3 S3 Re1 65.55(3) . .
Re1 S4 Re3 65.28(3) 2_767 .
Re1 S4 Re2 65.56(3) 2_767 .
Re3 S4 Re2 65.68(3) . .
N5 C15 Re1 174.6(4) . .
N6 C16 Re2 178.1(5) . .
N7 C17 Re3 176.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.310(6) .
C1 N1 1.313(6) .
C1 C5 1.480(7) .
N1 C2 1.465(6) .
N1 H1A 0.8800 .
C2 C3 1.512(7) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.407(6) .
C3 C4 1.514(7) .
C3 H3 1.0000 .
O1 H1 0.8400 .
C4 N2 1.472(6) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N2 H2C 0.8800 .
C5 C6 1.387(7) .
C5 C10 1.399(6) .
C6 C7 1.386(7) .
C6 H6 0.9500 .
C7 C8 1.388(6) .
C7 H7 0.9500 .
C8 C9 1.368(7) .
C8 C11 1.482(6) .
C9 C10 1.378(7) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 N3 1.306(6) .
C11 N4 1.307(6) .
N3 C12 1.460(7) .
N3 H3A 0.8800 .
C12 C13 1.488(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O2 1.416(6) .
C13 C14 1.525(7) .
C13 H13 1.0000 .
O2 H2 0.8400 .
C14 N4 1.457(7) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N4 H4C 0.8800 .
Re1 C15 2.115(5) .
Re1 S2 2.3957(12) .
Re1 S1 2.3960(12) .
Re1 S4 2.4007(12) 2_767
Re1 S3 2.4079(12) .
Re1 Re3 2.5903(3) 2_767
Re1 Re2 2.6011(3) 2_767
Re1 Re2 2.6015(3) .
Re1 Re3 2.6051(3) .
Re2 C16 2.123(5) .
Re2 S3 2.4010(12) .
Re2 S4 2.4035(11) .
Re2 S1 2.4080(11) .
Re2 S2 2.4129(12) 2_767
Re2 Re3 2.5987(3) 2_767
Re2 Re1 2.6011(3) 2_767
Re2 Re3 2.6060(3) .
Re3 C17 2.118(5) .
Re3 S2 2.4016(13) .
Re3 S4 2.4022(13) .
Re3 S1 2.4036(12) 2_767
Re3 S3 2.4043(12) .
Re3 Re1 2.5903(3) 2_767
Re3 Re2 2.5987(3) 2_767
S1 Re3 2.4036(12) 2_767
S2 Re2 2.4129(12) 2_767
S4 Re1 2.4007(12) 2_767
C15 N5 1.145(6) .
C16 N6 1.157(7) .
C17 N7 1.146(6) .
