#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:12:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/75/7057536.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_7057536
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 Se8, 2(C14 H20 N4 O2)'
_chemical_formula_sum            'C34 H40 N14 O4 Re6 Se8'
_chemical_formula_weight         2457.68
_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
;
2018-06-04 deposited with the CCDC.
2018-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                104.098(2)
_cell_angle_beta                 107.653(2)
_cell_angle_gamma                109.245(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7148(6)
_cell_length_b                   11.3369(5)
_cell_length_c                   12.3039(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.
_cell_measurement_theta_min      2.5
_cell_volume                     1242.73(11)
_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 0.967
_diffrn_measured_fraction_theta_max 0.918
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8941
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.072
_diffrn_reflns_theta_min         1.879
_exptl_absorpt_coefficient_mu    20.463
_exptl_absorpt_correction_T_max  0.376
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.284
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.263
_refine_diff_density_rms         0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+0.8407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4049
_reflns_number_total             5744
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj02310g2.cif
_cod_data_source_block           e3404b_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        1242.73(10)
_cod_database_code               7057536
_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   0.328
_shelx_estimated_absorpt_t_max   0.373
_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 0.6174(13) 0.5270(11) 0.2388(9) 0.019(3) Uani 1 1 d . .
N1 N 0.7163(11) 0.4923(10) 0.3020(8) 0.024(2) Uani 1 1 d . .
H1C H 0.6849 0.4262 0.3268 0.029 Uiso 1 1 calc R U
C2 C 0.8724(13) 0.5558(13) 0.3329(11) 0.030(2) Uani 1 1 d . .
H2A H 0.9110 0.4874 0.3294 0.036 Uiso 1 1 calc R U
H2B H 0.9256 0.6263 0.4174 0.036 Uiso 1 1 calc R U
C3 C 0.8920(13) 0.6187(13) 0.2391(10) 0.030(2) Uani 1 1 d . .
H3 H 0.9981 0.6767 0.2679 0.036 Uiso 1 1 calc R U
O1 O 0.8410(11) 0.5204(8) 0.1217(7) 0.034(2) Uani 1 1 d . .
H1 H 0.8362 0.4471 0.1280 0.051 Uiso 1 1 calc R U
C4 C 0.8126(14) 0.7062(11) 0.2291(10) 0.027(3) Uani 1 1 d . .
H4A H 0.8578 0.7854 0.3075 0.032 Uiso 1 1 calc R U
H4B H 0.8176 0.7392 0.1623 0.032 Uiso 1 1 calc R U
N2 N 0.6589(12) 0.6231(9) 0.2016(9) 0.025(2) Uani 1 1 d . .
H2C H 0.5917 0.6411 0.1567 0.030 Uiso 1 1 calc R U
C5 C 0.4658(13) 0.4546(10) 0.2167(9) 0.017(2) Uani 1 1 d . .
C6 C 0.4325(13) 0.4014(10) 0.3016(9) 0.022(3) Uani 1 1 d . .
H6 H 0.5083 0.4135 0.3741 0.026 Uiso 1 1 calc R U
C7 C 0.2884(13) 0.3314(10) 0.2790(9) 0.018(2) Uani 1 1 d . .
H7 H 0.2659 0.2935 0.3354 0.021 Uiso 1 1 calc R U
C8 C 0.1759(14) 0.3156(11) 0.1746(10) 0.023(3) Uani 1 1 d . .
C9 C 0.2106(15) 0.3739(13) 0.0947(11) 0.031(3) Uani 1 1 d . .
H9 H 0.1346 0.3667 0.0250 0.037 Uiso 1 1 calc R U
C10 C 0.3546(13) 0.4429(12) 0.1146(10) 0.025(3) Uani 1 1 d . .
H10 H 0.3766 0.4817 0.0585 0.030 Uiso 1 1 calc R U
C11 C 0.0258(13) 0.2402(11) 0.1529(9) 0.021(3) Uani 1 1 d . .
N3 N -0.0131(10) 0.2588(9) 0.2462(8) 0.021(2) Uani 1 1 d . .
H3C H 0.0501 0.3248 0.3175 0.025 Uiso 1 1 calc R U
C12 C -0.1554(13) 0.1747(11) 0.2354(10) 0.024(3) Uani 1 1 d . .
H12A H -0.1800 0.2257 0.2967 0.029 Uiso 1 1 calc R U
H12B H -0.1547 0.0936 0.2519 0.029 Uiso 1 1 calc R U
C13 C -0.2662(14) 0.1331(11) 0.1079(10) 0.028(3) Uani 1 1 d . .
H13 H -0.3625 0.0668 0.0967 0.033 Uiso 1 1 calc R U
O2 O -0.2773(11) 0.2521(8) 0.0951(8) 0.039(3) Uani 1 1 d . .
H2 H -0.3541 0.2296 0.0336 0.058 Uiso 1 1 calc R U
C14 C -0.2200(14) 0.0685(12) 0.0143(10) 0.032(3) Uani 1 1 d . .
H14A H -0.2321 -0.0221 0.0140 0.039 Uiso 1 1 calc R U
H14B H -0.2833 0.0567 -0.0689 0.039 Uiso 1 1 calc R U
N4 N -0.0691(11) 0.1506(9) 0.0423(8) 0.023(2) Uani 1 1 d . .
H4 H -0.0400 0.1398 -0.0175 0.027 Uiso 1 1 calc R U
Re1 Re 0.33658(4) 0.00500(4) 0.39503(3) 0.01295(12) Uani 1 1 d . .
Re2 Re 0.46359(5) 0.06701(4) 0.63509(3) 0.01308(12) Uani 1 1 d . .
Re3 Re 0.61457(5) 0.17560(4) 0.52256(3) 0.01327(12) Uani 1 1 d . .
Se1 Se 0.19914(12) -0.09591(10) 0.50841(9) 0.0170(2) Uani 1 1 d . .
Se2 Se 0.49093(12) 0.11198(10) 0.29441(9) 0.0161(2) Uani 1 1 d . .
Se3 Se 0.41658(12) 0.23643(10) 0.54955(9) 0.0165(2) Uani 1 1 d . .
Se4 Se 0.72929(12) 0.22830(10) 0.75035(9) 0.0162(2) Uani 1 1 d . .
C15 C 0.1474(13) -0.0032(10) 0.2673(9) 0.020(2) Uani 1 1 d . .
N5 N 0.0423(11) -0.0205(10) 0.1909(8) 0.027(2) Uani 1 1 d . .
C16 C 0.4418(13) 0.1440(10) 0.7985(9) 0.020(2) Uani 1 1 d . .
N6 N 0.4415(12) 0.1876(9) 0.8939(8) 0.030(3) Uani 1 1 d . .
C17 C 0.7470(12) 0.3721(11) 0.5452(8) 0.017(2) Uani 1 1 d . .
N7 N 0.8177(11) 0.4808(9) 0.5536(8) 0.028(3) 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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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 119.4(12) . .
N2 C1 C5 122.2(11) . .
N1 C1 C5 118.4(10) . .
C1 N1 C2 125.1(10) . .
C1 N1 H1C 117.4 . .
C2 N1 H1C 117.4 . .
N1 C2 C3 107.7(10) . .
N1 C2 H2A 110.2 . .
C3 C2 H2A 110.2 . .
N1 C2 H2B 110.2 . .
C3 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
O1 C3 C4 108.6(10) . .
O1 C3 C2 112.0(10) . .
C4 C3 C2 110.7(11) . .
O1 C3 H3 108.5 . .
C4 C3 H3 108.5 . .
C2 C3 H3 108.5 . .
C3 O1 H1 109.5 . .
N2 C4 C3 107.9(9) . .
N2 C4 H4A 110.1 . .
C3 C4 H4A 110.1 . .
N2 C4 H4B 110.1 . .
C3 C4 H4B 110.1 . .
H4A C4 H4B 108.4 . .
C1 N2 C4 124.4(11) . .
C1 N2 H2C 117.8 . .
C4 N2 H2C 117.8 . .
C10 C5 C6 119.8(11) . .
C10 C5 C1 120.1(10) . .
C6 C5 C1 120.1(10) . .
C7 C6 C5 119.6(10) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C6 C7 C8 120.9(11) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 118.8(12) . .
C9 C8 C11 121.7(11) . .
C7 C8 C11 119.5(11) . .
C8 C9 C10 121.2(12) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C5 C10 C9 119.6(11) . .
C5 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
N4 C11 N3 120.5(11) . .
N4 C11 C8 119.7(10) . .
N3 C11 C8 119.7(9) . .
C11 N3 C12 122.8(9) . .
C11 N3 H3C 118.6 . .
C12 N3 H3C 118.6 . .
N3 C12 C13 108.9(10) . .
N3 C12 H12A 109.9 . .
C13 C12 H12A 109.9 . .
N3 C12 H12B 109.9 . .
C13 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
O2 C13 C12 107.5(9) . .
O2 C13 C14 111.2(11) . .
C12 C13 C14 109.8(10) . .
O2 C13 H13 109.4 . .
C12 C13 H13 109.4 . .
C14 C13 H13 109.4 . .
C13 O2 H2 109.5 . .
N4 C14 C13 111.3(9) . .
N4 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
N4 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C11 N4 C14 122.9(10) . .
C11 N4 H4 118.6 . .
C14 N4 H4 118.6 . .
C15 Re1 Se3 96.1(3) . .
C15 Re1 Se1 91.8(3) . .
Se3 Re1 Se1 89.01(4) . .
C15 Re1 Se2 92.1(3) . .
Se3 Re1 Se2 89.36(4) . .
Se1 Re1 Se2 175.98(4) . .
C15 Re1 Se4 87.7(3) . 2_656
Se3 Re1 Se4 176.14(4) . 2_656
Se1 Re1 Se4 90.72(4) . 2_656
Se2 Re1 Se4 90.66(4) . 2_656
C15 Re1 Re2 131.8(3) . 2_656
Se3 Re1 Re2 118.57(3) . 2_656
Se1 Re1 Re2 119.22(3) . 2_656
Se2 Re1 Re2 58.61(3) . 2_656
Se4 Re1 Re2 58.38(3) 2_656 2_656
C15 Re1 Re3 131.9(3) . 2_656
Se3 Re1 Re3 118.33(3) . 2_656
Se1 Re1 Re3 59.04(3) . 2_656
Se2 Re1 Re3 118.78(3) . 2_656
Se4 Re1 Re3 58.43(3) 2_656 2_656
Re2 Re1 Re3 60.207(16) 2_656 2_656
C15 Re1 Re3 138.0(3) . .
Se3 Re1 Re3 58.55(3) . .
Se1 Re1 Re3 118.09(3) . .
Se2 Re1 Re3 58.00(3) . .
Se4 Re1 Re3 118.39(3) 2_656 .
Re2 Re1 Re3 60.032(15) 2_656 .
Re3 Re1 Re3 89.945(18) 2_656 .
C15 Re1 Re2 138.1(3) . .
Se3 Re1 Re2 58.41(3) . .
Se1 Re1 Re2 58.33(3) . .
Se2 Re1 Re2 117.75(3) . .
Se4 Re1 Re2 118.35(3) 2_656 .
Re2 Re1 Re2 89.991(17) 2_656 .
Re3 Re1 Re2 59.933(14) 2_656 .
Re3 Re1 Re2 59.755(16) . .
C16 Re2 Se4 87.0(3) . .
C16 Re2 Se1 96.1(3) . .
Se4 Re2 Se1 176.76(4) . .
C16 Re2 Se3 95.5(3) . .
Se4 Re2 Se3 89.84(4) . .
Se1 Re2 Se3 88.91(4) . .
C16 Re2 Se2 88.5(3) . 2_656
Se4 Re2 Se2 91.14(4) . 2_656
Se1 Re2 Se2 89.89(4) . 2_656
Se3 Re2 Se2 175.84(3) . 2_656
C16 Re2 Re1 129.3(3) . 2_656
Se4 Re2 Re1 58.95(3) . 2_656
Se1 Re2 Re1 119.23(3) . 2_656
Se3 Re2 Re1 118.54(3) . 2_656
Se2 Re2 Re1 58.83(3) 2_656 2_656
C16 Re2 Re3 134.1(3) . .
Se4 Re2 Re3 58.52(3) . .
Se1 Re2 Re3 118.34(3) . .
Se3 Re2 Re3 58.60(3) . .
Se2 Re2 Re3 118.74(3) 2_656 .
Re1 Re2 Re3 59.951(16) 2_656 .
C16 Re2 Re3 135.4(3) . 2_656
Se4 Re2 Re3 119.23(3) . 2_656
Se1 Re2 Re3 58.94(3) . 2_656
Se3 Re2 Re3 117.93(3) . 2_656
Se2 Re2 Re3 58.16(2) 2_656 2_656
Re1 Re2 Re3 60.304(15) 2_656 2_656
Re3 Re2 Re3 89.955(17) . 2_656
C16 Re2 Re1 140.7(3) . .
Se4 Re2 Re1 118.54(3) . .
Se1 Re2 Re1 58.31(3) . .
Se3 Re2 Re1 58.26(2) . .
Se2 Re2 Re1 117.83(3) 2_656 .
Re1 Re2 Re1 90.009(17) 2_656 .
Re3 Re2 Re1 60.029(16) . .
Re3 Re2 Re1 59.674(14) 2_656 .
C17 Re3 Se2 90.7(3) . .
C17 Re3 Se4 92.1(3) . .
Se2 Re3 Se4 177.11(4) . .
C17 Re3 Se3 93.6(3) . .
Se2 Re3 Se3 89.68(4) . .
Se4 Re3 Se3 89.69(4) . .
C17 Re3 Se1 90.7(3) . 2_656
Se2 Re3 Se1 89.83(4) . 2_656
Se4 Re3 Se1 90.57(4) . 2_656
Se3 Re3 Se1 175.63(4) . 2_656
C17 Re3 Re1 134.3(3) . 2_656
Se2 Re3 Re1 119.11(3) . 2_656
Se4 Re3 Re1 58.87(3) . 2_656
Se3 Re3 Re1 118.32(3) . 2_656
Se1 Re3 Re1 58.36(3) 2_656 2_656
C17 Re3 Re2 136.5(3) . .
Se2 Re3 Re2 118.99(3) . .
Se4 Re3 Re2 58.39(3) . .
Se3 Re3 Re2 58.49(3) . .
Se1 Re3 Re2 118.18(3) 2_656 .
Re1 Re3 Re2 59.843(16) 2_656 .
C17 Re3 Re2 133.5(3) . 2_656
Se2 Re3 Re2 58.73(3) . 2_656
Se4 Re3 Re2 119.24(3) . 2_656
Se3 Re3 Re2 117.95(3) . 2_656
Se1 Re3 Re2 58.28(3) 2_656 2_656
Re1 Re3 Re2 60.392(14) 2_656 2_656
Re2 Re3 Re2 90.046(17) . 2_656
C17 Re3 Re1 135.7(3) . .
Se2 Re3 Re1 58.78(3) . .
Se4 Re3 Re1 118.60(3) . .
Se3 Re3 Re1 58.30(3) . .
Se1 Re3 Re1 117.93(3) 2_656 .
Re1 Re3 Re1 90.056(18) 2_656 .
Re2 Re3 Re1 60.217(15) . .
Re2 Re3 Re1 59.664(15) 2_656 .
Re1 Se1 Re2 63.35(3) . .
Re1 Se1 Re3 62.60(3) . 2_656
Re2 Se1 Re3 62.77(3) . 2_656
Re3 Se2 Re2 63.11(3) . 2_656
Re3 Se2 Re1 63.22(3) . .
Re2 Se2 Re1 62.56(3) 2_656 .
Re1 Se3 Re2 63.33(3) . .
Re1 Se3 Re3 63.15(3) . .
Re2 Se3 Re3 62.91(3) . .
Re2 Se4 Re3 63.09(3) . .
Re2 Se4 Re1 62.67(3) . 2_656
Re3 Se4 Re1 62.70(2) . 2_656
N5 C15 Re1 173.0(9) . .
N6 C16 Re2 174.2(11) . .
N7 C17 Re3 177.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.282(14) .
C1 N1 1.345(15) .
C1 C5 1.459(16) .
N1 C2 1.465(15) .
N1 H1C 0.8800 .
C2 C3 1.528(17) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 O1 1.401(13) .
C3 C4 1.508(18) .
C3 H3 1.0000 .
O1 H1 0.8400 .
C4 N2 1.483(15) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
N2 H2C 0.8800 .
C5 C10 1.387(15) .
C5 C6 1.405(15) .
C6 C7 1.383(16) .
C6 H6 0.9500 .
C7 C8 1.394(15) .
C7 H7 0.9500 .
C8 C9 1.385(17) .
C8 C11 1.454(17) .
C9 C10 1.391(17) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 N4 1.313(12) .
C11 N3 1.328(14) .
N3 C12 1.453(14) .
N3 H3C 0.8800 .
C12 C13 1.495(15) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O2 1.434(14) .
C13 C14 1.510(17) .
C13 H13 1.0000 .
O2 H2 0.8400 .
C14 N4 1.454(16) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
N4 H4 0.8800 .
Re1 C15 2.112(12) .
Re1 Se3 2.5163(9) .
Re1 Se1 2.5172(12) .
Re1 Se2 2.5278(13) .
Re1 Se4 2.5283(10) 2_656
Re1 Re2 2.6220(6) 2_656
Re1 Re3 2.6248(6) 2_656
Re1 Re3 2.6389(6) .
Re1 Re2 2.6439(5) .
Re2 C16 2.103(10) .
Re2 Se4 2.5131(12) .
Re2 Se1 2.5177(12) .
Re2 Se3 2.5202(11) .
Re2 Se2 2.5220(11) 2_656
Re2 Re1 2.6220(6) 2_656
Re2 Re3 2.6316(6) .
Re2 Re3 2.6318(5) 2_656
Re3 C17 2.104(12) .
Re3 Se2 2.5067(10) .
Re3 Se4 2.5167(10) .
Re3 Se3 2.5232(12) .
Re3 Se1 2.5353(12) 2_656
Re3 Re1 2.6249(6) 2_656
Re3 Re2 2.6318(5) 2_656
Se1 Re3 2.5353(12) 2_656
Se2 Re2 2.5220(11) 2_656
Se4 Re1 2.5284(10) 2_656
C15 N5 1.145(14) .
C16 N6 1.159(13) .
C17 N7 1.175(14) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C N7 0.88 2.52 3.005(14) 115.1 .
C2 H2A N7 0.99 2.68 3.395(17) 129.5 2_766
C2 H2B Se1 0.99 3.16 3.829(12) 126.4 1_665
C3 H3 Se1 1.00 2.97 3.664(12) 127.6 1_665
C3 H3 Se4 1.00 2.86 3.798(12) 156.3 2_766
N2 H2C N6 0.88 2.28 3.021(14) 141.8 2_666
N3 H3C N7 0.88 2.06 2.902(12) 159.1 2_666
C12 H12B Se1 0.99 3.12 3.597(12) 111.0 2_556
C14 H14B Se2 0.99 2.68 3.557(11) 148.2 2
N4 H4 N5 0.88 2.22 3.035(13) 154.1 2
N1 H1C N7 0.88 2.52 3.005(14) 115.1 .
C2 H2A N7 0.99 2.68 3.395(17) 129.5 2_766
C2 H2B Se1 0.99 3.16 3.829(12) 126.4 1_665
C3 H3 Se1 1.00 2.97 3.664(12) 127.6 1_665
C3 H3 Se4 1.00 2.86 3.798(12) 156.3 2_766
O1 H1 O2 0.84 2.01 2.772(12) 151.5 1_655
N2 H2C N6 0.88 2.28 3.021(14) 141.8 2_666
N3 H3C N7 0.88 2.06 2.902(12) 159.1 2_666
C12 H12B Se1 0.99 3.12 3.597(12) 111.0 2_556
O2 H2 N6 0.84 2.15 2.980(14) 172.1 1_454
C14 H14B Se2 0.99 2.68 3.557(11) 148.2 2
N4 H4 N5 0.88 2.22 3.035(13) 154.1 2
