#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:12:27 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248258.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_7248258
loop_
_publ_author_name
'Lappi, Tatiana I.'
'Gaifulin, Yakov M.'
'Sukhikh, Taisiya S.'
'Gaifulina, Viktoria K.'
'Yanshole, Vadim V.'
'Cordier, Stephane'
'Naumov, Nikolay G.'
_publ_section_title
;
 Molecular heterometallic clusters [Re6−xMoxS8L6] (x = 2--3, L =
 py, etpy, tbp): negligible influence of the x value on the crystal
 structures
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1720
_journal_page_last               1729
_journal_paper_doi               10.1039/D3CE01229H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C30 H30 Mo3 N6 Re3 S8'
_chemical_formula_sum            'C30 H30 Mo3 N6 Re3 S8'
_chemical_formula_weight         1577.50
_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
_audit_creation_date             2023-07-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                114.524(2)
_cell_angle_beta                 91.007(3)
_cell_angle_gamma                109.100(3)
_cell_formula_units_Z            1
_cell_length_a                   9.3362(8)
_cell_length_b                   10.5758(8)
_cell_length_c                   11.8771(9)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.60
_cell_volume                     992.01(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15390
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         29.571
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    10.488
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.4476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1149 before and 0.0476 after correction.
The Ratio of minimum to maximum transmission is 0.6001.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_description       prism
_exptl_crystal_F_000             731
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5504
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0217
_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)+(0.0100P)²+1.1707P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5133
_reflns_number_total             5504
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01229h2.cif
_cod_data_source_block           lap740
_cod_depositor_comments
'Adding full bibliography for 7248256--7248264.cif.'
_cod_database_code               7248258
_shelx_shelxl_version_number     2014/7
_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_max   0.679
_shelx_estimated_absorpt_t_min   0.302
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{Re1, Mo1}
{Re2, Mo2}
{Re3, Mo3}
3. Uiso/Uaniso restraints and constraints
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(Re3) = Uanis(Mo3)
4. Others
 1*[Sof(Re1)+Sof(Mo1)]+1*[Sof(Re2)+Sof(Mo2)]+1*[Sof(Re3)+Sof(Mo3)]=1.5 with
 esd of 0.0001
 Sof(Mo1)=1-FVAR(1)
 Sof(Re1)=FVAR(1)
 Sof(Mo2)=1-FVAR(2)
 Sof(Re2)=FVAR(2)
 Sof(Mo3)=1-FVAR(3)
 Sof(Re3)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C21(H21), C22(H22),
 C23(H23), C24(H24), C25(H25), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.08059(2) 0.37145(2) 0.38728(2) 0.01459(5) Uani 0.5386(8) 1 d . . P . .
Re2 Re 0.18739(2) 0.65430(2) 0.54353(2) 0.01471(5) Uani 0.5158(8) 1 d . . P . .
Re3 Re 0.05975(2) 0.45555(2) 0.62527(2) 0.01531(5) Uani 0.4457(8) 1 d . . P . .
Mo1 Mo 0.08059(2) 0.37145(2) 0.38728(2) 0.01459(5) Uani 0.4614(8) 1 d . . P . .
Mo2 Mo 0.18739(2) 0.65430(2) 0.54353(2) 0.01471(5) Uani 0.4842(8) 1 d . . P . .
Mo3 Mo 0.05975(2) 0.45555(2) 0.62527(2) 0.01531(5) Uani 0.5543(8) 1 d . . P . .
S1 S 0.30233(8) 0.48199(8) 0.55221(7) 0.01912(14) Uani 1 1 d . . . . .
S2 S -0.15533(9) 0.27685(8) 0.23914(6) 0.02062(14) Uani 1 1 d . . . . .
S3 S 0.19331(9) 0.56388(8) 0.32045(7) 0.02061(14) Uani 1 1 d . . . . .
S4 S -0.04365(9) 0.19523(8) 0.46866(7) 0.02014(14) Uani 1 1 d . . . . .
N1 N 0.1829(3) 0.2220(3) 0.2496(2) 0.0199(5) Uani 1 1 d . . . . .
N2 N 0.1361(3) 0.4045(3) 0.7772(2) 0.0264(6) Uani 1 1 d . . . . .
N3 N 0.4148(3) 0.8392(3) 0.5935(2) 0.0199(5) Uani 1 1 d . . . . .
C11 C 0.3337(4) 0.2729(4) 0.2437(3) 0.0240(6) Uani 1 1 d . . . . .
H11 H 0.3956 0.3733 0.2997 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4020(4) 0.1847(4) 0.1595(3) 0.0321(7) Uani 1 1 d . . . . .
H12 H 0.5087 0.2244 0.1581 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3137(5) 0.0387(5) 0.0777(3) 0.0398(9) Uani 1 1 d . . . . .
H13 H 0.3580 -0.0236 0.0187 0.048 Uiso 1 1 calc R U . . .
C14 C 0.1593(5) -0.0146(4) 0.0836(3) 0.0399(9) Uani 1 1 d . . . . .
H14 H 0.0954 -0.1146 0.0284 0.048 Uiso 1 1 calc R U . . .
C15 C 0.0987(4) 0.0795(4) 0.1710(3) 0.0298(7) Uani 1 1 d . . . . .
H15 H -0.0072 0.0412 0.1754 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1773(6) 0.2903(6) 0.7549(4) 0.0555(13) Uani 1 1 d . . . . .
H21 H 0.1724 0.2244 0.6698 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2276(7) 0.2598(7) 0.8481(5) 0.0720(17) Uani 1 1 d . . . . .
H22 H 0.2546 0.1745 0.8266 0.086 Uiso 1 1 calc R U . . .
C23 C 0.2374(7) 0.3532(6) 0.9702(4) 0.0644(14) Uani 1 1 d . . . . .
H23 H 0.2728 0.3363 1.0362 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1952(9) 0.4718(6) 0.9949(4) 0.086(2) Uani 1 1 d . . . . .
H24 H 0.1985 0.5386 1.0794 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1476(7) 0.4952(5) 0.8980(4) 0.0644(16) Uani 1 1 d . . . . .
H25 H 0.1214 0.5807 0.9179 0.077 Uiso 1 1 calc R U . . .
C31 C 0.4320(4) 0.9807(4) 0.6664(3) 0.0309(7) Uani 1 1 d . . . . .
H31 H 0.3448 1.0013 0.6968 0.037 Uiso 1 1 calc R U . . .
C32 C 0.5706(4) 1.0984(4) 0.6996(4) 0.0376(9) Uani 1 1 d . . . . .
H32 H 0.5780 1.1976 0.7522 0.045 Uiso 1 1 calc R U . . .
C33 C 0.6976(4) 1.0711(4) 0.6560(3) 0.0326(8) Uani 1 1 d . . . . .
H33 H 0.7941 1.1505 0.6771 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6816(4) 0.9256(4) 0.5810(3) 0.0292(7) Uani 1 1 d . . . . .
H34 H 0.7678 0.9027 0.5505 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5387(4) 0.8130(4) 0.5505(3) 0.0252(6) Uani 1 1 d . . . . .
H35 H 0.5282 0.7131 0.4969 0.030 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Re2 Re1 Re2 89.914(8) . 2_566 ?
Re2 Re1 Re3 60.000(6) 2_566 . ?
Re2 Re1 Re3 60.308(6) . . ?
Re2 Re1 Mo2 89.9 . 2_566 ?
Re2 Re1 Mo3 60.118(8) . 2_566 ?
Re2 Re1 Mo3 60.135(7) 2_566 2_566 ?
Re3 Re1 Mo3 90.6 . 2_566 ?
Mo2 Re1 Re2 0.0 2_566 2_566 ?
Mo2 Re1 Re3 60.000(6) 2_566 . ?
Mo2 Re1 Mo3 60.135(7) 2_566 2_566 ?
S1 Re1 Re2 57.807(18) . . ?
S1 Re1 Re2 116.968(19) . 2_566 ?
S1 Re1 Re3 56.998(18) . . ?
S1 Re1 Mo2 116.968(19) . 2_566 ?
S1 Re1 Mo3 117.878(18) . 2_566 ?
S1 Re1 S2 173.61(2) . . ?
S1 Re1 S4 89.31(3) . . ?
S2 Re1 Re2 117.455(19) . . ?
S2 Re1 Re2 57.417(19) . 2_566 ?
S2 Re1 Re3 117.399(19) . . ?
S2 Re1 Mo2 57.417(19) . 2_566 ?
S2 Re1 Mo3 57.384(18) . 2_566 ?
S3 Re1 Re2 57.618(18) . . ?
S3 Re1 Re2 117.472(19) . 2_566 ?
S3 Re1 Re3 117.900(18) . . ?
S3 Re1 Mo2 117.472(19) . 2_566 ?
S3 Re1 Mo3 57.374(19) . 2_566 ?
S3 Re1 S1 90.54(3) . . ?
S3 Re1 S2 89.88(3) . . ?
S3 Re1 S4 174.25(2) . . ?
S4 Re1 Re2 117.790(19) . . ?
S4 Re1 Re2 57.733(18) . 2_566 ?
S4 Re1 Re3 57.517(18) . . ?
S4 Re1 Mo2 57.733(18) . 2_566 ?
S4 Re1 Mo3 117.852(19) . 2_566 ?
S4 Re1 S2 89.63(3) . . ?
N1 Re1 Re2 136.72(6) . 2_566 ?
N1 Re1 Re2 133.34(6) . . ?
N1 Re1 Re3 135.73(6) . . ?
N1 Re1 Mo2 136.72(6) . 2_566 ?
N1 Re1 Mo3 133.65(6) . 2_566 ?
N1 Re1 S1 92.79(6) . . ?
N1 Re1 S2 93.58(6) . . ?
N1 Re1 S3 91.06(7) . . ?
N1 Re1 S4 94.69(7) . . ?
Re1 Re2 Re1 90.085(8) . 2_566 ?
Re1 Re2 Re3 60.354(7) . 2_566 ?
Re1 Re2 Re3 60.156(8) 2_566 2_566 ?
Re1 Re2 Mo1 90.1 . 2_566 ?
Re1 Re2 Mo3 60.156(8) 2_566 2_566 ?
Re1 Re2 Mo3 60.354(7) . 2_566 ?
Mo1 Re2 Re1 0.0 2_566 2_566 ?
Mo1 Re2 Re3 60.156(8) 2_566 2_566 ?
Mo1 Re2 Mo3 60.156(8) 2_566 2_566 ?
Mo3 Re2 Re3 0.0 2_566 2_566 ?
S1 Re2 Re1 116.939(19) . 2_566 ?
S1 Re2 Re1 57.403(18) . . ?
S1 Re2 Re3 117.711(18) . 2_566 ?
S1 Re2 Mo1 116.939(19) . 2_566 ?
S1 Re2 Mo3 117.711(18) . 2_566 ?
S1 Re2 S4 173.41(2) . 2_566 ?
S2 Re2 Re1 57.540(18) 2_566 2_566 ?
S2 Re2 Re1 117.600(19) 2_566 . ?
S2 Re2 Re3 117.678(19) 2_566 2_566 ?
S2 Re2 Mo1 57.540(18) 2_566 2_566 ?
S2 Re2 Mo3 117.678(19) 2_566 2_566 ?
S2 Re2 S1 89.45(2) 2_566 . ?
S2 Re2 S4 89.40(3) 2_566 2_566 ?
S3 Re2 Re1 57.419(18) . . ?
S3 Re2 Re1 117.510(19) . 2_566 ?
S3 Re2 Re3 57.404(19) . 2_566 ?
S3 Re2 Mo1 117.510(19) . 2_566 ?
S3 Re2 Mo3 57.404(19) . 2_566 ?
S3 Re2 S1 90.15(2) . . ?
S3 Re2 S2 173.92(3) . 2_566 ?
S3 Re2 S4 90.30(3) . 2_566 ?
S4 Re2 Re1 57.253(18) 2_566 2_566 ?
S4 Re2 Re1 117.734(19) 2_566 . ?
S4 Re2 Re3 57.435(18) 2_566 2_566 ?
S4 Re2 Mo1 57.253(18) 2_566 2_566 ?
S4 Re2 Mo3 57.435(18) 2_566 2_566 ?
N3 Re2 Re1 134.09(6) . . ?
N3 Re2 Re1 135.83(6) . 2_566 ?
N3 Re2 Re3 134.24(6) . 2_566 ?
N3 Re2 Mo1 135.83(6) . 2_566 ?
N3 Re2 Mo3 134.24(6) . 2_566 ?
N3 Re2 S1 93.12(7) . . ?
N3 Re2 S2 93.84(7) . 2_566 ?
N3 Re2 S3 92.24(7) . . ?
N3 Re2 S4 93.44(7) . 2_566 ?
Re1 Re3 Re1 89.428(7) . 2_566 ?
Re1 Re3 Re2 59.472(7) . . ?
Re1 Re3 Re2 59.736(7) 2_566 . ?
Re1 Re3 Mo1 89.4 . 2_566 ?
Re1 Re3 Mo1 0.000(8) 2_566 2_566 ?
Re2 Re3 Re1 59.843(7) 2_566 . ?
Re2 Re3 Re1 59.526(7) 2_566 2_566 ?
Re2 Re3 Re2 89.342(8) 2_566 . ?
Re2 Re3 Mo1 59.526(7) 2_566 2_566 ?
Mo1 Re3 Re2 59.736(7) 2_566 . ?
Mo2 Re3 Re1 59.843(7) 2_566 . ?
Mo2 Re3 Re1 59.526(7) 2_566 2_566 ?
Mo2 Re3 Re2 0.0 2_566 2_566 ?
Mo2 Re3 Re2 89.3 2_566 . ?
Mo2 Re3 Mo1 59.526(7) 2_566 2_566 ?
S1 Re3 Re1 57.348(17) . . ?
S1 Re3 Re1 117.297(18) . 2_566 ?
S1 Re3 Re2 57.598(18) . . ?
S1 Re3 Re2 117.160(18) . 2_566 ?
S1 Re3 Mo1 117.297(18) . 2_566 ?
S1 Re3 Mo2 117.160(18) . 2_566 ?
S1 Re3 S2 89.82(3) . 2_566 ?
S1 Re3 S3 173.20(2) . 2_566 ?
S1 Re3 S4 89.32(3) . . ?
S2 Re3 Re1 57.349(19) 2_566 2_566 ?
S2 Re3 Re1 116.695(19) 2_566 . ?
S2 Re3 Re2 57.258(19) 2_566 . ?
S2 Re3 Re2 116.829(19) 2_566 2_566 ?
S2 Re3 Mo1 57.349(19) 2_566 2_566 ?
S2 Re3 Mo2 116.829(19) 2_566 2_566 ?
S2 Re3 S4 172.82(2) 2_566 . ?
S3 Re3 Re1 117.107(18) 2_566 . ?
S3 Re3 Re1 57.088(18) 2_566 2_566 ?
S3 Re3 Re2 57.314(18) 2_566 2_566 ?
S3 Re3 Re2 116.787(19) 2_566 . ?
S3 Re3 Mo1 57.088(18) 2_566 2_566 ?
S3 Re3 Mo2 57.314(18) 2_566 2_566 ?
S3 Re3 S2 89.68(3) 2_566 2_566 ?
S3 Re3 S4 90.33(3) 2_566 . ?
S4 Re3 Re1 117.045(19) . 2_566 ?
S4 Re3 Re1 57.178(18) . . ?
S4 Re3 Re2 116.616(19) . . ?
S4 Re3 Re2 57.573(18) . 2_566 ?
S4 Re3 Mo1 117.045(19) . 2_566 ?
S4 Re3 Mo2 57.573(18) . 2_566 ?
N2 Re3 Re1 135.08(7) . . ?
N2 Re3 Re1 135.48(7) . 2_566 ?
N2 Re3 Re2 134.44(7) . . ?
N2 Re3 Re2 136.22(7) . 2_566 ?
N2 Re3 Mo1 135.48(7) . 2_566 ?
N2 Re3 Mo2 136.22(7) . 2_566 ?
N2 Re3 S1 92.45(7) . . ?
N2 Re3 S2 93.10(7) . 2_566 ?
N2 Re3 S3 94.36(7) . 2_566 ?
N2 Re3 S4 94.06(7) . . ?
Re1 S1 Re2 64.790(19) . . ?
Re3 S1 Re1 65.65(2) . . ?
Re3 S1 Re2 65.553(19) . . ?
Re1 S2 Re3 65.267(19) . 2_566 ?
Re1 S2 Mo3 65.267(19) . 2_566 ?
Re2 S2 Re1 65.043(19) 2_566 . ?
Re2 S2 Re3 65.323(18) 2_566 2_566 ?
Re2 S2 Mo3 65.323(18) 2_566 2_566 ?
Mo2 S2 Re1 65.043(19) 2_566 . ?
Mo2 S2 Re2 0.0 2_566 2_566 ?
Mo2 S2 Re3 65.323(18) 2_566 2_566 ?
Mo2 S2 Mo3 65.323(18) 2_566 2_566 ?
Mo3 S2 Re3 0.0 2_566 2_566 ?
Re1 S3 Re2 64.963(19) . . ?
Re1 S3 Re3 65.538(19) . 2_566 ?
Re1 S3 Mo3 65.538(19) . 2_566 ?
Re2 S3 Re3 65.283(19) . 2_566 ?
Re2 S3 Mo3 65.283(19) . 2_566 ?
Mo3 S3 Re3 0.0 2_566 2_566 ?
Re1 S4 Re2 65.015(19) . 2_566 ?
Re1 S4 Re3 65.304(19) . . ?
Re1 S4 Mo2 65.015(19) . 2_566 ?
Re3 S4 Re2 64.993(19) . 2_566 ?
Re3 S4 Mo2 64.993(19) . 2_566 ?
Mo2 S4 Re2 0.0 2_566 2_566 ?
C11 N1 Re1 120.6(2) . . ?
C15 N1 Re1 121.9(2) . . ?
C15 N1 C11 117.5(3) . . ?
C21 N2 Re3 123.6(2) . . ?
C21 N2 C25 115.8(3) . . ?
C25 N2 Re3 120.5(3) . . ?
C31 N3 Re2 121.1(2) . . ?
C31 N3 C35 117.5(3) . . ?
C35 N3 Re2 121.4(2) . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C12 122.6(3) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.4(3) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 122.9(3) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
N2 C21 H21 118.0 . . ?
N2 C21 C22 124.0(4) . . ?
C22 C21 H21 118.0 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 121.1 . . ?
C22 C23 C24 117.7(4) . . ?
C24 C23 H23 121.1 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(5) . . ?
C25 C24 H24 120.1 . . ?
N2 C25 C24 123.5(4) . . ?
N2 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N3 C31 H31 118.5 . . ?
N3 C31 C32 123.0(3) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.2(3) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C35 119.3(3) . . ?
C35 C34 H34 120.4 . . ?
N3 C35 C34 122.6(3) . . ?
N3 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Re2 2.6002(3) . ?
Re1 Re2 2.6117(3) 2_566 ?
Re1 Re3 2.6200(3) . ?
Re1 Mo2 2.6117(3) 2_566 ?
Re1 Mo3 2.6220(3) 2_566 ?
Re1 S1 2.4212(7) . ?
Re1 S2 2.4306(8) . ?
Re1 S3 2.4182(7) . ?
Re1 S4 2.4234(7) . ?
Re1 N1 2.232(2) . ?
Re2 Re1 2.6117(3) 2_566 ?
Re2 Re3 2.6158(3) 2_566 ?
Re2 Mo1 2.6117(3) 2_566 ?
Re2 Mo3 2.6158(3) 2_566 ?
Re2 S1 2.4321(7) . ?
Re2 S2 2.4273(7) 2_566 ?
Re2 S3 2.4236(7) . ?
Re2 S4 2.4363(7) 2_566 ?
Re2 N3 2.227(2) . ?
Re3 Re1 2.6220(3) 2_566 ?
Re3 Re2 2.6159(3) 2_566 ?
Re3 Mo1 2.6220(3) 2_566 ?
Re3 Mo2 2.6159(3) 2_566 ?
Re3 S1 2.4117(8) . ?
Re3 S2 2.4316(7) 2_566 ?
Re3 S3 2.4260(8) 2_566 ?
Re3 S4 2.4326(7) . ?
Re3 N2 2.252(3) . ?
S2 Re2 2.4273(7) 2_566 ?
S2 Re3 2.4316(7) 2_566 ?
S2 Mo2 2.4273(7) 2_566 ?
S2 Mo3 2.4316(7) 2_566 ?
S3 Re3 2.4261(8) 2_566 ?
S3 Mo3 2.4261(8) 2_566 ?
S4 Re2 2.4364(7) 2_566 ?
S4 Mo2 2.4364(7) 2_566 ?
N1 C11 1.347(4) . ?
N1 C15 1.339(4) . ?
N2 C21 1.311(5) . ?
N2 C25 1.332(5) . ?
N3 C31 1.333(4) . ?
N3 C35 1.338(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.354(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.355(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(6) . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.379(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.371(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 H35 0.9500 . ?
