#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:12:27 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290908 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/82/7248256.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_7248256
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         'C42 H54 Mo2.7 N6 Re3.3 S8'
_chemical_formula_sum            'C42 H54 Mo2.7 N6 Re3.3 S8'
_chemical_formula_weight         1772.89
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2868(2)
_cell_length_b                   14.2868(2)
_cell_length_c                   24.4236(8)
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.62
_cell_volume                     4985.17(19)
_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_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_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  0.0170
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6112
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.651
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.012
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0494 before and 0.0331 after correction. The Ratio of minimum to maximum transmission is 0.8388. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0189
_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)+(0.0023P)²+10.4881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2304
_reflns_number_total             3043
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01229h2.cif
_cod_data_source_block           lap160
_cod_depositor_comments
'Adding full bibliography for 7248256--7248264.cif.'
_cod_original_cell_volume        4985.2(2)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C42 H54 Mo2.70 N6 Re3.30 S8'
_cod_database_code               7248256
_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   0.253
_shelx_estimated_absorpt_t_min   0.187
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Re2, Mo2}
{Re1, Mo1}
3. Uiso/Uaniso restraints and constraints
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
4. Others
 1*[Sof(Re1)+Sof(Mo1)]+0.5*[Sof(Re2)+Sof(Mo2)]=0.825 with esd of 0.0001
 Sof(Mo1)=1-FVAR(1)
 Sof(Re1)=FVAR(1)
 Sof(Mo2)=0.5*(1-FVAR(3))
 Sof(Re2)=0.5*FVAR(3)
 Fixed Sof: C24(0.5) H24A(0.5) H24B(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C25(H25A,H25B,H25C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'
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
S1 S 0.04289(5) 0.41444(5) 0.05517(3) 0.01386(16) Uani 1 1 d . . . . .
S2 S -0.16526(5) 0.29166(5) 0.05464(3) 0.01456(16) Uani 1 1 d . . . . .
N1 N -0.14712(16) 0.49502(16) 0.12324(11) 0.0158(5) Uani 1 1 d . . . . .
N2 N 0.0000 0.2500 -0.04142(13) 0.0152(7) Uani 1 2 d S T P . .
C11 C -0.1855(3) 0.5311(2) 0.16879(14) 0.0280(8) Uani 1 1 d . . . . .
H11 H -0.1823 0.4958 0.2017 0.034 Uiso 1 1 calc R U . . .
C12 C -0.2295(3) 0.6173(3) 0.16994(15) 0.0330(9) Uani 1 1 d . . . . .
H12 H -0.2560 0.6397 0.2031 0.040 Uiso 1 1 calc R U . . .
C13 C -0.2352(2) 0.6712(2) 0.12292(15) 0.0261(7) Uani 1 1 d . . . . .
C14 C -0.1973(2) 0.6332(2) 0.07613(14) 0.0224(7) Uani 1 1 d . . . . .
H14 H -0.2002 0.6670 0.0427 0.027 Uiso 1 1 calc R U . . .
C15 C -0.1551(2) 0.5467(2) 0.07737(13) 0.0190(7) Uani 1 1 d . . . . .
H15 H -0.1303 0.5222 0.0442 0.023 Uiso 1 1 calc R U . . .
C16 C -0.2817(3) 0.7665(3) 0.12179(18) 0.0430(10) Uani 1 1 d . . . . .
H16A H -0.2531 0.8044 0.0923 0.052 Uiso 1 1 calc R U . . .
H16B H -0.3489 0.7584 0.1129 0.052 Uiso 1 1 calc R U . . .
C17 C -0.2735(4) 0.8191(3) 0.1751(2) 0.0626(14) Uani 1 1 d . . . . .
H17A H -0.3014 0.8814 0.1711 0.094 Uiso 1 1 calc R U . . .
H17B H -0.2073 0.8255 0.1849 0.094 Uiso 1 1 calc R U . . .
H17C H -0.3063 0.7847 0.2040 0.094 Uiso 1 1 calc R U . . .
C21 C -0.0311(2) 0.3243(2) -0.07012(13) 0.0214(7) Uani 1 1 d . . . . .
H21 H -0.0538 0.3771 -0.0506 0.026 Uiso 1 1 calc R U . . .
C22 C -0.0314(2) 0.3271(3) -0.12671(15) 0.0310(8) Uani 1 1 d . . . . .
H22 H -0.0530 0.3813 -0.1453 0.037 Uiso 1 1 calc R U . . .
C23 C 0.0000 0.2500 -0.15630(19) 0.0339(12) Uani 1 2 d S T P . .
Re1 Re -0.06611(2) 0.36126(2) 0.12467(2) 0.00922(5) Uani 0.5287(5) 1 d . . P A 1
Re2 Re 0.0000 0.2500 0.04975(2) 0.00913(6) Uani 0.5926(11) 2 d S T P A 1
Mo1 Mo -0.06611(2) 0.36126(2) 0.12467(2) 0.00922(5) Uani 0.4713(5) 1 d . . P A 2
Mo2 Mo 0.0000 0.2500 0.04975(2) 0.00913(6) Uani 0.4074(11) 2 d S T P A 2
C24 C 0.003(2) 0.2302(8) -0.2183(3) 0.039(4) Uani 0.5 1 d . . P B -1
H24A H 0.0647 0.2028 -0.2282 0.047 Uiso 0.5 1 calc R U P B -1
H24B H -0.0461 0.1846 -0.2282 0.047 Uiso 0.5 1 calc R U P B -1
C25 C -0.0117(9) 0.3212(7) -0.2494(3) 0.064(3) Uani 0.5 1 d . . P B -1
H25A H -0.0757 0.3435 -0.2433 0.096 Uiso 0.5 1 calc R U P B -1
H25B H -0.0019 0.3104 -0.2886 0.096 Uiso 0.5 1 calc R U P B -1
H25C H 0.0329 0.3683 -0.2364 0.096 Uiso 0.5 1 calc R U P B -1
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
Re1 S1 Re1 65.297(19) 14 . ?
Re1 S1 Re2 65.142(19) 14 . ?
Re1 S1 Re2 64.765(19) . . ?
Mo1 S1 Mo1 65.297(19) 14 . ?
Mo1 S1 Mo2 64.765(19) . . ?
Mo1 S1 Mo2 65.142(19) 14 . ?
Re1 S2 Re1 64.921(19) . 16 ?
Re1 S2 Re2 64.556(19) . . ?
Re2 S2 Re1 64.791(19) . 16 ?
Mo1 S2 Mo1 64.921(19) . 16 ?
Mo1 S2 Mo2 64.556(19) . . ?
Mo2 S2 Mo1 64.791(19) . 16 ?
C11 N1 C15 116.4(3) . . ?
C11 N1 Re1 121.8(2) . . ?
C11 N1 Mo1 121.8(2) . . ?
C15 N1 Re1 121.7(2) . . ?
C15 N1 Mo1 121.7(2) . . ?
C21 N2 C21 117.3(4) . 3 ?
C21 N2 Re2 121.36(18) 3 . ?
C21 N2 Re2 121.35(18) . . ?
C21 N2 Mo2 121.35(18) . . ?
C21 N2 Mo2 121.36(18) 3 . ?
N1 C11 H11 118.5 . . ?
N1 C11 C12 123.0(3) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C16 122.7(3) . . ?
C14 C13 C12 116.5(3) . . ?
C14 C13 C16 120.8(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 123.2(3) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C13 C16 H16A 108.9 . . ?
C13 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 C13 113.4(4) . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C21 H21 118.5 . . ?
N2 C21 C22 122.9(3) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C22 117.4(4) . 3 ?
C22 C23 C24 131.7(6) . . ?
C22 C23 C24 110.8(6) 3 . ?
S1 Re1 S1 173.72(3) 16 . ?
S1 Re1 S2 89.48(2) . 14 ?
S1 Re1 S2 90.56(2) . . ?
S1 Re1 S2 89.60(2) 16 14 ?
S1 Re1 S2 89.71(2) 16 . ?
S1 Re1 Re1 57.274(19) . 14 ?
S1 Re1 Re1 117.787(19) . 16 ?
S1 Re1 Re1 57.432(19) 16 16 ?
S1 Re1 Re1 117.29(2) 16 14 ?
S1 Re1 Re2 57.617(18) 16 14 ?
S1 Re1 Re2 117.512(19) 16 . ?
S1 Re1 Re2 116.928(19) . 14 ?
S1 Re1 Re2 57.727(18) . . ?
S2 Re1 S2 174.00(3) . 14 ?
S2 Re1 Re1 57.443(19) 14 14 ?
S2 Re1 Re1 117.879(19) . 14 ?
S2 Re1 Re1 57.636(19) . 16 ?
S2 Re1 Re1 117.259(19) 14 16 ?
S2 Re1 Re2 117.290(19) . 14 ?
S2 Re1 Re2 57.805(18) . . ?
S2 Re1 Re2 57.590(18) 14 14 ?
S2 Re1 Re2 117.522(19) 14 . ?
N1 Re1 S1 93.08(7) . . ?
N1 Re1 S1 93.18(7) . 16 ?
N1 Re1 S2 92.12(7) . . ?
N1 Re1 S2 93.87(7) . 14 ?
N1 Re1 Re1 135.48(6) . 14 ?
N1 Re1 Re1 134.52(6) . 16 ?
N1 Re1 Re2 134.40(7) . . ?
N1 Re1 Re2 135.95(7) . 14 ?
Re1 Re1 Re1 90.0 16 14 ?
Re2 Re1 Re1 60.112(5) . 14 ?
Re2 Re1 Re1 59.687(5) 14 16 ?
Re2 Re1 Re1 60.113(5) . 16 ?
Re2 Re1 Re1 59.686(5) 14 14 ?
Re2 Re1 Re2 89.653(7) . 14 ?
S1 Re2 S1 173.76(4) . 3 ?
S1 Re2 S2 90.32(3) . . ?
S1 Re2 S2 89.38(3) 3 . ?
S1 Re2 S2 90.32(3) 3 3 ?
S1 Re2 S2 89.38(3) . 3 ?
S1 Re2 Re1 57.508(18) . . ?
S1 Re2 Re1 57.509(18) 3 3 ?
S1 Re2 Re1 117.656(19) 3 14 ?
S1 Re2 Re1 117.655(19) . 16 ?
S1 Re2 Re1 57.242(18) 3 16 ?
S1 Re2 Re1 117.423(19) . 3 ?
S1 Re2 Re1 57.241(18) . 14 ?
S1 Re2 Re1 117.424(19) 3 . ?
S2 Re2 S2 174.39(4) 3 . ?
S2 Re2 Re1 57.639(18) 3 3 ?
S2 Re2 Re1 57.619(18) . 16 ?
S2 Re2 Re1 57.639(18) . . ?
S2 Re2 Re1 57.617(18) 3 14 ?
S2 Re2 Re1 117.801(19) . 14 ?
S2 Re2 Re1 117.801(19) . 3 ?
S2 Re2 Re1 117.801(19) 3 . ?
S2 Re2 Re1 117.801(19) 3 16 ?
N2 Re2 S1 93.122(18) . . ?
N2 Re2 S1 93.121(18) . 3 ?
N2 Re2 S2 92.805(18) . . ?
N2 Re2 S2 92.806(18) . 3 ?
N2 Re2 Re1 134.951(4) . 16 ?
N2 Re2 Re1 134.703(5) . 3 ?
N2 Re2 Re1 134.951(4) . 14 ?
N2 Re2 Re1 134.702(4) . . ?
Re1 Re2 Re1 60.201(4) . 14 ?
Re1 Re2 Re1 90.595(9) . 3 ?
Re1 Re2 Re1 90.098(9) 14 16 ?
Re1 Re2 Re1 60.200(4) . 16 ?
Re1 Re2 Re1 60.200(4) 3 14 ?
Re1 Re2 Re1 60.200(4) 3 16 ?
S1 Mo1 S1 173.72(3) 16 . ?
S1 Mo1 S2 89.48(2) . 14 ?
S1 Mo1 S2 90.56(2) . . ?
S1 Mo1 S2 89.60(2) 16 14 ?
S1 Mo1 S2 89.71(2) 16 . ?
S1 Mo1 Mo1 57.432(19) 16 16 ?
S1 Mo1 Mo1 117.29(2) 16 14 ?
S1 Mo1 Mo1 117.787(19) . 16 ?
S1 Mo1 Mo1 57.274(19) . 14 ?
S1 Mo1 Mo2 117.512(19) 16 . ?
S1 Mo1 Mo2 116.928(19) . 14 ?
S1 Mo1 Mo2 57.727(18) . . ?
S1 Mo1 Mo2 57.617(18) 16 14 ?
S2 Mo1 S2 174.00(3) . 14 ?
S2 Mo1 Mo1 117.879(19) . 14 ?
S2 Mo1 Mo1 57.443(19) 14 14 ?
S2 Mo1 Mo1 117.259(19) 14 16 ?
S2 Mo1 Mo1 57.636(19) . 16 ?
S2 Mo1 Mo2 57.805(18) . . ?
S2 Mo1 Mo2 57.590(18) 14 14 ?
S2 Mo1 Mo2 117.290(19) . 14 ?
S2 Mo1 Mo2 117.522(19) 14 . ?
N1 Mo1 S1 93.08(7) . . ?
N1 Mo1 S1 93.18(7) . 16 ?
N1 Mo1 S2 92.12(7) . . ?
N1 Mo1 S2 93.87(7) . 14 ?
N1 Mo1 Mo1 135.48(6) . 14 ?
N1 Mo1 Mo1 134.52(6) . 16 ?
N1 Mo1 Mo2 135.95(7) . 14 ?
N1 Mo1 Mo2 134.40(7) . . ?
Mo1 Mo1 Mo1 90.0 16 14 ?
Mo2 Mo1 Mo1 60.113(5) . 16 ?
Mo2 Mo1 Mo1 59.686(5) 14 14 ?
Mo2 Mo1 Mo1 59.687(5) 14 16 ?
Mo2 Mo1 Mo1 60.112(5) . 14 ?
Mo2 Mo1 Mo2 89.653(7) . 14 ?
S1 Mo2 S1 173.76(4) . 3 ?
S1 Mo2 S2 90.32(3) 3 3 ?
S1 Mo2 S2 90.32(3) . . ?
S1 Mo2 S2 89.38(3) . 3 ?
S1 Mo2 S2 89.38(3) 3 . ?
S1 Mo2 Mo1 57.508(18) . . ?
S1 Mo2 Mo1 117.424(19) 3 . ?
S1 Mo2 Mo1 117.655(19) . 16 ?
S1 Mo2 Mo1 117.423(19) . 3 ?
S1 Mo2 Mo1 117.656(19) 3 14 ?
S1 Mo2 Mo1 57.241(18) . 14 ?
S1 Mo2 Mo1 57.242(18) 3 16 ?
S1 Mo2 Mo1 57.509(18) 3 3 ?
S2 Mo2 S2 174.39(4) 3 . ?
S2 Mo2 Mo1 57.639(18) . . ?
S2 Mo2 Mo1 117.801(19) 3 . ?
S2 Mo2 Mo1 117.801(19) . 3 ?
S2 Mo2 Mo1 117.801(19) . 14 ?
S2 Mo2 Mo1 117.801(19) 3 16 ?
S2 Mo2 Mo1 57.619(18) . 16 ?
S2 Mo2 Mo1 57.639(18) 3 3 ?
S2 Mo2 Mo1 57.617(18) 3 14 ?
N2 Mo2 S1 93.122(18) . . ?
N2 Mo2 S1 93.121(18) . 3 ?
N2 Mo2 S2 92.806(18) . 3 ?
N2 Mo2 S2 92.805(18) . . ?
N2 Mo2 Mo1 134.951(4) . 14 ?
N2 Mo2 Mo1 134.703(5) . 3 ?
N2 Mo2 Mo1 134.702(4) . . ?
N2 Mo2 Mo1 134.951(4) . 16 ?
Mo1 Mo2 Mo1 60.201(4) . 14 ?
Mo1 Mo2 Mo1 90.098(9) 14 16 ?
Mo1 Mo2 Mo1 60.200(4) 3 16 ?
Mo1 Mo2 Mo1 90.595(9) . 3 ?
Mo1 Mo2 Mo1 60.200(4) 3 14 ?
Mo1 Mo2 Mo1 60.200(4) . 16 ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 C23 109.2(7) . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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
S1 Re1 2.4214(8) 14 ?
S1 Re1 2.4256(8) . ?
S1 Re2 2.4316(8) . ?
S1 Mo1 2.4256(8) . ?
S1 Mo1 2.4214(8) 14 ?
S1 Mo2 2.4316(8) . ?
S2 Re1 2.4334(8) . ?
S2 Re1 2.4386(8) 16 ?
S2 Re2 2.4378(8) . ?
S2 Mo1 2.4386(8) 16 ?
S2 Mo1 2.4334(8) . ?
S2 Mo2 2.4378(8) . ?
N1 C11 1.343(4) . ?
N1 C15 1.347(4) . ?
N1 Re1 2.234(2) . ?
N1 Mo1 2.234(2) . ?
N2 C21 1.347(4) 3 ?
N2 C21 1.347(4) . ?
N2 Re2 2.227(3) . ?
N2 Mo2 2.227(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 C14 1.376(5) . ?
C13 C16 1.516(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(4) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.508(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 C22 1.391(4) 3 ?
C23 C24 1.541(8) . ?
Re1 S1 2.4215(8) 16 ?
Re1 S2 2.4386(8) 14 ?
Re1 Re1 2.61489(19) 16 ?
Re1 Re1 2.61491(19) 14 ?
Re1 Re2 2.6014(2) . ?
Re1 Re2 2.6126(2) 14 ?
Re2 S1 2.4316(8) 3 ?
Re2 S2 2.4378(8) 3 ?
Re2 Re1 2.6126(2) 14 ?
Re2 Re1 2.6014(2) 3 ?
Re2 Re1 2.6126(2) 16 ?
Mo1 S1 2.4215(8) 16 ?
Mo1 S2 2.4386(8) 14 ?
Mo1 Mo1 2.61491(19) 14 ?
Mo1 Mo1 2.61489(19) 16 ?
Mo1 Mo2 2.6014(2) . ?
Mo1 Mo2 2.6126(2) 14 ?
Mo2 S1 2.4316(8) 3 ?
Mo2 S2 2.4378(8) 3 ?
Mo2 Mo1 2.6014(2) 3 ?
Mo2 Mo1 2.6126(2) 16 ?
Mo2 Mo1 2.6126(2) 14 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.522(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
