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#$Date: 2024-04-05 02:12:27 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248259.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_7248259
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 Mo2.652 N6 Re3.348 S8'
_chemical_formula_sum            'C30 H30 Mo2.65 N6 Re3.35 S8'
_chemical_formula_weight         1609.09
_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             2023-10-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                114.4320(10)
_cell_angle_beta                 90.7490(10)
_cell_angle_gamma                109.1920(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3458(4)
_cell_length_b                   10.5903(4)
_cell_length_c                   11.8441(5)
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.23
_cell_volume                     992.72(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10546
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.388
_diffrn_reflns_theta_min         1.918
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    11.436
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1144 before and 0.0346 after correction. The Ratio of minimum to maximum transmission is 0.6360. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_description       prism
_exptl_crystal_F_000             743
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0195
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3615
_reflns_number_total             4061
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01229h2.cif
_cod_data_source_block           lap258
_cod_depositor_comments
'Adding full bibliography for 7248256--7248264.cif.'
_cod_database_code               7248259
_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   0.394
_shelx_estimated_absorpt_t_min   0.233
_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
 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 0.94173(2) 0.54512(2) 0.37514(2) 0.01175(7) Uani 0.468(2) 1 d . . P A 1
Re2 Re 0.81248(2) 0.34575(2) 0.45612(2) 0.01134(7) Uani 0.590(3) 1 d . . P A 1
Re3 Re 0.91895(2) 0.62775(2) 0.61293(2) 0.01104(7) Uani 0.615(2) 1 d . . P A 1
Mo1 Mo 0.94173(2) 0.54512(2) 0.37514(2) 0.01175(7) Uani 0.532(2) 1 d . . P A 2
Mo2 Mo 0.81248(2) 0.34575(2) 0.45612(2) 0.01134(7) Uani 0.410(3) 1 d . . P A 2
Mo3 Mo 0.91895(2) 0.62775(2) 0.61293(2) 0.01104(7) Uani 0.385(2) 1 d . . P A 2
S1 S 0.69798(9) 0.51779(10) 0.44805(8) 0.0157(2) Uani 1 1 d . . . . .
S2 S 1.04481(9) 0.80521(10) 0.53232(8) 0.0167(2) Uani 1 1 d . . . . .
S3 S 0.80412(9) 0.43463(10) 0.67920(8) 0.0172(2) Uani 1 1 d . . . . .
S4 S 1.15371(9) 0.72210(10) 0.76141(8) 0.0174(2) Uani 1 1 d . . . . .
N11 N 0.8664(3) 0.5972(4) 0.2233(3) 0.0228(7) Uani 1 1 d . . . . .
N21 N 0.5854(3) 0.1606(3) 0.4060(3) 0.0158(6) Uani 1 1 d . . . . .
N31 N 0.8158(3) 0.7763(3) 0.7498(2) 0.0169(7) Uani 1 1 d . . . . .
C11 C 0.8544(7) 0.5069(6) 0.1030(4) 0.0695(18) Uani 1 1 d . . . . .
H11 H 0.8803 0.4213 0.0824 0.083 Uiso 1 1 calc R U . . .
C12 C 0.8059(9) 0.5321(7) 0.0066(5) 0.092(2) Uani 1 1 d . . . . .
H12 H 0.8013 0.4655 -0.0783 0.111 Uiso 1 1 calc R U . . .
C13 C 0.7651(6) 0.6498(7) 0.0314(5) 0.0640(17) Uani 1 1 d . . . . .
H13 H 0.7304 0.6675 -0.0345 0.077 Uiso 1 1 calc R U . . .
C14 C 0.7752(6) 0.7424(7) 0.1536(5) 0.0616(16) Uani 1 1 d . . . . .
H14 H 0.7471 0.8270 0.1756 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8268(6) 0.7126(6) 0.2464(4) 0.0527(14) Uani 1 1 d . . . . .
H15 H 0.8341 0.7794 0.3318 0.063 Uiso 1 1 calc R U . . .
C21 C 0.4608(4) 0.1862(4) 0.4493(3) 0.0213(8) Uani 1 1 d . . . . .
H21 H 0.4708 0.2857 0.5030 0.026 Uiso 1 1 calc R U . . .
C22 C 0.3185(4) 0.0737(5) 0.4190(4) 0.0253(9) Uani 1 1 d . . . . .
H22 H 0.2325 0.0962 0.4506 0.030 Uiso 1 1 calc R U . . .
C23 C 0.3027(4) -0.0708(5) 0.3427(4) 0.0289(10) Uani 1 1 d . . . . .
H23 H 0.2061 -0.1501 0.3208 0.035 Uiso 1 1 calc R U . . .
C24 C 0.4305(4) -0.0981(5) 0.2987(4) 0.0335(10) Uani 1 1 d . . . . .
H24 H 0.4240 -0.1969 0.2466 0.040 Uiso 1 1 calc R U . . .
C25 C 0.5674(4) 0.0202(4) 0.3317(4) 0.0268(9) Uani 1 1 d . . . . .
H25 H 0.6543 0.0004 0.2994 0.032 Uiso 1 1 calc R U . . .
C31 C 0.8993(4) 0.9184(4) 0.8295(3) 0.0274(9) Uani 1 1 d . . . . .
H31 H 1.0057 0.9562 0.8261 0.033 Uiso 1 1 calc R U . . .
C32 C 0.8394(4) 1.0119(5) 0.9156(4) 0.0359(11) Uani 1 1 d . . . . .
H32 H 0.9034 1.1118 0.9700 0.043 Uiso 1 1 calc R U . . .
C33 C 0.6858(5) 0.9599(5) 0.9228(4) 0.0353(11) Uani 1 1 d . . . . .
H33 H 0.6424 1.0223 0.9829 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5965(4) 0.8152(5) 0.8407(3) 0.0280(10) Uani 1 1 d . . . . .
H34 H 0.4895 0.7765 0.8416 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6654(4) 0.7267(4) 0.7568(3) 0.0206(8) Uani 1 1 d . . . . .
H35 H 0.6036 0.6264 0.7015 0.025 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 89.624(8) 2_766 . ?
Re2 Re1 Re3 59.665(7) 2_766 2_766 ?
Re2 Re1 Re3 59.958(6) 2_766 . ?
Re3 Re1 Re2 59.585(7) . . ?
Re3 Re1 Re2 59.872(7) 2_766 . ?
Re3 Re1 Re3 89.581(8) . 2_766 ?
S1 Re1 Re2 57.47(2) . . ?
S1 Re1 Re2 117.30(2) . 2_766 ?
S1 Re1 Re3 57.37(2) . . ?
S1 Re1 Re3 117.31(2) . 2_766 ?
S1 Re1 S2 89.48(3) . . ?
S1 Re1 S3 173.27(3) . 2_766 ?
S1 Re1 S4 89.72(3) . 2_766 ?
S2 Re1 Re2 116.80(2) . . ?
S2 Re1 Re2 57.52(2) . 2_766 ?
S2 Re1 Re3 117.13(2) . 2_766 ?
S2 Re1 Re3 57.25(2) . . ?
S3 Re1 Re2 57.24(2) 2_766 2_766 ?
S3 Re1 Re2 116.98(2) 2_766 . ?
S3 Re1 Re3 117.15(2) 2_766 . ?
S3 Re1 Re3 57.14(2) 2_766 2_766 ?
S3 Re1 S2 90.19(3) 2_766 . ?
S3 Re1 S4 89.80(3) 2_766 2_766 ?
S4 Re1 Re2 117.01(2) 2_766 2_766 ?
S4 Re1 Re2 57.24(2) 2_766 . ?
S4 Re1 Re3 116.79(2) 2_766 . ?
S4 Re1 Re3 57.39(2) 2_766 2_766 ?
S4 Re1 S2 172.99(3) 2_766 . ?
N11 Re1 Re2 134.22(7) . . ?
N11 Re1 Re2 136.16(7) . 2_766 ?
N11 Re1 Re3 135.48(8) . 2_766 ?
N11 Re1 Re3 134.92(8) . . ?
N11 Re1 S1 92.32(8) . . ?
N11 Re1 S2 93.97(8) . . ?
N11 Re1 S3 94.42(7) . 2_766 ?
N11 Re1 S4 93.02(8) . 2_766 ?
Re1 Re2 Re1 90.377(8) 2_766 . ?
Re3 Re2 Re1 60.064(7) 2_766 2_766 ?
Re3 Re2 Re1 60.124(7) . . ?
Re3 Re2 Re1 59.983(7) 2_766 . ?
Re3 Re2 Re1 60.214(7) . 2_766 ?
Re3 Re2 Re3 89.957(7) . 2_766 ?
S1 Re2 Re1 57.064(19) . . ?
S1 Re2 Re1 117.62(2) . 2_766 ?
S1 Re2 Re3 57.45(2) . . ?
S1 Re2 Re3 117.01(2) . 2_766 ?
S1 Re2 S2 173.57(3) . 2_766 ?
S2 Re2 Re1 57.63(2) 2_766 2_766 ?
S2 Re2 Re1 117.29(2) 2_766 . ?
S2 Re2 Re3 57.322(19) 2_766 2_766 ?
S2 Re2 Re3 117.79(2) 2_766 . ?
S3 Re2 Re1 57.63(2) . 2_766 ?
S3 Re2 Re1 117.56(2) . . ?
S3 Re2 Re3 57.46(2) . . ?
S3 Re2 Re3 117.65(2) . 2_766 ?
S3 Re2 S1 89.93(3) . . ?
S3 Re2 S2 90.51(3) . 2_766 ?
S3 Re2 S4 174.06(3) . 2_766 ?
S4 Re2 Re1 117.57(2) 2_766 2_766 ?
S4 Re2 Re1 57.57(2) 2_766 . ?
S4 Re2 Re3 57.52(2) 2_766 2_766 ?
S4 Re2 Re3 117.66(2) 2_766 . ?
S4 Re2 S1 89.67(3) 2_766 . ?
S4 Re2 S2 89.23(3) 2_766 2_766 ?
N21 Re2 Re1 135.41(7) . . ?
N21 Re2 Re1 134.21(7) . 2_766 ?
N21 Re2 Re3 134.24(7) . . ?
N21 Re2 Re3 135.80(7) . 2_766 ?
N21 Re2 S1 93.22(8) . . ?
N21 Re2 S2 93.17(8) . 2_766 ?
N21 Re2 S3 92.07(7) . . ?
N21 Re2 S4 93.87(7) . 2_766 ?
Re1 Re3 Re1 90.419(8) . 2_766 ?
Re2 Re3 Re1 60.291(7) . . ?
Re2 Re3 Re1 59.979(6) 2_766 . ?
Re2 Re3 Re1 60.121(7) . 2_766 ?
Re2 Re3 Re1 60.143(7) 2_766 2_766 ?
Re2 Re3 Re2 90.043(7) . 2_766 ?
S1 Re3 Re1 117.76(2) . 2_766 ?
S1 Re3 Re1 57.19(2) . . ?
S1 Re3 Re2 117.14(2) . 2_766 ?
S1 Re3 Re2 57.68(2) . . ?
S1 Re3 S2 89.66(3) . . ?
S1 Re3 S4 173.76(3) . . ?
S2 Re3 Re1 117.79(2) . 2_766 ?
S2 Re3 Re1 57.70(2) . . ?
S2 Re3 Re2 117.96(2) . . ?
S2 Re3 Re2 57.66(2) . 2_766 ?
S2 Re3 S4 89.36(3) . . ?
S3 Re3 Re1 57.63(2) . 2_766 ?
S3 Re3 Re1 117.82(2) . . ?
S3 Re3 Re2 117.73(2) . 2_766 ?
S3 Re3 Re2 57.55(2) . . ?
S3 Re3 S1 90.14(3) . . ?
S3 Re3 S2 174.44(3) . . ?
S3 Re3 S4 90.24(3) . . ?
S4 Re3 Re1 117.36(2) . . ?
S4 Re3 Re1 57.59(2) . 2_766 ?
S4 Re3 Re2 57.40(2) . 2_766 ?
S4 Re3 Re2 117.67(2) . . ?
N31 Re3 Re1 135.49(7) . . ?
N31 Re3 Re1 134.05(7) . 2_766 ?
N31 Re3 Re2 136.66(7) . 2_766 ?
N31 Re3 Re2 133.29(7) . . ?
N31 Re3 S1 92.51(7) . . ?
N31 Re3 S2 94.38(8) . . ?
N31 Re3 S3 91.18(8) . . ?
N31 Re3 S4 93.71(7) . . ?
Mo2 Mo1 Mo2 89.624(8) 2_766 . ?
Mo2 Mo1 Mo3 59.958(6) 2_766 . ?
Mo2 Mo1 Mo3 59.665(7) 2_766 2_766 ?
Mo3 Mo1 Mo2 59.585(7) . . ?
Mo3 Mo1 Mo2 59.872(7) 2_766 . ?
Mo3 Mo1 Mo3 89.581(8) . 2_766 ?
S1 Mo1 Mo2 57.47(2) . . ?
S1 Mo1 Mo2 117.30(2) . 2_766 ?
S1 Mo1 Mo3 57.37(2) . . ?
S1 Mo1 Mo3 117.31(2) . 2_766 ?
S1 Mo1 S2 89.48(3) . . ?
S1 Mo1 S3 173.27(3) . 2_766 ?
S1 Mo1 S4 89.72(3) . 2_766 ?
S2 Mo1 Mo2 57.52(2) . 2_766 ?
S2 Mo1 Mo2 116.80(2) . . ?
S2 Mo1 Mo3 117.13(2) . 2_766 ?
S2 Mo1 Mo3 57.25(2) . . ?
S3 Mo1 Mo2 116.98(2) 2_766 . ?
S3 Mo1 Mo2 57.24(2) 2_766 2_766 ?
S3 Mo1 Mo3 57.14(2) 2_766 2_766 ?
S3 Mo1 Mo3 117.15(2) 2_766 . ?
S3 Mo1 S2 90.19(3) 2_766 . ?
S3 Mo1 S4 89.80(3) 2_766 2_766 ?
S4 Mo1 Mo2 117.01(2) 2_766 2_766 ?
S4 Mo1 Mo2 57.24(2) 2_766 . ?
S4 Mo1 Mo3 57.39(2) 2_766 2_766 ?
S4 Mo1 Mo3 116.79(2) 2_766 . ?
S4 Mo1 S2 172.99(3) 2_766 . ?
N11 Mo1 Mo2 136.16(7) . 2_766 ?
N11 Mo1 Mo2 134.22(7) . . ?
N11 Mo1 Mo3 135.48(8) . 2_766 ?
N11 Mo1 Mo3 134.92(8) . . ?
N11 Mo1 S1 92.32(8) . . ?
N11 Mo1 S2 93.97(8) . . ?
N11 Mo1 S3 94.42(7) . 2_766 ?
N11 Mo1 S4 93.02(8) . 2_766 ?
Mo1 Mo2 Mo1 90.377(8) 2_766 . ?
Mo3 Mo2 Mo1 60.064(7) 2_766 2_766 ?
Mo3 Mo2 Mo1 60.124(7) . . ?
Mo3 Mo2 Mo1 60.214(7) . 2_766 ?
Mo3 Mo2 Mo1 59.983(7) 2_766 . ?
Mo3 Mo2 Mo3 89.957(7) . 2_766 ?
S1 Mo2 Mo1 117.62(2) . 2_766 ?
S1 Mo2 Mo1 57.064(19) . . ?
S1 Mo2 Mo3 117.01(2) . 2_766 ?
S1 Mo2 Mo3 57.45(2) . . ?
S1 Mo2 S2 173.57(3) . 2_766 ?
S2 Mo2 Mo1 117.29(2) 2_766 . ?
S2 Mo2 Mo1 57.63(2) 2_766 2_766 ?
S2 Mo2 Mo3 57.322(19) 2_766 2_766 ?
S2 Mo2 Mo3 117.79(2) 2_766 . ?
S3 Mo2 Mo1 57.63(2) . 2_766 ?
S3 Mo2 Mo1 117.56(2) . . ?
S3 Mo2 Mo3 57.46(2) . . ?
S3 Mo2 Mo3 117.65(2) . 2_766 ?
S3 Mo2 S1 89.93(3) . . ?
S3 Mo2 S2 90.51(3) . 2_766 ?
S3 Mo2 S4 174.06(3) . 2_766 ?
S4 Mo2 Mo1 117.57(2) 2_766 2_766 ?
S4 Mo2 Mo1 57.57(2) 2_766 . ?
S4 Mo2 Mo3 57.52(2) 2_766 2_766 ?
S4 Mo2 Mo3 117.66(2) 2_766 . ?
S4 Mo2 S1 89.67(3) 2_766 . ?
S4 Mo2 S2 89.23(3) 2_766 2_766 ?
N21 Mo2 Mo1 135.41(7) . . ?
N21 Mo2 Mo1 134.21(7) . 2_766 ?
N21 Mo2 Mo3 135.80(7) . 2_766 ?
N21 Mo2 Mo3 134.24(7) . . ?
N21 Mo2 S1 93.22(8) . . ?
N21 Mo2 S2 93.17(8) . 2_766 ?
N21 Mo2 S3 92.07(7) . . ?
N21 Mo2 S4 93.87(7) . 2_766 ?
Mo1 Mo3 Mo1 90.419(8) . 2_766 ?
Mo2 Mo3 Mo1 60.121(7) . 2_766 ?
Mo2 Mo3 Mo1 59.979(6) 2_766 . ?
Mo2 Mo3 Mo1 60.291(7) . . ?
Mo2 Mo3 Mo1 60.143(7) 2_766 2_766 ?
Mo2 Mo3 Mo2 90.043(7) . 2_766 ?
S1 Mo3 Mo1 57.19(2) . . ?
S1 Mo3 Mo1 117.76(2) . 2_766 ?
S1 Mo3 Mo2 57.68(2) . . ?
S1 Mo3 Mo2 117.14(2) . 2_766 ?
S1 Mo3 S2 89.66(3) . . ?
S1 Mo3 S4 173.76(3) . . ?
S2 Mo3 Mo1 57.70(2) . . ?
S2 Mo3 Mo1 117.79(2) . 2_766 ?
S2 Mo3 Mo2 57.66(2) . 2_766 ?
S2 Mo3 Mo2 117.96(2) . . ?
S2 Mo3 S4 89.36(3) . . ?
S3 Mo3 Mo1 117.82(2) . . ?
S3 Mo3 Mo1 57.63(2) . 2_766 ?
S3 Mo3 Mo2 117.73(2) . 2_766 ?
S3 Mo3 Mo2 57.55(2) . . ?
S3 Mo3 S1 90.14(3) . . ?
S3 Mo3 S2 174.44(3) . . ?
S3 Mo3 S4 90.24(3) . . ?
S4 Mo3 Mo1 57.59(2) . 2_766 ?
S4 Mo3 Mo1 117.36(2) . . ?
S4 Mo3 Mo2 117.67(2) . . ?
S4 Mo3 Mo2 57.40(2) . 2_766 ?
N31 Mo3 Mo1 134.05(7) . 2_766 ?
N31 Mo3 Mo1 135.49(7) . . ?
N31 Mo3 Mo2 136.66(7) . 2_766 ?
N31 Mo3 Mo2 133.29(7) . . ?
N31 Mo3 S1 92.51(7) . . ?
N31 Mo3 S2 94.38(8) . . ?
N31 Mo3 S3 91.18(8) . . ?
N31 Mo3 S4 93.71(7) . . ?
Re1 S1 Re2 65.47(2) . . ?
Re1 S1 Re3 65.44(2) . . ?
Re3 S1 Re2 64.87(2) . . ?
Mo1 S1 Mo2 65.47(2) . . ?
Mo1 S1 Mo3 65.44(2) . . ?
Mo3 S1 Mo2 64.87(2) . . ?
Re2 S2 Re1 64.85(2) 2_766 . ?
Re3 S2 Re1 65.05(2) . . ?
Re3 S2 Re2 65.02(2) . 2_766 ?
Mo2 S2 Mo1 64.85(2) 2_766 . ?
Mo3 S2 Mo1 65.05(2) . . ?
Mo3 S2 Mo2 65.02(2) . 2_766 ?
Re2 S3 Re1 65.12(2) . 2_766 ?
Re3 S3 Re1 65.23(2) . 2_766 ?
Re3 S3 Re2 64.99(2) . . ?
Mo2 S3 Mo1 65.12(2) . 2_766 ?
Mo3 S3 Mo1 65.23(2) . 2_766 ?
Mo3 S3 Mo2 64.99(2) . . ?
Re2 S4 Re1 65.19(2) 2_766 2_766 ?
Re2 S4 Re3 65.07(2) 2_766 . ?
Re3 S4 Re1 65.02(2) . 2_766 ?
Mo2 S4 Mo1 65.19(2) 2_766 2_766 ?
Mo2 S4 Mo3 65.07(2) 2_766 . ?
Mo3 S4 Mo1 65.02(2) . 2_766 ?
C11 N11 Re1 120.3(3) . . ?
C11 N11 Mo1 120.3(3) . . ?
C15 N11 Re1 123.4(3) . . ?
C15 N11 Mo1 123.4(3) . . ?
C15 N11 C11 116.2(4) . . ?
C21 N21 Re2 121.5(2) . . ?
C21 N21 Mo2 121.5(2) . . ?
C25 N21 Re2 121.4(2) . . ?
C25 N21 Mo2 121.4(2) . . ?
C25 N21 C21 117.1(3) . . ?
C31 N31 Re3 122.2(2) . . ?
C31 N31 Mo3 122.2(2) . . ?
C31 N31 C35 116.6(3) . . ?
C35 N31 Re3 121.2(2) . . ?
C35 N31 Mo3 121.2(2) . . ?
N11 C11 H11 118.7 . . ?
N11 C11 C12 122.6(5) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 121.3 . . ?
C12 C13 C14 117.5(5) . . ?
C14 C13 H13 121.3 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
N11 C15 C14 123.8(5) . . ?
N11 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N21 C21 H21 118.7 . . ?
N21 C21 C22 122.7(4) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
N21 C25 C24 123.8(4) . . ?
N21 C25 H25 118.1 . . ?
C24 C25 H25 118.1 . . ?
N31 C31 H31 118.3 . . ?
N31 C31 C32 123.5(4) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118.3(4) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
N31 C35 C34 123.1(3) . . ?
N31 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
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 2.6136(3) 2_766 ?
Re1 Re2 2.6202(3) . ?
Re1 Re3 2.6160(3) 2_766 ?
Re1 Re3 2.6159(3) . ?
Re1 S1 2.4173(8) . ?
Re1 S2 2.4388(9) . ?
Re1 S3 2.4333(8) 2_766 ?
Re1 S4 2.4365(9) 2_766 ?
Re1 N11 2.254(3) . ?
Re2 Re1 2.6136(3) 2_766 ?
Re2 Re3 2.6131(2) 2_766 ?
Re2 Re3 2.6016(3) . ?
Re2 S1 2.4283(9) . ?
Re2 S2 2.4356(9) 2_766 ?
Re2 S3 2.4227(8) . ?
Re2 S4 2.4277(8) 2_766 ?
Re2 N21 2.229(3) . ?
Re3 Re1 2.6161(3) 2_766 ?
Re3 Re2 2.6131(2) 2_766 ?
Re3 S1 2.4222(8) . ?
Re3 S2 2.4264(8) . ?
Re3 S3 2.4202(8) . ?
Re3 S4 2.4309(8) . ?
Re3 N31 2.227(3) . ?
Mo1 Mo2 2.6136(3) 2_766 ?
Mo1 Mo2 2.6202(3) . ?
Mo1 Mo3 2.6159(3) . ?
Mo1 Mo3 2.6160(3) 2_766 ?
Mo1 S1 2.4173(8) . ?
Mo1 S2 2.4388(9) . ?
Mo1 S3 2.4333(8) 2_766 ?
Mo1 S4 2.4365(9) 2_766 ?
Mo1 N11 2.254(3) . ?
Mo2 Mo1 2.6136(3) 2_766 ?
Mo2 Mo3 2.6131(2) 2_766 ?
Mo2 Mo3 2.6016(3) . ?
Mo2 S1 2.4283(9) . ?
Mo2 S2 2.4356(9) 2_766 ?
Mo2 S3 2.4227(8) . ?
Mo2 S4 2.4277(8) 2_766 ?
Mo2 N21 2.229(3) . ?
Mo3 Mo1 2.6161(3) 2_766 ?
Mo3 Mo2 2.6131(2) 2_766 ?
Mo3 S1 2.4222(8) . ?
Mo3 S2 2.4264(8) . ?
Mo3 S3 2.4202(8) . ?
Mo3 S4 2.4309(8) . ?
Mo3 N31 2.227(3) . ?
S2 Re2 2.4356(9) 2_766 ?
S2 Mo2 2.4356(9) 2_766 ?
S3 Re1 2.4334(8) 2_766 ?
S3 Mo1 2.4334(8) 2_766 ?
S4 Re1 2.4365(9) 2_766 ?
S4 Re2 2.4276(8) 2_766 ?
S4 Mo1 2.4365(9) 2_766 ?
S4 Mo2 2.4276(8) 2_766 ?
N11 C11 1.324(5) . ?
N11 C15 1.315(6) . ?
N21 C21 1.342(4) . ?
N21 C25 1.328(5) . ?
N31 C31 1.341(5) . ?
N31 C35 1.345(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.379(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.341(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.353(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(6) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.373(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(5) . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.371(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(5) . ?
C35 H35 0.9500 . ?
