#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:12:27 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290908 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/82/7248257.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_7248257
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 N6 Re4 S8'
_chemical_formula_sum            'C30 H30 Mo2 N6 Re4 S8'
_chemical_formula_weight         1667.76
_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                114.4530(10)
_cell_angle_beta                 91.1010(10)
_cell_angle_gamma                108.9960(10)
_cell_formula_units_Z            1
_cell_length_a                   9.3333(2)
_cell_length_b                   10.5520(2)
_cell_length_c                   11.8701(2)
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.28
_cell_volume                     989.99(4)
_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 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15877
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_min         2.232
_exptl_absorpt_coefficient_mu    13.246
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.7262.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_description       plate
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         5997
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0274
_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)+(0.0027P)²+3.0041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5315
_reflns_number_total             5997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01229h2.cif
_cod_data_source_block           lap728
_cod_depositor_comments
'Adding full bibliography for 7248256--7248264.cif.'
_cod_original_cell_volume        989.99(3)
_cod_database_code               7248257
_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   0.692
_shelx_estimated_absorpt_t_min   0.457
_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)]=2 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 0.41960(2) 0.62877(2) 0.61241(2) 0.01334(6) Uani 0.7143(11) 1 d . . P . .
Re2 Re 0.31253(2) 0.34569(2) 0.45653(2) 0.01351(6) Uani 0.6891(11) 1 d . . P . .
Re3 Re 0.55923(2) 0.45574(2) 0.62483(2) 0.01398(6) Uani 0.5966(11) 1 d . . P . .
Mo1 Mo 0.41960(2) 0.62877(2) 0.61241(2) 0.01334(6) Uani 0.2857(11) 1 d . . P . .
Mo2 Mo 0.31253(2) 0.34569(2) 0.45653(2) 0.01351(6) Uani 0.3109(11) 1 d . . P . .
Mo3 Mo 0.55923(2) 0.45574(2) 0.62483(2) 0.01398(6) Uani 0.4034(11) 1 d . . P . .
S1 S 0.19759(11) 0.51789(11) 0.44781(9) 0.01538(18) Uani 1 1 d . . . . .
S2 S 0.54418(12) 0.80514(11) 0.53103(9) 0.01646(19) Uani 1 1 d . . . . .
S3 S 0.65572(12) 0.72396(11) 0.76058(9) 0.01698(19) Uani 1 1 d . . . . .
S4 S 0.30622(12) 0.43660(11) 0.67939(9) 0.01663(19) Uani 1 1 d . . . . .
N1 N 0.3180(4) 0.7791(4) 0.7499(3) 0.0165(7) Uani 1 1 d . . . . .
N2 N 0.0851(4) 0.1605(4) 0.4066(3) 0.0167(7) Uani 1 1 d . . . . .
N3 N 0.6359(5) 0.4058(4) 0.7771(3) 0.0241(8) Uani 1 1 d . . . . .
C11 C 0.1666(5) 0.7283(5) 0.7560(4) 0.0196(8) Uani 1 1 d . . . . .
H11 H 0.1044 0.6278 0.7004 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0990(6) 0.8173(6) 0.8403(4) 0.0275(10) Uani 1 1 d . . . . .
H12 H -0.0078 0.7787 0.8418 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1886(6) 0.9621(6) 0.9218(5) 0.0360(12) Uani 1 1 d . . . . .
H13 H 0.1454 1.0245 0.9821 0.043 Uiso 1 1 calc R U . . .
C14 C 0.3409(6) 1.0151(6) 0.9146(5) 0.0353(12) Uani 1 1 d . . . . .
H14 H 0.4043 1.1158 0.9684 0.042 Uiso 1 1 calc R U . . .
C15 C 0.4017(6) 0.9208(5) 0.8285(4) 0.0276(10) Uani 1 1 d . . . . .
H15 H 0.5080 0.9586 0.8252 0.033 Uiso 1 1 calc R U . . .
C21 C 0.0681(6) 0.0194(5) 0.3326(4) 0.0270(10) Uani 1 1 d . . . . .
H21 H 0.1551 -0.0009 0.3010 0.032 Uiso 1 1 calc R U . . .
C22 C -0.0699(6) -0.0982(5) 0.2998(5) 0.0319(11) Uani 1 1 d . . . . .
H22 H -0.0773 -0.1976 0.2473 0.038 Uiso 1 1 calc R U . . .
C23 C -0.1968(5) -0.0706(5) 0.3437(5) 0.0280(10) Uani 1 1 d . . . . .
H23 H -0.2937 -0.1498 0.3217 0.034 Uiso 1 1 calc R U . . .
C24 C -0.1799(5) 0.0742(5) 0.4201(4) 0.0259(10) Uani 1 1 d . . . . .
H24 H -0.2658 0.0968 0.4518 0.031 Uiso 1 1 calc R U . . .
C25 C -0.0382(5) 0.1873(5) 0.4509(4) 0.0224(9) Uani 1 1 d . . . . .
H25 H -0.0277 0.2871 0.5050 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6454(10) 0.4944(7) 0.8972(5) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.6164 0.5785 0.9169 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6944(11) 0.4722(8) 0.9950(6) 0.081(3) Uani 1 1 d . . . . .
H32 H 0.6982 0.5394 1.0795 0.097 Uiso 1 1 calc R U . . .
C33 C 0.7373(9) 0.3543(8) 0.9702(6) 0.0588(19) Uani 1 1 d . . . . .
H33 H 0.7718 0.3367 1.0363 0.071 Uiso 1 1 calc R U . . .
C34 C 0.7298(9) 0.2621(9) 0.8487(6) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.7596 0.1782 0.8275 0.080 Uiso 1 1 calc R U . . .
C35 C 0.6782(8) 0.2914(7) 0.7556(5) 0.0520(18) Uani 1 1 d . . . . .
H35 H 0.6729 0.2248 0.6707 0.062 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 90.025(8) . 2_666 ?
Re2 Re1 Re3 60.081(7) . . ?
Re2 Re1 Re3 60.124(7) 2_666 . ?
Re2 Re1 Mo2 90.0 . 2_666 ?
Re2 Re1 Mo3 60.264(7) . 2_666 ?
Re2 Re1 Mo3 59.926(7) 2_666 2_666 ?
Re3 Re1 Mo3 90.3 . 2_666 ?
Mo2 Re1 Re2 0.0 2_666 2_666 ?
Mo2 Re1 Re3 60.124(7) 2_666 . ?
Mo2 Re1 Mo3 59.926(7) 2_666 2_666 ?
S1 Re1 Re2 117.13(2) . 2_666 ?
S1 Re1 Re2 57.68(2) . . ?
S1 Re1 Re3 117.71(2) . . ?
S1 Re1 Mo2 117.13(2) . 2_666 ?
S1 Re1 Mo3 57.24(2) . 2_666 ?
S1 Re1 S2 89.60(3) . . ?
S1 Re1 S3 173.70(3) . . ?
S2 Re1 Re2 57.65(2) . 2_666 ?
S2 Re1 Re2 117.87(2) . . ?
S2 Re1 Re3 117.75(3) . . ?
S2 Re1 Mo2 57.65(2) . 2_666 ?
S2 Re1 Mo3 57.64(2) . 2_666 ?
S2 Re1 S3 89.36(3) . . ?
S3 Re1 Re2 57.33(2) . 2_666 ?
S3 Re1 Re2 117.65(2) . . ?
S3 Re1 Re3 57.62(2) . . ?
S3 Re1 Mo2 57.33(2) . 2_666 ?
S3 Re1 Mo3 117.24(3) . 2_666 ?
S4 Re1 Re2 117.69(3) . 2_666 ?
S4 Re1 Re2 57.61(2) . . ?
S4 Re1 Re3 57.60(3) . . ?
S4 Re1 Mo2 117.69(3) . 2_666 ?
S4 Re1 Mo3 117.85(2) . 2_666 ?
S4 Re1 S1 90.21(3) . . ?
S4 Re1 S2 174.38(3) . . ?
S4 Re1 S3 90.21(3) . . ?
N1 Re1 Re2 136.52(9) . 2_666 ?
N1 Re1 Re2 133.44(9) . . ?
N1 Re1 Re3 133.79(8) . . ?
N1 Re1 Mo2 136.52(9) . 2_666 ?
N1 Re1 Mo3 135.86(8) . 2_666 ?
N1 Re1 S1 92.84(9) . . ?
N1 Re1 S2 94.56(9) . . ?
N1 Re1 S3 93.44(9) . . ?
N1 Re1 S4 91.06(9) . . ?
Re1 Re2 Re1 89.975(8) . 2_666 ?
Re1 Re2 Re3 60.192(7) . . ?
Re1 Re2 Mo1 0.000(14) 2_666 2_666 ?
Re1 Re2 Mo1 90.0 . 2_666 ?
Re1 Re2 Mo3 59.949(7) 2_666 2_666 ?
Re1 Re2 Mo3 60.111(7) . 2_666 ?
Re3 Re2 Re1 60.059(7) . 2_666 ?
Re3 Re2 Mo1 60.059(7) . 2_666 ?
Re3 Re2 Mo3 90.3 . 2_666 ?
Mo1 Re2 Mo3 59.949(7) 2_666 2_666 ?
S1 Re2 Re1 57.44(2) . . ?
S1 Re2 Re1 117.03(3) . 2_666 ?
S1 Re2 Re3 117.59(2) . . ?
S1 Re2 Mo1 117.03(3) . 2_666 ?
S1 Re2 Mo3 57.11(2) . 2_666 ?
S1 Re2 S2 173.53(3) . 2_666 ?
S2 Re2 Re1 117.73(3) 2_666 . ?
S2 Re2 Re1 57.30(2) 2_666 2_666 ?
S2 Re2 Re3 57.58(2) 2_666 . ?
S2 Re2 Mo1 57.30(2) 2_666 2_666 ?
S2 Re2 Mo3 117.24(3) 2_666 2_666 ?
S3 Re2 Re1 57.59(2) 2_666 2_666 ?
S3 Re2 Re1 117.71(3) 2_666 . ?
S3 Re2 Re3 117.64(3) 2_666 . ?
S3 Re2 Mo1 57.59(2) 2_666 2_666 ?
S3 Re2 Mo3 57.63(3) 2_666 2_666 ?
S3 Re2 S1 89.65(3) 2_666 . ?
S3 Re2 S2 89.31(3) 2_666 2_666 ?
S4 Re2 Re1 57.38(2) . . ?
S4 Re2 Re1 117.58(3) . 2_666 ?
S4 Re2 Re3 57.57(3) . . ?
S4 Re2 Mo1 117.58(3) . 2_666 ?
S4 Re2 Mo3 117.47(3) . 2_666 ?
S4 Re2 S1 89.92(3) . . ?
S4 Re2 S2 90.45(3) . 2_666 ?
S4 Re2 S3 174.04(4) . 2_666 ?
N2 Re2 Re1 134.20(9) . . ?
N2 Re2 Re1 135.82(9) . 2_666 ?
N2 Re2 Re3 134.36(8) . . ?
N2 Re2 Mo1 135.82(9) . 2_666 ?
N2 Re2 Mo3 135.34(8) . 2_666 ?
N2 Re2 S1 93.12(9) . . ?
N2 Re2 S2 93.32(9) . 2_666 ?
N2 Re2 S3 93.73(9) . 2_666 ?
N2 Re2 S4 92.22(9) . . ?
Re1 Re3 Re1 89.683(8) . 2_666 ?
Re1 Re3 Mo1 0.000(9) 2_666 2_666 ?
Re1 Re3 Mo1 89.7 . 2_666 ?
Re1 Re3 Mo2 59.927(7) . 2_666 ?
Re1 Re3 Mo2 59.626(7) 2_666 2_666 ?
Re2 Re3 Re1 60.014(7) . 2_666 ?
Re2 Re3 Re1 59.727(7) . . ?
Re2 Re3 Mo1 60.014(7) . 2_666 ?
Re2 Re3 Mo2 89.7 . 2_666 ?
Mo1 Re3 Mo2 59.626(7) 2_666 2_666 ?
S1 Re3 Re1 57.37(2) 2_666 2_666 ?
S1 Re3 Re1 117.37(2) 2_666 . ?
S1 Re3 Re2 117.36(2) 2_666 . ?
S1 Re3 Mo1 57.37(2) 2_666 2_666 ?
S1 Re3 Mo2 57.48(2) 2_666 2_666 ?
S1 Re3 S2 89.46(3) 2_666 2_666 ?
S1 Re3 S3 89.62(3) 2_666 . ?
S1 Re3 S4 173.41(3) 2_666 . ?
S2 Re3 Re1 57.28(2) 2_666 2_666 ?
S2 Re3 Re1 117.25(2) 2_666 . ?
S2 Re3 Re2 57.57(2) 2_666 . ?
S2 Re3 Mo1 57.28(2) 2_666 2_666 ?
S2 Re3 Mo2 116.88(2) 2_666 2_666 ?
S2 Re3 S3 173.13(3) 2_666 . ?
S3 Re3 Re1 57.46(2) . . ?
S3 Re3 Re1 116.81(3) . 2_666 ?
S3 Re3 Re2 117.14(2) . . ?
S3 Re3 Mo1 116.81(3) . 2_666 ?
S3 Re3 Mo2 57.21(2) . 2_666 ?
S4 Re3 Re1 57.15(2) . . ?
S4 Re3 Re1 117.31(2) . 2_666 ?
S4 Re3 Re2 57.35(2) . . ?
S4 Re3 Mo1 117.31(2) . 2_666 ?
S4 Re3 Mo2 117.04(2) . 2_666 ?
S4 Re3 S2 90.30(4) . 2_666 ?
S4 Re3 S3 89.83(3) . . ?
N3 Re3 Re1 135.21(10) . . ?
N3 Re3 Re1 135.08(10) . 2_666 ?
N3 Re3 Re2 136.25(10) . . ?
N3 Re3 Mo1 135.08(10) . 2_666 ?
N3 Re3 Mo2 134.04(10) . 2_666 ?
N3 Re3 S1 92.32(10) . 2_666 ?
N3 Re3 S2 94.13(10) . 2_666 ?
N3 Re3 S3 92.71(10) . . ?
N3 Re3 S4 94.26(10) . . ?
Re1 S1 Re2 64.88(2) . . ?
Re3 S1 Re1 65.39(3) 2_666 . ?
Re3 S1 Re2 65.41(3) 2_666 . ?
Mo3 S1 Re1 65.39(3) 2_666 . ?
Mo3 S1 Re2 65.41(3) 2_666 . ?
Mo3 S1 Re3 0.0 2_666 2_666 ?
Re1 S2 Re2 65.05(2) . 2_666 ?
Re1 S2 Re3 65.08(2) . 2_666 ?
Re1 S2 Mo2 65.05(2) . 2_666 ?
Re1 S2 Mo3 65.08(2) . 2_666 ?
Re2 S2 Re3 64.84(2) 2_666 2_666 ?
Re2 S2 Mo3 64.84(2) 2_666 2_666 ?
Mo2 S2 Re2 0.0 2_666 2_666 ?
Mo2 S2 Re3 64.84(2) 2_666 2_666 ?
Mo2 S2 Mo3 64.84(2) 2_666 2_666 ?
Mo3 S2 Re3 0.0 2_666 2_666 ?
Re1 S3 Re3 64.92(2) . . ?
Re2 S3 Re1 65.08(2) 2_666 . ?
Re2 S3 Re3 65.16(2) 2_666 . ?
Mo2 S3 Re1 65.08(2) 2_666 . ?
Mo2 S3 Re2 0.0 2_666 2_666 ?
Mo2 S3 Re3 65.16(2) 2_666 . ?
Re1 S4 Re2 65.00(2) . . ?
Re1 S4 Re3 65.26(3) . . ?
Re2 S4 Re3 65.08(3) . . ?
C11 N1 Re1 120.5(3) . . ?
C15 N1 Re1 122.2(3) . . ?
C15 N1 C11 117.3(4) . . ?
C21 N2 Re2 120.9(3) . . ?
C21 N2 C25 118.0(4) . . ?
C25 N2 Re2 121.2(3) . . ?
C31 N3 Re3 121.1(3) . . ?
C35 N3 Re3 123.8(3) . . ?
C35 N3 C31 115.1(4) . . ?
N1 C11 H11 118.8 . . ?
N1 C11 C12 122.5(4) . . ?
C12 C11 H11 118.8 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.3(5) . . ?
C15 C14 H14 120.3 . . ?
N1 C15 C14 123.0(5) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N2 C21 H21 118.6 . . ?
N2 C21 C22 122.8(4) . . ?
C22 C21 H21 118.6 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.3(4) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.9 . . ?
C24 C23 C22 118.1(4) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
N2 C25 C24 121.9(4) . . ?
N2 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
N3 C31 H31 118.0 . . ?
N3 C31 C32 124.1(6) . . ?
C32 C31 H31 118.0 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(6) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 121.0 . . ?
C32 C33 C34 118.0(5) . . ?
C34 C33 H33 121.0 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.1(6) . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 124.3(5) . . ?
N3 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
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 2.6106(3) 2_666 ?
Re1 Re2 2.5990(3) . ?
Re1 Re3 2.6112(3) . ?
Re1 Mo2 2.6106(3) 2_666 ?
Re1 Mo3 2.6118(3) 2_666 ?
Re1 S1 2.4193(10) . ?
Re1 S2 2.4231(10) . ?
Re1 S3 2.4303(10) . ?
Re1 S4 2.4153(10) . ?
Re1 N1 2.230(3) . ?
Re2 Re1 2.6106(3) 2_666 ?
Re2 Re3 2.6083(3) . ?
Re2 Mo1 2.6106(3) 2_666 ?
Re2 Mo3 2.6158(3) 2_666 ?
Re2 S1 2.4257(10) . ?
Re2 S2 2.4323(10) 2_666 ?
Re2 S3 2.4233(10) 2_666 ?
Re2 S4 2.4215(10) . ?
Re2 N2 2.229(3) . ?
Re3 Re1 2.6117(3) 2_666 ?
Re3 Mo1 2.6117(3) 2_666 ?
Re3 Mo2 2.6158(3) 2_666 ?
Re3 S1 2.4156(10) 2_666 ?
Re3 S2 2.4326(10) 2_666 ?
Re3 S3 2.4345(10) . ?
Re3 S4 2.4275(10) . ?
Re3 N3 2.245(3) . ?
S1 Re3 2.4157(10) 2_666 ?
S1 Mo3 2.4157(10) 2_666 ?
S2 Re2 2.4323(10) 2_666 ?
S2 Re3 2.4327(10) 2_666 ?
S2 Mo2 2.4323(10) 2_666 ?
S2 Mo3 2.4327(10) 2_666 ?
S3 Re2 2.4233(10) 2_666 ?
S3 Mo2 2.4233(10) 2_666 ?
N1 C11 1.354(5) . ?
N1 C15 1.332(5) . ?
N2 C21 1.331(5) . ?
N2 C25 1.339(5) . ?
N3 C31 1.323(6) . ?
N3 C35 1.319(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.375(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.374(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.349(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.350(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(7) . ?
C35 H35 0.9500 . ?
