# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lap160
_database_code_depnum_ccdc_archive 'CCDC 2310113'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Mo2.7 N6 Re3.3 S8'
_chemical_formula_sum            'C42 H54 Mo2.70 N6 Re3.30 S8'
_chemical_formula_weight         1772.89
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
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'

_cell_length_a                   14.2868(2)
_cell_length_b                   14.2868(2)
_cell_length_c                   24.4236(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4985.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3143
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.253
_shelx_estimated_absorpt_T_min   0.187
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2304
_reflns_number_total             3043
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0189
_refine_ls_restrained_S_all      1.060
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lap728
_database_code_depnum_ccdc_archive 'CCDC 2310115'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Mo2 N6 Re4 S8'
_chemical_formula_sum            'C30 H30 Mo2 N6 Re4 S8'
_chemical_formula_weight         1667.76
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3333(2)
_cell_length_b                   10.5520(2)
_cell_length_c                   11.8701(2)
_cell_angle_alpha                114.4530(10)
_cell_angle_beta                 91.1010(10)
_cell_angle_gamma                108.9960(10)
_cell_volume                     989.99(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9681
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.692
_shelx_estimated_absorpt_T_min   0.457
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.797
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5315
_reflns_number_total             5997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.077
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.023
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lap740
_database_code_depnum_ccdc_archive 'CCDC 2310114'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Mo3 N6 Re3 S8'
_chemical_formula_sum            'C30 H30 Mo3 N6 Re3 S8'
_chemical_formula_weight         1577.50
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3362(8)
_cell_length_b                   10.5758(8)
_cell_length_c                   11.8771(9)
_cell_angle_alpha                114.524(2)
_cell_angle_beta                 91.007(3)
_cell_angle_gamma                109.100(3)
_cell_volume                     992.01(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.302
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5133
_reflns_number_total             5504
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.059
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lap258
_database_code_depnum_ccdc_archive 'CCDC 2310117'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-10-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3458(4)
_cell_length_b                   10.5903(4)
_cell_length_c                   11.8441(5)
_cell_angle_alpha                114.4320(10)
_cell_angle_beta                 90.7490(10)
_cell_angle_gamma                109.1920(10)
_cell_volume                     992.72(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5643
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.394
_shelx_estimated_absorpt_T_min   0.233
_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_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3615
_reflns_number_total             4061
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0195
_refine_ls_restrained_S_all      1.044
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lap737
_database_code_depnum_ccdc_archive 'CCDC 2310116'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Mo3 N6 Re3 S8'
_chemical_formula_sum            'C42 H54 Mo3 N6 Re3 S8'
_chemical_formula_weight         1745.81
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
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'

_cell_length_a                   14.2677(11)
_cell_length_b                   14.2677(11)
_cell_length_c                   24.473(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4981.8(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4657
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.787
_shelx_estimated_absorpt_T_min   0.634
_exptl_absorpt_coefficient_mu    8.366
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0675 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3308
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16324
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.569
_diffrn_reflns_theta_min         2.617
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2378
_reflns_number_total             3483
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         3483
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0245
_refine_ls_restrained_S_all      1.034
_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)+(0.0090P)²+1.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Re1, Mo1}
{Re2, Mo2}
3. Restrained distances
 C17A-C16 = C17-C16 = C24-C23 = C25-C24
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
5. Others
 1*[Sof(Re1)+Sof(Mo1)]+0.5*[Sof(Re2)+Sof(Mo2)]=0.75 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)
 Sof(H16C)=Sof(H16D)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(3)
 Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=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)
6.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C16(H16C,H16D), C24(H24A,H24B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22)
6.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.61171(2) 0.31629(2) 0.37464(2) 0.01611(6) Uani 0.4927(6) 1 d . . P . .
Re2 Re 0.5000 0.2500 0.29994(2) 0.01590(8) Uani 0.5147(12) 2 d S T P . .
Mo1 Mo 0.61171(2) 0.31629(2) 0.37464(2) 0.01611(6) Uani 0.5073(6) 1 d . . P . .
Mo2 Mo 0.5000 0.2500 0.29994(2) 0.01590(8) Uani 0.4853(12) 2 d S T P . .
S1 S 0.33526(6) 0.29304(6) 0.30544(4) 0.01974(19) Uani 1 1 d . . . . .
S2 S 0.54155(6) 0.41547(6) 0.30507(4) 0.0204(2) Uani 1 1 d . . . . .
N1 N 0.74553(19) 0.39756(19) 0.37318(14) 0.0218(6) Uani 1 1 d . . . . .
N2 N 0.5000 0.2500 0.20887(16) 0.0203(8) Uani 1 2 d S T P . .
C11 C 0.7969(3) 0.4057(3) 0.32733(17) 0.0266(9) Uani 1 1 d . . . . .
H11 H 0.7720 0.3812 0.2943 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8839(3) 0.4478(3) 0.32606(18) 0.0305(9) Uani 1 1 d . . . . .
H12 H 0.9177 0.4506 0.2927 0.037 Uiso 1 1 calc R U . . .
C13 C 0.9222(3) 0.4857(3) 0.3729(2) 0.0339(9) Uani 1 1 d . . . . .
C14 C 0.8676(3) 0.4793(3) 0.41996(18) 0.0394(11) Uani 1 1 d . . . . .
H14 H 0.8899 0.5053 0.4532 0.047 Uiso 1 1 calc R U . . .
C15 C 0.7816(3) 0.4358(3) 0.41866(18) 0.0339(10) Uani 1 1 d . . . . .
H15 H 0.7462 0.4326 0.4515 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0175(3) 0.5318(4) 0.3719(2) 0.0529(13) Uani 1 1 d D . . . .
H16A H 1.0552 0.5035 0.3422 0.063 Uiso 0.836(8) 1 calc R U P A 1
H16B H 1.0096 0.5992 0.3634 0.063 Uiso 0.836(8) 1 calc R U P A 1
H16C H 1.0371 0.5454 0.4099 0.063 Uiso 0.164(8) 1 calc R U P A 2
H16D H 1.0635 0.4874 0.3561 0.063 Uiso 0.164(8) 1 calc R U P A 2
C17 C 1.0702(4) 0.5227(5) 0.4245(3) 0.056(2) Uani 0.836(8) 1 d D . P A 1
H17A H 1.0376 0.5577 0.4532 0.084 Uiso 0.836(8) 1 calc R U P A 1
H17B H 1.1336 0.5480 0.4200 0.084 Uiso 0.836(8) 1 calc R U P A 1
H17C H 1.0740 0.4564 0.4349 0.084 Uiso 0.836(8) 1 calc R U P A 1
C17A C 1.020(3) 0.6185(19) 0.3405(15) 0.085(14) Uani 0.164(8) 1 d D U P A 2
H17D H 1.0579 0.6096 0.3076 0.128 Uiso 0.164(8) 1 calc R U P A 2
H17E H 1.0465 0.6687 0.3628 0.128 Uiso 0.164(8) 1 calc R U P A 2
H17F H 0.9556 0.6356 0.3298 0.128 Uiso 0.164(8) 1 calc R U P A 2
C21 C 0.4261(3) 0.2198(3) 0.18008(16) 0.0279(9) Uani 1 1 d . . . . .
H21 H 0.3728 0.1979 0.1995 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4232(3) 0.2189(3) 0.12378(18) 0.0361(10) Uani 1 1 d . . . . .
H22 H 0.3687 0.1969 0.1055 0.043 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.2500 0.0936(2) 0.0405(15) Uani 1 2 d DS T P . .
C24 C 0.5185(9) 0.2573(17) 0.0322(3) 0.047(3) Uani 0.5 1 d D U P B -1
H24A H 0.5419 0.3209 0.0234 0.056 Uiso 0.5 1 calc R U P B -1
H24B H 0.5673 0.2115 0.0216 0.056 Uiso 0.5 1 calc R U P B -1
C25 C 0.4321(8) 0.2389(10) 0.0008(4) 0.073(4) Uani 0.5 1 d D . P B -1
H25A H 0.4454 0.2445 -0.0384 0.110 Uiso 0.5 1 calc R U P B -1
H25B H 0.3839 0.2844 0.0112 0.110 Uiso 0.5 1 calc R U P B -1
H25C H 0.4098 0.1754 0.0088 0.110 Uiso 0.5 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Re1 2.6210(3) 10_666 ?
Re1 Re2 2.6156(3) 10_666 ?
Re1 Re2 2.6033(3) . ?
Re1 Mo1 2.6210(3) 10_666 ?
Re1 Mo1 2.6211(3) 12_656 ?
Re1 Mo2 2.6156(3) 10_666 ?
Re1 S1 2.4208(10) 10_666 ?
Re1 S1 2.4235(9) 3_655 ?
Re1 S2 2.4320(10) 10_666 ?
Re1 S2 2.4298(9) . ?
Re1 N1 2.234(3) . ?
Re2 Re1 2.6156(3) 12_656 ?
Re2 Re1 2.6156(3) 10_666 ?
Re2 Re1 2.6033(3) 3_655 ?
Re2 Mo1 2.6156(3) 12_656 ?
Re2 Mo1 2.6033(3) 3_655 ?
Re2 S1 2.4331(9) 3_655 ?
Re2 S1 2.4331(9) . ?
Re2 S2 2.4374(9) 3_655 ?
Re2 S2 2.4375(9) . ?
Re2 N2 2.229(4) . ?
S1 Re1 2.4208(9) 12_656 ?
S1 Re1 2.4235(9) 3_655 ?
S1 Mo1 2.4208(9) 12_656 ?
S1 Mo1 2.4235(9) 3_655 ?
S2 Re1 2.4321(10) 12_656 ?
S2 Mo1 2.4321(10) 12_656 ?
N1 C11 1.345(5) . ?
N1 C15 1.342(5) . ?
N2 C21 1.339(4) . ?
N2 C21 1.339(4) 3_655 ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(6) . ?
C13 C14 1.394(6) . ?
C13 C16 1.512(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.497(7) . ?
C16 C17A 1.457(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(5) . ?
C23 C22 1.394(5) 3_655 ?
C23 C24 1.530(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.475(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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 Re1 Mo1 89.998(1) 10_666 12_656 ?
Re1 Re1 Mo1 0.000(7) 10_666 10_666 ?
Re2 Re1 Re1 60.085(7) . 10_666 ?
Re2 Re1 Re1 59.621(7) 10_666 10_666 ?
Re2 Re1 Re2 89.491(13) . 10_666 ?
Re2 Re1 Mo1 60.085(7) . 10_666 ?
Re2 Re1 Mo1 59.621(7) 10_666 10_666 ?
Re2 Re1 Mo1 60.085(7) . 12_656 ?
Re2 Re1 Mo1 59.621(7) 10_666 12_656 ?
Re2 Re1 Mo2 89.5 . 10_666 ?
Re2 Re1 Mo2 0.0 10_666 10_666 ?
Mo1 Re1 Mo1 89.998(1) 10_666 12_656 ?
Mo2 Re1 Re1 59.621(7) 10_666 10_666 ?
Mo2 Re1 Mo1 59.621(7) 10_666 10_666 ?
Mo2 Re1 Mo1 59.621(7) 10_666 12_656 ?
S1 Re1 Re1 117.22(2) 10_666 10_666 ?
S1 Re1 Re1 57.20(2) 3_655 10_666 ?
S1 Re1 Re2 117.34(2) 10_666 . ?
S1 Re1 Re2 57.76(2) 3_655 . ?
S1 Re1 Re2 116.78(2) 3_655 10_666 ?
S1 Re1 Re2 57.62(2) 10_666 10_666 ?
S1 Re1 Mo1 57.29(2) 10_666 12_656 ?
S1 Re1 Mo1 117.79(2) 3_655 12_656 ?
S1 Re1 Mo1 117.22(2) 10_666 10_666 ?
S1 Re1 Mo1 57.20(2) 3_655 10_666 ?
S1 Re1 Mo2 57.62(2) 10_666 10_666 ?
S1 Re1 Mo2 116.78(2) 3_655 10_666 ?
S1 Re1 S1 173.56(3) 10_666 3_655 ?
S1 Re1 S2 89.35(3) 3_655 10_666 ?
S1 Re1 S2 89.46(3) 10_666 . ?
S1 Re1 S2 89.71(3) 10_666 10_666 ?
S1 Re1 S2 90.79(3) 3_655 . ?
S2 Re1 Re1 57.34(2) 10_666 10_666 ?
S2 Re1 Re1 117.85(2) . 10_666 ?
S2 Re1 Re2 57.61(2) 10_666 10_666 ?
S2 Re1 Re2 117.39(2) 10_666 . ?
S2 Re1 Re2 117.00(2) . 10_666 ?
S2 Re1 Re2 57.81(2) . . ?
S2 Re1 Mo1 117.21(2) 10_666 12_656 ?
S2 Re1 Mo1 57.42(2) . 12_656 ?
S2 Re1 Mo1 117.85(2) . 10_666 ?
S2 Re1 Mo1 57.34(2) 10_666 10_666 ?
S2 Re1 Mo2 117.00(2) . 10_666 ?
S2 Re1 Mo2 57.61(2) 10_666 10_666 ?
S2 Re1 S2 173.75(3) . 10_666 ?
N1 Re1 Re1 135.59(7) . 10_666 ?
N1 Re1 Re2 136.04(9) . 10_666 ?
N1 Re1 Re2 134.47(9) . . ?
N1 Re1 Mo1 135.59(7) . 10_666 ?
N1 Re1 Mo1 134.41(7) . 12_656 ?
N1 Re1 Mo2 136.04(9) . 10_666 ?
N1 Re1 S1 93.22(8) . 10_666 ?
N1 Re1 S1 93.21(8) . 3_655 ?
N1 Re1 S2 94.03(8) . 10_666 ?
N1 Re1 S2 92.21(8) . . ?
Re1 Re2 Re1 60.294(8) 3_655 10_666 ?
Re1 Re2 Re1 60.294(8) 3_655 12_656 ?
Re1 Re2 Re1 90.780(15) 3_655 . ?
Re1 Re2 Re1 60.294(8) . 12_656 ?
Re1 Re2 Re1 90.237(15) 12_656 10_666 ?
Re1 Re2 Re1 60.293(7) . 10_666 ?
Re1 Re2 Mo1 60.294(8) 3_655 12_656 ?
Re1 Re2 Mo1 60.3 . 12_656 ?
Re1 Re2 Mo1 0.000(10) 12_656 12_656 ?
Mo1 Re2 Re1 0.0 3_655 3_655 ?
Mo1 Re2 Re1 90.8 3_655 . ?
Mo1 Re2 Re1 60.3 3_655 10_666 ?
Mo1 Re2 Re1 60.3 3_655 12_656 ?
Mo1 Re2 Re1 90.2 12_656 10_666 ?
Mo1 Re2 Mo1 60.294(8) 3_655 12_656 ?
S1 Re2 Re1 117.44(2) . . ?
S1 Re2 Re1 57.17(2) . 12_656 ?
S1 Re2 Re1 117.65(2) . 10_666 ?
S1 Re2 Re1 117.64(2) 3_655 12_656 ?
S1 Re2 Re1 57.17(2) 3_655 10_666 ?
S1 Re2 Re1 57.41(2) 3_655 . ?
S1 Re2 Re1 57.41(2) . 3_655 ?
S1 Re2 Re1 117.44(2) 3_655 3_655 ?
S1 Re2 Mo1 57.17(2) . 12_656 ?
S1 Re2 Mo1 117.44(2) 3_655 3_655 ?
S1 Re2 Mo1 57.41(2) . 3_655 ?
S1 Re2 Mo1 117.64(2) 3_655 12_656 ?
S1 Re2 S1 173.65(5) . 3_655 ?
S1 Re2 S2 90.38(3) . 3_655 ?
S1 Re2 S2 89.29(3) . . ?
S1 Re2 S2 89.29(3) 3_655 3_655 ?
S1 Re2 S2 90.38(3) 3_655 . ?
S2 Re2 Re1 57.41(2) 3_655 10_666 ?
S2 Re2 Re1 117.69(2) 3_655 . ?
S2 Re2 Re1 117.77(2) . 10_666 ?
S2 Re2 Re1 117.69(2) . 3_655 ?
S2 Re2 Re1 57.52(2) . . ?
S2 Re2 Re1 57.52(2) 3_655 3_655 ?
S2 Re2 Re1 57.41(2) . 12_656 ?
S2 Re2 Re1 117.77(2) 3_655 12_656 ?
S2 Re2 Mo1 117.77(2) 3_655 12_656 ?
S2 Re2 Mo1 57.41(2) . 12_656 ?
S2 Re2 Mo1 117.69(2) . 3_655 ?
S2 Re2 Mo1 57.52(2) 3_655 3_655 ?
S2 Re2 S2 174.10(5) 3_655 . ?
N2 Re2 Re1 134.882(7) . 10_666 ?
N2 Re2 Re1 134.882(7) . 12_656 ?
N2 Re2 Re1 134.610(8) . 3_655 ?
N2 Re2 Re1 134.610(7) . . ?
N2 Re2 Mo1 134.882(7) . 12_656 ?
N2 Re2 Mo1 134.610(8) . 3_655 ?
N2 Re2 S1 93.17(2) . . ?
N2 Re2 S1 93.18(2) . 3_655 ?
N2 Re2 S2 92.95(2) . 3_655 ?
N2 Re2 S2 92.95(2) . . ?
Re1 S1 Re1 65.51(2) 12_656 3_655 ?
Re1 S1 Re2 64.83(2) 3_655 . ?
Re1 S1 Re2 65.21(2) 12_656 . ?
Re1 S1 Mo1 65.51(2) 12_656 3_655 ?
Mo1 S1 Re1 0.0 3_655 3_655 ?
Mo1 S1 Re1 0.0 12_656 12_656 ?
Mo1 S1 Re1 65.5 12_656 3_655 ?
Mo1 S1 Re2 65.21(2) 12_656 . ?
Mo1 S1 Re2 64.83(2) 3_655 . ?
Mo1 S1 Mo1 65.51(2) 12_656 3_655 ?
Re1 S2 Re1 65.25(2) . 12_656 ?
Re1 S2 Re2 64.98(2) 12_656 . ?
Re1 S2 Re2 64.67(2) . . ?
Re1 S2 Mo1 65.2 . 12_656 ?
Mo1 S2 Re1 0.0 12_656 12_656 ?
Mo1 S2 Re2 64.98(2) 12_656 . ?
C11 N1 Re1 121.6(3) . . ?
C15 N1 Re1 121.7(3) . . ?
C15 N1 C11 116.6(3) . . ?
C21 N2 Re2 121.8(2) . . ?
C21 N2 Re2 121.8(2) 3_655 . ?
C21 N2 C21 116.5(5) . 3_655 ?
N1 C11 H11 118.4 . . ?
N1 C11 C12 123.1(4) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 116.1(4) . . ?
C12 C13 C16 120.9(4) . . ?
C14 C13 C16 123.0(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 123.0(4) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C13 C16 H16A 108.8 . . ?
C13 C16 H16B 108.8 . . ?
C13 C16 H16C 108.9 . . ?
C13 C16 H16D 108.9 . . ?
H16A C16 H16B 107.7 . . ?
H16C C16 H16D 107.7 . . ?
C17 C16 C13 113.6(4) . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C17A C16 C13 113.3(15) . . ?
C17A C16 H16C 108.9 . . ?
C17A C16 H16D 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 . . ?
C16 C17A H17D 109.5 . . ?
C16 C17A H17E 109.5 . . ?
C16 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N2 C21 H21 118.2 . . ?
N2 C21 C22 123.6(4) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C22 116.0(5) 3_655 . ?
C22 C23 C24 111.3(5) 3_655 . ?
C22 C23 C24 132.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 C23 110.8(7) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
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_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 N1 C11 C12 -173.8(3) . . . . ?
Re1 N1 C15 C14 174.4(3) . . . . ?
Re2 N2 C21 C22 179.9(3) . . . . ?
N1 C11 C12 C13 -1.1(6) . . . . ?
N2 C21 C22 C23 0.3(5) . . . . ?
C11 N1 C15 C14 -1.6(6) . . . . ?
C11 C12 C13 C14 -0.6(6) . . . . ?
C11 C12 C13 C16 179.9(4) . . . . ?
C12 C13 C14 C15 1.2(6) . . . . ?
C12 C13 C16 C17 -148.9(5) . . . . ?
C12 C13 C16 C17A 68(2) . . . . ?
C13 C14 C15 N1 -0.1(7) . . . . ?
C14 C13 C16 C17 31.6(7) . . . . ?
C14 C13 C16 C17A -111.9(19) . . . . ?
C15 N1 C11 C12 2.2(6) . . . . ?
C16 C13 C14 C15 -179.3(4) . . . . ?
C21 N2 C21 C22 -0.1(3) 3_655 . . . ?
C21 C22 C23 C22 -0.1(3) . . . 3_655 ?
C21 C22 C23 C24 179.8(13) . . . . ?
C22 C23 C24 C25 9(2) . . . . ?
C22 C23 C24 C25 -170.9(12) 3_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_gy1144
_database_code_depnum_ccdc_archive 'CCDC 2310118'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H78 Mo2.7 N6 Re3.3 S8'
_chemical_formula_sum            'C54 H78 Mo2.70 N6 Re3.30 S8'
_chemical_formula_weight         1941.20
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   26.7541(6)
_cell_length_b                   26.7541(6)
_cell_length_c                   9.3946(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6724.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.64
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.652
_shelx_estimated_absorpt_T_min   0.286
_exptl_absorpt_coefficient_mu    6.690
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1007 before and 0.0611 after correction. The Ratio of minimum to maximum transmission is 0.6623. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3732
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            54716
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         0.761
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5616
_reflns_number_total             6401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     127
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.154
_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)+(0.0125P)²+29.8941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0691
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7967(6)
 0.2033(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{Re1, Mo1}
{Re2, Mo2}
{Re3, Mo3}
4. Restrained distances
 C26-C272 \\sim C26-C281 \\sim C26-C282 \\sim C26-C291 \\sim C26-C292 \\sim
C26-C271
 with sigma of 0.02
 C36-C381 \\sim C36-C372 \\sim C371-C36 \\sim C392-C36 \\sim C391-C36 \\sim
C382-C36
 with sigma of 0.02
5. Rigid bond restraints
 C26, C272, C282, C292
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C271, C281, C291
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, C371, C381, C391
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C36, C372, C382, C392
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
6. Uiso/Uaniso restraints and constraints
C26 \\sim C272 \\sim C282 \\sim C292: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C26 \\sim C271 \\sim C281 \\sim C291: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C36 \\sim C371 \\sim C381 \\sim C391: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C36 \\sim C372 \\sim C382 \\sim C392: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(Re3) = Uanis(Mo3)
7. Others
 1*[Sof(Re1)+Sof(Mo1)]+1*[Sof(Re2)+Sof(Mo2)]+1*[Sof(Re3)+Sof(Mo3)]=1.65 with
 esd of 0.0001
 Sof(C272)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C282)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C292)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(1)
 Sof(C271)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C281)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C291)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C372)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C382)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C392)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(2)
 Sof(C371)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C381)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C391)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(2)
 Sof(Mo1)=1-FVAR(3)
 Sof(Re1)=FVAR(3)
 Sof(Mo2)=1-FVAR(4)
 Sof(Re2)=FVAR(4)
 Sof(Mo3)=1-FVAR(5)
 Sof(Re3)=FVAR(5)
8.a Me refined with riding coordinates:
 C271(H27A,H27B,H27C), C281(H28A,H28B,H28C), C291(H29A,H29B,H29C), C272(H27D,
 H27E,H27F), C282(H28D,H28E,H28F), C292(H29D,H29E,H29F)
8.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22), C24(H24),
 C25(H25), C31(H31), C32(H32), C34(H34), C35(H35)
8.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C371(H37A,H37B,
 H37C), C381(H38A,H38B,H38C), C391(H39A,H39B,H39C), C372(H37D,H37E,H37F),
 C382(H38D,H38E,H38F), C392(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.55155(2) 0.50244(2) 0.13057(4) 0.02398(13) Uani 0.6013(17) 1 d . . P A
1
Re2 Re 0.52873(2) 0.44437(2) -0.08353(4) 0.02491(13) Uani 0.5345(17) 1 d . . P
A 1
Re3 Re 0.46435(2) 0.45897(2) 0.12072(4) 0.02452(14) Uani 0.5142(17) 1 d . . P A
1
Mo1 Mo 0.55155(2) 0.50244(2) 0.13057(4) 0.02398(13) Uani 0.3987(17) 1 d . . P A
2
Mo2 Mo 0.52873(2) 0.44437(2) -0.08353(4) 0.02491(13) Uani 0.4655(17) 1 d . . P
A 2
Mo3 Mo 0.46435(2) 0.45897(2) 0.12072(4) 0.02452(14) Uani 0.4858(17) 1 d . . P A
2
S1 S 0.54174(8) 0.41266(7) 0.1572(2) 0.0341(5) Uani 1 1 d . . . . .
S2 S 0.51191(7) 0.48388(7) -0.31031(19) 0.0303(4) Uani 1 1 d . . . . .
S3 S 0.39209(7) 0.51131(8) 0.0683(2) 0.0329(5) Uani 1 1 d . . . . .
S4 S 0.44544(8) 0.40839(7) -0.0884(2) 0.0325(5) Uani 1 1 d . . . . .
N1 N 0.6138(3) 0.5063(3) 0.2895(7) 0.0372(17) Uani 1 1 d . . . . .
N2 N 0.5640(3) 0.3773(2) -0.1867(7) 0.0371(17) Uani 1 1 d . . . . .
N3 N 0.4229(2) 0.4078(2) 0.2701(7) 0.0340(16) Uani 1 1 d . . . . .
C11 C 0.6093(3) 0.4850(3) 0.4195(9) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.5793 0.4695 0.4429 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6472(3) 0.4854(3) 0.5189(9) 0.046(2) Uani 1 1 d . . . . .
H12 H 0.6418 0.4716 0.6085 0.055 Uiso 1 1 calc R U . . .
C13 C 0.6932(3) 0.5061(4) 0.4861(9) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.6969(3) 0.5274(4) 0.3538(10) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.7266 0.5428 0.3270 0.069 Uiso 1 1 calc R U . . .
C15 C 0.6574(3) 0.5263(4) 0.2596(9) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.6619 0.5404 0.1701 0.058 Uiso 1 1 calc R U . . .
C16 C 0.7363(3) 0.5059(5) 0.5930(10) 0.059(3) Uani 1 1 d . . . . .
C17 C 0.7237(4) 0.5368(6) 0.7194(13) 0.119(6) Uani 1 1 d . . . . .
H17A H 0.7493 0.5331 0.7901 0.178 Uiso 1 1 calc R U . . .
H17B H 0.6922 0.5260 0.7579 0.178 Uiso 1 1 calc R U . . .
H17C H 0.7214 0.5713 0.6918 0.178 Uiso 1 1 calc R U . . .
C18 C 0.7843(4) 0.5211(5) 0.5273(14) 0.101(5) Uani 1 1 d . . . . .
H18A H 0.8110 0.5160 0.5939 0.151 Uiso 1 1 calc R U . . .
H18B H 0.7828 0.5558 0.5018 0.151 Uiso 1 1 calc R U . . .
H18C H 0.7901 0.5014 0.4435 0.151 Uiso 1 1 calc R U . . .
C19 C 0.7440(6) 0.4523(6) 0.6450(18) 0.144(7) Uani 1 1 d . . . . .
H19A H 0.7774 0.4485 0.6805 0.215 Uiso 1 1 calc R U . . .
H19B H 0.7388 0.4295 0.5674 0.215 Uiso 1 1 calc R U . . .
H19C H 0.7206 0.4451 0.7197 0.215 Uiso 1 1 calc R U . . .
C21 C 0.5991(4) 0.3518(4) -0.1245(12) 0.066(3) Uani 1 1 d . . . . .
H21 H 0.6101 0.3622 -0.0354 0.080 Uiso 1 1 calc R U . . .
C22 C 0.6208(4) 0.3098(4) -0.1852(14) 0.079(4) Uani 1 1 d . . . . .
H22 H 0.6460 0.2933 -0.1355 0.095 Uiso 1 1 calc R U . . .
C23 C 0.6069(4) 0.2920(4) -0.3128(13) 0.064(3) Uani 1 1 d . . . . .
C24 C 0.5691(5) 0.3184(5) -0.3768(14) 0.099(5) Uani 1 1 d . . . . .
H24 H 0.5568 0.3079 -0.4645 0.118 Uiso 1 1 calc R U . . .
C25 C 0.5489(5) 0.3607(4) -0.3124(12) 0.078(4) Uani 1 1 d . . . . .
H25 H 0.5238 0.3780 -0.3597 0.094 Uiso 1 1 calc R U . . .
C26 C 0.6298(5) 0.2441(5) -0.3809(15) 0.096(4) Uani 1 1 d D U . . .
C31 C 0.3882(4) 0.3766(4) 0.2241(9) 0.051(3) Uani 1 1 d . . . . .
H31 H 0.3785 0.3784 0.1292 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3656(4) 0.3415(4) 0.3106(10) 0.053(3) Uani 1 1 d . . . . .
H32 H 0.3422 0.3195 0.2726 0.064 Uiso 1 1 calc R U . . .
C33 C 0.3778(3) 0.3388(3) 0.4532(10) 0.043(2) Uani 1 1 d . . . . .
C34 C 0.4124(4) 0.3723(3) 0.5011(10) 0.052(3) Uani 1 1 d . . . . .
H34 H 0.4213 0.3727 0.5968 0.062 Uiso 1 1 calc R U . . .
C35 C 0.4344(4) 0.4056(3) 0.4078(9) 0.048(2) Uani 1 1 d . . . . .
H35 H 0.4585 0.4276 0.4429 0.057 Uiso 1 1 calc R U . . .
C36 C 0.3540(4) 0.2999(4) 0.5512(11) 0.062(3) Uani 1 1 d D U . . .
C271 C 0.5861(10) 0.2096(14) -0.415(6) 0.137(17) Uani 0.45(3) 1 d D U P B 1
H27A H 0.5627 0.2267 -0.4746 0.205 Uiso 0.45(3) 1 calc R U P B 1
H27B H 0.5982 0.1804 -0.4631 0.205 Uiso 0.45(3) 1 calc R U P B 1
H27C H 0.5699 0.1998 -0.3279 0.205 Uiso 0.45(3) 1 calc R U P B 1
C281 C 0.6694(15) 0.2209(16) -0.286(4) 0.130(16) Uani 0.45(3) 1 d D U P B 1
H28A H 0.6956 0.2448 -0.2699 0.195 Uiso 0.45(3) 1 calc R U P B 1
H28B H 0.6548 0.2114 -0.1973 0.195 Uiso 0.45(3) 1 calc R U P B 1
H28C H 0.6831 0.1919 -0.3324 0.195 Uiso 0.45(3) 1 calc R U P B 1
C291 C 0.6544(19) 0.2618(14) -0.519(4) 0.138(15) Uani 0.45(3) 1 d D U P B 1
H29A H 0.6296 0.2766 -0.5801 0.207 Uiso 0.45(3) 1 calc R U P B 1
H29B H 0.6797 0.2861 -0.4979 0.207 Uiso 0.45(3) 1 calc R U P B 1
H29C H 0.6694 0.2338 -0.5671 0.207 Uiso 0.45(3) 1 calc R U P B 1
C371 C 0.2979(6) 0.3051(12) 0.545(3) 0.126(11) Uani 0.60(2) 1 d D U P C 1
H37A H 0.2892 0.3398 0.5388 0.190 Uiso 0.60(2) 1 calc R U P C 1
H37B H 0.2834 0.2910 0.6296 0.190 Uiso 0.60(2) 1 calc R U P C 1
H37C H 0.2853 0.2878 0.4631 0.190 Uiso 0.60(2) 1 calc R U P C 1
C381 C 0.3635(12) 0.3128(10) 0.7066(16) 0.104(10) Uani 0.60(2) 1 d D U P C 1
H38A H 0.3987 0.3111 0.7258 0.157 Uiso 0.60(2) 1 calc R U P C 1
H38B H 0.3462 0.2894 0.7663 0.157 Uiso 0.60(2) 1 calc R U P C 1
H38C H 0.3515 0.3459 0.7256 0.157 Uiso 0.60(2) 1 calc R U P C 1
C391 C 0.3709(16) 0.2483(7) 0.513(4) 0.160(16) Uani 0.60(2) 1 d D U P C 1
H39A H 0.3479 0.2243 0.5515 0.239 Uiso 0.60(2) 1 calc R U P C 1
H39B H 0.4036 0.2425 0.5518 0.239 Uiso 0.60(2) 1 calc R U P C 1
H39C H 0.3720 0.2450 0.4113 0.239 Uiso 0.60(2) 1 calc R U P C 1
C272 C 0.6183(17) 0.1997(9) -0.282(4) 0.145(15) Uani 0.55(3) 1 d D U P B 2
H27D H 0.6315 0.2064 -0.1888 0.217 Uiso 0.55(3) 1 calc R U P B 2
H27E H 0.5828 0.1950 -0.2757 0.217 Uiso 0.55(3) 1 calc R U P B 2
H27F H 0.6335 0.1700 -0.3193 0.217 Uiso 0.55(3) 1 calc R U P B 2
C282 C 0.6865(7) 0.2512(14) -0.387(5) 0.149(15) Uani 0.55(3) 1 d D U P B 2
H28D H 0.6991 0.2568 -0.2923 0.224 Uiso 0.55(3) 1 calc R U P B 2
H28E H 0.7018 0.2219 -0.4261 0.224 Uiso 0.55(3) 1 calc R U P B 2
H28F H 0.6943 0.2796 -0.4454 0.224 Uiso 0.55(3) 1 calc R U P B 2
C292 C 0.6097(18) 0.2353(15) -0.530(3) 0.160(18) Uani 0.55(3) 1 d D U P B 2
H29D H 0.5741 0.2309 -0.5255 0.240 Uiso 0.55(3) 1 calc R U P B 2
H29E H 0.6173 0.2636 -0.5885 0.240 Uiso 0.55(3) 1 calc R U P B 2
H29F H 0.6248 0.2059 -0.5692 0.240 Uiso 0.55(3) 1 calc R U P B 2
C372 C 0.3239(16) 0.3254(14) 0.662(4) 0.106(12) Uani 0.40(2) 1 d D U P C 2
H37D H 0.3130 0.3014 0.7316 0.158 Uiso 0.40(2) 1 calc R U P C 2
H37E H 0.2953 0.3409 0.6190 0.158 Uiso 0.40(2) 1 calc R U P C 2
H37F H 0.3439 0.3505 0.7081 0.158 Uiso 0.40(2) 1 calc R U P C 2
C382 C 0.3977(9) 0.2711(13) 0.613(4) 0.088(9) Uani 0.40(2) 1 d D U P C 2
H38D H 0.4166 0.2562 0.5376 0.132 Uiso 0.40(2) 1 calc R U P C 2
H38E H 0.3854 0.2454 0.6753 0.132 Uiso 0.40(2) 1 calc R U P C 2
H38F H 0.4187 0.2935 0.6661 0.132 Uiso 0.40(2) 1 calc R U P C 2
C392 C 0.3271(15) 0.2592(11) 0.468(3) 0.086(10) Uani 0.40(2) 1 d D U P C 2
H39D H 0.2972 0.2727 0.4269 0.129 Uiso 0.40(2) 1 calc R U P C 2
H39E H 0.3184 0.2324 0.5317 0.129 Uiso 0.40(2) 1 calc R U P C 2
H39F H 0.3485 0.2468 0.3946 0.129 Uiso 0.40(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.6143(5) 5_665 ?
Re1 Re2 2.6137(5) . ?
Re1 Re3 2.6083(5) . ?
Re1 Re3 2.6115(5) 5_665 ?
Re1 S1 2.429(2) . ?
Re1 S2 2.4224(19) 5_665 ?
Re1 S3 2.429(2) 5_665 ?
Re1 S4 2.420(2) 5_665 ?
Re1 N1 2.240(7) . ?
Re2 Re1 2.6143(6) 5_665 ?
Re2 Re3 2.6081(5) . ?
Re2 Re3 2.6161(6) 5_665 ?
Re2 S1 2.4405(19) . ?
Re2 S2 2.4205(18) . ?
Re2 S3 2.432(2) 5_665 ?
Re2 S4 2.428(2) . ?
Re2 N2 2.246(6) . ?
Re3 Re1 2.6116(5) 5_665 ?
Re3 Re2 2.6161(6) 5_665 ?
Re3 S1 2.437(2) . ?
Re3 S2 2.4319(19) 5_665 ?
Re3 S3 2.437(2) . ?
Re3 S4 2.439(2) . ?
Re3 N3 2.252(6) . ?
Mo1 Mo2 2.6137(5) . ?
Mo1 Mo2 2.6143(5) 5_665 ?
Mo1 Mo3 2.6115(5) 5_665 ?
Mo1 Mo3 2.6083(5) . ?
Mo1 S1 2.429(2) . ?
Mo1 S2 2.4224(19) 5_665 ?
Mo1 S3 2.429(2) 5_665 ?
Mo1 S4 2.420(2) 5_665 ?
Mo1 N1 2.240(7) . ?
Mo2 Mo1 2.6143(6) 5_665 ?
Mo2 Mo3 2.6081(5) . ?
Mo2 Mo3 2.6161(6) 5_665 ?
Mo2 S1 2.4405(19) . ?
Mo2 S2 2.4205(18) . ?
Mo2 S3 2.432(2) 5_665 ?
Mo2 S4 2.428(2) . ?
Mo2 N2 2.246(6) . ?
Mo3 Mo1 2.6116(5) 5_665 ?
Mo3 Mo2 2.6161(6) 5_665 ?
Mo3 S1 2.437(2) . ?
Mo3 S2 2.4319(19) 5_665 ?
Mo3 S3 2.437(2) . ?
Mo3 S4 2.439(2) . ?
Mo3 N3 2.252(6) . ?
S2 Re1 2.4224(19) 5_665 ?
S2 Re3 2.4319(19) 5_665 ?
S2 Mo1 2.4224(19) 5_665 ?
S2 Mo3 2.4319(19) 5_665 ?
S3 Re1 2.429(2) 5_665 ?
S3 Re2 2.432(2) 5_665 ?
S3 Mo1 2.429(2) 5_665 ?
S3 Mo2 2.432(2) 5_665 ?
S4 Re1 2.420(2) 5_665 ?
S4 Mo1 2.420(2) 5_665 ?
N1 C11 1.353(10) . ?
N1 C15 1.314(10) . ?
N2 C21 1.299(11) . ?
N2 C25 1.325(11) . ?
N3 C31 1.322(10) . ?
N3 C35 1.332(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(11) . ?
C13 C14 1.371(13) . ?
C13 C16 1.529(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.485(15) . ?
C16 C18 1.481(14) . ?
C16 C19 1.531(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.389(13) . ?
C22 H22 0.9300 . ?
C22 C23 1.343(15) . ?
C23 C24 1.372(16) . ?
C23 C26 1.558(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(15) . ?
C25 H25 0.9300 . ?
C26 C271 1.522(16) . ?
C26 C281 1.516(16) . ?
C26 C291 1.534(17) . ?
C26 C272 1.539(16) . ?
C26 C282 1.531(16) . ?
C26 C292 1.516(16) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(13) . ?
C33 C34 1.366(12) . ?
C33 C36 1.528(12) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(11) . ?
C35 H35 0.9300 . ?
C36 C371 1.510(15) . ?
C36 C381 1.521(14) . ?
C36 C391 1.494(14) . ?
C36 C372 1.486(16) . ?
C36 C382 1.515(16) . ?
C36 C392 1.519(16) . ?
C271 H27A 0.9600 . ?
C271 H27B 0.9600 . ?
C271 H27C 0.9600 . ?
C281 H28A 0.9600 . ?
C281 H28B 0.9600 . ?
C281 H28C 0.9600 . ?
C291 H29A 0.9600 . ?
C291 H29B 0.9600 . ?
C291 H29C 0.9600 . ?
C371 H37A 0.9600 . ?
C371 H37B 0.9600 . ?
C371 H37C 0.9600 . ?
C381 H38A 0.9600 . ?
C381 H38B 0.9600 . ?
C381 H38C 0.9600 . ?
C391 H39A 0.9600 . ?
C391 H39B 0.9600 . ?
C391 H39C 0.9600 . ?
C272 H27D 0.9600 . ?
C272 H27E 0.9600 . ?
C272 H27F 0.9600 . ?
C282 H28D 0.9600 . ?
C282 H28E 0.9600 . ?
C282 H28F 0.9600 . ?
C292 H29D 0.9600 . ?
C292 H29E 0.9600 . ?
C292 H29F 0.9600 . ?
C372 H37D 0.9600 . ?
C372 H37E 0.9600 . ?
C372 H37F 0.9600 . ?
C382 H38D 0.9600 . ?
C382 H38E 0.9600 . ?
C382 H38F 0.9600 . ?
C392 H39D 0.9600 . ?
C392 H39E 0.9600 . ?
C392 H39F 0.9600 . ?

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 90.093(17) . 5_665 ?
Re3 Re1 Re2 60.121(15) . 5_665 ?
Re3 Re1 Re2 59.878(15) 5_665 5_665 ?
Re3 Re1 Re2 60.087(14) 5_665 . ?
Re3 Re1 Re2 59.925(15) . . ?
Re3 Re1 Re3 89.916(16) . 5_665 ?
S1 Re1 Re2 117.84(6) . 5_665 ?
S1 Re1 Re2 57.75(5) . . ?
S1 Re1 Re3 117.81(5) . 5_665 ?
S1 Re1 Re3 57.74(5) . . ?
S2 Re1 Re2 117.56(5) 5_665 . ?
S2 Re1 Re2 57.30(5) 5_665 5_665 ?
S2 Re1 Re3 117.15(5) 5_665 5_665 ?
S2 Re1 Re3 57.68(5) 5_665 . ?
S2 Re1 S1 90.11(7) 5_665 . ?
S2 Re1 S3 173.82(7) 5_665 5_665 ?
S3 Re1 Re2 57.52(5) 5_665 . ?
S3 Re1 Re2 117.55(5) 5_665 5_665 ?
S3 Re1 Re3 117.42(5) 5_665 . ?
S3 Re1 Re3 57.70(5) 5_665 5_665 ?
S3 Re1 S1 89.80(7) 5_665 . ?
S4 Re1 Re2 117.90(5) 5_665 . ?
S4 Re1 Re2 57.51(5) 5_665 5_665 ?
S4 Re1 Re3 117.61(5) 5_665 . ?
S4 Re1 Re3 57.84(5) 5_665 5_665 ?
S4 Re1 S1 174.48(7) 5_665 . ?
S4 Re1 S2 89.32(7) 5_665 5_665 ?
S4 Re1 S3 90.17(7) 5_665 5_665 ?
N1 Re1 Re2 134.31(18) . 5_665 ?
N1 Re1 Re2 135.59(18) . . ?
N1 Re1 Re3 135.21(17) . . ?
N1 Re1 Re3 134.87(17) . 5_665 ?
N1 Re1 S1 93.30(18) . . ?
N1 Re1 S2 92.84(18) . 5_665 ?
N1 Re1 S3 93.33(18) . 5_665 ?
N1 Re1 S4 92.21(18) . 5_665 ?
Re1 Re2 Re1 89.906(17) . 5_665 ?
Re1 Re2 Re3 59.828(15) 5_665 5_665 ?
Re1 Re2 Re3 59.915(14) . 5_665 ?
Re3 Re2 Re1 60.009(14) . 5_665 ?
Re3 Re2 Re1 59.934(14) . . ?
Re3 Re2 Re3 89.822(17) . 5_665 ?
S1 Re2 Re1 57.32(5) . . ?
S1 Re2 Re1 117.58(5) . 5_665 ?
S1 Re2 Re3 117.21(5) . 5_665 ?
S1 Re2 Re3 57.61(5) . . ?
S2 Re2 Re1 57.36(5) . 5_665 ?
S2 Re2 Re1 117.47(5) . . ?
S2 Re2 Re3 57.59(5) . 5_665 ?
S2 Re2 Re3 117.34(5) . . ?
S2 Re2 S1 173.72(7) . . ?
S2 Re2 S3 90.05(7) . 5_665 ?
S2 Re2 S4 89.18(7) . . ?
S3 Re2 Re1 117.40(5) 5_665 5_665 ?
S3 Re2 Re1 57.42(5) 5_665 . ?
S3 Re2 Re3 117.33(5) 5_665 . ?
S3 Re2 Re3 57.61(5) 5_665 5_665 ?
S3 Re2 S1 89.47(7) 5_665 . ?
S4 Re2 Re1 117.68(5) . . ?
S4 Re2 Re1 57.21(5) . 5_665 ?
S4 Re2 Re3 57.80(5) . . ?
S4 Re2 Re3 117.02(5) . 5_665 ?
S4 Re2 S1 90.61(7) . . ?
S4 Re2 S3 173.70(7) . 5_665 ?
N2 Re2 Re1 134.97(17) . 5_665 ?
N2 Re2 Re1 135.11(17) . . ?
N2 Re2 Re3 134.59(18) . 5_665 ?
N2 Re2 Re3 135.59(18) . . ?
N2 Re2 S1 93.58(18) . . ?
N2 Re2 S2 92.70(18) . . ?
N2 Re2 S3 92.80(19) . 5_665 ?
N2 Re2 S4 93.48(19) . . ?
Re1 Re3 Re1 90.086(16) . 5_665 ?
Re1 Re3 Re2 59.997(14) 5_665 5_665 ?
Re1 Re3 Re2 60.054(15) . 5_665 ?
Re2 Re3 Re1 60.141(15) . . ?
Re2 Re3 Re1 60.115(14) . 5_665 ?
Re2 Re3 Re2 90.180(17) . 5_665 ?
S1 Re3 Re1 57.44(5) . . ?
S1 Re3 Re1 117.81(5) . 5_665 ?
S1 Re3 Re2 57.74(5) . . ?
S1 Re3 Re2 117.47(5) . 5_665 ?
S1 Re3 S4 90.43(7) . . ?
S2 Re3 Re1 57.32(5) 5_665 . ?
S2 Re3 Re1 117.13(5) 5_665 5_665 ?
S2 Re3 Re2 57.17(5) 5_665 5_665 ?
S2 Re3 Re2 117.42(5) 5_665 . ?
S2 Re3 S1 89.70(7) 5_665 . ?
S2 Re3 S3 89.65(7) 5_665 . ?
S2 Re3 S4 173.28(7) 5_665 . ?
S3 Re3 Re1 57.39(5) . 5_665 ?
S3 Re3 Re1 117.42(5) . . ?
S3 Re3 Re2 57.40(5) . 5_665 ?
S3 Re3 Re2 117.47(5) . . ?
S3 Re3 S1 173.90(7) . . ?
S3 Re3 S4 89.51(7) . . ?
S4 Re3 Re1 117.48(5) . . ?
S4 Re3 Re1 57.13(5) . 5_665 ?
S4 Re3 Re2 117.10(5) . 5_665 ?
S4 Re3 Re2 57.39(5) . . ?
N3 Re3 Re1 133.57(17) . . ?
N3 Re3 Re1 136.33(17) . 5_665 ?
N3 Re3 Re2 135.93(17) . 5_665 ?
N3 Re3 Re2 133.86(17) . . ?
N3 Re3 S1 91.26(18) . . ?
N3 Re3 S2 93.10(17) . 5_665 ?
N3 Re3 S3 94.82(18) . . ?
N3 Re3 S4 93.61(17) . . ?
Mo2 Mo1 Mo2 90.093(17) . 5_665 ?
Mo3 Mo1 Mo2 59.925(15) . . ?
Mo3 Mo1 Mo2 60.121(15) . 5_665 ?
Mo3 Mo1 Mo2 60.087(14) 5_665 . ?
Mo3 Mo1 Mo2 59.878(15) 5_665 5_665 ?
Mo3 Mo1 Mo3 89.916(16) . 5_665 ?
S1 Mo1 Mo2 117.84(6) . 5_665 ?
S1 Mo1 Mo2 57.75(5) . . ?
S1 Mo1 Mo3 57.74(5) . . ?
S1 Mo1 Mo3 117.81(5) . 5_665 ?
S2 Mo1 Mo2 117.56(5) 5_665 . ?
S2 Mo1 Mo2 57.30(5) 5_665 5_665 ?
S2 Mo1 Mo3 57.68(5) 5_665 . ?
S2 Mo1 Mo3 117.15(5) 5_665 5_665 ?
S2 Mo1 S1 90.11(7) 5_665 . ?
S2 Mo1 S3 173.82(7) 5_665 5_665 ?
S3 Mo1 Mo2 117.55(5) 5_665 5_665 ?
S3 Mo1 Mo2 57.52(5) 5_665 . ?
S3 Mo1 Mo3 117.42(5) 5_665 . ?
S3 Mo1 Mo3 57.70(5) 5_665 5_665 ?
S3 Mo1 S1 89.80(7) 5_665 . ?
S4 Mo1 Mo2 57.51(5) 5_665 5_665 ?
S4 Mo1 Mo2 117.90(5) 5_665 . ?
S4 Mo1 Mo3 117.61(5) 5_665 . ?
S4 Mo1 Mo3 57.84(5) 5_665 5_665 ?
S4 Mo1 S1 174.48(7) 5_665 . ?
S4 Mo1 S2 89.32(7) 5_665 5_665 ?
S4 Mo1 S3 90.17(7) 5_665 5_665 ?
N1 Mo1 Mo2 134.31(18) . 5_665 ?
N1 Mo1 Mo2 135.59(18) . . ?
N1 Mo1 Mo3 135.21(17) . . ?
N1 Mo1 Mo3 134.87(17) . 5_665 ?
N1 Mo1 S1 93.30(18) . . ?
N1 Mo1 S2 92.84(18) . 5_665 ?
N1 Mo1 S3 93.33(18) . 5_665 ?
N1 Mo1 S4 92.21(18) . 5_665 ?
Mo1 Mo2 Mo1 89.906(17) . 5_665 ?
Mo1 Mo2 Mo3 59.828(15) 5_665 5_665 ?
Mo1 Mo2 Mo3 59.915(14) . 5_665 ?
Mo3 Mo2 Mo1 59.934(14) . . ?
Mo3 Mo2 Mo1 60.009(14) . 5_665 ?
Mo3 Mo2 Mo3 89.822(17) . 5_665 ?
S1 Mo2 Mo1 57.32(5) . . ?
S1 Mo2 Mo1 117.58(5) . 5_665 ?
S1 Mo2 Mo3 57.61(5) . . ?
S1 Mo2 Mo3 117.21(5) . 5_665 ?
S2 Mo2 Mo1 57.36(5) . 5_665 ?
S2 Mo2 Mo1 117.47(5) . . ?
S2 Mo2 Mo3 117.34(5) . . ?
S2 Mo2 Mo3 57.59(5) . 5_665 ?
S2 Mo2 S1 173.72(7) . . ?
S2 Mo2 S3 90.05(7) . 5_665 ?
S2 Mo2 S4 89.18(7) . . ?
S3 Mo2 Mo1 117.40(5) 5_665 5_665 ?
S3 Mo2 Mo1 57.42(5) 5_665 . ?
S3 Mo2 Mo3 117.33(5) 5_665 . ?
S3 Mo2 Mo3 57.61(5) 5_665 5_665 ?
S3 Mo2 S1 89.47(7) 5_665 . ?
S4 Mo2 Mo1 57.21(5) . 5_665 ?
S4 Mo2 Mo1 117.68(5) . . ?
S4 Mo2 Mo3 57.80(5) . . ?
S4 Mo2 Mo3 117.02(5) . 5_665 ?
S4 Mo2 S1 90.61(7) . . ?
S4 Mo2 S3 173.70(7) . 5_665 ?
N2 Mo2 Mo1 135.11(17) . . ?
N2 Mo2 Mo1 134.97(17) . 5_665 ?
N2 Mo2 Mo3 134.59(18) . 5_665 ?
N2 Mo2 Mo3 135.59(18) . . ?
N2 Mo2 S1 93.58(18) . . ?
N2 Mo2 S2 92.70(18) . . ?
N2 Mo2 S3 92.80(19) . 5_665 ?
N2 Mo2 S4 93.48(19) . . ?
Mo1 Mo3 Mo1 90.086(16) . 5_665 ?
Mo1 Mo3 Mo2 59.997(14) 5_665 5_665 ?
Mo1 Mo3 Mo2 60.054(15) . 5_665 ?
Mo2 Mo3 Mo1 60.141(15) . . ?
Mo2 Mo3 Mo1 60.115(14) . 5_665 ?
Mo2 Mo3 Mo2 90.180(17) . 5_665 ?
S1 Mo3 Mo1 117.81(5) . 5_665 ?
S1 Mo3 Mo1 57.44(5) . . ?
S1 Mo3 Mo2 57.74(5) . . ?
S1 Mo3 Mo2 117.47(5) . 5_665 ?
S1 Mo3 S4 90.43(7) . . ?
S2 Mo3 Mo1 117.13(5) 5_665 5_665 ?
S2 Mo3 Mo1 57.32(5) 5_665 . ?
S2 Mo3 Mo2 57.17(5) 5_665 5_665 ?
S2 Mo3 Mo2 117.42(5) 5_665 . ?
S2 Mo3 S1 89.70(7) 5_665 . ?
S2 Mo3 S3 89.65(7) 5_665 . ?
S2 Mo3 S4 173.28(7) 5_665 . ?
S3 Mo3 Mo1 57.39(5) . 5_665 ?
S3 Mo3 Mo1 117.42(5) . . ?
S3 Mo3 Mo2 117.47(5) . . ?
S3 Mo3 Mo2 57.40(5) . 5_665 ?
S3 Mo3 S1 173.90(7) . . ?
S3 Mo3 S4 89.51(7) . . ?
S4 Mo3 Mo1 57.13(5) . 5_665 ?
S4 Mo3 Mo1 117.48(5) . . ?
S4 Mo3 Mo2 117.10(5) . 5_665 ?
S4 Mo3 Mo2 57.39(5) . . ?
N3 Mo3 Mo1 136.33(17) . 5_665 ?
N3 Mo3 Mo1 133.57(17) . . ?
N3 Mo3 Mo2 133.86(17) . . ?
N3 Mo3 Mo2 135.93(17) . 5_665 ?
N3 Mo3 S1 91.26(18) . . ?
N3 Mo3 S2 93.10(17) . 5_665 ?
N3 Mo3 S3 94.82(18) . . ?
N3 Mo3 S4 93.61(17) . . ?
Re1 S1 Re2 64.93(5) . . ?
Re1 S1 Re3 64.83(5) . . ?
Re3 S1 Re2 64.65(5) . . ?
Mo1 S1 Mo2 64.93(5) . . ?
Mo1 S1 Mo3 64.83(5) . . ?
Mo3 S1 Mo2 64.65(5) . . ?
Re1 S2 Re3 65.00(5) 5_665 5_665 ?
Re2 S2 Re1 65.34(5) . 5_665 ?
Re2 S2 Re3 65.25(5) . 5_665 ?
Mo1 S2 Mo3 65.00(5) 5_665 5_665 ?
Mo2 S2 Mo1 65.34(5) . 5_665 ?
Mo2 S2 Mo3 65.25(5) . 5_665 ?
Re1 S3 Re2 65.06(5) 5_665 5_665 ?
Re1 S3 Re3 64.91(5) 5_665 . ?
Re2 S3 Re3 65.00(5) 5_665 . ?
Mo1 S3 Mo2 65.06(5) 5_665 5_665 ?
Mo1 S3 Mo3 64.91(5) 5_665 . ?
Mo2 S3 Mo3 65.00(5) 5_665 . ?
Re1 S4 Re2 65.27(5) 5_665 . ?
Re1 S4 Re3 65.03(5) 5_665 . ?
Re2 S4 Re3 64.81(5) . . ?
Mo1 S4 Mo2 65.27(5) 5_665 . ?
Mo1 S4 Mo3 65.03(5) 5_665 . ?
Mo2 S4 Mo3 64.81(5) . . ?
C11 N1 Re1 121.0(5) . . ?
C11 N1 Mo1 121.0(5) . . ?
C15 N1 Re1 122.5(6) . . ?
C15 N1 Mo1 122.5(6) . . ?
C15 N1 C11 116.4(7) . . ?
C21 N2 Re2 121.9(6) . . ?
C21 N2 Mo2 121.9(6) . . ?
C21 N2 C25 116.3(8) . . ?
C25 N2 Re2 121.7(7) . . ?
C25 N2 Mo2 121.7(7) . . ?
C31 N3 Re3 121.8(5) . . ?
C31 N3 Mo3 121.8(5) . . ?
C31 N3 C35 116.9(7) . . ?
C35 N3 Re3 121.2(6) . . ?
C35 N3 Mo3 121.2(6) . . ?
N1 C11 H11 118.6 . . ?
N1 C11 C12 122.8(8) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C16 121.5(8) . . ?
C14 C13 C12 115.6(8) . . ?
C14 C13 C16 122.9(8) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(8) . . ?
C15 C14 H14 119.4 . . ?
N1 C15 C14 123.5(9) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C13 C16 C19 108.3(10) . . ?
C17 C16 C13 110.6(9) . . ?
C17 C16 C19 107.3(12) . . ?
C18 C16 C13 112.2(8) . . ?
C18 C16 C17 112.2(11) . . ?
C18 C16 C19 105.9(11) . . ?
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 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C21 H21 118.5 . . ?
N2 C21 C22 122.9(10) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.5(11) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 114.4(10) . . ?
C22 C23 C26 123.3(11) . . ?
C24 C23 C26 122.2(11) . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(11) . . ?
C25 C24 H24 119.6 . . ?
N2 C25 C24 123.0(11) . . ?
N2 C25 H25 118.5 . . ?
C24 C25 H25 118.5 . . ?
C271 C26 C23 106.4(16) . . ?
C271 C26 C291 110(3) . . ?
C281 C26 C23 111.8(16) . . ?
C281 C26 C271 114(3) . . ?
C281 C26 C291 109(2) . . ?
C291 C26 C23 105.2(17) . . ?
C272 C26 C23 108.0(14) . . ?
C282 C26 C23 107.6(15) . . ?
C282 C26 C272 108(2) . . ?
C292 C26 C23 111.5(14) . . ?
C292 C26 C272 112(2) . . ?
C292 C26 C282 110(2) . . ?
N3 C31 H31 118.5 . . ?
N3 C31 C32 123.0(8) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(9) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C36 121.4(9) . . ?
C34 C33 C32 116.5(8) . . ?
C34 C33 C36 122.1(9) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.3(9) . . ?
C35 C34 H34 119.9 . . ?
N3 C35 C34 123.1(9) . . ?
N3 C35 H35 118.5 . . ?
C34 C35 H35 118.5 . . ?
C371 C36 C33 109.1(11) . . ?
C371 C36 C381 100.4(16) . . ?
C381 C36 C33 110.7(11) . . ?
C391 C36 C33 111.1(13) . . ?
C391 C36 C371 112(2) . . ?
C391 C36 C381 112.9(19) . . ?
C372 C36 C33 109.5(16) . . ?
C372 C36 C382 112(2) . . ?
C372 C36 C392 116(2) . . ?
C382 C36 C33 104.9(14) . . ?
C382 C36 C392 101(2) . . ?
C392 C36 C33 112.2(14) . . ?
C26 C271 H27A 109.5 . . ?
C26 C271 H27B 109.5 . . ?
C26 C271 H27C 109.5 . . ?
H27A C271 H27B 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C26 C281 H28A 109.5 . . ?
C26 C281 H28B 109.5 . . ?
C26 C281 H28C 109.5 . . ?
H28A C281 H28B 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C26 C291 H29A 109.5 . . ?
C26 C291 H29B 109.5 . . ?
C26 C291 H29C 109.5 . . ?
H29A C291 H29B 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C36 C371 H37A 109.5 . . ?
C36 C371 H37B 109.5 . . ?
C36 C371 H37C 109.5 . . ?
H37A C371 H37B 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C36 C381 H38A 109.5 . . ?
C36 C381 H38B 109.5 . . ?
C36 C381 H38C 109.5 . . ?
H38A C381 H38B 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C36 C391 H39A 109.5 . . ?
C36 C391 H39B 109.5 . . ?
C36 C391 H39C 109.5 . . ?
H39A C391 H39B 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C26 C272 H27D 109.5 . . ?
C26 C272 H27E 109.5 . . ?
C26 C272 H27F 109.5 . . ?
H27D C272 H27E 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C26 C282 H28D 109.5 . . ?
C26 C282 H28E 109.5 . . ?
C26 C282 H28F 109.5 . . ?
H28D C282 H28E 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C26 C292 H29D 109.5 . . ?
C26 C292 H29E 109.5 . . ?
C26 C292 H29F 109.5 . . ?
H29D C292 H29E 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C36 C372 H37D 109.5 . . ?
C36 C372 H37E 109.5 . . ?
C36 C372 H37F 109.5 . . ?
H37D C372 H37E 109.5 . . ?
H37D C372 H37F 109.5 . . ?
H37E C372 H37F 109.5 . . ?
C36 C382 H38D 109.5 . . ?
C36 C382 H38E 109.5 . . ?
C36 C382 H38F 109.5 . . ?
H38D C382 H38E 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C36 C392 H39D 109.5 . . ?
C36 C392 H39E 109.5 . . ?
C36 C392 H39F 109.5 . . ?
H39D C392 H39E 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7967(6)
2 0.2033(6)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lap738
_database_code_depnum_ccdc_archive 'CCDC 2310119'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H39 Mo1.5 N3 Re1.5 S4), 2.584(C2 H3 N)'
_chemical_formula_sum            'C59.17 H85.75 Mo3 N8.59 Re3 S8'
_chemical_formula_weight         2020.18
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3459(11)
_cell_length_b                   15.5318(13)
_cell_length_c                   18.3357(14)
_cell_angle_alpha                105.271(3)
_cell_angle_beta                 103.906(3)
_cell_angle_gamma                100.383(3)
_cell_volume                     3694.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.505
_exptl_absorpt_coefficient_mu    5.655
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0998 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.7669.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            61226
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.610
_diffrn_reflns_theta_min         1.514
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14973
_reflns_number_total             20697
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         20697
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.048
_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)+(0.0316P)²+1.6229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Re1, Mo1}
{Re2, Mo2}
{Re3, Mo3}
{Re4, Mo4}
{Re5, Mo5}
{Re6, Mo6}
3. Restrained distances
 C16A-C15 = C16-C15 = C17-C15 = C17A-C15 = C18-C15 = C18A-C15
 1.54 with sigma of 0.02
 C5-C6
 1.456 with sigma of 0.01
 C1-C2
 1.456 with sigma of 0.01
 C3-N7
 1.137 with sigma of 0.01
 C6-N9
 2.593 with sigma of 0.02
 C2-N8
 2.593 with sigma of 0.02
 C3-C4
 1.456 with sigma of 0.01
 C4-N7
 2.593 with sigma of 0.02
 C67A-C65 = C67-C65 = C66A-C65 = C66-C65 = C68A-C65 = C68-C65
 1.54 with sigma of 0.02
 C1-N8
 1.137 with sigma of 0.01
 C56A-C55 = C56-C55 = C58A-C55 = C58-C55 = C57A-C55 = C57-C55
 1.54 with sigma of 0.02
 C5-N9
 1.137 with sigma of 0.01
 C67-C68 \\sim C68-C66 \\sim C66-C67
 with sigma of 0.02
 C67A-C68A \\sim C68A-C66A \\sim C66A-C67A
 with sigma of 0.02
 C56A-C57A \\sim C57A-C58A \\sim C56A-C58A
 with sigma of 0.02
 C57-C56 \\sim C56-C58 \\sim C57-C58
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N9 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N8 \\sim C1 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N7 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uiso(C1) = Uiso(N8) = Uiso(C2) = Uiso(C4) = Uiso(N7) = Uiso(C3) = Uiso(C6) =
Uiso(N9) = Uiso(C5)
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(Re3) = Uanis(Mo3)
Uanis(Re4) = Uanis(Mo4)
Uanis(Re5) = Uanis(Mo5)
Uanis(Re6) = Uanis(Mo6)
5. Rigid body (RIGU) restrains
 C65, C66, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66A, C68A, C67A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N7, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C56A, C57A, C58A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C17A, C18A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Re1)+Sof(Mo1)]+1*[Sof(Re2)+Sof(Mo2)]+1*[Sof(Re3)+Sof(Mo3)]+1*[Sof(Re4)+
 Sof(Mo4)]+1*[Sof(Re5)+Sof(Mo5)]+1*[Sof(Re6)+Sof(Mo6)]=3 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)
 Sof(Mo4)=1-FVAR(4)
 Sof(Re4)=FVAR(4)
 Sof(Mo5)=1-FVAR(5)
 Sof(Re5)=FVAR(5)
 Sof(Mo6)=1-FVAR(6)
 Sof(Re6)=FVAR(6)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(7)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(7)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(8)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(8)
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(N8)=Sof(C1)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(9)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(N7)=Sof(C3)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(H4C)=Sof(N9)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(9)
7.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F),
 C16A(H16D,H16E,H16F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C58A(H58D,
 H58E,H58F), C66A(H66D,H66E,H66F), C68A(H68D,H68E,H68F), C67A(H67D,H67E,H67F)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C20(H20), C21(H21), C23(H23),
 C24(H24), C30(H30), C31(H31), C33(H33), C34(H34), C40(H40), C41(H41), C43(H43),
  C44(H44), C50(H50), C51(H51), C53(H53), C54(H54), C60(H60), C61(H61),
 C63(H63), C64(H64)
7.c Idealised Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
7.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50664(2) 0.93587(2) 0.90127(2) 0.01956(9) Uani 0.5143(14) 1 d . . P .
.
Re2 Re 0.38506(2) 0.91437(2) 0.98390(2) 0.02008(9) Uani 0.5031(14) 1 d . . P .
.
Re3 Re 0.57360(2) 0.93010(2) 1.04626(2) 0.02060(9) Uani 0.4783(14) 1 d . . P .
.
Re4 Re 0.12102(2) 0.50246(2) 0.56445(2) 0.02124(9) Uani 0.5073(14) 1 d . . P .
.
Re5 Re 0.00644(2) 0.39836(2) 0.42369(2) 0.02063(9) Uani 0.5197(14) 1 d . . P .
.
Re6 Re -0.06435(2) 0.42184(2) 0.54460(2) 0.02162(9) Uani 0.4773(14) 1 d . . P .
.
Mo1 Mo 0.50664(2) 0.93587(2) 0.90127(2) 0.01956(9) Uani 0.4857(14) 1 d . . P .
.
Mo2 Mo 0.38506(2) 0.91437(2) 0.98390(2) 0.02008(9) Uani 0.4969(14) 1 d . . P .
.
Mo3 Mo 0.57360(2) 0.93010(2) 1.04626(2) 0.02060(9) Uani 0.5217(14) 1 d . . P .
.
Mo4 Mo 0.12102(2) 0.50246(2) 0.56445(2) 0.02124(9) Uani 0.4927(14) 1 d . . P .
.
Mo5 Mo 0.00644(2) 0.39836(2) 0.42369(2) 0.02063(9) Uani 0.4803(14) 1 d . . P .
.
Mo6 Mo -0.06435(2) 0.42184(2) 0.54460(2) 0.02162(9) Uani 0.5227(14) 1 d . . P .
.
S1 S 0.68106(9) 0.95562(10) 0.96617(8) 0.0257(3) Uani 1 1 d . . . . .
S2 S 0.46795(9) 0.79698(9) 0.93624(8) 0.0258(3) Uani 1 1 d . . . . .
S3 S 0.33126(9) 0.92543(10) 0.85099(7) 0.0268(3) Uani 1 1 d . . . . .
S4 S 0.54533(9) 1.08432(10) 0.88039(8) 0.0266(3) Uani 1 1 d . . . . .
S5 S 0.04701(9) 0.52309(10) 0.67178(7) 0.0273(3) Uani 1 1 d . . . . .
S6 S 0.05937(10) 0.33569(10) 0.52971(8) 0.0279(3) Uani 1 1 d . . . . .
S7 S 0.17790(9) 0.48055(10) 0.44781(8) 0.0275(3) Uani 1 1 d . . . . .
S8 S 0.16569(9) 0.66860(10) 0.58955(8) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.5142(3) 0.8595(3) 0.7820(2) 0.0243(9) Uani 1 1 d . . . . .
N2 N 0.2453(3) 0.8098(3) 0.9616(2) 0.0257(10) Uani 1 1 d . . . . .
N3 N 0.6614(3) 0.8467(3) 1.1017(3) 0.0293(10) Uani 1 1 d . . . . .
N4 N 0.2673(3) 0.5114(3) 0.6445(3) 0.0270(10) Uani 1 1 d . . . . .
N5 N -0.1440(3) 0.3287(3) 0.5973(3) 0.0303(10) Uani 1 1 d . . . . .
N6 N 0.0137(3) 0.2743(3) 0.3327(3) 0.0281(10) Uani 1 1 d . . . . .
C10 C 0.4373(4) 0.7912(5) 0.7295(3) 0.0443(17) Uani 1 1 d . . . . .
H10 H 0.3790 0.7747 0.7441 0.053 Uiso 1 1 calc R U . . .
C11 C 0.4397(5) 0.7440(5) 0.6555(4) 0.055(2) Uani 1 1 d . . . . .
H11 H 0.3827 0.6968 0.6203 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5207(4) 0.7627(4) 0.6310(3) 0.0288(12) Uani 1 1 d . . . . .
C13 C 0.5998(4) 0.8314(5) 0.6859(4) 0.0498(19) Uani 1 1 d . . . . .
H13 H 0.6593 0.8484 0.6730 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5935(4) 0.8753(5) 0.7589(4) 0.0499(19) Uani 1 1 d . . . . .
H14 H 0.6508 0.9207 0.7957 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5251(4) 0.7084(5) 0.5494(3) 0.0431(15) Uani 1 1 d D U . . .
C16 C 0.4294(10) 0.6989(17) 0.4857(8) 0.081(5) Uani 0.583(18) 1 d D U P A 1
H16A H 0.3722 0.6675 0.4978 0.121 Uiso 0.583(18) 1 calc R U P A 1
H16B H 0.4232 0.7604 0.4846 0.121 Uiso 0.583(18) 1 calc R U P A 1
H16C H 0.4315 0.6626 0.4338 0.121 Uiso 0.583(18) 1 calc R U P A 1
C17 C 0.5346(19) 0.6118(10) 0.5500(11) 0.091(6) Uani 0.583(18) 1 d D U P A 1
H17A H 0.4782 0.5807 0.5633 0.137 Uiso 0.583(18) 1 calc R U P A 1
H17B H 0.5348 0.5755 0.4975 0.137 Uiso 0.583(18) 1 calc R U P A 1
H17C H 0.5968 0.6173 0.5897 0.137 Uiso 0.583(18) 1 calc R U P A 1
C18 C 0.6125(10) 0.7574(10) 0.5289(8) 0.056(4) Uani 0.583(18) 1 d D U P A 1
H18A H 0.6748 0.7642 0.5691 0.084 Uiso 0.583(18) 1 calc R U P A 1
H18B H 0.6136 0.7208 0.4767 0.084 Uiso 0.583(18) 1 calc R U P A 1
H18C H 0.6053 0.8185 0.5275 0.084 Uiso 0.583(18) 1 calc R U P A 1
C20 C 0.2112(4) 0.7352(4) 0.8965(3) 0.0367(14) Uani 1 1 d . . . . .
H20 H 0.2513 0.7247 0.8624 0.044 Uiso 1 1 calc R U . . .
C21 C 0.1213(4) 0.6738(4) 0.8772(3) 0.0350(14) Uani 1 1 d . . . . .
H21 H 0.1008 0.6221 0.8302 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0590(4) 0.6847(4) 0.9244(3) 0.0296(12) Uani 1 1 d . . . . .
C23 C 0.0972(4) 0.7602(4) 0.9928(3) 0.0376(14) Uani 1 1 d . . . . .
H23 H 0.0595 0.7710 1.0288 0.045 Uiso 1 1 calc R U . . .
C24 C 0.1882(4) 0.8196(4) 1.0097(3) 0.0309(12) Uani 1 1 d . . . . .
H24 H 0.2120 0.8702 1.0577 0.037 Uiso 1 1 calc R U . . .
C25 C -0.0418(4) 0.6171(4) 0.8986(4) 0.0370(14) Uani 1 1 d . . . . .
C26 C -0.0284(6) 0.5193(5) 0.8846(5) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.0019 0.5044 0.8419 0.094 Uiso 1 1 calc R U . . .
H26B H -0.0934 0.4752 0.8694 0.094 Uiso 1 1 calc R U . . .
H26C H 0.0147 0.5155 0.9333 0.094 Uiso 1 1 calc R U . . .
C27 C -0.0965(5) 0.6369(5) 0.9612(4) 0.060(2) Uani 1 1 d . . . . .
H27A H -0.1616 0.5919 0.9422 0.089 Uiso 1 1 calc R U . . .
H27B H -0.1058 0.6994 0.9704 0.089 Uiso 1 1 calc R U . . .
H27C H -0.0572 0.6319 1.0109 0.089 Uiso 1 1 calc R U . . .
C28 C -0.1042(4) 0.6248(6) 0.8209(4) 0.059(2) Uani 1 1 d . . . . .
H28A H -0.0695 0.6126 0.7808 0.089 Uiso 1 1 calc R U . . .
H28B H -0.1138 0.6872 0.8302 0.089 Uiso 1 1 calc R U . . .
H28C H -0.1690 0.5795 0.8020 0.089 Uiso 1 1 calc R U . . .
C30 C 0.6962(4) 0.7825(4) 1.0588(4) 0.0362(14) Uani 1 1 d . . . . .
H30 H 0.6847 0.7746 1.0040 0.043 Uiso 1 1 calc R U . . .
C31 C 0.7474(5) 0.7279(5) 1.0907(4) 0.0435(16) Uani 1 1 d . . . . .
H31 H 0.7698 0.6834 1.0575 0.052 Uiso 1 1 calc R U . . .
C32 C 0.7670(5) 0.7365(5) 1.1697(4) 0.0419(15) Uani 1 1 d . . . . .
C33 C 0.7321(6) 0.8037(6) 1.2138(4) 0.060(2) Uani 1 1 d . . . . .
H33 H 0.7433 0.8135 1.2689 0.072 Uiso 1 1 calc R U . . .
C34 C 0.6819(5) 0.8556(5) 1.1780(4) 0.0450(17) Uani 1 1 d . . . . .
H34 H 0.6600 0.9014 1.2102 0.054 Uiso 1 1 calc R U . . .
C35 C 0.8229(6) 0.6747(6) 1.2055(5) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.9298(6) 0.7033(7) 1.2117(7) 0.103(4) Uani 1 1 d . . . . .
H36A H 0.9630 0.7592 1.2575 0.155 Uiso 1 1 calc R U . . .
H36B H 0.9361 0.7159 1.1633 0.155 Uiso 1 1 calc R U . . .
H36C H 0.9610 0.6536 1.2185 0.155 Uiso 1 1 calc R U . . .
C37 C 0.7850(7) 0.5721(6) 1.1487(6) 0.095(3) Uani 1 1 d . . . . .
H37A H 0.7960 0.5694 1.0975 0.143 Uiso 1 1 calc R U . . .
H37B H 0.7138 0.5493 1.1406 0.143 Uiso 1 1 calc R U . . .
H37C H 0.8214 0.5337 1.1724 0.143 Uiso 1 1 calc R U . . .
C38 C 0.8022(9) 0.6688(7) 1.2796(5) 0.109(4) Uani 1 1 d . . . . .
H38A H 0.8188 0.6140 1.2904 0.163 Uiso 1 1 calc R U . . .
H38B H 0.7316 0.6641 1.2736 0.163 Uiso 1 1 calc R U . . .
H38C H 0.8426 0.7242 1.3237 0.163 Uiso 1 1 calc R U . . .
C40 C 0.3027(4) 0.5716(4) 0.7178(3) 0.0343(14) Uani 1 1 d . . . . .
H40 H 0.2617 0.6088 0.7358 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3945(4) 0.5831(4) 0.7686(3) 0.0376(15) Uani 1 1 d . . . . .
H41 H 0.4154 0.6276 0.8200 0.045 Uiso 1 1 calc R U . . .
C42 C 0.4579(4) 0.5305(4) 0.7458(3) 0.0340(13) Uani 1 1 d . . . . .
C43 C 0.4206(4) 0.4677(5) 0.6705(4) 0.0414(16) Uani 1 1 d . . . . .
H43 H 0.4602 0.4298 0.6511 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3262(4) 0.4585(4) 0.6224(3) 0.0391(15) Uani 1 1 d . . . . .
H44 H 0.3023 0.4128 0.5715 0.047 Uiso 1 1 calc R U . . .
C45 C 0.5619(4) 0.5482(5) 0.8015(4) 0.0416(16) Uani 1 1 d . . . . .
C46 C 0.6226(4) 0.6445(5) 0.8128(5) 0.060(2) Uani 1 1 d . . . . .
H46A H 0.6277 0.6487 0.7614 0.089 Uiso 1 1 calc R U . . .
H46B H 0.6894 0.6561 0.8491 0.089 Uiso 1 1 calc R U . . .
H46C H 0.5898 0.6905 0.8351 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5532(5) 0.5432(6) 0.8822(4) 0.061(2) Uani 1 1 d . . . . .
H47A H 0.5252 0.5929 0.9056 0.091 Uiso 1 1 calc R U . . .
H47B H 0.6192 0.5503 0.9176 0.091 Uiso 1 1 calc R U . . .
H47C H 0.5095 0.4833 0.8749 0.091 Uiso 1 1 calc R U . . .
C48 C 0.6138(4) 0.4751(5) 0.7690(4) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.5759 0.4138 0.7646 0.086 Uiso 1 1 calc R U . . .
H48B H 0.6812 0.4889 0.8051 0.086 Uiso 1 1 calc R U . . .
H48C H 0.6176 0.4760 0.7165 0.086 Uiso 1 1 calc R U . . .
C50 C -0.0649(4) 0.2221(5) 0.2724(4) 0.0437(17) Uani 1 1 d . . . . .
H50 H -0.1254 0.2401 0.2668 0.052 Uiso 1 1 calc R U . . .
C51 C -0.0633(4) 0.1432(4) 0.2174(4) 0.0450(17) Uani 1 1 d . . . . .
H51 H -0.1223 0.1094 0.1752 0.054 Uiso 1 1 calc R U . . .
C52 C 0.0193(4) 0.1120(4) 0.2215(3) 0.0340(13) Uani 1 1 d . . . . .
C53 C 0.1006(5) 0.1675(6) 0.2831(5) 0.078(3) Uani 1 1 d . . . . .
H53 H 0.1622 0.1515 0.2892 0.094 Uiso 1 1 calc R U . . .
C54 C 0.0950(5) 0.2458(6) 0.3365(5) 0.072(3) Uani 1 1 d . . . . .
H54 H 0.1535 0.2815 0.3786 0.087 Uiso 1 1 calc R U . . .
C55 C 0.0208(4) 0.0233(5) 0.1619(4) 0.0517(18) Uani 1 1 d D U . . .
C56 C -0.0604(7) -0.0021(9) 0.0851(6) 0.094(4) Uani 0.801(10) 1 d D U P B 1
H56A H -0.1243 -0.0030 0.0957 0.141 Uiso 0.801(10) 1 calc R U P B 1
H56B H -0.0469 0.0435 0.0583 0.141 Uiso 0.801(10) 1 calc R U P B 1
H56C H -0.0630 -0.0634 0.0511 0.141 Uiso 0.801(10) 1 calc R U P B 1
C57 C -0.0049(9) -0.0552(7) 0.1980(7) 0.096(4) Uani 0.801(10) 1 d D U P B 1
H57A H -0.0705 -0.0585 0.2058 0.144 Uiso 0.801(10) 1 calc R U P B 1
H57B H -0.0056 -0.1144 0.1616 0.144 Uiso 0.801(10) 1 calc R U P B 1
H57C H 0.0453 -0.0420 0.2491 0.144 Uiso 0.801(10) 1 calc R U P B 1
C58 C 0.1187(6) 0.0261(7) 0.1511(5) 0.062(3) Uani 0.801(10) 1 d D U P B 1
H58A H 0.1689 0.0430 0.2029 0.092 Uiso 0.801(10) 1 calc R U P B 1
H58B H 0.1185 -0.0348 0.1179 0.092 Uiso 0.801(10) 1 calc R U P B 1
H58C H 0.1346 0.0721 0.1251 0.092 Uiso 0.801(10) 1 calc R U P B 1
C60 C -0.1742(4) 0.3644(5) 0.6604(3) 0.0399(15) Uani 1 1 d . . . . .
H60 H -0.1570 0.4296 0.6841 0.048 Uiso 1 1 calc R U . . .
C61 C -0.2286(5) 0.3104(5) 0.6915(4) 0.0443(16) Uani 1 1 d . . . . .
H61 H -0.2471 0.3387 0.7365 0.053 Uiso 1 1 calc R U . . .
C62 C -0.2573(5) 0.2143(5) 0.6579(4) 0.0442(16) Uani 1 1 d . . . . .
C63 C -0.2237(5) 0.1799(5) 0.5956(4) 0.0511(18) Uani 1 1 d . . . . .
H63 H -0.2384 0.1149 0.5713 0.061 Uiso 1 1 calc R U . . .
C64 C -0.1688(5) 0.2381(4) 0.5675(4) 0.0420(15) Uani 1 1 d . . . . .
H64 H -0.1474 0.2111 0.5236 0.050 Uiso 1 1 calc R U . . .
C65 C -0.3196(5) 0.1538(5) 0.6927(4) 0.0622(19) Uani 1 1 d D U . . .
C66 C -0.4142(11) 0.1826(14) 0.6975(11) 0.064(5) Uani 0.584(7) 1 d D U P C 1
H66A H -0.3974 0.2489 0.7265 0.096 Uiso 0.584(7) 1 calc R U P C 1
H66B H -0.4580 0.1700 0.6438 0.096 Uiso 0.584(7) 1 calc R U P C 1
H66C H -0.4481 0.1476 0.7252 0.096 Uiso 0.584(7) 1 calc R U P C 1
C67 C -0.2506(14) 0.1729(12) 0.7805(8) 0.068(4) Uani 0.584(7) 1 d D U P C 1
H67A H -0.1892 0.1545 0.7784 0.101 Uiso 0.584(7) 1 calc R U P C 1
H67B H -0.2344 0.2388 0.8103 0.101 Uiso 0.584(7) 1 calc R U P C 1
H67C H -0.2859 0.1369 0.8070 0.101 Uiso 0.584(7) 1 calc R U P C 1
C68 C -0.3394(13) 0.0506(10) 0.6480(10) 0.089(5) Uani 0.584(7) 1 d D U P C 1
H68A H -0.2762 0.0357 0.6466 0.134 Uiso 0.584(7) 1 calc R U P C 1
H68B H -0.3724 0.0139 0.6751 0.134 Uiso 0.584(7) 1 calc R U P C 1
H68C H -0.3824 0.0363 0.5936 0.134 Uiso 0.584(7) 1 calc R U P C 1
C4A C 0.6909(8) 0.3738(7) 0.9387(6) 0.089(3) Uiso 1 1 d . . . . .
C3A C 0.6007(8) 0.3366(8) 0.9504(7) 0.120(4) Uiso 1 1 d . . . . .
H3AA H 0.5583 0.2873 0.9019 0.180 Uiso 1 1 calc R U . . .
H3AB H 0.5666 0.3853 0.9630 0.180 Uiso 1 1 calc R U . . .
H3AC H 0.6143 0.3113 0.9943 0.180 Uiso 1 1 calc R U . . .
N2A N 0.7590(8) 0.3957(8) 0.9189(7) 0.144(4) Uiso 1 1 d . . . . .
C17A C 0.5981(16) 0.6486(17) 0.5645(12) 0.072(6) Uani 0.417(18) 1 d D U P A 2
H17D H 0.5742 0.6073 0.5921 0.108 Uiso 0.417(18) 1 calc R U P A 2
H17E H 0.6025 0.6116 0.5137 0.108 Uiso 0.417(18) 1 calc R U P A 2
H17F H 0.6640 0.6887 0.5972 0.108 Uiso 0.417(18) 1 calc R U P A 2
C18A C 0.554(3) 0.7751(16) 0.5069(15) 0.097(8) Uani 0.417(18) 1 d D U P A 2
H18D H 0.6170 0.8205 0.5402 0.145 Uiso 0.417(18) 1 calc R U P A 2
H18E H 0.5625 0.7411 0.4567 0.145 Uiso 0.417(18) 1 calc R U P A 2
H18F H 0.5021 0.8071 0.4962 0.145 Uiso 0.417(18) 1 calc R U P A 2
C16A C 0.4283(12) 0.6376(16) 0.4990(11) 0.059(5) Uani 0.417(18) 1 d D U P A 2
H16D H 0.4105 0.5949 0.5274 0.089 Uiso 0.417(18) 1 calc R U P A 2
H16E H 0.3757 0.6690 0.4883 0.089 Uiso 0.417(18) 1 calc R U P A 2
H16F H 0.4361 0.6030 0.4488 0.089 Uiso 0.417(18) 1 calc R U P A 2
C56A C -0.0775(19) -0.042(2) 0.115(2) 0.067(9) Uani 0.199(10) 1 d D U P B 2
H56D H -0.0684 -0.0963 0.0788 0.100 Uiso 0.199(10) 1 calc R U P B 2
H56E H -0.1111 -0.0610 0.1511 0.100 Uiso 0.199(10) 1 calc R U P B 2
H56F H -0.1181 -0.0114 0.0845 0.100 Uiso 0.199(10) 1 calc R U P B 2
C57A C 0.096(2) -0.021(2) 0.204(2) 0.072(9) Uani 0.199(10) 1 d D U P B 2
H57D H 0.1592 0.0261 0.2336 0.108 Uiso 0.199(10) 1 calc R U P B 2
H57E H 0.0699 -0.0462 0.2408 0.108 Uiso 0.199(10) 1 calc R U P B 2
H57F H 0.1078 -0.0708 0.1644 0.108 Uiso 0.199(10) 1 calc R U P B 2
C58A C 0.070(3) 0.067(3) 0.107(2) 0.078(9) Uani 0.199(10) 1 d D U P B 2
H58D H 0.1352 0.1102 0.1390 0.117 Uiso 0.199(10) 1 calc R U P B 2
H58E H 0.0794 0.0182 0.0652 0.117 Uiso 0.199(10) 1 calc R U P B 2
H58F H 0.0272 0.1009 0.0826 0.117 Uiso 0.199(10) 1 calc R U P B 2
C66A C -0.3957(15) 0.2065(17) 0.7212(14) 0.058(5) Uani 0.416(7) 1 d D U P C 2
H66D H -0.4364 0.2201 0.6766 0.087 Uiso 0.416(7) 1 calc R U P C 2
H66E H -0.4389 0.1676 0.7407 0.087 Uiso 0.416(7) 1 calc R U P C 2
H66F H -0.3590 0.2644 0.7640 0.087 Uiso 0.416(7) 1 calc R U P C 2
C68A C -0.3857(14) 0.0618(12) 0.6260(11) 0.067(5) Uani 0.416(7) 1 d D U P C 2
H68D H -0.4258 0.0767 0.5819 0.101 Uiso 0.416(7) 1 calc R U P C 2
H68E H -0.3428 0.0246 0.6069 0.101 Uiso 0.416(7) 1 calc R U P C 2
H68F H -0.4297 0.0268 0.6476 0.101 Uiso 0.416(7) 1 calc R U P C 2
C67A C -0.2579(17) 0.1331(16) 0.7605(11) 0.067(6) Uani 0.416(7) 1 d D U P C 2
H67D H -0.3011 0.0947 0.7803 0.100 Uiso 0.416(7) 1 calc R U P C 2
H67E H -0.2111 0.1001 0.7428 0.100 Uiso 0.416(7) 1 calc R U P C 2
H67F H -0.2208 0.1911 0.8031 0.100 Uiso 0.416(7) 1 calc R U P C 2
N7 N 0.7210(17) 0.9469(16) 1.4129(14) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C3 C 0.683(2) 0.9910(19) 1.3815(19) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C4 C 0.6647(19) 1.0692(17) 1.3566(16) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
H4A H 0.6147 1.0469 1.3043 0.275 Uiso 0.584(7) 1 calc R U P C 1
H4B H 0.7266 1.1051 1.3538 0.275 Uiso 0.584(7) 1 calc R U P C 1
H4C H 0.6403 1.1085 1.3950 0.275 Uiso 0.584(7) 1 calc R U P C 1
N8 N 0.745(2) 1.033(3) 1.378(2) 0.184(4) Uiso 0.416(7) 1 d D U P C -2
C1 C 0.827(2) 1.034(3) 1.403(2) 0.184(4) Uiso 0.416(7) 1 d D U P C -2
C2 C 0.913(2) 1.016(3) 1.454(2) 0.184(4) Uiso 0.416(7) 1 d D U P C -2
H2A H 0.9023 0.9486 1.4425 0.275 Uiso 0.416(7) 1 calc R U P C -2
H2B H 0.9201 1.0450 1.5096 0.275 Uiso 0.416(7) 1 calc R U P C -2
H2C H 0.9736 1.0403 1.4420 0.275 Uiso 0.416(7) 1 calc R U P C -2
N9 N 1.1879(16) 1.0593(17) 1.4062(14) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C5 C 1.1237(19) 1.066(2) 1.4338(17) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
C6 C 1.0388(18) 1.0787(19) 1.4611(15) 0.184(4) Uiso 0.584(7) 1 d D U P C 1
H6A H 0.9801 1.0285 1.4271 0.275 Uiso 0.584(7) 1 calc R U P C 1
H6B H 1.0263 1.1381 1.4589 0.275 Uiso 0.584(7) 1 calc R U P C 1
H6C H 1.0525 1.0778 1.5159 0.275 Uiso 0.584(7) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.6031(4) . ?
Re1 Re2 2.6082(4) 2_677 ?
Re1 Re3 2.6317(4) 2_677 ?
Re1 Re3 2.6320(4) . ?
Re1 Mo2 2.6082(4) 2_677 ?
Re1 Mo3 2.6317(4) 2_677 ?
Re1 S1 2.4230(12) . ?
Re1 S2 2.4168(14) . ?
Re1 S3 2.4220(12) . ?
Re1 S4 2.4242(15) . ?
Re1 N1 2.234(4) . ?
Re2 Re1 2.6082(4) 2_677 ?
Re2 Re3 2.6149(5) 2_677 ?
Re2 Re3 2.6097(4) . ?
Re2 Mo1 2.6082(4) 2_677 ?
Re2 S1 2.4392(13) 2_677 ?
Re2 S2 2.4380(13) . ?
Re2 S3 2.4347(13) . ?
Re2 S4 2.4416(13) 2_677 ?
Re2 N2 2.215(4) . ?
Re3 Re1 2.6318(4) 2_677 ?
Re3 Re2 2.6150(5) 2_677 ?
Re3 Mo1 2.6318(4) 2_677 ?
Re3 Mo2 2.6150(5) 2_677 ?
Re3 S1 2.4218(13) . ?
Re3 S2 2.4176(14) . ?
Re3 S3 2.4250(14) 2_677 ?
Re3 S4 2.4278(13) 2_677 ?
Re3 N3 2.227(4) . ?
Re4 Re5 2.6065(4) 2_566 ?
Re4 Re5 2.6042(4) . ?
Re4 Re6 2.6205(4) . ?
Re4 Re6 2.6160(4) 2_566 ?
Re4 Mo5 2.6065(4) 2_566 ?
Re4 Mo6 2.6160(4) 2_566 ?
Re4 S5 2.4284(13) . ?
Re4 S6 2.4355(15) . ?
Re4 S7 2.4313(13) . ?
Re4 S8 2.4327(15) . ?
Re4 N4 2.209(4) . ?
Re5 Re4 2.6065(4) 2_566 ?
Re5 Re6 2.6275(5) 2_566 ?
Re5 Re6 2.6209(4) . ?
Re5 Mo4 2.6065(4) 2_566 ?
Re5 S5 2.4408(14) 2_566 ?
Re5 S6 2.4200(14) . ?
Re5 S7 2.4338(13) . ?
Re5 S8 2.4272(13) 2_566 ?
Re5 N6 2.230(4) . ?
Re6 Re4 2.6160(4) 2_566 ?
Re6 Mo4 2.6160(4) 2_566 ?
Re6 Mo5 2.6274(5) 2_566 ?
Re6 S5 2.4156(13) . ?
Re6 S6 2.4313(13) . ?
Re6 S7 2.4207(13) 2_566 ?
Re6 S8 2.4212(13) 2_566 ?
Re6 N5 2.236(5) . ?
S1 Re2 2.4393(13) 2_677 ?
S1 Mo2 2.4393(13) 2_677 ?
S3 Re3 2.4250(14) 2_677 ?
S3 Mo3 2.4250(14) 2_677 ?
S4 Re2 2.4415(13) 2_677 ?
S4 Re3 2.4278(12) 2_677 ?
S4 Mo2 2.4415(13) 2_677 ?
S4 Mo3 2.4278(12) 2_677 ?
S5 Re5 2.4407(14) 2_566 ?
S5 Mo5 2.4407(14) 2_566 ?
S7 Re6 2.4208(13) 2_566 ?
S7 Mo6 2.4208(13) 2_566 ?
S8 Re5 2.4272(13) 2_566 ?
S8 Re6 2.4211(13) 2_566 ?
S8 Mo5 2.4272(13) 2_566 ?
S8 Mo6 2.4211(13) 2_566 ?
N1 C10 1.342(7) . ?
N1 C14 1.311(7) . ?
N2 C20 1.340(7) . ?
N2 C24 1.338(6) . ?
N3 C30 1.348(7) . ?
N3 C34 1.323(7) . ?
N4 C40 1.333(7) . ?
N4 C44 1.339(6) . ?
N5 C60 1.351(7) . ?
N5 C64 1.314(7) . ?
N6 C50 1.323(7) . ?
N6 C54 1.312(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.354(8) . ?
C12 C13 1.374(8) . ?
C12 C15 1.535(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.366(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.529(12) . ?
C15 C17 1.534(13) . ?
C15 C18 1.525(11) . ?
C15 C17A 1.544(15) . ?
C15 C18A 1.511(16) . ?
C15 C16A 1.513(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.363(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(7) . ?
C22 C23 1.382(8) . ?
C22 C25 1.510(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.369(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.528(9) . ?
C25 C27 1.536(8) . ?
C25 C28 1.537(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.370(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(8) . ?
C32 C33 1.390(9) . ?
C32 C35 1.533(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.363(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.486(11) . ?
C35 C37 1.569(12) . ?
C35 C38 1.480(11) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.369(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(7) . ?
C42 C43 1.375(8) . ?
C42 C45 1.523(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.523(10) . ?
C45 C47 1.534(9) . ?
C45 C48 1.536(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.374(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.352(7) . ?
C52 C53 1.367(8) . ?
C52 C55 1.523(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(9) . ?
C54 H54 0.9500 . ?
C55 C56 1.500(10) . ?
C55 C57 1.563(11) . ?
C55 C58 1.460(9) . ?
C55 C56A 1.482(18) . ?
C55 C57A 1.546(17) . ?
C55 C58A 1.589(18) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.366(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.397(9) . ?
C62 C63 1.364(9) . ?
C62 C65 1.541(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.374(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.517(13) . ?
C65 C67 1.593(13) . ?
C65 C68 1.534(13) . ?
C65 C66A 1.583(15) . ?
C65 C68A 1.572(15) . ?
C65 C67A 1.489(15) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C4A C3A 1.408(13) . ?
C4A N2A 1.147(12) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
N7 C3 1.134(9) . ?
C3 C4 1.450(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N8 C1 1.147(10) . ?
C1 C2 1.476(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N9 C5 1.160(9) . ?
C5 C6 1.449(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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 89.136(13) . 2_677 ?
Re2 Re1 Re3 59.799(11) . . ?
Re2 Re1 Re3 59.869(11) 2_677 . ?
Re2 Re1 Re3 59.739(11) 2_677 2_677 ?
Re2 Re1 Re3 59.934(11) . 2_677 ?
Re2 Re1 Mo2 89.1 . 2_677 ?
Re2 Re1 Mo3 59.739(11) 2_677 2_677 ?
Re2 Re1 Mo3 59.934(11) . 2_677 ?
Re3 Re1 Re3 90.288(12) 2_677 . ?
Mo2 Re1 Re2 0.0 2_677 2_677 ?
Mo2 Re1 Re3 59.869(11) 2_677 . ?
Mo2 Re1 Re3 59.739(11) 2_677 2_677 ?
Mo2 Re1 Mo3 59.739(11) 2_677 2_677 ?
Mo3 Re1 Re3 0.0 2_677 2_677 ?
Mo3 Re1 Re3 90.3 2_677 . ?
S1 Re1 Re2 57.86(3) . 2_677 ?
S1 Re1 Re2 116.83(3) . . ?
S1 Re1 Re3 57.07(3) . . ?
S1 Re1 Re3 117.57(3) . 2_677 ?
S1 Re1 Mo2 57.86(3) . 2_677 ?
S1 Re1 Mo3 117.57(3) . 2_677 ?
S1 Re1 S4 90.49(5) . . ?
S2 Re1 Re2 57.97(3) . . ?
S2 Re1 Re2 116.86(3) . 2_677 ?
S2 Re1 Re3 57.03(3) . . ?
S2 Re1 Re3 117.87(3) . 2_677 ?
S2 Re1 Mo2 116.86(3) . 2_677 ?
S2 Re1 Mo3 117.87(3) . 2_677 ?
S2 Re1 S1 88.89(5) . . ?
S2 Re1 S3 90.69(5) . . ?
S2 Re1 S4 173.80(4) . . ?
S3 Re1 Re2 116.86(4) . 2_677 ?
S3 Re1 Re2 57.83(3) . . ?
S3 Re1 Re3 57.17(3) . 2_677 ?
S3 Re1 Re3 117.60(3) . . ?
S3 Re1 Mo2 116.86(4) . 2_677 ?
S3 Re1 Mo3 57.17(3) . 2_677 ?
S3 Re1 S1 173.51(4) . . ?
S3 Re1 S4 89.23(5) . . ?
S4 Re1 Re2 117.11(3) . . ?
S4 Re1 Re2 57.91(3) . 2_677 ?
S4 Re1 Re3 117.75(3) . . ?
S4 Re1 Re3 57.22(3) . 2_677 ?
S4 Re1 Mo2 57.91(3) . 2_677 ?
S4 Re1 Mo3 57.22(3) . 2_677 ?
N1 Re1 Re2 135.49(11) . . ?
N1 Re1 Re2 135.37(11) . 2_677 ?
N1 Re1 Re3 134.40(11) . 2_677 ?
N1 Re1 Re3 135.31(11) . . ?
N1 Re1 Mo2 135.37(11) . 2_677 ?
N1 Re1 Mo3 134.40(11) . 2_677 ?
N1 Re1 S1 93.53(11) . . ?
N1 Re1 S2 93.52(12) . . ?
N1 Re1 S3 92.96(11) . . ?
N1 Re1 S4 92.68(12) . . ?
Re1 Re2 Re1 90.865(13) . 2_677 ?
Re1 Re2 Re3 60.650(11) . . ?
Re1 Re2 Re3 60.576(10) . 2_677 ?
Re1 Re2 Re3 60.517(12) 2_677 2_677 ?
Re1 Re2 Re3 60.579(11) 2_677 . ?
Re1 Re2 Mo1 90.9 . 2_677 ?
Re3 Re2 Re3 91.152(12) . 2_677 ?
Mo1 Re2 Re1 0.0 2_677 2_677 ?
Mo1 Re2 Re3 60.579(11) 2_677 . ?
Mo1 Re2 Re3 60.517(12) 2_677 2_677 ?
S1 Re2 Re1 117.68(3) 2_677 . ?
S1 Re2 Re1 57.26(3) 2_677 2_677 ?
S1 Re2 Re3 57.13(3) 2_677 2_677 ?
S1 Re2 Re3 117.81(3) 2_677 . ?
S1 Re2 Mo1 57.26(3) 2_677 2_677 ?
S1 Re2 S4 89.70(5) 2_677 2_677 ?
S2 Re2 Re1 57.18(3) . . ?
S2 Re2 Re1 117.65(3) . 2_677 ?
S2 Re2 Re3 57.11(3) . . ?
S2 Re2 Re3 117.73(3) . 2_677 ?
S2 Re2 Mo1 117.65(3) . 2_677 ?
S2 Re2 S1 173.70(5) . 2_677 ?
S2 Re2 S4 90.02(5) . 2_677 ?
S3 Re2 Re1 117.75(4) . 2_677 ?
S3 Re2 Re1 57.35(3) . . ?
S3 Re2 Re3 117.97(3) . . ?
S3 Re2 Re3 57.27(4) . 2_677 ?
S3 Re2 Mo1 117.75(4) . 2_677 ?
S3 Re2 S1 89.74(5) . 2_677 ?
S3 Re2 S2 89.89(5) . . ?
S3 Re2 S4 174.04(5) . 2_677 ?
S4 Re2 Re1 117.95(3) 2_677 . ?
S4 Re2 Re1 57.27(4) 2_677 2_677 ?
S4 Re2 Re3 57.34(3) 2_677 . ?
S4 Re2 Re3 117.76(4) 2_677 2_677 ?
S4 Re2 Mo1 57.27(4) 2_677 2_677 ?
N2 Re2 Re1 135.74(11) . 2_677 ?
N2 Re2 Re1 133.39(11) . . ?
N2 Re2 Re3 134.83(12) . . ?
N2 Re2 Re3 134.00(11) . 2_677 ?
N2 Re2 Mo1 135.74(11) . 2_677 ?
N2 Re2 S1 93.61(11) . 2_677 ?
N2 Re2 S2 92.69(11) . . ?
N2 Re2 S3 91.85(11) . . ?
N2 Re2 S4 94.11(11) . 2_677 ?
Re1 Re3 Mo1 0.000(12) 2_677 2_677 ?
Re2 Re3 Re1 59.683(11) . 2_677 ?
Re2 Re3 Re1 59.490(11) 2_677 2_677 ?
Re2 Re3 Re2 88.847(12) . 2_677 ?
Re2 Re3 Mo1 59.683(11) . 2_677 ?
Re2 Re3 Mo1 59.490(11) 2_677 2_677 ?
Re2 Re3 Mo2 88.8 . 2_677 ?
Mo2 Re3 Re1 59.490(11) 2_677 2_677 ?
Mo2 Re3 Re2 0.0 2_677 2_677 ?
Mo2 Re3 Mo1 59.490(11) 2_677 2_677 ?
S1 Re3 Re1 117.23(4) . 2_677 ?
S1 Re3 Re2 116.63(3) . . ?
S1 Re3 Re2 57.78(3) . 2_677 ?
S1 Re3 Mo1 117.23(4) . 2_677 ?
S1 Re3 Mo2 57.78(3) . 2_677 ?
S1 Re3 S3 90.38(5) . 2_677 ?
S1 Re3 S4 173.16(5) . 2_677 ?
S2 Re3 Re1 117.51(3) . 2_677 ?
S2 Re3 Re2 57.87(3) . . ?
S2 Re3 Re2 116.58(4) . 2_677 ?
S2 Re3 Mo1 117.51(3) . 2_677 ?
S2 Re3 Mo2 116.58(4) . 2_677 ?
S2 Re3 S1 88.90(4) . . ?
S2 Re3 S3 173.15(5) . 2_677 ?
S2 Re3 S4 90.83(5) . 2_677 ?
S3 Re3 Re1 57.06(3) 2_677 2_677 ?
S3 Re3 Re2 57.63(3) 2_677 2_677 ?
S3 Re3 Re2 116.70(3) 2_677 . ?
S3 Re3 Mo1 57.06(3) 2_677 2_677 ?
S3 Re3 Mo2 57.63(3) 2_677 2_677 ?
S3 Re3 S4 89.07(5) 2_677 2_677 ?
S4 Re3 Re1 57.09(4) 2_677 2_677 ?
S4 Re3 Re2 57.85(3) 2_677 . ?
S4 Re3 Re2 116.54(4) 2_677 2_677 ?
S4 Re3 Mo1 57.09(4) 2_677 2_677 ?
S4 Re3 Mo2 116.54(4) 2_677 2_677 ?
N3 Re3 Re1 135.04(11) . 2_677 ?
N3 Re3 Re2 135.64(12) . 2_677 ?
N3 Re3 Re2 135.51(12) . . ?
N3 Re3 Mo1 135.04(11) . 2_677 ?
N3 Re3 Mo2 135.64(12) . 2_677 ?
N3 Re3 S1 93.53(12) . . ?
N3 Re3 S2 93.41(13) . . ?
N3 Re3 S3 93.44(13) . 2_677 ?
N3 Re3 S4 93.31(12) . 2_677 ?
Re5 Re4 Re5 90.263(12) . 2_566 ?
Re5 Re4 Re6 60.440(12) . 2_566 ?
Re5 Re4 Re6 60.243(11) 2_566 2_566 ?
Re5 Re4 Re6 60.352(12) 2_566 . ?
Re5 Re4 Re6 60.215(11) . . ?
Re5 Re4 Mo5 90.3 . 2_566 ?
Re5 Re4 Mo6 60.243(11) 2_566 2_566 ?
Re5 Re4 Mo6 60.440(12) . 2_566 ?
Re6 Re4 Re6 90.820(12) 2_566 . ?
Mo5 Re4 Re5 0.0 2_566 2_566 ?
Mo5 Re4 Re6 60.243(11) 2_566 2_566 ?
Mo5 Re4 Re6 60.352(12) 2_566 . ?
Mo5 Re4 Mo6 60.243(11) 2_566 2_566 ?
Mo6 Re4 Re6 90.8 2_566 . ?
Mo6 Re4 Re6 0.0 2_566 2_566 ?
S5 Re4 Re5 117.21(3) . . ?
S5 Re4 Re5 57.86(3) . 2_566 ?
S5 Re4 Re6 57.02(3) . . ?
S5 Re4 Re6 118.07(3) . 2_566 ?
S5 Re4 Mo5 57.86(3) . 2_566 ?
S5 Re4 Mo6 118.07(3) . 2_566 ?
S5 Re4 S6 89.39(5) . . ?
S5 Re4 S7 173.93(4) . . ?
S5 Re4 S8 90.51(5) . . ?
S6 Re4 Re5 57.28(3) . . ?
S6 Re4 Re5 117.65(3) . 2_566 ?
S6 Re4 Re6 117.70(3) . 2_566 ?
S6 Re4 Re6 57.35(3) . . ?
S6 Re4 Mo5 117.65(3) . 2_566 ?
S6 Re4 Mo6 117.70(3) . 2_566 ?
S7 Re4 Re5 57.68(3) . . ?
S7 Re4 Re5 117.39(3) . 2_566 ?
S7 Re4 Re6 117.87(3) . . ?
S7 Re4 Re6 57.18(3) . 2_566 ?
S7 Re4 Mo5 117.39(3) . 2_566 ?
S7 Re4 Mo6 57.18(3) . 2_566 ?
S7 Re4 S6 89.97(5) . . ?
S7 Re4 S8 89.47(5) . . ?
S8 Re4 Re5 117.58(3) . . ?
S8 Re4 Re5 57.47(3) . 2_566 ?
S8 Re4 Re6 57.17(3) . 2_566 ?
S8 Re4 Re6 117.79(3) . . ?
S8 Re4 Mo5 57.47(3) . 2_566 ?
S8 Re4 Mo6 57.17(3) . 2_566 ?
S8 Re4 S6 173.85(4) . . ?
N4 Re4 Re5 132.72(11) . 2_566 ?
N4 Re4 Re5 137.00(11) . . ?
N4 Re4 Re6 133.61(12) . 2_566 ?
N4 Re4 Re6 135.48(12) . . ?
N4 Re4 Mo5 132.72(11) . 2_566 ?
N4 Re4 Mo6 133.61(12) . 2_566 ?
N4 Re4 S5 92.17(11) . . ?
N4 Re4 S6 95.24(12) . . ?
N4 Re4 S7 93.90(11) . . ?
N4 Re4 S8 90.91(12) . . ?
Re4 Re5 Re4 89.737(12) . 2_566 ?
Re4 Re5 Re6 60.002(11) . 2_566 ?
Re4 Re5 Re6 60.057(11) 2_566 . ?
Re4 Re5 Re6 60.200(11) . . ?
Re4 Re5 Re6 60.084(12) 2_566 2_566 ?
Re4 Re5 Mo4 89.7 . 2_566 ?
Re6 Re5 Re6 90.557(12) . 2_566 ?
Mo4 Re5 Re4 0.0 2_566 2_566 ?
Mo4 Re5 Re6 60.057(11) 2_566 . ?
Mo4 Re5 Re6 60.084(12) 2_566 2_566 ?
S5 Re5 Re4 57.41(3) 2_566 2_566 ?
S5 Re5 Re4 116.74(4) 2_566 . ?
S5 Re5 Re6 56.79(3) 2_566 2_566 ?
S5 Re5 Re6 117.42(3) 2_566 . ?
S5 Re5 Mo4 57.41(3) 2_566 2_566 ?
S6 Re5 Re4 117.53(3) . 2_566 ?
S6 Re5 Re4 57.85(3) . . ?
S6 Re5 Re6 117.83(4) . 2_566 ?
S6 Re5 Re6 57.51(3) . . ?
S6 Re5 Mo4 117.53(3) . 2_566 ?
S6 Re5 S5 173.58(5) . 2_566 ?
S6 Re5 S7 90.28(5) . . ?
S6 Re5 S8 89.58(5) . 2_566 ?
S7 Re5 Re4 117.04(4) . 2_566 ?
S7 Re5 Re4 57.59(3) . . ?
S7 Re5 Re6 117.76(3) . . ?
S7 Re5 Re6 56.99(3) . 2_566 ?
S7 Re5 Mo4 117.04(4) . 2_566 ?
S7 Re5 S5 89.08(5) . 2_566 ?
S8 Re5 Re4 57.67(3) 2_566 2_566 ?
S8 Re5 Re4 117.33(3) 2_566 . ?
S8 Re5 Re6 117.73(4) 2_566 2_566 ?
S8 Re5 Re6 57.17(3) 2_566 . ?
S8 Re5 Mo4 57.67(3) 2_566 2_566 ?
S8 Re5 S5 90.35(5) 2_566 2_566 ?
S8 Re5 S7 173.64(5) 2_566 . ?
N6 Re5 Re4 135.41(11) . 2_566 ?
N6 Re5 Re4 134.84(11) . . ?
N6 Re5 Re6 133.80(12) . . ?
N6 Re5 Re6 135.64(12) . 2_566 ?
N6 Re5 Mo4 135.41(11) . 2_566 ?
N6 Re5 S5 94.39(12) . 2_566 ?
N6 Re5 S6 92.03(12) . . ?
N6 Re5 S7 93.69(11) . . ?
N6 Re5 S8 92.66(11) . 2_566 ?
Re4 Re6 Re4 89.178(12) 2_566 . ?
Re4 Re6 Re5 59.585(11) . . ?
Re4 Re6 Re5 59.700(11) 2_566 . ?
Re4 Re6 Mo5 59.560(11) . 2_566 ?
Re4 Re6 Mo5 59.559(11) 2_566 2_566 ?
Re5 Re6 Mo5 89.4 . 2_566 ?
Mo4 Re6 Re4 89.2 2_566 . ?
Mo4 Re6 Re4 0.0 2_566 2_566 ?
Mo4 Re6 Re5 59.700(11) 2_566 . ?
Mo4 Re6 Mo5 59.559(11) 2_566 2_566 ?
S5 Re6 Re4 57.49(3) . . ?
S5 Re6 Re4 117.22(4) . 2_566 ?
S5 Re6 Re5 117.05(3) . . ?
S5 Re6 Mo4 117.22(4) . 2_566 ?
S5 Re6 Mo5 57.71(4) . 2_566 ?
S5 Re6 S6 89.79(5) . . ?
S5 Re6 S7 89.98(5) . 2_566 ?
S5 Re6 S8 173.44(5) . 2_566 ?
S6 Re6 Re4 57.50(4) . . ?
S6 Re6 Re4 116.75(3) . 2_566 ?
S6 Re6 Re5 57.09(3) . . ?
S6 Re6 Mo4 116.75(3) . 2_566 ?
S6 Re6 Mo5 117.02(4) . 2_566 ?
S7 Re6 Re4 117.00(4) 2_566 . ?
S7 Re6 Re4 57.57(3) 2_566 2_566 ?
S7 Re6 Re5 117.24(3) 2_566 . ?
S7 Re6 Mo4 57.57(3) 2_566 2_566 ?
S7 Re6 Mo5 57.48(3) 2_566 2_566 ?
S7 Re6 S6 173.18(5) 2_566 . ?
S7 Re6 S8 90.00(5) 2_566 2_566 ?
S8 Re6 Re4 57.60(4) 2_566 2_566 ?
S8 Re6 Re4 116.93(3) 2_566 . ?
S8 Re6 Re5 57.39(3) 2_566 . ?
S8 Re6 Mo4 57.60(4) 2_566 2_566 ?
S8 Re6 Mo5 117.12(4) 2_566 2_566 ?
S8 Re6 S6 89.46(4) 2_566 . ?
N5 Re6 Re4 136.40(11) . . ?
N5 Re6 Re4 134.42(11) . 2_566 ?
N5 Re6 Re5 135.51(12) . . ?
N5 Re6 Mo4 134.42(11) . 2_566 ?
N5 Re6 Mo5 135.04(12) . 2_566 ?
N5 Re6 S5 93.71(12) . . ?
N5 Re6 S6 94.42(12) . . ?
N5 Re6 S7 92.39(12) . 2_566 ?
N5 Re6 S8 92.85(12) . 2_566 ?
Re1 S1 Re2 64.88(3) . 2_677 ?
Re1 S1 Mo2 64.88(3) . 2_677 ?
Re3 S1 Re1 65.81(3) . . ?
Re3 S1 Re2 65.09(3) . 2_677 ?
Re3 S1 Mo2 65.09(3) . 2_677 ?
Mo2 S1 Re2 0.0 2_677 2_677 ?
Re1 S2 Re2 64.85(4) . . ?
Re1 S2 Re3 65.97(4) . . ?
Re3 S2 Re2 65.02(3) . . ?
Re1 S3 Re2 64.82(3) . . ?
Re1 S3 Re3 65.77(3) . 2_677 ?
Re1 S3 Mo3 65.77(3) . 2_677 ?
Re3 S3 Re2 65.11(3) 2_677 . ?
Mo3 S3 Re2 65.11(3) 2_677 . ?
Mo3 S3 Re3 0.0 2_677 2_677 ?
Re1 S4 Re2 64.83(4) . 2_677 ?
Re1 S4 Re3 65.70(3) . 2_677 ?
Re1 S4 Mo2 64.83(4) . 2_677 ?
Re1 S4 Mo3 65.70(3) . 2_677 ?
Re2 S4 Mo2 0.000(19) 2_677 2_677 ?
Re3 S4 Re2 64.82(3) 2_677 2_677 ?
Re3 S4 Mo2 64.82(3) 2_677 2_677 ?
Mo3 S4 Re2 64.82(3) 2_677 2_677 ?
Mo3 S4 Re3 0.0 2_677 2_677 ?
Mo3 S4 Mo2 64.82(3) 2_677 2_677 ?
Re4 S5 Re5 64.73(3) . 2_566 ?
Re4 S5 Mo5 64.73(3) . 2_566 ?
Re6 S5 Re4 65.50(3) . . ?
Re6 S5 Re5 65.50(3) . 2_566 ?
Re6 S5 Mo5 65.50(3) . 2_566 ?
Mo5 S5 Re5 0.0 2_566 2_566 ?
Re5 S6 Re4 64.87(4) . . ?
Re5 S6 Re6 65.40(4) . . ?
Re6 S6 Re4 65.15(4) . . ?
Re4 S7 Re5 64.73(3) . . ?
Re6 S7 Re4 65.25(3) 2_566 . ?
Re6 S7 Re5 65.53(3) 2_566 . ?
Mo6 S7 Re4 65.25(3) 2_566 . ?
Mo6 S7 Re5 65.53(3) 2_566 . ?
Mo6 S7 Re6 0.0 2_566 2_566 ?
Re5 S8 Re4 64.87(4) 2_566 . ?
Re6 S8 Re4 65.22(4) 2_566 . ?
Re6 S8 Re5 65.44(3) 2_566 2_566 ?
Re6 S8 Mo5 65.44(3) 2_566 2_566 ?
Mo5 S8 Re4 64.87(4) 2_566 . ?
Mo5 S8 Re5 0.0 2_566 2_566 ?
Mo6 S8 Re4 65.22(4) 2_566 . ?
Mo6 S8 Re5 65.44(3) 2_566 2_566 ?
Mo6 S8 Re6 0.0 2_566 2_566 ?
Mo6 S8 Mo5 65.44(3) 2_566 2_566 ?
C10 N1 Re1 121.4(3) . . ?
C14 N1 Re1 123.5(4) . . ?
C14 N1 C10 115.1(5) . . ?
C20 N2 Re2 121.0(3) . . ?
C24 N2 Re2 122.4(4) . . ?
C24 N2 C20 116.5(5) . . ?
C30 N3 Re3 121.8(4) . . ?
C34 N3 Re3 122.8(4) . . ?
C34 N3 C30 115.4(5) . . ?
C40 N4 Re4 121.4(3) . . ?
C40 N4 C44 116.1(5) . . ?
C44 N4 Re4 122.5(4) . . ?
C60 N5 Re6 120.5(4) . . ?
C64 N5 Re6 123.3(4) . . ?
C64 N5 C60 116.1(5) . . ?
C50 N6 Re5 122.2(4) . . ?
C54 N6 Re5 122.6(4) . . ?
C54 N6 C50 115.2(5) . . ?
N1 C10 H10 118.8 . . ?
N1 C10 C11 122.4(5) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.1(6) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 115.0(5) . . ?
C11 C12 C15 122.4(5) . . ?
C13 C12 C15 122.6(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(5) . . ?
C14 C13 H13 119.8 . . ?
N1 C14 C13 124.9(6) . . ?
N1 C14 H14 117.5 . . ?
C13 C14 H14 117.5 . . ?
C12 C15 C17A 106.5(9) . . ?
C16 C15 C12 109.6(7) . . ?
C16 C15 C17 109.0(11) . . ?
C17 C15 C12 108.7(8) . . ?
C18 C15 C12 111.5(6) . . ?
C18 C15 C16 108.1(9) . . ?
C18 C15 C17 109.9(10) . . ?
C18A C15 C12 109.3(11) . . ?
C18A C15 C17A 114.4(15) . . ?
C18A C15 C16A 110.5(13) . . ?
C16A C15 C12 112.8(8) . . ?
C16A C15 C17A 103.2(12) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C20 H20 118.7 . . ?
N2 C20 C21 122.7(5) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C25 119.8(5) . . ?
C23 C22 C21 114.6(5) . . ?
C23 C22 C25 125.6(5) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
N2 C24 C23 123.0(5) . . ?
N2 C24 H24 118.5 . . ?
C23 C24 H24 118.5 . . ?
C22 C25 C26 109.0(5) . . ?
C22 C25 C27 112.0(5) . . ?
C22 C25 C28 108.2(5) . . ?
C26 C25 C27 108.9(6) . . ?
C26 C25 C28 109.6(6) . . ?
C27 C25 C28 109.1(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C30 H30 118.5 . . ?
N3 C30 C31 123.1(6) . . ?
C31 C30 H30 118.5 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C33 115.5(6) . . ?
C31 C32 C35 121.4(6) . . ?
C33 C32 C35 123.1(6) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 120.0 . . ?
N3 C34 C33 124.8(6) . . ?
N3 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
C32 C35 C37 110.5(7) . . ?
C36 C35 C32 109.7(7) . . ?
C36 C35 C37 105.1(7) . . ?
C38 C35 C32 112.0(6) . . ?
C38 C35 C36 115.3(8) . . ?
C38 C35 C37 103.8(8) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C40 H40 118.0 . . ?
N4 C40 C41 123.9(5) . . ?
C41 C40 H40 118.0 . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(5) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C45 119.8(5) . . ?
C43 C42 C41 115.1(5) . . ?
C43 C42 C45 125.0(5) . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(5) . . ?
C44 C43 H43 119.4 . . ?
N4 C44 C43 122.9(5) . . ?
N4 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C42 C45 C46 109.4(5) . . ?
C42 C45 C47 108.6(5) . . ?
C42 C45 C48 111.0(5) . . ?
C46 C45 C47 108.8(6) . . ?
C46 C45 C48 110.2(5) . . ?
C47 C45 C48 108.7(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C50 H50 118.4 . . ?
N6 C50 C51 123.3(5) . . ?
C51 C50 H50 118.4 . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.2(5) . . ?
C52 C51 H51 118.9 . . ?
C51 C52 C53 113.9(5) . . ?
C51 C52 C55 122.5(5) . . ?
C53 C52 C55 123.6(5) . . ?
C52 C53 H53 119.3 . . ?
C52 C53 C54 121.5(6) . . ?
C54 C53 H53 119.3 . . ?
N6 C54 C53 123.9(6) . . ?
N6 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
C52 C55 C57 105.9(6) . . ?
C52 C55 C57A 108.9(14) . . ?
C52 C55 C58A 98.8(15) . . ?
C56 C55 C52 111.8(6) . . ?
C56 C55 C57 105.5(7) . . ?
C58 C55 C52 112.4(6) . . ?
C58 C55 C56 112.8(7) . . ?
C58 C55 C57 107.9(6) . . ?
C56A C55 C52 115.9(19) . . ?
C56A C55 C57A 114.1(14) . . ?
C56A C55 C58A 110.8(14) . . ?
C57A C55 C58A 106.9(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C60 H60 118.7 . . ?
N5 C60 C61 122.6(6) . . ?
C61 C60 H60 118.7 . . ?
C60 C61 H61 119.5 . . ?
C60 C61 C62 120.9(6) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C65 120.7(6) . . ?
C63 C62 C61 115.3(6) . . ?
C63 C62 C65 124.0(6) . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(7) . . ?
C64 C63 H63 119.6 . . ?
N5 C64 C63 124.2(6) . . ?
N5 C64 H64 117.9 . . ?
C63 C64 H64 117.9 . . ?
C62 C65 C67 104.7(9) . . ?
C62 C65 C66A 108.1(12) . . ?
C62 C65 C68A 110.2(10) . . ?
C66 C65 C62 111.7(11) . . ?
C66 C65 C67 108.6(10) . . ?
C66 C65 C68 112.8(10) . . ?
C68 C65 C62 111.4(9) . . ?
C68 C65 C67 107.3(9) . . ?
C68A C65 C66A 105.3(10) . . ?
C67A C65 C62 112.9(12) . . ?
C67A C65 C66A 109.4(11) . . ?
C67A C65 C68A 110.6(11) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2A C4A C3A 170.7(13) . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C4A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C55 C56A H56D 109.5 . . ?
C55 C56A H56E 109.5 . . ?
C55 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55 C58A H58D 109.5 . . ?
C55 C58A H58E 109.5 . . ?
C55 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C65 C66A H66D 109.5 . . ?
C65 C66A H66E 109.5 . . ?
C65 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65 C68A H68D 109.5 . . ?
C65 C68A H68E 109.5 . . ?
C65 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C65 C67A H67D 109.5 . . ?
C65 C67A H67E 109.5 . . ?
C65 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
N7 C3 C4 162(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N8 C1 C2 157(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N9 C5 C6 174(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lap730
_database_code_depnum_ccdc_archive 'CCDC 2310120'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C27 H39 Mo1 N3 Re2 S4), 2.594(C2 H3 N)'
_chemical_formula_sum            'C59.19 H85.79 Mo2 N8.60 Re4 S8'
_chemical_formula_weight         2110.91
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3716(4)
_cell_length_b                   15.5898(4)
_cell_length_c                   18.3061(5)
_cell_angle_alpha                105.3240(10)
_cell_angle_beta                 104.1010(10)
_cell_angle_gamma                100.1840(10)
_cell_volume                     3706.73(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.331
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    7.098
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0723 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.7965.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2026
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64715
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.512
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEXII CCD area detector'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16088
_reflns_number_total             18377
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.553
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     808
_refine_ls_number_reflns         18377
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0272
_refine_ls_restrained_S_all      1.034
_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)+(0.0166P)²+9.0105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0605
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Re1, Mo1}
{Re2, Mo2}
{Re3, Mo3}
{Re4, Mo4}
{Re5, Mo5}
{Re6, Mo6}
3. Restrained distances
 C16A-C15 = C16-C15 = C17-C15 = C17A-C15 = C18-C15 = C18A-C15
 1.54 with sigma of 0.02
 C3-N7 = C1-N8 = C5-N9
 1.1 with sigma of 0.01
 C5-C6 = C3-C4 = C1-C2
 1.45 with sigma of 0.01
 C4-N7 = C6-N9 = C2-N8
 2.6 with sigma of 0.02
 C67A-C65 = C67-C65 = C66A-C65 = C66-C65 = C68A-C65 = C68-C65
 1.54 with sigma of 0.02
 C56A-C55 = C56-C55 = C58A-C55 = C58-C55 = C57A-C55 = C57-C55
 1.54 with sigma of 0.02
 C67-C68 \\sim C68-C66 \\sim C66-C67
 with sigma of 0.02
 C67A-C68A \\sim C68A-C66A \\sim C66A-C67A
 with sigma of 0.02
 C56A-C57A \\sim C57A-C58A \\sim C56A-C58A
 with sigma of 0.02
 C57-C56 \\sim C56-C58 \\sim C57-C58
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
N7 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N9 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
N8 \\sim C1 \\sim C2: within 2A with sigma of 0.04 and sigma for terminal atoms
of 0.08 within 2A
Uiso(C1) = Uiso(N8) = Uiso(C2) = Uiso(C4) = Uiso(N7) = Uiso(C3) = Uiso(C6) =
Uiso(N9) = Uiso(C5)
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(Re3) = Uanis(Mo3)
Uanis(Re4) = Uanis(Mo4)
Uanis(Re5) = Uanis(Mo5)
Uanis(Re6) = Uanis(Mo6)
5. Rigid body (RIGU) restrains
 N7, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N9, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N8, C1, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66, C67, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C65, C66A, C68A, C67A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C56A, C57A, C58A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C56, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C17A, C18A, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 1*[Sof(Re1)+Sof(Mo1)]+1*[Sof(Re2)+Sof(Mo2)]+1*[Sof(Re3)+Sof(Mo3)]+1*[Sof(Re4)+
 Sof(Mo4)]+1*[Sof(Re5)+Sof(Mo5)]+1*[Sof(Re6)+Sof(Mo6)]=4 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)
 Sof(Mo4)=1-FVAR(4)
 Sof(Re4)=FVAR(4)
 Sof(Mo5)=1-FVAR(5)
 Sof(Re5)=FVAR(5)
 Sof(Mo6)=1-FVAR(6)
 Sof(Re6)=FVAR(6)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=
 Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(7)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(7)
 Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=
 Sof(H57F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(8)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=FVAR(8)
 Sof(C66A)=Sof(H66D)=Sof(H66E)=Sof(H66F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=
 Sof(H68F)=Sof(C67A)=Sof(H67D)=Sof(H67E)=Sof(H67F)=Sof(N8)=Sof(C1)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(9)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(N7)=Sof(C3)=Sof(C4)=Sof(H4A)=
 Sof(H4B)=Sof(H4C)=Sof(N9)=Sof(C5)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(9)
7.a Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C17A(H17D,H17E,H17F), C18A(H18D,H18E,H18F),
 C16A(H16D,H16E,H16F), C56A(H56D,H56E,H56F), C57A(H57D,H57E,H57F), C58A(H58D,
 H58E,H58F), C66A(H66D,H66E,H66F), C68A(H68D,H68E,H68F), C67A(H67D,H67E,H67F)
7.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C14(H14), C20(H20), C21(H21), C23(H23),
 C24(H24), C30(H30), C31(H31), C33(H33), C34(H34), C40(H40), C41(H41), C43(H43),
  C44(H44), C50(H50), C51(H51), C53(H53), C54(H54), C60(H60), C61(H61),
 C63(H63), C64(H64)
7.c Idealised Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C6(H6A,H6B,H6C)
7.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C48(H48A,H48B,H48C), C3A(H3AA,H3AB,H3AC), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.50626(2) 0.93661(2) 0.90179(2) 0.01150(5) Uani 0.7182(12) 1 d . . P .
.
Re2 Re 0.38452(2) 0.91507(2) 0.98345(2) 0.01221(6) Uani 0.6989(12) 1 d . . P .
.
Re3 Re 0.57254(2) 0.93049(2) 1.04570(2) 0.01234(6) Uani 0.5818(12) 1 d . . P .
.
Re4 Re 0.12072(2) 0.50220(2) 0.56475(2) 0.01368(6) Uani 0.6905(12) 1 d . . P .
.
Re5 Re 0.00639(2) 0.39897(2) 0.42367(2) 0.01342(6) Uani 0.6994(12) 1 d . . P .
.
Re6 Re -0.06353(2) 0.42305(2) 0.54418(2) 0.01417(6) Uani 0.6112(12) 1 d . . P .
.
Mo1 Mo 0.50626(2) 0.93661(2) 0.90179(2) 0.01150(5) Uani 0.2818(12) 1 d . . P .
.
Mo2 Mo 0.38452(2) 0.91507(2) 0.98345(2) 0.01221(6) Uani 0.3011(12) 1 d . . P .
.
Mo3 Mo 0.57254(2) 0.93049(2) 1.04570(2) 0.01234(6) Uani 0.4182(12) 1 d . . P .
.
Mo4 Mo 0.12072(2) 0.50220(2) 0.56475(2) 0.01368(6) Uani 0.3095(12) 1 d . . P .
.
Mo5 Mo 0.00639(2) 0.39897(2) 0.42367(2) 0.01342(6) Uani 0.3006(12) 1 d . . P .
.
Mo6 Mo -0.06353(2) 0.42305(2) 0.54418(2) 0.01417(6) Uani 0.3888(12) 1 d . . P .
.
S1 S 0.68031(6) 0.95568(6) 0.96596(5) 0.01549(17) Uani 1 1 d . . . . .
S2 S 0.46595(7) 0.79768(6) 0.93529(5) 0.01586(17) Uani 1 1 d . . . . .
S3 S 0.33138(6) 0.92607(6) 0.85092(5) 0.01638(18) Uani 1 1 d . . . . .
S4 S 0.54669(7) 1.08398(6) 0.88115(5) 0.01600(17) Uani 1 1 d . . . . .
S5 S 0.04755(7) 0.52368(6) 0.67217(5) 0.01706(18) Uani 1 1 d . . . . .
S6 S 0.05979(7) 0.33686(6) 0.52968(5) 0.01798(18) Uani 1 1 d . . . . .
S7 S 0.17729(7) 0.47953(6) 0.44846(5) 0.01767(18) Uani 1 1 d . . . . .
S8 S 0.16553(7) 0.66724(6) 0.59033(5) 0.01709(18) Uani 1 1 d . . . . .
N1 N 0.5129(2) 0.8596(2) 0.78276(17) 0.0160(6) Uani 1 1 d . . . . .
N2 N 0.2454(2) 0.8123(2) 0.96156(18) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.6597(2) 0.8459(2) 1.10011(18) 0.0200(7) Uani 1 1 d . . . . .
N4 N 0.2669(2) 0.5100(2) 0.64484(17) 0.0166(6) Uani 1 1 d . . . . .
N5 N -0.1427(2) 0.3318(2) 0.59754(18) 0.0197(7) Uani 1 1 d . . . . .
N6 N 0.0133(2) 0.2753(2) 0.33304(18) 0.0183(6) Uani 1 1 d . . . . .
C10 C 0.4378(3) 0.7890(3) 0.7315(2) 0.0236(8) Uani 1 1 d . . . . .
H10 H 0.3807 0.7722 0.7472 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4388(3) 0.7398(3) 0.6577(2) 0.0279(9) Uani 1 1 d . . . . .
H11 H 0.3838 0.6898 0.6243 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5197(3) 0.7626(3) 0.6313(2) 0.0220(8) Uani 1 1 d . . . . .
C13 C 0.5968(3) 0.8356(3) 0.6845(2) 0.0308(10) Uani 1 1 d . . . . .
H13 H 0.6542 0.8545 0.6699 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5916(3) 0.8810(3) 0.7580(2) 0.0268(9) Uani 1 1 d . . . . .
H14 H 0.6466 0.9302 0.7930 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5233(3) 0.7094(3) 0.5493(2) 0.0355(10) Uani 1 1 d D U . . .
C16 C 0.4284(8) 0.6963(12) 0.4865(5) 0.078(4) Uani 0.583(11) 1 d D U P A 1
H16A H 0.4181 0.7565 0.4855 0.118 Uiso 0.583(11) 1 calc R U P A 1
H16B H 0.4320 0.6617 0.4345 0.118 Uiso 0.583(11) 1 calc R U P A 1
H16C H 0.3730 0.6621 0.4982 0.118 Uiso 0.583(11) 1 calc R U P A 1
C17 C 0.5416(13) 0.6168(8) 0.5523(7) 0.079(4) Uani 0.583(11) 1 d D U P A 1
H17A H 0.6040 0.6269 0.5938 0.119 Uiso 0.583(11) 1 calc R U P A 1
H17B H 0.4867 0.5821 0.5644 0.119 Uiso 0.583(11) 1 calc R U P A 1
H17C H 0.5458 0.5818 0.5007 0.119 Uiso 0.583(11) 1 calc R U P A 1
C18 C 0.6086(8) 0.7572(7) 0.5263(5) 0.052(3) Uani 0.583(11) 1 d D U P A 1
H18A H 0.6716 0.7665 0.5668 0.077 Uiso 0.583(11) 1 calc R U P A 1
H18B H 0.6094 0.7189 0.4747 0.077 Uiso 0.583(11) 1 calc R U P A 1
H18C H 0.5994 0.8170 0.5228 0.077 Uiso 0.583(11) 1 calc R U P A 1
C20 C 0.2101(3) 0.7384(3) 0.8952(2) 0.0304(10) Uani 1 1 d . . . . .
H20 H 0.2490 0.7289 0.8600 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1206(3) 0.6763(3) 0.8761(2) 0.0269(9) Uani 1 1 d . . . . .
H21 H 0.0992 0.6254 0.8285 0.032 Uiso 1 1 calc R U . . .
C22 C 0.0608(3) 0.6865(3) 0.9251(2) 0.0206(8) Uani 1 1 d . . . . .
C23 C 0.0999(3) 0.7609(3) 0.9942(2) 0.0262(9) Uani 1 1 d . . . . .
H23 H 0.0637 0.7703 1.0314 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1899(3) 0.8215(3) 1.0105(2) 0.0219(8) Uani 1 1 d . . . . .
H24 H 0.2135 0.8721 1.0585 0.026 Uiso 1 1 calc R U . . .
C25 C -0.0390(3) 0.6175(3) 0.9008(3) 0.0295(9) Uani 1 1 d . . . . .
C26 C -0.0236(4) 0.5202(3) 0.8863(3) 0.0482(14) Uani 1 1 d . . . . .
H26A H 0.0044 0.5054 0.8422 0.072 Uiso 1 1 calc R U . . .
H26B H -0.0875 0.4757 0.8730 0.072 Uiso 1 1 calc R U . . .
H26C H 0.0222 0.5174 0.9345 0.072 Uiso 1 1 calc R U . . .
C27 C -0.0917(4) 0.6376(4) 0.9635(3) 0.0473(14) Uani 1 1 d . . . . .
H27A H -0.1556 0.5917 0.9458 0.071 Uiso 1 1 calc R U . . .
H27B H -0.1031 0.6991 0.9714 0.071 Uiso 1 1 calc R U . . .
H27C H -0.0506 0.6350 1.0137 0.071 Uiso 1 1 calc R U . . .
C28 C -0.1038(3) 0.6236(4) 0.8223(3) 0.0465(13) Uani 1 1 d . . . . .
H28A H -0.0697 0.6117 0.7818 0.070 Uiso 1 1 calc R U . . .
H28B H -0.1149 0.6852 0.8313 0.070 Uiso 1 1 calc R U . . .
H28C H -0.1677 0.5776 0.8040 0.070 Uiso 1 1 calc R U . . .
C30 C 0.6950(3) 0.7836(3) 1.0577(2) 0.0266(9) Uani 1 1 d . . . . .
H30 H 0.6845 0.7770 1.0030 0.032 Uiso 1 1 calc R U . . .
C31 C 0.7462(3) 0.7279(3) 1.0891(3) 0.0294(10) Uani 1 1 d . . . . .
H31 H 0.7693 0.6844 1.0558 0.035 Uiso 1 1 calc R U . . .
C32 C 0.7640(3) 0.7344(3) 1.1678(3) 0.0295(10) Uani 1 1 d . . . . .
C33 C 0.7285(4) 0.8007(4) 1.2116(3) 0.0431(13) Uani 1 1 d . . . . .
H33 H 0.7393 0.8095 1.2667 0.052 Uiso 1 1 calc R U . . .
C34 C 0.6782(4) 0.8537(3) 1.1768(2) 0.0344(11) Uani 1 1 d . . . . .
H34 H 0.6554 0.8985 1.2091 0.041 Uiso 1 1 calc R U . . .
C35 C 0.8204(4) 0.6724(4) 1.2033(3) 0.0429(13) Uani 1 1 d . . . . .
C36 C 0.9271(4) 0.7016(5) 1.2093(4) 0.0686(19) Uani 1 1 d . . . . .
H36A H 0.9581 0.7612 1.2512 0.103 Uiso 1 1 calc R U . . .
H36B H 0.9327 0.7072 1.1584 0.103 Uiso 1 1 calc R U . . .
H36C H 0.9606 0.6556 1.2223 0.103 Uiso 1 1 calc R U . . .
C37 C 0.7820(5) 0.5711(4) 1.1449(4) 0.0626(17) Uani 1 1 d . . . . .
H37A H 0.7960 0.5690 1.0947 0.094 Uiso 1 1 calc R U . . .
H37B H 0.7103 0.5496 1.1345 0.094 Uiso 1 1 calc R U . . .
H37C H 0.8158 0.5313 1.1689 0.094 Uiso 1 1 calc R U . . .
C38 C 0.8022(6) 0.6687(5) 1.2795(4) 0.074(2) Uani 1 1 d . . . . .
H38A H 0.8321 0.6228 1.2969 0.111 Uiso 1 1 calc R U . . .
H38B H 0.7306 0.6517 1.2714 0.111 Uiso 1 1 calc R U . . .
H38C H 0.8321 0.7292 1.3203 0.111 Uiso 1 1 calc R U . . .
C40 C 0.3013(3) 0.5701(3) 0.7189(2) 0.0212(8) Uani 1 1 d . . . . .
H40 H 0.2593 0.6057 0.7372 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3942(3) 0.5827(3) 0.7699(2) 0.0242(9) Uani 1 1 d . . . . .
H41 H 0.4151 0.6268 0.8215 0.029 Uiso 1 1 calc R U . . .
C42 C 0.4576(3) 0.5312(3) 0.7461(2) 0.0216(8) Uani 1 1 d . . . . .
C43 C 0.4207(3) 0.4685(3) 0.6704(2) 0.0280(9) Uani 1 1 d . . . . .
H43 H 0.4605 0.4309 0.6512 0.034 Uiso 1 1 calc R U . . .
C44 C 0.3270(3) 0.4592(3) 0.6221(2) 0.0238(8) Uani 1 1 d . . . . .
H44 H 0.3041 0.4148 0.5705 0.029 Uiso 1 1 calc R U . . .
C45 C 0.5622(3) 0.5485(3) 0.8022(3) 0.0281(9) Uani 1 1 d . . . . .
C46 C 0.6216(3) 0.6454(3) 0.8126(3) 0.0400(12) Uani 1 1 d . . . . .
H46A H 0.6265 0.6488 0.7609 0.060 Uiso 1 1 calc R U . . .
H46B H 0.6884 0.6583 0.8494 0.060 Uiso 1 1 calc R U . . .
H46C H 0.5879 0.6909 0.8342 0.060 Uiso 1 1 calc R U . . .
C47 C 0.5549(4) 0.5435(4) 0.8832(3) 0.0462(13) Uani 1 1 d . . . . .
H47A H 0.5253 0.5917 0.9064 0.069 Uiso 1 1 calc R U . . .
H47B H 0.6215 0.5524 0.9188 0.069 Uiso 1 1 calc R U . . .
H47C H 0.5133 0.4831 0.8762 0.069 Uiso 1 1 calc R U . . .
C48 C 0.6146(3) 0.4771(3) 0.7689(3) 0.0420(13) Uani 1 1 d . . . . .
H48A H 0.5731 0.4151 0.7574 0.063 Uiso 1 1 calc R U . . .
H48B H 0.6785 0.4860 0.8082 0.063 Uiso 1 1 calc R U . . .
H48C H 0.6257 0.4843 0.7199 0.063 Uiso 1 1 calc R U . . .
C50 C -0.0654(3) 0.2209(3) 0.2745(3) 0.0392(12) Uani 1 1 d . . . . .
H50 H -0.1266 0.2375 0.2700 0.047 Uiso 1 1 calc R U . . .
C51 C -0.0646(3) 0.1418(3) 0.2194(3) 0.0446(14) Uani 1 1 d . . . . .
H51 H -0.1245 0.1061 0.1788 0.053 Uiso 1 1 calc R U . . .
C52 C 0.0195(3) 0.1137(3) 0.2217(2) 0.0267(9) Uani 1 1 d . . . . .
C53 C 0.1017(4) 0.1729(4) 0.2798(3) 0.065(2) Uani 1 1 d . . . . .
H53 H 0.1643 0.1594 0.2835 0.078 Uiso 1 1 calc R U . . .
C54 C 0.0968(3) 0.2513(4) 0.3332(3) 0.0570(18) Uani 1 1 d . . . . .
H54 H 0.1565 0.2902 0.3721 0.068 Uiso 1 1 calc R U . . .
C55 C 0.0205(3) 0.0240(3) 0.1621(3) 0.0430(13) Uani 1 1 d D U . . .
C56 C -0.0588(6) 0.0021(6) 0.0839(4) 0.103(4) Uani 0.881(7) 1 d D U P B 1
H56A H -0.1232 0.0018 0.0933 0.155 Uiso 0.881(7) 1 calc R U P B 1
H56B H -0.0429 0.0489 0.0590 0.155 Uiso 0.881(7) 1 calc R U P B 1
H56C H -0.0620 -0.0585 0.0487 0.155 Uiso 0.881(7) 1 calc R U P B 1
C57 C -0.0072(7) -0.0554(5) 0.1961(5) 0.088(3) Uani 0.881(7) 1 d D U P B 1
H57A H -0.0727 -0.0580 0.2036 0.132 Uiso 0.881(7) 1 calc R U P B 1
H57B H -0.0086 -0.1141 0.1588 0.132 Uiso 0.881(7) 1 calc R U P B 1
H57C H 0.0425 -0.0440 0.2473 0.132 Uiso 0.881(7) 1 calc R U P B 1
C58 C 0.1195(4) 0.0254(4) 0.1517(4) 0.0506(18) Uani 0.881(7) 1 d D U P B 1
H58A H 0.1688 0.0398 0.2037 0.076 Uiso 0.881(7) 1 calc R U P B 1
H58B H 0.1181 -0.0351 0.1172 0.076 Uiso 0.881(7) 1 calc R U P B 1
H58C H 0.1372 0.0723 0.1274 0.076 Uiso 0.881(7) 1 calc R U P B 1
C60 C -0.1725(3) 0.3668(3) 0.6603(2) 0.0298(10) Uani 1 1 d . . . . .
H60 H -0.1551 0.4318 0.6842 0.036 Uiso 1 1 calc R U . . .
C61 C -0.2269(4) 0.3134(3) 0.6918(3) 0.0338(10) Uani 1 1 d . . . . .
H61 H -0.2446 0.3421 0.7372 0.041 Uiso 1 1 calc R U . . .
C62 C -0.2565(3) 0.2185(3) 0.6587(3) 0.0328(10) Uani 1 1 d . . . . .
C63 C -0.2218(4) 0.1829(3) 0.5960(3) 0.0398(12) Uani 1 1 d . . . . .
H63 H -0.2356 0.1181 0.5726 0.048 Uiso 1 1 calc R U . . .
C64 C -0.1675(3) 0.2404(3) 0.5671(3) 0.0321(10) Uani 1 1 d . . . . .
H64 H -0.1466 0.2133 0.5230 0.039 Uiso 1 1 calc R U . . .
C65 C -0.3187(4) 0.1578(3) 0.6924(3) 0.0480(12) Uani 1 1 d D U . . .
C66 C -0.4080(11) 0.1901(13) 0.7047(11) 0.057(4) Uani 0.594(5) 1 d D U P C 1
H66A H -0.3872 0.2557 0.7359 0.085 Uiso 0.594(5) 1 calc R U P C 1
H66B H -0.4554 0.1808 0.6529 0.085 Uiso 0.594(5) 1 calc R U P C 1
H66C H -0.4396 0.1549 0.7332 0.085 Uiso 0.594(5) 1 calc R U P C 1
C67 C -0.2488(13) 0.1670(10) 0.7763(8) 0.058(4) Uani 0.594(5) 1 d D U P C 1
H67A H -0.1898 0.1464 0.7702 0.087 Uiso 0.594(5) 1 calc R U P C 1
H67B H -0.2287 0.2315 0.8103 0.087 Uiso 0.594(5) 1 calc R U P C 1
H67C H -0.2845 0.1289 0.8008 0.087 Uiso 0.594(5) 1 calc R U P C 1
C68 C -0.3491(13) 0.0559(8) 0.6440(9) 0.090(5) Uani 0.594(5) 1 d D U P C 1
H68A H -0.2901 0.0360 0.6365 0.135 Uiso 0.594(5) 1 calc R U P C 1
H68B H -0.3804 0.0202 0.6723 0.135 Uiso 0.594(5) 1 calc R U P C 1
H68C H -0.3962 0.0461 0.5920 0.135 Uiso 0.594(5) 1 calc R U P C 1
C4A C 0.6939(5) 0.3733(4) 0.9376(4) 0.0552(15) Uiso 1 1 d . . . . .
C3A C 0.6052(5) 0.3368(5) 0.9524(4) 0.078(2) Uiso 1 1 d . . . . .
H3AA H 0.5508 0.3110 0.9022 0.117 Uiso 1 1 calc R U . . .
H3AB H 0.5889 0.3860 0.9891 0.117 Uiso 1 1 calc R U . . .
H3AC H 0.6147 0.2884 0.9762 0.117 Uiso 1 1 calc R U . . .
N2A N 0.7611(6) 0.3971(5) 0.9202(4) 0.099(2) Uiso 1 1 d . . . . .
C17A C 0.6075(12) 0.6659(14) 0.5618(9) 0.070(5) Uani 0.417(11) 1 d D U P A 2
H17D H 0.5965 0.6239 0.5922 0.105 Uiso 0.417(11) 1 calc R U P A 2
H17E H 0.6118 0.6313 0.5101 0.105 Uiso 0.417(11) 1 calc R U P A 2
H17F H 0.6695 0.7137 0.5913 0.105 Uiso 0.417(11) 1 calc R U P A 2
C18A C 0.5304(17) 0.7765(10) 0.5026(8) 0.076(5) Uani 0.417(11) 1 d D U P A 2
H18D H 0.4721 0.8016 0.4974 0.113 Uiso 0.417(11) 1 calc R U P A 2
H18E H 0.5907 0.8269 0.5308 0.113 Uiso 0.417(11) 1 calc R U P A 2
H18F H 0.5330 0.7444 0.4496 0.113 Uiso 0.417(11) 1 calc R U P A 2
C16A C 0.4280(9) 0.6331(10) 0.5033(7) 0.046(3) Uani 0.417(11) 1 d D U P A 2
H16D H 0.3715 0.6603 0.4944 0.069 Uiso 0.417(11) 1 calc R U P A 2
H16E H 0.4334 0.5987 0.4519 0.069 Uiso 0.417(11) 1 calc R U P A 2
H16F H 0.4181 0.5913 0.5340 0.069 Uiso 0.417(11) 1 calc R U P A 2
C56A C -0.0776(18) -0.044(2) 0.123(2) 0.054(8) Uani 0.119(7) 1 d D U P B 2
H56D H -0.0701 -0.0992 0.0861 0.080 Uiso 0.119(7) 1 calc R U P B 2
H56E H -0.1031 -0.0617 0.1635 0.080 Uiso 0.119(7) 1 calc R U P B 2
H56F H -0.1242 -0.0173 0.0935 0.080 Uiso 0.119(7) 1 calc R U P B 2
C57A C 0.103(2) -0.016(2) 0.202(2) 0.048(8) Uani 0.119(7) 1 d D U P B 2
H57D H 0.1656 0.0322 0.2266 0.073 Uiso 0.119(7) 1 calc R U P B 2
H57E H 0.0840 -0.0385 0.2428 0.073 Uiso 0.119(7) 1 calc R U P B 2
H57F H 0.1116 -0.0670 0.1617 0.073 Uiso 0.119(7) 1 calc R U P B 2
C58A C 0.058(3) 0.064(3) 0.100(2) 0.068(9) Uani 0.119(7) 1 d D U P B 2
H58D H 0.1226 0.1089 0.1277 0.102 Uiso 0.119(7) 1 calc R U P B 2
H58E H 0.0645 0.0139 0.0582 0.102 Uiso 0.119(7) 1 calc R U P B 2
H58F H 0.0100 0.0945 0.0770 0.102 Uiso 0.119(7) 1 calc R U P B 2
C66A C -0.3915(15) 0.2124(16) 0.7235(14) 0.048(5) Uani 0.406(5) 1 d D U P C 2
H66D H -0.4328 0.2271 0.6798 0.072 Uiso 0.406(5) 1 calc R U P C 2
H66E H -0.4341 0.1745 0.7438 0.072 Uiso 0.406(5) 1 calc R U P C 2
H66F H -0.3528 0.2696 0.7663 0.072 Uiso 0.406(5) 1 calc R U P C 2
C68A C -0.3860(13) 0.0689(9) 0.6235(9) 0.047(4) Uani 0.406(5) 1 d D U P C 2
H68D H -0.4269 0.0863 0.5814 0.071 Uiso 0.406(5) 1 calc R U P C 2
H68E H -0.3441 0.0326 0.6017 0.071 Uiso 0.406(5) 1 calc R U P C 2
H68F H -0.4291 0.0321 0.6442 0.071 Uiso 0.406(5) 1 calc R U P C 2
C67A C -0.255(2) 0.1347(13) 0.7576(10) 0.053(5) Uani 0.406(5) 1 d D U P C 2
H67D H -0.2972 0.0960 0.7777 0.080 Uiso 0.406(5) 1 calc R U P C 2
H67E H -0.2102 0.1014 0.7374 0.080 Uiso 0.406(5) 1 calc R U P C 2
H67F H -0.2164 0.1915 0.8007 0.080 Uiso 0.406(5) 1 calc R U P C 2
N7 N 0.7024(10) 0.9416(9) 1.4068(8) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C3 C 0.6795(14) 0.9948(11) 1.3802(10) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C4 C 0.6626(12) 1.0730(10) 1.3561(9) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
H4A H 0.6229 1.0519 1.2999 0.174 Uiso 0.594(5) 1 calc R U P C 1
H4B H 0.7265 1.1143 1.3634 0.174 Uiso 0.594(5) 1 calc R U P C 1
H4C H 0.6270 1.1060 1.3885 0.174 Uiso 0.594(5) 1 calc R U P C 1
N8 N 0.7459(15) 1.0364(14) 1.3756(12) 0.116(2) Uiso 0.406(5) 1 d D U P C -2
C1 C 0.8053(16) 1.0060(17) 1.4001(13) 0.116(2) Uiso 0.406(5) 1 d D U P C -2
C2 C 0.8977(15) 0.9998(16) 1.4509(13) 0.116(2) Uiso 0.406(5) 1 d D U P C -2
H2A H 0.8953 0.9351 1.4451 0.174 Uiso 0.406(5) 1 calc R U P C -2
H2B H 0.9064 1.0337 1.5064 0.174 Uiso 0.406(5) 1 calc R U P C -2
H2C H 0.9536 1.0266 1.4351 0.174 Uiso 0.406(5) 1 calc R U P C -2
N9 N 1.1987(10) 1.0587(10) 1.3950(8) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C5 C 1.1419(11) 1.0730(12) 1.4263(10) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
C6 C 1.0587(11) 1.0881(11) 1.4555(9) 0.116(2) Uiso 0.594(5) 1 d D U P C 1
H6A H 0.9990 1.0388 1.4223 0.174 Uiso 0.594(5) 1 calc R U P C 1
H6B H 1.0472 1.1475 1.4531 0.174 Uiso 0.594(5) 1 calc R U P C 1
H6C H 1.0737 1.0880 1.5106 0.174 Uiso 0.594(5) 1 calc R U P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.5962(2) . ?
Re1 Re2 2.6012(2) 2_677 ?
Re1 Re3 2.6074(2) . ?
Re1 Mo2 2.6012(2) 2_677 ?
Re1 Mo3 2.6090(2) 2_677 ?
Re1 S1 2.4178(9) . ?
Re1 S2 2.4155(9) . ?
Re1 S3 2.4174(9) . ?
Re1 S4 2.4192(9) . ?
Re1 N1 2.227(3) . ?
Re2 Re1 2.6012(2) 2_677 ?
Re2 Re3 2.6031(2) 2_677 ?
Re2 Mo1 2.6012(2) 2_677 ?
Re2 Mo3 2.6031(2) 2_677 ?
Re2 S1 2.4258(9) 2_677 ?
Re2 S2 2.4295(9) . ?
Re2 S3 2.4212(9) . ?
Re2 S4 2.4295(9) 2_677 ?
Re2 N2 2.205(3) . ?
Re3 Re1 2.6090(2) 2_677 ?
Re3 Re2 2.6031(2) 2_677 ?
Re3 Mo2 2.6031(2) 2_677 ?
Re3 S1 2.4234(9) . ?
Re3 S2 2.4242(9) . ?
Re3 S3 2.4262(9) 2_677 ?
Re3 S4 2.4335(9) 2_677 ?
Re3 N3 2.229(3) . ?
Re4 Re5 2.6013(2) 2_566 ?
Re4 Re5 2.6000(2) . ?
Re4 Re6 2.6036(2) 2_566 ?
Re4 Mo5 2.6013(2) 2_566 ?
Re4 Mo6 2.6036(2) 2_566 ?
Re4 S5 2.4225(9) . ?
Re4 S6 2.4240(9) . ?
Re4 S7 2.4219(9) . ?
Re4 S8 2.4259(9) . ?
Re4 N4 2.212(3) . ?
Re5 Re4 2.6013(2) 2_566 ?
Re5 Re6 2.6063(2) . ?
Re5 Re6 2.6106(3) 2_566 ?
Re5 Mo4 2.6013(2) 2_566 ?
Re5 S5 2.4329(9) 2_566 ?
Re5 S6 2.4130(9) . ?
Re5 S7 2.4250(9) . ?
Re5 S8 2.4260(9) 2_566 ?
Re5 N6 2.222(3) . ?
Re6 Re4 2.6036(2) 2_566 ?
Re6 Re5 2.6106(3) 2_566 ?
Re6 Mo4 2.6036(2) 2_566 ?
Re6 S5 2.4184(9) . ?
Re6 S6 2.4289(9) . ?
Re6 S7 2.4238(9) 2_566 ?
Re6 S8 2.4233(9) 2_566 ?
Re6 N5 2.231(3) . ?
S1 Re2 2.4258(9) 2_677 ?
S1 Mo2 2.4258(9) 2_677 ?
S3 Re3 2.4262(9) 2_677 ?
S3 Mo3 2.4262(9) 2_677 ?
S4 Re2 2.4295(9) 2_677 ?
S4 Re3 2.4334(9) 2_677 ?
S4 Mo2 2.4295(9) 2_677 ?
S4 Mo3 2.4334(9) 2_677 ?
S5 Re5 2.4329(9) 2_566 ?
S5 Mo5 2.4329(9) 2_566 ?
S7 Re6 2.4238(9) 2_566 ?
S7 Mo6 2.4238(9) 2_566 ?
S8 Re5 2.4261(9) 2_566 ?
S8 Re6 2.4233(9) 2_566 ?
S8 Mo5 2.4261(9) 2_566 ?
S8 Mo6 2.4233(9) 2_566 ?
N1 C10 1.341(5) . ?
N1 C14 1.339(5) . ?
N2 C20 1.347(5) . ?
N2 C24 1.335(5) . ?
N3 C30 1.331(5) . ?
N3 C34 1.331(5) . ?
N4 C40 1.341(5) . ?
N4 C44 1.337(5) . ?
N5 C60 1.339(5) . ?
N5 C64 1.331(5) . ?
N6 C50 1.318(5) . ?
N6 C54 1.318(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(6) . ?
C12 C13 1.382(6) . ?
C12 C15 1.530(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.495(10) . ?
C15 C17 1.525(10) . ?
C15 C18 1.525(9) . ?
C15 C17A 1.487(12) . ?
C15 C18A 1.521(13) . ?
C15 C16A 1.527(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.370(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(5) . ?
C22 C23 1.382(6) . ?
C22 C25 1.518(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.534(6) . ?
C25 C27 1.519(6) . ?
C25 C28 1.548(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.371(6) . ?
C32 C33 1.386(6) . ?
C32 C35 1.538(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.488(8) . ?
C35 C37 1.567(8) . ?
C35 C38 1.495(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.377(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(5) . ?
C42 C43 1.379(6) . ?
C42 C45 1.531(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.536(6) . ?
C45 C47 1.533(6) . ?
C45 C48 1.530(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.376(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.352(6) . ?
C52 C53 1.363(6) . ?
C52 C55 1.535(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.374(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.508(7) . ?
C55 C57 1.559(9) . ?
C55 C58 1.478(7) . ?
C55 C56A 1.486(18) . ?
C55 C57A 1.553(18) . ?
C55 C58A 1.585(19) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C61 1.371(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.385(6) . ?
C62 C63 1.383(6) . ?
C62 C65 1.534(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.504(13) . ?
C65 C67 1.571(12) . ?
C65 C68 1.523(11) . ?
C65 C66A 1.580(14) . ?
C65 C68A 1.567(13) . ?
C65 C67A 1.482(14) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C4A C3A 1.419(9) . ?
C4A N2A 1.121(8) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57A H57D 0.9800 . ?
C57A H57E 0.9800 . ?
C57A H57F 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 0.9800 . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 0.9800 . ?
C67A H67D 0.9800 . ?
C67A H67E 0.9800 . ?
C67A H67F 0.9800 . ?
N7 C3 1.126(8) . ?
C3 C4 1.441(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N8 C1 1.106(9) . ?
C1 C2 1.460(9) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N9 C5 1.126(8) . ?
C5 C6 1.455(8) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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 89.805(7) . 2_677 ?
Re2 Re1 Re3 59.971(7) 2_677 . ?
Re2 Re1 Re3 60.066(6) . . ?
Re2 Re1 Mo2 89.8 . 2_677 ?
Re2 Re1 Mo3 60.013(6) . 2_677 ?
Re2 Re1 Mo3 59.983(7) 2_677 2_677 ?
Re3 Re1 Mo3 90.2 . 2_677 ?
Mo2 Re1 Re2 0.0 2_677 2_677 ?
Mo2 Re1 Re3 59.971(7) 2_677 . ?
Mo2 Re1 Mo3 59.983(7) 2_677 2_677 ?
S1 Re1 Re2 117.55(2) . . ?
S1 Re1 Re2 57.67(2) . 2_677 ?
S1 Re1 Re3 57.52(2) . . ?
S1 Re1 Mo2 57.67(2) . 2_677 ?
S1 Re1 Mo3 117.63(2) . 2_677 ?
S1 Re1 S4 89.74(3) . . ?
S2 Re1 Re2 57.86(2) . . ?
S2 Re1 Re2 117.50(2) . 2_677 ?
S2 Re1 Re3 57.56(2) . . ?
S2 Re1 Mo2 117.50(2) . 2_677 ?
S2 Re1 Mo3 117.85(2) . 2_677 ?
S2 Re1 S1 89.69(3) . . ?
S2 Re1 S3 90.01(3) . . ?
S2 Re1 S4 174.38(3) . . ?
S3 Re1 Re2 117.52(2) . 2_677 ?
S3 Re1 Re2 57.62(2) . . ?
S3 Re1 Re3 117.66(2) . . ?
S3 Re1 Mo2 117.52(2) . 2_677 ?
S3 Re1 Mo3 57.57(2) . 2_677 ?
S3 Re1 S1 174.10(3) . . ?
S3 Re1 S4 89.98(3) . . ?
S4 Re1 Re2 57.75(2) . 2_677 ?
S4 Re1 Re2 117.72(2) . . ?
S4 Re1 Re3 117.70(2) . . ?
S4 Re1 Mo2 57.75(2) . 2_677 ?
S4 Re1 Mo3 57.74(2) . 2_677 ?
N1 Re1 Re2 134.75(8) . . ?
N1 Re1 Re2 135.44(8) . 2_677 ?
N1 Re1 Re3 135.00(8) . . ?
N1 Re1 Mo2 135.44(8) . 2_677 ?
N1 Re1 Mo3 134.78(8) . 2_677 ?
N1 Re1 S1 93.26(8) . . ?
N1 Re1 S2 92.69(8) . . ?
N1 Re1 S3 92.64(8) . . ?
N1 Re1 S4 92.92(8) . . ?
Re1 Re2 Re1 90.196(7) . 2_677 ?
Re1 Re2 Re3 60.238(6) . 2_677 ?
Re1 Re2 Re3 60.134(7) 2_677 2_677 ?
Re1 Re2 Mo1 90.2 . 2_677 ?
Re1 Re2 Mo3 60.238(6) . 2_677 ?
Re1 Re2 Mo3 60.134(7) 2_677 2_677 ?
Mo1 Re2 Re1 0.0 2_677 2_677 ?
Mo1 Re2 Re3 60.134(7) 2_677 2_677 ?
Mo1 Re2 Mo3 60.134(7) 2_677 2_677 ?
Mo3 Re2 Re3 0.0 2_677 2_677 ?
S1 Re2 Re1 57.37(2) 2_677 2_677 ?
S1 Re2 Re1 117.69(2) 2_677 . ?
S1 Re2 Re3 57.49(2) 2_677 2_677 ?
S1 Re2 Mo1 57.37(2) 2_677 2_677 ?
S1 Re2 Mo3 57.49(2) 2_677 2_677 ?
S1 Re2 S2 173.85(3) 2_677 . ?
S1 Re2 S4 89.31(3) 2_677 2_677 ?
S2 Re2 Re1 117.57(2) . 2_677 ?
S2 Re2 Re1 57.34(2) . . ?
S2 Re2 Re3 117.55(2) . 2_677 ?
S2 Re2 Mo1 117.57(2) . 2_677 ?
S2 Re2 Mo3 117.55(2) . 2_677 ?
S3 Re2 Re1 57.48(2) . . ?
S3 Re2 Re1 117.71(2) . 2_677 ?
S3 Re2 Re3 57.61(2) . 2_677 ?
S3 Re2 Mo1 117.71(2) . 2_677 ?
S3 Re2 Mo3 57.61(2) . 2_677 ?
S3 Re2 S1 90.17(3) . 2_677 ?
S3 Re2 S2 89.59(3) . . ?
S3 Re2 S4 174.10(3) . 2_677 ?
S4 Re2 Re1 117.83(2) 2_677 . ?
S4 Re2 Re1 57.36(2) 2_677 2_677 ?
S4 Re2 Re3 117.48(2) 2_677 2_677 ?
S4 Re2 Mo1 57.36(2) 2_677 2_677 ?
S4 Re2 Mo3 117.48(2) 2_677 2_677 ?
S4 Re2 S2 90.30(3) 2_677 . ?
N2 Re2 Re1 135.80(8) . 2_677 ?
N2 Re2 Re1 134.01(8) . . ?
N2 Re2 Re3 134.50(8) . 2_677 ?
N2 Re2 Mo1 135.80(8) . 2_677 ?
N2 Re2 Mo3 134.50(8) . 2_677 ?
N2 Re2 S1 93.47(8) . 2_677 ?
N2 Re2 S2 92.68(8) . . ?
N2 Re2 S3 92.12(8) . . ?
N2 Re2 S4 93.77(8) . 2_677 ?
Re1 Re3 Re1 89.778(7) . 2_677 ?
Re2 Re3 Re1 59.753(6) . . ?
Re2 Re3 Re1 59.861(6) . 2_677 ?
Re2 Re3 Re1 59.750(7) 2_677 2_677 ?
Re2 Re3 Re1 59.896(6) 2_677 . ?
Re2 Re3 Re2 89.582(7) 2_677 . ?
Mo2 Re3 Re1 59.896(6) 2_677 . ?
Mo2 Re3 Re1 59.750(7) 2_677 2_677 ?
Mo2 Re3 Re2 0.0 2_677 2_677 ?
Mo2 Re3 Re2 89.6 2_677 . ?
S1 Re3 Re1 117.29(2) . 2_677 ?
S1 Re3 Re1 57.31(2) . . ?
S1 Re3 Re2 57.58(2) . 2_677 ?
S1 Re3 Re2 117.03(2) . . ?
S1 Re3 Mo2 57.58(2) . 2_677 ?
S1 Re3 S2 89.35(3) . . ?
S1 Re3 S3 90.11(3) . 2_677 ?
S1 Re3 S4 173.32(3) . 2_677 ?
S2 Re3 Re1 117.47(2) . 2_677 ?
S2 Re3 Re1 57.24(2) . . ?
S2 Re3 Re2 117.11(2) . 2_677 ?
S2 Re3 Re2 57.65(2) . . ?
S2 Re3 Mo2 117.11(2) . 2_677 ?
S2 Re3 S3 173.42(3) . 2_677 ?
S2 Re3 S4 90.33(3) . 2_677 ?
S3 Re3 Re1 57.24(2) 2_677 2_677 ?
S3 Re3 Re1 117.28(2) 2_677 . ?
S3 Re3 Re2 57.43(2) 2_677 2_677 ?
S3 Re3 Re2 117.07(2) 2_677 . ?
S3 Re3 Mo2 57.43(2) 2_677 2_677 ?
S3 Re3 S4 89.44(3) 2_677 2_677 ?
S4 Re3 Re1 117.26(2) 2_677 . ?
S4 Re3 Re1 57.21(2) 2_677 2_677 ?
S4 Re3 Re2 57.55(2) 2_677 . ?
S4 Re3 Re2 116.93(2) 2_677 2_677 ?
S4 Re3 Mo2 116.93(2) 2_677 2_677 ?
N3 Re3 Re1 134.78(8) . . ?
N3 Re3 Re1 135.44(8) . 2_677 ?
N3 Re3 Re2 135.04(9) . . ?
N3 Re3 Re2 135.38(9) . 2_677 ?
N3 Re3 Mo2 135.38(9) . 2_677 ?
N3 Re3 S1 93.20(9) . . ?
N3 Re3 S2 92.86(9) . . ?
N3 Re3 S3 93.71(9) . 2_677 ?
N3 Re3 S4 93.49(9) . 2_677 ?
Re5 Re4 Re5 90.171(7) . 2_566 ?
Re5 Re4 Re6 60.224(7) . 2_566 ?
Re5 Re4 Re6 60.100(6) 2_566 2_566 ?
Re5 Re4 Mo5 90.2 . 2_566 ?
Re5 Re4 Mo6 60.100(6) 2_566 2_566 ?
Re5 Re4 Mo6 60.224(7) . 2_566 ?
Mo5 Re4 Re5 0.0 2_566 2_566 ?
Mo5 Re4 Re6 60.100(6) 2_566 2_566 ?
Mo5 Re4 Mo6 60.100(6) 2_566 2_566 ?
Mo6 Re4 Re6 0.0 2_566 2_566 ?
S5 Re4 Re5 117.43(2) . . ?
S5 Re4 Re5 57.80(2) . 2_566 ?
S5 Re4 Re6 117.86(2) . 2_566 ?
S5 Re4 Mo5 57.80(2) . 2_566 ?
S5 Re4 Mo6 117.86(2) . 2_566 ?
S5 Re4 S6 89.82(3) . . ?
S5 Re4 S8 90.21(3) . . ?
S6 Re4 Re5 57.28(2) . . ?
S6 Re4 Re5 117.76(2) . 2_566 ?
S6 Re4 Re6 117.48(2) . 2_566 ?
S6 Re4 Mo5 117.76(2) . 2_566 ?
S6 Re4 Mo6 117.48(2) . 2_566 ?
S6 Re4 S8 174.04(3) . . ?
S7 Re4 Re5 117.60(2) . 2_566 ?
S7 Re4 Re5 57.62(2) . . ?
S7 Re4 Re6 57.54(2) . 2_566 ?
S7 Re4 Mo5 117.60(2) . 2_566 ?
S7 Re4 Mo6 57.54(2) . 2_566 ?
S7 Re4 S5 174.13(3) . . ?
S7 Re4 S6 89.56(3) . . ?
S7 Re4 S8 89.80(3) . . ?
S8 Re4 Re5 57.58(2) . 2_566 ?
S8 Re4 Re5 117.67(2) . . ?
S8 Re4 Re6 57.48(2) . 2_566 ?
S8 Re4 Mo5 57.58(2) . 2_566 ?
S8 Re4 Mo6 57.48(2) . 2_566 ?
N4 Re4 Re5 136.70(8) . . ?
N4 Re4 Re5 133.12(8) . 2_566 ?
N4 Re4 Re6 133.96(8) . 2_566 ?
N4 Re4 Mo5 133.12(8) . 2_566 ?
N4 Re4 Mo6 133.96(8) . 2_566 ?
N4 Re4 S5 92.26(8) . . ?
N4 Re4 S6 94.88(8) . . ?
N4 Re4 S7 93.61(8) . . ?
N4 Re4 S8 91.07(8) . . ?
Re4 Re5 Re4 89.829(7) . 2_566 ?
Re4 Re5 Re6 60.062(7) . . ?
Re4 Re5 Re6 59.956(6) . 2_566 ?
Re4 Re5 Re6 59.990(7) 2_566 2_566 ?
Re4 Re5 Re6 59.994(6) 2_566 . ?
Re4 Re5 Mo4 89.8 . 2_566 ?
Re6 Re5 Re6 90.172(8) . 2_566 ?
Mo4 Re5 Re4 0.0 2_566 2_566 ?
Mo4 Re5 Re6 59.994(6) 2_566 . ?
Mo4 Re5 Re6 59.990(7) 2_566 2_566 ?
S5 Re5 Re4 117.09(2) 2_566 . ?
S5 Re5 Re4 57.41(2) 2_566 2_566 ?
S5 Re5 Re6 117.37(2) 2_566 . ?
S5 Re5 Re6 57.18(2) 2_566 2_566 ?
S5 Re5 Mo4 57.41(2) 2_566 2_566 ?
S6 Re5 Re4 57.69(2) . . ?
S6 Re5 Re4 117.69(2) . 2_566 ?
S6 Re5 Re6 117.63(2) . 2_566 ?
S6 Re5 Re6 57.73(2) . . ?
S6 Re5 Mo4 117.69(2) . 2_566 ?
S6 Re5 S5 173.80(3) . 2_566 ?
S6 Re5 S7 89.75(3) . . ?
S6 Re5 S8 89.97(3) . 2_566 ?
S7 Re5 Re4 57.50(2) . . ?
S7 Re5 Re4 117.36(2) . 2_566 ?
S7 Re5 Re6 117.53(2) . . ?
S7 Re5 Re6 57.40(2) . 2_566 ?
S7 Re5 Mo4 117.36(2) . 2_566 ?
S7 Re5 S5 89.65(3) . 2_566 ?
S7 Re5 S8 173.82(3) . 2_566 ?
S8 Re5 Re4 57.58(2) 2_566 2_566 ?
S8 Re5 Re4 117.46(2) 2_566 . ?
S8 Re5 Re6 57.44(2) 2_566 . ?
S8 Re5 Re6 117.54(2) 2_566 2_566 ?
S8 Re5 Mo4 57.58(2) 2_566 2_566 ?
S8 Re5 S5 89.96(3) 2_566 2_566 ?
N6 Re5 Re4 134.79(8) . . ?
N6 Re5 Re4 135.36(8) . 2_566 ?
N6 Re5 Re6 136.09(8) . 2_566 ?
N6 Re5 Re6 133.74(8) . . ?
N6 Re5 Mo4 135.36(8) . 2_566 ?
N6 Re5 S5 94.37(8) . 2_566 ?
N6 Re5 S6 91.83(8) . . ?
N6 Re5 S7 93.74(8) . . ?
N6 Re5 S8 92.44(8) . 2_566 ?
Re4 Re6 Re4 89.657(8) 2_566 . ?
Re4 Re6 Re5 59.849(6) . . ?
Re4 Re6 Re5 59.829(6) . 2_566 ?
Re4 Re6 Re5 59.908(6) 2_566 . ?
Re4 Re6 Re5 59.821(7) 2_566 2_566 ?
Re5 Re6 Re5 89.830(8) . 2_566 ?
Mo4 Re6 Re4 0.0 2_566 2_566 ?
Mo4 Re6 Re4 89.7 2_566 . ?
Mo4 Re6 Re5 59.908(6) 2_566 . ?
Mo4 Re6 Re5 59.821(7) 2_566 2_566 ?
S5 Re6 Re4 117.49(2) . 2_566 ?
S5 Re6 Re4 57.51(2) . . ?
S5 Re6 Re5 57.71(2) . 2_566 ?
S5 Re6 Re5 117.34(2) . . ?
S5 Re6 Mo4 117.49(2) . 2_566 ?
S5 Re6 S6 89.80(3) . . ?
S5 Re6 S7 90.02(3) . 2_566 ?
S5 Re6 S8 173.85(3) . 2_566 ?
S6 Re6 Re4 57.44(2) . . ?
S6 Re6 Re4 117.01(2) . 2_566 ?
S6 Re6 Re5 57.14(2) . . ?
S6 Re6 Re5 117.22(2) . 2_566 ?
S6 Re6 Mo4 117.01(2) . 2_566 ?
S7 Re6 Re4 117.24(2) 2_566 . ?
S7 Re6 Re4 57.46(2) 2_566 2_566 ?
S7 Re6 Re5 57.45(2) 2_566 2_566 ?
S7 Re6 Re5 117.34(2) 2_566 . ?
S7 Re6 Mo4 57.46(2) 2_566 2_566 ?
S7 Re6 S6 173.36(3) 2_566 . ?
S8 Re6 Re4 117.35(2) 2_566 . ?
S8 Re6 Re4 57.57(2) 2_566 2_566 ?
S8 Re6 Re5 117.36(2) 2_566 2_566 ?
S8 Re6 Re5 57.54(2) 2_566 . ?
S8 Re6 Mo4 57.57(2) 2_566 2_566 ?
S8 Re6 S6 89.66(3) 2_566 . ?
S8 Re6 S7 89.81(3) 2_566 2_566 ?
N5 Re6 Re4 136.11(8) . . ?
N5 Re6 Re4 134.23(8) . 2_566 ?
N5 Re6 Re5 134.32(8) . 2_566 ?
N5 Re6 Re5 135.83(8) . . ?
N5 Re6 Mo4 134.23(8) . 2_566 ?
N5 Re6 S5 93.15(8) . . ?
N5 Re6 S6 94.63(8) . . ?
N5 Re6 S7 92.01(8) . 2_566 ?
N5 Re6 S8 93.00(8) . 2_566 ?
Re1 S1 Re2 64.96(2) . 2_677 ?
Re1 S1 Re3 65.17(2) . . ?
Re1 S1 Mo2 64.96(2) . 2_677 ?
Re3 S1 Re2 64.93(2) . 2_677 ?
Re3 S1 Mo2 64.93(2) . 2_677 ?
Mo2 S1 Re2 0.0 2_677 2_677 ?
Re1 S2 Re2 64.80(2) . . ?
Re1 S2 Re3 65.20(2) . . ?
Re3 S2 Re2 64.90(2) . . ?
Re1 S3 Re2 64.90(2) . . ?
Re1 S3 Re3 65.18(2) . 2_677 ?
Re1 S3 Mo3 65.18(2) . 2_677 ?
Re2 S3 Re3 64.96(2) . 2_677 ?
Re2 S3 Mo3 64.96(2) . 2_677 ?
Mo3 S3 Re3 0.0 2_677 2_677 ?
Re1 S4 Re2 64.89(2) . 2_677 ?
Re1 S4 Re3 65.05(2) . 2_677 ?
Re1 S4 Mo2 64.89(2) . 2_677 ?
Re1 S4 Mo3 65.05(2) . 2_677 ?
Re2 S4 Re3 64.76(2) 2_677 2_677 ?
Re2 S4 Mo3 64.76(2) 2_677 2_677 ?
Mo2 S4 Re2 0.0 2_677 2_677 ?
Mo2 S4 Re3 64.76(2) 2_677 2_677 ?
Mo2 S4 Mo3 64.76(2) 2_677 2_677 ?
Mo3 S4 Re3 0.0 2_677 2_677 ?
Re4 S5 Re5 64.79(2) . 2_566 ?
Re4 S5 Mo5 64.79(2) . 2_566 ?
Re6 S5 Re4 65.13(2) . . ?
Re6 S5 Re5 65.11(2) . 2_566 ?
Re6 S5 Mo5 65.11(2) . 2_566 ?
Mo5 S5 Re5 0.0 2_566 2_566 ?
Re4 S6 Re6 64.95(2) . . ?
Re5 S6 Re4 65.03(2) . . ?
Re5 S6 Re6 65.13(2) . . ?
Re4 S7 Re5 64.88(2) . . ?
Re4 S7 Re6 65.00(2) . 2_566 ?
Re4 S7 Mo6 65.00(2) . 2_566 ?
Re6 S7 Re5 65.15(2) 2_566 . ?
Mo6 S7 Re5 65.15(2) 2_566 . ?
Mo6 S7 Re6 0.0 2_566 2_566 ?
Re4 S8 Re5 64.84(2) . 2_566 ?
Re4 S8 Mo5 64.84(2) . 2_566 ?
Re5 S8 Mo5 0.000(8) 2_566 2_566 ?
Re6 S8 Re4 64.95(2) 2_566 . ?
Re6 S8 Re5 65.02(2) 2_566 2_566 ?
Re6 S8 Mo5 65.02(2) 2_566 2_566 ?
Mo6 S8 Re4 64.95(2) 2_566 . ?
Mo6 S8 Re5 65.02(2) 2_566 2_566 ?
Mo6 S8 Re6 0.0 2_566 2_566 ?
Mo6 S8 Mo5 65.02(2) 2_566 2_566 ?
C10 N1 Re1 121.7(2) . . ?
C14 N1 Re1 122.2(3) . . ?
C14 N1 C10 116.1(3) . . ?
C20 N2 Re2 120.7(3) . . ?
C24 N2 Re2 122.5(2) . . ?
C24 N2 C20 116.6(3) . . ?
C30 N3 Re3 122.1(3) . . ?
C30 N3 C34 116.0(3) . . ?
C34 N3 Re3 121.9(3) . . ?
C40 N4 Re4 120.5(2) . . ?
C44 N4 Re4 122.9(2) . . ?
C44 N4 C40 116.6(3) . . ?
C60 N5 Re6 121.2(3) . . ?
C64 N5 Re6 122.6(3) . . ?
C64 N5 C60 116.1(4) . . ?
C50 N6 Re5 122.7(3) . . ?
C50 N6 C54 114.8(4) . . ?
C54 N6 Re5 122.5(3) . . ?
N1 C10 H10 118.2 . . ?
N1 C10 C11 123.6(4) . . ?
C11 C10 H10 118.2 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C15 122.0(4) . . ?
C13 C12 C11 115.5(3) . . ?
C13 C12 C15 122.6(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
N1 C14 C13 123.3(4) . . ?
N1 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
C16 C15 C12 110.7(5) . . ?
C16 C15 C17 110.8(9) . . ?
C16 C15 C18 108.1(7) . . ?
C17 C15 C12 107.8(5) . . ?
C17 C15 C18 106.5(7) . . ?
C18 C15 C12 112.8(5) . . ?
C17A C15 C12 107.5(6) . . ?
C17A C15 C18A 115.2(12) . . ?
C17A C15 C16A 108.1(10) . . ?
C18A C15 C12 107.5(6) . . ?
C18A C15 C16A 107.3(10) . . ?
C16A C15 C12 111.2(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C20 H20 118.6 . . ?
N2 C20 C21 122.9(4) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(4) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C25 119.4(3) . . ?
C23 C22 C21 115.1(4) . . ?
C23 C22 C25 125.5(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
N2 C24 C23 122.6(4) . . ?
N2 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C22 C25 C26 109.3(4) . . ?
C22 C25 C27 111.8(4) . . ?
C22 C25 C28 107.8(4) . . ?
C26 C25 C28 109.0(4) . . ?
C27 C25 C26 109.9(4) . . ?
C27 C25 C28 109.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C30 H30 118.3 . . ?
N3 C30 C31 123.4(4) . . ?
C31 C30 H30 118.3 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C33 115.2(4) . . ?
C31 C32 C35 121.4(4) . . ?
C33 C32 C35 123.4(4) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 H33 119.5 . . ?
N3 C34 C33 123.5(4) . . ?
N3 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
C32 C35 C37 109.7(4) . . ?
C36 C35 C32 109.3(4) . . ?
C36 C35 C37 105.4(5) . . ?
C36 C35 C38 114.3(5) . . ?
C38 C35 C32 111.7(4) . . ?
C38 C35 C37 106.1(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C40 H40 118.3 . . ?
N4 C40 C41 123.4(3) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C45 119.8(3) . . ?
C43 C42 C41 115.7(3) . . ?
C43 C42 C45 124.5(3) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.2(4) . . ?
C44 C43 H43 119.4 . . ?
N4 C44 C43 122.8(4) . . ?
N4 C44 H44 118.6 . . ?
C43 C44 H44 118.6 . . ?
C42 C45 C46 108.3(3) . . ?
C42 C45 C47 109.2(4) . . ?
C47 C45 C46 109.3(4) . . ?
C48 C45 C42 111.2(3) . . ?
C48 C45 C46 109.8(4) . . ?
C48 C45 C47 109.1(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C50 H50 117.9 . . ?
N6 C50 C51 124.2(4) . . ?
C51 C50 H50 117.9 . . ?
C50 C51 H51 119.3 . . ?
C52 C51 C50 121.4(4) . . ?
C52 C51 H51 119.3 . . ?
C51 C52 C53 114.0(4) . . ?
C51 C52 C55 121.8(4) . . ?
C53 C52 C55 124.2(4) . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.1(4) . . ?
C54 C53 H53 119.0 . . ?
N6 C54 C53 123.3(4) . . ?
N6 C54 H54 118.4 . . ?
C53 C54 H54 118.4 . . ?
C52 C55 C57 107.4(5) . . ?
C52 C55 C57A 109.4(14) . . ?
C52 C55 C58A 99.6(17) . . ?
C56 C55 C52 110.7(4) . . ?
C56 C55 C57 106.5(6) . . ?
C58 C55 C52 112.4(4) . . ?
C58 C55 C56 112.0(5) . . ?
C58 C55 C57 107.6(5) . . ?
C56A C55 C52 115.0(17) . . ?
C56A C55 C57A 113.4(14) . . ?
C56A C55 C58A 111.2(14) . . ?
C57A C55 C58A 107.1(13) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C60 H60 118.4 . . ?
N5 C60 C61 123.2(4) . . ?
C61 C60 H60 118.4 . . ?
C60 C61 H61 119.4 . . ?
C60 C61 C62 121.2(4) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C65 121.9(4) . . ?
C63 C62 C61 115.1(4) . . ?
C63 C62 C65 123.0(4) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(4) . . ?
C64 C63 H63 119.6 . . ?
N5 C64 C63 123.6(4) . . ?
N5 C64 H64 118.2 . . ?
C63 C64 H64 118.2 . . ?
C62 C65 C67 105.6(8) . . ?
C62 C65 C66A 107.5(12) . . ?
C62 C65 C68A 109.4(8) . . ?
C66 C65 C62 112.7(10) . . ?
C66 C65 C67 107.6(9) . . ?
C66 C65 C68 110.5(9) . . ?
C68 C65 C62 113.5(8) . . ?
C68 C65 C67 106.4(7) . . ?
C68A C65 C66A 106.2(10) . . ?
C67A C65 C62 111.6(13) . . ?
C67A C65 C66A 110.5(12) . . ?
C67A C65 C68A 111.4(9) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N2A C4A C3A 174.6(8) . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C4A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C15 C18A H18D 109.5 . . ?
C15 C18A H18E 109.5 . . ?
C15 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C55 C56A H56D 109.5 . . ?
C55 C56A H56E 109.5 . . ?
C55 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C55 C57A H57D 109.5 . . ?
C55 C57A H57E 109.5 . . ?
C55 C57A H57F 109.5 . . ?
H57D C57A H57E 109.5 . . ?
H57D C57A H57F 109.5 . . ?
H57E C57A H57F 109.5 . . ?
C55 C58A H58D 109.5 . . ?
C55 C58A H58E 109.5 . . ?
C55 C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C65 C66A H66D 109.5 . . ?
C65 C66A H66E 109.5 . . ?
C65 C66A H66F 109.5 . . ?
H66D C66A H66E 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65 C68A H68D 109.5 . . ?
C65 C68A H68E 109.5 . . ?
C65 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C65 C67A H67D 109.5 . . ?
C65 C67A H67E 109.5 . . ?
C65 C67A H67F 109.5 . . ?
H67D C67A H67E 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
N7 C3 C4 171(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N8 C1 C2 159(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N9 C5 C6 171.9(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_lap704
_database_code_depnum_ccdc_archive 'CCDC 2310121'
loop_
_audit_author_name
_audit_author_address
'T.S. Sukhikh'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2023-11-24 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H54 Mo2 N6 Re4 S8'
_chemical_formula_sum            'C42 H54 Mo2 N6 Re4 S8'
_chemical_formula_weight         1836.07
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
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'

_cell_length_a                   14.2615(4)
_cell_length_b                   14.2615(4)
_cell_length_c                   24.4091(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4964.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.525
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    10.578
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0778 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.7800.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            120331
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.537
_diffrn_reflns_theta_min         2.620
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2939
_reflns_number_total             4144
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.968
_refine_diff_density_min         -1.603
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0218
_refine_ls_restrained_S_all      1.055
_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)+(0.0075P)²+34.8585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0445
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Re1, Mo1}
{Re2, Mo2}
3. Restrained distances
 C24-C23
 1.55 with sigma of 0.02
 C25-C24
 1.55 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Re1) = Uanis(Mo1)
Uanis(Re2) = Uanis(Mo2)
Uanis(C17) = Uanis(C17A)
5. Others
 1*[Sof(Re1)+Sof(Mo1)+Sof(C17)+Sof(H17A)+Sof(H17B)+Sof(H17C)+Sof(C17A)+
 Sof(H17D)+Sof(H17E)+Sof(H17F)+Sof(H16A)+Sof(H16B)+Sof(H16C)+Sof(H16D)]+0.5*
 [Sof(Re2)+Sof(Mo2)]=1 with esd of 0.0001
 Sof(Mo1)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(Re1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H16A)=Sof(H16B)=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)
6.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C16A(H16A,H16B), C16A(H16C,H16D)
6.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C25(H25A,H25B,H25C)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.43423(2) 0.63886(2) 0.12473(2) 0.01301(4) Uani 0.6476(7) 1 d . . P . .
Re2 Re 0.5000 0.7500 0.20028(2) 0.01278(6) Uani 0.7048(13) 2 d S T P . .
Mo1 Mo 0.43423(2) 0.63886(2) 0.12473(2) 0.01301(4) Uani 0.3524(7) 1 d . . P . .
Mo2 Mo 0.5000 0.7500 0.20028(2) 0.01278(6) Uani 0.2952(13) 2 d S T P . .
S1 S 0.54301(6) 0.58595(6) 0.05518(3) 0.01715(16) Uani 1 1 d . . . . .
S2 S 0.54192(6) 0.58523(6) 0.19530(3) 0.01752(16) Uani 1 1 d . . . . .
N1 N 0.35363(18) 0.50511(19) 0.12336(14) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.5000 0.7500 0.29101(15) 0.0189(7) Uani 1 2 d S T P . .
C11 C 0.3166(3) 0.4687(3) 0.16895(17) 0.0319(9) Uani 1 1 d . . . . .
H11 H 0.3207 0.5040 0.2019 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2728(3) 0.3825(3) 0.17059(18) 0.0384(11) Uani 1 1 d . . . . .
H12 H 0.2472 0.3598 0.2040 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2660(3) 0.3287(3) 0.1231(2) 0.0306(8) Uani 1 1 d . . . . .
C14 C 0.3027(3) 0.3668(3) 0.07626(17) 0.0250(8) Uani 1 1 d . . . . .
H14 H 0.2990 0.3330 0.0428 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3451(2) 0.4541(3) 0.07726(15) 0.0217(7) Uani 1 1 d . . . . .
H15 H 0.3691 0.4790 0.0440 0.026 Uiso 1 1 calc R U . . .
C17 C 0.2273(6) 0.1808(5) 0.1758(3) 0.0455(17) Uani 0.6476(7) 1 d . . P A 1
H17A H 0.1958 0.1200 0.1720 0.068 Uiso 0.6476(7) 1 calc R U P A 1
H17B H 0.2934 0.1708 0.1850 0.068 Uiso 0.6476(7) 1 calc R U P A 1
H17C H 0.1971 0.2169 0.2050 0.068 Uiso 0.6476(7) 1 calc R U P A 1
C17A C 0.1468(11) 0.2249(9) 0.0894(6) 0.0455(17) Uani 0.3524(7) 1 d . . P A 2
H17D H 0.1208 0.1614 0.0919 0.068 Uiso 0.3524(7) 1 calc R U P A 2
H17E H 0.0986 0.2706 0.0996 0.068 Uiso 0.3524(7) 1 calc R U P A 2
H17F H 0.1675 0.2369 0.0518 0.068 Uiso 0.3524(7) 1 calc R U P A 2
C21 C 0.4255(3) 0.7809(3) 0.31957(15) 0.0232(7) Uani 1 1 d . . . . .
H21 H 0.3725 0.8037 0.3001 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4233(3) 0.7809(3) 0.37608(18) 0.0341(9) Uani 1 1 d . . . . .
H22 H 0.3688 0.8022 0.3947 0.041 Uiso 1 1 calc R U . . .
C23 C 0.5000 0.7500 0.4058(2) 0.0373(13) Uani 1 2 d DS T P . .
C24 C 0.5180(11) 0.743(3) 0.4683(3) 0.046(4) Uani 0.5 1 d D . P B -1
H24A H 0.5383 0.6785 0.4777 0.056 Uiso 0.5 1 calc R U P B -1
H24B H 0.5686 0.7868 0.4790 0.056 Uiso 0.5 1 calc R U P B -1
C25 C 0.4297(8) 0.7665(11) 0.4986(4) 0.071(4) Uani 0.5 1 d D . P B -1
H25A H 0.4410 0.7620 0.5381 0.106 Uiso 0.5 1 calc R U P B -1
H25B H 0.4103 0.8305 0.4894 0.106 Uiso 0.5 1 calc R U P B -1
H25C H 0.3801 0.7225 0.4882 0.106 Uiso 0.5 1 calc R U P B -1
C16A C 0.2205(4) 0.2328(3) 0.1238(3) 0.0512(13) Uani 1 1 d . . . . .
H16A H 0.1533 0.2404 0.1145 0.061 Uiso 0.6476(7) 1 calc R U P A 1
H16B H 0.2494 0.1943 0.0945 0.061 Uiso 0.6476(7) 1 calc R U P A 1
H16C H 0.2680 0.1852 0.1137 0.061 Uiso 0.3524(7) 1 calc R U P A 2
H16D H 0.1992 0.2189 0.1615 0.061 Uiso 0.3524(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Re1 2.6047(2) 14_565 ?
Re1 Re1 2.6047(2) 16_655 ?
Re1 Re2 2.6062(2) . ?
Re1 Re2 2.5970(2) 14_565 ?
Re1 Mo1 2.6047(2) 16_655 ?
Re1 Mo1 2.6047(2) 14_565 ?
Re1 Mo2 2.5970(2) 14_565 ?
Re1 S1 2.4156(9) 14_565 ?
Re1 S1 2.4203(9) . ?
Re1 S2 2.4269(9) 14_565 ?
Re1 S2 2.4311(9) . ?
Re1 N1 2.227(3) . ?
Re2 Re1 2.5971(2) 14_565 ?
Re2 Re1 2.5971(2) 16_655 ?
Re2 Re1 2.6062(2) 3_665 ?
Re2 Mo1 2.5971(2) 16_655 ?
Re2 Mo1 2.5971(2) 14_565 ?
Re2 Mo1 2.6062(2) 3_665 ?
Re2 S1 2.4223(8) 14_565 ?
Re2 S1 2.4223(8) 16_655 ?
Re2 S2 2.4278(8) 3_665 ?
Re2 S2 2.4277(8) . ?
Re2 N2 2.215(4) . ?
S1 Re1 2.4156(9) 16_655 ?
S1 Re2 2.4224(8) 14_565 ?
S1 Mo1 2.4156(9) 16_655 ?
S1 Mo2 2.4224(8) 14_565 ?
S2 Re1 2.4270(9) 16_655 ?
S2 Mo1 2.4270(9) 16_655 ?
N1 C11 1.337(5) . ?
N1 C15 1.346(5) . ?
N2 C21 1.345(4) . ?
N2 C21 1.345(4) 3_665 ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.394(6) . ?
C13 C14 1.369(6) . ?
C13 C16A 1.513(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C16A 1.474(9) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A C16A 1.348(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(5) . ?
C23 C22 1.385(5) 3_665 ?
C23 C24 1.550(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.500(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?

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 Re1 Re1 90.0 16_655 14_565 ?
Re1 Re1 Re2 59.787(5) 16_655 . ?
Re1 Re1 Re2 59.786(5) 14_565 . ?
Re1 Re1 Mo1 0.000(10) 14_565 14_565 ?
Re1 Re1 Mo1 90.0 16_655 14_565 ?
Re2 Re1 Re1 60.135(5) 14_565 14_565 ?
Re2 Re1 Re1 60.136(5) 14_565 16_655 ?
Re2 Re1 Re2 89.865(8) 14_565 . ?
Re2 Re1 Mo1 60.136(5) 14_565 16_655 ?
Re2 Re1 Mo1 60.135(5) 14_565 14_565 ?
Mo1 Re1 Re1 0.0 16_655 16_655 ?
Mo1 Re1 Re1 90.0 16_655 14_565 ?
Mo1 Re1 Re2 59.787(5) 16_655 . ?
Mo1 Re1 Re2 59.786(5) 14_565 . ?
Mo1 Re1 Mo1 90.0 16_655 14_565 ?
Mo2 Re1 Re1 60.136(5) 14_565 16_655 ?
Mo2 Re1 Re1 60.135(5) 14_565 14_565 ?
Mo2 Re1 Re2 89.9 14_565 . ?
Mo2 Re1 Re2 0.0 14_565 14_565 ?
Mo2 Re1 Mo1 60.135(5) 14_565 14_565 ?
Mo2 Re1 Mo1 60.136(5) 14_565 16_655 ?
S1 Re1 Re1 57.50(2) 14_565 14_565 ?
S1 Re1 Re1 117.30(2) 14_565 16_655 ?
S1 Re1 Re1 57.32(2) . 16_655 ?
S1 Re1 Re1 117.69(2) . 14_565 ?
S1 Re1 Re2 57.61(2) . 14_565 ?
S1 Re1 Re2 117.60(2) 14_565 14_565 ?
S1 Re1 Re2 57.53(2) 14_565 . ?
S1 Re1 Re2 117.08(2) . . ?
S1 Re1 Mo1 117.69(2) . 14_565 ?
S1 Re1 Mo1 57.32(2) . 16_655 ?
S1 Re1 Mo1 57.50(2) 14_565 14_565 ?
S1 Re1 Mo1 117.30(2) 14_565 16_655 ?
S1 Re1 Mo2 57.61(2) . 14_565 ?
S1 Re1 Mo2 117.60(2) 14_565 14_565 ?
S1 Re1 S1 173.74(3) 14_565 . ?
S1 Re1 S2 90.33(3) . 14_565 ?
S1 Re1 S2 89.86(3) 14_565 14_565 ?
S1 Re1 S2 89.50(3) 14_565 . ?
S1 Re1 S2 89.66(3) . . ?
S2 Re1 Re1 117.27(2) . 14_565 ?
S2 Re1 Re1 57.65(2) 14_565 14_565 ?
S2 Re1 Re1 117.77(2) 14_565 16_655 ?
S2 Re1 Re1 57.50(2) . 16_655 ?
S2 Re1 Re2 117.41(2) 14_565 . ?
S2 Re1 Re2 57.50(2) . . ?
S2 Re1 Re2 57.68(2) 14_565 14_565 ?
S2 Re1 Re2 117.60(2) . 14_565 ?
S2 Re1 Mo1 57.65(2) 14_565 14_565 ?
S2 Re1 Mo1 117.27(2) . 14_565 ?
S2 Re1 Mo1 57.50(2) . 16_655 ?
S2 Re1 Mo1 117.77(2) 14_565 16_655 ?
S2 Re1 Mo2 57.68(2) 14_565 14_565 ?
S2 Re1 Mo2 117.60(2) . 14_565 ?
S2 Re1 S2 173.99(3) 14_565 . ?
N1 Re1 Re1 134.54(7) . 14_565 ?
N1 Re1 Re1 135.46(7) . 16_655 ?
N1 Re1 Re2 134.30(9) . 14_565 ?
N1 Re1 Re2 135.83(9) . . ?
N1 Re1 Mo1 134.54(7) . 14_565 ?
N1 Re1 Mo1 135.46(7) . 16_655 ?
N1 Re1 Mo2 134.30(9) . 14_565 ?
N1 Re1 S1 93.05(8) . . ?
N1 Re1 S1 93.19(8) . 14_565 ?
N1 Re1 S2 93.86(8) . . ?
N1 Re1 S2 92.15(8) . 14_565 ?
Re1 Re2 Re1 60.078(4) 14_565 3_665 ?
Re1 Re2 Re1 90.336(10) 14_565 16_655 ?
Re1 Re2 Re1 60.078(4) 16_655 3_665 ?
Re1 Re2 Mo1 90.336(10) 14_565 16_655 ?
Re1 Re2 Mo1 60.078(4) 14_565 3_665 ?
Re1 Re2 Mo1 60.078(4) 16_655 3_665 ?
Re1 Re2 Mo1 0.000(7) 3_665 3_665 ?
Re1 Re2 Mo1 0.000(7) 14_565 14_565 ?
Mo1 Re2 Re1 60.1 14_565 3_665 ?
Mo1 Re2 Re1 90.3 14_565 16_655 ?
Mo1 Re2 Re1 60.1 16_655 3_665 ?
Mo1 Re2 Re1 0.0 16_655 16_655 ?
Mo1 Re2 Mo1 90.336(10) 14_565 16_655 ?
Mo1 Re2 Mo1 60.078(4) 16_655 3_665 ?
Mo1 Re2 Mo1 60.078(4) 14_565 3_665 ?
S1 Re2 Re1 117.34(2) 16_655 14_565 ?
S1 Re2 Re1 57.28(2) 16_655 3_665 ?
S1 Re2 Re1 57.53(2) 14_565 14_565 ?
S1 Re2 Re1 117.34(2) 14_565 16_655 ?
S1 Re2 Re1 57.53(2) 16_655 16_655 ?
S1 Re2 Re1 117.56(2) 14_565 3_665 ?
S1 Re2 Mo1 57.53(2) 16_655 16_655 ?
S1 Re2 Mo1 57.53(2) 14_565 14_565 ?
S1 Re2 Mo1 117.34(2) 16_655 14_565 ?
S1 Re2 Mo1 117.56(2) 14_565 3_665 ?
S1 Re2 Mo1 57.28(2) 16_655 3_665 ?
S1 Re2 Mo1 117.34(2) 14_565 16_655 ?
S1 Re2 S1 173.69(4) 14_565 16_655 ?
S1 Re2 S2 90.26(3) 16_655 . ?
S1 Re2 S2 89.43(3) 16_655 3_665 ?
S1 Re2 S2 89.43(3) 14_565 . ?
S1 Re2 S2 90.26(3) 14_565 3_665 ?
S2 Re2 Re1 117.68(2) 3_665 16_655 ?
S2 Re2 Re1 117.69(2) . 3_665 ?
S2 Re2 Re1 117.68(2) . 14_565 ?
S2 Re2 Re1 57.64(2) . 16_655 ?
S2 Re2 Re1 57.62(2) 3_665 3_665 ?
S2 Re2 Re1 57.64(2) 3_665 14_565 ?
S2 Re2 Mo1 57.64(2) 3_665 14_565 ?
S2 Re2 Mo1 57.64(2) . 16_655 ?
S2 Re2 Mo1 117.68(2) . 14_565 ?
S2 Re2 Mo1 57.62(2) 3_665 3_665 ?
S2 Re2 Mo1 117.69(2) . 3_665 ?
S2 Re2 Mo1 117.68(2) 3_665 16_655 ?
S2 Re2 S2 174.26(4) . 3_665 ?
N2 Re2 Re1 135.034(5) . 3_665 ?
N2 Re2 Re1 134.832(5) . 14_565 ?
N2 Re2 Re1 134.832(5) . 16_655 ?
N2 Re2 Mo1 134.832(5) . 14_565 ?
N2 Re2 Mo1 134.832(5) . 16_655 ?
N2 Re2 Mo1 135.034(5) . 3_665 ?
N2 Re2 S1 93.16(2) . 16_655 ?
N2 Re2 S1 93.16(2) . 14_565 ?
N2 Re2 S2 92.87(2) . . ?
N2 Re2 S2 92.87(2) . 3_665 ?
Re1 S1 Re1 65.18(2) 16_655 . ?
Re1 S1 Re2 64.86(2) . 14_565 ?
Re1 S1 Re2 65.19(2) 16_655 14_565 ?
Re1 S1 Mo2 65.19(2) 16_655 14_565 ?
Re1 S1 Mo2 64.86(2) . 14_565 ?
Mo1 S1 Re1 65.2 16_655 . ?
Mo1 S1 Re1 0.0 16_655 16_655 ?
Mo1 S1 Re2 65.19(2) 16_655 14_565 ?
Mo1 S1 Mo2 65.19(2) 16_655 14_565 ?
Mo2 S1 Re2 0.0 14_565 14_565 ?
Re1 S2 Re1 64.84(2) 16_655 . ?
Re1 S2 Re2 64.68(2) 16_655 . ?
Re2 S2 Re1 64.88(2) . . ?
Mo1 S2 Re1 0.0 16_655 16_655 ?
Mo1 S2 Re1 64.8 16_655 . ?
Mo1 S2 Re2 64.68(2) 16_655 . ?
C11 N1 Re1 121.6(3) . . ?
C11 N1 C15 116.8(3) . . ?
C15 N1 Re1 121.5(2) . . ?
C21 N2 Re2 121.2(2) . . ?
C21 N2 Re2 121.2(2) 3_665 . ?
C21 N2 C21 117.6(4) . 3_665 ?
N1 C11 H11 118.3 . . ?
N1 C11 C12 123.3(4) . . ?
C12 C11 H11 118.3 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C16A 121.2(4) . . ?
C14 C13 C12 116.7(3) . . ?
C14 C13 C16A 122.1(4) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 122.8(3) . . ?
N1 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16A C17 H17A 109.5 . . ?
C16A C17 H17B 109.5 . . ?
C16A C17 H17C 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
N2 C21 H21 118.8 . . ?
N2 C21 C22 122.4(4) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C22 116.8(5) 3_665 . ?
C22 C23 C24 131.9(6) . . ?
C22 C23 C24 111.3(5) 3_665 . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 C23 109.4(8) . . ?
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 . . ?
C13 C16A H16A 108.3 . . ?
C13 C16A H16B 108.3 . . ?
C13 C16A H16C 108.8 . . ?
C13 C16A H16D 108.8 . . ?
C17 C16A C13 115.9(5) . . ?
C17 C16A H16A 108.3 . . ?
C17 C16A H16B 108.3 . . ?
C17A C16A C13 113.8(7) . . ?
C17A C16A H16C 108.8 . . ?
C17A C16A H16D 108.8 . . ?
H16A C16A H16B 107.4 . . ?
H16C C16A H16D 107.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
