#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:05:55 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229254 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045365.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7045365
loop_
_publ_author_name
'Muravieva, Viktoria K.'
'Gayfulin, Yakov M.'
'Ryzhikov, Maxim R.'
'Novozhilov, Igor N.'
'Samsonenko, Denis G.'
'Piryazev, Dmitry A.'
'Yanshole, Vadim V.'
'Naumov, Nikolay G.'
_publ_section_title
;
 Mixed-metal clusters with a {Re₃Mo₃Se₈}
 core: from a polymeric solid to soluble species with multiple redox
 transitions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3366
_journal_page_last               3377
_journal_paper_doi               10.1039/c7dt03571c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C6 Mo3 N6 Re3 Se8, 4(C24 H20 P), 2(C2 H3 N)'
_chemical_formula_sum            'C106 H86 Mo3 N8 P4 Re3 Se8'
_chemical_formula_weight         3073.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-23 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.0425(8)
_cell_angle_beta                 95.9443(9)
_cell_angle_gamma                101.6537(8)
_cell_formula_units_Z            1
_cell_length_a                   12.3663(3)
_cell_length_b                   13.1230(3)
_cell_length_c                   16.9407(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.29
_cell_volume                     2484.45(10)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36510
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.647
_diffrn_reflns_theta_min         1.708
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.054
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_description       block
_exptl_crystal_F_000             1461
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         14100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0093P)²+3.3432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11603
_reflns_number_total             14100
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c7dt03571c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045364--7045367.cif.'
_cod_database_code               7045365
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.766
_exptl_absorpt_special_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.7241.
The λ/2 correction factor is 0.0015.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Re1 Re 1.62233(2) 1.43626(2) 0.48336(2) 0.01318(3) Uani 0.5 1 d . . P
Re2 Re 1.46484(2) 1.43020(2) 0.57786(2) 0.01535(4) Uani 0.5 1 d . . P
Re3 Re 1.40826(2) 1.37403(2) 0.40981(2) 0.01232(3) Uani 0.5 1 d . . P
Mo1 Mo 1.62233(2) 1.43626(2) 0.48336(2) 0.01318(3) Uani 0.5 1 d . . P
Mo2 Mo 1.46484(2) 1.43020(2) 0.57786(2) 0.01535(4) Uani 0.5 1 d . . P
Mo3 Mo 1.40826(2) 1.37403(2) 0.40981(2) 0.01232(3) Uani 0.5 1 d . . P
Se1 Se 1.56412(2) 1.38766(2) 0.32407(2) 0.01706(6) Uani 1 1 d . . .
Se2 Se 1.73935(2) 1.62670(2) 0.49686(2) 0.01838(6) Uani 1 1 d . . .
Se3 Se 1.67352(2) 1.49434(2) 0.64414(2) 0.01761(6) Uani 1 1 d . . .
Se4 Se 1.49383(2) 1.25168(2) 0.47170(2) 0.01778(6) Uani 1 1 d . . .
N1 N 1.2523(2) 1.1471(2) 0.24954(16) 0.0286(6) Uani 1 1 d . . .
N2 N 1.4127(3) 1.3193(2) 0.72349(17) 0.0337(7) Uani 1 1 d . . .
N3 N 1.8305(2) 1.3107(2) 0.45560(17) 0.0282(6) Uani 1 1 d . . .
C1 C 1.3057(2) 1.2263(2) 0.30533(18) 0.0209(6) Uani 1 1 d . . .
C2 C 1.4295(3) 1.3557(2) 0.67171(18) 0.0223(6) Uani 1 1 d . . .
C3 C 1.7596(2) 1.3564(2) 0.46560(17) 0.0205(6) Uani 1 1 d . . .
P1 P 0.99308(6) 0.77621(6) 0.29174(4) 0.01621(14) Uani 1 1 d . . .
C1A C 0.9464(2) 0.7712(2) 0.18652(17) 0.0182(5) Uani 1 1 d . . .
C2A C 0.8344(3) 0.7686(2) 0.16193(19) 0.0246(6) Uani 1 1 d . . .
H2A H 0.7847 0.7725 0.2015 0.030 Uiso 1 1 calc R U .
C3A C 0.7957(3) 0.7601(3) 0.0797(2) 0.0291(7) Uani 1 1 d . . .
H3A H 0.7193 0.7578 0.0627 0.035 Uiso 1 1 calc R U .
C3AA C 1.1985(2) 0.9214(2) 0.30937(18) 0.0209(6) Uani 1 1 d . . .
H3AA H 1.1559 0.9615 0.2872 0.025 Uiso 1 1 calc R U .
C4A C 0.8682(3) 0.7550(2) 0.02208(19) 0.0250(6) Uani 1 1 d . . .
H4A H 0.8416 0.7506 -0.0340 0.030 Uiso 1 1 calc R U .
C5A C 0.9786(3) 0.7565(2) 0.04577(18) 0.0233(6) Uani 1 1 d . . .
H5A H 1.0276 0.7523 0.0058 0.028 Uiso 1 1 calc R U .
C6A C 1.0187(2) 0.7639(2) 0.12782(18) 0.0202(6) Uani 1 1 d . . .
H6A H 1.0947 0.7641 0.1438 0.024 Uiso 1 1 calc R U .
C7A C 0.9420(2) 0.6401(2) 0.29529(17) 0.0182(5) Uani 1 1 d . . .
C8A C 0.8652(3) 0.5566(2) 0.22667(19) 0.0269(7) Uani 1 1 d . . .
H8A H 0.8448 0.5692 0.1758 0.032 Uiso 1 1 calc R U .
C9A C 0.8185(3) 0.4550(3) 0.2328(2) 0.0308(7) Uani 1 1 d . . .
H9A H 0.7646 0.3985 0.1865 0.037 Uiso 1 1 calc R U .
C10A C 0.8499(3) 0.4357(2) 0.3057(2) 0.0282(7) Uani 1 1 d . . .
H10A H 0.8185 0.3653 0.3090 0.034 Uiso 1 1 calc R U .
C11A C 0.9270(3) 0.5181(2) 0.37410(19) 0.0248(6) Uani 1 1 d . . .
H11A H 0.9487 0.5043 0.4241 0.030 Uiso 1 1 calc R U .
C12A C 0.9725(2) 0.6209(2) 0.36933(18) 0.0221(6) Uani 1 1 d . . .
H12A H 1.0243 0.6782 0.4165 0.027 Uiso 1 1 calc R U .
C13A C 1.1439(2) 0.8212(2) 0.31726(17) 0.0172(5) Uani 1 1 d . . .
C14A C 1.2078(2) 0.7614(2) 0.34668(17) 0.0203(6) Uani 1 1 d . . .
H14A H 1.1720 0.6928 0.3510 0.024 Uiso 1 1 calc R U .
C15A C 1.3240(3) 0.8014(3) 0.36987(19) 0.0251(6) Uani 1 1 d . . .
H15A H 1.3674 0.7597 0.3893 0.030 Uiso 1 1 calc R U .
C16A C 1.3764(3) 0.9020(2) 0.36472(19) 0.0255(6) Uani 1 1 d . . .
H16A H 1.4555 0.9304 0.3824 0.031 Uiso 1 1 calc R U .
C17A C 1.3137(3) 0.9613(2) 0.33377(19) 0.0244(6) Uani 1 1 d . . .
H17A H 1.3501 1.0297 0.3294 0.029 Uiso 1 1 calc R U .
C18A C 0.9293(2) 0.8723(2) 0.36394(17) 0.0182(5) Uani 1 1 d . . .
C19A C 0.8421(3) 0.8304(2) 0.39876(18) 0.0238(6) Uani 1 1 d . . .
H19A H 0.8202 0.7525 0.3881 0.029 Uiso 1 1 calc R U .
C20A C 0.7867(3) 0.9034(3) 0.44955(19) 0.0301(7) Uani 1 1 d . . .
H20A H 0.7276 0.8752 0.4740 0.036 Uiso 1 1 calc R U .
C21A C 0.8176(3) 1.0157(3) 0.46419(19) 0.0296(7) Uani 1 1 d . . .
H21A H 0.7792 1.0649 0.4984 0.035 Uiso 1 1 calc R U .
C22A C 0.9048(3) 1.0583(3) 0.4293(2) 0.0294(7) Uani 1 1 d . . .
H22A H 0.9257 1.1361 0.4396 0.035 Uiso 1 1 calc R U .
C23A C 0.9606(3) 0.9869(2) 0.3797(2) 0.0266(7) Uani 1 1 d . . .
H23A H 1.0205 1.0157 0.3561 0.032 Uiso 1 1 calc R U .
P2 P 1.39851(6) 0.80820(6) 0.05533(4) 0.01654(14) Uani 1 1 d . . .
C1B C 1.4799(2) 0.7416(2) -0.01859(17) 0.0185(6) Uani 1 1 d . . .
C2B C 1.4637(3) 0.6256(2) -0.05144(19) 0.0251(6) Uani 1 1 d . . .
H2B H 1.4099 0.5798 -0.0334 0.030 Uiso 1 1 calc R U .
C3B C 1.5260(3) 0.5770(3) -0.1103(2) 0.0311(7) Uani 1 1 d . . .
H3B H 1.5154 0.4979 -0.1324 0.037 Uiso 1 1 calc R U .
C4B C 1.6031(3) 0.6433(3) -0.13696(19) 0.0290(7) Uani 1 1 d . . .
H4B H 1.6447 0.6093 -0.1781 0.035 Uiso 1 1 calc R U .
C5B C 1.6209(3) 0.7587(3) -0.10471(18) 0.0247(6) Uani 1 1 d . . .
H5B H 1.6747 0.8037 -0.1233 0.030 Uiso 1 1 calc R U .
C6B C 1.5598(2) 0.8083(2) -0.04511(18) 0.0215(6) Uani 1 1 d . . .
H6B H 1.5722 0.8876 -0.0223 0.026 Uiso 1 1 calc R U .
C7B C 1.3059(2) 0.7013(2) 0.07726(18) 0.0189(6) Uani 1 1 d . . .
C8B C 1.2155(2) 0.6305(2) 0.01197(19) 0.0238(6) Uani 1 1 d . . .
H8B H 1.2006 0.6443 -0.0391 0.029 Uiso 1 1 calc R U .
C9B C 1.1478(3) 0.5399(3) 0.0226(2) 0.0299(7) Uani 1 1 d . . .
H9B H 1.0873 0.4904 -0.0219 0.036 Uiso 1 1 calc R U .
C10B C 1.1678(3) 0.5212(2) 0.0978(2) 0.0308(7) Uani 1 1 d . . .
H10B H 1.1205 0.4595 0.1049 0.037 Uiso 1 1 calc R U .
C11B C 1.2561(3) 0.5918(2) 0.1621(2) 0.0284(7) Uani 1 1 d . . .
H11B H 1.2688 0.5791 0.2138 0.034 Uiso 1 1 calc R U .
C12B C 1.3272(3) 0.6815(2) 0.15217(19) 0.0239(6) Uani 1 1 d . . .
H12B H 1.3894 0.7287 0.1961 0.029 Uiso 1 1 calc R U .
C13B C 1.3125(2) 0.8743(2) 0.00721(18) 0.0198(6) Uani 1 1 d . . .
C14B C 1.2427(3) 0.9318(2) 0.0556(2) 0.0255(6) Uani 1 1 d . . .
H14B H 1.2446 0.9389 0.1135 0.031 Uiso 1 1 calc R U .
C15B C 1.1708(3) 0.9781(3) 0.0182(2) 0.0332(8) Uani 1 1 d . . .
H15B H 1.1238 1.0176 0.0507 0.040 Uiso 1 1 calc R U .
C16B C 1.1675(3) 0.9669(3) -0.0660(2) 0.0347(8) Uani 1 1 d . . .
H16B H 1.1178 0.9985 -0.0912 0.042 Uiso 1 1 calc R U .
C17B C 1.2359(3) 0.9100(3) -0.1140(2) 0.0318(7) Uani 1 1 d . . .
H17B H 1.2331 0.9027 -0.1720 0.038 Uiso 1 1 calc R U .
C18B C 1.3085(3) 0.8636(2) -0.07766(19) 0.0240(6) Uani 1 1 d . . .
H18B H 1.3555 0.8245 -0.1106 0.029 Uiso 1 1 calc R U .
C19B C 1.4923(2) 0.9076(2) 0.15051(17) 0.0186(5) Uani 1 1 d . . .
C20B C 1.4874(2) 1.0189(2) 0.18643(18) 0.0205(6) Uani 1 1 d . . .
H20B H 1.4340 1.0457 0.1600 0.025 Uiso 1 1 calc R U .
C21B C 1.5616(3) 1.0899(2) 0.26138(19) 0.0272(7) Uani 1 1 d . . .
H21B H 1.5587 1.1660 0.2861 0.033 Uiso 1 1 calc R U .
C22B C 1.6391(3) 1.0521(2) 0.30043(19) 0.0276(7) Uani 1 1 d . . .
H22B H 1.6895 1.1018 0.3516 0.033 Uiso 1 1 calc R U .
C23B C 1.6437(3) 0.9414(2) 0.26503(19) 0.0279(7) Uani 1 1 d . . .
H23B H 1.6968 0.9150 0.2922 0.033 Uiso 1 1 calc R U .
C24B C 1.5711(2) 0.8693(2) 0.19025(19) 0.0236(6) Uani 1 1 d . . .
H24B H 1.5747 0.7935 0.1658 0.028 Uiso 1 1 calc R U .
N1S N 0.9611(4) 0.6942(3) -0.1657(2) 0.0670(11) Uani 1 1 d . . .
C1S C 0.9644(4) 0.7332(4) -0.3045(3) 0.0562(12) Uani 1 1 d . . .
H1SA H 0.9226 0.6657 -0.3533 0.084 Uiso 1 1 calc R U .
H1SB H 1.0424 0.7539 -0.3119 0.084 Uiso 1 1 calc R U .
H1SC H 0.9294 0.7948 -0.3011 0.084 Uiso 1 1 calc R U .
C2S C 0.9629(3) 0.7111(3) -0.2260(3) 0.0448(9) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Re2 Re1 Re2 90.389(7) . 2_886
Re2 Re1 Re3 60.001(5) . 2_886
Re2 Re1 Mo3 60.001(5) . 2_886
Re3 Re1 Re2 60.047(5) 2_886 2_886
Re3 Re1 Re2 60.056(6) . 2_886
Re3 Re1 Re2 60.354(6) . .
Re3 Re1 Re3 90.007(6) . 2_886
Re3 Re1 Mo3 90.0 . 2_886
Mo3 Re1 Re2 60.047(5) 2_886 2_886
Mo3 Re1 Re3 0.0 2_886 2_886
Se1 Re1 Re2 57.910(7) . 2_886
Se1 Re1 Re2 119.152(9) . .
Se1 Re1 Re3 58.824(8) . .
Se1 Re1 Re3 117.954(8) . 2_886
Se1 Re1 Mo3 117.954(8) . 2_886
Se1 Re1 Se2 89.292(10) . .
Se1 Re1 Se4 90.684(10) . .
Se2 Re1 Re2 58.421(8) . 2_886
Se2 Re1 Re2 118.348(9) . .
Se2 Re1 Re3 58.352(8) . 2_886
Se2 Re1 Re3 118.460(9) . .
Se2 Re1 Mo3 58.352(8) . 2_886
Se2 Re1 Se4 176.054(11) . .
Se3 Re1 Re2 58.848(8) . .
Se3 Re1 Re2 118.528(8) . 2_886
Se3 Re1 Re3 58.481(7) . 2_886
Se3 Re1 Re3 119.181(9) . .
Se3 Re1 Mo3 58.481(7) . 2_886
Se3 Re1 Se1 176.333(10) . .
Se3 Re1 Se2 89.240(10) . .
Se3 Re1 Se4 90.549(10) . .
Se4 Re1 Re2 58.384(8) . .
Se4 Re1 Re2 118.428(9) . 2_886
Se4 Re1 Re3 58.385(8) . .
Se4 Re1 Re3 118.362(9) . 2_886
Se4 Re1 Mo3 118.362(9) . 2_886
C3 Re1 Re2 132.35(7) . .
C3 Re1 Re2 137.24(7) . 2_886
C3 Re1 Re3 133.59(7) . .
C3 Re1 Re3 136.31(7) . 2_886
C3 Re1 Mo3 136.31(7) . 2_886
C3 Re1 Se1 92.70(7) . .
C3 Re1 Se2 94.57(7) . .
C3 Re1 Se3 90.76(7) . .
C3 Re1 Se4 89.37(7) . .
Re1 Re2 Re3 59.615(6) . .
Re1 Re2 Re3 60.064(5) . 2_886
Re1 Re2 Mo1 89.6 . 2_886
Re1 Re2 Mo3 60.064(5) . 2_886
Re3 Re2 Re3 89.618(6) 2_886 .
Re3 Re2 Mo1 59.853(5) . 2_886
Re3 Re2 Mo1 59.577(6) 2_886 2_886
Mo3 Re2 Re3 0.0 2_886 2_886
Mo3 Re2 Re3 89.6 2_886 .
Mo3 Re2 Mo1 59.577(6) 2_886 2_886
Se1 Re2 Re1 118.910(9) 2_886 .
Se1 Re2 Re3 58.860(8) 2_886 2_886
Se1 Re2 Re3 118.421(9) 2_886 .
Se1 Re2 Mo1 58.572(8) 2_886 2_886
Se1 Re2 Mo3 58.860(8) 2_886 2_886
Se1 Re2 Se2 89.721(10) 2_886 2_886
Se1 Re2 Se3 90.297(10) 2_886 .
Se1 Re2 Se4 176.407(11) 2_886 .
Se2 Re2 Re1 117.900(9) 2_886 .
Se2 Re2 Re3 58.296(8) 2_886 .
Se2 Re2 Re3 118.022(9) 2_886 2_886
Se2 Re2 Mo1 58.461(8) 2_886 2_886
Se2 Re2 Mo3 118.022(9) 2_886 2_886
Se2 Re2 Se3 175.427(11) 2_886 .
Se3 Re2 Re1 58.285(8) . .
Se3 Re2 Re3 58.328(7) . 2_886
Se3 Re2 Re3 117.880(9) . .
Se3 Re2 Mo1 117.883(9) . 2_886
Se3 Re2 Mo3 58.328(7) . 2_886
Se4 Re2 Re1 58.726(8) . .
Se4 Re2 Re3 58.231(7) . .
Se4 Re2 Re3 118.767(10) . 2_886
Se4 Re2 Mo1 118.080(9) . 2_886
Se4 Re2 Mo3 118.767(10) . 2_886
Se4 Re2 Se2 89.291(10) . 2_886
Se4 Re2 Se3 90.413(10) . .
C2 Re2 Re1 134.78(8) . .
C2 Re2 Re3 132.71(7) . 2_886
C2 Re2 Re3 137.67(7) . .
C2 Re2 Mo1 135.51(8) . 2_886
C2 Re2 Mo3 132.71(7) . 2_886
C2 Re2 Se1 90.11(7) . 2_886
C2 Re2 Se2 94.19(8) . 2_886
C2 Re2 Se3 90.38(8) . .
C2 Re2 Se4 93.41(7) . .
Re1 Re3 Re1 89.994(6) . 2_886
Re1 Re3 Re2 60.368(5) . 2_886
Re1 Re3 Mo1 0.000(8) 2_886 2_886
Re1 Re3 Mo1 90.0 . 2_886
Re1 Re3 Mo2 60.368(5) . 2_886
Re2 Re3 Re1 59.937(6) 2_886 2_886
Re2 Re3 Mo1 59.937(6) 2_886 2_886
Mo2 Re3 Re1 59.937(6) 2_886 2_886
Mo2 Re3 Re2 0.0 2_886 2_886
Mo2 Re3 Mo1 59.937(6) 2_886 2_886
Se1 Re3 Re1 58.566(8) . .
Se1 Re3 Re1 117.863(8) . 2_886
Se1 Re3 Re2 57.940(7) . 2_886
Se1 Re3 Mo1 117.863(8) . 2_886
Se1 Re3 Mo2 57.940(7) . 2_886
Se2 Re3 Re1 58.620(8) 2_886 2_886
Se2 Re3 Re1 118.542(9) 2_886 .
Se2 Re3 Re2 118.552(8) 2_886 2_886
Se2 Re3 Mo1 58.620(8) 2_886 2_886
Se2 Re3 Mo2 118.552(8) 2_886 2_886
Se2 Re3 Se1 176.032(11) 2_886 .
Se2 Re3 Se3 89.345(10) 2_886 2_886
Se3 Re3 Re1 58.385(7) 2_886 2_886
Se3 Re3 Re1 119.139(9) 2_886 .
Se3 Re3 Re2 58.793(8) 2_886 2_886
Se3 Re3 Mo1 58.385(7) 2_886 2_886
Se3 Re3 Mo2 58.793(8) 2_886 2_886
Se3 Re3 Se1 90.018(10) 2_886 .
Se4 Re3 Re1 58.941(8) . .
Se4 Re3 Re1 118.538(9) . 2_886
Se4 Re3 Re2 119.297(9) . 2_886
Se4 Re3 Mo1 118.538(9) . 2_886
Se4 Re3 Mo2 119.297(9) . 2_886
Se4 Re3 Se1 90.869(10) . .
Se4 Re3 Se2 89.559(10) . 2_886
Se4 Re3 Se3 176.782(10) . 2_886
C1 Re3 Re1 133.39(8) . .
C1 Re3 Re1 136.62(8) . 2_886
C1 Re3 Re2 134.88(7) . 2_886
C1 Re3 Mo1 136.62(8) . 2_886
C1 Re3 Mo2 134.88(7) . 2_886
C1 Re3 Se1 91.18(8) . .
C1 Re3 Se2 92.77(8) . 2_886
C1 Re3 Se3 92.77(7) . 2_886
C1 Re3 Se4 90.30(7) . .
Re1 Se1 Re3 62.609(8) . .
Re2 Se1 Re1 63.517(8) 2_886 .
Re2 Se1 Re3 63.198(8) 2_886 .
Mo2 Se1 Re1 63.517(8) 2_886 .
Mo2 Se1 Re2 0.0 2_886 2_886
Mo2 Se1 Re3 63.198(8) 2_886 .
Re2 Se2 Re1 63.116(8) 2_886 .
Re3 Se2 Re1 63.027(8) 2_886 .
Re3 Se2 Re2 63.181(8) 2_886 2_886
Re3 Se2 Mo2 63.181(8) 2_886 2_886
Mo2 Se2 Re1 63.116(8) 2_886 .
Mo2 Se2 Re2 0.0 2_886 2_886
Mo3 Se2 Re1 63.027(8) 2_886 .
Mo3 Se2 Re2 63.181(8) 2_886 2_886
Mo3 Se2 Re3 0.0 2_886 2_886
Mo3 Se2 Mo2 63.181(8) 2_886 2_886
Re1 Se3 Re2 62.867(8) . .
Re1 Se3 Re3 63.134(8) . 2_886
Re1 Se3 Mo3 63.134(8) . 2_886
Re3 Se3 Re2 62.878(8) 2_886 .
Mo3 Se3 Re2 62.878(8) 2_886 .
Mo3 Se3 Re3 0.0 2_886 2_886
Re2 Se4 Re1 62.890(8) . .
Re3 Se4 Re1 62.674(8) . .
Re3 Se4 Re2 63.326(8) . .
N1 C1 Re3 179.1(3) . .
N2 C2 Re2 177.8(3) . .
N3 C3 Re1 177.9(2) . .
C1A P1 C7A 108.97(13) . .
C1A P1 C13A 109.10(13) . .
C1A P1 C18A 107.03(13) . .
C7A P1 C13A 111.65(13) . .
C7A P1 C18A 107.95(13) . .
C13A P1 C18A 112.00(12) . .
C2A C1A P1 119.0(2) . .
C2A C1A C6A 119.9(3) . .
C6A C1A P1 121.0(2) . .
C1A C2A H2A 120.1 . .
C3A C2A C1A 119.8(3) . .
C3A C2A H2A 120.1 . .
C2A C3A H3A 119.9 . .
C2A C3A C4A 120.1(3) . .
C4A C3A H3A 119.9 . .
C13A C3AA H3AA 119.9 . .
C17A C3AA H3AA 119.9 . .
C17A C3AA C13A 120.1(3) . .
C3A C4A H4A 119.9 . .
C5A C4A C3A 120.3(3) . .
C5A C4A H4A 119.9 . .
C4A C5A H5A 119.8 . .
C4A C5A C6A 120.4(3) . .
C6A C5A H5A 119.8 . .
C1A C6A H6A 120.3 . .
C5A C6A C1A 119.5(3) . .
C5A C6A H6A 120.3 . .
C8A C7A P1 120.0(2) . .
C8A C7A C12A 119.9(3) . .
C12A C7A P1 119.9(2) . .
C7A C8A H8A 120.1 . .
C9A C8A C7A 119.7(3) . .
C9A C8A H8A 120.1 . .
C8A C9A H9A 119.9 . .
C10A C9A C8A 120.2(3) . .
C10A C9A H9A 119.9 . .
C9A C10A H10A 119.8 . .
C9A C10A C11A 120.4(3) . .
C11A C10A H10A 119.8 . .
C10A C11A H11A 120.1 . .
C10A C11A C12A 119.8(3) . .
C12A C11A H11A 120.1 . .
C7A C12A H12A 120.1 . .
C11A C12A C7A 119.9(3) . .
C11A C12A H12A 120.1 . .
C3AA C13A P1 119.1(2) . .
C14A C13A P1 121.7(2) . .
C14A C13A C3AA 119.2(3) . .
C13A C14A H14A 119.9 . .
C13A C14A C15A 120.3(3) . .
C15A C14A H14A 119.9 . .
C14A C15A H15A 120.0 . .
C16A C15A C14A 120.1(3) . .
C16A C15A H15A 120.0 . .
C15A C16A H16A 119.9 . .
C15A C16A C17A 120.2(3) . .
C17A C16A H16A 119.9 . .
C3AA C17A C16A 120.1(3) . .
C3AA C17A H17A 119.9 . .
C16A C17A H17A 119.9 . .
C19A C18A P1 119.3(2) . .
C19A C18A C23A 119.8(3) . .
C23A C18A P1 120.7(2) . .
C18A C19A H19A 120.2 . .
C18A C19A C20A 119.7(3) . .
C20A C19A H19A 120.2 . .
C19A C20A H20A 119.9 . .
C21A C20A C19A 120.1(3) . .
C21A C20A H20A 119.9 . .
C20A C21A H21A 119.7 . .
C20A C21A C22A 120.6(3) . .
C22A C21A H21A 119.7 . .
C21A C22A H22A 120.2 . .
C23A C22A C21A 119.6(3) . .
C23A C22A H22A 120.2 . .
C18A C23A H23A 119.9 . .
C22A C23A C18A 120.2(3) . .
C22A C23A H23A 119.9 . .
C1B P2 C7B 107.88(13) . .
C1B P2 C13B 109.89(13) . .
C7B P2 C13B 107.39(13) . .
C19B P2 C1B 108.66(13) . .
C19B P2 C7B 111.43(13) . .
C19B P2 C13B 111.51(13) . .
C2B C1B P2 121.7(2) . .
C2B C1B C6B 119.5(3) . .
C6B C1B P2 118.8(2) . .
C1B C2B H2B 120.0 . .
C3B C2B C1B 120.0(3) . .
C3B C2B H2B 120.0 . .
C2B C3B H3B 120.0 . .
C4B C3B C2B 119.9(3) . .
C4B C3B H3B 120.0 . .
C3B C4B H4B 119.5 . .
C3B C4B C5B 120.9(3) . .
C5B C4B H4B 119.5 . .
C4B C5B H5B 120.2 . .
C4B C5B C6B 119.6(3) . .
C6B C5B H5B 120.2 . .
C1B C6B H6B 120.0 . .
C5B C6B C1B 120.0(3) . .
C5B C6B H6B 120.0 . .
C8B C7B P2 117.0(2) . .
C12B C7B P2 122.3(2) . .
C12B C7B C8B 120.4(3) . .
C7B C8B H8B 120.4 . .
C9B C8B C7B 119.2(3) . .
C9B C8B H8B 120.4 . .
C8B C9B H9B 119.8 . .
C10B C9B C8B 120.4(3) . .
C10B C9B H9B 119.8 . .
C9B C10B H10B 120.0 . .
C11B C10B C9B 120.0(3) . .
C11B C10B H10B 120.0 . .
C10B C11B H11B 119.6 . .
C10B C11B C12B 120.8(3) . .
C12B C11B H11B 119.6 . .
C7B C12B C11B 119.2(3) . .
C7B C12B H12B 120.4 . .
C11B C12B H12B 120.4 . .
C14B C13B P2 118.4(2) . .
C18B C13B P2 121.6(2) . .
C18B C13B C14B 119.9(3) . .
C13B C14B H14B 120.3 . .
C15B C14B C13B 119.5(3) . .
C15B C14B H14B 120.3 . .
C14B C15B H15B 119.9 . .
C16B C15B C14B 120.2(3) . .
C16B C15B H15B 119.9 . .
C15B C16B H16B 119.7 . .
C15B C16B C17B 120.6(3) . .
C17B C16B H16B 119.7 . .
C16B C17B H17B 120.0 . .
C16B C17B C18B 120.0(3) . .
C18B C17B H17B 120.0 . .
C13B C18B H18B 120.1 . .
C17B C18B C13B 119.9(3) . .
C17B C18B H18B 120.1 . .
C20B C19B P2 122.7(2) . .
C20B C19B C24B 119.8(3) . .
C24B C19B P2 117.5(2) . .
C19B C20B H20B 120.4 . .
C21B C20B C19B 119.1(3) . .
C21B C20B H20B 120.4 . .
C20B C21B H21B 119.5 . .
C22B C21B C20B 121.0(3) . .
C22B C21B H21B 119.5 . .
C21B C22B H22B 120.0 . .
C21B C22B C23B 119.9(3) . .
C23B C22B H22B 120.0 . .
C22B C23B H23B 120.0 . .
C24B C23B C22B 120.0(3) . .
C24B C23B H23B 120.0 . .
C19B C24B H24B 119.9 . .
C23B C24B C19B 120.1(3) . .
C23B C24B H24B 119.9 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
C2S C1S H1SA 109.5 . .
C2S C1S H1SB 109.5 . .
C2S C1S H1SC 109.5 . .
N1S C2S C1S 179.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Re2 2.6519(2) .
Re1 Re2 2.6619(2) 2_886
Re1 Re3 2.6407(2) .
Re1 Re3 2.6553(2) 2_886
Re1 Mo3 2.6553(2) 2_886
Re1 Se1 2.5377(3) .
Re1 Se2 2.5437(3) .
Re1 Se3 2.5348(3) .
Re1 Se4 2.5463(3) .
Re1 C3 2.164(3) .
Re2 Re3 2.6536(2) 2_886
Re2 Re3 2.6605(2) .
Re2 Mo1 2.6619(2) 2_886
Re2 Mo3 2.6536(2) 2_886
Re2 Se1 2.5196(3) 2_886
Re2 Se2 2.5425(3) 2_886
Re2 Se3 2.5501(3) .
Re2 Se4 2.5370(3) .
Re2 C2 2.171(3) .
Re3 Re1 2.6553(2) 2_886
Re3 Re2 2.6536(2) 2_886
Re3 Mo1 2.6553(2) 2_886
Re3 Mo2 2.6536(2) 2_886
Re3 Se1 2.5447(3) .
Re3 Se2 2.5363(3) 2_886
Re3 Se3 2.5375(3) 2_886
Re3 Se4 2.5313(3) .
Re3 C1 2.165(3) .
Se1 Re2 2.5196(3) 2_886
Se1 Mo2 2.5196(3) 2_886
Se2 Re2 2.5425(3) 2_886
Se2 Re3 2.5364(3) 2_886
Se2 Mo2 2.5425(3) 2_886
Se2 Mo3 2.5364(3) 2_886
Se3 Re3 2.5375(3) 2_886
Se3 Mo3 2.5375(3) 2_886
N1 C1 1.153(4) .
N2 C2 1.151(4) .
N3 C3 1.153(4) .
P1 C1A 1.791(3) .
P1 C7A 1.794(3) .
P1 C13A 1.797(3) .
P1 C18A 1.803(3) .
C1A C2A 1.395(4) .
C1A C6A 1.397(4) .
C2A H2A 0.9500 .
C2A C3A 1.384(4) .
C3A H3A 0.9500 .
C3A C4A 1.387(4) .
C3AA H3AA 0.9500 .
C3AA C13A 1.408(4) .
C3AA C17A 1.379(4) .
C4A H4A 0.9500 .
C4A C5A 1.377(4) .
C5A H5A 0.9500 .
C5A C6A 1.390(4) .
C6A H6A 0.9500 .
C7A C8A 1.390(4) .
C7A C12A 1.391(4) .
C8A H8A 0.9500 .
C8A C9A 1.384(4) .
C9A H9A 0.9500 .
C9A C10A 1.377(4) .
C10A H10A 0.9500 .
C10A C11A 1.385(4) .
C11A H11A 0.9500 .
C11A C12A 1.385(4) .
C12A H12A 0.9500 .
C13A C14A 1.388(4) .
C14A H14A 0.9500 .
C14A C15A 1.389(4) .
C15A H15A 0.9500 .
C15A C16A 1.384(4) .
C16A H16A 0.9500 .
C16A C17A 1.387(4) .
C17A H17A 0.9500 .
C18A C19A 1.389(4) .
C18A C23A 1.397(4) .
C19A H19A 0.9500 .
C19A C20A 1.395(4) .
C20A H20A 0.9500 .
C20A C21A 1.372(5) .
C21A H21A 0.9500 .
C21A C22A 1.393(5) .
C22A H22A 0.9500 .
C22A C23A 1.379(4) .
C23A H23A 0.9500 .
P2 C1B 1.791(3) .
P2 C7B 1.793(3) .
P2 C13B 1.796(3) .
P2 C19B 1.791(3) .
C1B C2B 1.394(4) .
C1B C6B 1.399(4) .
C2B H2B 0.9500 .
C2B C3B 1.384(4) .
C3B H3B 0.9500 .
C3B C4B 1.376(5) .
C4B H4B 0.9500 .
C4B C5B 1.384(4) .
C5B H5B 0.9500 .
C5B C6B 1.386(4) .
C6B H6B 0.9500 .
C7B C8B 1.399(4) .
C7B C12B 1.389(4) .
C8B H8B 0.9500 .
C8B C9B 1.387(4) .
C9B H9B 0.9500 .
C9B C10B 1.384(5) .
C10B H10B 0.9500 .
C10B C11B 1.375(5) .
C11B H11B 0.9500 .
C11B C12B 1.391(4) .
C12B H12B 0.9500 .
C13B C14B 1.405(4) .
C13B C18B 1.390(4) .
C14B H14B 0.9500 .
C14B C15B 1.387(4) .
C15B H15B 0.9500 .
C15B C16B 1.378(5) .
C16B H16B 0.9500 .
C16B C17B 1.385(5) .
C17B H17B 0.9500 .
C17B C18B 1.385(4) .
C18B H18B 0.9500 .
C19B C20B 1.393(4) .
C19B C24B 1.395(4) .
C20B H20B 0.9500 .
C20B C21B 1.387(4) .
C21B H21B 0.9500 .
C21B C22B 1.375(4) .
C22B H22B 0.9500 .
C22B C23B 1.384(4) .
C23B H23B 0.9500 .
C23B C24B 1.381(4) .
C24B H24B 0.9500 .
N1S C2S 1.119(5) .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
C1S C2S 1.456(5) .
