#------------------------------------------------------------------------------
#$Date: 2019-07-26 03:04:54 +0300 (Fri, 26 Jul 2019) $
#$Revision: 217260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/39/7123917.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_7123917
loop_
_publ_author_name
'Ivanov, Anton A.'
'Falaise, Clément'
'Landy, David'
'Haouas, Mohamed'
'Mironov, Yuri V.'
'Shestopalov, Michael A.'
'Cadot, Emmanuel'
_publ_section_title
;
 Tuning the chaotropic effect as an assembly motif through one-electron
 transfer in rhenium cluster
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05136H
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C6 N6 Re6 Se8, C48 H56 O40, C48 H48 O40, C48 H52 O40, 24(O)'
_chemical_formula_sum            'C150 H156 N6 O146 Re6 Se8'
_chemical_formula_weight         6127.68
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           97
_space_group_name_Hall           'I 4 2'
_space_group_name_H-M_alt        'I 4 2 2'
_symmetry_space_group_name_Hall  'I 4 2'
_symmetry_space_group_name_H-M   'I 4 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-28 deposited with the CCDC.    2019-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8167(14)
_cell_length_b                   23.8167(14)
_cell_length_c                   57.132(4)
_cell_measurement_reflns_used    9568
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.46
_cell_volume                     32407(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            282624
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.128
_diffrn_reflns_theta_max         25.128
_diffrn_reflns_theta_min         2.139
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.211
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1229 before and 0.0918 after correction. The Ratio of minimum to maximum transmission is 0.7503. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       plate
_exptl_crystal_F_000             11952
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.861
_refine_diff_density_min         -1.583
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.021(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         14443
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0497
_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)+(0.0829P)²+525.5223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1657
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                11917
_reflns_number_total             14443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05136h2.cif
_cod_data_source_block           iaa165_0m
_cod_original_cell_volume        32408(4)
_cod_database_code               7123917
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.611
_shelx_estimated_absorpt_t_min   0.566
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 1.021(16)
 -0.021(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C6C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9W) \\sim Ueq, Uanis(O1W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O7W(0.5) O4W(0.5) O13W(0.25) O9W(0.5) O8W(0.5) O1W(0.5) O2W(0.5)
 O3W(0.5) O12W(0.25) O6W(0.5) O11W(0.5)
5.a Ternary CH refined with riding coordinates:
 C12A(H12A), C9A(H9A), C6A(H6A), C3C(H3C), C1B(H1B), C8A(H8A), C10B(H10B),
 C4A(H4A), C7C(H7C), C3A(H3A), C5B(H5B), C7A(H7A), C10C(H10C), C3B(H3B),
 C2A(H2A), C9B(H9B), C7B(H7B), C8B(H8B), C10A(H10A), C4B(H4B), C4C(H4C),
 C1A(H1A), C1C(H1C), C11C(H11C), C5C(H5C), C2C(H2C), C9C(H9C)
5.b Secondary CH2 refined with riding coordinates:
 C5A(H5Aa,H5Ab), C11A(H11a,H11b), C6C(H6Ca,H6Cb), C12C(H12b,H12c), C12B(H12d,
 H12e), C6B(H6Ba,H6Bb)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
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 0.000000 0.000000 0.60086(2) 0.0268(3) Uani 1 4 d S T P
Re3 Re 0.000000 0.000000 0.66603(2) 0.0276(3) Uani 1 4 d S T P
Re2 Re -0.01724(2) -0.07592(2) 0.63343(2) 0.02531(15) Uani 1 1 d . . .
Se1 Se 0.05637(6) -0.08952(6) 0.60219(3) 0.0335(4) Uani 1 1 d . . .
Se2 Se 0.05645(6) -0.08951(6) 0.66467(3) 0.0340(4) Uani 1 1 d . . .
O7A O -0.1579(4) -0.2549(5) 0.61084(18) 0.036(2) Uani 1 1 d . . .
O6A O -0.2520(4) -0.1809(4) 0.60926(17) 0.034(2) Uani 1 1 d . . .
O8A O -0.0770(4) -0.2361(4) 0.57514(15) 0.0256(19) Uani 1 1 d . . .
O5B O 0.1470(4) -0.1975(4) 0.69224(15) 0.027(2) Uani 1 1 d . . .
O4A O -0.2209(4) -0.1117(4) 0.57401(16) 0.028(2) Uani 1 1 d . . .
O6C O 0.1655(5) -0.2415(5) 0.8798(2) 0.052(3) Uani 1 1 d . . .
O8B O 0.1041(4) -0.2580(4) 0.71882(16) 0.031(2) Uani 1 1 d . . .
O1B O 0.3038(4) -0.0990(4) 0.65853(17) 0.032(2) Uani 1 1 d . . .
O10W O -0.0456(4) -0.3138(5) 0.60935(18) 0.039(3) Uani 1 1 d . . .
O9B O -0.0344(4) -0.2466(4) 0.69140(15) 0.028(2) Uani 1 1 d . . .
O7C O 0.0650(5) -0.3052(5) 0.8782(2) 0.060(4) Uani 1 1 d . . .
O2A O -0.2784(5) 0.0172(4) 0.54790(15) 0.035(2) Uani 1 1 d . . .
O5C O 0.1816(4) -0.1647(4) 0.84354(19) 0.038(2) Uani 1 1 d . . .
O6B O 0.1474(4) -0.2822(4) 0.65823(17) 0.033(2) Uani 1 1 d . . .
O2C O 0.2606(6) -0.1664(5) 0.8798(3) 0.065(4) Uani 1 1 d . . .
O7B O 0.0283(4) -0.3028(4) 0.65652(16) 0.034(2) Uani 1 1 d . . .
O1A O -0.2913(4) -0.0710(4) 0.60999(16) 0.032(2) Uani 1 1 d . . .
O3B O 0.2537(4) -0.1071(4) 0.71851(16) 0.034(2) Uani 1 1 d . . .
C12A C -0.0498(6) -0.2851(6) 0.5680(2) 0.030(3) Uani 1 1 d . . .
H12A H -0.079094 -0.314098 0.564675 0.036 Uiso 1 1 calc R . .
C9A C -0.1368(6) -0.2314(6) 0.5705(2) 0.027(3) Uani 1 1 d . . .
H9A H -0.151769 -0.268837 0.565674 0.033 Uiso 1 1 calc R . .
C6A C -0.2376(6) -0.1659(6) 0.5680(2) 0.028(3) Uani 1 1 d . . .
H6A H -0.278686 -0.165830 0.564297 0.034 Uiso 1 1 calc R . .
O9C O 0.0854(4) -0.2670(5) 0.8170(2) 0.046(3) Uani 1 1 d . . .
O5A O -0.2069(4) -0.1856(4) 0.54799(15) 0.034(2) Uani 1 1 d . . .
O2B O 0.2233(4) -0.1908(4) 0.65634(16) 0.032(2) Uani 1 1 d . . .
C3C C 0.2390(7) -0.1614(7) 0.8385(3) 0.047(4) Uani 1 1 d . . .
H3C H 0.252997 -0.200310 0.835601 0.057 Uiso 1 1 calc R . .
O8C O 0.0123(4) -0.2485(4) 0.8432(2) 0.043(3) Uani 1 1 d . . .
C1B C 0.2782(6) -0.0819(6) 0.6986(2) 0.026(3) Uani 1 1 d . . .
H1B H 0.317248 -0.069614 0.702564 0.032 Uiso 1 1 calc R . .
O1C O 0.2953(6) -0.0519(5) 0.8795(3) 0.066(4) Uani 1 1 d . . .
C8A C -0.1640(6) -0.2140(6) 0.5928(2) 0.026(3) Uani 1 1 d . . .
H8A H -0.146658 -0.178016 0.598199 0.031 Uiso 1 1 calc R . .
C10B C 0.0196(5) -0.2693(5) 0.6960(2) 0.023(3) Uani 1 1 d . . .
H10B H 0.015877 -0.309339 0.701100 0.028 Uiso 1 1 calc R . .
C4A C -0.2369(7) -0.0288(6) 0.5512(2) 0.037(4) Uani 1 1 d . . .
H4A H -0.200610 -0.012419 0.556782 0.044 Uiso 1 1 calc R . .
C7C C 0.1553(6) -0.2178(6) 0.8391(3) 0.040(4) Uani 1 1 d . . .
H7C H 0.184463 -0.246208 0.834742 0.048 Uiso 1 1 calc R . .
O3A O -0.2819(7) -0.0789(6) 0.5196(2) 0.066(4) Uani 1 1 d . . .
C3A C -0.2601(6) -0.0669(5) 0.5698(2) 0.026(3) Uani 1 1 d . . .
H3A H -0.296974 -0.082726 0.564585 0.032 Uiso 1 1 calc R . .
C5B C 0.1986(6) -0.1285(6) 0.7150(2) 0.030(3) Uani 1 1 d . . .
H5B H 0.172896 -0.097549 0.709939 0.036 Uiso 1 1 calc R . .
C7A C -0.2267(6) -0.2044(6) 0.5890(2) 0.027(3) Uani 1 1 d . . .
H7A H -0.244784 -0.241582 0.585847 0.032 Uiso 1 1 calc R . .
C10C C 0.0566(7) -0.2858(7) 0.8373(3) 0.042(4) Uani 1 1 d . . .
H10C H 0.040271 -0.323728 0.834122 0.050 Uiso 1 1 calc R . .
C3B C 0.2211(5) -0.1473(6) 0.6742(2) 0.024(3) Uani 1 1 d . . .
H3B H 0.195069 -0.116645 0.669178 0.029 Uiso 1 1 calc R . .
C2A C -0.2670(6) -0.0362(6) 0.5926(2) 0.029(3) Uani 1 1 d . . .
H2A H -0.229747 -0.022088 0.598092 0.035 Uiso 1 1 calc R . .
C9B C 0.0538(6) -0.2664(6) 0.6734(2) 0.027(3) Uani 1 1 d . . .
H9B H 0.054271 -0.227026 0.667368 0.032 Uiso 1 1 calc R . .
O10C O 0.1732(5) -0.2393(5) 0.7875(2) 0.058(3) Uani 1 1 d . . .
C8C C 0.1259(6) -0.2356(6) 0.8620(3) 0.042(4) Uani 1 1 d . . .
C7B C 0.1391(6) -0.2552(6) 0.6994(2) 0.029(3) Uani 1 1 d . . .
H7B H 0.176344 -0.272144 0.703300 0.035 Uiso 1 1 calc R . .
C8B C 0.1138(5) -0.2860(6) 0.6785(2) 0.027(3) Uani 1 1 d . . .
H8B H 0.111685 -0.326629 0.682842 0.033 Uiso 1 1 calc R . .
O3C O 0.2488(6) -0.1296(5) 0.8182(2) 0.061(4) Uani 1 1 d . . .
C2B C 0.2805(6) -0.1230(6) 0.6785(2) 0.026(3) Uani 1 1 d . . .
C10A C -0.1484(6) -0.1892(7) 0.5515(2) 0.032(3) Uani 1 1 d . . .
H10A H -0.133992 -0.151626 0.556496 0.039 Uiso 1 1 calc R . .
O9A O -0.1422(6) -0.2561(6) 0.5197(2) 0.063(4) Uani 1 1 d . . .
C4B C 0.2003(6) -0.1733(5) 0.6965(2) 0.025(3) Uani 1 1 d . . .
H4B H 0.227045 -0.203470 0.701483 0.030 Uiso 1 1 calc R . .
C4C C 0.2712(7) -0.1378(7) 0.8581(4) 0.054(5) Uani 1 1 d . . .
H4C H 0.312055 -0.141444 0.854385 0.065 Uiso 1 1 calc R . .
C11B C 0.0482(6) -0.2352(7) 0.7154(2) 0.035(3) Uani 1 1 d . . .
C1A C -0.3066(6) 0.0134(6) 0.5881(2) 0.028(3) Uani 1 1 d . . .
H1A H -0.344050 -0.002023 0.583443 0.033 Uiso 1 1 calc R . .
C1C C 0.2669(7) -0.0435(7) 0.8396(3) 0.049(5) Uani 1 1 d . . .
H1C H 0.307543 -0.043925 0.835251 0.059 Uiso 1 1 calc R . .
C11C C 0.1117(6) -0.2133(7) 0.8194(3) 0.040(4) Uani 1 1 d . . .
H11C H 0.082722 -0.184947 0.824017 0.049 Uiso 1 1 calc R . .
C5C C 0.2578(7) -0.0751(6) 0.8614(3) 0.046(4) Uani 1 1 d . . .
H5C H 0.217865 -0.070779 0.866547 0.056 Uiso 1 1 calc R . .
C5A C -0.2280(8) -0.0550(7) 0.5276(3) 0.043(4) Uani 1 1 d . . .
H5AA H -0.214775 -0.026304 0.516332 0.051 Uiso 1 1 calc R . .
H5AB H -0.199241 -0.084871 0.528653 0.051 Uiso 1 1 calc R . .
O4C O 0.2878(9) -0.0506(9) 0.7868(4) 0.117(7) Uani 1 1 d . . .
C2C C 0.2311(8) -0.0718(7) 0.8200(3) 0.049(4) Uani 1 1 d . . .
H2C H 0.190632 -0.070790 0.824694 0.059 Uiso 1 1 calc R . .
C11A C -0.1241(8) -0.2034(8) 0.5275(3) 0.048(4) Uani 1 1 d . . .
H11A H -0.135788 -0.174383 0.516079 0.057 Uiso 1 1 calc R . .
H11B H -0.082633 -0.203093 0.528384 0.057 Uiso 1 1 calc R . .
C6C C 0.2367(12) -0.0496(12) 0.7950(5) 0.093(8) Uani 1 1 d . U .
H6CA H 0.212337 -0.072295 0.784636 0.112 Uiso 1 1 calc R . .
H6CB H 0.222757 -0.010462 0.794589 0.112 Uiso 1 1 calc R . .
C12C C 0.1344(8) -0.1984(8) 0.7958(3) 0.056(5) Uani 1 1 d . . .
H12B H 0.102860 -0.195095 0.784622 0.068 Uiso 1 1 calc R . .
H12C H 0.153269 -0.161398 0.796721 0.068 Uiso 1 1 calc R . .
C9C C 0.0953(7) -0.2902(7) 0.8576(3) 0.048(4) Uani 1 1 d . . .
H9C H 0.123546 -0.320150 0.854212 0.057 Uiso 1 1 calc R . .
O4B O 0.2171(6) -0.1945(6) 0.7468(2) 0.066(4) Uani 1 1 d . . .
O10B O 0.0146(5) -0.2934(6) 0.7474(2) 0.060(3) Uani 1 1 d . . .
C12B C 0.0207(7) -0.2376(8) 0.7388(3) 0.047(4) Uani 1 1 d . . .
H12D H 0.043214 -0.215588 0.750130 0.057 Uiso 1 1 calc R . .
H12E H -0.016898 -0.219992 0.737776 0.057 Uiso 1 1 calc R . .
C6B C 0.1796(8) -0.1518(8) 0.7393(3) 0.049(4) Uani 1 1 d . . .
H6BA H 0.179019 -0.120976 0.750891 0.059 Uiso 1 1 calc R . .
H6BB H 0.141103 -0.167283 0.738030 0.059 Uiso 1 1 calc R . .
C2 C -0.0357(5) -0.1614(5) 0.6334(3) 0.033(3) Uani 1 1 d . . .
N2 N -0.0466(5) -0.2082(5) 0.6323(3) 0.043(3) Uani 1 1 d . . .
C1 C 0.000000 0.000000 0.5652(6) 0.060(10) Uani 1 4 d S T P
N1 N 0.000000 0.000000 0.5447(6) 0.14(2) Uani 1 4 d S T P
N3 N 0.000000 0.000000 0.7229(6) 0.106(17) Uani 1 4 d S T P
C3 C 0.000000 0.000000 0.7023(6) 0.068(12) Uani 1 4 d S T P
O5W O 0.1134(6) -0.3307(6) 0.7678(3) 0.070(4) Uani 1 1 d . . .
O7W O 0.0808(11) -0.4382(9) 0.7065(4) 0.054(7) Uani 0.5 1 d . . .
O4W O 0.3147(9) -0.1581(7) 0.7606(4) 0.048(6) Uani 0.5 1 d . . .
O13W O -0.3502(12) 0.000000 0.500000 0.049(8) Uani 0.5 2 d S T P
O9W O -0.0963(12) -0.4173(11) 0.6107(6) 0.074(8) Uani 0.5 1 d . U .
O8W O 0.0425(15) -0.4178(10) 0.6617(5) 0.078(9) Uani 0.5 1 d . . .
O1W O 0.0947(9) -0.4054(10) 0.8939(5) 0.065(8) Uani 0.5 1 d . U .
O2W O 0.4238(15) -0.0808(12) 0.8389(7) 0.094(11) Uani 0.5 1 d . . .
O3W O 0.4015(13) -0.0557(14) 0.7973(6) 0.083(9) Uani 0.5 1 d . . .
O12W O -0.2537(15) -0.2537(15) 0.500000 0.112(18) Uani 0.5 2 d S T P
O6W O -0.008(2) -0.4021(17) 0.7304(6) 0.112(13) Uani 0.5 1 d . . .
O11W O -0.089(4) -0.4426(18) 0.5598(8) 0.21(4) Uani 0.5 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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 59.87(2) 4 .
Re2 Re1 Re2 59.87(2) 2 .
Re2 Re1 Re2 59.87(2) 3 2
Re2 Re1 Re2 89.78(4) 2 4
Re2 Re1 Re2 59.87(2) 3 4
Re2 Re1 Re2 89.78(4) 3 .
Se1 Re1 Re2 58.65(4) 3 3
Se1 Re1 Re2 118.51(5) 3 2
Se1 Re1 Re2 118.51(5) . 4
Se1 Re1 Re2 58.65(4) . .
Se1 Re1 Re2 58.65(4) 2 3
Se1 Re1 Re2 58.65(4) 4 4
Se1 Re1 Re2 118.51(5) 3 .
Se1 Re1 Re2 118.52(5) 4 2
Se1 Re1 Re2 58.65(4) 4 .
Se1 Re1 Re2 58.65(4) . 2
Se1 Re1 Re2 58.65(4) 3 4
Se1 Re1 Re2 58.65(4) 2 2
Se1 Re1 Re2 118.52(5) 2 4
Se1 Re1 Re2 118.51(5) . 3
Se1 Re1 Re2 118.51(5) 2 .
Se1 Re1 Re2 118.51(5) 4 3
Se1 Re1 Se1 89.947(3) 4 3
Se1 Re1 Se1 89.950(3) . 4
Se1 Re1 Se1 89.945(3) . 2
Se1 Re1 Se1 176.52(8) . 3
Se1 Re1 Se1 176.53(8) 2 4
Se1 Re1 Se1 89.947(3) 2 3
C1 Re1 Re2 135.11(2) . 2
C1 Re1 Re2 135.11(2) . .
C1 Re1 Re2 135.11(2) . 4
C1 Re1 Re2 135.11(2) . 3
C1 Re1 Se1 91.74(4) . 4
C1 Re1 Se1 91.74(4) . 2
C1 Re1 Se1 91.74(4) . 3
C1 Re1 Se1 91.74(4) . .
Re2 Re3 Re2 59.85(2) 4 3
Re2 Re3 Re2 89.74(4) 4 2
Re2 Re3 Re2 59.85(2) 2 3
Re2 Re3 Re2 59.85(2) . 2
Re2 Re3 Re2 89.74(4) . 3
Re2 Re3 Re2 59.85(2) . 4
Se2 Re3 Re2 118.46(5) . 3
Se2 Re3 Re2 58.62(4) 2 3
Se2 Re3 Re2 58.66(4) . .
Se2 Re3 Re2 118.46(5) 2 4
Se2 Re3 Re2 118.50(5) 2 .
Se2 Re3 Re2 118.50(5) . 4
Se2 Re3 Re2 58.66(4) 2 2
Se2 Re3 Re2 58.62(4) 4 .
Se2 Re3 Re2 118.50(5) 3 2
Se2 Re3 Re2 58.66(4) 3 3
Se2 Re3 Re2 58.62(4) . 2
Se2 Re3 Re2 58.62(4) 3 4
Se2 Re3 Re2 118.46(5) 4 2
Se2 Re3 Re2 118.50(5) 4 3
Se2 Re3 Re2 58.66(4) 4 4
Se2 Re3 Re2 118.46(5) 3 .
Se2 Re3 Se2 89.947(3) 2 .
Se2 Re3 Se2 176.48(8) 4 2
Se2 Re3 Se2 176.47(8) 3 .
Se2 Re3 Se2 89.946(3) 4 3
Se2 Re3 Se2 89.944(3) 4 .
Se2 Re3 Se2 89.946(3) 2 3
C3 Re3 Re2 135.13(2) . 4
C3 Re3 Re2 135.13(2) . 2
C3 Re3 Re2 135.13(2) . 3
C3 Re3 Re2 135.13(2) . .
C3 Re3 Se2 91.76(4) . 3
C3 Re3 Se2 91.76(4) . 2
C3 Re3 Se2 91.76(4) . 4
C3 Re3 Se2 91.76(4) . .
Re3 Re2 Re1 90.24(3) . .
Re2 Re2 Re1 60.063(11) 2 .
Re2 Re2 Re1 60.062(11) 4 .
Re2 Re2 Re3 60.076(11) 2 .
Re2 Re2 Re3 60.075(11) 4 .
Re2 Re2 Re2 90.0 2 4
Se1 Re2 Re1 58.57(4) 4 .
Se1 Re2 Re1 58.57(4) . .
Se1 Re2 Re3 118.75(4) 4 .
Se1 Re2 Re3 118.76(4) . .
Se1 Re2 Re2 58.69(4) . 2
Se1 Re2 Re2 118.62(4) 4 2
Se1 Re2 Re2 118.62(4) . 4
Se1 Re2 Re2 58.69(4) 4 4
Se1 Re2 Se1 89.85(6) . 4
Se1 Re2 Se2 90.03(5) . .
Se2 Re2 Re1 118.78(4) 4 .
Se2 Re2 Re1 118.72(4) . .
Se2 Re2 Re3 58.58(4) 4 .
Se2 Re2 Re3 58.56(4) . .
Se2 Re2 Re2 58.73(4) 4 4
Se2 Re2 Re2 58.67(4) . 2
Se2 Re2 Re2 118.63(4) . 4
Se2 Re2 Re2 118.65(4) 4 2
Se2 Re2 Se1 90.07(5) 4 4
Se2 Re2 Se1 176.75(5) 4 .
Se2 Re2 Se1 176.69(5) . 4
Se2 Re2 Se2 89.86(7) 4 .
C2 Re2 Re1 134.8(5) . .
C2 Re2 Re3 135.0(5) . .
C2 Re2 Re2 134.4(3) . 2
C2 Re2 Re2 135.6(3) . 4
C2 Re2 Se1 91.1(4) . .
C2 Re2 Se1 92.0(4) . 4
C2 Re2 Se2 91.3(4) . .
C2 Re2 Se2 92.1(4) . 4
Re1 Se1 Re2 62.78(4) . .
Re1 Se1 Re2 62.78(4) . 2
Re2 Se1 Re2 62.62(4) . 2
Re3 Se2 Re2 62.80(4) . 2
Re3 Se2 Re2 62.78(4) . .
Re2 Se2 Re2 62.61(4) 2 .
C12A O8A C9A 117.9(10) . .
C4B O5B C7B 117.0(10) . .
C6A O4A C3A 117.3(10) . .
C7B O8B C11B 115.0(10) . .
C1B O9B C10B 117.6(10) 4 .
C12A O2A C4A 112.5(10) 4 .
C3C O5C C7C 116.2(11) . .
C1B O3B C5B 114.8(10) . .
O8A C12A O2A 113.7(12) . 2
O8A C12A C1A 109.1(11) . 2
O2A C12A C1A 109.9(11) 2 2
O8A C9A C8A 107.0(11) . .
O8A C9A C10A 111.3(11) . .
C8A C9A C10A 110.7(12) . .
O4A C6A O5A 110.8(11) . .
O4A C6A C7A 108.2(11) . .
O5A C6A C7A 109.9(11) . .
C10C O9C C11C 114.4(12) . .
C10A O5A C6A 114.2(10) . .
O5C C3C O3C 111.3(14) . .
O5C C3C C4C 112.1(15) . .
O3C C3C C4C 109.7(14) . .
C10C O8C C1C 118.0(12) . 4
O9B C1B C2B 108.2(10) 2 .
O3B C1B O9B 110.7(11) . 2
O3B C1B C2B 110.6(11) . .
O7A C8A C9A 112.5(12) . .
O7A C8A C7A 107.8(10) . .
C9A C8A C7A 110.3(11) . .
O9B C10B C9B 107.9(10) . .
O9B C10B C11B 109.5(11) . .
C9B C10B C11B 110.5(11) . .
O2A C4A C3A 106.9(12) . .
O2A C4A C5A 106.6(12) . .
C5A C4A C3A 115.7(13) . .
O5C C7C C8C 106.8(13) . .
O5C C7C C11C 111.4(12) . .
C11C C7C C8C 109.4(13) . .
O4A C3A C4A 109.2(11) . .
O4A C3A C2A 106.5(10) . .
C4A C3A C2A 111.0(11) . .
O3B C5B C4B 109.2(11) . .
O3B C5B C6B 105.6(12) . .
C4B C5B C6B 112.3(12) . .
O6A C7A C6A 109.3(11) . .
O6A C7A C8A 111.0(11) . .
C8A C7A C6A 111.5(11) . .
O9C C10C O8C 110.7(13) . .
O9C C10C C9C 111.1(13) . .
O8C C10C C9C 108.8(14) . .
O2B C3B C2B 110.2(10) . .
O2B C3B C4B 108.2(10) . .
C4B C3B C2B 108.8(10) . .
O1A C2A C3A 111.7(12) . .
O1A C2A C1A 108.5(11) . .
C3A C2A C1A 107.2(11) . .
O7B C9B C10B 108.5(11) . .
O7B C9B C8B 109.9(11) . .
C10B C9B C8B 108.7(11) . .
O6C C8C C7C 109.9(13) . .
O6C C8C C9C 111.2(12) . .
C9C C8C C7C 108.4(14) . .
O5B C7B C8B 106.8(10) . .
O8B C7B O5B 110.4(11) . .
O8B C7B C8B 111.4(11) . .
O6B C8B C9B 110.6(11) . .
O6B C8B C7B 112.8(11) . .
C7B C8B C9B 111.8(11) . .
C3C O3C C2C 113.8(13) . .
O1B C2B C1B 111.8(11) . .
O1B C2B C3B 112.9(10) . .
C1B C2B C3B 109.3(11) . .
C9A C10A C11A 115.5(13) . .
O5A C10A C9A 108.8(12) . .
O5A C10A C11A 105.1(12) . .
O5B C4B C5B 112.6(11) . .
O5B C4B C3B 108.5(10) . .
C3B C4B C5B 108.1(11) . .
O2C C4C C3C 112.6(15) . .
O2C C4C C5C 108.5(15) . .
C3C C4C C5C 110.9(15) . .
O8B C11B C10B 107.8(11) . .
O8B C11B C12B 105.5(12) . .
C12B C11B C10B 115.6(13) . .
O10W C1A C12A 111.6(11) 4 4
O10W C1A C2A 109.8(10) 4 .
C12A C1A C2A 111.0(11) 4 .
O8C C1C C5C 108.1(15) 2 .
O8C C1C C2C 110.0(14) 2 .
C5C C1C C2C 107.8(14) . .
O9C C11C C7C 107.8(12) . .
O9C C11C C12C 106.4(14) . .
C12C C11C C7C 115.6(14) . .
O1C C5C C4C 109.0(14) . .
O1C C5C C1C 108.2(14) . .
C1C C5C C4C 111.1(15) . .
O3A C5A C4A 108.4(14) . .
O3C C2C C1C 107.8(14) . .
O3C C2C C6C 103.7(16) . .
C6C C2C C1C 118.2(18) . .
O9A C11A C10A 111.6(14) . .
O4C C6C C2C 114(2) . .
O10C C12C C11C 111.9(14) . .
O7C C9C C10C 110.3(13) . .
O7C C9C C8C 108.8(15) . .
C10C C9C C8C 111.7(13) . .
O10B C12B C11B 112.9(15) . .
O4B C6B C5B 109.9(14) . .
N2 C2 Re2 176.9(16) . .
N1 C1 Re1 180.0 . .
N3 C3 Re3 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Re1 Re2 2.6272(9) 3
Re1 Re2 2.6272(9) 2
Re1 Re2 2.6272(9) 4
Re1 Re2 2.6273(9) .
Re1 Se1 2.5209(15) 3
Re1 Se1 2.5209(15) 2
Re1 Se1 2.5208(15) .
Re1 Se1 2.5209(15) 4
Re1 C1 2.04(4) .
Re3 Re2 2.6280(9) .
Re3 Re2 2.6281(9) 2
Re3 Re2 2.6281(9) 3
Re3 Re2 2.6281(9) 4
Re3 Se2 2.5215(15) 3
Re3 Se2 2.5215(15) 2
Re3 Se2 2.5215(15) .
Re3 Se2 2.5215(15) 4
Re3 C3 2.07(3) .
Re2 Re2 2.6222(7) 4
Re2 Re2 2.6221(7) 2
Re2 Se1 2.5229(15) .
Re2 Se1 2.5232(15) 4
Re2 Se2 2.5224(15) 4
Re2 Se2 2.5240(16) .
Re2 C2 2.083(13) .
O7A C8A 1.426(16) .
O6A C7A 1.419(16) .
O8A C12A 1.395(17) .
O8A C9A 1.453(16) .
O5B C7B 1.446(16) .
O5B C4B 1.415(16) .
O4A C6A 1.395(17) .
O4A C3A 1.437(16) .
O6C C8C 1.40(2) .
O8B C7B 1.391(17) .
O8B C11B 1.452(18) .
O1B C2B 1.391(16) .
O10W C1A 1.449(16) 2
O9B C1B 1.419(16) 4
O9B C10B 1.423(15) .
O7C C9C 1.426(19) .
O2A C12A 1.398(16) 4
O2A C4A 1.486(19) .
O5C C3C 1.398(19) .
O5C C7C 1.433(19) .
O6B C8B 1.412(16) .
O2C C4C 1.44(2) .
O7B C9B 1.432(16) .
O1A C2A 1.416(16) .
O3B C1B 1.411(16) .
O3B C5B 1.424(18) .
C12A C1A 1.524(19) 2
C9A C8A 1.488(19) .
C9A C10A 1.507(19) .
C6A O5A 1.436(16) .
C6A C7A 1.535(19) .
O9C C10C 1.423(19) .
O9C C11C 1.43(2) .
O5A C10A 1.411(17) .
O2B C3B 1.455(16) .
C3C O3C 1.41(2) .
C3C C4C 1.47(3) .
O8C C10C 1.419(18) .
O8C C1C 1.414(19) 4
C1B C2B 1.512(19) .
O1C C5C 1.47(2) .
C8A C7A 1.526(18) .
C10B C9B 1.528(18) .
C10B C11B 1.53(2) .
C4A C3A 1.502(19) .
C4A C5A 1.50(2) .
C7C C8C 1.54(2) .
C7C C11C 1.53(2) .
O3A C5A 1.48(2) .
C3A C2A 1.505(19) .
C5B C4B 1.501(18) .
C5B C6B 1.56(2) .
C10C C9C 1.48(3) .
C3B C2B 1.546(18) .
C3B C4B 1.502(17) .
C2A C1A 1.53(2) .
C9B C8B 1.532(18) .
O10C C12C 1.43(2) .
C8C C9C 1.51(2) .
C7B C8B 1.52(2) .
O3C C2C 1.44(2) .
C10A C11A 1.53(2) .
O9A C11A 1.40(2) .
C4C C5C 1.54(2) .
C11B C12B 1.49(2) .
C1C C5C 1.47(2) .
C1C C2C 1.56(3) .
C11C C12C 1.49(2) .
O4C C6C 1.30(3) .
C2C C6C 1.53(3) .
O4B C6B 1.42(2) .
O10B C12B 1.42(2) .
C2 N2 1.145(17) .
C1 N1 1.17(5) .
N3 C3 1.18(5) .
O4W O4W 1.52(5) 15_546
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.021(16)
2 -0.021(16)
