#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:59:18 +0300 (Fri, 05 May 2023) $
#$Revision: 283280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/19/7711974.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_7711974
loop_
_publ_author_name
'Mikhailov, Artem'
'Korobeynikov, Nikita'
'Usoltsev, Andrey'
'Adonin, Sergey A.'
'Kostin, Gennadiy A.'
'Schaniel, Dominik'
_publ_section_title
;
 Bismuth and antimony halometalates containing photoswitchable ruthenium
 nitrosyl complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               927
_journal_paper_doi               10.1039/d2dt03497b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'1.5(Br4 Sb), 0.5(Br3 Sb), C20 H20 Br N5 O Ru, 0.5(Br)'
_chemical_formula_sum            'C20 H20 Br9 N5 O Ru Sb2'
_chemical_formula_weight         1410.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-08-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-18 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.506(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.0218(11)
_cell_length_b                   22.4544(19)
_cell_length_c                   26.372(2)
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      2.34
_cell_volume                     7112.1(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_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  0.0953
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            256633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.252
_diffrn_reflns_theta_min         1.923
_exptl_absorpt_coefficient_mu    12.064
_exptl_absorpt_correction_T_max  0.4855
_exptl_absorpt_correction_T_min  0.1981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0918 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.4080.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull light orange'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.634
_exptl_crystal_description       plate
_exptl_crystal_F_000             5152
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.106
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         27174
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0393
_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)+(0.0335P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0885
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18498
_reflns_number_total             27174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03497b2.cif
_cod_data_source_block           best_best
_cod_depositor_comments
'Adding full bibliography for 7711973--7711974.cif.'
_cod_original_cell_volume        7112.2(11)
_cod_database_code               7711974
_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   0.361
_shelx_estimated_absorpt_t_min   0.179
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Ru2-N12
 1.75 with sigma of 0.008
 O12-N12
 1.15 with sigma of 0.008
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C22(H22), C101(H101), C013(H013), C81(H81), C015(H015), C52(H52),
 C112(H112), C018(H018), C151(H151), C111(H111), C62(H62), C01C(H01C),
 C152(H152), C91(H91), C32(H32), C61(H61), C141(H141), C102(H102), C71(H71),
 C01K(H01K), C122(H122), C11(H11), C42(H42), C01O(H01O), C92(H92), C121(H121),
 C01R(H01R), C72(H72), C131(H131), C51(H51), C01V(H01V), C142(H142), C41(H41),
 C01Y(H01Y), C21(H21), C020(H020), C82(H82), C132(H132), C31(H31)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb4 Sb 0.80719(2) 0.54403(2) 0.17727(2) 0.01879(5) Uani 1 1 d . . . . .
Sb3 Sb 0.48917(2) 0.59294(2) 0.14713(2) 0.02039(6) Uani 1 1 d . . . . .
Sb2 Sb 0.59202(2) 0.40109(2) 0.19972(2) 0.02022(6) Uani 1 1 d . . . . .
Sb1 Sb 0.62080(2) 0.42944(2) 0.51632(2) 0.02331(6) Uani 1 1 d . . . . .
Ru2 Ru 0.08994(3) 0.38135(2) 0.37631(2) 0.01733(6) Uani 1 1 d D . . . .
Ru1 Ru 0.08312(3) 0.29264(2) 0.10421(2) 0.01750(6) Uani 1 1 d . . . . .
Br7 Br 0.64897(4) 0.34177(2) 0.28008(2) 0.02473(9) Uani 1 1 d . . . . .
Br14 Br 0.59681(4) 0.53554(2) 0.24565(2) 0.02370(9) Uani 1 1 d . . . . .
Br17 Br 0.74639(4) 0.65687(2) 0.14944(2) 0.02402(9) Uani 1 1 d . . . . .
Br1 Br 0.06904(4) 0.22208(2) 0.03229(2) 0.02593(9) Uani 1 1 d . . . . .
Br11 Br 0.61320(4) 0.49091(2) 0.10026(2) 0.02352(9) Uani 1 1 d . . . . .
Br15 Br 0.84579(4) 0.42170(2) 0.19718(2) 0.02876(10) Uani 1 1 d . . . . .
Br16 Br 0.97563(4) 0.54544(2) 0.11808(2) 0.02842(10) Uani 1 1 d . . . . .
Br8 Br 0.38125(4) 0.38773(2) 0.21864(2) 0.02920(10) Uani 1 1 d . . . . .
Br6 Br 0.60330(4) 0.40457(2) 0.42350(2) 0.02977(10) Uani 1 1 d . . . . .
Br13 Br 0.39846(4) 0.67855(2) 0.19896(2) 0.03166(10) Uani 1 1 d . . . . .
Br3 Br 0.38251(4) 0.43352(2) 0.51767(2) 0.03128(10) Uani 1 1 d . . . . .
Br12 Br 0.45230(4) 0.64290(2) 0.05900(2) 0.02839(9) Uani 1 1 d . . . . .
Br2 Br 0.05176(4) 0.34612(2) 0.28869(2) 0.02947(10) Uani 1 1 d . . . . .
Br5 Br 0.84463(4) 0.43172(2) 0.51685(2) 0.03331(11) Uani 1 1 d . . . . .
Br18 Br 0.92815(4) 0.58073(2) 0.25368(2) 0.03264(10) Uani 1 1 d . . . . .
Br9 Br 0.59185(4) 0.31077(2) 0.14035(2) 0.03233(10) Uani 1 1 d . . . . .
Br4 Br 0.62373(5) 0.31934(2) 0.54447(2) 0.03974(13) Uani 1 1 d . . . . .
Br10 Br 0.30781(4) 0.53482(2) 0.14138(2) 0.03935(12) Uani 1 1 d . . . . .
O12 O 0.1176(2) 0.41387(12) 0.48045(13) 0.0275(7) Uani 1 1 d D . . . .
O11 O 0.1125(3) 0.38967(13) 0.17591(11) 0.0268(7) Uani 1 1 d . . . . .
N22 N -0.0447(3) 0.44162(14) 0.36929(12) 0.0183(6) Uani 1 1 d . . . . .
N21 N -0.0304(3) 0.24155(14) 0.14562(13) 0.0204(7) Uani 1 1 d . . . . .
N52 N -0.0129(3) 0.30988(14) 0.39611(12) 0.0176(6) Uani 1 1 d . . . . .
N41 N 0.1962(3) 0.34110(14) 0.06149(12) 0.0191(7) Uani 1 1 d . . . . .
N42 N 0.2330(3) 0.32749(14) 0.38081(13) 0.0198(7) Uani 1 1 d . . . . .
N11 N 0.0972(3) 0.34909(15) 0.15062(13) 0.0199(7) Uani 1 1 d . . . . .
N51 N 0.2136(3) 0.24199(15) 0.13811(13) 0.0221(7) Uani 1 1 d . . . . .
N32 N 0.1910(3) 0.44952(15) 0.34805(14) 0.0237(7) Uani 1 1 d . . . . .
N31 N -0.0515(3) 0.33871(15) 0.06919(13) 0.0212(7) Uani 1 1 d . . . . .
C12 C -0.1389(3) 0.43082(18) 0.34213(16) 0.0225(8) Uani 1 1 d . . . . .
H12 H -0.146538 0.394272 0.324173 0.027 Uiso 1 1 calc R U . . .
C22 C -0.2256(4) 0.47133(18) 0.33938(17) 0.0257(9) Uani 1 1 d . . . . .
H22 H -0.291920 0.462341 0.319971 0.031 Uiso 1 1 calc R U . . .
C101 C -0.0459(4) 0.39784(18) 0.06136(16) 0.0243(9) Uani 1 1 d . . . . .
H101 H 0.019467 0.418694 0.072423 0.029 Uiso 1 1 calc R U . . .
C013 C -0.1090(3) 0.31860(17) 0.41967(15) 0.0203(8) Uani 1 1 d . . . . .
H013 H -0.125805 0.357369 0.431543 0.024 Uiso 1 1 calc R U . . .
C81 C -0.2282(4) 0.3991(2) 0.02227(18) 0.0301(10) Uani 1 1 d . . . . .
H81 H -0.288221 0.419624 0.005448 0.036 Uiso 1 1 calc R U . . .
C015 C 0.2187(4) 0.23346(19) 0.18944(16) 0.0250(9) Uani 1 1 d . . . . .
H015 H 0.160664 0.248980 0.208893 0.030 Uiso 1 1 calc R U . . .
C52 C -0.0351(4) 0.49441(18) 0.39352(15) 0.0228(8) Uani 1 1 d . . . . .
H52 H 0.032445 0.503087 0.412075 0.027 Uiso 1 1 calc R U . . .
C112 C 0.3017(4) 0.32478(18) 0.34136(17) 0.0255(9) Uani 1 1 d . . . . .
H112 H 0.277391 0.341786 0.309798 0.031 Uiso 1 1 calc R U . . .
C018 C 0.3883(4) 0.1798(2) 0.18594(19) 0.0321(10) Uani 1 1 d . . . . .
H018 H 0.448278 0.158513 0.202058 0.039 Uiso 1 1 calc R U . . .
C151 C 0.2906(3) 0.36179(18) 0.08467(16) 0.0238(8) Uani 1 1 d . . . . .
H151 H 0.308284 0.349761 0.118603 0.029 Uiso 1 1 calc R U . . .
C111 C 0.1738(4) 0.35730(19) 0.01278(15) 0.0253(9) Uani 1 1 d . . . . .
H111 H 0.108756 0.342297 -0.004547 0.030 Uiso 1 1 calc R U . . .
C62 C 0.1589(4) 0.47967(18) 0.30525(16) 0.0268(9) Uani 1 1 d . . . . .
H62 H 0.086663 0.472927 0.290337 0.032 Uiso 1 1 calc R U . . .
C01C C 0.3827(4) 0.1880(2) 0.13382(18) 0.0307(10) Uani 1 1 d . . . . .
H01C H 0.439551 0.172263 0.113777 0.037 Uiso 1 1 calc R U . . .
C152 C 0.2690(3) 0.30284(18) 0.42537(16) 0.0237(9) Uani 1 1 d . . . . .
H152 H 0.221313 0.303611 0.453145 0.028 Uiso 1 1 calc R U . . .
C91 C -0.1318(4) 0.4289(2) 0.03789(18) 0.0320(10) Uani 1 1 d . . . . .
H91 H -0.125305 0.470522 0.032385 0.038 Uiso 1 1 calc R U . . .
C32 C -0.2156(4) 0.52468(19) 0.36484(16) 0.0269(9) Uani 1 1 d . . . . .
H32 H -0.274481 0.552918 0.363251 0.032 Uiso 1 1 calc R U . . .
C61 C -0.1465(3) 0.30984(19) 0.05475(15) 0.0233(8) Uani 1 1 d . . . . .
H61 H -0.151754 0.268247 0.060813 0.028 Uiso 1 1 calc R U . . .
C141 C 0.3623(4) 0.39952(19) 0.06134(17) 0.0280(9) Uani 1 1 d . . . . .
H141 H 0.427920 0.413418 0.078895 0.034 Uiso 1 1 calc R U . . .
C102 C 0.2924(4) 0.46091(18) 0.36915(18) 0.0274(9) Uani 1 1 d . . . . .
H102 H 0.314808 0.440965 0.399673 0.033 Uiso 1 1 calc R U . . .
C71 C -0.2349(4) 0.3386(2) 0.03179(17) 0.0285(9) Uani 1 1 d . . . . .
H71 H -0.300800 0.317214 0.022357 0.034 Uiso 1 1 calc R U . . .
C01K C -0.1833(4) 0.27320(19) 0.42706(17) 0.0282(10) Uani 1 1 d . . . . .
H01K H -0.250119 0.280785 0.443867 0.034 Uiso 1 1 calc R U . . .
C122 C 0.4050(4) 0.29839(19) 0.34523(18) 0.0296(10) Uani 1 1 d . . . . .
H122 H 0.450223 0.296226 0.316635 0.035 Uiso 1 1 calc R U . . .
C11 C -0.0955(4) 0.26679(19) 0.17814(18) 0.0303(10) Uani 1 1 d . . . . .
H11 H -0.089806 0.308604 0.183096 0.036 Uiso 1 1 calc R U . . .
C42 C -0.1188(4) 0.53624(18) 0.39257(16) 0.0232(8) Uani 1 1 d . . . . .
H42 H -0.109743 0.572524 0.410809 0.028 Uiso 1 1 calc R U . . .
C01O C 0.0109(4) 0.25389(18) 0.38069(17) 0.0256(9) Uani 1 1 d . . . . .
H01O H 0.079201 0.246793 0.364895 0.031 Uiso 1 1 calc R U . . .
C92 C 0.3656(4) 0.50064(19) 0.3482(2) 0.0364(12) Uani 1 1 d . . . . .
H92 H 0.437153 0.507575 0.363785 0.044 Uiso 1 1 calc R U . . .
C121 C 0.2429(4) 0.3950(2) -0.01239(17) 0.0306(10) Uani 1 1 d . . . . .
H121 H 0.225012 0.405768 -0.046612 0.037 Uiso 1 1 calc R U . . .
C01R C 0.2961(3) 0.21857(18) 0.11117(17) 0.0252(9) Uani 1 1 d . . . . .
H01R H 0.293641 0.223558 0.075372 0.030 Uiso 1 1 calc R U . . .
C72 C 0.2280(4) 0.51959(19) 0.28295(19) 0.0341(12) Uani 1 1 d . . . . .
H72 H 0.203371 0.540007 0.252962 0.041 Uiso 1 1 calc R U . . .
C131 C 0.3373(4) 0.4169(2) 0.01183(18) 0.0316(10) Uani 1 1 d . . . . .
H131 H 0.384695 0.443595 -0.005029 0.038 Uiso 1 1 calc R U . . .
C51 C -0.0396(4) 0.18153(19) 0.13801(19) 0.0349(11) Uani 1 1 d . . . . .
H51 H 0.007321 0.162472 0.114903 0.042 Uiso 1 1 calc R U . . .
C01V C -0.0608(4) 0.20703(19) 0.38723(19) 0.0323(11) Uani 1 1 d . . . . .
H01V H -0.041668 0.168263 0.376113 0.039 Uiso 1 1 calc R U . . .
C142 C 0.3720(4) 0.27672(19) 0.43196(18) 0.0284(9) Uani 1 1 d . . . . .
H142 H 0.395406 0.259979 0.463742 0.034 Uiso 1 1 calc R U . . .
C41 C -0.1157(4) 0.1482(2) 0.16331(19) 0.0367(12) Uani 1 1 d . . . . .
H41 H -0.121882 0.106679 0.157051 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.3042(4) 0.2035(2) 0.21387(19) 0.0325(10) Uani 1 1 d . . . . .
H01Y H 0.305769 0.198888 0.249706 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1722(4) 0.2353(2) 0.2057(2) 0.0382(13) Uani 1 1 d . . . . .
H21 H -0.216050 0.255216 0.229526 0.046 Uiso 1 1 calc R U . . .
C020 C -0.1604(4) 0.2164(2) 0.40991(18) 0.0310(10) Uani 1 1 d . . . . .
H020 H -0.211902 0.184751 0.413683 0.037 Uiso 1 1 calc R U . . .
C82 C 0.3323(4) 0.5300(2) 0.3039(2) 0.0396(13) Uani 1 1 d . . . . .
H82 H 0.381132 0.556995 0.288319 0.048 Uiso 1 1 calc R U . . .
C132 C 0.4414(4) 0.27534(19) 0.3910(2) 0.0332(11) Uani 1 1 d . . . . .
H132 H 0.513725 0.258440 0.394872 0.040 Uiso 1 1 calc R U . . .
C31 C -0.1836(4) 0.1751(2) 0.19793(19) 0.0342(11) Uani 1 1 d . . . . .
H31 H -0.236335 0.152574 0.215677 0.041 Uiso 1 1 calc R U . . .
N12 N 0.1099(3) 0.40286(14) 0.44169(13) 0.0217(7) Uani 1 1 d 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'
Br Br -0.2901 2.4595 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 2.00 0.0970
0.00 -1.00 4.00 0.1240
1.00 1.00 -4.00 0.0910
2.00 -3.00 3.00 0.0820
1.00 -4.00 0.00 0.0640
0.00 -1.00 -2.00 0.0750
-4.00 -4.00 -3.00 0.0710
-4.00 4.00 3.00 0.0700
-1.00 3.00 -3.00 0.0900
0.00 3.00 -1.00 0.0650
4.00 0.00 1.00 0.0150
-1.00 -2.00 2.00 0.0950
-1.00 0.00 -1.00 0.0530
-2.00 -1.00 1.00 0.0650
0.00 1.00 3.00 0.1050
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
Br17 Sb4 Br15 172.147(18) . . ?
Br16 Sb4 Br17 91.924(15) . . ?
Br16 Sb4 Br15 89.861(15) . . ?
Br18 Sb4 Br17 92.801(17) . . ?
Br18 Sb4 Br15 94.772(17) . . ?
Br18 Sb4 Br16 92.173(19) . . ?
Br13 Sb3 Br11 172.223(18) . . ?
Br12 Sb3 Br11 91.673(16) . . ?
Br12 Sb3 Br13 95.218(18) . . ?
Br10 Sb3 Br11 91.354(17) . . ?
Br10 Sb3 Br13 91.856(19) . . ?
Br10 Sb3 Br12 93.207(19) . . ?
Br7 Sb2 Br8 90.496(16) . . ?
Br9 Sb2 Br7 94.976(18) . . ?
Br9 Sb2 Br8 92.912(17) . . ?
Br6 Sb1 Br3 88.744(18) . . ?
Br6 Sb1 Br5 92.895(18) . . ?
Br6 Sb1 Br4 93.834(19) . . ?
Br5 Sb1 Br3 176.909(18) . . ?
Br4 Sb1 Br3 91.610(17) . . ?
Br4 Sb1 Br5 90.895(18) . . ?
N22 Ru2 Br2 90.74(9) . . ?
N52 Ru2 Br2 84.30(9) . . ?
N52 Ru2 N22 93.09(12) . . ?
N52 Ru2 N32 173.61(13) . . ?
N42 Ru2 Br2 89.23(9) . . ?
N42 Ru2 N22 174.86(12) . . ?
N42 Ru2 N52 92.02(12) . . ?
N42 Ru2 N32 87.42(13) . . ?
N32 Ru2 Br2 89.33(10) . . ?
N32 Ru2 N22 87.44(13) . . ?
N12 Ru2 Br2 175.54(10) . . ?
N12 Ru2 N22 88.95(13) . . ?
N12 Ru2 N52 91.27(13) . . ?
N12 Ru2 N42 91.47(14) . . ?
N12 Ru2 N32 95.10(14) . . ?
N21 Ru1 Br1 91.40(10) . . ?
N41 Ru1 Br1 86.84(9) . . ?
N41 Ru1 N21 178.19(13) . . ?
N11 Ru1 Br1 173.62(11) . . ?
N11 Ru1 N21 94.35(14) . . ?
N11 Ru1 N41 87.43(13) . . ?
N11 Ru1 N51 92.65(14) . . ?
N11 Ru1 N31 90.00(14) . . ?
N51 Ru1 Br1 90.25(9) . . ?
N51 Ru1 N21 88.48(12) . . ?
N51 Ru1 N41 91.16(13) . . ?
N31 Ru1 Br1 87.28(9) . . ?
N31 Ru1 N21 89.54(13) . . ?
N31 Ru1 N41 90.75(13) . . ?
N31 Ru1 N51 176.80(13) . . ?
C12 N22 Ru2 124.0(3) . . ?
C12 N22 C52 117.8(3) . . ?
C52 N22 Ru2 118.2(3) . . ?
C11 N21 Ru1 121.1(3) . . ?
C11 N21 C51 118.4(4) . . ?
C51 N21 Ru1 120.5(3) . . ?
C013 N52 Ru2 121.8(3) . . ?
C013 N52 C01O 118.0(3) . . ?
C01O N52 Ru2 119.9(3) . . ?
C151 N41 Ru1 119.1(3) . . ?
C151 N41 C111 117.8(3) . . ?
C111 N41 Ru1 122.8(3) . . ?
C112 N42 Ru2 120.4(3) . . ?
C152 N42 Ru2 121.0(3) . . ?
C152 N42 C112 117.7(4) . . ?
O11 N11 Ru1 171.3(3) . . ?
C015 N51 Ru1 119.8(3) . . ?
C01R N51 Ru1 122.5(3) . . ?
C01R N51 C015 117.6(4) . . ?
C62 N32 Ru2 120.5(3) . . ?
C102 N32 Ru2 121.2(3) . . ?
C102 N32 C62 118.0(4) . . ?
C101 N31 Ru1 120.7(3) . . ?
C101 N31 C61 118.4(4) . . ?
C61 N31 Ru1 120.8(3) . . ?
N22 C12 H12 119.1 . . ?
N22 C12 C22 121.9(4) . . ?
C22 C12 H12 119.1 . . ?
C12 C22 H22 120.1 . . ?
C32 C22 C12 119.8(4) . . ?
C32 C22 H22 120.1 . . ?
N31 C101 H101 119.0 . . ?
N31 C101 C91 122.0(4) . . ?
C91 C101 H101 119.0 . . ?
N52 C013 H013 118.9 . . ?
N52 C013 C01K 122.2(4) . . ?
C01K C013 H013 118.9 . . ?
C91 C81 H81 120.8 . . ?
C71 C81 H81 120.8 . . ?
C71 C81 C91 118.3(4) . . ?
N51 C015 H015 118.8 . . ?
N51 C015 C01Y 122.5(4) . . ?
C01Y C015 H015 118.8 . . ?
N22 C52 H52 118.5 . . ?
N22 C52 C42 122.9(4) . . ?
C42 C52 H52 118.5 . . ?
N42 C112 H112 118.7 . . ?
N42 C112 C122 122.7(4) . . ?
C122 C112 H112 118.7 . . ?
C01C C018 H018 120.9 . . ?
C01Y C018 H018 120.9 . . ?
C01Y C018 C01C 118.2(4) . . ?
N41 C151 H151 118.6 . . ?
N41 C151 C141 122.8(4) . . ?
C141 C151 H151 118.6 . . ?
N41 C111 H111 119.2 . . ?
N41 C111 C121 121.7(4) . . ?
C121 C111 H111 119.2 . . ?
N32 C62 H62 119.1 . . ?
N32 C62 C72 121.8(5) . . ?
C72 C62 H62 119.1 . . ?
C018 C01C H01C 119.9 . . ?
C01R C01C C018 120.3(4) . . ?
C01R C01C H01C 119.9 . . ?
N42 C152 H152 118.8 . . ?
N42 C152 C142 122.5(4) . . ?
C142 C152 H152 118.8 . . ?
C101 C91 C81 119.5(4) . . ?
C101 C91 H91 120.3 . . ?
C81 C91 H91 120.3 . . ?
C22 C32 H32 120.7 . . ?
C42 C32 C22 118.6(4) . . ?
C42 C32 H32 120.7 . . ?
N31 C61 H61 119.0 . . ?
N31 C61 C71 122.0(4) . . ?
C71 C61 H61 119.0 . . ?
C151 C141 H141 120.6 . . ?
C151 C141 C131 118.9(4) . . ?
C131 C141 H141 120.6 . . ?
N32 C102 H102 118.7 . . ?
N32 C102 C92 122.6(5) . . ?
C92 C102 H102 118.7 . . ?
C81 C71 H71 120.2 . . ?
C61 C71 C81 119.7(4) . . ?
C61 C71 H71 120.2 . . ?
C013 C01K H01K 120.1 . . ?
C013 C01K C020 119.8(4) . . ?
C020 C01K H01K 120.1 . . ?
C112 C122 H122 120.6 . . ?
C132 C122 C112 118.8(4) . . ?
C132 C122 H122 120.6 . . ?
N21 C11 H11 118.4 . . ?
N21 C11 C21 123.3(4) . . ?
C21 C11 H11 118.4 . . ?
C52 C42 H42 120.6 . . ?
C32 C42 C52 118.9(4) . . ?
C32 C42 H42 120.6 . . ?
N52 C01O H01O 119.0 . . ?
N52 C01O C01V 122.0(4) . . ?
C01V C01O H01O 119.0 . . ?
C102 C92 H92 120.7 . . ?
C82 C92 C102 118.5(5) . . ?
C82 C92 H92 120.7 . . ?
C111 C121 H121 119.9 . . ?
C131 C121 C111 120.1(4) . . ?
C131 C121 H121 119.9 . . ?
N51 C01R C01C 122.0(4) . . ?
N51 C01R H01R 119.0 . . ?
C01C C01R H01R 119.0 . . ?
C62 C72 H72 120.0 . . ?
C82 C72 C62 120.0(5) . . ?
C82 C72 H72 120.0 . . ?
C141 C131 H131 120.7 . . ?
C121 C131 C141 118.6(4) . . ?
C121 C131 H131 120.7 . . ?
N21 C51 H51 119.5 . . ?
N21 C51 C41 121.0(4) . . ?
C41 C51 H51 119.5 . . ?
C01O C01V H01V 120.0 . . ?
C01O C01V C020 120.0(4) . . ?
C020 C01V H01V 120.0 . . ?
C152 C142 H142 120.7 . . ?
C152 C142 C132 118.6(4) . . ?
C132 C142 H142 120.7 . . ?
C51 C41 H41 119.8 . . ?
C51 C41 C31 120.3(4) . . ?
C31 C41 H41 119.8 . . ?
C015 C01Y C018 119.4(4) . . ?
C015 C01Y H01Y 120.3 . . ?
C018 C01Y H01Y 120.3 . . ?
C11 C21 H21 120.4 . . ?
C31 C21 C11 119.1(4) . . ?
C31 C21 H21 120.4 . . ?
C01K C020 H020 121.0 . . ?
C01V C020 C01K 118.1(4) . . ?
C01V C020 H020 121.0 . . ?
C92 C82 H82 120.5 . . ?
C72 C82 C92 119.1(4) . . ?
C72 C82 H82 120.5 . . ?
C122 C132 C142 119.8(4) . . ?
C122 C132 H132 120.1 . . ?
C142 C132 H132 120.1 . . ?
C41 C31 H31 121.1 . . ?
C21 C31 C41 117.9(4) . . ?
C21 C31 H31 121.1 . . ?
O12 N12 Ru2 176.6(3) . . ?
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
Sb4 Br17 2.7287(5) . ?
Sb4 Br15 2.8311(5) . ?
Sb4 Br16 2.6103(5) . ?
Sb4 Br18 2.5688(6) . ?
Sb3 Br11 3.0267(5) . ?
Sb3 Br13 2.6236(5) . ?
Sb3 Br12 2.6014(5) . ?
Sb3 Br10 2.5397(6) . ?
Sb2 Br7 2.5705(5) . ?
Sb2 Br8 2.6210(6) . ?
Sb2 Br9 2.5621(5) . ?
Sb1 Br6 2.5104(6) . ?
Sb1 Br3 2.8679(6) . ?
Sb1 Br5 2.6907(6) . ?
Sb1 Br4 2.5812(6) . ?
Ru2 Br2 2.4664(6) . ?
Ru2 N22 2.112(3) . ?
Ru2 N52 2.106(3) . ?
Ru2 N42 2.101(3) . ?
Ru2 N32 2.110(3) . ?
Ru2 N12 1.797(4) . ?
Ru1 Br1 2.4715(5) . ?
Ru1 N21 2.122(3) . ?
Ru1 N41 2.106(3) . ?
Ru1 N11 1.765(3) . ?
Ru1 N51 2.104(3) . ?
Ru1 N31 2.100(3) . ?
O12 N12 1.052(4) . ?
O11 N11 1.139(4) . ?
N22 C12 1.335(5) . ?
N22 C52 1.349(5) . ?
N21 C11 1.314(5) . ?
N21 C51 1.366(5) . ?
N52 C013 1.349(5) . ?
N52 C01O 1.356(5) . ?
N41 C151 1.348(5) . ?
N41 C111 1.351(5) . ?
N42 C112 1.358(5) . ?
N42 C152 1.353(5) . ?
N51 C015 1.366(5) . ?
N51 C01R 1.352(5) . ?
N32 C62 1.358(5) . ?
N32 C102 1.342(6) . ?
N31 C101 1.346(5) . ?
N31 C61 1.354(5) . ?
C12 H12 0.9500 . ?
C12 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C32 1.376(6) . ?
C101 H101 0.9500 . ?
C101 C91 1.371(6) . ?
C013 H013 0.9500 . ?
C013 C01K 1.375(6) . ?
C81 H81 0.9500 . ?
C81 C91 1.385(6) . ?
C81 C71 1.384(6) . ?
C015 H015 0.9500 . ?
C015 C01Y 1.366(6) . ?
C52 H52 0.9500 . ?
C52 C42 1.376(6) . ?
C112 H112 0.9500 . ?
C112 C122 1.376(6) . ?
C018 H018 0.9500 . ?
C018 C01C 1.386(6) . ?
C018 C01Y 1.383(6) . ?
C151 H151 0.9500 . ?
C151 C141 1.373(6) . ?
C111 H111 0.9500 . ?
C111 C121 1.376(6) . ?
C62 H62 0.9500 . ?
C62 C72 1.371(6) . ?
C01C H01C 0.9500 . ?
C01C C01R 1.363(6) . ?
C152 H152 0.9500 . ?
C152 C142 1.374(6) . ?
C91 H91 0.9500 . ?
C32 H32 0.9500 . ?
C32 C42 1.371(6) . ?
C61 H61 0.9500 . ?
C61 C71 1.362(6) . ?
C141 H141 0.9500 . ?
C141 C131 1.383(6) . ?
C102 H102 0.9500 . ?
C102 C92 1.386(6) . ?
C71 H71 0.9500 . ?
C01K H01K 0.9500 . ?
C01K C020 1.386(6) . ?
C122 H122 0.9500 . ?
C122 C132 1.368(7) . ?
C11 H11 0.9500 . ?
C11 C21 1.391(6) . ?
C42 H42 0.9500 . ?
C01O H01O 0.9500 . ?
C01O C01V 1.376(6) . ?
C92 H92 0.9500 . ?
C92 C82 1.384(7) . ?
C121 H121 0.9500 . ?
C121 C131 1.370(7) . ?
C01R H01R 0.9500 . ?
C72 H72 0.9500 . ?
C72 C82 1.368(7) . ?
C131 H131 0.9500 . ?
C51 H51 0.9500 . ?
C51 C41 1.377(6) . ?
C01V H01V 0.9500 . ?
C01V C020 1.378(6) . ?
C142 H142 0.9500 . ?
C142 C132 1.394(6) . ?
C41 H41 0.9500 . ?
C41 C31 1.389(6) . ?
C01Y H01Y 0.9500 . ?
C21 H21 0.9500 . ?
C21 C31 1.373(6) . ?
C020 H020 0.9500 . ?
C82 H82 0.9500 . ?
C132 H132 0.9500 . ?
C31 H31 0.9500 . ?
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
Ru2 N22 C12 C22 178.9(3) . . . . ?
Ru2 N22 C52 C42 -178.3(3) . . . . ?
Ru2 N52 C013 C01K 171.7(3) . . . . ?
Ru2 N52 C01O C01V -171.8(4) . . . . ?
Ru2 N42 C112 C122 169.0(3) . . . . ?
Ru2 N42 C152 C142 -167.8(3) . . . . ?
Ru2 N32 C62 C72 -172.8(3) . . . . ?
Ru2 N32 C102 C92 172.6(3) . . . . ?
Ru1 N21 C11 C21 179.2(4) . . . . ?
Ru1 N21 C51 C41 -177.7(4) . . . . ?
Ru1 N41 C151 C141 -172.2(3) . . . . ?
Ru1 N41 C111 C121 172.0(3) . . . . ?
Ru1 N51 C015 C01Y -176.8(3) . . . . ?
Ru1 N51 C01R C01C 177.1(3) . . . . ?
Ru1 N31 C101 C91 179.0(3) . . . . ?
Ru1 N31 C61 C71 -179.7(3) . . . . ?
N22 C12 C22 C32 0.5(6) . . . . ?
N22 C52 C42 C32 -1.6(6) . . . . ?
N21 C11 C21 C31 -1.8(8) . . . . ?
N21 C51 C41 C31 -1.2(8) . . . . ?
N52 C013 C01K C020 -0.2(7) . . . . ?
N52 C01O C01V C020 0.2(7) . . . . ?
N41 C151 C141 C131 -0.4(7) . . . . ?
N41 C111 C121 C131 0.2(7) . . . . ?
N42 C112 C122 C132 -1.8(7) . . . . ?
N42 C152 C142 C132 -0.4(7) . . . . ?
N51 C015 C01Y C018 -1.0(7) . . . . ?
N32 C62 C72 C82 -0.1(7) . . . . ?
N32 C102 C92 C82 0.5(7) . . . . ?
N31 C101 C91 C81 0.9(7) . . . . ?
N31 C61 C71 C81 0.6(6) . . . . ?
C12 N22 C52 C42 2.0(6) . . . . ?
C12 C22 C32 C42 -0.1(6) . . . . ?
C22 C32 C42 C52 0.6(6) . . . . ?
C101 N31 C61 C71 1.4(6) . . . . ?
C013 N52 C01O C01V 1.7(6) . . . . ?
C013 C01K C020 C01V 2.1(7) . . . . ?
C015 N51 C01R C01C -0.8(6) . . . . ?
C52 N22 C12 C22 -1.4(6) . . . . ?
C112 N42 C152 C142 1.3(6) . . . . ?
C112 C122 C132 C142 2.7(7) . . . . ?
C018 C01C C01R N51 0.3(7) . . . . ?
C151 N41 C111 C121 -1.7(6) . . . . ?
C151 C141 C131 C121 -1.2(7) . . . . ?
C111 N41 C151 C141 1.8(6) . . . . ?
C111 C121 C131 C141 1.2(7) . . . . ?
C62 N32 C102 C92 -1.9(6) . . . . ?
C62 C72 C82 C92 -1.2(7) . . . . ?
C01C C018 C01Y C015 0.5(7) . . . . ?
C152 N42 C112 C122 -0.2(6) . . . . ?
C152 C142 C132 C122 -1.6(7) . . . . ?
C91 C81 C71 C61 -1.8(7) . . . . ?
C61 N31 C101 C91 -2.1(6) . . . . ?
C102 N32 C62 C72 1.7(6) . . . . ?
C102 C92 C82 C72 1.1(7) . . . . ?
C71 C81 C91 C101 1.0(7) . . . . ?
C11 N21 C51 C41 0.7(7) . . . . ?
C11 C21 C31 C41 1.2(8) . . . . ?
C01O N52 C013 C01K -1.8(6) . . . . ?
C01O C01V C020 C01K -2.1(8) . . . . ?
C01R N51 C015 C01Y 1.2(6) . . . . ?
C51 N21 C11 C21 0.8(7) . . . . ?
C51 C41 C31 C21 0.2(8) . . . . ?
C01Y C018 C01C C01R -0.1(7) . . . . ?
