#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:01:32 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707578.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_7707578
loop_
_publ_author_name
'Cesari, Cristiana'
'Bortoluzzi, Marco'
'Femoni, Cristina'
'Iapalucci, Maria Carmela'
'Zacchini, Stefano'
_publ_section_title
;
 One-pot atmospheric pressure synthesis of
 [H₃Ru₄(CO)₁₂]<sup/>.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9610
_journal_page_last               9622
_journal_paper_doi               10.1039/d1dt01517f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C51 H70 Br4 K2 N2 O33 Ru8'
_chemical_formula_weight         2445.49
_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_method           SHELXL-2014/7
_audit_update_record
;
2021-05-06 deposited with the CCDC.	2021-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1095(8)
_cell_length_b                   17.8113(7)
_cell_length_c                   22.7190(9)
_cell_measurement_reflns_used    9529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.1485
_cell_measurement_theta_min      2.287
_cell_volume                     7720.9(5)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON2 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            142356
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.454
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.780
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.2916
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1837 (selected reflections only, before parameter refinement)
 R(int) = 0.0720 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.104
_exptl_crystal_description       prism
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.376
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         15106
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0286
_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)+(0.0183P)²+21.7648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12867
_reflns_number_total             15106
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01517f3.cif
_cod_data_source_block           2BrTEA2K2
_cod_depositor_comments
'Adding full bibliography for 7707576--7707590.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7707578
_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   0.504
_shelx_estimated_absorpt_t_max   0.583
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
Ru1 Ru 0.39667(2) 0.10616(2) 0.65903(2) 0.00665(7) Uani 1 1 d . . . . .
Ru2 Ru 0.33030(2) 0.05367(2) 0.74977(2) 0.00685(7) Uani 1 1 d . . . . .
Ru3 Ru 0.14503(2) 0.07901(2) 0.74865(2) 0.00799(7) Uani 1 1 d . . . . .
Ru4 Ru 0.08276(2) 0.14783(2) 0.65663(2) 0.00809(7) Uani 1 1 d . . . . .
Ru5 Ru 0.09928(2) 0.34436(2) 0.64367(2) 0.00794(7) Uani 1 1 d . . . . .
Ru6 Ru 0.17539(2) 0.41495(2) 0.72697(2) 0.00767(7) Uani 1 1 d . . . . .
Ru7 Ru 0.35995(2) 0.39058(2) 0.72910(2) 0.00662(7) Uani 1 1 d . . . . .
Ru8 Ru 0.41310(2) 0.30692(2) 0.64605(2) 0.00666(7) Uani 1 1 d . . . . .
K1 K 0.24914(4) 0.21519(5) 0.53125(4) 0.01226(18) Uani 1 1 d . . . . .
K2 K 0.26056(4) 0.24538(5) 0.85948(4) 0.01232(18) Uani 1 1 d . . . . .
Br1 Br 0.23993(2) 0.04039(2) 0.83300(2) 0.01593(9) Uani 1 1 d . . . . .
Br2 Br 0.05160(2) 0.24147(2) 0.56682(2) 0.01604(9) Uani 1 1 d . . . . .
Br3 Br 0.27755(2) 0.44536(2) 0.80790(2) 0.01632(9) Uani 1 1 d . . . . .
Br4 Br 0.43590(2) 0.19307(2) 0.57290(2) 0.01655(10) Uani 1 1 d . . . . .
C1 C 0.4846(2) 0.0979(2) 0.69540(19) 0.0121(9) Uani 1 1 d . . . . .
C2 C 0.40735(18) 0.0150(2) 0.62321(18) 0.0116(9) Uani 1 1 d . . . . .
C3 C 0.4086(2) 0.0212(2) 0.79246(18) 0.0120(9) Uani 1 1 d . . . . .
C4 C 0.32222(19) -0.0424(2) 0.72101(18) 0.0120(9) Uani 1 1 d . . . . .
C5 C 0.1282(2) -0.0153(3) 0.71763(19) 0.0147(9) Uani 1 1 d . . . . .
C6 C 0.0675(2) 0.0667(2) 0.7925(2) 0.0152(9) Uani 1 1 d . . . . .
C7 C 0.0424(2) 0.0647(2) 0.62197(19) 0.0143(9) Uani 1 1 d . . . . .
C8 C 0.0026(2) 0.1626(2) 0.6958(2) 0.0157(9) Uani 1 1 d . . . . .
C9 C 0.0172(2) 0.3547(2) 0.68093(19) 0.0150(9) Uani 1 1 d . . . . .
C10 C 0.07480(19) 0.4281(2) 0.60023(19) 0.0135(9) Uani 1 1 d . . . . .
C11 C 0.1007(2) 0.4555(2) 0.76328(19) 0.0128(9) Uani 1 1 d . . . . .
C12 C 0.18058(19) 0.5013(2) 0.68316(19) 0.0133(9) Uani 1 1 d . . . . .
C13 C 0.36416(19) 0.4808(2) 0.69030(19) 0.0119(9) Uani 1 1 d . . . . .
C14 C 0.4457(2) 0.4104(2) 0.76628(18) 0.0101(8) Uani 1 1 d . . . . .
C15 C 0.43540(19) 0.3884(2) 0.60225(18) 0.0118(9) Uani 1 1 d . . . . .
C16 C 0.5038(2) 0.3053(2) 0.67695(19) 0.0135(9) Uani 1 1 d . . . . .
O1 O 0.53965(14) 0.09463(17) 0.71865(14) 0.0202(7) Uani 1 1 d . . . . .
O2 O 0.41302(14) -0.04126(17) 0.59891(14) 0.0178(7) Uani 1 1 d . . . . .
O3 O 0.45701(15) 0.00047(17) 0.82034(13) 0.0194(7) Uani 1 1 d . . . . .
O4 O 0.31831(16) -0.10295(17) 0.70359(14) 0.0207(7) Uani 1 1 d . . . . .
O5 O 0.11599(16) -0.07288(18) 0.69703(14) 0.0222(7) Uani 1 1 d . . . . .
O6 O 0.02083(16) 0.0582(2) 0.82130(15) 0.0270(8) Uani 1 1 d . . . . .
O7 O 0.01628(16) 0.01430(19) 0.59850(14) 0.0252(8) Uani 1 1 d . . . . .
O8 O -0.04701(15) 0.17242(19) 0.72141(14) 0.0237(7) Uani 1 1 d . . . . .
O9 O -0.03464(15) 0.36148(19) 0.70418(15) 0.0270(8) Uani 1 1 d . . . . .
O10 O 0.05880(15) 0.48029(18) 0.57287(14) 0.0207(7) Uani 1 1 d . . . . .
O11 O 0.05429(15) 0.48095(18) 0.78669(14) 0.0233(7) Uani 1 1 d . . . . .
O12 O 0.18390(17) 0.55395(18) 0.65489(15) 0.0246(7) Uani 1 1 d . . . . .
O13 O 0.36400(15) 0.53740(17) 0.66650(14) 0.0200(7) Uani 1 1 d . . . . .
O14 O 0.49919(14) 0.42156(17) 0.78958(13) 0.0169(7) Uani 1 1 d . . . . .
O15 O 0.44796(16) 0.43991(17) 0.57383(14) 0.0211(7) Uani 1 1 d . . . . .
O16 O 0.56130(14) 0.30396(19) 0.69519(14) 0.0225(7) Uani 1 1 d . . . . .
C21 C 0.23788(19) 0.1157(2) 0.64606(17) 0.0081(8) Uani 1 1 d . U . . .
O21 O 0.29423(13) 0.11837(15) 0.61942(12) 0.0091(6) Uani 1 1 d . . . . .
O22 O 0.18035(13) 0.13252(15) 0.61765(12) 0.0092(6) Uani 1 1 d . . . . .
O23 O 0.23848(12) 0.09593(15) 0.70132(12) 0.0091(6) Uani 1 1 d . . . . .
C31 C 0.15422(17) 0.2495(2) 0.74943(18) 0.0078(8) Uani 1 1 d . U . . .
O31 O 0.17040(13) 0.31248(15) 0.77295(12) 0.0104(6) Uani 1 1 d . . . . .
O32 O 0.16173(13) 0.19016(15) 0.77943(12) 0.0104(6) Uani 1 1 d . . . . .
O33 O 0.13046(13) 0.24663(15) 0.69403(12) 0.0093(6) Uani 1 1 d . . . . .
C41 C 0.25558(19) 0.3333(2) 0.63271(17) 0.0086(8) Uani 1 1 d . . . . .
O41 O 0.19620(13) 0.32886(16) 0.60462(12) 0.0100(6) Uani 1 1 d . . . . .
O42 O 0.30945(13) 0.30846(15) 0.60942(12) 0.0094(6) Uani 1 1 d . . . . .
O43 O 0.26081(12) 0.36305(15) 0.68528(12) 0.0090(6) Uani 1 1 d . . . . .
C51 C 0.35625(18) 0.2225(2) 0.75080(18) 0.0088(8) Uani 1 1 d . . . . .
O51 O 0.34907(13) 0.28700(15) 0.77250(12) 0.0088(6) Uani 1 1 d . . . . .
O52 O 0.34133(13) 0.16502(15) 0.78131(12) 0.0092(6) Uani 1 1 d . . . . .
O53 O 0.37885(13) 0.21414(15) 0.69775(12) 0.0088(6) Uani 1 1 d . . . . .
C61 C 0.1115(2) 0.1549(3) 0.4283(2) 0.0207(10) Uani 1 1 d . . . . .
C62 C 0.0975(2) 0.0903(3) 0.4677(2) 0.0261(11) Uani 1 1 d . . . . .
H62A H 0.1030 0.0432 0.4462 0.039 Uiso 1 1 calc R U . . .
H62B H 0.0496 0.0938 0.4808 0.039 Uiso 1 1 calc R U . . .
H62C H 0.1308 0.0914 0.5021 0.039 Uiso 1 1 calc R U . . .
C63 C 0.0536(2) 0.1799(3) 0.3858(2) 0.0308(12) Uani 1 1 d . . . . .
H63A H 0.0214 0.2126 0.4061 0.046 Uiso 1 1 calc R U . . .
H63B H 0.0280 0.1359 0.3701 0.046 Uiso 1 1 calc R U . . .
H63C H 0.0733 0.2076 0.3533 0.046 Uiso 1 1 calc R U . . .
O61 O 0.16844(15) 0.18634(19) 0.43105(14) 0.0232(7) Uani 1 1 d . . . . .
C71 C 0.2149(2) 0.3908(3) 0.4731(2) 0.0193(10) Uani 1 1 d . . . . .
C72 C 0.2392(2) 0.4597(3) 0.5055(2) 0.0251(11) Uani 1 1 d . . . . .
H72A H 0.2863 0.4512 0.5237 0.038 Uiso 1 1 calc R U . . .
H72B H 0.2069 0.4713 0.5362 0.038 Uiso 1 1 calc R U . . .
H72C H 0.2405 0.5019 0.4779 0.038 Uiso 1 1 calc R U . . .
C73 C 0.1399(2) 0.3852(3) 0.4535(2) 0.0270(11) Uani 1 1 d . . . . .
H73A H 0.1342 0.3490 0.4211 0.041 Uiso 1 1 calc R U . . .
H73B H 0.1228 0.4345 0.4400 0.041 Uiso 1 1 calc R U . . .
H73C H 0.1128 0.3685 0.4865 0.041 Uiso 1 1 calc R U . . .
O71 O 0.25583(16) 0.34012(18) 0.46336(13) 0.0205(7) Uani 1 1 d . . . . .
C81 C 0.3570(2) 0.3960(3) 0.94366(18) 0.0160(9) Uani 1 1 d . . . . .
C82 C 0.4252(2) 0.4284(3) 0.9256(2) 0.0305(12) Uani 1 1 d . . . . .
H82A H 0.4510 0.3902 0.9046 0.046 Uiso 1 1 calc R U . . .
H82B H 0.4533 0.4445 0.9608 0.046 Uiso 1 1 calc R U . . .
H82C H 0.4159 0.4717 0.8997 0.046 Uiso 1 1 calc R U . . .
C83 C 0.3086(2) 0.4486(3) 0.9730(2) 0.0237(11) Uani 1 1 d . . . . .
H83A H 0.2603 0.4392 0.9581 0.028 Uiso 1 1 calc R U . . .
H83B H 0.3214 0.5006 0.9644 0.028 Uiso 1 1 calc R U . . .
H83C H 0.3125 0.4404 1.0157 0.028 Uiso 1 1 calc R U . . .
O81 O 0.34246(15) 0.33086(18) 0.93660(14) 0.0206(7) Uani 1 1 d . . . . .
C91 C 0.1586(3) 0.6532(3) 0.4880(3) 0.0349(13) Uani 1 1 d . . . . .
C92 C 0.1301(4) 0.6771(4) 0.5433(3) 0.0570(19) Uani 1 1 d . . . . .
H92A H 0.1631 0.7113 0.5640 0.086 Uiso 1 1 calc R U . . .
H92B H 0.1226 0.6330 0.5680 0.086 Uiso 1 1 calc R U . . .
H92C H 0.0854 0.7029 0.5349 0.086 Uiso 1 1 calc R U . . .
C93 C 0.1112(3) 0.6120(3) 0.4468(3) 0.0433(15) Uani 1 1 d . . . . .
H93A H 0.1377 0.5918 0.4146 0.065 Uiso 1 1 calc R U . . .
H93B H 0.0748 0.6461 0.4305 0.065 Uiso 1 1 calc R U . . .
H93C H 0.0894 0.5707 0.4675 0.065 Uiso 1 1 calc R U . . .
O91 O 0.2190(2) 0.6665(3) 0.4766(2) 0.0606(13) Uani 1 1 d . . . . .
C95 C 0.8169(3) 0.1038(3) 0.4680(2) 0.0267(11) Uani 1 1 d . . . . .
C96 C 0.7873(3) 0.0573(3) 0.4183(2) 0.0353(13) Uani 1 1 d . . . . .
H96A H 0.7370 0.0499 0.4226 0.053 Uiso 1 1 calc R U . . .
H96B H 0.8110 0.0085 0.4186 0.053 Uiso 1 1 calc R U . . .
H96C H 0.7945 0.0830 0.3809 0.053 Uiso 1 1 calc R U . . .
C97 C 0.8944(3) 0.1160(3) 0.4713(3) 0.0428(15) Uani 1 1 d . . . . .
H97A H 0.9066 0.1544 0.5010 0.064 Uiso 1 1 calc R U . . .
H97B H 0.9092 0.1327 0.4328 0.064 Uiso 1 1 calc R U . . .
H97C H 0.9182 0.0689 0.4822 0.064 Uiso 1 1 calc R U . . .
O95 O 0.7798(2) 0.1302(3) 0.50374(17) 0.0492(12) Uani 1 1 d . . . . .
N1 N 0.45390(16) 0.6869(2) 0.56716(16) 0.0128(7) Uani 1 1 d . . . . .
C101 C 0.4112(2) 0.6216(3) 0.5418(2) 0.0211(10) Uani 1 1 d . . . . .
H10A H 0.4371 0.5746 0.5514 0.025 Uiso 1 1 calc R U . . .
H10B H 0.3666 0.6194 0.5619 0.025 Uiso 1 1 calc R U . . .
C102 C 0.3944(2) 0.6236(3) 0.4760(2) 0.0295(12) Uani 1 1 d . . . . .
H10C H 0.3588 0.6621 0.4668 0.044 Uiso 1 1 calc R U . . .
H10D H 0.3764 0.5745 0.4628 0.044 Uiso 1 1 calc R U . . .
H10E H 0.4369 0.6355 0.4557 0.044 Uiso 1 1 calc R U . . .
C103 C 0.4217(2) 0.7610(2) 0.5477(2) 0.0172(9) Uani 1 1 d . . . . .
H10F H 0.4520 0.8020 0.5639 0.021 Uiso 1 1 calc R U . . .
H10G H 0.4218 0.7640 0.5042 0.021 Uiso 1 1 calc R U . . .
C104 C 0.3479(2) 0.7749(3) 0.5657(2) 0.0283(12) Uani 1 1 d . . . . .
H10H H 0.3170 0.7352 0.5494 0.043 Uiso 1 1 calc R U . . .
H10I H 0.3316 0.8237 0.5504 0.043 Uiso 1 1 calc R U . . .
H10J H 0.3472 0.7748 0.6088 0.043 Uiso 1 1 calc R U . . .
C105 C 0.4555(2) 0.6781(3) 0.63329(19) 0.0169(9) Uani 1 1 d . . . . .
H10K H 0.4786 0.6299 0.6440 0.020 Uiso 1 1 calc R U . . .
H10L H 0.4067 0.6754 0.6457 0.020 Uiso 1 1 calc R U . . .
C106 C 0.4933(2) 0.7408(3) 0.6673(2) 0.0238(11) Uani 1 1 d . . . . .
H10M H 0.5404 0.7468 0.6532 0.036 Uiso 1 1 calc R U . . .
H10N H 0.4966 0.7283 0.7094 0.036 Uiso 1 1 calc R U . . .
H10O H 0.4671 0.7877 0.6614 0.036 Uiso 1 1 calc R U . . .
C107 C 0.5275(2) 0.6855(3) 0.5453(2) 0.0160(9) Uani 1 1 d . . . . .
H10P H 0.5239 0.6835 0.5016 0.019 Uiso 1 1 calc R U . . .
H10Q H 0.5509 0.7333 0.5567 0.019 Uiso 1 1 calc R U . . .
C108 C 0.5741(2) 0.6214(3) 0.5674(2) 0.0261(11) Uani 1 1 d . . . . .
H10R H 0.5840 0.6267 0.6100 0.039 Uiso 1 1 calc R U . . .
H10S H 0.6182 0.6226 0.5473 0.039 Uiso 1 1 calc R U . . .
H10T H 0.5503 0.5735 0.5592 0.039 Uiso 1 1 calc R U . . .
N2 N 0.74947(17) 0.2000(2) 0.67744(16) 0.0138(8) Uani 1 1 d . . . . .
C201 C 0.7734(2) 0.1763(3) 0.7392(2) 0.0247(11) Uani 1 1 d . . . . .
H20A H 0.8204 0.1978 0.7487 0.030 Uiso 1 1 calc R U . . .
H20B H 0.7780 0.1210 0.7401 0.030 Uiso 1 1 calc R U . . .
C202 C 0.7252(3) 0.1999(3) 0.7869(2) 0.0339(13) Uani 1 1 d . . . . .
H20C H 0.7197 0.2546 0.7863 0.051 Uiso 1 1 calc R U . . .
H20D H 0.7455 0.1841 0.8255 0.051 Uiso 1 1 calc R U . . .
H20E H 0.6793 0.1761 0.7796 0.051 Uiso 1 1 calc R U . . .
C203 C 0.6821(2) 0.1573(3) 0.6602(2) 0.0234(11) Uani 1 1 d . . . . .
H20F H 0.6912 0.1029 0.6655 0.028 Uiso 1 1 calc R U . . .
H20G H 0.6461 0.1716 0.6879 0.028 Uiso 1 1 calc R U . . .
C204 C 0.6526(2) 0.1700(3) 0.5988(2) 0.0351(13) Uani 1 1 d . . . . .
H20H H 0.6431 0.2236 0.5929 0.053 Uiso 1 1 calc R U . . .
H20I H 0.6090 0.1415 0.5924 0.053 Uiso 1 1 calc R U . . .
H20J H 0.6865 0.1532 0.5708 0.053 Uiso 1 1 calc R U . . .
C205 C 0.7355(2) 0.2832(3) 0.6736(2) 0.0191(10) Uani 1 1 d . . . . .
H20K H 0.7261 0.2968 0.6317 0.023 Uiso 1 1 calc R U . . .
H20L H 0.6925 0.2943 0.6945 0.023 Uiso 1 1 calc R U . . .
C206 C 0.7937(2) 0.3324(3) 0.6989(3) 0.0317(13) Uani 1 1 d . . . . .
H20M H 0.7997 0.3242 0.7415 0.048 Uiso 1 1 calc R U . . .
H20N H 0.7821 0.3852 0.6911 0.048 Uiso 1 1 calc R U . . .
H20O H 0.8374 0.3197 0.6805 0.048 Uiso 1 1 calc R U . . .
C207 C 0.8066(2) 0.1811(2) 0.6360(2) 0.0178(10) Uani 1 1 d . . . . .
H20P H 0.7912 0.1984 0.5960 0.021 Uiso 1 1 calc R U . . .
H20Q H 0.8491 0.2100 0.6485 0.021 Uiso 1 1 calc R U . . .
C208 C 0.8265(2) 0.0996(3) 0.6323(2) 0.0224(10) Uani 1 1 d . . . . .
H20R H 0.8424 0.0815 0.6715 0.034 Uiso 1 1 calc R U . . .
H20S H 0.8643 0.0939 0.6052 0.034 Uiso 1 1 calc R U . . .
H20T H 0.7857 0.0703 0.6177 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ru1 C1 90.41(17) . . ?
C2 Ru1 O21 91.45(13) . . ?
C1 Ru1 O21 177.98(15) . . ?
C2 Ru1 O53 176.70(13) . . ?
C1 Ru1 O53 92.83(14) . . ?
O21 Ru1 O53 85.32(10) . . ?
C2 Ru1 Br4 98.48(13) . . ?
C1 Ru1 Br4 95.18(13) . . ?
O21 Ru1 Br4 85.32(7) . . ?
O53 Ru1 Br4 80.59(7) . . ?
C2 Ru1 Ru2 95.90(12) . . ?
C1 Ru1 Ru2 95.00(13) . . ?
O21 Ru1 Ru2 84.03(7) . . ?
O53 Ru1 Ru2 84.48(7) . . ?
Br4 Ru1 Ru2 162.297(17) . . ?
C3 Ru2 C4 86.79(17) . . ?
C3 Ru2 O52 93.09(15) . . ?
C4 Ru2 O52 178.61(15) . . ?
C3 Ru2 O23 177.82(15) . . ?
C4 Ru2 O23 95.37(14) . . ?
O52 Ru2 O23 84.76(10) . . ?
C3 Ru2 Br1 98.05(13) . . ?
C4 Ru2 Br1 97.24(12) . . ?
O52 Ru2 Br1 84.16(7) . . ?
O23 Ru2 Br1 81.42(7) . . ?
C3 Ru2 Ru1 96.39(13) . . ?
C4 Ru2 Ru1 94.96(13) . . ?
O52 Ru2 Ru1 83.68(7) . . ?
O23 Ru2 Ru1 83.72(7) . . ?
Br1 Ru2 Ru1 161.563(17) . . ?
C5 Ru3 C6 88.27(18) . . ?
C5 Ru3 O32 176.50(15) . . ?
C6 Ru3 O32 92.51(15) . . ?
C5 Ru3 O23 93.92(14) . . ?
C6 Ru3 O23 177.06(15) . . ?
O32 Ru3 O23 85.42(10) . . ?
C5 Ru3 Ru4 93.36(13) . . ?
C6 Ru3 Ru4 98.17(13) . . ?
O32 Ru3 Ru4 83.15(7) . . ?
O23 Ru3 Ru4 83.68(7) . . ?
C5 Ru3 Br1 97.92(13) . . ?
C6 Ru3 Br1 96.70(13) . . ?
O32 Ru3 Br1 85.38(7) . . ?
O23 Ru3 Br1 81.07(7) . . ?
Ru4 Ru3 Br1 161.572(17) . . ?
C7 Ru4 C8 88.88(18) . . ?
C7 Ru4 O22 94.36(14) . . ?
C8 Ru4 O22 175.44(15) . . ?
C7 Ru4 O33 177.93(15) . . ?
C8 Ru4 O33 92.22(15) . . ?
O22 Ru4 O33 84.64(10) . . ?
C7 Ru4 Ru3 97.23(13) . . ?
C8 Ru4 Ru3 91.97(13) . . ?
O22 Ru4 Ru3 84.46(7) . . ?
O33 Ru4 Ru3 84.50(7) . . ?
C7 Ru4 Br2 96.05(13) . . ?
C8 Ru4 Br2 97.12(14) . . ?
O22 Ru4 Br2 85.74(7) . . ?
O33 Ru4 Br2 82.07(7) . . ?
Ru3 Ru4 Br2 164.035(16) . . ?
C9 Ru5 C10 88.12(18) . . ?
C9 Ru5 O41 176.87(15) . . ?
C10 Ru5 O41 94.79(14) . . ?
C9 Ru5 O33 93.14(15) . . ?
C10 Ru5 O33 178.66(14) . . ?
O41 Ru5 O33 83.93(10) . . ?
C9 Ru5 Ru6 94.15(13) . . ?
C10 Ru5 Ru6 96.43(13) . . ?
O41 Ru5 Ru6 84.40(7) . . ?
O33 Ru5 Ru6 83.03(7) . . ?
C9 Ru5 Br2 95.85(13) . . ?
C10 Ru5 Br2 98.02(13) . . ?
O41 Ru5 Br2 84.88(7) . . ?
O33 Ru5 Br2 82.31(7) . . ?
Ru6 Ru5 Br2 162.651(17) . . ?
C11 Ru6 C12 88.89(18) . . ?
C11 Ru6 O31 93.46(15) . . ?
C12 Ru6 O31 176.82(15) . . ?
C11 Ru6 O43 177.60(15) . . ?
C12 Ru6 O43 93.23(15) . . ?
O31 Ru6 O43 84.37(10) . . ?
C11 Ru6 Ru5 95.64(12) . . ?
C12 Ru6 Ru5 93.12(12) . . ?
O31 Ru6 Ru5 84.53(7) . . ?
O43 Ru6 Ru5 83.14(7) . . ?
C11 Ru6 Br3 99.69(12) . . ?
C12 Ru6 Br3 98.29(12) . . ?
O31 Ru6 Br3 83.42(7) . . ?
O43 Ru6 Br3 81.12(7) . . ?
Ru5 Ru6 Br3 161.010(17) . . ?
C14 Ru7 C13 89.46(17) . . ?
C14 Ru7 O51 93.56(14) . . ?
C13 Ru7 O51 176.82(13) . . ?
C14 Ru7 O43 177.85(14) . . ?
C13 Ru7 O43 92.20(14) . . ?
O51 Ru7 O43 84.81(10) . . ?
C14 Ru7 Br3 99.67(13) . . ?
C13 Ru7 Br3 92.62(13) . . ?
O51 Ru7 Br3 85.88(7) . . ?
O43 Ru7 Br3 81.63(7) . . ?
C14 Ru7 Ru8 93.91(13) . . ?
C13 Ru7 Ru8 96.99(13) . . ?
O51 Ru7 Ru8 83.83(7) . . ?
O43 Ru7 Ru8 84.52(7) . . ?
Br3 Ru7 Ru8 163.428(17) . . ?
C15 Ru8 C16 88.70(18) . . ?
C15 Ru8 O42 90.98(14) . . ?
C16 Ru8 O42 179.23(15) . . ?
C15 Ru8 O53 175.65(14) . . ?
C16 Ru8 O53 95.06(15) . . ?
O42 Ru8 O53 85.28(10) . . ?
C15 Ru8 Ru7 92.94(13) . . ?
C16 Ru8 Ru7 97.33(13) . . ?
O42 Ru8 Ru7 83.39(7) . . ?
O53 Ru8 Ru7 84.43(7) . . ?
C15 Ru8 Br4 102.33(13) . . ?
C16 Ru8 Br4 92.46(13) . . ?
O42 Ru8 Br4 86.92(7) . . ?
O53 Ru8 Br4 79.73(7) . . ?
Ru7 Ru8 Br4 162.046(17) . . ?
O42 K1 O71 80.47(9) . . ?
O42 K1 O61 152.00(10) . . ?
O71 K1 O61 73.88(10) . . ?
O42 K1 O21 78.31(8) . . ?
O71 K1 O21 155.05(9) . . ?
O61 K1 O21 129.12(10) . . ?
O42 K1 O22 93.59(8) . . ?
O71 K1 O22 149.04(9) . . ?
O61 K1 O22 102.57(9) . . ?
O21 K1 O22 46.16(7) . . ?
O42 K1 O41 46.85(7) . . ?
O71 K1 O41 77.22(9) . . ?
O61 K1 O41 114.86(9) . . ?
O21 K1 O41 97.30(8) . . ?
O22 K1 O41 76.72(8) . . ?
O42 K1 O81 113.61(8) . 4_565 ?
O71 K1 O81 76.53(9) . 4_565 ?
O61 K1 O81 71.31(9) . 4_565 ?
O21 K1 O81 100.21(8) . 4_565 ?
O22 K1 O81 132.45(9) . 4_565 ?
O41 K1 O81 149.81(9) . 4_565 ?
O42 K1 C41 23.54(8) . . ?
O71 K1 C41 82.29(10) . . ?
O61 K1 C41 137.87(10) . . ?
O21 K1 C41 83.48(9) . . ?
O22 K1 C41 80.76(9) . . ?
O41 K1 C41 24.10(8) . . ?
O81 K1 C41 135.85(9) 4_565 . ?
O42 K1 C21 81.12(9) . . ?
O71 K1 C21 158.92(10) . . ?
O61 K1 C21 121.37(10) . . ?
O21 K1 C21 23.30(8) . . ?
O22 K1 C21 23.76(8) . . ?
O41 K1 C21 82.71(9) . . ?
O81 K1 C21 120.65(10) 4_565 . ?
C41 K1 C21 76.74(10) . . ?
O42 K1 C83 130.71(10) . 4_565 ?
O71 K1 C83 116.87(11) . 4_565 ?
O61 K1 C83 72.62(11) . 4_565 ?
O21 K1 C83 69.46(10) . 4_565 ?
O22 K1 C83 90.09(10) . 4_565 ?
O41 K1 C83 165.86(10) . 4_565 ?
O81 K1 C83 42.50(10) 4_565 4_565 ?
C41 K1 C83 149.35(11) . 4_565 ?
C21 K1 C83 83.15(11) . 4_565 ?
O42 K1 C71 75.77(10) . . ?
O71 K1 C71 18.46(9) . . ?
O61 K1 C71 76.35(11) . . ?
O21 K1 C71 153.60(10) . . ?
O22 K1 C71 130.69(9) . . ?
O41 K1 C71 60.80(9) . . ?
O81 K1 C71 94.68(10) 4_565 . ?
C41 K1 C71 70.73(11) . . ?
C21 K1 C71 143.43(11) . . ?
C83 K1 C71 133.29(11) 4_565 . ?
O42 K1 Br4 60.83(6) . . ?
O71 K1 Br4 99.15(7) . . ?
O61 K1 Br4 133.90(7) . . ?
O21 K1 Br4 58.80(5) . . ?
O22 K1 Br4 104.35(6) . . ?
O41 K1 Br4 107.36(6) . . ?
O81 K1 Br4 62.86(6) 4_565 . ?
C41 K1 Br4 83.31(7) . . ?
C21 K1 Br4 80.61(7) . . ?
C83 K1 Br4 70.64(8) 4_565 . ?
C71 K1 Br4 111.02(8) . . ?
O32 K2 O81 166.78(9) . . ?
O32 K2 O61 96.40(9) . 4_566 ?
O81 K2 O61 74.80(10) . 4_566 ?
O32 K2 O51 92.77(8) . . ?
O81 K2 O51 87.59(9) . . ?
O61 K2 O51 137.75(10) 4_566 . ?
O32 K2 O31 46.56(8) . . ?
O81 K2 O31 121.12(9) . . ?
O61 K2 O31 80.64(9) 4_566 . ?
O51 K2 O31 76.24(8) . . ?
O32 K2 O52 77.26(8) . . ?
O81 K2 O52 111.87(9) . . ?
O61 K2 O52 173.21(9) 4_566 . ?
O51 K2 O52 46.15(8) . . ?
O31 K2 O52 96.41(8) . . ?
O32 K2 O71 108.08(9) . 4_566 ?
O81 K2 O71 78.96(9) . 4_566 ?
O61 K2 O71 72.04(9) 4_566 4_566 ?
O51 K2 O71 142.34(9) . 4_566 ?
O31 K2 O71 140.38(9) . 4_566 ?
O52 K2 O71 107.39(9) . 4_566 ?
O32 K2 C31 23.58(9) . . ?
O81 K2 C31 144.87(10) . . ?
O61 K2 C31 93.06(9) 4_566 . ?
O51 K2 C31 79.59(9) . . ?
O31 K2 C31 23.94(9) . . ?
O52 K2 C31 82.09(9) . . ?
O71 K2 C31 129.21(10) 4_566 . ?
O32 K2 C51 80.97(9) . . ?
O81 K2 C51 103.57(10) . . ?
O61 K2 C51 158.73(10) 4_566 . ?
O51 K2 C51 23.17(9) . . ?
O31 K2 C51 82.40(9) . . ?
O52 K2 C51 23.62(9) . . ?
O71 K2 C51 128.95(10) 4_566 . ?
C31 K2 C51 76.05(9) . . ?
O32 K2 Br1 58.36(6) . . ?
O81 K2 Br1 134.40(7) . . ?
O61 K2 Br1 117.72(8) 4_566 . ?
O51 K2 Br1 102.16(6) . . ?
O31 K2 Br1 104.43(6) . . ?
O52 K2 Br1 56.92(6) . . ?
O71 K2 Br1 66.19(7) 4_566 . ?
C31 K2 Br1 80.54(8) . . ?
C51 K2 Br1 78.99(7) . . ?
O32 K2 Br3 101.63(6) . . ?
O81 K2 Br3 67.57(7) . . ?
O61 K2 Br3 80.48(7) 4_566 . ?
O51 K2 Br3 57.27(6) . . ?
O31 K2 Br3 55.96(6) . . ?
O52 K2 Br3 103.02(6) . . ?
O71 K2 Br3 141.20(7) 4_566 . ?
C31 K2 Br3 78.06(7) . . ?
C51 K2 Br3 79.42(8) . . ?
Br1 K2 Br3 152.61(3) . . ?
O32 K2 K1 129.97(6) . 4_566 ?
O81 K2 K1 48.47(7) . 4_566 ?
O61 K2 K1 43.11(6) 4_566 4_566 ?
O51 K2 K1 136.05(6) . 4_566 ?
O31 K2 K1 123.09(6) . 4_566 ?
O52 K2 K1 140.46(6) . 4_566 ?
O71 K2 K1 42.92(6) 4_566 4_566 ?
C31 K2 K1 135.16(7) . 4_566 ?
C51 K2 K1 148.07(7) . 4_566 ?
Br1 K2 K1 108.70(3) . 4_566 ?
Br3 K2 K1 98.53(3) . 4_566 ?
Ru2 Br1 Ru3 84.703(16) . . ?
Ru2 Br1 K2 87.720(19) . . ?
Ru3 Br1 K2 85.669(19) . . ?
Ru5 Br2 Ru4 82.828(16) . . ?
Ru7 Br3 Ru6 84.168(16) . . ?
Ru7 Br3 K2 85.774(19) . . ?
Ru6 Br3 K2 87.130(18) . . ?
Ru1 Br4 Ru8 85.475(16) . . ?
Ru1 Br4 K1 86.666(19) . . ?
Ru8 Br4 K1 83.625(19) . . ?
O1 C1 Ru1 178.2(4) . . ?
O2 C2 Ru1 177.6(4) . . ?
O3 C3 Ru2 178.5(4) . . ?
O4 C4 Ru2 178.7(4) . . ?
O5 C5 Ru3 177.7(4) . . ?
O6 C6 Ru3 177.6(4) . . ?
O7 C7 Ru4 177.4(4) . . ?
O8 C8 Ru4 178.5(4) . . ?
O9 C9 Ru5 179.7(5) . . ?
O10 C10 Ru5 179.3(4) . . ?
O11 C11 Ru6 179.2(4) . . ?
O12 C12 Ru6 178.5(4) . . ?
O13 C13 Ru7 177.3(3) . . ?
O14 C14 Ru7 178.9(4) . . ?
O15 C15 Ru8 178.4(4) . . ?
O16 C16 Ru8 178.5(4) . . ?
O21 C21 O22 118.7(4) . . ?
O21 C21 O23 120.6(3) . . ?
O22 C21 O23 120.7(3) . . ?
O21 C21 K1 59.1(2) . . ?
O22 C21 K1 63.2(2) . . ?
O23 C21 K1 161.1(3) . . ?
C21 O21 Ru1 125.7(2) . . ?
C21 O21 K1 97.5(2) . . ?
Ru1 O21 K1 128.27(11) . . ?
C21 O22 Ru4 124.7(2) . . ?
C21 O22 K1 93.0(2) . . ?
Ru4 O22 K1 132.30(12) . . ?
C21 O23 Ru2 123.4(2) . . ?
C21 O23 Ru3 123.7(2) . . ?
Ru2 O23 Ru3 111.71(12) . . ?
O32 C31 O31 119.6(4) . . ?
O32 C31 O33 120.5(4) . . ?
O31 C31 O33 119.9(4) . . ?
O32 C31 K2 60.00(19) . . ?
O31 C31 K2 63.5(2) . . ?
O33 C31 K2 159.5(2) . . ?
C31 O31 Ru6 124.8(3) . . ?
C31 O31 K2 92.5(2) . . ?
Ru6 O31 K2 132.27(11) . . ?
C31 O32 Ru3 126.5(3) . . ?
C31 O32 K2 96.4(2) . . ?
Ru3 O32 K2 129.97(12) . . ?
C31 O33 Ru4 122.0(2) . . ?
C31 O33 Ru5 123.3(2) . . ?
Ru4 O33 Ru5 110.84(11) . . ?
O42 C41 O41 119.5(4) . . ?
O42 C41 O43 120.2(3) . . ?
O41 C41 O43 120.3(3) . . ?
O42 C41 K1 56.9(2) . . ?
O41 C41 K1 65.8(2) . . ?
O43 C41 K1 161.5(3) . . ?
C41 O41 Ru5 123.9(3) . . ?
C41 O41 K1 90.1(2) . . ?
Ru5 O41 K1 133.37(12) . . ?
C41 O42 Ru8 127.6(2) . . ?
C41 O42 K1 99.6(2) . . ?
Ru8 O42 K1 128.44(12) . . ?
C41 O43 Ru6 123.9(2) . . ?
C41 O43 Ru7 122.5(2) . . ?
Ru6 O43 Ru7 111.77(12) . . ?
O51 C51 O52 119.1(4) . . ?
O51 C51 O53 120.8(4) . . ?
O52 C51 O53 120.1(4) . . ?
O51 C51 K2 60.0(2) . . ?
O52 C51 K2 61.7(2) . . ?
O53 C51 K2 164.0(2) . . ?
C51 O51 Ru7 126.8(3) . . ?
C51 O51 K2 96.8(2) . . ?
Ru7 O51 K2 130.35(11) . . ?
C51 O52 Ru2 126.1(3) . . ?
C51 O52 K2 94.7(2) . . ?
Ru2 O52 K2 130.10(11) . . ?
C51 O53 Ru1 123.1(2) . . ?
C51 O53 Ru8 122.7(2) . . ?
Ru1 O53 Ru8 113.83(12) . . ?
O61 C61 C62 120.7(4) . . ?
O61 C61 C63 121.5(5) . . ?
C62 C61 C63 117.9(4) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 O61 K1 126.2(3) . . ?
C61 O61 K2 140.4(3) . 4_565 ?
K1 O61 K2 93.41(9) . 4_565 ?
O71 C71 C73 121.0(4) . . ?
O71 C71 C72 120.7(4) . . ?
C73 C71 C72 118.2(4) . . ?
O71 C71 K1 44.7(2) . . ?
C73 C71 K1 102.4(3) . . ?
C72 C71 K1 120.7(3) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 O71 K1 116.9(3) . . ?
C71 O71 K2 127.0(3) . 4_565 ?
K1 O71 K2 92.16(10) . 4_565 ?
O81 C81 C83 121.2(4) . . ?
O81 C81 C82 122.1(4) . . ?
C83 C81 C82 116.6(4) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 K1 82.3(3) . 4_566 ?
C81 C83 H83A 109.5 . . ?
K1 C83 H83A 70.2 4_566 . ?
C81 C83 H83B 109.5 . . ?
K1 C83 H83B 167.0 4_566 . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
K1 C83 H83C 59.9 4_566 . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 O81 K2 137.8(3) . . ?
C81 O81 K1 108.2(3) . 4_566 ?
K2 O81 K1 88.01(9) . 4_566 ?
O91 C91 C92 121.9(6) . . ?
O91 C91 C93 121.5(6) . . ?
C92 C91 C93 116.6(5) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O95 C95 C96 121.2(5) . . ?
O95 C95 C97 121.9(5) . . ?
C96 C95 C97 117.0(4) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C105 N1 C103 111.5(3) . . ?
C105 N1 C101 106.2(3) . . ?
C103 N1 C101 110.9(3) . . ?
C105 N1 C107 110.9(3) . . ?
C103 N1 C107 106.7(3) . . ?
C101 N1 C107 110.6(3) . . ?
C102 C101 N1 116.0(4) . . ?
C102 C101 H10A 108.3 . . ?
N1 C101 H10A 108.3 . . ?
C102 C101 H10B 108.3 . . ?
N1 C101 H10B 108.3 . . ?
H10A C101 H10B 107.4 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C104 C103 N1 115.8(4) . . ?
C104 C103 H10F 108.3 . . ?
N1 C103 H10F 108.3 . . ?
C104 C103 H10G 108.3 . . ?
N1 C103 H10G 108.3 . . ?
H10F C103 H10G 107.4 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
N1 C105 C106 114.5(4) . . ?
N1 C105 H10K 108.6 . . ?
C106 C105 H10K 108.6 . . ?
N1 C105 H10L 108.6 . . ?
C106 C105 H10L 108.6 . . ?
H10K C105 H10L 107.6 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C108 C107 N1 116.2(4) . . ?
C108 C107 H10P 108.2 . . ?
N1 C107 H10P 108.2 . . ?
C108 C107 H10Q 108.2 . . ?
N1 C107 H10Q 108.2 . . ?
H10P C107 H10Q 107.4 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C205 N2 C201 111.8(3) . . ?
C205 N2 C207 108.3(3) . . ?
C201 N2 C207 108.8(3) . . ?
C205 N2 C203 109.3(3) . . ?
C201 N2 C203 107.8(3) . . ?
C207 N2 C203 110.9(3) . . ?
N2 C201 C202 114.9(4) . . ?
N2 C201 H20A 108.5 . . ?
C202 C201 H20A 108.5 . . ?
N2 C201 H20B 108.5 . . ?
C202 C201 H20B 108.5 . . ?
H20A C201 H20B 107.5 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
C204 C203 N2 115.6(4) . . ?
C204 C203 H20F 108.4 . . ?
N2 C203 H20F 108.4 . . ?
C204 C203 H20G 108.4 . . ?
N2 C203 H20G 108.4 . . ?
H20F C203 H20G 107.4 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
C206 C205 N2 115.1(4) . . ?
C206 C205 H20K 108.5 . . ?
N2 C205 H20K 108.5 . . ?
C206 C205 H20L 108.5 . . ?
N2 C205 H20L 108.5 . . ?
H20K C205 H20L 107.5 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C208 C207 N2 116.2(4) . . ?
C208 C207 H20P 108.2 . . ?
N2 C207 H20P 108.2 . . ?
C208 C207 H20Q 108.2 . . ?
N2 C207 H20Q 108.2 . . ?
H20P C207 H20Q 107.4 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
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
Ru1 C2 1.833(5) . ?
Ru1 C1 1.837(4) . ?
Ru1 O21 2.120(2) . ?
Ru1 O53 2.150(3) . ?
Ru1 Br4 2.6364(5) . ?
Ru1 Ru2 2.6497(4) . ?
Ru2 C3 1.832(4) . ?
Ru2 C4 1.835(4) . ?
Ru2 O52 2.115(3) . ?
Ru2 O23 2.155(2) . ?
Ru2 Br1 2.6411(5) . ?
Ru3 C5 1.842(5) . ?
Ru3 C6 1.843(4) . ?
Ru3 O32 2.118(3) . ?
Ru3 O23 2.156(3) . ?
Ru3 Ru4 2.6485(5) . ?
Ru3 Br1 2.6550(5) . ?
Ru4 C7 1.828(4) . ?
Ru4 C8 1.833(4) . ?
Ru4 O22 2.126(3) . ?
Ru4 O33 2.136(3) . ?
Ru4 Br2 2.6766(5) . ?
Ru5 C9 1.832(4) . ?
Ru5 C10 1.836(4) . ?
Ru5 O41 2.115(3) . ?
Ru5 O33 2.149(3) . ?
Ru5 Ru6 2.6406(4) . ?
Ru5 Br2 2.6572(5) . ?
Ru6 C11 1.837(4) . ?
Ru6 C12 1.837(4) . ?
Ru6 O31 2.108(3) . ?
Ru6 O43 2.142(3) . ?
Ru6 Br3 2.6624(5) . ?
Ru7 C14 1.837(4) . ?
Ru7 C13 1.837(4) . ?
Ru7 O51 2.108(3) . ?
Ru7 O43 2.148(2) . ?
Ru7 Br3 2.6361(5) . ?
Ru7 Ru8 2.6503(5) . ?
Ru8 C15 1.823(4) . ?
Ru8 C16 1.833(4) . ?
Ru8 O42 2.106(2) . ?
Ru8 O53 2.151(3) . ?
Ru8 Br4 2.6729(6) . ?
K1 O42 2.649(3) . ?
K1 O71 2.714(3) . ?
K1 O61 2.727(3) . ?
K1 O21 2.746(3) . ?
K1 O22 2.835(3) . ?
K1 O41 2.844(3) . ?
K1 O81 2.983(3) 4_565 ?
K1 C41 3.118(4) . ?
K1 C21 3.170(4) . ?
K1 C83 3.424(5) 4_565 ?
K1 C71 3.444(5) . ?
K1 Br4 3.6625(9) . ?
K2 O32 2.732(3) . ?
K2 O81 2.745(3) . ?
K2 O61 2.746(3) 4_566 ?
K2 O51 2.772(3) . ?
K2 O31 2.808(3) . ?
K2 O52 2.808(3) . ?
K2 O71 2.814(3) 4_566 ?
K2 C31 3.134(4) . ?
K2 C51 3.179(4) . ?
K2 Br1 3.7177(10) . ?
K2 Br3 3.7694(10) . ?
K2 K1 3.9831(13) 4_566 ?
C1 O1 1.152(5) . ?
C2 O2 1.152(5) . ?
C3 O3 1.152(5) . ?
C4 O4 1.150(5) . ?
C5 O5 1.147(5) . ?
C6 O6 1.145(5) . ?
C7 O7 1.144(5) . ?
C8 O8 1.153(5) . ?
C9 O9 1.155(5) . ?
C10 O10 1.149(5) . ?
C11 O11 1.151(5) . ?
C12 O12 1.141(5) . ?
C13 O13 1.143(5) . ?
C14 O14 1.141(5) . ?
C15 O15 1.155(5) . ?
C16 O16 1.154(5) . ?
C21 O21 1.265(4) . ?
C21 O22 1.279(4) . ?
C21 O23 1.303(5) . ?
C31 O32 1.262(5) . ?
C31 O31 1.273(5) . ?
C31 O33 1.315(5) . ?
C41 O42 1.263(4) . ?
C41 O41 1.273(4) . ?
C41 O43 1.305(5) . ?
C51 O51 1.260(5) . ?
C51 O52 1.278(5) . ?
C51 O53 1.311(5) . ?
C61 O61 1.223(5) . ?
C61 C62 1.492(7) . ?
C61 C63 1.495(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O61 K2 2.746(3) 4_565 ?
C71 O71 1.222(5) . ?
C71 C73 1.481(6) . ?
C71 C72 1.493(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O71 K2 2.815(3) 4_565 ?
C81 O81 1.203(5) . ?
C81 C83 1.499(6) . ?
C81 C82 1.503(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 K1 3.424(5) 4_566 ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O81 K1 2.984(3) 4_566 ?
C91 O91 1.218(6) . ?
C91 C92 1.460(9) . ?
C91 C93 1.463(8) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C95 O95 1.204(6) . ?
C95 C96 1.486(7) . ?
C95 C97 1.494(7) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N1 C105 1.509(5) . ?
N1 C103 1.513(5) . ?
N1 C101 1.515(5) . ?
N1 C107 1.518(5) . ?
C101 C102 1.514(7) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.510(6) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.517(6) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.516(6) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
N2 C205 1.508(6) . ?
N2 C201 1.512(6) . ?
N2 C207 1.518(5) . ?
N2 C203 1.527(5) . ?
C201 C202 1.518(7) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.493(7) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.505(6) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.503(6) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
