#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:01:32 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268730 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707581.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_7707581
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            'C39 H36 Br4 K0.5 N1.5 O33 Ru10'
_chemical_formula_weight         2403.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 99.623(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.7547(15)
_cell_length_b                   13.3024(6)
_cell_length_c                   32.2056(15)
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.180
_cell_measurement_theta_min      2.479
_cell_volume                     13412.7(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            86381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.663
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.682
_exptl_absorpt_correction_T_max  0.5628
_exptl_absorpt_correction_T_min  0.4078
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1342 (selected reflections only, before parameter refinement)
 R(int) = 0.0631 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.381
_exptl_crystal_description       prism
_exptl_crystal_F_000             9072
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         13176
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0529
_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)+(0.0268P)²+426.8114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11687
_reflns_number_total             13176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01517f3.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707576--7707590.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C39 H36 Br4 K0.50 N1.50 O33 Ru10'
_cod_database_code               7707581
_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   0.540
_shelx_estimated_absorpt_t_max   0.766
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.69917(2) 0.20977(5) 0.40531(2) 0.01487(14) Uani 1 1 d . . . . .
Ru2 Ru 0.65531(2) 0.09704(5) 0.44955(2) 0.01583(14) Uani 1 1 d . . . . .
Ru3 Ru 0.68941(2) 0.17543(5) 0.29412(2) 0.01822(14) Uani 1 1 d . . . . .
Ru4 Ru 0.63632(2) 0.03783(5) 0.25695(2) 0.01800(14) Uani 1 1 d . . . . .
Ru5 Ru 0.57667(2) -0.11232(5) 0.31570(2) 0.01565(14) Uani 1 1 d . . . . .
Ru6 Ru 0.58698(2) -0.08984(5) 0.39801(2) 0.01553(14) Uani 1 1 d . . . . .
Ru7 Ru 0.64554(2) 0.38992(5) 0.33585(2) 0.01896(15) Uani 1 1 d . . . . .
Ru8 Ru 0.56170(2) 0.40719(5) 0.32521(2) 0.02013(15) Uani 1 1 d . . . . .
Ru9 Ru 0.50307(2) 0.25543(5) 0.38547(2) 0.01805(14) Uani 1 1 d . . . . .
Ru10 Ru 0.54244(2) 0.12227(5) 0.43875(2) 0.01580(14) Uani 1 1 d . . . . .
Br1 Br 0.72524(3) 0.31845(8) 0.34651(3) 0.0327(2) Uani 1 1 d . . . . .
Br2 Br 0.59710(3) -0.01484(7) 0.47509(3) 0.0293(2) Uani 1 1 d . . . . .
Br3 Br 0.57071(3) -0.07897(7) 0.23521(3) 0.02535(19) Uani 1 1 d . . . . .
Br4 Br 0.48037(3) 0.37014(7) 0.32010(3) 0.0296(2) Uani 1 1 d . . . . .
C1 C 0.7500(3) 0.1421(7) 0.4191(3) 0.0225(18) Uani 1 1 d . . . . .
C2 C 0.7173(3) 0.2967(7) 0.4492(3) 0.0205(17) Uani 1 1 d . . . . .
C3 C 0.7005(3) 0.0136(7) 0.4690(3) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.6675(3) 0.1679(7) 0.4991(3) 0.0230(18) Uani 1 1 d . . . . .
C5 C 0.7373(3) 0.0989(8) 0.2924(3) 0.032(2) Uani 1 1 d . . . . .
C6 C 0.6965(3) 0.2337(8) 0.2442(3) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.6772(3) -0.0625(8) 0.2609(3) 0.036(2) Uani 1 1 d . . . . .
C8 C 0.6440(3) 0.0626(8) 0.2028(3) 0.034(2) Uani 1 1 d . . . . .
C9 C 0.6146(3) -0.2173(7) 0.3170(3) 0.0257(19) Uani 1 1 d . . . . .
C10 C 0.5344(3) -0.2081(7) 0.3111(3) 0.0223(18) Uani 1 1 d . . . . .
C11 C 0.6255(3) -0.1918(6) 0.4116(3) 0.0254(19) Uani 1 1 d . . . . .
C12 C 0.5440(3) -0.1776(7) 0.4046(3) 0.0219(18) Uani 1 1 d . . . . .
C13 C 0.6554(4) 0.4925(7) 0.3738(3) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.6519(3) 0.4773(7) 0.2932(3) 0.029(2) Uani 1 1 d . . . . .
C15 C 0.5573(3) 0.5004(7) 0.2826(3) 0.026(2) Uani 1 1 d . . . . .
C16 C 0.5604(4) 0.5130(7) 0.3617(3) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.5061(3) 0.3528(8) 0.4262(3) 0.033(2) Uani 1 1 d . . . . .
C18 C 0.4492(3) 0.2261(9) 0.3935(3) 0.035(2) Uani 1 1 d . . . . .
C19 C 0.5400(3) 0.1952(7) 0.4868(3) 0.0257(19) Uani 1 1 d . . . . .
C20 C 0.4931(3) 0.0597(7) 0.4463(3) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.7817(2) 0.1009(5) 0.4257(2) 0.0341(16) Uani 1 1 d . . . . .
O2 O 0.7285(2) 0.3509(5) 0.47583(19) 0.0304(15) Uani 1 1 d . . . . .
O3 O 0.7276(2) -0.0402(5) 0.4806(3) 0.047(2) Uani 1 1 d . . . . .
O4 O 0.6737(2) 0.2104(7) 0.5300(2) 0.046(2) Uani 1 1 d . . . . .
O5 O 0.7667(2) 0.0524(7) 0.2902(3) 0.056(2) Uani 1 1 d . . . . .
O6 O 0.6996(3) 0.2744(7) 0.2136(2) 0.054(2) Uani 1 1 d . . . . .
O7 O 0.7027(2) -0.1238(7) 0.2647(3) 0.062(3) Uani 1 1 d . . . . .
O8 O 0.6487(3) 0.0711(8) 0.1690(2) 0.064(3) Uani 1 1 d . . . . .
O9 O 0.6379(2) -0.2842(5) 0.3188(3) 0.0419(18) Uani 1 1 d . . . . .
O10 O 0.5083(2) -0.2680(5) 0.3076(2) 0.0298(15) Uani 1 1 d . . . . .
O11 O 0.6502(2) -0.2476(5) 0.4237(2) 0.0439(19) Uani 1 1 d D . . . .
O12 O 0.5168(2) -0.2307(5) 0.4093(2) 0.0323(15) Uani 1 1 d . . . . .
O13 O 0.6647(3) 0.5481(5) 0.3989(2) 0.064(3) Uani 1 1 d . U . . .
O14 O 0.6561(3) 0.5292(6) 0.2665(2) 0.0430(19) Uani 1 1 d . . . . .
O15 O 0.5546(2) 0.5600(5) 0.2567(2) 0.0357(16) Uani 1 1 d . . . . .
O16 O 0.5604(3) 0.5797(6) 0.3838(3) 0.060(3) Uani 1 1 d . . . . .
O17 O 0.5095(3) 0.4118(6) 0.4525(2) 0.055(2) Uani 1 1 d . . . . .
O18 O 0.4147(2) 0.2101(8) 0.3989(3) 0.061(2) Uani 1 1 d . . . . .
O19 O 0.5387(2) 0.2385(6) 0.5169(2) 0.0397(18) Uani 1 1 d . . . . .
O20 O 0.4625(2) 0.0176(6) 0.4501(2) 0.0404(18) Uani 1 1 d . . . . .
C21 C 0.5949(2) 0.2314(6) 0.2798(2) 0.0156(16) Uani 1 1 d . . . . .
O21 O 0.56294(18) 0.2817(4) 0.28585(16) 0.0190(12) Uani 1 1 d . . . . .
O22 O 0.63383(18) 0.2609(4) 0.29747(17) 0.0181(12) Uani 1 1 d . . . . .
O23 O 0.59050(17) 0.1515(4) 0.25853(17) 0.0177(12) Uani 1 1 d . . . . .
C31 C 0.5288(2) 0.0633(6) 0.3455(2) 0.0130(15) Uani 1 1 d . U . . .
O31 O 0.53485(17) 0.0106(4) 0.31477(16) 0.0169(12) Uani 1 1 d . . . . .
O32 O 0.54723(16) 0.0373(4) 0.38412(16) 0.0141(11) Uani 1 1 d . . . . .
O33 O 0.50600(18) 0.1416(4) 0.34042(17) 0.0189(12) Uani 1 1 d . . . . .
C41 C 0.6023(2) 0.2556(5) 0.3948(2) 0.0133(15) Uani 1 1 d . . . . .
O41 O 0.56755(17) 0.2931(4) 0.37523(17) 0.0173(12) Uani 1 1 d . . . . .
O42 O 0.63849(17) 0.2830(4) 0.38556(17) 0.0164(11) Uani 1 1 d . . . . .
O43 O 0.60125(17) 0.1905(4) 0.42427(17) 0.0165(11) Uani 1 1 d . . . . .
C51 C 0.6460(2) 0.0452(6) 0.3546(2) 0.0141(16) Uani 1 1 d . . . . .
O51 O 0.62638(16) 0.0047(4) 0.32092(17) 0.0161(11) Uani 1 1 d . . . . .
O52 O 0.63677(17) 0.0191(4) 0.39049(16) 0.0149(11) Uani 1 1 d . . . . .
O53 O 0.67477(17) 0.1122(4) 0.35289(17) 0.0163(11) Uani 1 1 d . . . . .
N1 N 0.3917(2) 0.6573(5) 0.3606(2) 0.0197(15) Uani 1 1 d . . . . .
C101 C 0.3982(3) 0.5707(8) 0.3315(3) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.4289 0.5526 0.3364 0.046 Uiso 1 1 calc R U . . .
H10B H 0.3907 0.5940 0.3020 0.046 Uiso 1 1 calc R U . . .
C102 C 0.3722(3) 0.4762(7) 0.3369(3) 0.037(2) Uani 1 1 d . . . . .
H10C H 0.3783 0.4246 0.3170 0.055 Uiso 1 1 calc R U . . .
H10D H 0.3800 0.4510 0.3657 0.055 Uiso 1 1 calc R U . . .
H10E H 0.3417 0.4925 0.3313 0.055 Uiso 1 1 calc R U . . .
C103 C 0.4010(3) 0.6251(7) 0.4063(3) 0.032(2) Uani 1 1 d . . . . .
H10F H 0.3998 0.6854 0.4241 0.038 Uiso 1 1 calc R U . . .
H10G H 0.3781 0.5791 0.4116 0.038 Uiso 1 1 calc R U . . .
C104 C 0.4429(4) 0.5742(8) 0.4200(4) 0.042(3) Uani 1 1 d . . . . .
H10H H 0.4459 0.5565 0.4499 0.063 Uiso 1 1 calc R U . . .
H10I H 0.4443 0.5130 0.4033 0.063 Uiso 1 1 calc R U . . .
H10J H 0.4661 0.6196 0.4158 0.063 Uiso 1 1 calc R U . . .
C105 C 0.4228(3) 0.7372(8) 0.3519(3) 0.031(2) Uani 1 1 d . . . . .
H10K H 0.4181 0.7510 0.3213 0.037 Uiso 1 1 calc R U . . .
H10L H 0.4522 0.7108 0.3598 0.037 Uiso 1 1 calc R U . . .
C106 C 0.4194(4) 0.8368(7) 0.3754(3) 0.043(3) Uani 1 1 d . . . . .
H10M H 0.4405 0.8846 0.3682 0.065 Uiso 1 1 calc R U . . .
H10N H 0.3906 0.8647 0.3672 0.065 Uiso 1 1 calc R U . . .
H10O H 0.4248 0.8245 0.4059 0.065 Uiso 1 1 calc R U . . .
C107 C 0.3464(3) 0.6961(8) 0.3515(3) 0.030(2) Uani 1 1 d . . . . .
H10P H 0.3429 0.7482 0.3726 0.036 Uiso 1 1 calc R U . . .
H10Q H 0.3267 0.6402 0.3550 0.036 Uiso 1 1 calc R U . . .
C108 C 0.3335(3) 0.7405(8) 0.3078(3) 0.037(2) Uani 1 1 d . . . . .
H10R H 0.3038 0.7639 0.3044 0.055 Uiso 1 1 calc R U . . .
H10S H 0.3522 0.7973 0.3043 0.055 Uiso 1 1 calc R U . . .
H10T H 0.3360 0.6891 0.2866 0.055 Uiso 1 1 calc R U . . .
N2 N 0.2731(4) 0.2234(11) 0.4060(4) 0.020(2) Uani 0.5 1 d . U P . .
C201 C 0.2401(6) 0.1564(14) 0.3811(6) 0.026(3) Uani 0.5 1 d . U P . .
H20A H 0.2420 0.0893 0.3946 0.031 Uiso 0.5 1 calc R U P . .
H20B H 0.2115 0.1840 0.3827 0.031 Uiso 0.5 1 calc R U P . .
C202 C 0.2437(6) 0.1436(14) 0.3367(6) 0.028(4) Uani 0.5 1 d . U P . .
H20C H 0.2209 0.0989 0.3232 0.041 Uiso 0.5 1 calc R U P . .
H20D H 0.2410 0.2092 0.3226 0.041 Uiso 0.5 1 calc R U P . .
H20E H 0.2715 0.1143 0.3346 0.041 Uiso 0.5 1 calc R U P . .
C203 C 0.2712(5) 0.3277(11) 0.3876(5) 0.014(3) Uani 0.5 1 d . U P . .
H20F H 0.2897 0.3712 0.4079 0.017 Uiso 0.5 1 calc R U P . .
H20G H 0.2844 0.3246 0.3618 0.017 Uiso 0.5 1 calc R U P . .
C204 C 0.2306(5) 0.3783(12) 0.3765(5) 0.022(3) Uani 0.5 1 d . U P . .
H20H H 0.2350 0.4449 0.3651 0.033 Uiso 0.5 1 calc R U P . .
H20I H 0.2119 0.3386 0.3554 0.033 Uiso 0.5 1 calc R U P . .
H20J H 0.2172 0.3855 0.4017 0.033 Uiso 0.5 1 calc R U P . .
C205 C 0.2623(5) 0.2300(14) 0.4506(5) 0.024(3) Uani 0.5 1 d . U P . .
H20K H 0.2344 0.2644 0.4487 0.028 Uiso 0.5 1 calc R U P . .
H20L H 0.2586 0.1607 0.4604 0.028 Uiso 0.5 1 calc R U P . .
C206 C 0.2928(6) 0.2815(16) 0.4830(6) 0.034(4) Uani 0.5 1 d . U P . .
H20M H 0.2821 0.2802 0.5098 0.051 Uiso 0.5 1 calc R U P . .
H20N H 0.3205 0.2471 0.4863 0.051 Uiso 0.5 1 calc R U P . .
H20O H 0.2963 0.3513 0.4745 0.051 Uiso 0.5 1 calc R U P . .
C207 C 0.3169(6) 0.1802(14) 0.4087(6) 0.025(3) Uani 0.5 1 d . U P . .
H20P H 0.3371 0.2249 0.4268 0.030 Uiso 0.5 1 calc R U P . .
H20Q H 0.3245 0.1823 0.3801 0.030 Uiso 0.5 1 calc R U P . .
C208 C 0.3241(6) 0.0750(14) 0.4251(5) 0.025(4) Uani 0.5 1 d . U P . .
H20R H 0.3539 0.0558 0.4252 0.037 Uiso 0.5 1 calc R U P . .
H20S H 0.3178 0.0716 0.4539 0.037 Uiso 0.5 1 calc R U P . .
H20T H 0.3052 0.0288 0.4070 0.037 Uiso 0.5 1 calc R U P . .
C301 C 0.3871(5) 0.4238(11) 0.4834(4) 0.035(4) Uiso 0.664(16) 1 d D . P A 1
O301 O 0.3718(4) 0.4094(10) 0.4469(4) 0.055(4) Uiso 0.664(16) 1 d D . P A 1
C302 C 0.4200(6) 0.3509(15) 0.5044(6) 0.051(5) Uiso 0.664(16) 1 d D . P A 1
H30A H 0.4295 0.3716 0.5337 0.076 Uiso 0.664(16) 1 calc R U P A 1
H30B H 0.4075 0.2835 0.5039 0.076 Uiso 0.664(16) 1 calc R U P A 1
H30C H 0.4445 0.3503 0.4895 0.076 Uiso 0.664(16) 1 calc R U P A 1
C303 C 0.3761(7) 0.5107(15) 0.5099(6) 0.059(6) Uiso 0.664(16) 1 d D . P A 1
H30D H 0.3927 0.5054 0.5383 0.089 Uiso 0.664(16) 1 calc R U P A 1
H30E H 0.3829 0.5742 0.4971 0.089 Uiso 0.664(16) 1 calc R U P A 1
H30F H 0.3456 0.5089 0.5115 0.089 Uiso 0.664(16) 1 calc R U P A 1
C311 C 0.3932(14) 0.470(3) 0.514(2) 0.13(3) Uiso 0.336(16) 1 d D . P A 2
O311 O 0.4234(12) 0.410(3) 0.5158(13) 0.103(13) Uiso 0.336(16) 1 d D . P A 2
C312 C 0.3466(14) 0.447(4) 0.4984(16) 0.087(16) Uiso 0.336(16) 1 d D . P A 2
H31A H 0.3296 0.5081 0.5002 0.131 Uiso 0.336(16) 1 calc R U P A 2
H31B H 0.3428 0.4242 0.4691 0.131 Uiso 0.336(16) 1 calc R U P A 2
H31C H 0.3371 0.3944 0.5159 0.131 Uiso 0.336(16) 1 calc R U P A 2
C313 C 0.3933(13) 0.572(3) 0.5334(12) 0.054(10) Uiso 0.336(16) 1 d D . P A 2
H31D H 0.3648 0.6022 0.5264 0.081 Uiso 0.336(16) 1 calc R U P A 2
H31E H 0.4011 0.5665 0.5641 0.081 Uiso 0.336(16) 1 calc R U P A 2
H31F H 0.4141 0.6154 0.5226 0.081 Uiso 0.336(16) 1 calc R U P A 2
K1 K 0.5000 0.1435(2) 0.2500 0.0187(5) Uani 1 2 d S T P . .
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
C1 Ru1 C2 88.5(4) . . ?
C1 Ru1 O42 176.2(3) . . ?
C2 Ru1 O42 95.3(3) . . ?
C1 Ru1 O53 94.6(3) . . ?
C2 Ru1 O53 176.9(3) . . ?
O42 Ru1 O53 81.7(2) . . ?
C1 Ru1 Ru2 96.5(3) . . ?
C2 Ru1 Ru2 93.9(3) . . ?
O42 Ru1 Ru2 83.63(14) . . ?
O53 Ru1 Ru2 85.85(14) . . ?
C1 Ru1 Br1 94.2(3) . . ?
C2 Ru1 Br1 96.4(3) . . ?
O42 Ru1 Br1 84.98(15) . . ?
O53 Ru1 Br1 83.26(14) . . ?
Ru2 Ru1 Br1 165.26(4) . . ?
C4 Ru2 C3 88.5(4) . . ?
C4 Ru2 O52 176.0(3) . . ?
C3 Ru2 O52 95.3(3) . . ?
C4 Ru2 O43 94.1(3) . . ?
C3 Ru2 O43 177.4(3) . . ?
O52 Ru2 O43 82.1(2) . . ?
C4 Ru2 Br2 94.4(3) . . ?
C3 Ru2 Br2 95.8(3) . . ?
O52 Ru2 Br2 84.30(14) . . ?
O43 Ru2 Br2 83.53(14) . . ?
C4 Ru2 Ru1 97.1(3) . . ?
C3 Ru2 Ru1 94.3(3) . . ?
O52 Ru2 Ru1 83.53(14) . . ?
O43 Ru2 Ru1 85.82(14) . . ?
Br2 Ru2 Ru1 164.81(4) . . ?
C6 Ru3 C5 89.1(5) . . ?
C6 Ru3 O22 92.5(4) . . ?
C5 Ru3 O22 178.4(4) . . ?
C6 Ru3 O53 174.5(4) . . ?
C5 Ru3 O53 96.3(3) . . ?
O22 Ru3 O53 82.1(2) . . ?
C6 Ru3 Ru4 93.3(3) . . ?
C5 Ru3 Ru4 94.1(3) . . ?
O22 Ru3 Ru4 85.46(15) . . ?
O53 Ru3 Ru4 85.06(14) . . ?
C6 Ru3 Br1 98.7(3) . . ?
C5 Ru3 Br1 98.4(3) . . ?
O22 Ru3 Br1 81.70(15) . . ?
O53 Ru3 Br1 81.77(14) . . ?
Ru4 Ru3 Br1 162.72(4) . . ?
C8 Ru4 C7 89.6(5) . . ?
C8 Ru4 O23 95.6(4) . . ?
C7 Ru4 O23 174.7(3) . . ?
C8 Ru4 O51 178.5(3) . . ?
C7 Ru4 O51 89.9(4) . . ?
O23 Ru4 O51 85.0(2) . . ?
C8 Ru4 Br3 94.5(3) . . ?
C7 Ru4 Br3 96.2(3) . . ?
O23 Ru4 Br3 84.82(15) . . ?
O51 Ru4 Br3 84.13(14) . . ?
C8 Ru4 Ru3 97.5(3) . . ?
C7 Ru4 Ru3 94.7(3) . . ?
O23 Ru4 Ru3 83.25(15) . . ?
O51 Ru4 Ru3 83.90(14) . . ?
Br3 Ru4 Ru3 163.77(4) . . ?
C10 Ru5 C9 86.7(4) . . ?
C10 Ru5 O31 95.0(3) . . ?
C9 Ru5 O31 178.3(3) . . ?
C10 Ru5 O51 178.9(3) . . ?
C9 Ru5 O51 94.4(3) . . ?
O31 Ru5 O51 83.9(2) . . ?
C10 Ru5 Br3 96.1(3) . . ?
C9 Ru5 Br3 95.2(3) . . ?
O31 Ru5 Br3 84.99(15) . . ?
O51 Ru5 Br3 83.55(14) . . ?
C10 Ru5 Ru6 97.3(3) . . ?
C9 Ru5 Ru6 95.3(3) . . ?
O31 Ru5 Ru6 84.15(14) . . ?
O51 Ru5 Ru6 82.87(14) . . ?
Br3 Ru5 Ru6 163.42(4) . . ?
C11 Ru6 C12 89.0(4) . . ?
C11 Ru6 O32 174.6(3) . . ?
C12 Ru6 O32 95.9(3) . . ?
C11 Ru6 O52 92.9(3) . . ?
C12 Ru6 O52 178.0(3) . . ?
O32 Ru6 O52 82.2(2) . . ?
C11 Ru6 Ru5 97.1(3) . . ?
C12 Ru6 Ru5 94.3(3) . . ?
O32 Ru6 Ru5 84.75(14) . . ?
O52 Ru6 Ru5 86.24(14) . . ?
C11 Ru6 Br2 94.7(3) . . ?
C12 Ru6 Br2 96.2(3) . . ?
O32 Ru6 Br2 82.60(14) . . ?
O52 Ru6 Br2 82.96(14) . . ?
Ru5 Ru6 Br2 164.36(4) . . ?
C13 Ru7 C14 90.0(4) . . ?
C13 Ru7 O22 173.8(3) . . ?
C14 Ru7 O22 96.1(3) . . ?
C13 Ru7 O42 91.3(3) . . ?
C14 Ru7 O42 178.5(3) . . ?
O22 Ru7 O42 82.5(2) . . ?
C13 Ru7 Ru8 94.4(4) . . ?
C14 Ru7 Ru8 94.8(3) . . ?
O22 Ru7 Ru8 85.38(15) . . ?
O42 Ru7 Ru8 85.81(14) . . ?
C13 Ru7 Br1 97.4(4) . . ?
C14 Ru7 Br1 95.8(3) . . ?
O22 Ru7 Br1 81.75(15) . . ?
O42 Ru7 Br1 83.38(15) . . ?
Ru8 Ru7 Br1 164.15(4) . . ?
C16 Ru8 C15 87.3(4) . . ?
C16 Ru8 O21 177.3(3) . . ?
C15 Ru8 O21 95.3(3) . . ?
C16 Ru8 O41 93.9(3) . . ?
C15 Ru8 O41 178.6(3) . . ?
O21 Ru8 O41 83.4(2) . . ?
C16 Ru8 Br4 93.2(4) . . ?
C15 Ru8 Br4 97.5(3) . . ?
O21 Ru8 Br4 85.98(16) . . ?
O41 Ru8 Br4 82.95(15) . . ?
C16 Ru8 Ru7 96.6(4) . . ?
C15 Ru8 Ru7 96.0(3) . . ?
O21 Ru8 Ru7 83.61(16) . . ?
O41 Ru8 Ru7 83.39(14) . . ?
Br4 Ru8 Ru7 163.67(4) . . ?
C18 Ru9 C17 89.3(5) . . ?
C18 Ru9 O33 95.4(4) . . ?
C17 Ru9 O33 174.5(3) . . ?
C18 Ru9 O41 179.0(4) . . ?
C17 Ru9 O41 90.4(4) . . ?
O33 Ru9 O41 84.9(2) . . ?
C18 Ru9 Br4 95.8(3) . . ?
C17 Ru9 Br4 98.0(3) . . ?
O33 Ru9 Br4 84.42(15) . . ?
O41 Ru9 Br4 83.30(14) . . ?
C18 Ru9 Ru10 96.9(3) . . ?
C17 Ru9 Ru10 92.7(3) . . ?
O33 Ru9 Ru10 83.94(15) . . ?
O41 Ru9 Ru10 84.13(14) . . ?
Br4 Ru9 Ru10 163.56(4) . . ?
C20 Ru10 C19 88.3(4) . . ?
C20 Ru10 O32 92.9(3) . . ?
C19 Ru10 O32 178.2(3) . . ?
C20 Ru10 O43 174.9(3) . . ?
C19 Ru10 O43 96.7(3) . . ?
O32 Ru10 O43 82.1(2) . . ?
C20 Ru10 Ru9 94.0(3) . . ?
C19 Ru10 Ru9 96.4(3) . . ?
O32 Ru10 Ru9 84.81(14) . . ?
O43 Ru10 Ru9 84.92(14) . . ?
C20 Ru10 Br2 98.1(3) . . ?
C19 Ru10 Br2 96.2(3) . . ?
O32 Ru10 Br2 82.36(14) . . ?
O43 Ru10 Br2 82.00(14) . . ?
Ru9 Ru10 Br2 162.79(4) . . ?
Ru1 Br1 Ru3 84.89(3) . . ?
Ru1 Br1 Ru7 83.25(3) . . ?
Ru3 Br1 Ru7 82.98(3) . . ?
Ru2 Br2 Ru6 84.30(3) . . ?
Ru2 Br2 Ru10 85.10(3) . . ?
Ru6 Br2 Ru10 82.95(3) . . ?
Ru4 Br3 Ru5 84.96(3) . . ?
Ru4 Br3 K1 87.96(4) . . ?
Ru5 Br3 K1 87.36(3) . . ?
Ru9 Br4 Ru8 85.54(3) . . ?
Ru9 Br4 K1 88.01(4) . . ?
Ru8 Br4 K1 85.98(3) . . ?
O1 C1 Ru1 176.8(8) . . ?
O2 C2 Ru1 179.2(8) . . ?
O3 C3 Ru2 177.9(8) . . ?
O4 C4 Ru2 177.6(8) . . ?
O5 C5 Ru3 178.0(10) . . ?
O6 C6 Ru3 176.2(10) . . ?
O7 C7 Ru4 177.9(9) . . ?
O8 C8 Ru4 175.4(11) . . ?
O9 C9 Ru5 178.0(9) . . ?
O10 C10 Ru5 178.9(8) . . ?
O11 C11 Ru6 172.5(8) . . ?
O12 C12 Ru6 178.4(8) . . ?
O13 C13 Ru7 172.5(10) . . ?
O14 C14 Ru7 178.5(9) . . ?
O15 C15 Ru8 178.5(8) . . ?
O16 C16 Ru8 178.1(11) . . ?
O17 C17 Ru9 177.2(9) . . ?
O18 C18 Ru9 178.1(11) . . ?
O19 C19 Ru10 178.6(9) . . ?
O20 C20 Ru10 177.5(8) . . ?
O21 C21 O23 120.9(7) . . ?
O21 C21 O22 119.6(7) . . ?
O23 C21 O22 119.5(7) . . ?
O21 C21 K1 60.0(4) . . ?
O23 C21 K1 61.2(4) . . ?
O22 C21 K1 171.6(5) . . ?
C21 O21 Ru8 127.8(5) . . ?
C21 O21 K1 97.2(5) . . ?
Ru8 O21 K1 133.0(3) . . ?
C21 O22 Ru7 123.4(5) . . ?
C21 O22 Ru3 122.9(5) . . ?
Ru7 O22 Ru3 113.6(3) . . ?
C21 O23 Ru4 127.2(5) . . ?
C21 O23 K1 95.9(5) . . ?
Ru4 O23 K1 131.5(2) . . ?
O31 C31 O33 121.3(7) . . ?
O31 C31 O32 119.5(7) . . ?
O33 C31 O32 119.1(7) . . ?
O31 C31 K1 59.4(4) . . ?
O33 C31 K1 62.7(4) . . ?
O32 C31 K1 170.1(5) . . ?
C31 O31 Ru5 127.1(5) . . ?
C31 O31 K1 98.1(5) . . ?
Ru5 O31 K1 131.9(2) . . ?
C31 O32 Ru6 124.0(5) . . ?
C31 O32 Ru10 123.9(5) . . ?
Ru6 O32 Ru10 112.0(2) . . ?
C31 O33 Ru9 126.4(5) . . ?
C31 O33 K1 94.4(4) . . ?
Ru9 O33 K1 133.2(2) . . ?
O41 C41 O42 120.5(7) . . ?
O41 C41 O43 120.0(7) . . ?
O42 C41 O43 119.5(7) . . ?
C41 O41 Ru9 126.2(5) . . ?
C41 O41 Ru8 126.3(5) . . ?
Ru9 O41 Ru8 107.6(2) . . ?
C41 O42 Ru1 126.3(5) . . ?
C41 O42 Ru7 124.0(5) . . ?
Ru1 O42 Ru7 108.3(2) . . ?
C41 O43 Ru2 123.1(5) . . ?
C41 O43 Ru10 124.1(5) . . ?
Ru2 O43 Ru10 109.4(2) . . ?
O51 C51 O53 120.5(7) . . ?
O51 C51 O52 119.8(7) . . ?
O53 C51 O52 119.7(6) . . ?
C51 O51 Ru4 126.2(5) . . ?
C51 O51 Ru5 127.2(5) . . ?
Ru4 O51 Ru5 106.6(2) . . ?
C51 O52 Ru2 126.3(5) . . ?
C51 O52 Ru6 123.7(5) . . ?
Ru2 O52 Ru6 108.4(2) . . ?
C51 O53 Ru1 123.2(5) . . ?
C51 O53 Ru3 123.9(5) . . ?
Ru1 O53 Ru3 110.1(2) . . ?
C105 N1 C107 110.8(7) . . ?
C105 N1 C103 110.6(7) . . ?
C107 N1 C103 108.1(7) . . ?
C105 N1 C101 105.1(7) . . ?
C107 N1 C101 111.3(7) . . ?
C103 N1 C101 111.1(7) . . ?
N1 C101 C102 115.0(9) . . ?
N1 C101 H10A 108.5 . . ?
C102 C101 H10A 108.5 . . ?
N1 C101 H10B 108.5 . . ?
C102 C101 H10B 108.5 . . ?
H10A C101 H10B 107.5 . . ?
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(8) . . ?
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 114.4(8) . . ?
N1 C105 H10K 108.7 . . ?
C106 C105 H10K 108.7 . . ?
N1 C105 H10L 108.7 . . ?
C106 C105 H10L 108.7 . . ?
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 . . ?
N1 C107 C108 114.5(7) . . ?
N1 C107 H10P 108.6 . . ?
C108 C107 H10P 108.6 . . ?
N1 C107 H10Q 108.6 . . ?
C108 C107 H10Q 108.6 . . ?
H10P C107 H10Q 107.6 . . ?
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 . . ?
C207 N2 C201 111.2(13) . . ?
C207 N2 C203 110.6(13) . . ?
C201 N2 C203 111.1(12) . . ?
C207 N2 C205 108.6(12) . . ?
C201 N2 C205 106.8(13) . . ?
C203 N2 C205 108.4(13) . . ?
C202 C201 N2 115.4(15) . . ?
C202 C201 H20A 108.4 . . ?
N2 C201 H20A 108.4 . . ?
C202 C201 H20B 108.4 . . ?
N2 C201 H20B 108.4 . . ?
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 119.9(13) . . ?
C204 C203 H20F 107.3 . . ?
N2 C203 H20F 107.3 . . ?
C204 C203 H20G 107.3 . . ?
N2 C203 H20G 107.3 . . ?
H20F C203 H20G 106.9 . . ?
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 118.0(15) . . ?
C206 C205 H20K 107.8 . . ?
N2 C205 H20K 107.8 . . ?
C206 C205 H20L 107.8 . . ?
N2 C205 H20L 107.8 . . ?
H20K C205 H20L 107.1 . . ?
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 . . ?
N2 C207 C208 117.7(15) . . ?
N2 C207 H20P 107.9 . . ?
C208 C207 H20P 107.9 . . ?
N2 C207 H20Q 107.9 . . ?
C208 C207 H20Q 107.9 . . ?
H20P C207 H20Q 107.2 . . ?
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 . . ?
O301 C301 C302 118.1(14) . . ?
O301 C301 C303 125.3(15) . . ?
C302 C301 C303 116.6(14) . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
H30A C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
C301 C303 H30D 109.5 . . ?
C301 C303 H30E 109.5 . . ?
H30D C303 H30E 109.5 . . ?
C301 C303 H30F 109.5 . . ?
H30D C303 H30F 109.5 . . ?
H30E C303 H30F 109.5 . . ?
O311 C311 C313 128(4) . . ?
O311 C311 C312 127(4) . . ?
C313 C311 C312 105(4) . . ?
C311 C312 H31A 109.5 . . ?
C311 C312 H31B 109.5 . . ?
H31A C312 H31B 109.5 . . ?
C311 C312 H31C 109.5 . . ?
H31A C312 H31C 109.5 . . ?
H31B C312 H31C 109.5 . . ?
C311 C313 H31D 109.5 . . ?
C311 C313 H31E 109.5 . . ?
H31D C313 H31E 109.5 . . ?
C311 C313 H31F 109.5 . . ?
H31D C313 H31F 109.5 . . ?
H31E C313 H31F 109.5 . . ?
O31 K1 O31 102.2(2) . 2_655 ?
O31 K1 O21 86.67(15) . . ?
O31 K1 O21 151.33(16) 2_655 . ?
O31 K1 O21 151.33(16) . 2_655 ?
O31 K1 O21 86.67(15) 2_655 2_655 ?
O21 K1 O21 98.5(2) . 2_655 ?
O31 K1 O23 71.71(16) . . ?
O31 K1 O23 111.16(16) 2_655 . ?
O21 K1 O23 45.53(16) . . ?
O21 K1 O23 130.67(18) 2_655 . ?
O31 K1 O23 111.16(16) . 2_655 ?
O31 K1 O23 71.71(16) 2_655 2_655 ?
O21 K1 O23 130.67(18) . 2_655 ?
O21 K1 O23 45.53(16) 2_655 2_655 ?
O23 K1 O23 175.7(2) . 2_655 ?
O31 K1 O33 133.89(17) . 2_655 ?
O31 K1 O33 45.22(15) 2_655 2_655 ?
O21 K1 O33 110.00(16) . 2_655 ?
O21 K1 O33 70.70(16) 2_655 2_655 ?
O23 K1 O33 89.60(15) . 2_655 ?
O23 K1 O33 90.44(15) 2_655 2_655 ?
O31 K1 O33 45.22(15) . . ?
O31 K1 O33 133.89(18) 2_655 . ?
O21 K1 O33 70.70(16) . . ?
O21 K1 O33 110.00(16) 2_655 . ?
O23 K1 O33 90.44(15) . . ?
O23 K1 O33 89.60(15) 2_655 . ?
O33 K1 O33 179.0(2) 2_655 . ?
O31 K1 C21 132.87(18) . 2_655 ?
O31 K1 C21 77.00(17) 2_655 2_655 ?
O21 K1 C21 116.7(2) . 2_655 ?
O21 K1 C21 22.74(18) 2_655 2_655 ?
O23 K1 C21 153.4(2) . 2_655 ?
O23 K1 C21 22.88(18) 2_655 2_655 ?
O33 K1 C21 78.57(18) 2_655 2_655 ?
O33 K1 C21 101.81(17) . 2_655 ?
O31 K1 C21 77.00(17) . . ?
O31 K1 C21 132.87(18) 2_655 . ?
O21 K1 C21 22.74(18) . . ?
O21 K1 C21 116.7(2) 2_655 . ?
O23 K1 C21 22.88(18) . . ?
O23 K1 C21 153.4(2) 2_655 . ?
O33 K1 C21 101.81(17) 2_655 . ?
O33 K1 C21 78.57(18) . . ?
C21 K1 C21 137.5(3) 2_655 . ?
O31 K1 C31 120.68(19) . 2_655 ?
O31 K1 C31 22.51(17) 2_655 2_655 ?
O21 K1 C31 132.28(18) . 2_655 ?
O21 K1 C31 75.94(17) 2_655 2_655 ?
O23 K1 C31 103.00(17) . 2_655 ?
O23 K1 C31 78.45(17) 2_655 2_655 ?
O33 K1 C31 22.90(17) 2_655 2_655 ?
O33 K1 C31 156.26(19) . 2_655 ?
C21 K1 C31 74.62(18) 2_655 2_655 ?
C21 K1 C31 120.28(19) . 2_655 ?
O31 K1 C31 22.51(17) . . ?
O31 K1 C31 120.68(19) 2_655 . ?
O21 K1 C31 75.94(17) . . ?
O21 K1 C31 132.29(17) 2_655 . ?
O23 K1 C31 78.44(17) . . ?
O23 K1 C31 103.00(17) 2_655 . ?
O33 K1 C31 156.25(19) 2_655 . ?
O33 K1 C31 22.90(17) . . ?
C21 K1 C31 120.28(19) 2_655 . ?
C21 K1 C31 74.62(18) . . ?
C31 K1 C31 141.5(3) 2_655 . ?
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 C1 1.837(9) . ?
Ru1 C2 1.843(9) . ?
Ru1 O42 2.158(5) . ?
Ru1 O53 2.167(5) . ?
Ru1 Ru2 2.6236(9) . ?
Ru1 Br1 2.6240(11) . ?
Ru2 C4 1.837(9) . ?
Ru2 C3 1.839(9) . ?
Ru2 O52 2.160(5) . ?
Ru2 O43 2.165(5) . ?
Ru2 Br2 2.6107(11) . ?
Ru3 C6 1.834(10) . ?
Ru3 C5 1.838(10) . ?
Ru3 O22 2.118(6) . ?
Ru3 O53 2.191(5) . ?
Ru3 Ru4 2.6365(9) . ?
Ru3 Br1 2.6682(12) . ?
Ru4 C8 1.830(9) . ?
Ru4 C7 1.851(11) . ?
Ru4 O23 2.105(5) . ?
Ru4 O51 2.181(6) . ?
Ru4 Br3 2.5996(11) . ?
Ru5 C10 1.839(9) . ?
Ru5 C9 1.840(9) . ?
Ru5 O31 2.104(5) . ?
Ru5 O51 2.204(5) . ?
Ru5 Br3 2.6054(11) . ?
Ru5 Ru6 2.6331(9) . ?
Ru6 C11 1.830(9) . ?
Ru6 C12 1.836(9) . ?
Ru6 O32 2.113(5) . ?
Ru6 O52 2.188(5) . ?
Ru6 Br2 2.6447(11) . ?
Ru7 C13 1.825(9) . ?
Ru7 C14 1.837(10) . ?
Ru7 O22 2.111(6) . ?
Ru7 O42 2.181(5) . ?
Ru7 Ru8 2.6369(10) . ?
Ru7 Br1 2.6715(12) . ?
Ru8 C16 1.837(9) . ?
Ru8 C15 1.838(9) . ?
Ru8 O21 2.101(5) . ?
Ru8 O41 2.199(5) . ?
Ru8 Br4 2.6071(12) . ?
Ru9 C18 1.815(10) . ?
Ru9 C17 1.835(10) . ?
Ru9 O33 2.110(5) . ?
Ru9 O41 2.186(6) . ?
Ru9 Br4 2.6025(11) . ?
Ru9 Ru10 2.6321(9) . ?
Ru10 C20 1.826(10) . ?
Ru10 C19 1.839(9) . ?
Ru10 O32 2.118(5) . ?
Ru10 O43 2.195(5) . ?
Ru10 Br2 2.6514(12) . ?
Br3 K1 3.793(2) . ?
Br4 K1 3.879(2) . ?
C1 O1 1.134(11) . ?
C2 O2 1.131(10) . ?
C3 O3 1.133(11) . ?
C4 O4 1.132(11) . ?
C5 O5 1.132(12) . ?
C6 O6 1.142(12) . ?
C7 O7 1.143(13) . ?
C8 O8 1.129(11) . ?
C9 O9 1.152(11) . ?
C10 O10 1.141(10) . ?
C11 O11 1.102(10) . ?
C12 O12 1.145(10) . ?
C13 O13 1.096(11) . ?
C14 O14 1.127(11) . ?
C15 O15 1.143(11) . ?
C16 O16 1.139(12) . ?
C17 O17 1.146(12) . ?
C18 O18 1.158(12) . ?
C19 O19 1.135(11) . ?
C20 O20 1.146(11) . ?
C21 O21 1.257(10) . ?
C21 O23 1.261(9) . ?
C21 O22 1.330(9) . ?
C21 K1 3.226(8) . ?
O21 K1 2.817(6) . ?
O23 K1 2.843(5) . ?
C31 O31 1.252(9) . ?
C31 O33 1.264(9) . ?
C31 O32 1.330(9) . ?
C31 K1 3.238(8) . ?
O31 K1 2.816(6) . ?
O33 K1 2.887(5) . ?
C41 O41 1.276(9) . ?
C41 O42 1.288(9) . ?
C41 O43 1.290(9) . ?
C51 O51 1.275(9) . ?
C51 O53 1.284(9) . ?
C51 O52 1.288(9) . ?
N1 C105 1.509(11) . ?
N1 C107 1.511(11) . ?
N1 C103 1.513(11) . ?
N1 C101 1.519(12) . ?
C101 C102 1.528(14) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.492(14) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.539(14) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.517(13) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
N2 C207 1.49(2) . ?
N2 C201 1.50(2) . ?
N2 C203 1.51(2) . ?
N2 C205 1.53(2) . ?
C201 C202 1.46(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C203 C204 1.45(2) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C205 C206 1.47(3) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C207 C208 1.50(2) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
C301 O301 1.209(14) . ?
C301 C302 1.503(16) . ?
C301 C303 1.511(16) . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
C303 H30D 0.9800 . ?
C303 H30E 0.9800 . ?
C303 H30F 0.9800 . ?
C311 O311 1.24(2) . ?
C311 C313 1.50(2) . ?
C311 C312 1.51(2) . ?
C312 H31A 0.9800 . ?
C312 H31B 0.9800 . ?
C312 H31C 0.9800 . ?
C313 H31D 0.9800 . ?
C313 H31E 0.9800 . ?
C313 H31F 0.9800 . ?
K1 O31 2.816(6) 2_655 ?
K1 O21 2.817(6) 2_655 ?
K1 O23 2.843(5) 2_655 ?
K1 O33 2.887(5) 2_655 ?
K1 C21 3.226(8) 2_655 ?
K1 C31 3.238(8) 2_655 ?
