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#$Date: 2022-03-30 11:39:53 +0300 (Wed, 30 Mar 2022) $
#$Revision: 274113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/49/8104950.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_8104950
loop_
_publ_author_name
'Ebong, Wisdom'
'Muniz, Alexandra E.'
'Khan, David R.'
'Unruh, Daniel K.'
'Yarbrough, Jason C.'
_publ_section_title
;
 Synthesis and crystal structure of
 nonacarbonyltris[(2-thia-1,3,5-triaza-7-phosphatricylco[3.3.1.1]decane-κ1
 P)-2,2-dioxide]triruthenium(0) -- acetonitrile (7/6),
 C25.71H32.57N9.86O15P3S3Ru3
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              17
_journal_page_last               21
_journal_paper_doi               10.1515/ncrs-2021-0359
_journal_volume                  237
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C25.71 H32.57 N9.86 O15 P3 Ru3 S3'
_chemical_formula_weight         1212.06
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            14
_cell_length_a                   37.24213(9)
_cell_length_b                   37.24213(9)
_cell_length_c                   11.64828(3)
_cell_measurement_reflns_used    128816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.314
_cell_measurement_theta_min      3.604
_cell_volume                     13991.41(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.81a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228736
_diffrn_orient_matrix_UB_12      0.0207807
_diffrn_orient_matrix_UB_13      -0.0535091
_diffrn_orient_matrix_UB_21      0.03927
_diffrn_orient_matrix_UB_22      0.0293866
_diffrn_orient_matrix_UB_23      -0.0684288
_diffrn_orient_matrix_UB_31      -0.014668
_diffrn_orient_matrix_UB_32      -0.031366
_diffrn_orient_matrix_UB_33      -0.099796
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            180987
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.364
_diffrn_reflns_theta_min         2.373
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.372
_exptl_absorpt_correction_T_max  0.09638
_exptl_absorpt_correction_T_min  0.01549
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.40.81a (Rigaku Oxford Diffraction, 2020)
        Spherical absorption correction
        using equivalent radius and absorption coefficient.
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    2.014
_exptl_crystal_description       column
_exptl_crystal_F_000             8412
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.054
_exptl_crystal_size_rad          0.045
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details
;
 Flack x determined using 8783 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1254
_refine_ls_number_reflns         19572
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                19241
_reflns_number_total             19572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0359_suppl.cif
_cod_data_source_block           yar20_01
_cod_original_cell_volume        13991.40(8)
_cod_database_code               8104950
_shelx_estimated_absorpt_t_min   0.21
_shelx_estimated_absorpt_t_max   0.555
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, 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 0.27257(2) 0.19371(2) 0.70735(4) 0.03148(10) Uani 1 1 d . . . . .
Ru2 Ru 0.18429(2) 0.15030(2) 0.70543(4) 0.03215(10) Uani 1 1 d . . . . .
Ru3 Ru 0.22916(2) 0.23868(2) 0.68830(4) 0.03202(10) Uani 1 1 d . . . . .
Ru4 Ru 0.47266(2) 0.57221(2) 0.50526(4) 0.03336(10) Uani 1 1 d . . . . .
Ru5 Ru 0.51829(2) 0.65985(2) 0.53670(4) 0.03386(10) Uani 1 1 d . . . . .
Ru6 Ru 0.56126(2) 0.61429(2) 0.51118(4) 0.03300(10) Uani 1 1 d . . . . .
Ru7 Ru 0.62640(2) 0.34074(2) 0.51535(5) 0.04027(11) Uani 1 1 d . . . . .
N7 N 0.36082(15) 0.36315(15) 0.5815(5) 0.0366(10) Uani 1 1 d . . . . .
S1 S 0.33708(5) 0.10820(5) 0.49979(14) 0.0387(3) Uani 1 1 d . . . . .
S2 S 0.02883(4) 0.09322(4) 0.52727(13) 0.0368(3) Uani 1 1 d . . . . .
S3 S 0.35897(4) 0.39835(4) 0.66440(13) 0.0353(3) Uani 1 1 d . . . . .
S4 S 0.31704(4) 0.52069(4) 0.67086(14) 0.0382(3) Uani 1 1 d . . . . .
S5 S 0.64719(4) 0.82043(4) 0.54765(13) 0.0358(3) Uani 1 1 d . . . . .
S6 S 0.61842(5) 0.51739(5) 0.68897(15) 0.0423(3) Uani 1 1 d . . . . .
S7 S 0.47674(5) 0.25030(5) 0.71995(15) 0.0434(3) Uani 1 1 d . . . . .
P1 P 0.29004(4) 0.14413(4) 0.66921(13) 0.0330(3) Uani 1 1 d . . . . .
P2 P 0.11724(4) 0.13591(4) 0.67513(13) 0.0330(3) Uani 1 1 d . . . . .
P3 P 0.27873(4) 0.30363(4) 0.62768(13) 0.0326(3) Uani 1 1 d . . . . .
P4 P 0.40686(4) 0.56150(4) 0.53102(13) 0.0348(3) Uani 1 1 d . . . . .
P5 P 0.56906(4) 0.72507(4) 0.58947(14) 0.0347(3) Uani 1 1 d . . . . .
P6 P 0.57609(4) 0.56198(4) 0.53439(13) 0.0340(3) Uani 1 1 d . . . . .
P7 P 0.55874(5) 0.29156(5) 0.54823(15) 0.0412(3) Uani 1 1 d . . . . .
O1 O 0.25253(15) 0.16052(15) 0.9546(4) 0.0435(10) Uani 1 1 d . . . . .
O2 O 0.28614(15) 0.21715(16) 0.4524(4) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.35954(14) 0.25987(13) 0.7772(4) 0.0428(9) Uani 1 1 d . . . . .
O4 O 0.17622(14) 0.17737(14) 0.9491(4) 0.0407(9) Uani 1 1 d . . . . .
O5 O 0.19897(15) 0.13569(15) 0.4542(4) 0.0432(10) Uani 1 1 d . . . . .
O6 O 0.16952(15) 0.06485(13) 0.7674(4) 0.0428(10) Uani 1 1 d . . . . .
O7 O 0.26443(14) 0.25530(14) 0.9334(4) 0.0397(9) Uani 1 1 d . . . . .
O8 O 0.19951(14) 0.21894(14) 0.4375(4) 0.0420(9) Uani 1 1 d . . . . .
N8 N 0.31079(15) 0.38925(15) 0.6464(5) 0.0361(10) Uani 1 1 d . . . . .
O9 O 0.16083(14) 0.25636(15) 0.7586(5) 0.0436(10) Uani 1 1 d . . . . .
N9 N 0.30734(17) 0.36055(16) 0.4510(5) 0.0397(11) Uani 1 1 d . . . . .
O10 O 0.35054(16) 0.07864(15) 0.4849(4) 0.0452(10) Uani 1 1 d . . . . .
N10 N 0.32248(16) 0.50218(16) 0.5471(5) 0.0387(10) Uani 1 1 d . . . . .
O11 O 0.34402(16) 0.13743(15) 0.4124(4) 0.0453(10) Uani 1 1 d . . . . .
N11 N 0.34888(15) 0.57146(16) 0.6593(5) 0.0380(10) Uani 1 1 d . . . . .
O12 O -0.01285(13) 0.08509(14) 0.5215(4) 0.0418(9) Uani 1 1 d . . . . .
N12 N 0.34095(15) 0.56794(17) 0.4469(5) 0.0388(11) Uani 1 1 d . . . . .
O13 O 0.04548(15) 0.08046(16) 0.4358(5) 0.0469(10) Uani 1 1 d . . . . .
N13 N 0.60053(15) 0.78165(15) 0.7667(5) 0.0361(10) Uani 1 1 d . . . . .
O14 O 0.36307(14) 0.38950(13) 0.7812(4) 0.0412(9) Uani 1 1 d . . . . .
N14 N 0.65164(15) 0.78524(15) 0.6247(5) 0.0360(10) Uani 1 1 d . . . . .
O15 O 0.38654(14) 0.43817(13) 0.6172(5) 0.0427(10) Uani 1 1 d . . . . .
C15 C 0.46071(18) 0.51778(19) 0.4629(6) 0.0383(12) Uani 1 1 d . . . . .
N15 N 0.59927(15) 0.81047(15) 0.5761(5) 0.0356(10) Uani 1 1 d . . . . .
N1 N 0.35826(17) 0.13400(17) 0.6207(5) 0.0394(10) Uani 1 1 d . . . . .
N2 N 0.30019(18) 0.07891(17) 0.7355(5) 0.0414(11) Uani 1 1 d . . . . .
N3 N 0.28686(16) 0.08215(15) 0.5288(5) 0.0391(10) Uani 1 1 d . . . . .
N4 N 0.04855(16) 0.13782(16) 0.7538(5) 0.0378(10) Uani 1 1 d . . . . .
N5 N 0.03428(15) 0.07410(16) 0.6489(5) 0.0366(10) Uani 1 1 d . . . . .
N6 N 0.05885(16) 0.14406(16) 0.5431(5) 0.0379(10) Uani 1 1 d . . . . .
C1 C 0.25802(18) 0.17329(19) 0.8636(6) 0.0377(12) Uani 1 1 d . . . . .
C2 C 0.27899(18) 0.20916(18) 0.5467(6) 0.0367(12) Uani 1 1 d . . . . .
C3 C 0.32728(18) 0.23556(17) 0.7478(5) 0.0346(11) Uani 1 1 d . . . . .
C4 C 0.18108(17) 0.16907(17) 0.8591(6) 0.0360(12) Uani 1 1 d . . . . .
C5 C 0.19451(18) 0.14229(18) 0.5465(6) 0.0378(12) Uani 1 1 d . . . . .
C6 C 0.17424(18) 0.09692(19) 0.7458(6) 0.0379(12) Uani 1 1 d . . . . .
C7 C 0.25228(17) 0.24765(17) 0.8422(6) 0.0349(11) Uani 1 1 d . . . . .
C8 C 0.21010(17) 0.22416(17) 0.5311(6) 0.0357(11) Uani 1 1 d . . . . .
C9 C 0.18674(18) 0.25058(18) 0.7296(6) 0.0363(12) Uani 1 1 d . . . . .
C10 C 0.34634(18) 0.16589(18) 0.6429(6) 0.0363(11) Uani 1 1 d . . . . .
H10A H 0.354615 0.184822 0.576081 0.044 Uiso 1 1 calc R U . . .
H10B H 0.361912 0.182489 0.710462 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2823(2) 0.10433(19) 0.7754(6) 0.0382(12) Uani 1 1 d . . . . .
H11A H 0.295556 0.117927 0.848744 0.046 Uiso 1 1 calc R U . . .
H11B H 0.252295 0.086147 0.789555 0.046 Uiso 1 1 calc R U . . .
C12 C 0.26837(18) 0.10940(18) 0.5430(6) 0.0365(11) Uani 1 1 d . . . . .
H12A H 0.237971 0.091907 0.552189 0.044 Uiso 1 1 calc R U . . .
H12B H 0.273713 0.12639 0.472978 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3450(2) 0.1033(2) 0.7185(6) 0.0438(13) Uani 1 1 d . . . . .
H13A H 0.355636 0.084105 0.704025 0.053 Uiso 1 1 calc R U . . .
H13B H 0.357939 0.118572 0.790216 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2801(2) 0.05580(19) 0.6326(6) 0.0428(13) Uani 1 1 d . . . . .
H14A H 0.249887 0.038977 0.647192 0.051 Uiso 1 1 calc R U . . .
H14B H 0.290339 0.036429 0.616038 0.051 Uiso 1 1 calc R U . . .
C16 C 0.07695(17) 0.08037(18) 0.6626(6) 0.0363(11) Uani 1 1 d . . . . .
H16A H 0.083383 0.068196 0.595636 0.044 Uiso 1 1 calc R U . . .
H16B H 0.077722 0.065471 0.732092 0.044 Uiso 1 1 calc R U . . .
N16 N 0.56799(17) 0.49485(16) 0.6628(5) 0.0406(11) Uani 1 1 d . . . . .
O16 O 0.48419(16) 0.55426(16) 0.7565(5) 0.0473(10) Uani 1 1 d . . . . .
C17 C 0.10391(18) 0.15685(19) 0.5479(6) 0.0389(12) Uani 1 1 d . . . . .
H17A H 0.120629 0.187498 0.549311 0.047 Uiso 1 1 calc R U . . .
H17B H 0.111331 0.147125 0.477531 0.047 Uiso 1 1 calc R U . . .
N17 N 0.57932(17) 0.49425(16) 0.4535(5) 0.0400(11) Uani 1 1 d . . . . .
O17 O 0.46609(14) 0.59873(14) 0.2596(4) 0.0425(10) Uani 1 1 d . . . . .
C18 C 0.09169(18) 0.15113(19) 0.7848(6) 0.0378(12) Uani 1 1 d . . . . .
H18A H 0.092137 0.138588 0.859339 0.045 Uiso 1 1 calc R U . . .
H18B H 0.107325 0.181639 0.793953 0.045 Uiso 1 1 calc R U . . .
N18 N 0.63968(16) 0.54398(17) 0.5705(5) 0.0397(11) Uani 1 1 d . . . . .
O18 O 0.45614(15) 0.48648(14) 0.4373(5) 0.0439(10) Uani 1 1 d . . . . .
C19 C 0.02301(18) 0.09283(19) 0.7474(6) 0.0390(12) Uani 1 1 d . . . . .
H19A H -0.0064 0.085324 0.73951 0.047 Uiso 1 1 calc R U . . .
H19B H 0.025808 0.08071 0.820149 0.047 Uiso 1 1 calc R U . . .
N19 N 0.49880(18) 0.22396(18) 0.6723(6) 0.0470(12) Uani 1 1 d . . . . .
O19 O 0.49182(16) 0.64037(15) 0.7889(5) 0.0477(10) Uani 1 1 d . . . . .
C20 C 0.04550(19) 0.15728(19) 0.6506(6) 0.0398(12) Uani 1 1 d . . . . .
H20A H 0.06288 0.187713 0.659123 0.048 Uiso 1 1 calc R U . . .
H20B H 0.016414 0.150677 0.640978 0.048 Uiso 1 1 calc R U . . .
N20 N 0.48096(19) 0.28078(19) 0.6111(5) 0.0451(12) Uani 1 1 d . . . . .
O20 O 0.44937(14) 0.68014(14) 0.5063(5) 0.0476(11) Uani 1 1 d . . . . .
C21 C 0.33455(18) 0.32017(18) 0.6278(6) 0.0366(11) Uani 1 1 d . . . . .
H21A H 0.343365 0.319103 0.707353 0.044 Uiso 1 1 calc R U . . .
H21B H 0.338978 0.30057 0.580859 0.044 Uiso 1 1 calc R U . . .
N21 N 0.4819(2) 0.2307(2) 0.4711(6) 0.0524(14) Uani 1 1 d . . . . .
O21 O 0.57471(16) 0.63320(18) 0.7701(5) 0.0490(11) Uani 1 1 d . . . . .
C22 C 0.2752(2) 0.31776(19) 0.4777(5) 0.0399(12) Uani 1 1 d . . . . .
H22A H 0.278187 0.298518 0.425088 0.048 Uiso 1 1 calc R U . . .
H22B H 0.247543 0.31467 0.464661 0.048 Uiso 1 1 calc R U . . .
N22 N 0.3148(2) 0.2842(2) 0.2374(6) 0.0513(14) Uani 1 1 d . . . . .
O22 O 0.54347(16) 0.58749(16) 0.2585(4) 0.0467(10) Uani 1 1 d . . . . .
C23 C 0.28010(17) 0.34877(17) 0.6982(6) 0.0361(11) Uani 1 1 d . . . . .
H23A H 0.252182 0.345766 0.693561 0.043 Uiso 1 1 calc R U . . .
H23B H 0.286866 0.348841 0.780387 0.043 Uiso 1 1 calc R U . . .
N23 N 0.6067(2) 0.7132(3) 0.9833(7) 0.0642(18) Uani 1 1 d . . . . .
O23 O 0.64966(14) 0.67933(14) 0.4492(5) 0.0468(11) Uani 1 1 d . . . . .
C24 C 0.30272(19) 0.39094(18) 0.5204(6) 0.0404(12) Uani 1 1 d . . . . .
H24A H 0.274217 0.386058 0.510551 0.049 Uiso 1 1 calc R U . . .
H24B H 0.32216 0.419109 0.491245 0.049 Uiso 1 1 calc R U . . .
O24 O 0.33143(14) 0.50539(14) 0.7607(5) 0.0447(10) Uani 1 1 d . . . . .
C25 C 0.3488(2) 0.36703(19) 0.4603(6) 0.0404(13) Uani 1 1 d . . . . .
H25A H 0.368705 0.395015 0.430817 0.049 Uiso 1 1 calc R U . . .
H25B H 0.35109 0.346545 0.411148 0.049 Uiso 1 1 calc R U . . .
O25 O 0.27592(14) 0.51410(14) 0.6731(5) 0.0444(10) Uani 1 1 d . . . . .
C26 C 0.36450(17) 0.50675(17) 0.5360(6) 0.0371(12) Uani 1 1 d . . . . .
H26A H 0.365388 0.492552 0.46516 0.044 Uiso 1 1 calc R U . . .
H26B H 0.369237 0.492837 0.601934 0.044 Uiso 1 1 calc R U . . .
O26 O 0.67483(14) 0.86039(14) 0.5943(4) 0.0423(10) Uani 1 1 d . . . . .
C27 C 0.38406(18) 0.57976(19) 0.4195(6) 0.0371(12) Uani 1 1 d . . . . .
H27A H 0.400928 0.610313 0.413054 0.045 Uiso 1 1 calc R U . . .
H27B H 0.384824 0.56772 0.344382 0.045 Uiso 1 1 calc R U . . .
O27 O 0.64927(14) 0.81242(14) 0.4294(4) 0.0412(9) Uani 1 1 d . . . . .
C28 C 0.39348(18) 0.58203(19) 0.6590(6) 0.0377(12) Uani 1 1 d . . . . .
H28A H 0.399018 0.57053 0.729041 0.045 Uiso 1 1 calc R U . . .
H28B H 0.411509 0.612549 0.661263 0.045 Uiso 1 1 calc R U . . .
O28 O 0.62811(16) 0.54566(17) 0.7812(5) 0.0509(11) Uani 1 1 d . . . . .
C29 C 0.33803(18) 0.58714(19) 0.5535(6) 0.0398(12) Uani 1 1 d . . . . .
H29A H 0.309386 0.582032 0.561447 0.048 Uiso 1 1 calc R U . . .
H29B H 0.356808 0.617488 0.54812 0.048 Uiso 1 1 calc R U . . .
O29 O 0.62862(15) 0.48528(16) 0.6959(5) 0.0497(11) Uani 1 1 d . . . . .
C30 C 0.31369(19) 0.52328(19) 0.4503(6) 0.0414(13) Uani 1 1 d . . . . .
H30A H 0.316224 0.511381 0.376773 0.05 Uiso 1 1 calc R U . . .
H30B H 0.284688 0.517229 0.456907 0.05 Uiso 1 1 calc R U . . .
O30 O 0.61432(18) 0.32376(19) 0.2565(5) 0.0546(12) Uani 1 1 d . . . . .
C31 C 0.56841(19) 0.73870(18) 0.7406(6) 0.0377(12) Uani 1 1 d . . . . .
H31A H 0.540842 0.735077 0.759073 0.045 Uiso 1 1 calc R U . . .
H31B H 0.572716 0.719524 0.789863 0.045 Uiso 1 1 calc R U . . .
O31 O 0.43394(16) 0.22140(17) 0.7355(5) 0.0514(11) Uani 1 1 d . . . . .
C32 C 0.56791(17) 0.76985(17) 0.5255(6) 0.0358(11) Uani 1 1 d . . . . .
H32A H 0.572933 0.77034 0.441937 0.043 Uiso 1 1 calc R U . . .
H32B H 0.539925 0.766235 0.536395 0.043 Uiso 1 1 calc R U . . .
O32 O 0.50132(15) 0.27560(16) 0.8122(5) 0.0491(11) Uani 1 1 d . . . . .
C33 C 0.62504(18) 0.74269(17) 0.5787(6) 0.0361(11) Uani 1 1 d . . . . .
H33A H 0.630856 0.723195 0.621538 0.043 Uiso 1 1 calc R U . . .
H33B H 0.632231 0.742082 0.497172 0.043 Uiso 1 1 calc R U . . .
O33 O 0.55090(14) 0.67887(14) 0.2879(4) 0.0434(10) Uani 1 1 d . . . . .
C34 C 0.47037(17) 0.59034(18) 0.3503(6) 0.0363(12) Uani 1 1 d . . . . .
O34 O 0.63399(17) 0.35524(18) 0.7762(5) 0.0534(12) Uani 1 1 d . . . . .
C35 C 0.48153(19) 0.56259(19) 0.6637(6) 0.0388(12) Uani 1 1 d . . . . .
O35 O 0.6139(2) 0.41419(19) 0.4726(6) 0.0611(14) Uani 1 1 d . . . . .
C36 C 0.50170(18) 0.64539(18) 0.6950(6) 0.0403(13) Uani 1 1 d . . . . .
C37 C 0.53883(18) 0.66992(17) 0.3796(6) 0.0357(11) Uani 1 1 d . . . . .
C38 C 0.47575(18) 0.67301(17) 0.5146(6) 0.0380(12) Uani 1 1 d . . . . .
C39 C 0.56763(19) 0.6267(2) 0.6738(6) 0.0405(13) Uani 1 1 d . . . . .
C40 C 0.61645(18) 0.65579(18) 0.4754(6) 0.0380(12) Uani 1 1 d . . . . .
C41 C 0.54788(19) 0.59789(19) 0.3517(6) 0.0381(12) Uani 1 1 d . . . . .
C42 C 0.59366(18) 0.81126(18) 0.7045(6) 0.0373(11) Uani 1 1 d . . . . .
H42A H 0.613128 0.839441 0.73347 0.045 Uiso 1 1 calc R U . . .
H42B H 0.565141 0.805524 0.720238 0.045 Uiso 1 1 calc R U . . .
C43 C 0.64185(19) 0.7885(2) 0.7492(6) 0.0389(12) Uani 1 1 d . . . . .
H43A H 0.645177 0.76788 0.794712 0.047 Uiso 1 1 calc R U . . .
H43B H 0.662131 0.81637 0.778234 0.047 Uiso 1 1 calc R U . . .
C44 C 0.55298(19) 0.5254(2) 0.6563(6) 0.0396(12) Uani 1 1 d . . . . .
H44A H 0.559936 0.541379 0.728809 0.048 Uiso 1 1 calc R U . . .
H44B H 0.522422 0.510181 0.648191 0.048 Uiso 1 1 calc R U . . .
C45 C 0.5648(2) 0.52326(19) 0.4207(6) 0.0388(12) Uani 1 1 d . . . . .
H45A H 0.534604 0.50747 0.406348 0.047 Uiso 1 1 calc R U . . .
H45B H 0.578716 0.537646 0.348742 0.047 Uiso 1 1 calc R U . . .
C46 C 0.63153(19) 0.57915(19) 0.5563(6) 0.0385(12) Uani 1 1 d . . . . .
H46A H 0.64754 0.59611 0.489671 0.046 Uiso 1 1 calc R U . . .
H46B H 0.64153 0.596975 0.6254 0.046 Uiso 1 1 calc R U . . .
C47 C 0.5583(2) 0.4702(2) 0.5539(7) 0.0436(13) Uani 1 1 d . . . . .
H47A H 0.565905 0.448407 0.56416 0.052 Uiso 1 1 calc R U . . .
H47B H 0.528049 0.456121 0.540311 0.052 Uiso 1 1 calc R U . . .
C48 C 0.6241(2) 0.5156(2) 0.4680(6) 0.0423(13) Uani 1 1 d . . . . .
H48A H 0.637293 0.531996 0.397995 0.051 Uiso 1 1 calc R U . . .
H48B H 0.632884 0.494598 0.475527 0.051 Uiso 1 1 calc R U . . .
C49 C 0.6333(2) 0.3499(2) 0.6797(6) 0.0433(13) Uani 1 1 d . . . . .
C50 C 0.6207(2) 0.3293(2) 0.3515(6) 0.0459(15) Uani 1 1 d . . . . .
C51 C 0.6194(2) 0.3872(2) 0.4911(7) 0.0445(14) Uani 1 1 d . . . . .
C52 C 0.5255(2) 0.3132(2) 0.5918(7) 0.0445(14) Uani 1 1 d . . . . .
H52A H 0.536666 0.329266 0.663462 0.053 Uiso 1 1 calc R U . . .
H52B H 0.526729 0.332516 0.531593 0.053 Uiso 1 1 calc R U . . .
C53 C 0.5444(2) 0.2509(2) 0.6595(6) 0.0440(13) Uani 1 1 d . . . . .
H53A H 0.556654 0.233522 0.638964 0.053 Uiso 1 1 calc R U . . .
H53B H 0.556368 0.264384 0.734037 0.053 Uiso 1 1 calc R U . . .
C54 C 0.5253(2) 0.2574(2) 0.4332(6) 0.0477(15) Uani 1 1 d . . . . .
H54A H 0.525795 0.274568 0.367646 0.057 Uiso 1 1 calc R U . . .
H54B H 0.536389 0.239662 0.406266 0.057 Uiso 1 1 calc R U . . .
C55 C 0.4630(2) 0.2551(3) 0.5049(7) 0.0513(15) Uani 1 1 d . . . . .
H55A H 0.433048 0.236034 0.517422 0.062 Uiso 1 1 calc R U . . .
H55B H 0.46592 0.273716 0.440629 0.062 Uiso 1 1 calc R U . . .
C56 C 0.4789(2) 0.2027(2) 0.5600(8) 0.0522(16) Uani 1 1 d . . . . .
H56A H 0.492303 0.187044 0.533043 0.063 Uiso 1 1 calc R U . . .
H56B H 0.449281 0.182569 0.573955 0.063 Uiso 1 1 calc R U . . .
C57 C 0.2895(2) 0.2510(2) 0.2216(6) 0.0430(13) Uani 1 1 d . . . . .
C58 C 0.2568(2) 0.2081(2) 0.2022(7) 0.0474(14) Uani 1 1 d . . . . .
H58A H 0.244078 0.205923 0.126897 0.071 Uiso 1 1 calc R U . . .
H58B H 0.235646 0.199805 0.262149 0.071 Uiso 1 1 calc R U . . .
H58C H 0.268747 0.189928 0.204394 0.071 Uiso 1 1 calc R U . . .
C59 C 0.5798(3) 0.6804(3) 1.0045(7) 0.0578(19) Uani 1 1 d . . . . .
C60 C 0.5465(3) 0.6399(3) 1.0295(7) 0.0602(19) Uani 1 1 d . . . . .
H60A H 0.528563 0.628758 0.96206 0.09 Uiso 1 1 calc R U . . .
H60B H 0.530438 0.641339 1.094207 0.09 Uiso 1 1 calc R U . . .
H60C H 0.557672 0.621851 1.049642 0.09 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
0 -1 0 0.0331
0 0 1 0.0808
0 1 0 0.0252
0 16 -5 0.0636
1 -15 -5 0.0712
24 -10 1 0.0339
-24 10 -1 0.0207
17 -18 -4 0.0662
-16 -2 -4 0.0516
17 6 0 0.0368
-19 1 3 0.0527
-9 -15 0 0.0292
19 -23 1 0.026
24 -15 0 0.0302
18 5 1 0.0302
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
C3 Ru1 C2 94.2(3) . .
C3 Ru1 C1 93.6(3) . .
C2 Ru1 C1 172.0(3) . .
C3 Ru1 P1 95.11(17) . .
C2 Ru1 P1 90.54(18) . .
C1 Ru1 P1 90.12(18) . .
C3 Ru1 Ru2 157.77(18) . .
C2 Ru1 Ru2 95.57(17) . .
C1 Ru1 Ru2 76.59(18) . .
P1 Ru1 Ru2 104.70(4) . .
C3 Ru1 Ru3 103.10(17) . .
C2 Ru1 Ru3 76.88(17) . .
C1 Ru1 Ru3 99.98(17) . .
P1 Ru1 Ru3 158.46(4) . .
Ru2 Ru1 Ru3 60.096(13) . .
C6 Ru2 C5 91.5(3) . .
C6 Ru2 C4 97.7(3) . .
C5 Ru2 C4 169.5(2) . .
C6 Ru2 P2 99.89(18) . .
C5 Ru2 P2 95.22(18) . .
C4 Ru2 P2 88.30(17) . .
C6 Ru2 Ru1 99.25(18) . .
C5 Ru2 Ru1 80.53(17) . .
C4 Ru2 Ru1 92.85(16) . .
P2 Ru2 Ru1 160.50(4) . .
C6 Ru2 Ru3 157.45(19) . .
C5 Ru2 Ru3 93.66(17) . .
C4 Ru2 Ru3 75.89(17) . .
P2 Ru2 Ru3 101.46(4) . .
Ru1 Ru2 Ru3 60.160(13) . .
C9 Ru3 C8 94.2(3) . .
C9 Ru3 C7 94.3(3) . .
C8 Ru3 C7 170.7(2) . .
C9 Ru3 P3 98.97(17) . .
C8 Ru3 P3 89.58(17) . .
C7 Ru3 P3 92.80(17) . .
C9 Ru3 Ru2 100.09(17) . .
C8 Ru3 Ru2 79.82(16) . .
C7 Ru3 Ru2 95.00(17) . .
P3 Ru3 Ru2 158.77(4) . .
C9 Ru3 Ru1 153.49(18) . .
C8 Ru3 Ru1 98.35(16) . .
C7 Ru3 Ru1 72.39(17) . .
P3 Ru3 Ru1 104.36(4) . .
Ru2 Ru3 Ru1 59.743(13) . .
C15 Ru4 C35 91.2(3) . .
C15 Ru4 C34 95.8(3) . .
C35 Ru4 C34 171.4(3) . .
C15 Ru4 P4 100.79(18) . .
C35 Ru4 P4 96.26(18) . .
C34 Ru4 P4 87.34(17) . .
C15 Ru4 Ru5 159.60(18) . .
C35 Ru4 Ru5 91.73(18) . .
C34 Ru4 Ru5 80.00(17) . .
P4 Ru4 Ru5 98.96(4) . .
C15 Ru4 Ru6 100.39(18) . .
C35 Ru4 Ru6 79.74(18) . .
C34 Ru4 Ru6 94.07(17) . .
P4 Ru4 Ru6 158.52(4) . .
Ru5 Ru4 Ru6 60.367(13) . .
C38 Ru5 C36 90.5(3) . .
C38 Ru5 C37 97.0(3) . .
C36 Ru5 C37 172.0(2) . .
C38 Ru5 P5 96.64(17) . .
C36 Ru5 P5 91.08(19) . .
C37 Ru5 P5 90.65(17) . .
C38 Ru5 Ru4 100.46(17) . .
C36 Ru5 Ru4 83.05(18) . .
C37 Ru5 Ru4 92.97(17) . .
P5 Ru5 Ru4 161.95(4) . .
C38 Ru5 Ru6 157.46(19) . .
C36 Ru5 Ru6 97.41(18) . .
C37 Ru5 Ru6 74.64(17) . .
P5 Ru5 Ru6 104.23(4) . .
Ru4 Ru5 Ru6 59.969(13) . .
C40 Ru6 C39 93.8(3) . .
C40 Ru6 C41 92.8(3) . .
C39 Ru6 C41 173.2(3) . .
C40 Ru6 P6 95.46(18) . .
C39 Ru6 P6 91.97(19) . .
C41 Ru6 P6 88.77(18) . .
C40 Ru6 Ru4 157.35(18) . .
C39 Ru6 Ru4 97.15(18) . .
C41 Ru6 Ru4 76.12(18) . .
P6 Ru6 Ru4 103.86(4) . .
C40 Ru6 Ru5 103.75(18) . .
C39 Ru6 Ru5 78.22(18) . .
C41 Ru6 Ru5 98.84(17) . .
P6 Ru6 Ru5 158.88(4) . .
Ru4 Ru6 Ru5 59.664(13) . .
C51 Ru7 C49 93.0(3) . .
C51 Ru7 C50 90.2(3) . .
C49 Ru7 C50 176.7(3) . .
C51 Ru7 P7 99.0(2) . .
C49 Ru7 P7 88.4(2) . .
C50 Ru7 P7 91.9(2) . .
C51 Ru7 Ru7 162.9(2) . 2_655
C49 Ru7 Ru7 93.41(19) . 2_655
C50 Ru7 Ru7 83.3(2) . 2_655
P7 Ru7 Ru7 96.93(5) . 2_655
C51 Ru7 Ru7 105.0(2) . 3_665
C49 Ru7 Ru7 84.4(2) . 3_665
C50 Ru7 Ru7 94.0(2) . 3_665
P7 Ru7 Ru7 155.19(5) . 3_665
Ru7 Ru7 Ru7 60 2_655 3_665
C21 N7 C25 111.9(5) . .
C21 N7 S3 111.8(4) . .
C25 N7 S3 109.8(4) . .
O11 S1 O10 120.3(3) . .
O11 S1 N3 108.4(3) . .
O10 S1 N3 107.6(3) . .
O11 S1 N1 108.2(3) . .
O10 S1 N1 107.5(3) . .
N3 S1 N1 103.7(3) . .
O12 S2 O13 120.1(3) . .
O12 S2 N5 107.8(3) . .
O13 S2 N5 109.3(3) . .
O12 S2 N6 106.8(3) . .
O13 S2 N6 107.8(3) . .
N5 S2 N6 103.9(3) . .
O14 S3 O15 120.2(3) . .
O14 S3 N7 108.8(3) . .
O15 S3 N7 107.7(3) . .
O14 S3 N8 107.6(3) . .
O15 S3 N8 107.8(3) . .
N7 S3 N8 103.4(3) . .
O24 S4 O25 120.4(3) . .
O24 S4 N10 109.0(3) . .
O25 S4 N10 106.8(3) . .
O24 S4 N11 108.6(3) . .
O25 S4 N11 107.0(3) . .
N10 S4 N11 103.7(3) . .
O27 S5 O26 120.1(3) . .
O27 S5 N14 108.7(3) . .
O26 S5 N14 108.2(3) . .
O27 S5 N15 108.1(3) . .
O26 S5 N15 106.9(3) . .
N14 S5 N15 103.6(3) . .
O28 S6 O29 120.3(3) . .
O28 S6 N18 108.7(3) . .
O29 S6 N18 107.5(3) . .
O28 S6 N16 108.6(3) . .
O29 S6 N16 107.1(3) . .
N18 S6 N16 103.4(3) . .
O31 S7 O32 120.9(3) . .
O31 S7 N20 107.6(3) . .
O32 S7 N20 108.4(3) . .
O31 S7 N19 107.1(3) . .
O32 S7 N19 107.4(3) . .
N20 S7 N19 104.1(3) . .
C11 P1 C12 97.6(3) . .
C11 P1 C10 98.6(3) . .
C12 P1 C10 100.1(3) . .
C11 P1 Ru1 121.8(2) . .
C12 P1 Ru1 121.11(19) . .
C10 P1 Ru1 113.24(19) . .
C18 P2 C17 97.8(3) . .
C18 P2 C16 98.2(3) . .
C17 P2 C16 99.7(3) . .
C18 P2 Ru2 119.2(2) . .
C17 P2 Ru2 120.77(19) . .
C16 P2 Ru2 116.71(18) . .
C22 P3 C23 97.7(3) . .
C22 P3 C21 97.7(3) . .
C23 P3 C21 100.4(3) . .
C22 P3 Ru3 117.1(2) . .
C23 P3 Ru3 117.6(2) . .
C21 P3 Ru3 121.84(19) . .
C26 P4 C28 99.9(3) . .
C26 P4 C27 97.6(3) . .
C28 P4 C27 98.3(3) . .
C26 P4 Ru4 116.28(19) . .
C28 P4 Ru4 121.1(2) . .
C27 P4 Ru4 119.2(2) . .
C31 P5 C32 97.3(3) . .
C31 P5 C33 97.8(3) . .
C32 P5 C33 100.6(3) . .
C31 P5 Ru5 115.6(2) . .
C32 P5 Ru5 117.99(19) . .
C33 P5 Ru5 122.91(19) . .
C45 P6 C46 98.5(3) . .
C45 P6 C44 97.8(3) . .
C46 P6 C44 100.2(3) . .
C45 P6 Ru6 121.5(2) . .
C46 P6 Ru6 115.13(19) . .
C44 P6 Ru6 119.6(2) . .
C54 P7 C52 97.5(3) . .
C54 P7 C53 97.2(3) . .
C52 P7 C53 100.4(3) . .
C54 P7 Ru7 121.7(2) . .
C52 P7 Ru7 114.0(2) . .
C53 P7 Ru7 121.5(2) . .
C23 N8 C24 111.6(5) . .
C23 N8 S3 111.0(4) . .
C24 N8 S3 109.4(4) . .
C25 N9 C24 111.0(5) . .
C25 N9 C22 112.8(5) . .
C24 N9 C22 112.0(5) . .
C26 N10 C30 111.5(5) . .
C26 N10 S4 111.6(4) . .
C30 N10 S4 109.4(4) . .
C29 N11 C28 111.9(5) . .
C29 N11 S4 109.4(4) . .
C28 N11 S4 111.4(4) . .
C30 N12 C29 110.9(5) . .
C30 N12 C27 112.4(5) . .
C29 N12 C27 112.0(5) . .
C43 N13 C42 112.0(5) . .
C43 N13 C31 112.2(5) . .
C42 N13 C31 111.6(5) . .
C33 N14 C43 111.8(5) . .
C33 N14 S5 111.7(4) . .
C43 N14 S5 109.3(4) . .
O18 C15 Ru4 175.8(5) . .
C32 N15 C42 111.3(5) . .
C32 N15 S5 110.8(4) . .
C42 N15 S5 109.6(4) . .
C10 N1 C13 111.0(5) . .
C10 N1 S1 111.4(4) . .
C13 N1 S1 108.6(4) . .
C14 N2 C13 110.4(6) . .
C14 N2 C11 112.1(5) . .
C13 N2 C11 112.6(5) . .
C12 N3 C14 111.8(5) . .
C12 N3 S1 113.2(4) . .
C14 N3 S1 108.7(4) . .
C20 N4 C19 111.5(5) . .
C20 N4 C18 112.6(5) . .
C19 N4 C18 112.0(5) . .
C16 N5 C19 111.5(5) . .
C16 N5 S2 112.1(4) . .
C19 N5 S2 109.4(4) . .
C17 N6 C20 111.3(5) . .
C17 N6 S2 112.1(4) . .
C20 N6 S2 108.6(4) . .
O1 C1 Ru1 173.4(5) . .
O2 C2 Ru1 172.4(5) . .
O3 C3 Ru1 176.7(6) . .
O4 C4 Ru2 174.7(5) . .
O5 C5 Ru2 176.7(6) . .
O6 C6 Ru2 177.1(6) . .
O7 C7 Ru3 173.7(5) . .
O8 C8 Ru3 174.3(5) . .
O9 C9 Ru3 176.7(5) . .
N1 C10 P1 113.8(4) . .
N1 C10 H10A 108.8 . .
P1 C10 H10A 108.8 . .
N1 C10 H10B 108.8 . .
P1 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
N2 C11 P1 111.5(4) . .
N2 C11 H11A 109.3 . .
P1 C11 H11A 109.3 . .
N2 C11 H11B 109.3 . .
P1 C11 H11B 109.3 . .
H11A C11 H11B 108 . .
N3 C12 P1 112.0(4) . .
N3 C12 H12A 109.2 . .
P1 C12 H12A 109.2 . .
N3 C12 H12B 109.2 . .
P1 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
N2 C13 N1 114.4(5) . .
N2 C13 H13A 108.7 . .
N1 C13 H13A 108.7 . .
N2 C13 H13B 108.7 . .
N1 C13 H13B 108.7 . .
H13A C13 H13B 107.6 . .
N2 C14 N3 114.3(5) . .
N2 C14 H14A 108.7 . .
N3 C14 H14A 108.7 . .
N2 C14 H14B 108.7 . .
N3 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
N5 C16 P2 112.7(4) . .
N5 C16 H16A 109 . .
P2 C16 H16A 109 . .
N5 C16 H16B 109 . .
P2 C16 H16B 109 . .
H16A C16 H16B 107.8 . .
C44 N16 C47 110.8(5) . .
C44 N16 S6 112.5(4) . .
C47 N16 S6 109.2(4) . .
N6 C17 P2 112.9(4) . .
N6 C17 H17A 109 . .
P2 C17 H17A 109 . .
N6 C17 H17B 109 . .
P2 C17 H17B 109 . .
H17A C17 H17B 107.8 . .
C47 N17 C48 111.2(5) . .
C47 N17 C45 112.4(5) . .
C48 N17 C45 111.6(5) . .
N4 C18 P2 111.8(4) . .
N4 C18 H18A 109.3 . .
P2 C18 H18A 109.3 . .
N4 C18 H18B 109.3 . .
P2 C18 H18B 109.3 . .
H18A C18 H18B 107.9 . .
C46 N18 C48 110.6(5) . .
C46 N18 S6 111.8(4) . .
C48 N18 S6 109.9(4) . .
N4 C19 N5 113.5(5) . .
N4 C19 H19A 108.9 . .
N5 C19 H19A 108.9 . .
N4 C19 H19B 108.9 . .
N5 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C53 N19 C56 111.1(6) . .
C53 N19 S7 111.8(4) . .
C56 N19 S7 109.8(5) . .
N4 C20 N6 113.9(5) . .
N4 C20 H20A 108.8 . .
N6 C20 H20A 108.8 . .
N4 C20 H20B 108.8 . .
N6 C20 H20B 108.8 . .
H20A C20 H20B 107.7 . .
C52 N20 C55 110.4(6) . .
C52 N20 S7 110.7(5) . .
C55 N20 S7 109.5(5) . .
N7 C21 P3 112.4(4) . .
N7 C21 H21A 109.1 . .
P3 C21 H21A 109.1 . .
N7 C21 H21B 109.1 . .
P3 C21 H21B 109.1 . .
H21A C21 H21B 107.9 . .
C56 N21 C55 111.9(6) . .
C56 N21 C54 111.4(6) . .
C55 N21 C54 111.5(6) . .
N9 C22 P3 111.9(4) . .
N9 C22 H22A 109.2 . .
P3 C22 H22A 109.2 . .
N9 C22 H22B 109.2 . .
P3 C22 H22B 109.2 . .
H22A C22 H22B 107.9 . .
N8 C23 P3 113.5(4) . .
N8 C23 H23A 108.9 . .
P3 C23 H23A 108.9 . .
N8 C23 H23B 108.9 . .
P3 C23 H23B 108.9 . .
H23A C23 H23B 107.7 . .
N9 C24 N8 113.6(5) . .
N9 C24 H24A 108.8 . .
N8 C24 H24A 108.8 . .
N9 C24 H24B 108.8 . .
N8 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
N9 C25 N7 113.4(5) . .
N9 C25 H25A 108.9 . .
N7 C25 H25A 108.9 . .
N9 C25 H25B 108.9 . .
N7 C25 H25B 108.9 . .
H25A C25 H25B 107.7 . .
N10 C26 P4 113.3(4) . .
N10 C26 H26A 108.9 . .
P4 C26 H26A 108.9 . .
N10 C26 H26B 108.9 . .
P4 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
N12 C27 P4 111.6(4) . .
N12 C27 H27A 109.3 . .
P4 C27 H27A 109.3 . .
N12 C27 H27B 109.3 . .
P4 C27 H27B 109.3 . .
H27A C27 H27B 108 . .
N11 C28 P4 112.5(4) . .
N11 C28 H28A 109.1 . .
P4 C28 H28A 109.1 . .
N11 C28 H28B 109.1 . .
P4 C28 H28B 109.1 . .
H28A C28 H28B 107.8 . .
N12 C29 N11 113.9(5) . .
N12 C29 H29A 108.8 . .
N11 C29 H29A 108.8 . .
N12 C29 H29B 108.8 . .
N11 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
N12 C30 N10 114.1(5) . .
N12 C30 H30A 108.7 . .
N10 C30 H30A 108.7 . .
N12 C30 H30B 108.7 . .
N10 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
N13 C31 P5 112.5(4) . .
N13 C31 H31A 109.1 . .
P5 C31 H31A 109.1 . .
N13 C31 H31B 109.1 . .
P5 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
N15 C32 P5 113.3(4) . .
N15 C32 H32A 108.9 . .
P5 C32 H32A 108.9 . .
N15 C32 H32B 108.9 . .
P5 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
N14 C33 P5 112.7(4) . .
N14 C33 H33A 109.1 . .
P5 C33 H33A 109.1 . .
N14 C33 H33B 109.1 . .
P5 C33 H33B 109.1 . .
H33A C33 H33B 107.8 . .
O17 C34 Ru4 175.0(5) . .
O16 C35 Ru4 175.1(6) . .
O19 C36 Ru5 173.3(5) . .
O33 C37 Ru5 174.3(5) . .
O20 C38 Ru5 176.8(6) . .
O21 C39 Ru6 172.9(6) . .
O23 C40 Ru6 176.2(6) . .
O22 C41 Ru6 172.7(5) . .
N13 C42 N15 113.7(5) . .
N13 C42 H42A 108.8 . .
N15 C42 H42A 108.8 . .
N13 C42 H42B 108.8 . .
N15 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
N13 C43 N14 113.6(5) . .
N13 C43 H43A 108.9 . .
N14 C43 H43A 108.9 . .
N13 C43 H43B 108.9 . .
N14 C43 H43B 108.9 . .
H43A C43 H43B 107.7 . .
N16 C44 P6 112.6(4) . .
N16 C44 H44A 109.1 . .
P6 C44 H44A 109.1 . .
N16 C44 H44B 109.1 . .
P6 C44 H44B 109.1 . .
H44A C44 H44B 107.8 . .
N17 C45 P6 111.3(4) . .
N17 C45 H45A 109.4 . .
P6 C45 H45A 109.4 . .
N17 C45 H45B 109.4 . .
P6 C45 H45B 109.4 . .
H45A C45 H45B 108 . .
N18 C46 P6 113.2(4) . .
N18 C46 H46A 108.9 . .
P6 C46 H46A 108.9 . .
N18 C46 H46B 108.9 . .
P6 C46 H46B 108.9 . .
H46A C46 H46B 107.8 . .
N17 C47 N16 114.5(5) . .
N17 C47 H47A 108.6 . .
N16 C47 H47A 108.6 . .
N17 C47 H47B 108.6 . .
N16 C47 H47B 108.6 . .
H47A C47 H47B 107.6 . .
N17 C48 N18 114.2(5) . .
N17 C48 H48A 108.7 . .
N18 C48 H48A 108.7 . .
N17 C48 H48B 108.7 . .
N18 C48 H48B 108.7 . .
H48A C48 H48B 107.6 . .
O34 C49 Ru7 173.7(6) . .
O30 C50 Ru7 173.0(6) . .
O35 C51 Ru7 176.8(7) . .
N20 C52 P7 113.7(5) . .
N20 C52 H52A 108.8 . .
P7 C52 H52A 108.8 . .
N20 C52 H52B 108.8 . .
P7 C52 H52B 108.8 . .
H52A C52 H52B 107.7 . .
N19 C53 P7 112.7(5) . .
N19 C53 H53A 109 . .
P7 C53 H53A 109 . .
N19 C53 H53B 109 . .
P7 C53 H53B 109 . .
H53A C53 H53B 107.8 . .
N21 C54 P7 112.5(5) . .
N21 C54 H54A 109.1 . .
P7 C54 H54A 109.1 . .
N21 C54 H54B 109.1 . .
P7 C54 H54B 109.1 . .
H54A C54 H54B 107.8 . .
N21 C55 N20 115.0(6) . .
N21 C55 H55A 108.5 . .
N20 C55 H55A 108.5 . .
N21 C55 H55B 108.5 . .
N20 C55 H55B 108.5 . .
H55A C55 H55B 107.5 . .
N21 C56 N19 113.9(6) . .
N21 C56 H56A 108.8 . .
N19 C56 H56A 108.8 . .
N21 C56 H56B 108.8 . .
N19 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
N22 C57 C58 179.5(8) . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N23 C59 C60 179.5(10) . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C3 1.904(6) .
Ru1 C2 1.938(7) .
Ru1 C1 1.942(7) .
Ru1 P1 2.2874(14) .
Ru1 Ru2 2.8473(5) .
Ru1 Ru3 2.8594(5) .
Ru2 C6 1.889(6) .
Ru2 C5 1.942(7) .
Ru2 C4 1.947(6) .
Ru2 P2 2.3042(14) .
Ru2 Ru3 2.8575(5) .
Ru3 C9 1.904(6) .
Ru3 C8 1.941(6) .
Ru3 C7 1.944(6) .
Ru3 P3 2.3004(15) .
Ru4 C15 1.910(6) .
Ru4 C35 1.940(7) .
Ru4 C34 1.944(7) .
Ru4 P4 2.2969(14) .
Ru4 Ru5 2.8508(6) .
Ru4 Ru6 2.8597(5) .
Ru5 C38 1.896(6) .
Ru5 C36 1.933(7) .
Ru5 C37 1.946(6) .
Ru5 P5 2.2934(15) .
Ru5 Ru6 2.8710(6) .
Ru6 C40 1.900(6) .
Ru6 C39 1.936(7) .
Ru6 C41 1.941(7) .
Ru6 P6 2.2909(14) .
Ru7 C51 1.894(6) .
Ru7 C49 1.939(7) .
Ru7 C50 1.944(8) .
Ru7 P7 2.2881(17) .
Ru7 Ru7 2.8661(8) 2_655
Ru7 Ru7 2.8661(8) 3_665
N7 C21 1.498(7) .
N7 C25 1.509(9) .
N7 S3 1.657(5) .
S1 O11 1.417(5) .
S1 O10 1.430(4) .
S1 N3 1.655(5) .
S1 N1 1.664(6) .
S2 O12 1.427(4) .
S2 O13 1.429(5) .
S2 N5 1.643(5) .
S2 N6 1.659(5) .
S3 O14 1.426(5) .
S3 O15 1.426(5) .
S3 N8 1.665(5) .
S4 O24 1.419(5) .
S4 O25 1.425(5) .
S4 N10 1.653(6) .
S4 N11 1.660(5) .
S5 O27 1.419(5) .
S5 O26 1.427(5) .
S5 N14 1.664(5) .
S5 N15 1.665(5) .
S6 O28 1.419(6) .
S6 O29 1.427(5) .
S6 N18 1.652(6) .
S6 N16 1.658(6) .
S7 O31 1.420(5) .
S7 O32 1.421(6) .
S7 N20 1.656(6) .
S7 N19 1.659(6) .
P1 C11 1.839(6) .
P1 C12 1.855(6) .
P1 C10 1.857(6) .
P2 C18 1.843(6) .
P2 C17 1.854(7) .
P2 C16 1.857(6) .
P3 C22 1.848(6) .
P3 C23 1.849(6) .
P3 C21 1.849(6) .
P4 C26 1.853(6) .
P4 C28 1.854(6) .
P4 C27 1.857(6) .
P5 C31 1.835(7) .
P5 C32 1.846(6) .
P5 C33 1.851(6) .
P6 C45 1.845(7) .
P6 C46 1.849(6) .
P6 C44 1.854(7) .
P7 C54 1.839(7) .
P7 C52 1.854(7) .
P7 C53 1.857(7) .
O1 C1 1.137(8) .
O2 C2 1.134(9) .
O3 C3 1.137(8) .
O4 C4 1.132(8) .
O5 C5 1.134(9) .
O6 C6 1.145(8) .
O7 C7 1.133(8) .
O8 C8 1.142(8) .
N8 C23 1.490(7) .
N8 C24 1.506(9) .
O9 C9 1.140(8) .
N9 C25 1.444(9) .
N9 C24 1.469(9) .
N9 C22 1.470(8) .
N10 C26 1.493(7) .
N10 C30 1.502(9) .
N11 C29 1.503(9) .
N11 C28 1.503(7) .
N12 C30 1.453(8) .
N12 C29 1.463(9) .
N12 C27 1.472(8) .
N13 C43 1.443(8) .
N13 C42 1.445(8) .
N13 C31 1.472(8) .
N14 C33 1.487(7) .
N14 C43 1.514(8) .
C15 O18 1.131(8) .
N15 C32 1.494(7) .
N15 C42 1.513(8) .
N1 C10 1.484(7) .
N1 C13 1.512(9) .
N2 C14 1.448(9) .
N2 C13 1.460(9) .
N2 C11 1.478(8) .
N3 C12 1.493(7) .
N3 C14 1.497(9) .
N4 C20 1.437(9) .
N4 C19 1.457(8) .
N4 C18 1.470(8) .
N5 C16 1.495(7) .
N5 C19 1.507(8) .
N6 C17 1.499(7) .
N6 C20 1.517(9) .
C10 H10A 0.99 .
C10 H10B 0.99 .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 H13A 0.99 .
C13 H13B 0.99 .
C14 H14A 0.99 .
C14 H14B 0.99 .
C16 H16A 0.99 .
C16 H16B 0.99 .
N16 C44 1.501(8) .
N16 C47 1.501(9) .
O16 C35 1.143(9) .
C17 H17A 0.99 .
C17 H17B 0.99 .
N17 C47 1.443(9) .
N17 C48 1.455(9) .
N17 C45 1.478(8) .
O17 C34 1.135(8) .
C18 H18A 0.99 .
C18 H18B 0.99 .
N18 C46 1.494(7) .
N18 C48 1.506(9) .
C19 H19A 0.99 .
C19 H19B 0.99 .
N19 C53 1.487(9) .
N19 C56 1.517(11) .
O19 C36 1.140(9) .
C20 H20A 0.99 .
C20 H20B 0.99 .
N20 C52 1.501(9) .
N20 C55 1.501(10) .
O20 C38 1.143(8) .
C21 H21A 0.99 .
C21 H21B 0.99 .
N21 C56 1.432(12) .
N21 C55 1.451(10) .
N21 C54 1.479(9) .
O21 C39 1.149(9) .
C22 H22A 0.99 .
C22 H22B 0.99 .
N22 C57 1.134(10) .
O22 C41 1.137(9) .
C23 H23A 0.99 .
C23 H23B 0.99 .
N23 C59 1.156(12) .
O23 C40 1.143(8) .
C24 H24A 0.99 .
C24 H24B 0.99 .
C25 H25A 0.99 .
C25 H25B 0.99 .
C26 H26A 0.99 .
C26 H26B 0.99 .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 H30A 0.99 .
C30 H30B 0.99 .
O30 C50 1.129(10) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 H33A 0.99 .
C33 H33B 0.99 .
O33 C37 1.142(8) .
O34 C49 1.139(10) .
O35 C51 1.144(9) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 H43A 0.99 .
C43 H43B 0.99 .
C44 H44A 0.99 .
C44 H44B 0.99 .
C45 H45A 0.99 .
C45 H45B 0.99 .
C46 H46A 0.99 .
C46 H46B 0.99 .
C47 H47A 0.99 .
C47 H47B 0.99 .
C48 H48A 0.99 .
C48 H48B 0.99 .
C52 H52A 0.99 .
C52 H52B 0.99 .
C53 H53A 0.99 .
C53 H53B 0.99 .
C54 H54A 0.99 .
C54 H54B 0.99 .
C55 H55A 0.99 .
C55 H55B 0.99 .
C56 H56A 0.99 .
C56 H56B 0.99 .
C57 C58 1.462(10) .
C58 H58A 0.98 .
C58 H58B 0.98 .
C58 H58C 0.98 .
C59 C60 1.421(13) .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
