#------------------------------------------------------------------------------
#$Date: 2017-11-14 11:58:57 +0200 (Tue, 14 Nov 2017) $
#$Revision: 203167 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/80/1548042.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_1548042
loop_
_publ_author_name
'Jesus Ferrando-Soria'
'Eufemio Moreno Pineda'
'Alessandro Chiesa'
'Antonio Fernandez'
'Samantha A. Magee'
'Stefano Carretta'
'Paolo Santini'
'Inigo J. Vitorica-Yrezabal'
'Floriana Tuna'
'Grigore A. Timco'
'Eric J.L. McInnes'
'Richard E.P. Winpenny'
_publ_section_title
;
 A modular design of molecular qubits to implement universal quantum gates
;
_journal_name_full               'Nature Communications'
_journal_page_first              11377
_journal_paper_doi               10.1038/ncomms11377
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C45 H69 Co1 N3 O13 Ru2'
_chemical_formula_sum            'C45 H69 Co N3 O13 Ru2'
_chemical_formula_weight         1121.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 112.263(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3181(5)
_cell_length_b                   23.1069(4)
_cell_length_c                   22.5654(6)
_cell_measurement_reflns_used    21398
_cell_measurement_temperature    150.06(14)
_cell_measurement_theta_max      27.9650
_cell_measurement_theta_min      3.2540
_cell_volume                     10769.5(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.06(14)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   66.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -       20.8673  -99.0000  -30.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega  -22.00   49.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
  3 omega  -10.00   16.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -88.0000   91.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00    3.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798  -57.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   48.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   57.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
  6 omega  -54.00   19.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   77.0000   90.0000 73

#__ type_ start__ end____ width___ exp.time_
  7 omega  -36.00   -3.00   1.0000    9.8700
omega____ theta____ kappa____ phi______ frames
    -      -21.1798   37.0000  -60.0000 33
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0009014000
_diffrn_orient_matrix_UB_12      0.0239739000
_diffrn_orient_matrix_UB_13      0.0192640000
_diffrn_orient_matrix_UB_21      0.0225183000
_diffrn_orient_matrix_UB_22      -0.0140539000
_diffrn_orient_matrix_UB_23      0.0273148000
_diffrn_orient_matrix_UB_31      0.0258765000
_diffrn_orient_matrix_UB_32      0.0130745000
_diffrn_orient_matrix_UB_33      -0.0060529000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80327
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_min         2.994
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plate
_exptl_crystal_F_000             4632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.597
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1399
_refine_ls_number_reflns         25077
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0500
_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)+(0.0534P)²+18.1494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1295
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18954
_reflns_number_total             25077
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ncomms11377-11.cif
_cod_data_source_block           arepw99
_cod_original_cell_volume        10769.6(4)
_cod_database_code               1548042
_chemical_oxdiff_formula         Ru2Co1C45H69N3O13
_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.
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{Ru1, Co1A}
{Ru3, Co3A}
{C94, C94A}
2. Others
 Fixed Sof: Ru1(0.6667) Ru2(0.6667) Ru3(0.6667) Ru4(0.6667) Ru5(0.6667)
 Ru6(0.6667) Co4A(0.3333) Co6A(0.3333) Co5A(0.3333) Co1A(0.3333) Co3A(0.3333)
 Co2A(0.3333)
 Fixed Uiso: H58(0.035) H59(0.043) H62(0.038) H61(0.044) H45(0.041) H70(0.048)
 H47(0.052) H11A(0.067) H11B(0.067) H11C(0.067) H46(0.049) H40A(0.07)
 H40B(0.07) H40C(0.07) H88(0.041) H74(0.046) H60(0.047) H26A(0.066) H26B(0.066)
 H26C(0.066) H64(0.049) H49(0.044) H29A(0.069) H29B(0.069) H29C(0.069)
 H43A(0.07) H43B(0.07) H43C(0.07) H92(0.051) H14A(0.07) H14B(0.07) H14C(0.07)
 H78A(0.067) H78B(0.067) H78C(0.067) H72(0.064) H68(0.046) H73(0.059)
 H53A(0.081) H53B(0.081) H53C(0.081) H89(0.054) H13A(0.073) H13B(0.073)
 H13C(0.073) H81A(0.085) H81B(0.085) H81C(0.085) H12A(0.078) H12B(0.078)
 H12C(0.078) H48(0.052) H28A(0.075) H28B(0.075) H28C(0.075) H42A(0.078)
 H42B(0.078) H42C(0.078) H71(0.065) H65(0.063) H113(0.064) H90(0.062)
 H67(0.062) H66(0.068) H91(0.066) H18A(0.091) H18B(0.091) H18C(0.091)
 H117(0.064) H21A(0.093) H21B(0.093) H21C(0.093) H56A(0.109) H56B(0.109)
 H56C(0.109) H55A(0.097) H55B(0.097) H55C(0.097) H20A(0.099) H20B(0.099)
 H20C(0.099) H80A(0.101) H80B(0.101) H80C(0.101) H12D(0.113) H12E(0.113)
 H12F(0.113) H33A(0.111) H33B(0.111) H33C(0.111) H36A(0.099) H36B(0.099)
 H36C(0.099) H12G(0.118) H12H(0.118) H12I(0.118) H35A(0.124) H35B(0.124)
 H35C(0.124) H114(0.089) H116(0.093) H115(0.108) H85A(0.11) H85B(0.11)
 H85C(0.11) H10A(0.083) H10B(0.083) H10C(0.083) H99A(0.101) H99B(0.101)
 H99C(0.101) HA(0.149) HB(0.149) HC(0.149) H1A(0.157) H1B(0.157) H1C(0.157)
 H2A(0.089) H2B(0.089) H2C(0.089) H3A(0.136) H3B(0.136) H3C(0.136) H4A(0.103)
 H4B(0.103) H4C(0.103) H5A(0.132) H5B(0.132) H5C(0.132) H6A(0.136) H6B(0.136)
 H6C(0.136) H7A(0.105) H7B(0.105) H7C(0.105) H8A(0.084) H8B(0.084) H8C(0.084)
 H5AA(0.134) H5AB(0.134) H5AC(0.134) H6AA(0.141) H6AB(0.141) H6AC(0.141)
 H3AA(0.135) H3AB(0.135) H3AC(0.135) H7AA(0.102) H7AB(0.102) H7AC(0.102)
 H4AA(0.104) H4AB(0.104) H4AC(0.104) H99D(0.103) H99E(0.103) H99F(0.103)
 H8AA(0.086) H8AB(0.086) H8AC(0.086) H2AA(0.095) H2AB(0.095) H2AC(0.095)
 H12J(0.09) H12K(0.09) H12L(0.09) H1AA(0.158) H1AB(0.158) H1AC(0.158)
 H85D(0.113) H85E(0.113) H85F(0.113) HAA(0.149) HAB(0.149) HAC(0.149)
 Fixed X: H58(0.3636) H59(0.3838) H62(0.1879) H61(0.2043) H45(0.7805)
 H70(0.0454) H47(0.7914) H11A(0.4659) H11B(0.5096) H11C(0.5186) H46(0.7888)
 H40A(0.1362) H40B(0.0921) H40C(0.1558) H88(0.6379) H74(0.0931) H60(0.3037)
 H26A(0.2326) H26B(0.2001) H26C(0.2442) H64(0.3896) H49(0.7803) H29A(0.1525)
 H29B(0.1074) H29C(0.0854) H43A(0.0922) H43B(0.0283) H43C(0.0331) H92(0.8257)
 H14A(0.3716) H14B(0.3809) H14C(0.4333) H78A(0.5671) H78B(0.5862) H78C(0.5132)
 H72(-0.081) H68(0.4384) H73(-0.0049) H53A(0.1248) H53B(0.1908) H53C(0.1442)
 H89(0.6282) H13A(0.4408) H13B(0.5032) H13C(0.4942) H81A(0.5751) H81B(0.5501)
 H81C(0.5023) H12A(0.973) H12B(1.0073) H12C(0.9611) H48(0.7881) H28A(0.0688)
 H28B(0.0915) H28C(0.126) H42A(0.0424) H42B(0.0023) H42C(-0.0025) H71(-0.0544)
 H65(0.4703) H113(0.6255) H90(0.7197) H67(0.5207) H66(0.5371) H91(0.819)
 H18A(0.3499) H18B(0.2821) H18C(0.3268) H117(0.811) H21A(0.369) H21B(0.3453)
 H21C(0.3131) H56A(0.2799) H56B(0.2707) H56C(0.2335) H55A(0.1097) H55B(0.1282)
 H55C(0.1654) H20A(0.2051) H20B(0.2367) H20C(0.1921) H80A(0.5266) H80B(0.4724)
 H80C(0.5202) H12D(0.927) H12E(0.8864) H12F(0.9613) H33A(0.278) H33B(0.3129)
 H33C(0.2701) H36A(0.442) H36B(0.4185) H36C(0.3843) H12G(0.8967) H12H(0.9425)
 H12I(0.8676) H35A(0.4297) H35B(0.3644) H35C(0.4072) H114(0.6074) H116(0.7972)
 H115(0.6949) H85A(0.8433) H85B(0.8738) H85C(0.9184) H10A(0.6676) H10B(0.6655)
 H10C(0.6067) H99A(0.9707) H99B(0.9473) H99C(0.9923) HA(0.9287) HB(0.9787)
 HC(0.934) H1A(0.8593) H1B(0.934) H1C(0.8856) H2A(0.5316) H2B(0.5908)
 H2C(0.548) H3A(0.5972) H3B(0.5625) H3C(0.6379) H4A(0.9299) H4B(0.9524)
 H4C(0.8806) H5A(0.5782) H5B(0.6146) H5C(0.6538) H6A(0.5443) H6B(0.5424)
 H6C(0.508) H7A(0.9116) H7B(0.8683) H7C(0.8394) H8A(0.5998) H8B(0.5378)
 H8C(0.5512) H5AA(0.6791) H5AB(0.6831) H5AC(0.6264) H6AA(0.6066) H6AB(0.5589)
 H6AC(0.5404) H3AA(0.544) H3AB(0.6062) H3AC(0.557) H7AA(0.8441) H7AB(0.9052)
 H7AC(0.8448) H4AA(0.9152) H4AB(0.9584) H4AC(0.9761) H99D(0.9557) H99E(0.916)
 H99F(0.9765) H8AA(0.558) H8AB(0.5833) H8AC(0.631) H2AA(0.5582) H2AB(0.54)
 H2AC(0.5093) H12J(0.627) H12K(0.5779) H12L(0.652) H1AA(0.8832) H1AB(0.9536)
 H1AC(0.9215) H85D(0.8529) H85E(0.8714) H85F(0.9259) HAA(0.9477) HAB(0.975)
 HAC(0.9205)
 Fixed Y: H58(0.2286) H59(0.3256) H62(0.2642) H61(0.361) H45(0.0233) H70(-
 0.0154) H47(-0.1459) H11A(0.0818) H11B(0.0925) H11C(0.1306) H46(-0.0704)
 H40A(0.0879) H40B(0.1363) H40C(0.1532) H88(0.1957) H74(0.0201) H60(0.3933)
 H26A(0.1752) H26B(0.2345) H26C(0.2295) H64(-0.0717) H49(-0.0289) H29A(0.2691)
 H29B(0.2716) H29C(0.2374) H43A(0.2185) H43B(0.2015) H43C(0.1941) H92(0.2153)
 H14A(0.2094) H14B(0.153) H14C(0.202) H78A(0.2778) H78B(0.3396) H78C(0.321)
 H72(-0.0474) H68(-0.028) H73(-0.0133) H53A(-0.0336) H53B(-0.0241) H53C(-
 0.0741) H89(0.2224) H13A(0.2272) H13B(0.2203) H13C(0.1822) H81A(0.3635)
 H81B(0.3161) H81C(0.3444) H12A(0.1324) H12B(0.0749) H12C(0.0754) H48(-0.1234)
 H28A(0.1488) H28B(0.1836) H28C(0.1255) H42A(0.0489) H42B(0.0895) H42C(0.0968)
 H71(-0.0492) H65(-0.1403) H113(0.2946) H90(0.2457) H67(-0.0949) H66(-0.1527)
 H91(0.2416) H18A(0.0388) H18B(0.0609) H18C(0.026) H117(0.3206) H21A(-0.0651)
 H21B(-0.0801) H21C(-0.1101) H56A(-0.0955) H56B(-0.1495) H56C(-0.1458) H55A(-
 0.1181) H55B(-0.1598) H55C(-0.1635) H20A(-0.0772) H20B(-0.0462) H20C(-0.0112)
 H80A(0.204) H80B(0.2461) H80C(0.2177) H12D(0.1439) H12E(0.0941) H12F(0.0868)
 H33A(0.1272) H33B(0.0923) H33C(0.0598) H36A(0.129) H36B(0.1336) H36C(0.1701)
 H12G(-0.0043) H12H(-0.0048) H12I(0.0024) H35A(0.0251) H35B(-0.0038)
 H35C(0.0287) H114(0.3706) H116(0.3945) H115(0.4225) H85A(0.3843) H85B(0.3405)
 H85C(0.3831) H10A(-0.037) H10B(-0.0095) H10C(-0.046) H99A(0.1616) H99B(0.1005)
 H99C(0.1377) HA(0.2471) HB(0.2861) HC(0.2435) H1A(0.3883) H1B(0.3765)
 H1C(0.3394) H2A(0.0392) H2B(0.0746) H2C(0.1) H3A(0.0348) H3B(0.0367)
 H3C(0.0298) H4A(0.2485) H4B(0.2285) H4C(0.248) H5A(0.1252) H5B(0.1797)
 H5C(0.1245) H6A(0.1181) H6B(0.1759) H6C(0.1204) H7A(0.1312) H7B(0.0926)
 H7C(0.1485) H8A(0.0004) H8B(-0.0089) H8C(0.0515) H5AA(0.1368) H5AB(0.0712)
 H5AC(0.0932) H6AA(0.2019) H6AB(0.1615) H6AC(0.184) H3AA(0.0634) H3AB(0.0361)
 H3AC(0.0701) H7AA(0.2154) H7AB(0.1886) H7AC(0.1497) H4AA(0.254) H4AB(0.2136)
 H4AC(0.2236) H99D(0.1087) H99E(0.0818) H99F(0.1207) H8AA(-0.0318) H8AB(0.0023)
 H8AC(-0.0363) H2AA(0.1164) H2AB(0.0975) H2AC(0.0654) H12J(0.0608) H12K(0.0093)
 H12L(-0.0017) H1AA(0.3774) H1AB(0.3668) H1AC(0.3222) H85D(0.3705) H85E(0.3097)
 H85F(0.3541) HAA(0.2489) HAB(0.2909) HAC(0.2464)
 Fixed Z: H58(0.7174) H59(0.7096) H62(0.7052) H61(0.6972) H45(0.6246)
 H70(0.6467) H47(0.6639) H11A(0.9572) H11B(0.9178) H11C(0.9781) H46(0.5954)
 H40A(0.5156) H40B(0.4718) H40C(0.5292) H88(0.8967) H74(0.8272) H60(0.6996)
 H26A(0.9321) H26B(0.936) H26C(0.8962) H64(0.7097) H49(0.7891) H29A(0.801)
 H29B(0.84) H29C(0.7753) H43A(0.5717) H43B(0.5146) H43C(0.5854) H92(0.9745)
 H14A(0.912) H14B(0.9531) H14C(0.9748) H78A(0.8247) H78B(0.8093) H78C(0.7838)
 H72(0.729) H68(0.8886) H73(0.825) H53A(0.5674) H53B(0.5592) H53C(0.5218)
 H89(0.9905) H13A(0.849) H13B(0.9113) H13C(0.851) H81A(0.6963) H81B(0.6428)
 H81C(0.6704) H12A(0.906) H12B(0.9379) H12C(0.8655) H48(0.7632) H28A(0.8322)
 H28B(0.8966) H28C(0.8925) H42A(0.5371) H42B(0.564) H42C(0.4933) H71(0.6395)
 H65(0.737) H113(0.5886) H90(1.079) H67(0.9203) H66(0.8434) H91(1.07)
 H18A(0.9578) H18B(0.9539) H18C(1.0139) H117(0.6515) H21A(0.9481) H21B(1.0034)
 H21C(0.9365) H56A(0.6048) H56B(0.6426) H56C(0.5682) H55A(0.6273) H55B(0.5822)
 H55C(0.6565) H20A(0.9305) H20B(0.997) H20C(0.9369) H80A(0.7398) H80B(0.6972)
 H80C(0.6696) H12D(0.9887) H12E(1.0024) H12F(1.0221) H33A(0.5444) H33B(0.5073)
 H33C(0.5381) H36A(0.6499) H36B(0.5752) H36C(0.6119) H12G(0.8861) H12H(0.9586)
 H12I(0.939) H35A(0.6433) H35B(0.5994) H35C(0.5686) H114(0.5174) H116(0.5798)
 H115(0.5149) H85A(0.8785) H85B(0.935) H85C(0.9163) H10A(0.8122) H10B(0.875)
 H10C(0.8298) H99A(0.7432) H99B(0.7134) H99C(0.6894) HA(0.8275) HB(0.8801)
 HC(0.8987) H1A(0.7969) H1B(0.8208) H1C(0.7649) H2A(0.8195) H2B(0.8657)
 H2C(0.7986) H3A(0.5846) H3B(0.5098) H3C(0.5414) H4A(0.6863) H4B(0.6316)
 H4C(0.615) H5A(0.4542) H5B(0.4922) H5C(0.4883) H6A(0.5947) H6B(0.5576)
 H6C(0.5202) H7A(0.5775) H7B(0.6025) H7C(0.5624) H8A(0.7065) H8B(0.7222)
 H8C(0.698) H5AA(0.5019) H5AB(0.5211) H5AC(0.4596) H6AA(0.5138) H6AB(0.4612)
 H6AC(0.5175) H3AA(0.5032) H3AB(0.5549) H3AC(0.5761) H7AA(0.5767) H7AB(0.569)
 H7AC(0.5596) H4AA(0.6779) H4AB(0.7335) H4AC(0.6733) H99D(0.7165) H99E(0.6492)
 H99F(0.6586) H8AA(0.7535) H8AB(0.7076) H8AC(0.7624) H2AA(0.799) H2AB(0.7276)
 H2AC(0.7705) H12J(0.8863) H12K(0.8635) H12L(0.8814) H1AA(0.787) H1AB(0.8368)
 H1AC(0.7814) H85D(0.9045) H85E(0.937) H85F(0.9411) HAA(0.8576) HAB(0.9164)
 HAC(0.9123)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.2606(3) 0.1471(3) 0.7284(3) 0.01591(11) Uani 0.6667 1 d . . P A 1
Ru2 Ru 0.1703(2) 0.04015(16) 0.7425(2) 0.0227(3) Uani 0.6667 1 d . . P A 1
Ru3 Ru 0.32493(19) 0.01627(19) 0.77109(19) 0.0273(3) Uani 0.6667 1 d . . P A 1
Ru4 Ru 0.7637(3) 0.0948(2) 0.7339(3) 0.0193(2) Uani 0.6667 1 d . . P B 1
Ru5 Ru 0.7332(3) 0.2328(2) 0.6948(2) 0.0256(3) Uani 0.6667 1 d . . P B 1
Ru6 Ru 0.7383(2) 0.1849(2) 0.8355(3) 0.0266(3) Uani 0.6667 1 d . . P B 1
O7 O 0.25161(11) 0.06836(11) 0.74663(12) 0.0226(5) Uani 1 1 d . . . . .
O12 O 0.35078(13) 0.15685(12) 0.80002(13) 0.0321(6) Uani 1 1 d . . . . .
O19 O 0.30519(13) -0.02534(12) 0.84106(13) 0.0320(6) Uani 1 1 d . . . . .
O22 O 0.74615(11) 0.17050(11) 0.75455(12) 0.0227(5) Uani 1 1 d . . . . .
O27 O 0.22289(13) 0.17702(12) 0.79247(13) 0.0314(6) Uani 1 1 d . . . . .
O34 O 0.29894(13) 0.12766(12) 0.66087(13) 0.0315(6) Uani 1 1 d . . . . .
O8 O 0.38325(12) 0.06948(12) 0.84292(13) 0.0309(6) Uani 1 1 d . . . . .
O15 O 0.20830(13) 0.00671(12) 0.83434(13) 0.0307(6) Uani 1 1 d . . . . .
O30 O 0.35946(14) 0.04971(13) 0.70427(14) 0.0365(7) Uani 1 1 d . . . . .
O41 O 0.12233(13) 0.06959(13) 0.65065(13) 0.0329(6) Uani 1 1 d . . . . .
N44 N 0.77973(15) 0.00673(14) 0.71018(16) 0.0289(7) Uani 1 1 d . . . . .
O54 O 0.17580(13) -0.03760(12) 0.69720(14) 0.0338(7) Uani 1 1 d . . . . .
N57 N 0.27367(15) 0.23675(13) 0.71229(15) 0.0245(7) Uani 1 1 d . . . . .
O37 O 0.17262(13) 0.15387(12) 0.65275(13) 0.0338(7) Uani 1 1 d . . . . .
O50 O 0.27674(13) -0.04203(12) 0.69954(14) 0.0341(7) Uani 1 1 d . . . . .
O23 O 0.14661(13) 0.11013(12) 0.78367(15) 0.0339(7) Uani 1 1 d . . . . .
N63 N 0.40631(16) -0.04355(14) 0.79655(17) 0.0308(7) Uani 1 1 d . . . . .
N69 N 0.07870(16) 0.00559(15) 0.73765(17) 0.0311(8) Uani 1 1 d . . . . .
O79 O 0.6476(16) 0.259(2) 0.6995(12) 0.042(6) Uani 0.53(9) 1 d . . P B 2
O75 O 0.6624(12) 0.2437(16) 0.8025(7) 0.030(4) Uani 0.53(9) 1 d . . P B 2
O82 O 0.8055(4) 0.2815(4) 0.7563(4) 0.0332(14) Uani 0.561(10) 1 d . . P B 1
C9 C 0.38699(17) 0.12354(17) 0.84257(18) 0.0244(8) Uani 1 1 d . . . . .
N87 N 0.73248(16) 0.20426(15) 0.92563(16) 0.0308(7) Uani 1 1 d . . . . .
C16 C 0.26342(19) -0.01473(16) 0.86410(19) 0.0281(8) Uani 1 1 d . . . . .
C76 C 0.63028(19) 0.25980(18) 0.74620(19) 0.0295(9) Uani 1 1 d . . . . .
O97 O 0.8023(5) 0.2041(4) 0.6610(5) 0.033(2) Uani 0.533(7) 1 d . . P B 1
O100 O 0.6846(3) 0.1138(3) 0.8317(4) 0.0369(13) Uani 0.640(5) 1 d . . P B 1
C94 C 0.843(3) 0.165(3) 0.677(3) 0.0282(10) Uani 0.533(7) 1 d . . P B 1
C83 C 0.8224(2) 0.28300(19) 0.8189(2) 0.0359(10) Uani 1 1 d . . . . .
C107 C 0.6637(2) 0.1344(2) 0.60854(19) 0.0351(9) Uani 1 1 d . . . . .
N112 N 0.7197(2) 0.30086(17) 0.62700(18) 0.0424(9) Uani 1 1 d . . . . .
C10 C 0.43822(18) 0.15387(18) 0.89984(19) 0.0299(9) Uani 1 1 d . . . . .
O122 O 0.8267(11) 0.1468(11) 0.8876(4) 0.037(4) Uani 0.64(6) 1 d . . P B 1
C51 C 0.2178(2) -0.05525(17) 0.67691(19) 0.0296(9) Uani 1 1 d . . . . .
O93 O 0.8413(5) 0.1206(4) 0.7122(4) 0.031(2) Uani 0.533(7) 1 d . . P B 1
O118 O 0.8287(12) 0.0741(7) 0.8217(5) 0.037(3) Uani 0.64(6) 1 d . . P B 1
C58 C 0.33131(19) 0.25545(18) 0.71337(19) 0.0295(9) Uani 1 1 d . . . . .
H58 H 0.3636 0.2286 0.7174 0.035 Uiso 1 1 calc R . . . .
C59 C 0.3437(2) 0.31377(19) 0.7087(2) 0.0357(10) Uani 1 1 d . . . . .
H59 H 0.3838 0.3256 0.7096 0.043 Uiso 1 1 calc R . . . .
C31 C 0.33683(17) 0.08710(17) 0.66147(18) 0.0255(8) Uani 1 1 d . . . . .
C32 C 0.3572(2) 0.0843(2) 0.60366(19) 0.0336(9) Uani 1 1 d . . . . .
O106 O 0.6628(3) 0.1886(3) 0.6223(3) 0.0387(12) Uani 0.633(6) 1 d . . P B 1
C62 C 0.2279(2) 0.27660(18) 0.7062(2) 0.0319(9) Uani 1 1 d . . . . .
H62 H 0.1879 0.2642 0.7052 0.038 Uiso 1 1 calc R . . . .
C101 C 0.66549(18) 0.07459(18) 0.79402(19) 0.0290(9) Uani 1 1 d . . . . .
C119 C 0.85046(18) 0.10112(18) 0.87380(19) 0.0313(9) Uani 1 1 d . . . . .
C61 C 0.2373(2) 0.33482(19) 0.7014(2) 0.0369(10) Uani 1 1 d . . . . .
H61 H 0.2043 0.3610 0.6972 0.044 Uiso 1 1 calc R . . . .
O110 O 0.7030(3) 0.0988(3) 0.6379(3) 0.0380(11) Uani 0.633(6) 1 d . . P B 1
C77 C 0.5623(2) 0.2845(2) 0.7319(2) 0.0379(10) Uani 1 1 d . . . . .
C120 C 0.91113(19) 0.0765(2) 0.9258(2) 0.0381(10) Uani 1 1 d . . . . .
C24 C 0.17587(17) 0.15655(16) 0.80480(18) 0.0250(8) Uani 1 1 d . . . . .
C39 C 0.08222(19) 0.1304(2) 0.55876(19) 0.0344(10) Uani 1 1 d . . . . .
O104 O 0.6883(3) 0.0605(2) 0.7507(3) 0.0373(12) Uani 0.640(5) 1 d . . P B 1
C45 C 0.78209(19) -0.00645(19) 0.6529(2) 0.0343(9) Uani 1 1 d . . . . .
H45 H 0.7805 0.0233 0.6246 0.041 Uiso 1 1 calc R . . . .
C25 C 0.15381(19) 0.19329(18) 0.8492(2) 0.0304(9) Uani 1 1 d . . . . .
C17 C 0.2822(2) -0.02621(19) 0.9359(2) 0.0348(10) Uani 1 1 d . . . . .
C70 C 0.0351(2) -0.01480(19) 0.6830(2) 0.0403(11) Uani 1 1 d . . . . .
H70 H 0.0454 -0.0154 0.6467 0.048 Uiso 1 1 calc R . . . .
C38 C 0.12949(17) 0.11674(17) 0.62691(19) 0.0270(8) Uani 1 1 d . . . . .
C47 C 0.7887(2) -0.1077(2) 0.6756(3) 0.0434(12) Uani 1 1 d . . . . .
H47 H 0.7914 -0.1459 0.6639 0.052 Uiso 1 1 calc R . . . .
C11 C 0.4877(2) 0.1107(2) 0.9422(2) 0.0449(12) Uani 1 1 d . . . . .
H11A H 0.4659 0.0818 0.9572 0.067 Uiso 1 1 calc R . . . .
H11B H 0.5096 0.0925 0.9178 0.067 Uiso 1 1 calc R . . . .
H11C H 0.5186 0.1306 0.9781 0.067 Uiso 1 1 calc R . . . .
C46 C 0.7869(2) -0.0627(2) 0.6351(2) 0.0408(11) Uani 1 1 d . . . . .
H46 H 0.7888 -0.0704 0.5954 0.049 Uiso 1 1 calc R . . . .
C52 C 0.1936(2) -0.09395(19) 0.6170(2) 0.0366(10) Uani 1 1 d . . . . .
C102 C 0.6089(2) 0.0371(2) 0.7930(2) 0.0365(10) Uani 1 1 d . . . . .
O86 O 0.7908(4) 0.2645(3) 0.8476(3) 0.0328(11) Uani 0.561(10) 1 d . . P B 1
C40 C 0.1201(2) 0.1266(2) 0.5148(2) 0.0469(12) Uani 1 1 d . . . . .
H40A H 0.1362 0.0879 0.5156 0.070 Uiso 1 1 calc R . . . .
H40B H 0.0921 0.1363 0.4718 0.070 Uiso 1 1 calc R . . . .
H40C H 0.1558 0.1532 0.5292 0.070 Uiso 1 1 calc R . . . .
C88 C 0.6749(2) 0.20561(19) 0.9317(2) 0.0345(9) Uani 1 1 d . . . . .
H88 H 0.6379 0.1957 0.8967 0.041 Uiso 1 1 calc R . . . .
C74 C 0.0630(2) 0.00590(19) 0.7889(2) 0.0383(10) Uani 1 1 d . . . . .
H74 H 0.0931 0.0201 0.8272 0.046 Uiso 1 1 calc R . . . .
C60 C 0.2961(2) 0.35405(19) 0.7027(2) 0.0388(10) Uani 1 1 d . . . . .
H60 H 0.3037 0.3933 0.6996 0.047 Uiso 1 1 calc R . . . .
C26 C 0.2133(2) 0.2096(2) 0.9090(2) 0.0438(11) Uani 1 1 d . . . . .
H26A H 0.2326 0.1752 0.9321 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.2001 0.2345 0.9360 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.2442 0.2295 0.8962 0.066 Uiso 1 1 calc GR . . . .
C95 C 0.8985(2) 0.1665(2) 0.6542(2) 0.0428(11) Uani 1 1 d . . . . .
C64 C 0.4162(2) -0.0766(2) 0.7526(2) 0.0407(11) Uani 1 1 d . . . . .
H64 H 0.3896 -0.0717 0.7097 0.049 Uiso 1 1 calc R . . . .
C49 C 0.7820(2) -0.03732(19) 0.7495(2) 0.0366(10) Uani 1 1 d . . . . .
H49 H 0.7803 -0.0289 0.7891 0.044 Uiso 1 1 calc R . . . .
C29 C 0.1218(2) 0.2479(2) 0.8130(2) 0.0458(12) Uani 1 1 d . . . . .
H29A H 0.1525 0.2691 0.8010 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.1074 0.2716 0.8400 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.0854 0.2374 0.7753 0.069 Uiso 1 1 calc GR . . . .
C43 C 0.0566(2) 0.1918(2) 0.5575(2) 0.0463(12) Uani 1 1 d . . . . .
H43A H 0.0922 0.2185 0.5717 0.070 Uiso 1 1 calc R . . . .
H43B H 0.0283 0.2015 0.5146 0.070 Uiso 1 1 calc R . . . .
H43C H 0.0331 0.1941 0.5854 0.070 Uiso 1 1 calc R . . . .
C92 C 0.7853(2) 0.2170(2) 0.9774(2) 0.0425(11) Uani 1 1 d . . . . .
H92 H 0.8257 0.2153 0.9745 0.051 Uiso 1 1 calc R . . . .
C14 C 0.4027(2) 0.1822(2) 0.9386(2) 0.0470(12) Uani 1 1 d . . . . .
H14A H 0.3716 0.2094 0.9120 0.070 Uiso 1 1 calc R . . . .
H14B H 0.3809 0.1530 0.9531 0.070 Uiso 1 1 calc R . . . .
H14C H 0.4333 0.2020 0.9748 0.070 Uiso 1 1 calc R . . . .
C78 C 0.5567(2) 0.3079(2) 0.7932(2) 0.0448(11) Uani 1 1 d . . . . .
H78A H 0.5671 0.2778 0.8247 0.067 Uiso 1 1 calc R . . . .
H78B H 0.5862 0.3396 0.8093 0.067 Uiso 1 1 calc R . . . .
H78C H 0.5132 0.3210 0.7838 0.067 Uiso 1 1 calc R . . . .
C72 C -0.0408(2) -0.0344(2) 0.7312(3) 0.0532(14) Uani 1 1 d . . . . .
H72 H -0.0810 -0.0474 0.7290 0.064 Uiso 1 1 calc R . . . .
C68 C 0.4451(2) -0.0509(2) 0.8578(2) 0.0384(10) Uani 1 1 d . . . . .
H68 H 0.4384 -0.0280 0.8886 0.046 Uiso 1 1 calc R . . . .
C73 C 0.0042(2) -0.0139(2) 0.7880(3) 0.0494(13) Uani 1 1 d . . . . .
H73 H -0.0049 -0.0133 0.8250 0.059 Uiso 1 1 calc R . . . .
C84 C 0.8865(2) 0.3153(2) 0.8531(2) 0.0492(13) Uani 1 1 d . . . . .
C53 C 0.1602(3) -0.0526(2) 0.5612(2) 0.0543(14) Uani 1 1 d . . . . .
H53A H 0.1248 -0.0336 0.5674 0.081 Uiso 1 1 calc R . . . .
H53B H 0.1908 -0.0241 0.5592 0.081 Uiso 1 1 calc R . . . .
H53C H 0.1442 -0.0741 0.5218 0.081 Uiso 1 1 calc R . . . .
C89 C 0.6689(2) 0.2212(2) 0.9881(2) 0.0452(12) Uani 1 1 d . . . . .
H89 H 0.6282 0.2224 0.9905 0.054 Uiso 1 1 calc R . . . .
C13 C 0.4723(2) 0.2002(2) 0.8755(2) 0.0485(13) Uani 1 1 d . . . . .
H13A H 0.4408 0.2272 0.8490 0.073 Uiso 1 1 calc R . . . .
H13B H 0.5032 0.2203 0.9113 0.073 Uiso 1 1 calc R . . . .
H13C H 0.4942 0.1822 0.8510 0.073 Uiso 1 1 calc R . . . .
C81 C 0.5459(2) 0.3315(2) 0.6806(3) 0.0564(15) Uani 1 1 d . . . . .
H81A H 0.5751 0.3635 0.6963 0.085 Uiso 1 1 calc R . . . .
H81B H 0.5501 0.3161 0.6428 0.085 Uiso 1 1 calc R . . . .
H81C H 0.5023 0.3444 0.6704 0.085 Uiso 1 1 calc R . . . .
C121 C 0.9685(2) 0.0912(2) 0.9071(3) 0.0523(13) Uani 1 1 d . . . . .
H12A H 0.9730 0.1324 0.9060 0.078 Uiso 1 1 calc R . . . .
H12B H 1.0073 0.0749 0.9379 0.078 Uiso 1 1 calc R . . . .
H12C H 0.9611 0.0754 0.8655 0.078 Uiso 1 1 calc R . . . .
C48 C 0.7865(2) -0.09419(19) 0.7342(3) 0.0433(11) Uani 1 1 d . . . . .
H48 H 0.7881 -0.1234 0.7632 0.052 Uiso 1 1 calc R . . . .
C28 C 0.1055(2) 0.1597(2) 0.8695(3) 0.0499(13) Uani 1 1 d . . . . .
H28A H 0.0688 0.1488 0.8322 0.075 Uiso 1 1 calc GR . . . .
H28B H 0.0915 0.1836 0.8966 0.075 Uiso 1 1 calc GR . . . .
H28C H 0.1260 0.1255 0.8925 0.075 Uiso 1 1 calc GR . . . .
C42 C 0.0259(2) 0.0874(2) 0.5362(2) 0.0522(13) Uani 1 1 d . . . . .
H42A H 0.0424 0.0489 0.5371 0.078 Uiso 1 1 calc R . . . .
H42B H 0.0023 0.0895 0.5640 0.078 Uiso 1 1 calc R . . . .
H42C H -0.0025 0.0968 0.4933 0.078 Uiso 1 1 calc R . . . .
C71 C -0.0251(2) -0.0352(2) 0.6782(3) 0.0541(14) Uani 1 1 d . . . . .
H71 H -0.0544 -0.0492 0.6395 0.065 Uiso 1 1 calc R . . . .
C65 C 0.4646(2) -0.1178(2) 0.7686(3) 0.0525(14) Uani 1 1 d . . . . .
H65 H 0.4703 -0.1403 0.7370 0.063 Uiso 1 1 calc R . . . .
C113 C 0.6607(3) 0.3156(2) 0.5875(2) 0.0536(14) Uani 1 1 d . . . . .
H113 H 0.6255 0.2946 0.5886 0.064 Uiso 1 1 calc R . . . .
C90 C 0.7229(3) 0.2350(2) 1.0406(2) 0.0513(13) Uani 1 1 d . . . . .
H90 H 0.7197 0.2457 1.0790 0.062 Uiso 1 1 calc R . . . .
C67 C 0.4944(2) -0.0910(2) 0.8772(3) 0.0513(13) Uani 1 1 d . . . . .
H67 H 0.5207 -0.0949 0.9203 0.062 Uiso 1 1 calc R . . . .
C66 C 0.5042(2) -0.1252(2) 0.8316(3) 0.0567(15) Uani 1 1 d . . . . .
H66 H 0.5371 -0.1527 0.8434 0.068 Uiso 1 1 calc R . . . .
C91 C 0.7815(3) 0.2327(3) 1.0350(2) 0.0553(14) Uani 1 1 d . . . . .
H91 H 0.8190 0.2416 1.0700 0.066 Uiso 1 1 calc R . . . .
C18 C 0.3131(3) 0.0301(2) 0.9684(2) 0.0604(15) Uani 1 1 d . . . . .
H18A H 0.3499 0.0388 0.9578 0.091 Uiso 1 1 calc R . . . .
H18B H 0.2821 0.0609 0.9539 0.091 Uiso 1 1 calc R . . . .
H18C H 0.3268 0.0260 1.0139 0.091 Uiso 1 1 calc R . . . .
C117 C 0.7693(3) 0.3305(2) 0.6240(3) 0.0537(13) Uani 1 1 d . . . . .
H117 H 0.8110 0.3206 0.6515 0.064 Uiso 1 1 calc R . . . .
C21 C 0.3320(3) -0.0749(3) 0.9580(2) 0.0622(16) Uani 1 1 d . . . . .
H21A H 0.3690 -0.0651 0.9481 0.093 Uiso 1 1 calc R . . . .
H21B H 0.3453 -0.0801 1.0034 0.093 Uiso 1 1 calc R . . . .
H21C H 0.3131 -0.1101 0.9365 0.093 Uiso 1 1 calc R . . . .
C56 C 0.2495(3) -0.1239(3) 0.6073(3) 0.073(2) Uani 1 1 d . . . . .
H56A H 0.2799 -0.0955 0.6048 0.109 Uiso 1 1 calc R . . . .
H56B H 0.2707 -0.1495 0.6426 0.109 Uiso 1 1 calc R . . . .
H56C H 0.2335 -0.1458 0.5682 0.109 Uiso 1 1 calc R . . . .
C55 C 0.1447(3) -0.1379(2) 0.6211(3) 0.0645(16) Uani 1 1 d . . . . .
H55A H 0.1097 -0.1181 0.6273 0.097 Uiso 1 1 calc R . . . .
H55B H 0.1282 -0.1598 0.5822 0.097 Uiso 1 1 calc R . . . .
H55C H 0.1654 -0.1635 0.6565 0.097 Uiso 1 1 calc R . . . .
C108 C 0.6088(3) 0.1164(3) 0.5470(3) 0.0655(15) Uani 1 1 d . . . . .
C20 C 0.2236(3) -0.0416(3) 0.9515(3) 0.0657(17) Uani 1 1 d . . . . .
H20A H 0.2051 -0.0772 0.9305 0.099 Uiso 1 1 calc R . . . .
H20B H 0.2367 -0.0462 0.9970 0.099 Uiso 1 1 calc R . . . .
H20C H 0.1921 -0.0112 0.9369 0.099 Uiso 1 1 calc R . . . .
C80 C 0.5161(2) 0.2333(3) 0.7073(3) 0.0676(18) Uani 1 1 d . . . . .
H80A H 0.5266 0.2040 0.7398 0.101 Uiso 1 1 calc R . . . .
H80B H 0.4724 0.2461 0.6972 0.101 Uiso 1 1 calc R . . . .
H80C H 0.5202 0.2177 0.6696 0.101 Uiso 1 1 calc R . . . .
C124 C 0.9225(3) 0.1028(3) 0.9907(2) 0.075(2) Uani 1 1 d . . . . .
H12D H 0.9270 0.1439 0.9887 0.113 Uiso 1 1 calc R . . . .
H12E H 0.8864 0.0941 1.0024 0.113 Uiso 1 1 calc R . . . .
H12F H 0.9613 0.0868 1.0221 0.113 Uiso 1 1 calc R . . . .
C33 C 0.2994(3) 0.0916(3) 0.5429(2) 0.074(2) Uani 1 1 d . . . . .
H33A H 0.2780 0.1272 0.5444 0.111 Uiso 1 1 calc R . . . .
H33B H 0.3129 0.0923 0.5073 0.111 Uiso 1 1 calc R . . . .
H33C H 0.2701 0.0598 0.5381 0.111 Uiso 1 1 calc R . . . .
C36 C 0.4049(3) 0.1338(3) 0.6109(3) 0.0660(16) Uani 1 1 d . . . . .
H36A H 0.4420 0.1290 0.6499 0.099 Uiso 1 1 calc R . . . .
H36B H 0.4185 0.1336 0.5752 0.099 Uiso 1 1 calc R . . . .
H36C H 0.3843 0.1701 0.6119 0.099 Uiso 1 1 calc R . . . .
C123 C 0.9038(3) 0.0115(3) 0.9275(3) 0.079(2) Uani 1 1 d . . . . .
H12G H 0.8967 -0.0043 0.8861 0.118 Uiso 1 1 calc R . . . .
H12H H 0.9425 -0.0048 0.9586 0.118 Uiso 1 1 calc R . . . .
H12I H 0.8676 0.0024 0.9390 0.118 Uiso 1 1 calc R . . . .
C35 C 0.3929(4) 0.0285(3) 0.6037(3) 0.083(2) Uani 1 1 d . . . . .
H35A H 0.4297 0.0251 0.6433 0.124 Uiso 1 1 calc R . . . .
H35B H 0.3644 -0.0038 0.5994 0.124 Uiso 1 1 calc R . . . .
H35C H 0.4072 0.0287 0.5686 0.124 Uiso 1 1 calc R . . . .
C114 C 0.6493(4) 0.3610(3) 0.5444(3) 0.074(2) Uani 1 1 d . . . . .
H114 H 0.6074 0.3706 0.5174 0.089 Uiso 1 1 calc R . . . .
C116 C 0.7613(4) 0.3753(3) 0.5816(3) 0.078(2) Uani 1 1 d . . . . .
H116 H 0.7972 0.3945 0.5798 0.093 Uiso 1 1 calc R . . . .
C115 C 0.7010(5) 0.3913(3) 0.5426(3) 0.090(3) Uani 1 1 d . . . . .
H115 H 0.6949 0.4225 0.5149 0.108 Uiso 1 1 calc R . . . .
C85 C 0.8799(15) 0.3599(7) 0.9001(9) 0.073(5) Uani 0.561(10) 1 d . . P B 1
H85A H 0.8433 0.3843 0.8785 0.110 Uiso 0.561(10) 1 calc R . P B 1
H85B H 0.8738 0.3405 0.9350 0.110 Uiso 0.561(10) 1 calc R . P B 1
H85C H 0.9184 0.3831 0.9163 0.110 Uiso 0.561(10) 1 calc R . P B 1
C103 C 0.6402(4) -0.0193(4) 0.8312(4) 0.0551(17) Uani 0.640(5) 1 d . . P B 1
H10A H 0.6676 -0.0370 0.8122 0.083 Uiso 0.640(5) 1 calc R . P B 1
H10B H 0.6655 -0.0095 0.8750 0.083 Uiso 0.640(5) 1 calc R . P B 1
H10C H 0.6067 -0.0460 0.8298 0.083 Uiso 0.640(5) 1 calc R . P B 1
C99 C 0.9576(5) 0.1391(6) 0.7047(6) 0.067(2) Uani 0.533(7) 1 d . . P B 1
H99A H 0.9707 0.1616 0.7432 0.101 Uiso 0.533(7) 1 calc R . P B 1
H99B H 0.9473 0.1005 0.7134 0.101 Uiso 0.533(7) 1 calc R . P B 1
H99C H 0.9923 0.1377 0.6894 0.101 Uiso 0.533(7) 1 calc R . P B 1
C C 0.9364(19) 0.2688(17) 0.8660(19) 0.100(9) Uani 0.561(10) 1 d . . P B 1
HA H 0.9287 0.2471 0.8275 0.149 Uiso 0.561(10) 1 calc R . P B 1
HB H 0.9787 0.2861 0.8801 0.149 Uiso 0.561(10) 1 calc R . P B 1
HC H 0.9340 0.2435 0.8987 0.149 Uiso 0.561(10) 1 calc R . P B 1
C1 C 0.8918(10) 0.359(2) 0.8044(17) 0.104(8) Uani 0.561(10) 1 d . . P B 1
H1A H 0.8593 0.3883 0.7969 0.157 Uiso 0.561(10) 1 calc R . P B 1
H1B H 0.9340 0.3765 0.8208 0.157 Uiso 0.561(10) 1 calc R . P B 1
H1C H 0.8856 0.3394 0.7649 0.157 Uiso 0.561(10) 1 calc R . P B 1
C2 C 0.5660(4) 0.0653(4) 0.8218(5) 0.0596(18) Uani 0.640(5) 1 d . . P B 1
H2A H 0.5316 0.0392 0.8195 0.089 Uiso 0.640(5) 1 calc R . P B 1
H2B H 0.5908 0.0746 0.8657 0.089 Uiso 0.640(5) 1 calc R . P B 1
H2C H 0.5480 0.1000 0.7986 0.089 Uiso 0.640(5) 1 calc R . P B 1
C3 C 0.6008(6) 0.0475(5) 0.5455(6) 0.091(3) Uani 0.633(6) 1 d D . P B 1
H3A H 0.5972 0.0348 0.5846 0.136 Uiso 0.633(6) 1 calc R . P B 1
H3B H 0.5625 0.0367 0.5098 0.136 Uiso 0.633(6) 1 calc R . P B 1
H3C H 0.6379 0.0298 0.5414 0.136 Uiso 0.633(6) 1 calc R . P B 1
C4 C 0.9170(6) 0.2286(5) 0.6460(7) 0.0684(19) Uani 0.533(7) 1 d . . P B 1
H4A H 0.9299 0.2485 0.6863 0.103 Uiso 0.533(7) 1 calc R . P B 1
H4B H 0.9524 0.2285 0.6316 0.103 Uiso 0.533(7) 1 calc R . P B 1
H4C H 0.8806 0.2480 0.6150 0.103 Uiso 0.533(7) 1 calc R . P B 1
C5 C 0.6143(6) 0.1382(6) 0.4910(4) 0.088(2) Uani 0.633(6) 1 d . . P B 1
H5A H 0.5782 0.1252 0.4542 0.132 Uiso 0.633(6) 1 calc R . P B 1
H5B H 0.6146 0.1797 0.4922 0.132 Uiso 0.633(6) 1 calc R . P B 1
H5C H 0.6538 0.1245 0.4883 0.132 Uiso 0.633(6) 1 calc R . P B 1
C6 C 0.5446(5) 0.1345(5) 0.5557(5) 0.091(2) Uani 0.633(6) 1 d D . P B 1
H6A H 0.5443 0.1181 0.5947 0.136 Uiso 0.633(6) 1 calc R . P B 1
H6B H 0.5424 0.1759 0.5576 0.136 Uiso 0.633(6) 1 calc R . P B 1
H6C H 0.5080 0.1204 0.5202 0.136 Uiso 0.633(6) 1 calc R . P B 1
C7 C 0.8775(5) 0.1315(6) 0.5937(6) 0.0699(19) Uani 0.533(7) 1 d . . P B 1
H7A H 0.9116 0.1312 0.5775 0.105 Uiso 0.533(7) 1 calc R . P B 1
H7B H 0.8683 0.0926 0.6025 0.105 Uiso 0.533(7) 1 calc R . P B 1
H7C H 0.8394 0.1485 0.5624 0.105 Uiso 0.533(7) 1 calc R . P B 1
C8 C 0.5709(4) 0.0183(4) 0.7234(4) 0.056(2) Uani 0.640(5) 1 d . . P B 1
H8A H 0.5998 0.0004 0.7065 0.084 Uiso 0.640(5) 1 calc R . P B 1
H8B H 0.5378 -0.0089 0.7222 0.084 Uiso 0.640(5) 1 calc R . P B 1
H8C H 0.5512 0.0515 0.6980 0.084 Uiso 0.640(5) 1 calc R . P B 1
O1 O 0.6830(5) 0.0914(4) 0.6525(4) 0.0317(14) Uani 0.367(6) 1 d . . P B 2
O2 O 0.6853(5) 0.1822(5) 0.6149(5) 0.0369(13) Uani 0.367(6) 1 d . . P B 2
C5A C 0.6543(8) 0.1029(9) 0.5025(8) 0.089(3) Uani 0.367(6) 1 d D . P B 2
H5AA H 0.6791 0.1368 0.5019 0.134 Uiso 0.367(6) 1 calc R . P B 2
H5AB H 0.6831 0.0712 0.5211 0.134 Uiso 0.367(6) 1 calc R . P B 2
H5AC H 0.6264 0.0932 0.4596 0.134 Uiso 0.367(6) 1 calc R . P B 2
C6A C 0.5754(9) 0.1714(9) 0.5058(9) 0.094(3) Uani 0.367(6) 1 d D . P B 2
H6AA H 0.6066 0.2019 0.5138 0.141 Uiso 0.367(6) 1 calc R . P B 2
H6AB H 0.5589 0.1615 0.4612 0.141 Uiso 0.367(6) 1 calc R . P B 2
H6AC H 0.5404 0.1840 0.5175 0.141 Uiso 0.367(6) 1 calc R . P B 2
C3A C 0.5769(9) 0.0683(11) 0.5452(10) 0.090(3) Uani 0.367(6) 1 d D . P B 2
H3AA H 0.5440 0.0634 0.5032 0.135 Uiso 0.367(6) 1 calc R . P B 2
H3AB H 0.6062 0.0361 0.5549 0.135 Uiso 0.367(6) 1 calc R . P B 2
H3AC H 0.5570 0.0701 0.5761 0.135 Uiso 0.367(6) 1 calc R . P B 2
O97A O 0.8199(6) 0.2143(5) 0.6843(6) 0.038(3) Uani 0.467(7) 1 d . . P B 2
O93A O 0.8236(6) 0.1174(5) 0.6872(5) 0.032(2) Uani 0.467(7) 1 d . . P B 2
C94A C 0.842(3) 0.164(3) 0.679(3) 0.0282(10) Uani 0.467(7) 1 d . . P B 2
C7A C 0.8706(6) 0.1814(7) 0.5834(6) 0.0680(19) Uani 0.467(7) 1 d . . P B 2
H7AA H 0.8441 0.2154 0.5767 0.102 Uiso 0.467(7) 1 calc R . P B 2
H7AB H 0.9052 0.1886 0.5690 0.102 Uiso 0.467(7) 1 calc R . P B 2
H7AC H 0.8448 0.1497 0.5596 0.102 Uiso 0.467(7) 1 calc R . P B 2
C4A C 0.9412(7) 0.2195(6) 0.6880(8) 0.069(2) Uani 0.467(7) 1 d . . P B 2
H4AA H 0.9152 0.2540 0.6779 0.104 Uiso 0.467(7) 1 calc R . P B 2
H4AB H 0.9584 0.2136 0.7335 0.104 Uiso 0.467(7) 1 calc R . P B 2
H4AC H 0.9761 0.2236 0.6733 0.104 Uiso 0.467(7) 1 calc R . P B 2
C99A C 0.9403(7) 0.1149(7) 0.6711(8) 0.068(2) Uani 0.467(7) 1 d . . P B 2
H99D H 0.9557 0.1087 0.7165 0.103 Uiso 0.467(7) 1 calc R . P B 2
H99E H 0.9160 0.0818 0.6492 0.103 Uiso 0.467(7) 1 calc R . P B 2
H99F H 0.9765 0.1207 0.6586 0.103 Uiso 0.467(7) 1 calc R . P B 2
C8A C 0.5941(8) -0.0111(7) 0.7507(8) 0.057(2) Uani 0.360(5) 1 d . . P B 2
H8AA H 0.5580 -0.0318 0.7535 0.086 Uiso 0.360(5) 1 calc R . P B 2
H8AB H 0.5833 0.0023 0.7076 0.086 Uiso 0.360(5) 1 calc R . P B 2
H8AC H 0.6310 -0.0363 0.7624 0.086 Uiso 0.360(5) 1 calc R . P B 2
C2A C 0.5476(7) 0.0841(7) 0.7701(9) 0.064(3) Uani 0.360(5) 1 d . . P B 2
H2AA H 0.5582 0.1164 0.7990 0.095 Uiso 0.360(5) 1 calc R . P B 2
H2AB H 0.5400 0.0975 0.7276 0.095 Uiso 0.360(5) 1 calc R . P B 2
H2AC H 0.5093 0.0654 0.7705 0.095 Uiso 0.360(5) 1 calc R . P B 2
C12 C 0.6172(7) 0.0252(7) 0.8626(8) 0.060(2) Uani 0.360(5) 1 d . . P B 2
H12J H 0.6270 0.0608 0.8863 0.090 Uiso 0.360(5) 1 calc R . P B 2
H12K H 0.5779 0.0093 0.8635 0.090 Uiso 0.360(5) 1 calc R . P B 2
H12L H 0.6520 -0.0017 0.8814 0.090 Uiso 0.360(5) 1 calc R . P B 2
O3 O 0.7086(5) 0.0532(5) 0.7815(5) 0.0342(13) Uani 0.360(5) 1 d . . P B 2
O4 O 0.6651(6) 0.1284(5) 0.8190(7) 0.0342(17) Uani 0.360(5) 1 d . . P B 2
O86A O 0.8124(4) 0.2437(4) 0.8603(4) 0.0324(13) Uani 0.439(10) 1 d . . P B 2
O82A O 0.7894(5) 0.2898(5) 0.7655(6) 0.0330(13) Uani 0.439(10) 1 d . . P B 2
C1A C 0.9137(15) 0.348(3) 0.811(2) 0.105(8) Uani 0.439(10) 1 d D . P B 2
H1AA H 0.8832 0.3774 0.7870 0.158 Uiso 0.439(10) 1 calc R . P B 2
H1AB H 0.9536 0.3668 0.8368 0.158 Uiso 0.439(10) 1 calc R . P B 2
H1AC H 0.9215 0.3222 0.7814 0.158 Uiso 0.439(10) 1 calc R . P B 2
C85A C 0.884(2) 0.3396(10) 0.9146(11) 0.075(5) Uani 0.439(10) 1 d . . P B 2
H85D H 0.8529 0.3705 0.9045 0.113 Uiso 0.439(10) 1 calc R . P B 2
H85E H 0.8714 0.3097 0.9370 0.113 Uiso 0.439(10) 1 calc R . P B 2
H85F H 0.9259 0.3541 0.9411 0.113 Uiso 0.439(10) 1 calc R . P B 2
CA C 0.937(2) 0.271(2) 0.888(3) 0.100(10) Uani 0.439(10) 1 d D . P B 2
HAA H 0.9477 0.2489 0.8576 0.149 Uiso 0.439(10) 1 calc R . P B 2
HAB H 0.9750 0.2909 0.9164 0.149 Uiso 0.439(10) 1 calc R . P B 2
HAC H 0.9205 0.2464 0.9123 0.149 Uiso 0.439(10) 1 calc R . P B 2
Co4A Co 0.7628(10) 0.0914(8) 0.7330(10) 0.0193(2) Uani 0.3333 1 d . . P B 2
Co6A Co 0.7429(8) 0.1894(8) 0.8374(9) 0.0266(3) Uani 0.3333 1 d . . P B 2
Co5A Co 0.7349(9) 0.2297(8) 0.6911(8) 0.0256(3) Uani 0.3333 1 d . . P B 2
Co1A Co 0.2616(10) 0.1472(10) 0.7283(10) 0.01591(11) Uani 0.3333 1 d . . P A 2
Co3A Co 0.3296(7) 0.0149(7) 0.7666(7) 0.0273(3) Uani 0.3333 1 d . . P A 2
Co2A Co 0.1677(8) 0.0346(6) 0.7411(8) 0.0227(3) Uani 0.3333 1 d . . P A 2
O79A O 0.6598(16) 0.2720(14) 0.7107(14) 0.032(4) Uani 0.47(9) 1 d . . P B 1
O75A O 0.6500(13) 0.2251(16) 0.7924(13) 0.031(4) Uani 0.47(9) 1 d . . P B 1
O5 O 0.8092(11) 0.1272(15) 0.8873(7) 0.026(4) Uani 0.36(6) 1 d . . P B 2
O6 O 0.8461(13) 0.0867(13) 0.8178(6) 0.029(4) Uani 0.36(6) 1 d . . P B 2
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'
Co Co 0.3494 0.9721 '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'
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
O7 Ru1 O12 95.0(3) . .
O7 Ru1 O27 93.8(3) . .
O7 Ru1 O34 93.4(3) . .
O7 Ru1 N57 177.4(4) . .
O7 Ru1 O37 96.1(3) . .
O12 Ru1 O34 92.7(3) . .
O12 Ru1 N57 82.7(3) . .
O12 Ru1 O37 168.9(4) . .
O27 Ru1 O12 87.2(3) . .
O27 Ru1 O34 172.8(4) . .
O27 Ru1 N57 85.0(3) . .
O27 Ru1 O37 92.4(3) . .
O34 Ru1 N57 87.9(3) . .
O34 Ru1 O37 86.3(3) . .
O37 Ru1 N57 86.2(3) . .
O7 Ru2 O15 93.3(2) . .
O7 Ru2 O41 93.4(2) . .
O7 Ru2 O54 95.0(2) . .
O7 Ru2 O23 96.52(18) . .
O7 Ru2 N69 178.4(3) . .
O15 Ru2 O54 95.2(2) . .
O15 Ru2 N69 86.2(2) . .
O41 Ru2 O15 173.3(3) . .
O41 Ru2 O54 84.1(2) . .
O41 Ru2 N69 87.2(2) . .
O54 Ru2 N69 83.56(17) . .
O23 Ru2 O15 85.3(2) . .
O23 Ru2 O41 94.1(2) . .
O23 Ru2 O54 168.5(3) . .
O23 Ru2 N69 85.0(2) . .
O7 Ru3 O19 96.14(16) . .
O7 Ru3 O8 93.85(19) . .
O7 Ru3 O30 93.9(2) . .
O7 Ru3 O50 92.8(2) . .
O7 Ru3 N63 178.6(3) . .
O19 Ru3 O8 85.95(18) . .
O19 Ru3 O30 170.0(2) . .
O19 Ru3 O50 95.6(2) . .
O19 Ru3 N63 84.2(2) . .
O8 Ru3 O30 92.9(2) . .
O8 Ru3 O50 173.0(2) . .
O8 Ru3 N63 87.48(19) . .
O30 Ru3 N63 85.77(16) . .
O50 Ru3 O30 84.38(18) . .
O50 Ru3 N63 85.84(18) . .
O22 Ru4 N44 177.5(4) . .
O22 Ru4 O93 93.6(4) . .
O22 Ru4 O118 96.7(4) . .
O22 Ru4 O110 95.8(3) . .
O22 Ru4 O104 93.0(3) . .
O93 Ru4 N44 88.9(4) . .
O93 Ru4 O110 90.8(4) . .
O118 Ru4 N44 84.0(4) . .
O118 Ru4 O93 86.9(10) . .
O118 Ru4 O110 167.4(5) . .
O118 Ru4 O104 93.6(10) . .
O110 Ru4 N44 83.5(3) . .
O104 Ru4 N44 84.5(3) . .
O104 Ru4 O93 173.3(5) . .
O104 Ru4 O110 87.2(3) . .
O22 Ru5 O82 93.8(3) . .
O22 Ru5 O97 94.8(4) . .
O22 Ru5 N112 178.7(3) . .
O22 Ru5 O106 93.1(3) . .
O22 Ru5 O79A 97.4(8) . .
O82 Ru5 O97 85.4(4) . .
O82 Ru5 N112 86.7(4) . .
O82 Ru5 O106 172.0(4) . .
O97 Ru5 N112 83.9(4) . .
O106 Ru5 O97 90.0(3) . .
O106 Ru5 N112 86.4(3) . .
O79A Ru5 O82 96.8(9) . .
O79A Ru5 O97 167.4(9) . .
O79A Ru5 N112 83.8(8) . .
O79A Ru5 O106 86.4(10) . .
O22 Ru6 N87 177.4(3) . .
O22 Ru6 O100 94.9(3) . .
O22 Ru6 O122 93.2(4) . .
O22 Ru6 O86 91.6(3) . .
O22 Ru6 O75A 92.6(8) . .
N87 Ru6 O86 85.8(3) . .
O100 Ru6 N87 87.8(3) . .
O100 Ru6 O122 95.7(10) . .
O100 Ru6 O86 173.1(4) . .
O100 Ru6 O75A 84.3(11) . .
O122 Ru6 N87 86.3(4) . .
O122 Ru6 O86 86.3(9) . .
O75A Ru6 N87 87.9(8) . .
O75A Ru6 O122 174.2(9) . .
O75A Ru6 O86 93.0(12) . .
Ru1 O7 Ru2 119.8(3) . .
Ru1 O7 Ru3 120.8(3) . .
Ru2 O7 Ru3 119.3(2) . .
Co1A O7 Co3A 117.9(8) . .
Co1A O7 Co2A 123.3(8) . .
Co2A O7 Co3A 118.7(6) . .
C9 O12 Ru1 133.3(3) . .
C9 O12 Co1A 133.5(7) . .
C16 O19 Ru3 130.1(3) . .
C16 O19 Co3A 133.2(4) . .
Ru4 O22 Ru5 120.8(3) . .
Ru4 O22 Ru6 119.7(3) . .
Ru5 O22 Ru6 119.5(2) . .
Co6A O22 Co4A 121.7(8) . .
Co5A O22 Co4A 117.4(8) . .
Co5A O22 Co6A 120.8(7) . .
C24 O27 Ru1 128.4(3) . .
C24 O27 Co1A 128.8(7) . .
C31 O34 Ru1 128.3(3) . .
C31 O34 Co1A 128.2(7) . .
C9 O8 Ru3 127.9(3) . .
C9 O8 Co3A 127.7(5) . .
C16 O15 Ru2 128.9(3) . .
C16 O15 Co2A 129.2(6) . .
C31 O30 Ru3 131.5(3) . .
C31 O30 Co3A 134.1(5) . .
C38 O41 Ru2 128.2(3) . .
C38 O41 Co2A 132.0(4) . .
C45 N44 Ru4 121.3(3) . .
C45 N44 Co4A 121.5(7) . .
C49 N44 Ru4 121.2(3) . .
C49 N44 C45 117.2(4) . .
C49 N44 Co4A 120.9(7) . .
C51 O54 Ru2 130.3(3) . .
C51 O54 Co2A 132.6(5) . .
C58 N57 Ru1 119.8(3) . .
C58 N57 Co1A 119.2(6) . .
C62 N57 Ru1 122.2(3) . .
C62 N57 C58 117.8(3) . .
C62 N57 Co1A 122.8(7) . .
C38 O37 Ru1 130.9(3) . .
C38 O37 Co1A 131.1(7) . .
C51 O50 Ru3 129.2(3) . .
C51 O50 Co3A 133.6(4) . .
C24 O23 Ru2 131.9(3) . .
C24 O23 Co2A 134.5(5) . .
C64 N63 Ru3 121.5(3) . .
C64 N63 Co3A 118.5(5) . .
C68 N63 Ru3 120.2(3) . .
C68 N63 C64 118.1(4) . .
C68 N63 Co3A 123.4(5) . .
C70 N69 Ru2 121.5(3) . .
C70 N69 Co2A 120.1(6) . .
C74 N69 Ru2 120.7(3) . .
C74 N69 C70 117.8(4) . .
C74 N69 Co2A 122.1(6) . .
C76 O79 Co5A 131(2) . .
C76 O75 Co6A 129.8(12) . .
C83 O82 Ru5 125.5(6) . .
O12 C9 C10 115.0(3) . .
O8 C9 O12 126.2(3) . .
O8 C9 C10 118.8(3) . .
C88 N87 Ru6 120.5(3) . .
C88 N87 Co6A 123.4(5) . .
C92 N87 Ru6 121.8(3) . .
C92 N87 C88 117.7(4) . .
C92 N87 Co6A 118.8(5) . .
O19 C16 O15 125.9(4) . .
O19 C16 C17 117.1(4) . .
O15 C16 C17 116.9(4) . .
O79 C76 O75 127.6(15) . .
O79 C76 C77 114.8(14) . .
O75 C76 C77 117.6(8) . .
O79A C76 C77 120.1(18) . .
O79A C76 O75A 124.9(19) . .
O75A C76 C77 114.8(9) . .
C94 O97 Ru5 134(2) . .
C101 O100 Ru6 133.5(6) . .
O97 C94 O93 124(4) . .
O97 C94 C95 120(4) . .
O93 C94 C95 116(4) . .
O82 C83 C84 112.7(5) . .
O86 C83 O82 125.4(6) . .
O86 C83 C84 121.7(5) . .
O86A C83 C84 109.6(5) . .
O82A C83 C84 124.1(7) . .
O82A C83 O86A 126.2(7) . .
O106 C107 C108 113.8(5) . .
O110 C107 O106 127.3(5) . .
O110 C107 C108 118.9(5) . .
O1 C107 C108 112.9(6) . .
O2 C107 C108 120.8(7) . .
O2 C107 O1 126.2(7) . .
C113 N112 Ru5 120.4(4) . .
C113 N112 C117 118.0(5) . .
C113 N112 Co5A 121.1(6) . .
C117 N112 Ru5 121.6(4) . .
C117 N112 Co5A 120.8(6) . .
C11 C10 C9 111.1(3) . .
C11 C10 C14 109.3(4) . .
C11 C10 C13 110.1(4) . .
C14 C10 C9 107.1(3) . .
C13 C10 C9 109.3(3) . .
C13 C10 C14 109.9(4) . .
C119 O122 Ru6 127.5(11) . .
O54 C51 C52 116.5(4) . .
O50 C51 O54 125.7(4) . .
O50 C51 C52 117.7(4) . .
C94 O93 Ru4 126(3) . .
C119 O118 Ru4 132.9(8) . .
N57 C58 C59 121.7(4) . .
C60 C59 C58 119.7(4) . .
O34 C31 C32 115.8(4) . .
O30 C31 O34 126.5(4) . .
O30 C31 C32 117.6(3) . .
C33 C32 C31 110.1(4) . .
C33 C32 C36 109.8(5) . .
C33 C32 C35 111.6(5) . .
C36 C32 C31 107.3(4) . .
C35 C32 C31 111.0(4) . .
C35 C32 C36 107.0(5) . .
C107 O106 Ru5 126.4(4) . .
N57 C62 C61 123.1(4) . .
O100 C101 O104 125.7(5) . .
O100 C101 C102 120.4(5) . .
O104 C101 C102 113.8(4) . .
O3 C101 C102 119.6(6) . .
O3 C101 O4 126.8(7) . .
O4 C101 C102 112.9(7) . .
O122 C119 C120 116.8(6) . .
O118 C119 O122 126.3(7) . .
O118 C119 C120 116.8(7) . .
O5 C119 C120 121.4(7) . .
O5 C119 O6 126.1(11) . .
O6 C119 C120 112.2(10) . .
C62 C61 C60 119.3(4) . .
C107 O110 Ru4 131.1(5) . .
C78 C77 C76 110.7(4) . .
C81 C77 C76 110.9(4) . .
C81 C77 C78 110.8(4) . .
C81 C77 C80 109.9(4) . .
C80 C77 C76 105.4(4) . .
C80 C77 C78 109.0(4) . .
C119 C120 C121 107.2(4) . .
C124 C120 C119 111.6(4) . .
C124 C120 C121 109.1(4) . .
C123 C120 C119 108.5(4) . .
C123 C120 C121 109.7(5) . .
C123 C120 C124 110.7(5) . .
O27 C24 C25 115.7(3) . .
O23 C24 O27 126.1(4) . .
O23 C24 C25 118.3(3) . .
C40 C39 C38 107.4(3) . .
C43 C39 C38 108.7(4) . .
C43 C39 C40 109.7(4) . .
C43 C39 C42 110.0(4) . .
C42 C39 C38 111.6(4) . .
C42 C39 C40 109.4(4) . .
C101 O104 Ru4 129.1(4) . .
N44 C45 C46 121.9(4) . .
C24 C25 C26 109.0(3) . .
C24 C25 C28 110.6(3) . .
C29 C25 C24 108.1(3) . .
C29 C25 C26 109.9(4) . .
C29 C25 C28 109.8(4) . .
C28 C25 C26 109.4(4) . .
C18 C17 C16 104.7(4) . .
C18 C17 C21 109.3(4) . .
C21 C17 C16 110.3(4) . .
C20 C17 C16 111.8(4) . .
C20 C17 C18 111.1(4) . .
C20 C17 C21 109.6(4) . .
N69 C70 C71 122.4(5) . .
O41 C38 O37 126.6(4) . .
O41 C38 C39 117.2(3) . .
O37 C38 C39 116.2(4) . .
C46 C47 C48 117.7(4) . .
C47 C46 C45 120.3(5) . .
C53 C52 C51 105.1(3) . .
C56 C52 C51 111.0(4) . .
C56 C52 C53 109.6(5) . .
C56 C52 C55 110.7(5) . .
C55 C52 C51 110.9(4) . .
C55 C52 C53 109.4(4) . .
C101 C102 C103 105.6(4) . .
C101 C102 C8 108.0(4) . .
C101 C102 C2A 102.2(6) . .
C101 C102 C12 107.9(6) . .
C2 C102 C101 114.2(5) . .
C2 C102 C103 110.4(6) . .
C2 C102 C8 111.7(6) . .
C8 C102 C103 106.5(6) . .
C8A C102 C101 115.8(7) . .
C8A C102 C2A 110.3(10) . .
C8A C102 C12 117.1(10) . .
C12 C102 C2A 101.6(9) . .
C83 O86 Ru6 129.8(5) . .
N87 C88 C89 122.1(4) . .
N69 C74 C73 123.2(5) . .
C61 C60 C59 118.5(4) . .
C94 C95 C99 109(2) . .
C94 C95 C4 111(2) . .
C99 C95 C4 106.5(8) . .
C7 C95 C94 107(2) . .
C7 C95 C99 110.0(8) . .
C7 C95 C4 113.7(8) . .
C7A C95 C94A 109(2) . .
C7A C95 C4A 105.4(9) . .
C4A C95 C94A 106(3) . .
C99A C95 C94A 113(3) . .
C99A C95 C7A 115.1(8) . .
C99A C95 C4A 107.4(9) . .
N63 C64 C65 122.2(5) . .
N44 C49 C48 123.4(4) . .
N87 C92 C91 122.1(4) . .
C71 C72 C73 118.7(4) . .
N63 C68 C67 122.9(5) . .
C72 C73 C74 118.7(5) . .
C85 C84 C83 111.2(12) . .
C85 C84 C1 96(2) . .
C C84 C83 104(2) . .
C C84 C85 128(2) . .
C C84 C1 111.0(16) . .
C1 C84 C83 105.6(13) . .
C1A C84 C83 116.4(19) . .
C85A C84 C83 106.8(16) . .
C85A C84 C1A 123(3) . .
CA C84 C83 108(3) . .
CA C84 C1A 105.7(15) . .
CA C84 C85A 93(3) . .
C90 C89 C88 119.9(5) . .
C49 C48 C47 119.4(4) . .
C72 C71 C70 119.2(5) . .
C66 C65 C64 119.4(5) . .
N112 C113 C114 122.5(6) . .
C91 C90 C89 118.2(4) . .
C68 C67 C66 118.8(5) . .
C65 C66 C67 118.7(5) . .
C90 C91 C92 120.0(5) . .
N112 C117 C116 122.3(6) . .
C107 C108 C3 109.6(6) . .
C107 C108 C6 105.7(5) . .
C107 C108 C5A 97.6(7) . .
C107 C108 C6A 110.8(8) . .
C5 C108 C107 114.0(7) . .
C5 C108 C3 112.5(8) . .
C5 C108 C6 114.2(8) . .
C6 C108 C3 99.6(8) . .
C6A C108 C5A 93.1(9) . .
C3A C108 C107 120.0(11) . .
C3A C108 C5A 105.3(11) . .
C3A C108 C6A 122.1(12) . .
C115 C114 C113 118.6(6) . .
C115 C116 C117 119.6(7) . .
C116 C115 C114 119.0(6) . .
C107 O1 Co4A 126.1(9) . .
C107 O2 Co5A 133.2(10) . .
C94A O97A Co5A 125(3) . .
C94A O93A Co4A 132(3) . .
O97A C94A C95 113(4) . .
O93A C94A C95 117(6) . .
O93A C94A O97A 130(5) . .
C101 O3 Co4A 128.0(9) . .
C101 O4 Co6A 123.0(10) . .
C83 O86A Co6A 124.9(8) . .
C83 O82A Co5A 131.9(10) . .
O22 Co4A N44 179.4(13) . .
O22 Co4A O1 92.2(9) . .
O22 Co4A O93A 94.3(9) . .
O22 Co4A O3 93.5(10) . .
O22 Co4A O6 90.4(10) . .
N44 Co4A O3 85.9(8) . .
N44 Co4A O6 89.7(10) . .
O1 Co4A N44 87.6(8) . .
O1 Co4A O93A 94.2(10) . .
O1 Co4A O3 89.0(9) . .
O1 Co4A O6 177.0(15) . .
O93A Co4A N44 86.3(9) . .
O93A Co4A O3 171.4(12) . .
O93A Co4A O6 87.1(11) . .
O6 Co4A O3 89.3(12) . .
O22 Co6A O75 96.4(9) . .
O22 Co6A N87 174.7(8) . .
O22 Co6A O4 89.3(7) . .
O22 Co6A O5 95.1(9) . .
O75 Co6A N87 82.6(8) . .
O75 Co6A O4 78.7(13) . .
N87 Co6A O4 85.4(7) . .
O86A Co6A O22 94.9(8) . .
O86A Co6A O75 101.6(15) . .
O86A Co6A N87 90.3(7) . .
O86A Co6A O4 175.6(12) . .
O86A Co6A O5 88.3(13) . .
O5 Co6A O75 164.1(14) . .
O5 Co6A N87 84.9(8) . .
O5 Co6A O4 90.5(13) . .
O22 Co5A O79 91.7(11) . .
O22 Co5A N112 174.3(9) . .
O22 Co5A O2 97.1(10) . .
O22 Co5A O97A 94.0(9) . .
O22 Co5A O82A 90.1(8) . .
O79 Co5A O82A 89.4(14) . .
N112 Co5A O79 84.0(11) . .
N112 Co5A O82A 86.0(8) . .
O2 Co5A O79 91.5(15) . .
O2 Co5A N112 86.9(8) . .
O2 Co5A O97A 94.0(8) . .
O2 Co5A O82A 172.7(12) . .
O97A Co5A O79 171.5(18) . .
O97A Co5A N112 89.8(9) . .
O97A Co5A O82A 84.4(8) . .
O7 Co1A O12 95.3(9) . .
O7 Co1A O27 93.0(10) . .
O7 Co1A O34 93.7(10) . .
O7 Co1A N57 177.3(13) . .
O7 Co1A O37 95.5(9) . .
O12 Co1A O27 87.1(8) . .
O12 Co1A N57 83.2(8) . .
O12 Co1A O37 169.2(13) . .
O27 Co1A N57 84.7(9) . .
O27 Co1A O37 91.5(9) . .
O34 Co1A O12 93.7(9) . .
O34 Co1A O27 173.1(13) . .
O34 Co1A N57 88.6(9) . .
O34 Co1A O37 86.5(8) . .
O37 Co1A N57 86.1(8) . .
O7 Co3A O19 89.2(4) . .
O7 Co3A O8 89.5(5) . .
O7 Co3A N63 172.7(7) . .
O8 Co3A O19 81.6(5) . .
O30 Co3A O7 95.0(7) . .
O30 Co3A O19 174.9(8) . .
O30 Co3A O8 95.7(7) . .
O30 Co3A O50 89.5(5) . .
O30 Co3A N63 92.2(5) . .
O50 Co3A O7 91.3(6) . .
O50 Co3A O19 93.1(6) . .
O50 Co3A O8 174.6(8) . .
O50 Co3A N63 89.7(6) . .
N63 Co3A O19 83.5(6) . .
N63 Co3A O8 88.8(6) . .
O7 Co2A O15 91.1(6) . .
O7 Co2A O41 90.4(7) . .
O7 Co2A O23 90.8(5) . .
O7 Co2A N69 175.6(9) . .
O15 Co2A O41 173.9(10) . .
O15 Co2A O23 83.2(6) . .
O15 Co2A N69 88.9(7) . .
O41 Co2A O23 90.9(6) . .
O41 Co2A N69 89.1(6) . .
O54 Co2A O7 95.7(8) . .
O54 Co2A O15 99.2(7) . .
O54 Co2A O41 86.5(7) . .
O54 Co2A O23 173.0(9) . .
O54 Co2A N69 88.6(5) . .
N69 Co2A O23 84.8(7) . .
C76 O79A Ru5 132(2) . .
C76 O75A Ru6 130.7(13) . .
C119 O5 Co6A 130.8(14) . .
C119 O6 Co4A 126.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O7 1.893(7) .
Ru1 O12 2.061(6) .
Ru1 O27 2.048(8) .
Ru1 O34 2.061(8) .
Ru1 N57 2.142(7) .
Ru1 O37 2.063(6) .
Ru2 O7 1.898(5) .
Ru2 O15 2.069(6) .
Ru2 O41 2.054(6) .
Ru2 O54 2.093(5) .
Ru2 O23 2.032(5) .
Ru2 N69 2.158(5) .
Ru3 O7 1.936(5) .
Ru3 O19 2.034(5) .
Ru3 O8 2.058(5) .
Ru3 O30 2.084(5) .
Ru3 O50 2.064(5) .
Ru3 N63 2.179(5) .
Ru4 O22 1.888(6) .
Ru4 N44 2.169(7) .
Ru4 O93 2.059(12) .
Ru4 O118 2.020(12) .
Ru4 O110 2.077(8) .
Ru4 O104 2.022(8) .
Ru5 O22 1.917(6) .
Ru5 O82 2.025(10) .
Ru5 O97 2.071(11) .
Ru5 N112 2.135(7) .
Ru5 O106 2.058(8) .
Ru5 O79A 2.02(3) .
Ru6 O22 1.929(6) .
Ru6 N87 2.134(6) .
Ru6 O100 2.018(9) .
Ru6 O122 2.071(11) .
Ru6 O86 2.142(8) .
Ru6 O75A 2.058(16) .
O7 Co1A 1.90(2) .
O7 Co3A 2.040(14) .
O7 Co2A 1.988(16) .
O12 C9 1.257(4) .
O12 Co1A 2.05(2) .
O19 C16 1.252(5) .
O19 Co3A 2.164(14) .
O22 Co4A 1.96(2) .
O22 Co6A 1.948(19) .
O22 Co5A 1.93(2) .
O27 C24 1.274(4) .
O27 Co1A 2.07(2) .
O34 C31 1.259(5) .
O34 Co1A 2.04(2) .
O8 C9 1.252(5) .
O8 Co3A 2.105(15) .
O15 C16 1.258(5) .
O15 Co2A 2.054(18) .
O30 C31 1.251(5) .
O30 Co3A 1.943(14) .
O41 C38 1.251(5) .
O41 Co2A 2.069(17) .
N44 C45 1.348(5) .
N44 C49 1.338(5) .
N44 Co4A 2.09(2) .
O54 C51 1.257(5) .
O54 Co2A 1.983(16) .
N57 C58 1.349(5) .
N57 C62 1.344(5) .
N57 Co1A 2.14(2) .
O37 C38 1.256(5) .
O37 Co1A 2.08(2) .
O50 C51 1.255(5) .
O50 Co3A 2.015(15) .
O23 C24 1.252(5) .
O23 Co2A 2.129(16) .
N63 C64 1.335(5) .
N63 C68 1.334(5) .
N63 Co3A 2.083(14) .
N69 C70 1.334(5) .
N69 C74 1.328(6) .
N69 Co2A 2.070(16) .
O79 C76 1.254(11) .
O79 Co5A 2.14(3) .
O75 C76 1.255(10) .
O75 Co6A 2.09(2) .
O82 C83 1.316(10) .
C9 C10 1.533(5) .
N87 C88 1.343(5) .
N87 C92 1.340(5) .
N87 Co6A 2.118(19) .
C16 C17 1.535(6) .
C76 C77 1.537(5) .
C76 O79A 1.248(12) .
C76 O75A 1.256(11) .
O97 C94 1.23(6) .
O100 C101 1.204(8) .
C94 O93 1.31(5) .
C94 C95 1.51(5) .
C83 O86 1.202(8) .
C83 C84 1.537(6) .
C83 O86A 1.381(10) .
C83 O82A 1.160(12) .
C107 O106 1.293(8) .
C107 O110 1.202(7) .
C107 C108 1.521(6) .
C107 O1 1.354(11) .
C107 O2 1.190(12) .
N112 C113 1.325(6) .
N112 C117 1.326(6) .
N112 Co5A 2.13(2) .
C10 C11 1.526(6) .
C10 C14 1.532(6) .
C10 C13 1.530(6) .
O122 C119 1.274(10) .
C51 C52 1.537(5) .
O118 C119 1.254(8) .
C58 C59 1.388(6) .
C59 C60 1.379(6) .
C31 C32 1.537(5) .
C32 C33 1.494(7) .
C32 C36 1.529(7) .
C32 C35 1.516(7) .
C62 C61 1.373(6) .
C101 O104 1.303(7) .
C101 C102 1.526(5) .
C101 O3 1.206(11) .
C101 O4 1.367(14) .
C119 C120 1.526(5) .
C119 O5 1.232(10) .
C119 O6 1.275(12) .
C61 C60 1.375(6) .
C77 C78 1.534(6) .
C77 C81 1.527(7) .
C77 C80 1.528(7) .
C120 C121 1.530(6) .
C120 C124 1.515(7) .
C120 C123 1.513(7) .
C24 C25 1.530(5) .
C39 C38 1.532(5) .
C39 C40 1.531(6) .
C39 C43 1.527(6) .
C39 C42 1.530(6) .
C45 C46 1.378(6) .
C25 C26 1.539(6) .
C25 C29 1.525(6) .
C25 C28 1.532(6) .
C17 C18 1.525(7) .
C17 C21 1.527(7) .
C17 C20 1.519(7) .
C70 C71 1.389(6) .
C47 C46 1.375(7) .
C47 C48 1.378(7) .
C52 C53 1.532(6) .
C52 C56 1.516(7) .
C52 C55 1.518(7) .
C102 C103 1.573(9) .
C102 C2 1.493(9) .
C102 C8 1.539(10) .
C102 C8A 1.422(17) .
C102 C2A 1.668(17) .
C102 C12 1.533(16) .
C88 C89 1.377(6) .
C74 C73 1.384(6) .
C95 C99 1.518(13) .
C95 C4 1.526(13) .
C95 C7 1.499(12) .
C95 C94A 1.56(6) .
C95 C7A 1.518(14) .
C95 C4A 1.563(15) .
C95 C99A 1.471(14) .
C64 C65 1.382(6) .
C49 C48 1.372(6) .
C92 C91 1.383(7) .
C72 C73 1.378(7) .
C72 C71 1.367(8) .
C68 C67 1.377(6) .
C84 C85 1.526(11) .
C84 C 1.494(13) .
C84 C1 1.531(12) .
C84 C1A 1.523(14) .
C84 C85A 1.518(14) .
C84 CA 1.497(14) .
C89 C90 1.370(7) .
C65 C66 1.371(8) .
C113 C114 1.387(7) .
C90 C91 1.360(7) .
C67 C66 1.380(8) .
C117 C116 1.375(7) .
C108 C3 1.602(14) .
C108 C5 1.408(12) .
C108 C6 1.574(12) .
C108 C5A 1.706(17) .
C108 C6A 1.58(2) .
C108 C3A 1.31(2) .
C114 C115 1.364(10) .
C116 C115 1.350(10) .
O1 Co4A 2.00(2) .
O2 Co5A 1.99(2) .
O97A C94A 1.28(8) .
O97A Co5A 1.99(2) .
O93A C94A 1.19(6) .
O93A Co4A 2.08(3) .
O3 Co4A 2.11(2) .
O4 Co6A 2.15(2) .
O86A Co6A 1.908(16) .
O82A Co5A 2.16(2) .
Co4A O6 2.11(3) .
Co6A O5 2.06(2) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ru1 O12 C9 O8 18.4(7) . . . .
Ru1 O12 C9 C10 -159.1(4) . . . .
Ru1 O27 C24 O23 6.9(6) . . . .
Ru1 O27 C24 C25 -172.6(3) . . . .
Ru1 O34 C31 O30 -0.2(6) . . . .
Ru1 O34 C31 C32 -179.6(3) . . . .
Ru1 N57 C58 C59 -174.3(4) . . . .
Ru1 N57 C62 C61 174.2(4) . . . .
Ru1 O37 C38 O41 18.9(7) . . . .
Ru1 O37 C38 C39 -159.4(4) . . . .
Ru2 O15 C16 O19 -7.4(6) . . . .
Ru2 O15 C16 C17 169.5(3) . . . .
Ru2 O41 C38 O37 7.9(6) . . . .
Ru2 O41 C38 C39 -173.8(3) . . . .
Ru2 O54 C51 O50 29.6(6) . . . .
Ru2 O54 C51 C52 -147.1(3) . . . .
Ru2 O23 C24 O27 17.1(6) . . . .
Ru2 O23 C24 C25 -163.5(3) . . . .
Ru2 N69 C70 C71 -177.5(4) . . . .
Ru2 N69 C74 C73 177.8(4) . . . .
Ru3 O19 C16 O15 32.4(6) . . . .
Ru3 O19 C16 C17 -144.5(3) . . . .
Ru3 O8 C9 O12 7.6(6) . . . .
Ru3 O8 C9 C10 -175.0(3) . . . .
Ru3 O30 C31 O34 25.7(6) . . . .
Ru3 O30 C31 C32 -154.8(3) . . . .
Ru3 O50 C51 O54 -5.2(7) . . . .
Ru3 O50 C51 C52 171.5(3) . . . .
Ru3 N63 C64 C65 -175.0(4) . . . .
Ru3 N63 C68 C67 175.3(4) . . . .
Ru4 N44 C45 C46 -174.5(4) . . . .
Ru4 N44 C49 C48 174.4(4) . . . .
Ru4 O118 C119 O122 15(2) . . . .
Ru4 O118 C119 C120 -165.6(19) . . . .
Ru5 O82 C83 O86 -14.5(10) . . . .
Ru5 O82 C83 C84 169.4(5) . . . .
Ru5 O97 C94 O93 19(8) . . . .
Ru5 O97 C94 C95 -162.7(19) . . . .
Ru5 N112 C113 C114 177.4(4) . . . .
Ru5 N112 C117 C116 -178.5(4) . . . .
Ru6 N87 C88 C89 -176.1(4) . . . .
Ru6 N87 C92 C91 176.4(4) . . . .
Ru6 O100 C101 O104 17.8(10) . . . .
Ru6 O100 C101 C102 -160.7(5) . . . .
Ru6 O122 C119 O118 9.7(18) . . . .
Ru6 O122 C119 C120 -169.8(14) . . . .
O12 Ru1 O7 Ru2 140.3(3) . . . .
O12 Ru1 O7 Ru3 -38.5(4) . . . .
O12 C9 C10 C11 -169.0(4) . . . .
O12 C9 C10 C14 71.7(5) . . . .
O12 C9 C10 C13 -47.3(5) . . . .
O19 C16 C17 C18 88.6(5) . . . .
O19 C16 C17 C21 -28.8(6) . . . .
O19 C16 C17 C20 -151.0(4) . . . .
O27 Ru1 O7 Ru2 52.8(3) . . . .
O27 Ru1 O7 Ru3 -126.0(2) . . . .
O27 C24 C25 C26 -49.9(5) . . . .
O27 C24 C25 C29 69.5(4) . . . .
O27 C24 C25 C28 -170.3(4) . . . .
O34 Ru1 O7 Ru2 -126.7(3) . . . .
O34 Ru1 O7 Ru3 54.5(3) . . . .
O34 C31 C32 C33 -46.1(5) . . . .
O34 C31 C32 C36 73.3(5) . . . .
O34 C31 C32 C35 -170.1(4) . . . .
O8 C9 C10 C11 13.3(5) . . . .
O8 C9 C10 C14 -106.0(4) . . . .
O8 C9 C10 C13 135.0(4) . . . .
O15 Ru2 O7 Ru1 -126.2(3) . . . .
O15 Ru2 O7 Ru3 52.7(3) . . . .
O15 C16 C17 C18 -88.6(5) . . . .
O15 C16 C17 C21 153.9(4) . . . .
O15 C16 C17 C20 31.8(6) . . . .
O30 C31 C32 C33 134.4(5) . . . .
O30 C31 C32 C36 -106.2(5) . . . .
O30 C31 C32 C35 10.4(6) . . . .
O41 Ru2 O7 Ru1 54.0(3) . . . .
O41 Ru2 O7 Ru3 -127.2(2) . . . .
N44 C45 C46 C47 0.6(7) . . . .
N44 C49 C48 C47 -0.3(7) . . . .
O54 Ru2 O7 Ru1 138.3(3) . . . .
O54 Ru2 O7 Ru3 -42.8(3) . . . .
O54 C51 C52 C53 75.6(5) . . . .
O54 C51 C52 C56 -166.0(4) . . . .
O54 C51 C52 C55 -42.5(5) . . . .
N57 C58 C59 C60 0.0(6) . . . .
N57 C62 C61 C60 0.1(7) . . . .
O37 Ru1 O7 Ru2 -40.0(4) . . . .
O37 Ru1 O7 Ru3 141.2(2) . . . .
O50 C51 C52 C53 -101.4(5) . . . .
O50 C51 C52 C56 16.9(6) . . . .
O50 C51 C52 C55 140.5(4) . . . .
O23 Ru2 O7 Ru1 -40.5(4) . . . .
O23 Ru2 O7 Ru3 138.3(2) . . . .
O23 C24 C25 C26 130.6(4) . . . .
O23 C24 C25 C29 -110.0(4) . . . .
O23 C24 C25 C28 10.2(5) . . . .
N63 C64 C65 C66 -0.2(7) . . . .
N63 C68 C67 C66 -0.3(8) . . . .
N69 C70 C71 C72 0.2(8) . . . .
N69 C74 C73 C72 -0.7(7) . . . .
O79 C76 C77 C78 -155(3) . . . .
O79 C76 C77 C81 -32(3) . . . .
O79 C76 C77 C80 87(3) . . . .
O75 C76 C77 C78 23(2) . . . .
O75 C76 C77 C81 147(2) . . . .
O75 C76 C77 C80 -94(2) . . . .
O82 C83 O86 Ru6 43.8(10) . . . .
O82 C83 C84 C85 130.6(9) . . . .
O82 C83 C84 C -89.3(15) . . . .
O82 C83 C84 C1 27(2) . . . .
N87 C88 C89 C90 -1.2(7) . . . .
N87 C92 C91 C90 0.5(8) . . . .
O97 C94 O93 Ru4 13(7) . . . .
O97 C94 C95 C99 148(4) . . . .
O97 C94 C95 C4 32(5) . . . .
O97 C94 C95 C7 -93(5) . . . .
O100 C101 O104 Ru4 3.3(9) . . . .
O100 C101 C102 C103 -99.3(6) . . . .
O100 C101 C102 C2 22.1(8) . . . .
O100 C101 C102 C8 147.1(6) . . . .
N112 C113 C114 C115 0.4(9) . . . .
N112 C117 C116 C115 1.9(9) . . . .
O122 C119 C120 C121 -105.0(17) . . . .
O122 C119 C120 C124 14.4(18) . . . .
O122 C119 C120 C123 136.6(17) . . . .
O93 Ru4 O22 Ru5 54.3(4) . . . .
O93 Ru4 O22 Ru6 -127.8(3) . . . .
O93 C94 C95 C99 -34(5) . . . .
O93 C94 C95 C4 -150(4) . . . .
O93 C94 C95 C7 85(4) . . . .
O118 Ru4 O22 Ru5 141.6(10) . . . .
O118 Ru4 O22 Ru6 -40.5(10) . . . .
O118 C119 C120 C121 75.5(17) . . . .
O118 C119 C120 C124 -165.1(17) . . . .
O118 C119 C120 C123 -42.9(17) . . . .
C58 N57 C62 C61 -0.3(6) . . . .
C58 C59 C60 C61 -0.2(6) . . . .
O106 C107 O110 Ru4 25.3(10) . . . .
O106 C107 C108 C3 -162.4(7) . . . .
O106 C107 C108 C5 70.5(9) . . . .
O106 C107 C108 C6 -55.9(8) . . . .
C62 N57 C58 C59 0.3(6) . . . .
C62 C61 C60 C59 0.2(6) . . . .
O110 Ru4 O22 Ru5 -36.8(4) . . . .
O110 Ru4 O22 Ru6 141.1(3) . . . .
O110 C107 O106 Ru5 6.0(9) . . . .
O110 C107 C108 C3 19.0(9) . . . .
O110 C107 C108 C5 -108.2(9) . . . .
O110 C107 C108 C6 125.5(7) . . . .
C77 C76 O79A Ru5 -158.4(19) . . . .
C77 C76 O75A Ru6 -175(3) . . . .
C120 C119 O5 Co6A 154.3(19) . . . .
C120 C119 O6 Co4A 163.8(19) . . . .
O104 Ru4 O22 Ru5 -124.4(3) . . . .
O104 Ru4 O22 Ru6 53.5(4) . . . .
O104 C101 C102 C103 82.0(6) . . . .
O104 C101 C102 C2 -156.6(6) . . . .
O104 C101 C102 C8 -31.7(7) . . . .
C45 N44 C49 C48 0.1(6) . . . .
C70 N69 C74 C73 0.1(7) . . . .
C46 C47 C48 C49 0.7(7) . . . .
C102 C101 O104 Ru4 -178.1(5) . . . .
C102 C101 O3 Co4A 145.0(9) . . . .
C102 C101 O4 Co6A 173.0(8) . . . .
O86 C83 C84 C85 -45.7(10) . . . .
O86 C83 C84 C 94.5(16) . . . .
O86 C83 C84 C1 -149(2) . . . .
C40 C39 C38 O41 -109.4(4) . . . .
C40 C39 C38 O37 69.0(5) . . . .
C88 N87 C92 C91 -1.7(7) . . . .
C88 C89 C90 C91 -0.1(8) . . . .
C74 N69 C70 C71 0.2(7) . . . .
C95 C94 O93 Ru4 -165(2) . . . .
C64 N63 C68 C67 0.0(7) . . . .
C64 C65 C66 C67 -0.1(8) . . . .
C49 N44 C45 C46 -0.2(6) . . . .
C43 C39 C38 O41 132.0(4) . . . .
C43 C39 C38 O37 -49.6(5) . . . .
C92 N87 C88 C89 2.0(7) . . . .
C68 N63 C64 C65 0.2(6) . . . .
C68 C67 C66 C65 0.3(8) . . . .
C73 C72 C71 C70 -0.8(8) . . . .
C84 C83 O86 Ru6 -140.4(5) . . . .
C84 C83 O86A Co6A -174.6(9) . . . .
C84 C83 O82A Co5A 139.8(9) . . . .
C89 C90 C91 C92 0.4(9) . . . .
C48 C47 C46 C45 -0.8(7) . . . .
C42 C39 C38 O41 10.5(5) . . . .
C42 C39 C38 O37 -171.0(4) . . . .
C71 C72 C73 C74 1.0(8) . . . .
C113 N112 C117 C116 0.0(8) . . . .
C113 C114 C115 C116 1.5(10) . . . .
C117 N112 C113 C114 -1.1(7) . . . .
C117 C116 C115 C114 -2.6(10) . . . .
C108 C107 O106 Ru5 -172.5(5) . . . .
C108 C107 O110 Ru4 -156.2(5) . . . .
C108 C107 O1 Co4A 168.6(9) . . . .
C108 C107 O2 Co5A 158.5(10) . . . .
O1 C107 C108 C5A -99.5(9) . . . .
O1 C107 C108 C6A 164.2(10) . . . .
O1 C107 C108 C3A 13.1(14) . . . .
O1 C107 O2 Co5A -20.7(15) . . . .
O2 C107 C108 C5A 81.2(10) . . . .
O2 C107 C108 C6A -15.1(12) . . . .
O2 C107 C108 C3A -166.2(13) . . . .
O2 C107 O1 Co4A -12.1(14) . . . .
C7A C95 C94A O97A -73(5) . . . .
C7A C95 C94A O93A 104(5) . . . .
C4A C95 C94A O97A 40(5) . . . .
C4A C95 C94A O93A -144(4) . . . .
C99A C95 C94A O97A 157(3) . . . .
C99A C95 C94A O93A -26(6) . . . .
O3 C101 C102 C8A -28.3(11) . . . .
O3 C101 C102 C2A -148.2(9) . . . .
O3 C101 C102 C12 105.1(10) . . . .
O3 C101 O4 Co6A 3.0(15) . . . .
O4 C101 C102 C8A 160.9(11) . . . .
O4 C101 C102 C2A 41.0(10) . . . .
O4 C101 C102 C12 -65.7(10) . . . .
O4 C101 O3 Co4A -45.7(15) . . . .
O86A C83 C84 C1A 165(3) . . . .
O86A C83 C84 C85A -52.8(12) . . . .
O86A C83 C84 CA 46(2) . . . .
O86A C83 O82A Co5A -37.1(13) . . . .
O82A C83 C84 C1A -13(3) . . . .
O82A C83 C84 C85A 129.9(13) . . . .
O82A C83 C84 CA -131(2) . . . .
O82A C83 O86A Co6A 2.6(13) . . . .
Co4A N44 C45 C46 -173.5(7) . . . .
Co4A N44 C49 C48 173.4(7) . . . .
Co4A O93A C94A C95 168.1(19) . . . .
Co4A O93A C94A O97A -16(9) . . . .
Co6A O75 C76 O79 -20(3) . . . .
Co6A O75 C76 C77 162(2) . . . .
Co6A N87 C88 C89 -173.2(7) . . . .
Co6A N87 C92 C91 173.8(7) . . . .
Co5A O79 C76 O75 3(4) . . . .
Co5A O79 C76 C77 -179(3) . . . .
Co5A N112 C113 C114 -178.8(6) . . . .
Co5A N112 C117 C116 177.7(7) . . . .
Co5A O97A C94A C95 163(2) . . . .
Co5A O97A C94A O93A -14(9) . . . .
Co1A O12 C9 O8 17.6(11) . . . .
Co1A O12 C9 C10 -159.9(9) . . . .
Co1A O27 C24 O23 6.7(10) . . . .
Co1A O27 C24 C25 -172.8(8) . . . .
Co1A O34 C31 O30 0.3(9) . . . .
Co1A O34 C31 C32 -179.1(8) . . . .
Co1A N57 C58 C59 -174.5(7) . . . .
Co1A N57 C62 C61 174.3(8) . . . .
Co1A O37 C38 O41 19.6(11) . . . .
Co1A O37 C38 C39 -158.7(9) . . . .
Co3A O7 Co1A O12 -43.0(11) . . . .
Co3A O7 Co1A O27 -130.4(7) . . . .
Co3A O7 Co1A O34 51.1(10) . . . .
Co3A O7 Co1A O37 137.8(7) . . . .
Co3A O19 C16 O15 31.6(8) . . . .
Co3A O19 C16 C17 -145.4(6) . . . .
Co3A O8 C9 O12 13.4(7) . . . .
Co3A O8 C9 C10 -169.2(5) . . . .
Co3A O30 C31 O34 27.6(9) . . . .
Co3A O30 C31 C32 -153.0(7) . . . .
Co3A O50 C51 O54 -7.4(9) . . . .
Co3A O50 C51 C52 169.3(7) . . . .
Co3A N63 C64 C65 -177.8(6) . . . .
Co3A N63 C68 C67 178.0(6) . . . .
Co2A O7 Co1A O12 141.6(8) . . . .
Co2A O7 Co1A O27 54.2(11) . . . .
Co2A O7 Co1A O34 -124.3(8) . . . .
Co2A O7 Co1A O37 -37.6(13) . . . .
Co2A O15 C16 O19 -2.5(8) . . . .
Co2A O15 C16 C17 174.4(5) . . . .
Co2A O41 C38 O37 7.1(9) . . . .
Co2A O41 C38 C39 -174.6(7) . . . .
Co2A O54 C51 O50 28.9(9) . . . .
Co2A O54 C51 C52 -147.9(7) . . . .
Co2A O23 C24 O27 18.0(9) . . . .
Co2A O23 C24 C25 -162.6(7) . . . .
Co2A N69 C70 C71 179.5(6) . . . .
Co2A N69 C74 C73 -179.2(6) . . . .
O79A C76 C77 C78 -134.3(17) . . . .
O79A C76 C77 C81 -11.0(17) . . . .
O79A C76 C77 C80 108.0(17) . . . .
O79A C76 O75A Ru6 10(4) . . . .
O75A C76 C77 C78 50(2) . . . .
O75A C76 C77 C81 173(2) . . . .
O75A C76 C77 C80 -68(2) . . . .
O75A C76 O79A Ru5 17(2) . . . .
O5 C119 C120 C121 -136(2) . . . .
O5 C119 C120 C124 -17(2) . . . .
O5 C119 C120 C123 105(2) . . . .
O5 C119 O6 Co4A -10(2) . . . .
O6 C119 C120 C121 49.9(19) . . . .
O6 C119 C120 C124 169.3(19) . . . .
O6 C119 C120 C123 -68.5(19) . . . .
O6 C119 O5 Co6A -33(3) . . . .
