#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:56:06 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551225.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_1551225
loop_
_publ_author_name
'Marinescu, Gabriela'
'Madalan, Augustin M.'
'Maxim, Catalin'
'Shova, Sergiu'
'Clérac, Rodolphe'
'Andruh, Marius'
_publ_section_title
;
 Heterometallic 3d-4d coordination polymers assembled from
 trans-[RuIII(L)(CN)₂]⁻ tectons and 3d
 cations.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15455
_journal_page_last               15464
_journal_paper_doi               10.1039/c9dt01593k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C122 H170 Cl2 N30 Ni3 O38 Ru4'
_chemical_formula_weight         3316.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-06-03 deposited with the CCDC.    2019-06-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.803(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4193(6)
_cell_length_b                   41.433(2)
_cell_length_c                   14.2634(7)
_cell_measurement_reflns_used    15457
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      1.70
_cell_volume                     7363.2(6)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1797
_diffrn_reflns_av_unetI/netI     0.2136
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51247
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.707
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3420
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         13969
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1896
_refine_ls_R_factor_gt           0.0648
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5587
_reflns_number_total             13969
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt01593k2.cif
_cod_data_source_block           crystal7_ru133
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1551223--1551228.cif.
;
_cod_database_code               1551225
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
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
C1 C 0.3494(10) 0.8373(3) -0.2700(10) 0.098(5) Uani 1 1 d . . . . .
H1A H 0.3956 0.8546 -0.2301 0.148 Uiso 1 1 calc R U . . .
H1B H 0.2841 0.8467 -0.3198 0.148 Uiso 1 1 calc R U . . .
H1C H 0.3879 0.8251 -0.3049 0.148 Uiso 1 1 calc R U . . .
C2 C 0.2565(8) 0.7903(3) -0.2473(8) 0.052(3) Uani 1 1 d . . . . .
C3 C 0.2297(10) 0.7816(4) -0.3457(9) 0.078(4) Uani 1 1 d . . . . .
H3 H 0.2580 0.7929 -0.3881 0.093 Uiso 1 1 calc R U . . .
C4 C 0.1586(11) 0.7552(4) -0.3834(9) 0.093(5) Uani 1 1 d . . . . .
H4 H 0.1402 0.7487 -0.4516 0.112 Uiso 1 1 calc R U . . .
C5 C 0.1166(10) 0.7392(4) -0.3242(8) 0.086(4) Uani 1 1 d . . . . .
H5 H 0.0689 0.7217 -0.3514 0.104 Uiso 1 1 calc R U . . .
C6 C 0.1428(8) 0.7482(3) -0.2223(7) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.2185(7) 0.7738(3) -0.1805(7) 0.047(3) Uani 1 1 d . . . . .
C8 C 0.0828(8) 0.7342(3) -0.1691(9) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.0273 0.7197 -0.2062 0.082 Uiso 1 1 calc R U . . .
C9 C 0.0176(8) 0.7252(3) -0.0350(10) 0.076(4) Uani 1 1 d . . . . .
H9A H -0.0344 0.7420 -0.0337 0.091 Uiso 1 1 calc R U . . .
H9B H -0.0226 0.7071 -0.0775 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0799(9) 0.7137(3) 0.0691(9) 0.065(3) Uani 1 1 d . . . . .
H10A H 0.0319 0.7108 0.1070 0.078 Uiso 1 1 calc R U . . .
H10B H 0.1145 0.6928 0.0670 0.078 Uiso 1 1 calc R U . . .
C11 C 0.1887(9) 0.7446(3) 0.2137(9) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.1486 0.7342 0.2477 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2721(8) 0.7652(3) 0.2712(7) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.2851(11) 0.7691(3) 0.3763(9) 0.075(4) Uani 1 1 d . . . . .
H13 H 0.2354 0.7593 0.4006 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3656(12) 0.7862(4) 0.4379(10) 0.091(5) Uani 1 1 d . . . . .
H14 H 0.3730 0.7883 0.5065 0.110 Uiso 1 1 calc R U . . .
C15 C 0.4394(10) 0.8011(3) 0.4064(7) 0.078(4) Uani 1 1 d . . . . .
H15 H 0.4958 0.8135 0.4523 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4304(8) 0.7976(3) 0.3064(8) 0.063(3) Uani 1 1 d . . . . .
C17 C 0.3455(7) 0.7797(3) 0.2360(7) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.5876(9) 0.8290(4) 0.3344(11) 0.131(8) Uani 1 1 d . . . . .
H18A H 0.6315 0.8373 0.2981 0.196 Uiso 1 1 calc R U . . .
H18B H 0.6314 0.8149 0.3895 0.196 Uiso 1 1 calc R U . . .
H18C H 0.5601 0.8470 0.3621 0.196 Uiso 1 1 calc R U . . .
C19 C -0.0041(10) 0.9815(3) -0.3606(8) 0.087(4) Uani 1 1 d . . . . .
H19A H -0.0047 1.0048 -0.3499 0.131 Uiso 1 1 calc R U . . .
H19B H -0.0777 0.9732 -0.3840 0.131 Uiso 1 1 calc R U . . .
H19C H 0.0270 0.9770 -0.4115 0.131 Uiso 1 1 calc R U . . .
C20 C 0.0678(7) 0.9332(3) -0.2699(7) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.0252(8) 0.9147(3) -0.3549(8) 0.064(3) Uani 1 1 d . . . . .
H21 H -0.0156 0.9246 -0.4175 0.076 Uiso 1 1 calc R U . . .
C22 C 0.0407(9) 0.8817(4) -0.3507(9) 0.072(4) Uani 1 1 d . . . . .
H22 H 0.0091 0.8691 -0.4100 0.087 Uiso 1 1 calc R U . . .
C23 C 0.1012(9) 0.8672(3) -0.2618(9) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.1118 0.8445 -0.2601 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1489(7) 0.8857(3) -0.1712(7) 0.048(3) Uani 1 1 d . . . . .
C25 C 0.1309(6) 0.9196(3) -0.1738(7) 0.042(2) Uani 1 1 d . . . . .
C26 C 0.2181(7) 0.8680(3) -0.0833(7) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.2313 0.8459 -0.0919 0.057 Uiso 1 1 calc R U . . .
C27 C 0.3357(7) 0.8610(2) 0.0893(7) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.4113 0.8664 0.1013 0.055 Uiso 1 1 calc R U . . .
H27B H 0.3247 0.8377 0.0736 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3103(8) 0.8690(3) 0.1819(7) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.2432 0.8581 0.1780 0.060 Uiso 1 1 calc R U . . .
H28B H 0.3692 0.8616 0.2438 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3290(7) 0.9194(3) 0.2701(8) 0.050(3) Uani 1 1 d . . . . .
H29 H 0.3660 0.9073 0.3293 0.060 Uiso 1 1 calc R U . . .
C30 C 0.3120(8) 0.9529(3) 0.2823(7) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.3616(9) 0.9658(3) 0.3798(8) 0.062(3) Uani 1 1 d . . . . .
H31 H 0.4060 0.9522 0.4324 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3482(10) 0.9968(3) 0.4011(8) 0.070(3) Uani 1 1 d . . . . .
H32 H 0.3805 1.0045 0.4683 0.084 Uiso 1 1 calc R U . . .
C33 C 0.2859(9) 1.0177(3) 0.3229(8) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.2798 1.0399 0.3367 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2339(8) 1.0058(3) 0.2263(8) 0.050(3) Uani 1 1 d . . . . .
C35 C 0.2486(7) 0.9729(3) 0.2019(7) 0.043(2) Uani 1 1 d . . . . .
C36 C 0.1521(10) 1.0562(3) 0.1695(9) 0.082(4) Uani 1 1 d . . . . .
H36A H 0.1071 1.0670 0.1070 0.123 Uiso 1 1 calc R U . . .
H36B H 0.2202 1.0678 0.1998 0.123 Uiso 1 1 calc R U . . .
H36C H 0.1148 1.0560 0.2170 0.123 Uiso 1 1 calc R U . . .
C37 C 0.3102(7) 0.7210(3) 0.0200(7) 0.043(2) Uani 1 1 d . . . . .
C38 C 0.1266(7) 0.7984(2) 0.0329(6) 0.037(2) Uani 1 1 d . . . . .
C39 C 0.0853(7) 0.9031(2) 0.0321(6) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.3696(7) 0.9452(2) 0.0532(6) 0.039(2) Uani 1 1 d . . . . .
C41 C -0.1132(11) 0.8275(4) -0.1757(10) 0.093(5) Uani 1 1 d D . . . .
H41 H -0.0692 0.8098 -0.1426 0.112 Uiso 1 1 calc R U . . .
C42 C -0.1138(13) 0.7996(4) -0.3251(10) 0.108(5) Uani 1 1 d . . . . .
H42A H -0.1444 0.8022 -0.3986 0.162 Uiso 1 1 calc R U . . .
H42B H -0.1392 0.7793 -0.3065 0.162 Uiso 1 1 calc R U . . .
H42C H -0.0353 0.7992 -0.3020 0.162 Uiso 1 1 calc R U . . .
C43 C -0.2073(14) 0.8510(6) -0.3387(16) 0.194(12) Uani 1 1 d . . . . .
H43A H -0.2236 0.8457 -0.4098 0.291 Uiso 1 1 calc R U . . .
H43B H -0.1665 0.8712 -0.3222 0.291 Uiso 1 1 calc R U . . .
H43C H -0.2744 0.8536 -0.3271 0.291 Uiso 1 1 calc R U . . .
C45 C -0.4144(13) 0.9084(5) -0.1112(12) 0.154(8) Uani 1 1 d . . . . .
H45A H -0.4825 0.9154 -0.1072 0.231 Uiso 1 1 calc R U . . .
H45B H -0.4289 0.8956 -0.1726 0.231 Uiso 1 1 calc R U . . .
H45C H -0.3715 0.9274 -0.1130 0.231 Uiso 1 1 calc R U . . .
C46 C -0.3937(16) 0.8865(4) 0.0547(16) 0.167(9) Uani 1 1 d . . . . .
H46A H -0.4650 0.8964 0.0337 0.251 Uiso 1 1 calc R U . . .
H46B H -0.3445 0.8978 0.1143 0.251 Uiso 1 1 calc R U . . .
H46C H -0.3982 0.8638 0.0710 0.251 Uiso 1 1 calc R U . . .
C47B C 0.056(2) 0.8588(10) 0.246(2) 0.046(12) Uiso 0.286(13) 1 d D . P A 2
H47B H 0.1059 0.8448 0.2332 0.055 Uiso 0.286(13) 1 calc R U P A 2
C48B C 0.1854(13) 0.8517(5) 0.3777(18) 0.097(8) Uani 0.714(13) 1 d D . P A 1
H48A H 0.2294 0.8588 0.4461 0.146 Uiso 0.714(13) 1 calc R U P A 1
H48B H 0.2301 0.8501 0.3370 0.146 Uiso 0.714(13) 1 calc R U P A 1
H48C H 0.1545 0.8305 0.3811 0.146 Uiso 0.714(13) 1 calc R U P A 1
C49B C 0.009(3) 0.8877(13) 0.352(3) 0.100(6) Uani 0.286(13) 1 d D . P A 2
H49A H 0.0319 0.8940 0.4235 0.150 Uiso 0.286(13) 1 calc R U P A 2
H49B H -0.0478 0.8714 0.3370 0.150 Uiso 0.286(13) 1 calc R U P A 2
H49C H -0.0191 0.9068 0.3096 0.150 Uiso 0.286(13) 1 calc R U P A 2
C50 C 0.2613(7) 1.0139(2) -0.0487(7) 0.050(3) Uani 1 1 d . . . . .
H50 H 0.2627 0.9955 -0.0084 0.060 Uiso 1 1 calc R U . . .
C51 C 0.1588(10) 1.0566(4) -0.1558(10) 0.095(5) Uani 1 1 d . . . . .
H51A H 0.0841 1.0640 -0.1806 0.142 Uiso 1 1 calc R U . . .
H51B H 0.1787 1.0509 -0.2132 0.142 Uiso 1 1 calc R U . . .
H51C H 0.2059 1.0739 -0.1168 0.142 Uiso 1 1 calc R U . . .
C52 C 0.0714(7) 1.0166(3) -0.0858(8) 0.065(3) Uani 1 1 d . . . . .
H52A H 0.0122 1.0311 -0.1231 0.098 Uiso 1 1 calc R U . . .
H52B H 0.0787 1.0157 -0.0149 0.098 Uiso 1 1 calc R U . . .
H52C H 0.0565 0.9950 -0.1152 0.098 Uiso 1 1 calc R U . . .
C53 C 0.3901(8) 0.9681(3) -0.1963(7) 0.052(3) Uani 1 1 d . . . . .
H53 H 0.3338 0.9639 -0.1728 0.063 Uiso 1 1 calc R U . . .
C54 C 0.4595(10) 0.9670(3) -0.3282(8) 0.078(4) Uani 1 1 d . . . . .
H54A H 0.4366 0.9592 -0.3979 0.117 Uiso 1 1 calc R U . . .
H54B H 0.5264 0.9562 -0.2868 0.117 Uiso 1 1 calc R U . . .
H54C H 0.4713 0.9903 -0.3269 0.117 Uiso 1 1 calc R U . . .
C55 C 0.2789(10) 0.9452(4) -0.3569(10) 0.122(7) Uani 1 1 d . . . . .
H55A H 0.2862 0.9410 -0.4217 0.183 Uiso 1 1 calc R U . . .
H55B H 0.2184 0.9598 -0.3674 0.183 Uiso 1 1 calc R U . . .
H55C H 0.2662 0.9248 -0.3283 0.183 Uiso 1 1 calc R U . . .
C56 C -0.1537(12) 0.8231(4) 0.2677(12) 0.088(4) Uani 1 1 d . . . . .
H56 H -0.1627 0.8183 0.1999 0.106 Uiso 1 1 calc R U . . .
C57 C -0.0054(11) 0.7859(3) 0.3161(10) 0.086(4) Uani 1 1 d . . . . .
H57A H 0.0458 0.7766 0.3786 0.130 Uiso 1 1 calc R U . . .
H57B H 0.0337 0.7978 0.2813 0.130 Uiso 1 1 calc R U . . .
H57C H -0.0471 0.7685 0.2722 0.130 Uiso 1 1 calc R U . . .
C58 C -0.0655(15) 0.8111(4) 0.4395(11) 0.143(7) Uani 1 1 d . . . . .
H58A H -0.0053 0.7980 0.4828 0.214 Uiso 1 1 calc R U . . .
H58B H -0.1316 0.8042 0.4477 0.214 Uiso 1 1 calc R U . . .
H58C H -0.0517 0.8339 0.4588 0.214 Uiso 1 1 calc R U . . .
C59 C 0.2180(11) 1.0464(6) -0.3611(14) 0.29(2) Uani 1 1 d D . . . .
H59 H 0.2346 1.0283 -0.3169 0.353 Uiso 1 1 calc R U . . .
C60 C 0.257(3) 1.0887(7) -0.424(2) 0.38(3) Uani 1 1 d . . . . .
H60A H 0.3141 1.1030 -0.4255 0.563 Uiso 1 1 calc R U . . .
H60B H 0.2062 1.1009 -0.4026 0.563 Uiso 1 1 calc R U . . .
H60C H 0.2186 1.0798 -0.4918 0.563 Uiso 1 1 calc R U . . .
C61 C 0.4028(13) 1.0649(7) -0.2911(15) 0.243(14) Uani 1 1 d . . . . .
H61A H 0.4441 1.0813 -0.3103 0.364 Uiso 1 1 calc R U . . .
H61B H 0.4352 1.0436 -0.2903 0.364 Uiso 1 1 calc R U . . .
H61C H 0.4032 1.0697 -0.2237 0.364 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5060(3) 0.87818(10) 0.5796(3) 0.0769(9) Uani 1 1 d . . . . .
N1 N 0.0951(6) 0.7388(2) -0.0769(6) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.1614(6) 0.7383(2) 0.1180(6) 0.051(2) Uani 1 1 d . . . . .
N3 N 0.2626(6) 0.88025(19) 0.0049(6) 0.0397(18) Uani 1 1 d . . . . .
N4 N 0.2979(5) 0.9044(2) 0.1846(6) 0.0416(19) Uani 1 1 d . . . . .
N5 N 0.3591(6) 0.6978(2) 0.0256(6) 0.049(2) Uani 1 1 d . . . . .
N6 N 0.0694(6) 0.8189(2) 0.0363(6) 0.047(2) Uani 1 1 d . . . . .
N7 N 0.0122(5) 0.8875(2) 0.0253(6) 0.045(2) Uani 1 1 d . . . . .
N8 N 0.4372(5) 0.96053(19) 0.0441(5) 0.0395(18) Uani 1 1 d . . . . .
N9 N -0.1469(8) 0.8264(3) -0.2780(8) 0.086(4) Uani 1 1 d D . . . .
N10 N -0.3557(7) 0.8889(3) -0.0235(8) 0.086(4) Uani 1 1 d D . . . .
N11 N 0.1005(9) 0.8745(3) 0.3323(8) 0.082(3) Uani 1 1 d D . . . .
N12 N 0.1703(6) 1.0286(2) -0.0919(6) 0.051(2) Uani 1 1 d . . . . .
N13 N 0.3765(7) 0.9599(3) -0.2880(6) 0.068(3) Uani 1 1 d . . . . .
N14 N -0.0765(9) 0.8074(3) 0.3397(8) 0.078(3) Uani 1 1 d . . . . .
N15 N 0.2985(9) 1.0647(4) -0.3598(9) 0.114(5) Uani 1 1 d D . . . .
Ni1 Ni -0.06115(8) 0.84459(3) 0.02822(9) 0.0414(3) Uani 1 1 d D . . . .
Ni2 Ni 0.5000 1.0000 0.0000 0.0379(4) Uani 1 2 d S . P . .
O1 O 0.3210(6) 0.8160(2) -0.2040(5) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.2514(4) 0.78366(15) -0.0857(4) 0.0378(14) Uani 1 1 d . . . . .
O3 O 0.3435(4) 0.77685(16) 0.1422(4) 0.0412(16) Uani 1 1 d . . . . .
O4 O 0.4997(5) 0.81096(18) 0.2665(5) 0.0585(19) Uani 1 1 d . . . . .
O5 O 0.0593(6) 0.9660(2) -0.2672(5) 0.067(2) Uani 1 1 d . . . . .
O6 O 0.1702(4) 0.93845(15) -0.0964(4) 0.0414(15) Uani 1 1 d . . . . .
O7 O 0.1935(4) 0.96359(16) 0.1093(4) 0.0426(16) Uani 1 1 d . . . . .
O8 O 0.1726(5) 1.02408(19) 0.1476(5) 0.0592(19) Uani 1 1 d . . . . .
O9 O -0.1271(7) 0.8449(3) -0.1243(6) 0.087(3) Uani 1 1 d . . . . .
O11B O -0.0400(18) 0.8576(7) 0.1725(12) 0.054(8) Uiso 0.286(13) 1 d D . P A 2
O12 O 0.3473(5) 1.02233(17) -0.0569(5) 0.0497(18) Uani 1 1 d . . . . .
O13 O 0.4708(5) 0.98095(17) -0.1390(5) 0.0494(17) Uani 1 1 d . . . . .
O14 O -0.2146(11) 0.8433(4) 0.2806(11) 0.197(7) Uani 1 1 d . . . . .
O15 O 0.1252(12) 1.0505(5) -0.4136(10) 0.256(11) Uani 1 1 d D . . . .
O16 O 0.5047(12) 0.8813(3) 0.4819(8) 0.156(5) Uani 1 1 d . . . . .
O17 O 0.4053(8) 0.8876(3) 0.5803(12) 0.180(6) Uani 1 1 d . . . . .
O18 O 0.5291(9) 0.8455(3) 0.6128(7) 0.116(3) Uani 1 1 d . . . . .
O19 O 0.5868(9) 0.8992(3) 0.6429(10) 0.162(5) Uani 1 1 d . . . . .
Ru1 Ru 0.21871(5) 0.76040(2) 0.02447(5) 0.03588(19) Uani 1 1 d . . . . .
Ru2 Ru 0.22884(6) 0.92340(2) 0.04743(5) 0.03775(19) Uani 1 1 d . . . . .
O10 O -0.1911(7) 0.8664(2) 0.0479(7) 0.055(3) Uani 0.74 1 d D . P A 1
C44 C -0.2623(10) 0.8783(5) -0.0219(11) 0.072(6) Uani 0.74 1 d D . P A 1
H44 H -0.2501 0.8803 -0.0831 0.086 Uiso 0.74 1 calc R U P A 1
O10A O -0.2080(18) 0.8711(7) -0.0417(18) 0.042(6) Uiso 0.26 1 d . . P A 2
C44A C -0.265(4) 0.8687(13) 0.008(4) 0.046(13) Uiso 0.26 1 d . . P A 2
H44A H -0.2495 0.8544 0.0638 0.056 Uiso 0.26 1 calc R U P A 2
O11A O 0.0214(7) 0.8457(3) 0.1898(6) 0.051(3) Uani 0.714(13) 1 d D . P A 1
C47A C 0.0303(12) 0.8718(4) 0.2424(11) 0.064(5) Uani 0.714(13) 1 d D . P A 1
H47A H -0.0165 0.8894 0.2137 0.077 Uiso 0.714(13) 1 calc R U P A 1
C48A C 0.208(2) 0.8676(15) 0.401(5) 0.097(8) Uani 0.286(13) 1 d D . P A 2
H48D H 0.2199 0.8771 0.4672 0.146 Uiso 0.286(13) 1 calc R U P A 2
H48E H 0.2600 0.8769 0.3747 0.146 Uiso 0.286(13) 1 calc R U P A 2
H48F H 0.2189 0.8442 0.4081 0.146 Uiso 0.286(13) 1 calc R U P A 2
C49A C 0.1100(17) 0.9051(4) 0.3889(14) 0.100(6) Uani 0.714(13) 1 d D . P A 1
H49D H 0.1676 0.9031 0.4555 0.150 Uiso 0.714(13) 1 calc R U P A 1
H49E H 0.0421 0.9096 0.3972 0.150 Uiso 0.714(13) 1 calc R U P A 1
H49F H 0.1267 0.9228 0.3515 0.150 Uiso 0.714(13) 1 calc R U P A 1
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 123.7(10) . .
C3 C2 C7 122.8(12) . .
O1 C2 C7 113.5(9) . .
C2 C3 C4 118.6(11) . .
C2 C3 H3 120.7 . .
C4 C3 H3 120.7 . .
C5 C4 C3 121.2(11) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 120.8(13) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C8 117.9(10) . .
C5 C6 C7 119.3(10) . .
C8 C6 C7 122.3(9) . .
O2 C7 C2 118.2(10) . .
O2 C7 C6 124.7(8) . .
C2 C7 C6 117.0(9) . .
N1 C8 C6 127.3(10) . .
N1 C8 H8 116.3 . .
C6 C8 H8 116.3 . .
C10 C9 N1 107.7(8) . .
C10 C9 H9A 110.2 . .
N1 C9 H9A 110.2 . .
C10 C9 H9B 110.2 . .
N1 C9 H9B 110.2 . .
H9A C9 H9B 108.5 . .
N2 C10 C9 107.3(10) . .
N2 C10 H10A 110.3 . .
C9 C10 H10A 110.3 . .
N2 C10 H10B 110.3 . .
C9 C10 H10B 110.3 . .
H10A C10 H10B 108.5 . .
N2 C11 C12 125.9(9) . .
N2 C11 H11 117.0 . .
C12 C11 H11 117.0 . .
C17 C12 C11 124.5(9) . .
C17 C12 C13 119.5(11) . .
C11 C12 C13 115.8(10) . .
C14 C13 C12 120.2(12) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 122.2(12) . .
C13 C14 H14 118.9 . .
C15 C14 H14 118.9 . .
C14 C15 C16 119.3(12) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
O4 C16 C15 124.7(11) . .
O4 C16 C17 114.0(8) . .
C15 C16 C17 121.3(11) . .
O3 C17 C12 124.7(9) . .
O3 C17 C16 117.9(8) . .
C12 C17 C16 117.4(9) . .
O4 C18 H18A 109.5 . .
O4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O5 C19 H19A 109.5 . .
O5 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O5 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 C21 124.9(11) . .
O5 C20 C25 113.0(9) . .
C21 C20 C25 122.0(12) . .
C20 C21 C22 120.7(11) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C23 C22 C21 120.3(11) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C24 121.0(12) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 119.3(10) . .
C25 C24 C26 124.6(9) . .
C23 C24 C26 116.0(11) . .
O6 C25 C24 124.2(8) . .
O6 C25 C20 119.2(10) . .
C24 C25 C20 116.6(10) . .
N3 C26 C24 124.4(10) . .
N3 C26 H26 117.8 . .
C24 C26 H26 117.8 . .
N3 C27 C28 107.2(7) . .
N3 C27 H27A 110.3 . .
C28 C27 H27A 110.3 . .
N3 C27 H27B 110.3 . .
C28 C27 H27B 110.3 . .
H27A C27 H27B 108.5 . .
N4 C28 C27 107.7(7) . .
N4 C28 H28A 110.2 . .
C27 C28 H28A 110.2 . .
N4 C28 H28B 110.2 . .
C27 C28 H28B 110.2 . .
H28A C28 H28B 108.5 . .
N4 C29 C30 125.0(9) . .
N4 C29 H29 117.5 . .
C30 C29 H29 117.5 . .
C31 C30 C35 120.2(11) . .
C31 C30 C29 116.8(10) . .
C35 C30 C29 123.0(9) . .
C32 C31 C30 122.1(11) . .
C32 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C31 C32 C33 119.8(11) . .
C31 C32 H32 120.1 . .
C33 C32 H32 120.1 . .
C34 C33 C32 119.7(11) . .
C34 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
O8 C34 C33 123.5(11) . .
O8 C34 C35 115.2(9) . .
C33 C34 C35 121.1(10) . .
O7 C35 C30 126.3(10) . .
O7 C35 C34 116.5(9) . .
C30 C35 C34 116.9(9) . .
O8 C36 H36A 109.5 . .
O8 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
O8 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N5 C37 Ru1 173.2(8) . .
N6 C38 Ru1 176.2(8) . .
N7 C39 Ru2 170.1(8) . .
N8 C40 Ru2 168.8(8) . .
O9 C41 N9 132.2(17) . .
O9 C41 H41 113.9 . .
N9 C41 H41 113.9 . .
N9 C42 H42A 109.5 . .
N9 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N9 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N9 C43 H43A 109.5 . .
N9 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N9 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N10 C45 H45A 109.5 . .
N10 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N10 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N10 C46 H46A 109.5 . .
N10 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N10 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
O11B C47B N11 136(3) . .
O11B C47B H47B 112.0 . .
N11 C47B H47B 112.0 . .
N11 C48B H48A 109.5 . .
N11 C48B H48B 109.5 . .
H48A C48B H48B 109.5 . .
N11 C48B H48C 109.5 . .
H48A C48B H48C 109.5 . .
H48B C48B H48C 109.5 . .
N11 C49B H49A 109.5 . .
N11 C49B H49B 109.5 . .
H49A C49B H49B 109.5 . .
N11 C49B H49C 109.5 . .
H49A C49B H49C 109.5 . .
H49B C49B H49C 109.5 . .
O12 C50 N12 124.1(9) . .
O12 C50 H50 117.9 . .
N12 C50 H50 117.9 . .
N12 C51 H51A 109.5 . .
N12 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
N12 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
N12 C52 H52A 109.5 . .
N12 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
N12 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O13 C53 N13 123.4(9) . .
O13 C53 H53 118.3 . .
N13 C53 H53 118.3 . .
N13 C54 H54A 109.5 . .
N13 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
N13 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
N13 C55 H55A 109.5 . .
N13 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
N13 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O14 C56 N14 126.1(15) . .
O14 C56 H56 117.0 . .
N14 C56 H56 117.0 . .
N14 C57 H57A 109.5 . .
N14 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
N14 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
N14 C58 H58A 109.5 . .
N14 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N14 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O15 C59 N15 125.5(18) . .
O15 C59 H59 117.2 . .
N15 C59 H59 117.2 . .
N15 C60 H60A 109.5 . .
N15 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N15 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N15 C61 H61A 109.5 . .
N15 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N15 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O16 Cl1 O17 109.0(9) . .
O16 Cl1 O19 107.5(9) . .
O17 Cl1 O19 109.5(8) . .
O16 Cl1 O18 109.9(7) . .
O17 Cl1 O18 110.5(7) . .
O19 Cl1 O18 110.4(8) . .
C8 N1 C9 120.9(9) . .
C8 N1 Ru1 125.2(7) . .
C9 N1 Ru1 113.7(7) . .
C11 N2 C10 120.5(9) . .
C11 N2 Ru1 125.6(8) . .
C10 N2 Ru1 113.9(6) . .
C26 N3 C27 121.0(9) . .
C26 N3 Ru2 125.3(7) . .
C27 N3 Ru2 113.3(6) . .
C29 N4 C28 120.2(8) . .
C29 N4 Ru2 127.3(7) . .
C28 N4 Ru2 112.5(6) . .
C37 N5 Ni1 176.5(8) . 4_675
C38 N6 Ni1 163.8(8) . .
C39 N7 Ni1 153.1(8) . .
C40 N8 Ni2 155.1(7) . .
C41 N9 C43 122.0(15) . .
C41 N9 C42 119.1(13) . .
C43 N9 C42 118.8(13) . .
C44 N10 C46 126.2(14) . .
C46 N10 C44A 103(2) . .
C44 N10 C45 114.1(12) . .
C46 N10 C45 119.2(12) . .
C44A N10 C45 137(2) . .
C47A N11 C48B 123.9(14) . .
C47B N11 C48A 122(3) . .
C47B N11 C49B 104(3) . .
C48A N11 C49B 130(4) . .
C47A N11 C49A 120.1(14) . .
C48B N11 C49A 115.1(14) . .
C50 N12 C51 122.5(8) . .
C50 N12 C52 122.1(9) . .
C51 N12 C52 115.3(8) . .
C53 N13 C55 123.2(9) . .
C53 N13 C54 120.1(9) . .
C55 N13 C54 116.6(8) . .
C56 N14 C58 119.6(14) . .
C56 N14 C57 121.3(11) . .
C58 N14 C57 119.1(13) . .
C59 N15 C60 106.7(18) . .
C59 N15 C61 128.6(16) . .
C60 N15 C61 123(2) . .
O11B Ni1 N6 106.8(7) . .
O11B Ni1 O9 157.5(8) . .
N6 Ni1 O9 95.0(4) . .
O11B Ni1 N7 84.4(8) . .
N6 Ni1 N7 92.6(3) . .
O9 Ni1 N7 89.7(3) . .
O11B Ni1 N5 97.0(8) . 4_575
N6 Ni1 N5 89.2(3) . 4_575
O9 Ni1 N5 88.2(3) . 4_575
N7 Ni1 N5 177.4(3) . 4_575
N6 Ni1 O10 168.2(4) . .
O9 Ni1 O10 95.1(4) . .
N7 Ni1 O10 93.4(3) . .
N5 Ni1 O10 85.2(3) 4_575 .
O11B Ni1 O10A 95.3(10) . .
N6 Ni1 O10A 157.4(6) . .
O9 Ni1 O10A 62.5(7) . .
N7 Ni1 O10A 85.0(7) . .
N5 Ni1 O10A 92.7(7) 4_575 .
N6 Ni1 O11A 82.0(3) . .
O9 Ni1 O11A 175.2(3) . .
N7 Ni1 O11A 86.7(4) . .
N5 Ni1 O11A 95.5(4) 4_575 .
O10 Ni1 O11A 88.2(4) . .
O13 Ni2 O13 180.0 3_675 .
O13 Ni2 N8 92.2(3) 3_675 3_675
O13 Ni2 N8 87.8(3) . 3_675
O13 Ni2 N8 87.8(3) 3_675 .
O13 Ni2 N8 92.2(3) . .
N8 Ni2 N8 180.0 3_675 .
O13 Ni2 O12 89.3(2) 3_675 3_675
O13 Ni2 O12 90.7(2) . 3_675
N8 Ni2 O12 91.0(3) 3_675 3_675
N8 Ni2 O12 89.0(3) . 3_675
O13 Ni2 O12 90.7(2) 3_675 .
O13 Ni2 O12 89.3(2) . .
N8 Ni2 O12 89.0(3) 3_675 .
N8 Ni2 O12 91.0(3) . .
O12 Ni2 O12 180.0 3_675 .
C2 O1 C1 117.3(9) . .
C7 O2 Ru1 124.1(6) . .
C17 O3 Ru1 124.8(5) . .
C16 O4 C18 116.4(9) . .
C20 O5 C19 116.4(9) . .
C25 O6 Ru2 124.5(6) . .
C35 O7 Ru2 123.1(6) . .
C34 O8 C36 116.8(9) . .
C41 O9 Ni1 127.2(12) . .
C47B O11B Ni1 122.2(18) . .
C50 O12 Ni2 129.5(6) . .
C53 O13 Ni2 128.9(6) . .
N1 Ru1 N2 81.5(3) . .
N1 Ru1 O3 171.0(3) . .
N2 Ru1 O3 90.3(3) . .
N1 Ru1 O2 90.7(3) . .
N2 Ru1 O2 170.6(3) . .
O3 Ru1 O2 97.7(2) . .
N1 Ru1 C38 91.8(3) . .
N2 Ru1 C38 85.6(3) . .
O3 Ru1 C38 91.4(3) . .
O2 Ru1 C38 89.4(3) . .
N1 Ru1 C37 88.1(3) . .
N2 Ru1 C37 92.2(3) . .
O3 Ru1 C37 88.5(3) . .
O2 Ru1 C37 92.9(3) . .
C38 Ru1 C37 177.7(3) . .
N4 Ru2 N3 82.5(3) . .
N4 Ru2 O6 172.7(3) . .
N3 Ru2 O6 90.8(3) . .
N4 Ru2 O7 89.8(3) . .
N3 Ru2 O7 171.2(3) . .
O6 Ru2 O7 97.1(2) . .
N4 Ru2 C39 91.0(3) . .
N3 Ru2 C39 84.8(3) . .
O6 Ru2 C39 91.3(3) . .
O7 Ru2 C39 91.2(3) . .
N4 Ru2 C40 92.8(3) . .
N3 Ru2 C40 95.5(3) . .
O6 Ru2 C40 84.9(3) . .
O7 Ru2 C40 89.0(3) . .
C39 Ru2 C40 176.1(4) . .
C44 O10 Ni1 121.2(8) . .
O10 C44 N10 127.6(13) . .
O10 C44 H44 116.2 . .
N10 C44 H44 116.2 . .
C44A O10A Ni1 111(3) . .
O10A C44A N10 115(4) . .
O10A C44A H44A 122.6 . .
N10 C44A H44A 122.6 . .
C47A O11A Ni1 122.6(9) . .
N11 C47A O11A 121.8(14) . .
N11 C47A H47A 119.1 . .
O11A C47A H47A 119.1 . .
N11 C48A H48D 109.5 . .
N11 C48A H48E 109.5 . .
H48D C48A H48E 109.5 . .
N11 C48A H48F 109.5 . .
H48D C48A H48F 109.5 . .
H48E C48A H48F 109.5 . .
N11 C49A H49D 109.5 . .
N11 C49A H49E 109.5 . .
H49D C49A H49E 109.5 . .
N11 C49A H49F 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.443(12) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.361(14) .
C2 O1 1.364(13) .
C2 C7 1.415(13) .
C3 C4 1.420(18) .
C3 H3 0.9500 .
C4 C5 1.349(17) .
C4 H4 0.9500 .
C5 C6 1.413(13) .
C5 H5 0.9500 .
C6 C8 1.420(14) .
C6 C7 1.434(13) .
C7 O2 1.322(10) .
C8 N1 1.278(12) .
C8 H8 0.9500 .
C9 C10 1.485(15) .
C9 N1 1.489(11) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 N2 1.466(13) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.301(12) .
C11 C12 1.406(15) .
C11 H11 0.9500 .
C12 C17 1.396(13) .
C12 C13 1.452(13) .
C13 C14 1.317(18) .
C13 H13 0.9500 .
C14 C15 1.375(18) .
C14 H14 0.9500 .
C15 C16 1.394(13) .
C15 H15 0.9500 .
C16 O4 1.374(12) .
C16 C17 1.418(14) .
C17 O3 1.334(9) .
C18 O4 1.427(12) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O5 1.439(12) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O5 1.363(13) .
C20 C21 1.368(14) .
C20 C25 1.433(13) .
C21 C22 1.378(16) .
C21 H21 0.9500 .
C22 C23 1.365(15) .
C22 H22 0.9500 .
C23 C24 1.433(13) .
C23 H23 0.9500 .
C24 C25 1.423(14) .
C24 C26 1.450(13) .
C25 O6 1.293(11) .
C26 N3 1.279(11) .
C26 H26 0.9500 .
C27 N3 1.474(11) .
C27 C28 1.519(12) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 N4 1.477(12) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N4 1.292(12) .
C29 C30 1.427(14) .
C29 H29 0.9500 .
C30 C31 1.405(13) .
C30 C35 1.414(13) .
C31 C32 1.348(15) .
C31 H31 0.9500 .
C32 C33 1.415(15) .
C32 H32 0.9500 .
C33 C34 1.384(14) .
C33 H33 0.9500 .
C34 O8 1.351(12) .
C34 C35 1.440(13) .
C35 O7 1.308(10) .
C36 O8 1.417(13) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 N5 1.149(11) .
C37 Ru1 2.058(11) .
C38 N6 1.158(11) .
C38 Ru1 2.033(10) .
C39 N7 1.149(10) .
C39 Ru2 2.038(9) .
C40 N8 1.154(10) .
C40 Ru2 2.067(9) .
C41 O9 1.090(13) .
C41 N9 1.358(13) .
C41 H41 0.9500 .
C42 N9 1.451(16) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 N9 1.387(19) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C45 N10 1.452(17) .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 N10 1.390(16) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47B O11B 1.328(18) .
C47B N11 1.32(2) .
C47B H47B 0.9500 .
C48B N11 1.436(15) .
C48B H48A 0.9800 .
C48B H48B 0.9800 .
C48B H48C 0.9800 .
C49B N11 1.470(19) .
C49B H49A 0.9800 .
C49B H49B 0.9800 .
C49B H49C 0.9800 .
C50 O12 1.252(10) .
C50 N12 1.298(11) .
C50 H50 0.9500 .
C51 N12 1.448(13) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 N12 1.449(11) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 O13 1.211(11) .
C53 N13 1.299(11) .
C53 H53 0.9500 .
C54 N13 1.459(11) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 N13 1.448(14) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 O14 1.230(17) .
C56 N14 1.328(16) .
C56 H56 0.9500 .
C57 N14 1.434(15) .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 N14 1.385(14) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 O15 1.204(5) .
C59 N15 1.316(5) .
C59 H59 0.9500 .
C60 N15 1.33(2) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 N15 1.378(18) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
Cl1 O16 1.393(9) .
Cl1 O17 1.411(10) .
Cl1 O19 1.421(11) .
Cl1 O18 1.431(11) .
N1 Ru1 1.965(8) .
N2 Ru1 1.994(7) .
N3 Ru2 1.994(8) .
N4 Ru2 1.991(7) .
N5 Ni1 2.050(8) 4_675
N6 Ni1 2.015(8) .
N7 Ni1 2.039(8) .
N8 Ni2 2.043(7) .
N10 C44 1.321(5) .
N10 C44A 1.40(5) .
N11 C47A 1.284(15) .
N11 C48A 1.445(18) .
N11 C49A 1.483(14) .
Ni1 O11B 2.043(15) .
Ni1 O9 2.022(8) .
Ni1 N5 2.050(8) 4_575
Ni1 O10 2.073(9) .
Ni1 O10A 2.15(3) .
Ni1 O11A 2.156(8) .
Ni2 O13 2.033(6) 3_675
Ni2 O13 2.033(6) .
Ni2 N8 2.043(7) 3_675
Ni2 O12 2.116(6) 3_675
Ni2 O12 2.116(6) .
O2 Ru1 2.025(5) .
O3 Ru1 2.000(6) .
O6 Ru2 2.005(6) .
O7 Ru2 2.022(6) .
O10 C44 1.200(5) .
C44 H44 0.9500 .
O10A C44A 1.23(5) .
C44A H44A 0.9500 .
O11A C47A 1.293(15) .
C47A H47A 0.9500 .
C48A H48D 0.9800 .
C48A H48E 0.9800 .
C48A H48F 0.9800 .
C49A H49D 0.9800 .
C49A H49E 0.9800 .
C49A H49F 0.9800 .
