# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1a
_database_code_depnum_ccdc_archive 'CCDC 2079982'
loop_
_audit_author_name
_audit_author_address
'Sudip Kumar Bera'
;Department of Chemistry, IIT Bombay
India
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H36 N4 O8 Ru2)'
_chemical_formula_sum            'C57 H72 N15 O12 Ru4'
_chemical_formula_weight         1563.57
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6955(5)
_cell_length_b                   19.0317(9)
_cell_length_c                   19.4285(6)
_cell_angle_alpha                100.6410(10)
_cell_angle_beta                 91.2890(10)
_cell_angle_gamma                104.4110(10)
_cell_volume                     3403.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1393 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.6200.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1582
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20712
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8646
_reflns_number_total             11114
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.989
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         11114
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      1.021
_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)+(0.1187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1743
_refine_ls_wR_factor_ref         0.1872
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
Uanis(C47) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
Uanis(C48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C13(H13), C18(H18), C5(H5), C3(H3), C23(H23), C28(H28),
 C10(H10), C9(H9), C8(H8), C6(H6), C43(H43), C48(H48), C36(H36), C53(H53),
 C58(H58), C40(H40), C39(H39), C38(H38), C35(H35), C33(H33), C32(H32), C31(H31)
3.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C20(H20A,H20B,
 H20C), C25(H25A,H25B,H25C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C30(H30A,
 H30B,H30C), C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C50(H50A,H50B,H50C),
 C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C55(H55A,H55B,H55C), C60(H60A,H60B,
 H60C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.40623(5) 0.78096(3) 0.48326(2) 0.02469(16) Uani 1 1 d . . . . .
Ru2 Ru 0.26226(6) 0.80953(3) 0.24725(3) 0.03936(18) Uani 1 1 d . . . . .
Ru3 Ru 0.72320(7) 0.76763(3) 0.91379(3) 0.03965(19) Uani 1 1 d . . . . .
Ru4 Ru 0.79954(5) 0.57455(3) 0.71625(3) 0.02920(16) Uani 1 1 d . . . . .
O1 O 0.5608(4) 0.7478(2) 0.4272(2) 0.0325(10) Uani 1 1 d . . . . .
O2 O 0.4984(4) 0.8870(2) 0.4805(2) 0.0286(9) Uani 1 1 d . . . . .
O3 O 0.3187(5) 0.6741(2) 0.4860(2) 0.0311(10) Uani 1 1 d . . . . .
O4 O 0.5294(5) 0.7966(2) 0.5721(2) 0.0320(10) Uani 1 1 d . . . . .
N2 N 0.2687(5) 0.7744(3) 0.3988(3) 0.0276(11) Uani 1 1 d . . . . .
N1 N 0.2459(6) 0.8146(3) 0.5319(3) 0.0310(12) Uani 1 1 d . . . . .
N3 N 0.2910(6) 0.7552(3) 0.3263(3) 0.0334(13) Uani 1 1 d . . . . .
O6 O 0.4622(6) 0.8718(3) 0.2667(3) 0.0495(13) Uani 1 1 d . . . . .
N6 N 0.7712(5) 0.7197(3) 0.8170(3) 0.0284(12) Uani 1 1 d . . . . .
N7 N 0.7068(5) 0.6498(3) 0.7758(3) 0.0277(11) Uani 1 1 d . . . . .
N8 N 0.5929(5) 0.5217(3) 0.6985(3) 0.0291(12) Uani 1 1 d . . . . .
O13 O 1.0092(5) 0.6316(3) 0.7360(3) 0.0442(12) Uani 1 1 d . . . . .
O14 O 0.7828(5) 0.6161(3) 0.6302(2) 0.0425(12) Uani 1 1 d . . . . .
O15 O 0.8669(5) 0.4945(3) 0.6543(3) 0.0469(13) Uani 1 1 d . . . . .
O16 O 0.8197(5) 0.5336(2) 0.8025(3) 0.0391(11) Uani 1 1 d . . . . .
C4 C 0.1377(7) 0.8196(4) 0.4865(3) 0.0317(14) Uani 1 1 d . U . . .
C2 C 0.0834(7) 0.8569(4) 0.5950(3) 0.0346(15) Uani 1 1 d . U . . .
H2 H 0.036208 0.873925 0.634496 0.041 Uiso 1 1 calc R . . . .
C1 C 0.2125(7) 0.8385(3) 0.5967(3) 0.0332(15) Uani 1 1 d . . . . .
H1 H 0.269609 0.842447 0.638259 0.040 Uiso 1 1 calc R . . . .
O5 O 0.1886(7) 0.8923(3) 0.3036(3) 0.0607(16) Uani 1 1 d . . . . .
O7 O 0.0611(5) 0.7463(4) 0.2300(3) 0.0604(16) Uani 1 1 d . . . . .
O8 O 0.2493(7) 0.8569(3) 0.1627(3) 0.0615(16) Uani 1 1 d . . . . .
N4 N 0.3426(6) 0.7293(3) 0.1959(3) 0.0374(13) Uani 1 1 d . . . . .
O9 O 0.5508(7) 0.6840(3) 0.9244(3) 0.0599(16) Uani 1 1 d . . . . .
O10 O 0.8539(7) 0.7208(3) 0.9582(3) 0.0637(17) Uani 1 1 d . . . . .
O12 O 0.5892(6) 0.8112(3) 0.8660(3) 0.0549(14) Uani 1 1 d . . . . .
O11 O 0.6970(7) 0.8210(3) 1.0117(3) 0.0672(18) Uani 1 1 d . . . . .
N5 N 0.8840(6) 0.8477(3) 0.8955(3) 0.0395(14) Uani 1 1 d . . . . .
C12 C 0.6717(7) 0.7906(4) 0.4103(3) 0.0317(14) Uani 1 1 d . . . . .
C11 C 0.7688(8) 0.7525(4) 0.3674(4) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.809985 0.724219 0.395757 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.845615 0.789553 0.352402 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.714096 0.718880 0.325918 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.7100(7) 0.8674(4) 0.4289(4) 0.0344(15) Uani 1 1 d . . . . .
H13 H 0.801772 0.892626 0.417837 0.041 Uiso 1 1 calc R . . . .
C14 C 0.6238(7) 0.9105(3) 0.4627(3) 0.0309(14) Uani 1 1 d . . . . .
C15 C 0.6796(8) 0.9934(4) 0.4780(4) 0.0463(18) Uani 1 1 d . . . . .
H15A H 0.622759 1.014835 0.449485 0.069 Uiso 1 1 calc GR . . . .
H15B H 0.779615 1.006736 0.466681 0.069 Uiso 1 1 calc GR . . . .
H15C H 0.672896 1.012534 0.527899 0.069 Uiso 1 1 calc GR . . . .
C17 C 0.3717(8) 0.6391(4) 0.5252(3) 0.0339(15) Uani 1 1 d . . . . .
C16 C 0.2955(9) 0.5583(4) 0.5151(4) 0.050(2) Uani 1 1 d . . . . .
H16A H 0.210812 0.552437 0.542293 0.075 Uiso 1 1 calc GR . . . .
H16B H 0.359678 0.531313 0.531349 0.075 Uiso 1 1 calc GR . . . .
H16C H 0.266403 0.538580 0.465263 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.4838(8) 0.6697(4) 0.5767(4) 0.0422(17) Uani 1 1 d . . . . .
H18 H 0.517375 0.636067 0.598964 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5509(8) 0.7437(4) 0.5985(3) 0.0376(16) Uani 1 1 d . . . . .
C20 C 0.6559(9) 0.7683(4) 0.6624(4) 0.056(2) Uani 1 1 d . . . . .
H20A H 0.739720 0.805442 0.653141 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.685651 0.725559 0.672887 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.610422 0.789754 0.702679 0.084 Uiso 1 1 calc GR . . . .
C5 C 0.1575(7) 0.7986(3) 0.4143(3) 0.0303(14) Uani 1 1 d . . . . .
H5 H 0.092045 0.802254 0.378766 0.036 Uiso 1 1 calc R . . . .
C3 C 0.0357(7) 0.8459(3) 0.5255(3) 0.0340(15) Uani 1 1 d . . . . .
H3 H -0.049488 0.854535 0.507814 0.041 Uiso 1 1 calc R . . . .
C24 C 0.4982(11) 0.9426(5) 0.2873(4) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.6547(11) 0.9781(5) 0.2848(5) 0.076(3) Uani 1 1 d . . . . .
H25A H 0.706730 0.939672 0.275928 0.115 Uiso 1 1 calc GR . . . .
H25B H 0.691258 1.011382 0.329771 0.115 Uiso 1 1 calc GR . . . .
H25C H 0.668032 1.006422 0.247027 0.115 Uiso 1 1 calc GR . . . .
C23 C 0.4102(14) 0.9853(6) 0.3108(5) 0.075(3) Uani 1 1 d . . . . .
H23 H 0.451598 1.037086 0.323258 0.090 Uiso 1 1 calc R . . . .
C22 C 0.2672(16) 0.9612(6) 0.3185(5) 0.084(4) Uani 1 1 d . . . . .
C21 C 0.1736(18) 1.0125(7) 0.3477(7) 0.130(6) Uani 1 1 d . . . . .
H21A H 0.189346 1.054295 0.323348 0.196 Uiso 1 1 calc GR . . . .
H21B H 0.198754 1.031109 0.398067 0.196 Uiso 1 1 calc GR . . . .
H21C H 0.072849 0.984965 0.340318 0.196 Uiso 1 1 calc GR . . . .
C27 C -0.0293(10) 0.7548(8) 0.1853(5) 0.087(4) Uani 1 1 d . . . . .
C26 C -0.1746(10) 0.7085(11) 0.1816(5) 0.147(8) Uani 1 1 d . . . . .
H26A H -0.173554 0.662688 0.197500 0.221 Uiso 1 1 calc GR . . . .
H26B H -0.215809 0.696644 0.133048 0.221 Uiso 1 1 calc GR . . . .
H26C H -0.232337 0.735155 0.211834 0.221 Uiso 1 1 calc GR . . . .
C28 C 0.0025(13) 0.8044(9) 0.1381(6) 0.102(5) Uani 1 1 d . . . . .
H28 H -0.076109 0.807132 0.109498 0.122 Uiso 1 1 calc R . . . .
C29 C 0.1395(13) 0.8511(7) 0.1282(5) 0.080(3) Uani 1 1 d . . . . .
C30 C 0.1502(15) 0.8945(9) 0.0706(6) 0.121(5) Uani 1 1 d . . . . .
H30A H 0.215752 0.943528 0.086821 0.181 Uiso 1 1 calc GR . . . .
H30B H 0.055637 0.899988 0.057882 0.181 Uiso 1 1 calc GR . . . .
H30C H 0.186380 0.868370 0.029530 0.181 Uiso 1 1 calc GR . . . .
C10 C 0.3853(8) 0.7080(5) 0.1321(4) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.373017 0.728823 0.092330 0.059 Uiso 1 1 calc R . . . .
C9 C 0.4508(8) 0.6505(5) 0.1329(4) 0.052(2) Uani 1 1 d . . . . .
H9 H 0.492161 0.626682 0.094464 0.063 Uiso 1 1 calc R . . . .
C8 C 0.4447(8) 0.6344(4) 0.1989(4) 0.0420(17) Uani 1 1 d . . . . .
H8 H 0.478594 0.597104 0.214865 0.050 Uiso 1 1 calc R . . . .
C7 C 0.3788(7) 0.6840(4) 0.2375(3) 0.0366(16) Uani 1 1 d . . . . .
C6 C 0.3485(7) 0.7001(3) 0.3093(3) 0.0317(14) Uani 1 1 d . . . . .
H6 H 0.368878 0.672497 0.342428 0.038 Uiso 1 1 calc R . . . .
C42 C 0.5569(12) 0.6247(5) 0.9437(5) 0.068(3) Uani 1 1 d . . . . .
C43 C 0.6758(14) 0.6127(6) 0.9698(6) 0.083(3) Uani 1 1 d . . . . .
H43 H 0.662924 0.567317 0.985527 0.099 Uiso 1 1 calc R . . . .
C44 C 0.8129(14) 0.6556(6) 0.9773(5) 0.073(3) Uani 1 1 d . . . . .
C45 C 0.9414(16) 0.6345(7) 1.0031(6) 0.119(5) Uani 1 1 d . . . . .
H45A H 0.910135 0.590890 1.024474 0.179 Uiso 1 1 calc GR . . . .
H45B H 0.999457 0.675691 1.038047 0.179 Uiso 1 1 calc GR . . . .
H45C H 0.998346 0.622998 0.963499 0.179 Uiso 1 1 calc GR . . . .
C41 C 0.4119(13) 0.5686(7) 0.9384(6) 0.102(4) Uani 1 1 d . . . . .
H41A H 0.372756 0.572118 0.984653 0.153 Uiso 1 1 calc GR . . . .
H41B H 0.423374 0.518579 0.922434 0.153 Uiso 1 1 calc GR . . . .
H41C H 0.346576 0.579154 0.904868 0.153 Uiso 1 1 calc GR . . . .
C49 C 0.5267(10) 0.8582(5) 0.8968(6) 0.075(3) Uani 1 1 d . . . . .
C50 C 0.4451(14) 0.8903(7) 0.8489(9) 0.133(6) Uani 1 1 d . . . . .
H50A H 0.502732 0.938993 0.843809 0.199 Uiso 1 1 calc GR . . . .
H50B H 0.355475 0.895277 0.869014 0.199 Uiso 1 1 calc GR . . . .
H50C H 0.424166 0.857280 0.802691 0.199 Uiso 1 1 calc GR . . . .
C48 C 0.5292(12) 0.8820(6) 0.9693(6) 0.083(3) Uani 1 1 d . U . . .
H48 H 0.472575 0.915229 0.984738 0.099 Uiso 1 1 calc R . . . .
C47 C 0.6035(11) 0.8630(6) 1.0210(5) 0.068(2) Uani 1 1 d . U . . .
C46 C 0.5996(15) 0.8922(7) 1.0994(6) 0.135(7) Uani 1 1 d . . . . .
H46A H 0.669085 0.875886 1.125745 0.202 Uiso 1 1 calc GR . . . .
H46B H 0.503711 0.873039 1.114068 0.202 Uiso 1 1 calc GR . . . .
H46C H 0.623435 0.946389 1.108608 0.202 Uiso 1 1 calc GR . . . .
C36 C 0.5682(7) 0.6271(3) 0.7772(3) 0.0317(14) Uani 1 1 d . . . . .
H36 H 0.514613 0.655720 0.804953 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5026(7) 0.5568(4) 0.7346(3) 0.0333(15) Uani 1 1 d . . . . .
C52 C 1.0843(8) 0.6568(4) 0.6880(5) 0.056(2) Uani 1 1 d . . . . .
C51 C 1.2399(9) 0.6891(5) 0.7091(7) 0.087(4) Uani 1 1 d . . . . .
H51A H 1.280235 0.651748 0.724590 0.130 Uiso 1 1 calc GR . . . .
H51B H 1.252077 0.731870 0.747688 0.130 Uiso 1 1 calc GR . . . .
H51C H 1.289282 0.704853 0.668955 0.130 Uiso 1 1 calc GR . . . .
C53 C 1.0299(11) 0.6606(4) 0.6220(5) 0.060(3) Uani 1 1 d . . . . .
H53 H 1.098484 0.677256 0.590542 0.072 Uiso 1 1 calc R . . . .
C54 C 0.8902(10) 0.6434(4) 0.5972(4) 0.053(2) Uani 1 1 d . . . . .
C55 C 0.8504(12) 0.6602(5) 0.5269(4) 0.076(3) Uani 1 1 d . . . . .
H55A H 0.803986 0.613825 0.494530 0.113 Uiso 1 1 calc GR . . . .
H55B H 0.936866 0.685314 0.507201 0.113 Uiso 1 1 calc GR . . . .
H55C H 0.784761 0.692150 0.533667 0.113 Uiso 1 1 calc GR . . . .
C57 C 0.9289(7) 0.4523(4) 0.6779(5) 0.051(2) Uani 1 1 d . . . . .
C58 C 0.9431(8) 0.4462(4) 0.7471(5) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.996584 0.413186 0.756936 0.068 Uiso 1 1 calc R . . . .
C59 C 0.8875(8) 0.4834(4) 0.8048(5) 0.051(2) Uani 1 1 d . . . . .
C60 C 0.9031(9) 0.4655(5) 0.8745(5) 0.065(3) Uani 1 1 d . . . . .
H60A H 1.000439 0.489204 0.895254 0.098 Uiso 1 1 calc GR . . . .
H60B H 0.884303 0.411803 0.870011 0.098 Uiso 1 1 calc GR . . . .
H60C H 0.834828 0.483727 0.904841 0.098 Uiso 1 1 calc GR . . . .
C56 C 0.9829(8) 0.4014(4) 0.6226(5) 0.070(3) Uani 1 1 d . . . . .
H56A H 0.904642 0.373730 0.587651 0.105 Uiso 1 1 calc GR . . . .
H56B H 1.019943 0.366753 0.644531 0.105 Uiso 1 1 calc GR . . . .
H56C H 1.059455 0.430595 0.599578 0.105 Uiso 1 1 calc GR . . . .
C40 C 0.5121(7) 0.4603(4) 0.6574(4) 0.0389(16) Uani 1 1 d . . . . .
H40 H 0.547428 0.425688 0.625686 0.047 Uiso 1 1 calc R . . . .
C39 C 0.3689(8) 0.4545(4) 0.6681(4) 0.0472(19) Uani 1 1 d . . . . .
H39 H 0.290775 0.415511 0.645402 0.057 Uiso 1 1 calc R . . . .
C38 C 0.3599(8) 0.5151(4) 0.7173(4) 0.0449(18) Uani 1 1 d . . . . .
H38 H 0.276177 0.526224 0.735655 0.054 Uiso 1 1 calc R . . . .
C35 C 0.8818(7) 0.7596(3) 0.7914(3) 0.0293(14) Uani 1 1 d . . . . .
H35 H 0.916602 0.741786 0.747981 0.035 Uiso 1 1 calc R . . . .
C34 C 0.9464(7) 0.8309(4) 0.8324(4) 0.0365(16) Uani 1 1 d . . . . .
C33 C 1.0513(9) 0.8910(4) 0.8228(5) 0.056(2) Uani 1 1 d . . . . .
H33 H 1.109194 0.894003 0.784124 0.067 Uiso 1 1 calc R . . . .
C32 C 1.0558(10) 0.9460(5) 0.8807(5) 0.071(3) Uani 1 1 d . . . . .
H32 H 1.118058 0.994448 0.889551 0.086 Uiso 1 1 calc R . . . .
C31 C 0.9520(10) 0.9173(5) 0.9237(5) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.932443 0.943856 0.967237 0.073 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.030(4) . ?
Ru1 O2 2.004(4) . ?
Ru1 O3 2.010(4) . ?
Ru1 O4 2.009(4) . ?
Ru1 N2 2.056(5) . ?
Ru1 N1 2.014(5) . ?
Ru2 N3 2.054(6) . ?
Ru2 O6 1.991(5) . ?
Ru2 O5 2.037(6) . ?
Ru2 O7 2.005(5) . ?
Ru2 O8 2.029(5) . ?
Ru2 N4 2.000(6) . ?
Ru3 N6 2.050(5) . ?
Ru3 O9 2.045(6) . ?
Ru3 O10 1.986(6) . ?
Ru3 O12 2.002(6) . ?
Ru3 O11 2.038(5) . ?
Ru3 N5 1.980(6) . ?
Ru4 N7 2.067(5) . ?
Ru4 N8 1.995(5) . ?
Ru4 O13 2.043(5) . ?
Ru4 O14 1.996(5) . ?
Ru4 O15 2.012(5) . ?
Ru4 O16 1.999(5) . ?
O1 C12 1.267(8) . ?
O2 C14 1.267(7) . ?
O3 C17 1.275(8) . ?
O4 C19 1.269(8) . ?
N2 N3 1.423(7) . ?
N2 C5 1.296(8) . ?
N1 C4 1.388(8) . ?
N1 C1 1.333(8) . ?
N3 C6 1.300(8) . ?
O6 C24 1.287(9) . ?
N6 N7 1.405(7) . ?
N6 C35 1.316(8) . ?
N7 C36 1.308(8) . ?
N8 C37 1.360(8) . ?
N8 C40 1.338(8) . ?
O13 C52 1.285(10) . ?
O14 C54 1.285(9) . ?
O15 C57 1.256(10) . ?
O16 C59 1.295(9) . ?
C4 C5 1.417(9) . ?
C4 C3 1.395(9) . ?
C2 H2 0.9500 . ?
C2 C1 1.382(9) . ?
C2 C3 1.378(9) . ?
C1 H1 0.9500 . ?
O5 C22 1.318(13) . ?
O7 C27 1.278(11) . ?
O8 C29 1.216(11) . ?
N4 C10 1.339(9) . ?
N4 C7 1.384(9) . ?
O9 C42 1.268(10) . ?
O10 C44 1.327(11) . ?
O12 C49 1.270(10) . ?
O11 C47 1.345(11) . ?
N5 C34 1.399(9) . ?
N5 C31 1.330(10) . ?
C12 C11 1.503(9) . ?
C12 C13 1.390(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.404(9) . ?
C14 C15 1.505(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C16 1.505(9) . ?
C17 C18 1.394(10) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.378(10) . ?
C19 C20 1.513(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C3 H3 0.9500 . ?
C24 C25 1.505(13) . ?
C24 C23 1.350(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.369(15) . ?
C22 C21 1.536(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C27 C26 1.456(15) . ?
C27 C28 1.420(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.441(17) . ?
C29 C30 1.500(14) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.397(12) . ?
C9 H9 0.9500 . ?
C9 C8 1.371(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(10) . ?
C7 C6 1.425(9) . ?
C6 H6 0.9500 . ?
C42 C43 1.335(15) . ?
C42 C41 1.527(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(15) . ?
C44 C45 1.504(15) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C49 C50 1.511(16) . ?
C49 C48 1.394(14) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C47 1.375(14) . ?
C47 C46 1.527(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.422(9) . ?
C37 C38 1.411(10) . ?
C52 C51 1.496(12) . ?
C52 C53 1.397(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C53 H53 0.9500 . ?
C53 C54 1.366(13) . ?
C54 C55 1.521(12) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 C58 1.378(12) . ?
C57 C56 1.503(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.404(12) . ?
C59 C60 1.470(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C39 1.388(10) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(11) . ?
C38 H38 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.423(9) . ?
C34 C33 1.373(11) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.394(12) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 N2 96.71(19) . . ?
O2 Ru1 O1 90.91(17) . . ?
O2 Ru1 O3 178.57(17) . . ?
O2 Ru1 O4 86.64(17) . . ?
O2 Ru1 N2 90.23(18) . . ?
O2 Ru1 N1 88.24(18) . . ?
O3 Ru1 O1 87.87(17) . . ?
O3 Ru1 N2 90.67(18) . . ?
O3 Ru1 N1 93.03(19) . . ?
O4 Ru1 O1 89.60(18) . . ?
O4 Ru1 O3 92.60(17) . . ?
O4 Ru1 N2 173.00(19) . . ?
O4 Ru1 N1 94.7(2) . . ?
N1 Ru1 O1 175.57(19) . . ?
N1 Ru1 N2 79.0(2) . . ?
O6 Ru2 N3 90.3(2) . . ?
O6 Ru2 O5 90.6(3) . . ?
O6 Ru2 O7 178.6(2) . . ?
O6 Ru2 O8 87.5(2) . . ?
O6 Ru2 N4 87.3(2) . . ?
O5 Ru2 N3 99.1(2) . . ?
O7 Ru2 N3 88.4(2) . . ?
O7 Ru2 O5 89.1(3) . . ?
O7 Ru2 O8 93.8(3) . . ?
O8 Ru2 N3 173.3(2) . . ?
O8 Ru2 O5 87.3(2) . . ?
N4 Ru2 N3 78.9(2) . . ?
N4 Ru2 O5 177.1(2) . . ?
N4 Ru2 O7 93.0(2) . . ?
N4 Ru2 O8 94.7(2) . . ?
O9 Ru3 N6 96.9(2) . . ?
O10 Ru3 N6 89.3(2) . . ?
O10 Ru3 O9 91.1(3) . . ?
O10 Ru3 O12 177.7(2) . . ?
O10 Ru3 O11 88.0(3) . . ?
O12 Ru3 N6 88.9(2) . . ?
O12 Ru3 O9 87.8(2) . . ?
O12 Ru3 O11 94.0(3) . . ?
O11 Ru3 N6 174.1(2) . . ?
O11 Ru3 O9 88.4(2) . . ?
N5 Ru3 N6 79.8(2) . . ?
N5 Ru3 O9 175.3(2) . . ?
N5 Ru3 O10 92.2(3) . . ?
N5 Ru3 O12 88.9(2) . . ?
N5 Ru3 O11 95.1(2) . . ?
N8 Ru4 N7 78.8(2) . . ?
N8 Ru4 O13 178.1(2) . . ?
N8 Ru4 O14 88.2(2) . . ?
N8 Ru4 O15 94.7(2) . . ?
N8 Ru4 O16 92.7(2) . . ?
O13 Ru4 N7 99.38(19) . . ?
O14 Ru4 N7 92.46(19) . . ?
O14 Ru4 O13 91.6(2) . . ?
O14 Ru4 O15 86.6(2) . . ?
O14 Ru4 O16 179.1(2) . . ?
O15 Ru4 N7 173.4(2) . . ?
O15 Ru4 O13 87.18(19) . . ?
O16 Ru4 N7 87.83(19) . . ?
O16 Ru4 O13 87.5(2) . . ?
O16 Ru4 O15 93.2(2) . . ?
C12 O1 Ru1 125.2(4) . . ?
C14 O2 Ru1 124.6(4) . . ?
C17 O3 Ru1 122.7(4) . . ?
C19 O4 Ru1 123.0(4) . . ?
N3 N2 Ru1 127.4(4) . . ?
C5 N2 Ru1 114.9(4) . . ?
C5 N2 N3 117.2(5) . . ?
C4 N1 Ru1 114.1(4) . . ?
C1 N1 Ru1 139.3(5) . . ?
C1 N1 C4 106.5(5) . . ?
N2 N3 Ru2 128.2(4) . . ?
C6 N3 Ru2 115.8(4) . . ?
C6 N3 N2 115.6(5) . . ?
C24 O6 Ru2 125.0(6) . . ?
N7 N6 Ru3 129.4(4) . . ?
C35 N6 Ru3 114.8(4) . . ?
C35 N6 N7 115.8(5) . . ?
N6 N7 Ru4 129.6(4) . . ?
C36 N7 Ru4 114.6(4) . . ?
C36 N7 N6 115.8(5) . . ?
C37 N8 Ru4 115.1(4) . . ?
C40 N8 Ru4 137.8(5) . . ?
C40 N8 C37 107.0(6) . . ?
C52 O13 Ru4 122.0(6) . . ?
C54 O14 Ru4 123.7(6) . . ?
C57 O15 Ru4 123.2(6) . . ?
C59 O16 Ru4 122.7(5) . . ?
N1 C4 C5 114.7(6) . . ?
N1 C4 C3 109.2(6) . . ?
C3 C4 C5 136.1(6) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
C3 C2 C1 107.5(6) . . ?
N1 C1 C2 110.7(6) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C22 O5 Ru2 121.7(7) . . ?
C27 O7 Ru2 122.9(7) . . ?
C29 O8 Ru2 124.8(8) . . ?
C10 N4 Ru2 139.0(6) . . ?
C10 N4 C7 106.2(6) . . ?
C7 N4 Ru2 114.5(4) . . ?
C42 O9 Ru3 125.2(7) . . ?
C44 O10 Ru3 124.1(7) . . ?
C49 O12 Ru3 124.8(7) . . ?
C47 O11 Ru3 120.5(6) . . ?
C34 N5 Ru3 114.7(4) . . ?
C31 N5 Ru3 139.6(6) . . ?
C31 N5 C34 105.6(7) . . ?
O1 C12 C11 115.1(6) . . ?
O1 C12 C13 125.9(6) . . ?
C13 C12 C11 119.0(6) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C13 H13 117.4 . . ?
C12 C13 C14 125.2(6) . . ?
C14 C13 H13 117.4 . . ?
O2 C14 C13 126.5(6) . . ?
O2 C14 C15 114.7(6) . . ?
C13 C14 C15 118.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C17 C16 113.9(6) . . ?
O3 C17 C18 126.2(6) . . ?
C18 C17 C16 119.8(6) . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C18 H18 116.7 . . ?
C19 C18 C17 126.6(6) . . ?
C19 C18 H18 116.7 . . ?
O4 C19 C18 126.5(6) . . ?
O4 C19 C20 113.9(6) . . ?
C18 C19 C20 119.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C5 C4 117.0(6) . . ?
N2 C5 H5 121.5 . . ?
C4 C5 H5 121.5 . . ?
C4 C3 H3 127.0 . . ?
C2 C3 C4 106.1(6) . . ?
C2 C3 H3 127.0 . . ?
O6 C24 C25 114.5(9) . . ?
O6 C24 C23 126.1(9) . . ?
C23 C24 C25 119.4(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C23 H23 116.8 . . ?
C24 C23 C22 126.4(10) . . ?
C22 C23 H23 116.8 . . ?
O5 C22 C23 126.7(9) . . ?
O5 C22 C21 109.4(12) . . ?
C23 C22 C21 123.9(12) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C27 C26 117.2(12) . . ?
O7 C27 C28 124.9(10) . . ?
C28 C27 C26 117.8(10) . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C28 H28 116.1 . . ?
C27 C28 C29 127.8(9) . . ?
C29 C28 H28 116.1 . . ?
O8 C29 C28 124.4(10) . . ?
O8 C29 C30 116.9(12) . . ?
C28 C29 C30 118.7(11) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C10 H10 125.1 . . ?
N4 C10 C9 109.8(7) . . ?
C9 C10 H10 125.1 . . ?
C10 C9 H9 126.0 . . ?
C8 C9 C10 107.9(7) . . ?
C8 C9 H9 126.0 . . ?
C9 C8 H8 127.1 . . ?
C9 C8 C7 105.8(7) . . ?
C7 C8 H8 127.1 . . ?
N4 C7 C8 110.3(6) . . ?
N4 C7 C6 115.2(6) . . ?
C8 C7 C6 134.4(7) . . ?
N3 C6 C7 115.6(6) . . ?
N3 C6 H6 122.2 . . ?
C7 C6 H6 122.2 . . ?
O9 C42 C43 124.2(10) . . ?
O9 C42 C41 113.4(10) . . ?
C43 C42 C41 122.3(9) . . ?
C42 C43 H43 115.0 . . ?
C42 C43 C44 130.1(9) . . ?
C44 C43 H43 115.0 . . ?
O10 C44 C43 124.6(9) . . ?
O10 C44 C45 109.6(11) . . ?
C43 C44 C45 125.7(10) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O12 C49 C50 115.2(10) . . ?
O12 C49 C48 125.7(10) . . ?
C48 C49 C50 119.1(10) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C48 H48 116.1 . . ?
C47 C48 C49 127.8(11) . . ?
C47 C48 H48 116.1 . . ?
O11 C47 C48 126.7(9) . . ?
O11 C47 C46 109.1(10) . . ?
C48 C47 C46 124.0(11) . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C36 H36 122.1 . . ?
N7 C36 C37 115.8(6) . . ?
C37 C36 H36 122.1 . . ?
N8 C37 C36 115.6(6) . . ?
N8 C37 C38 110.1(6) . . ?
C38 C37 C36 134.2(7) . . ?
O13 C52 C51 115.0(9) . . ?
O13 C52 C53 125.1(7) . . ?
C53 C52 C51 119.7(8) . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C53 H53 116.0 . . ?
C54 C53 C52 128.1(7) . . ?
C54 C53 H53 116.0 . . ?
O14 C54 C53 125.2(8) . . ?
O14 C54 C55 114.3(8) . . ?
C53 C54 C55 120.5(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O15 C57 C58 126.4(7) . . ?
O15 C57 C56 114.5(9) . . ?
C58 C57 C56 119.1(8) . . ?
C57 C58 H58 116.4 . . ?
C57 C58 C59 127.3(7) . . ?
C59 C58 H58 116.4 . . ?
O16 C59 C58 125.3(7) . . ?
O16 C59 C60 114.8(8) . . ?
C58 C59 C60 119.9(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C57 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N8 C40 H40 125.0 . . ?
N8 C40 C39 110.0(7) . . ?
C39 C40 H40 125.0 . . ?
C40 C39 H39 126.0 . . ?
C38 C39 C40 108.1(7) . . ?
C38 C39 H39 126.0 . . ?
C37 C38 H38 127.6 . . ?
C39 C38 C37 104.8(7) . . ?
C39 C38 H38 127.6 . . ?
N6 C35 H35 122.0 . . ?
N6 C35 C34 116.1(6) . . ?
C34 C35 H35 122.0 . . ?
N5 C34 C35 114.6(6) . . ?
C33 C34 N5 110.3(6) . . ?
C33 C34 C35 134.9(7) . . ?
C34 C33 H33 126.9 . . ?
C34 C33 C32 106.2(8) . . ?
C32 C33 H33 126.9 . . ?
C33 C32 H32 126.4 . . ?
C33 C32 C31 107.2(7) . . ?
C31 C32 H32 126.4 . . ?
N5 C31 C32 110.7(7) . . ?
N5 C31 H31 124.6 . . ?
C32 C31 H31 124.6 . . ?

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
_geom_torsion_publ_flag
Ru1 O1 C12 C11 -178.8(4) . . . . ?
Ru1 O1 C12 C13 2.3(9) . . . . ?
Ru1 O2 C14 C13 13.7(9) . . . . ?
Ru1 O2 C14 C15 -168.6(4) . . . . ?
Ru1 O3 C17 C16 -175.7(4) . . . . ?
Ru1 O3 C17 C18 8.1(9) . . . . ?
Ru1 O4 C19 C18 -7.9(10) . . . . ?
Ru1 O4 C19 C20 175.6(5) . . . . ?
Ru1 N2 N3 Ru2 -131.1(4) . . . . ?
Ru1 N2 N3 C6 42.3(7) . . . . ?
Ru1 N2 C5 C4 -5.8(7) . . . . ?
Ru1 N1 C4 C5 1.3(7) . . . . ?
Ru1 N1 C4 C3 -177.8(4) . . . . ?
Ru1 N1 C1 C2 177.1(5) . . . . ?
Ru2 N3 C6 C7 -2.0(7) . . . . ?
Ru2 O6 C24 C25 -168.7(5) . . . . ?
Ru2 O6 C24 C23 12.3(12) . . . . ?
Ru2 O5 C22 C23 -12.2(13) . . . . ?
Ru2 O5 C22 C21 168.6(7) . . . . ?
Ru2 O7 C27 C26 -175.7(8) . . . . ?
Ru2 O7 C27 C28 6.0(15) . . . . ?
Ru2 O8 C29 C28 -5.7(14) . . . . ?
Ru2 O8 C29 C30 175.9(7) . . . . ?
Ru2 N4 C10 C9 171.8(6) . . . . ?
Ru2 N4 C7 C8 -174.8(4) . . . . ?
Ru2 N4 C7 C6 2.1(7) . . . . ?
Ru3 N6 N7 Ru4 -139.3(4) . . . . ?
Ru3 N6 N7 C36 37.5(7) . . . . ?
Ru3 N6 C35 C34 -3.2(7) . . . . ?
Ru3 O9 C42 C43 10.2(13) . . . . ?
Ru3 O9 C42 C41 -173.2(6) . . . . ?
Ru3 O10 C44 C43 -1.0(13) . . . . ?
Ru3 O10 C44 C45 175.0(7) . . . . ?
Ru3 O12 C49 C50 172.7(8) . . . . ?
Ru3 O12 C49 C48 -6.7(15) . . . . ?
Ru3 O11 C47 C48 -7.6(14) . . . . ?
Ru3 O11 C47 C46 176.6(6) . . . . ?
Ru3 N5 C34 C35 1.2(7) . . . . ?
Ru3 N5 C34 C33 176.9(5) . . . . ?
Ru3 N5 C31 C32 -175.9(7) . . . . ?
Ru4 N7 C36 C37 -3.7(7) . . . . ?
Ru4 N8 C37 C36 2.4(7) . . . . ?
Ru4 N8 C37 C38 179.3(4) . . . . ?
Ru4 N8 C40 C39 -178.0(5) . . . . ?
Ru4 O13 C52 C51 -172.9(5) . . . . ?
Ru4 O13 C52 C53 12.0(10) . . . . ?
Ru4 O14 C54 C53 -12.8(10) . . . . ?
Ru4 O14 C54 C55 170.6(5) . . . . ?
Ru4 O15 C57 C58 9.7(10) . . . . ?
Ru4 O15 C57 C56 -174.3(5) . . . . ?
Ru4 O16 C59 C58 -6.4(10) . . . . ?
Ru4 O16 C59 C60 174.3(5) . . . . ?
O1 C12 C13 C14 -7.8(11) . . . . ?
O3 C17 C18 C19 5.2(12) . . . . ?
N2 N3 C6 C7 -176.3(5) . . . . ?
N1 C4 C5 N2 3.1(8) . . . . ?
N1 C4 C3 C2 0.1(7) . . . . ?
N3 N2 C5 C4 -178.3(5) . . . . ?
O6 C24 C23 C22 1.4(16) . . . . ?
N6 N7 C36 C37 179.0(5) . . . . ?
N6 C35 C34 N5 1.4(9) . . . . ?
N6 C35 C34 C33 -172.9(8) . . . . ?
N7 N6 C35 C34 179.2(5) . . . . ?
N7 C36 C37 N8 0.9(9) . . . . ?
N7 C36 C37 C38 -175.0(7) . . . . ?
N8 C37 C38 C39 -1.5(8) . . . . ?
N8 C40 C39 C38 0.5(9) . . . . ?
O13 C52 C53 C54 4.3(13) . . . . ?
O15 C57 C58 C59 2.5(13) . . . . ?
C4 N1 C1 C2 1.8(7) . . . . ?
C1 N1 C4 C5 177.9(6) . . . . ?
C1 N1 C4 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
O7 C27 C28 C29 3(2) . . . . ?
N4 C10 C9 C8 1.7(9) . . . . ?
N4 C7 C6 N3 -0.1(8) . . . . ?
O9 C42 C43 C44 -4.9(19) . . . . ?
O12 C49 C48 C47 3.6(19) . . . . ?
N5 C34 C33 C32 0.4(10) . . . . ?
C12 C13 C14 O2 -1.1(11) . . . . ?
C12 C13 C14 C15 -178.8(6) . . . . ?
C11 C12 C13 C14 173.4(7) . . . . ?
C17 C18 C19 O4 -5.4(13) . . . . ?
C17 C18 C19 C20 170.9(7) . . . . ?
C16 C17 C18 C19 -170.7(7) . . . . ?
C5 N2 N3 Ru2 40.4(7) . . . . ?
C5 N2 N3 C6 -146.2(6) . . . . ?
C5 C4 C3 C2 -178.7(8) . . . . ?
C3 C4 C5 N2 -178.2(7) . . . . ?
C3 C2 C1 N1 -1.8(8) . . . . ?
C24 C23 C22 O5 -1.0(17) . . . . ?
C24 C23 C22 C21 178.2(10) . . . . ?
C25 C24 C23 C22 -177.6(9) . . . . ?
C27 C28 C29 O8 -3.6(19) . . . . ?
C27 C28 C29 C30 174.7(12) . . . . ?
C26 C27 C28 C29 -174.9(12) . . . . ?
C10 N4 C7 C8 0.1(8) . . . . ?
C10 N4 C7 C6 177.0(6) . . . . ?
C10 C9 C8 C7 -1.5(8) . . . . ?
C9 C8 C7 N4 0.9(8) . . . . ?
C9 C8 C7 C6 -175.2(7) . . . . ?
C8 C7 C6 N3 175.9(7) . . . . ?
C7 N4 C10 C9 -1.1(8) . . . . ?
C42 C43 C44 O10 -0.4(19) . . . . ?
C42 C43 C44 C45 -175.7(12) . . . . ?
C41 C42 C43 C44 178.8(10) . . . . ?
C49 C48 C47 O11 4.6(19) . . . . ?
C49 C48 C47 C46 179.9(11) . . . . ?
C50 C49 C48 C47 -175.8(11) . . . . ?
C36 C37 C38 C39 174.6(7) . . . . ?
C37 N8 C40 C39 -1.5(8) . . . . ?
C52 C53 C54 O14 -4.1(13) . . . . ?
C52 C53 C54 C55 172.3(8) . . . . ?
C51 C52 C53 C54 -170.6(8) . . . . ?
C57 C58 C59 O16 -4.4(13) . . . . ?
C57 C58 C59 C60 174.9(7) . . . . ?
C56 C57 C58 C59 -173.3(7) . . . . ?
C40 N8 C37 C36 -175.0(6) . . . . ?
C40 N8 C37 C38 1.9(8) . . . . ?
C40 C39 C38 C37 0.6(8) . . . . ?
C35 N6 N7 Ru4 37.8(7) . . . . ?
C35 N6 N7 C36 -145.3(6) . . . . ?
C35 C34 C33 C32 174.9(8) . . . . ?
C34 N5 C31 C32 0.2(10) . . . . ?
C34 C33 C32 C31 -0.3(11) . . . . ?
C33 C32 C31 N5 0.0(12) . . . . ?
C31 N5 C34 C35 -176.1(7) . . . . ?
C31 N5 C34 C33 -0.4(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.072 -0.013 0.223 41.5 1.5 ?
2 0.000 0.000 0.500 14.5 0.6 ?
3 -0.072 0.013 0.777 41.5 1.5 ?
4 -0.209 0.287 0.092 64.3 10.2 ?
5 0.209 0.713 0.908 64.3 11.0 ?
6 0.204 0.463 0.833 7.2 0.1 ?
7 0.796 0.537 0.167 7.2 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 2079991'
loop_
_audit_author_name
_audit_author_address
'Maya kumari '
;IIT Bombay
India
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;

_audit_creation_date             2019-12-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 N8 Ru, Cl O4'
_chemical_formula_sum            'C27 H22 Cl N8 O4 Ru'
_chemical_formula_weight         659.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNORu1
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3715(7)
_cell_length_b                   12.8604(10)
_cell_length_c                   14.0731(10)
_cell_angle_alpha                65.971(7)
_cell_angle_beta                 75.515(6)
_cell_angle_gamma                85.018(6)
_cell_volume                     1499.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10626
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.3450
_cell_measurement_theta_min      2.2620
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.062
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22114
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.209
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  70.00   1.00    5.00    --  -20.00   0.00-180.00  140
  2  ω    -98.00  19.00   1.00    5.00    --  -20.00 -72.00  36.00  117
  3  ω    -70.00  10.00   1.00    5.00    --  -20.00 -72.00-180.00   80
  4  ω    -53.00   0.00   1.00    5.00    --  -20.00  72.00 -36.00   53
  5  ω    -35.00  -5.00   1.00    5.00    --  -20.00 -72.00 108.00   30
  6  ω    -59.00  70.00   1.00    5.00    --  -20.00  72.00-180.00  129
  7  ω    -98.00 -89.00   1.00    5.00    --  -20.00 -72.00-108.00    9
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0724635000
_diffrn_orient_matrix_UB_12      -0.0153411000
_diffrn_orient_matrix_UB_13      0.0324007000
_diffrn_orient_matrix_UB_21      -0.0173688000
_diffrn_orient_matrix_UB_22      0.0584297000
_diffrn_orient_matrix_UB_23      -0.0144672000
_diffrn_orient_matrix_UB_31      -0.0236494000
_diffrn_orient_matrix_UB_32      0.0006674000
_diffrn_orient_matrix_UB_33      -0.0443457000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7193
_reflns_number_total             8746
_reflns_odcompleteness_completeness 89.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.14
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.157
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         8746
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+1.0278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C26(H26), C3(H3), C7(H7), C15(H15), C24(H24), C13(H13), C16(H16),
 C8(H8), C2(H2), C5(H5), C25(H25), C14(H14), C1(H1), C20(H20), C9(H9), C11(H11),
  C18(H18), C10(H10), C22(H22), C21(H21), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.44167(2) 0.61088(2) 0.80708(2) 0.01662(8) Uani 1 1 d . . . . .
Cl1 Cl 0.20890(9) 0.85770(7) 1.10466(7) 0.02881(17) Uani 1 1 d . . . . .
N3 N 0.2185(3) 0.6082(2) 0.85748(19) 0.0178(5) Uani 1 1 d . . . . .
N4 N 0.1428(3) 0.5185(2) 0.8811(2) 0.0222(5) Uani 1 1 d . . . . .
N8 N 0.4954(3) 0.7661(2) 0.79436(19) 0.0190(5) Uani 1 1 d . . . . .
N5 N 0.3781(3) 0.4506(2) 0.83191(19) 0.0191(5) Uani 1 1 d . . . . .
N6 N 0.4100(3) 0.7170(2) 0.66269(18) 0.0187(5) Uani 1 1 d . . . . .
O1 O 0.2702(3) 0.7634(2) 1.0809(2) 0.0427(7) Uani 1 1 d . . . . .
N7 N 0.4441(3) 0.8232(2) 0.6263(2) 0.0246(6) Uani 1 1 d . . . . .
N1 N 0.6564(3) 0.5895(2) 0.74084(19) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.5321(3) 0.5178(2) 0.94518(18) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.2385(4) 0.8481(3) 1.2029(2) 0.0513(8) Uani 1 1 d . . . . .
C12 C 0.2323(3) 0.4276(3) 0.8766(2) 0.0217(6) Uani 1 1 d . . . . .
C27 C 0.5347(3) 0.7941(3) 0.8669(2) 0.0226(6) Uani 1 1 d . . . . .
H27 H 0.538789 0.735842 0.934575 0.027 Uiso 1 1 calc R . . . .
C26 C 0.5691(4) 0.9042(3) 0.8460(3) 0.0265(7) Uani 1 1 d . . . . .
H26 H 0.595044 0.921299 0.899195 0.032 Uiso 1 1 calc R . . . .
C4 C 0.7361(3) 0.5189(3) 0.8110(2) 0.0203(6) Uani 1 1 d . . . . .
O3 O 0.0547(4) 0.8611(4) 1.1134(3) 0.0747(12) Uani 1 1 d . . . . .
C3 C 0.8714(3) 0.4951(3) 0.7542(3) 0.0252(6) Uani 1 1 d . . . . .
H3 H 0.946379 0.447366 0.783307 0.030 Uiso 1 1 calc R . . . .
O4 O 0.2766(5) 0.9598(3) 1.0213(3) 0.0769(12) Uani 1 1 d . . . . .
C7 C 0.1565(3) 0.7887(3) 0.8759(2) 0.0230(6) Uani 1 1 d . . . . .
H7 H 0.235307 0.779385 0.909812 0.028 Uiso 1 1 calc R . . . .
C15 C 0.4064(4) 0.2539(3) 0.8608(3) 0.0309(7) Uani 1 1 d . . . . .
H15 H 0.469954 0.193854 0.855166 0.037 Uiso 1 1 calc R . . . .
C23 C 0.4918(4) 0.8512(3) 0.6982(2) 0.0234(6) Uani 1 1 d . . . . .
C24 C 0.5272(4) 0.9638(3) 0.6712(3) 0.0310(7) Uani 1 1 d . . . . .
H24 H 0.525063 1.020909 0.602568 0.037 Uiso 1 1 calc R . . . .
C13 C 0.1690(4) 0.3210(3) 0.9126(3) 0.0302(7) Uani 1 1 d . . . . .
H13 H 0.065873 0.309052 0.941982 0.036 Uiso 1 1 calc R . . . .
C16 C 0.4636(4) 0.3631(3) 0.8241(3) 0.0256(6) Uani 1 1 d . . . . .
H16 H 0.566034 0.376657 0.792569 0.031 Uiso 1 1 calc R . . . .
C8 C 0.0681(4) 0.8837(3) 0.8603(3) 0.0286(7) Uani 1 1 d . . . . .
H8 H 0.083702 0.938465 0.886117 0.034 Uiso 1 1 calc R . . . .
C6 C 0.1285(3) 0.7076(2) 0.8412(2) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.8731(4) 0.5556(3) 0.6464(3) 0.0278(7) Uani 1 1 d . . . . .
H2 H 0.950962 0.558276 0.587291 0.033 Uiso 1 1 calc R . . . .
C5 C 0.6666(3) 0.4835(2) 0.9200(2) 0.0197(6) Uani 1 1 d . . . . .
H5 H 0.715475 0.436239 0.973752 0.024 Uiso 1 1 calc R . . . .
C25 C 0.5657(4) 0.9901(3) 0.7475(3) 0.0327(8) Uani 1 1 d . . . . .
H25 H 0.589691 1.066400 0.732500 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2583(4) 0.2325(3) 0.9051(3) 0.0323(8) Uani 1 1 d . . . . .
H14 H 0.218179 0.158120 0.929996 0.039 Uiso 1 1 calc R . . . .
C17 C 0.3502(4) 0.6912(3) 0.5905(2) 0.0259(7) Uani 1 1 d . . . . .
C1 C 0.7389(4) 0.6119(3) 0.6413(2) 0.0252(6) Uani 1 1 d . . . . .
H1 H 0.710181 0.658905 0.577096 0.030 Uiso 1 1 calc R . . . .
C20 C 0.2453(5) 0.6477(4) 0.4443(3) 0.0460(11) Uani 1 1 d . . . . .
H20 H 0.217353 0.633852 0.389985 0.055 Uiso 1 1 calc R . . . .
C9 C -0.0431(4) 0.8985(3) 0.8071(3) 0.0342(8) Uani 1 1 d . . . . .
H9 H -0.102517 0.964252 0.795458 0.041 Uiso 1 1 calc R . . . .
C11 C 0.0159(4) 0.7219(3) 0.7883(3) 0.0267(7) Uani 1 1 d . . . . .
H11 H -0.002383 0.665994 0.764620 0.032 Uiso 1 1 calc R . . . .
C18 C 0.3705(5) 0.5881(3) 0.5852(3) 0.0362(8) Uani 1 1 d . . . . .
H18 H 0.421457 0.530362 0.631380 0.043 Uiso 1 1 calc R . . . .
C10 C -0.0680(4) 0.8180(3) 0.7710(3) 0.0338(8) Uani 1 1 d . . . . .
H10 H -0.143693 0.829280 0.733944 0.041 Uiso 1 1 calc R . . . .
C22 C 0.2656(4) 0.7748(3) 0.5276(3) 0.0371(8) Uani 1 1 d . . . . .
H22 H 0.245408 0.844921 0.535485 0.045 Uiso 1 1 calc R . . . .
C21 C 0.2123(5) 0.7522(4) 0.4537(3) 0.0450(10) Uani 1 1 d . . . . .
H21 H 0.154685 0.806587 0.410438 0.054 Uiso 1 1 calc R . . . .
C19 C 0.3155(5) 0.5678(3) 0.5108(3) 0.0450(10) Uani 1 1 d . . . . .
H19 H 0.328417 0.495123 0.507610 0.054 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.032(2) . ?
Ru1 N8 2.027(2) . ?
Ru1 N5 2.061(2) . ?
Ru1 N6 2.013(2) . ?
Ru1 N1 2.042(2) . ?
Ru1 N2 2.164(2) . ?
Cl1 O1 1.423(2) . ?
Cl1 O2 1.432(3) . ?
Cl1 O3 1.418(3) . ?
Cl1 O4 1.422(3) . ?
N3 N4 1.288(3) . ?
N3 C6 1.439(4) . ?
N4 C12 1.391(4) . ?
N8 C27 1.348(4) . ?
N8 C23 1.356(4) . ?
N5 C12 1.356(4) . ?
N5 C16 1.349(4) . ?
N6 N7 1.286(3) . ?
N6 C17 1.431(4) . ?
N7 C23 1.379(4) . ?
N1 C4 1.371(4) . ?
N1 C1 1.346(4) . ?
N2 N2 1.400(4) 2_667 ?
N2 C5 1.310(4) . ?
C12 C13 1.384(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.374(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(5) . ?
C4 C3 1.402(4) . ?
C4 C5 1.402(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(4) . ?
C7 C6 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C15 C14 1.373(5) . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(5) . ?
C16 H16 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.386(5) . ?
C6 C11 1.395(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.399(5) . ?
C5 H5 0.9500 . ?
C25 H25 0.9500 . ?
C14 H14 0.9500 . ?
C17 C18 1.353(5) . ?
C17 C22 1.413(5) . ?
C1 H1 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.404(6) . ?
C20 C19 1.332(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.374(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(5) . ?
C10 H10 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.396(5) . ?
C21 H21 0.9500 . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ru1 N5 75.46(10) . . ?
N3 Ru1 N1 166.77(9) . . ?
N3 Ru1 N2 108.25(9) . . ?
N8 Ru1 N3 101.91(10) . . ?
N8 Ru1 N5 175.59(9) . . ?
N8 Ru1 N1 89.67(10) . . ?
N8 Ru1 N2 94.48(9) . . ?
N5 Ru1 N2 83.11(9) . . ?
N6 Ru1 N3 85.54(10) . . ?
N6 Ru1 N8 76.49(10) . . ?
N6 Ru1 N5 106.63(10) . . ?
N6 Ru1 N1 91.06(10) . . ?
N6 Ru1 N2 165.01(10) . . ?
N1 Ru1 N5 93.36(10) . . ?
N1 Ru1 N2 76.77(9) . . ?
O1 Cl1 O2 109.47(17) . . ?
O3 Cl1 O1 110.2(2) . . ?
O3 Cl1 O2 109.9(2) . . ?
O3 Cl1 O4 109.6(3) . . ?
O4 Cl1 O1 109.0(2) . . ?
O4 Cl1 O2 108.6(2) . . ?
N4 N3 Ru1 120.62(19) . . ?
N4 N3 C6 112.1(2) . . ?
C6 N3 Ru1 124.90(19) . . ?
N3 N4 C12 112.1(3) . . ?
C27 N8 Ru1 128.9(2) . . ?
C27 N8 C23 117.4(3) . . ?
C23 N8 Ru1 113.64(19) . . ?
C12 N5 Ru1 113.62(19) . . ?
C16 N5 Ru1 128.7(2) . . ?
C16 N5 C12 117.0(3) . . ?
N7 N6 Ru1 119.45(19) . . ?
N7 N6 C17 112.1(2) . . ?
C17 N6 Ru1 128.40(19) . . ?
N6 N7 C23 112.9(2) . . ?
C4 N1 Ru1 115.66(19) . . ?
C1 N1 Ru1 136.0(2) . . ?
C1 N1 C4 107.3(3) . . ?
N2 N2 Ru1 131.0(2) 2_667 . ?
C5 N2 Ru1 112.94(18) . . ?
C5 N2 N2 115.9(3) . 2_667 ?
N5 C12 N4 117.2(3) . . ?
N5 C12 C13 123.4(3) . . ?
C13 C12 N4 119.4(3) . . ?
N8 C27 H27 119.0 . . ?
N8 C27 C26 122.1(3) . . ?
C26 C27 H27 119.0 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
N1 C4 C3 109.8(3) . . ?
N1 C4 C5 115.9(3) . . ?
C5 C4 C3 134.3(3) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 C4 105.8(3) . . ?
C2 C3 H3 127.1 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.1(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
N8 C23 N7 117.2(3) . . ?
N8 C23 C24 123.5(3) . . ?
N7 C23 C24 119.2(3) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 C23 117.8(3) . . ?
C25 C24 H24 121.1 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
N5 C16 C15 122.1(3) . . ?
N5 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C6 N3 119.8(3) . . ?
C7 C6 C11 121.0(3) . . ?
C11 C6 N3 119.2(3) . . ?
C3 C2 H2 126.4 . . ?
C3 C2 C1 107.2(3) . . ?
C1 C2 H2 126.4 . . ?
N2 C5 C4 117.8(3) . . ?
N2 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C26 C25 C24 119.2(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C18 C17 N6 120.7(3) . . ?
C18 C17 C22 121.0(3) . . ?
C22 C17 N6 118.3(3) . . ?
N1 C1 C2 109.9(3) . . ?
N1 C1 H1 125.1 . . ?
C2 C1 H1 125.1 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C6 C11 H11 120.5 . . ?
C10 C11 C6 119.0(3) . . ?
C10 C11 H11 120.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C17 C22 H22 120.7 . . ?
C21 C22 C17 118.6(4) . . ?
C21 C22 H22 120.7 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C19 C18 121.7(4) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.299
_oxdiff_exptl_absorpt_empirical_full_min 0.837
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2079989'
loop_
_audit_author_name
_audit_author_address
'Maya kumari'
;IIT Bombay
India
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H40 N12 Ru2, 2(Cl O4), C H2 Cl2'
_chemical_formula_sum            'C51 H42 Cl4 N12 O8 Ru2'
_chemical_formula_weight         1294.90
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.8250(3)
_cell_length_b                   14.1090(3)
_cell_length_c                   14.5097(3)
_cell_angle_alpha                82.406(2)
_cell_angle_beta                 87.564(2)
_cell_angle_gamma                73.395(2)
_cell_volume                     2688.37(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    39045
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.2510
_cell_measurement_theta_min      2.0020
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            52304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.095
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   1.00    8.00    --  -20.00   0.00 -36.00  135
  2  ω   -110.00  19.00   1.00    8.00    --  -20.00 -72.00 -36.00  129
  3  ω    -71.00  19.00   1.00    8.00    --  -20.00 -72.00 108.00   90
  4  ω    -39.00  19.00   1.00    8.00    --  -20.00 -72.00-180.00   58
  5  ω    -39.00  -9.00   1.00    8.00    --  -20.00 -72.00  36.00   30
  6  ω    -30.00   0.00   1.00    8.00    --  -20.00  72.00-108.00   30
  7  ω   -110.00  53.00   1.00    8.00    --  -20.00   0.00-180.00  163
  8  ω    -59.00  31.00   1.00    8.00    --  -20.00  72.00-180.00   90
  9  ω    -62.00  19.00   1.00    8.00    --  -20.00 -72.00-108.00   81
 10  ω    -44.00  -8.00   1.00    8.00    --  -20.00  72.00  36.00   36
 11  ω    -58.00  -4.00   1.00    8.00    --  -20.00  72.00 108.00   54
 12  ω    -79.00  44.00   1.00    8.00    --  -20.00   0.00-108.00  123
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0470863000
_diffrn_orient_matrix_UB_12      0.0321902000
_diffrn_orient_matrix_UB_13      0.0120788000
_diffrn_orient_matrix_UB_21      0.0091052000
_diffrn_orient_matrix_UB_22      -0.0191081000
_diffrn_orient_matrix_UB_23      0.0475368000
_diffrn_orient_matrix_UB_31      0.0237995000
_diffrn_orient_matrix_UB_32      0.0373459000
_diffrn_orient_matrix_UB_33      0.0051582000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8504
_reflns_number_total             9481
_reflns_odcompleteness_completeness 91.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+3.2672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(O3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(O2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(O9A) \\sim Ueq, Uanis(O9B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
3. Others
 Sof(Cl2)=Sof(Cl1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(O5B)=Sof(O6B)=Sof(O7B)=
 Sof(O8B)=Sof(O9B)=1-FVAR(1)
 Sof(O9A)=Sof(O7A)=Sof(O8A)=Sof(O2A)=Sof(Cl0A)=Sof(O4A)=Sof(O6A)=Sof(Cl1)=
 Sof(O3A)=Sof(O5A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C31(H31), C12(H12), C14(H14), C50(H50), C32(H32), C6(H6),
 C40(H40), C9(H9), C43(H43), C8(H8), C11(H11), C5(H5), C13(H13), C49(H49),
 C10(H10), C34(H34), C17(H17), C33(H33), C20(H20), C19(H19), C44(H44), C18(H18),
  C21(H21), C3(H3), C39(H39), C47(H47), C1(H1), C48(H48), C30(H30), C37(H37),
 C38(H38), C2(H2), C22(H22), C23(H23), C29(H29), C24(H24), C28(H28), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ru2 Ru 0.19578(2) 0.76387(2) 0.07500(2) 0.01823(7) Uani 1 1 d . . . . .
Ru1 Ru 0.47487(2) 0.74655(2) 0.30508(2) 0.01870(7) Uani 1 1 d . . . . .
Cl2 Cl -0.0358(5) 0.7391(6) 0.6111(5) 0.040(2) Uani 0.569(15) 1 d . . P A 2
Cl1B Cl 0.6150(3) 0.6754(3) -0.1050(3) 0.0187(9) Uani 0.569(15) 1 d . . P A 2
N11 N 0.25758(17) 0.67207(17) -0.02423(16) 0.0211(5) Uani 1 1 d . . . . .
N5 N 0.42425(17) 0.89922(17) 0.27678(16) 0.0209(5) Uani 1 1 d . . . . .
N3 N 0.33502(16) 0.76873(17) 0.12702(15) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.50720(17) 0.59479(17) 0.33661(16) 0.0218(5) Uani 1 1 d . . . . .
N12 N 0.06933(17) 0.76662(17) 0.00415(16) 0.0220(5) Uani 1 1 d . . . . .
N10 N 0.12039(16) 0.85085(17) 0.17315(16) 0.0215(5) Uani 1 1 d . . . . .
N7 N 0.61680(17) 0.72236(18) 0.24678(17) 0.0243(5) Uani 1 1 d . . . . .
N6 N 0.33934(17) 0.77627(17) 0.37457(16) 0.0203(5) Uani 1 1 d . . . . .
N4 N 0.22645(17) 0.88013(17) -0.01121(16) 0.0221(5) Uani 1 1 d . . . . .
N9 N 0.15802(16) 0.65885(17) 0.17312(17) 0.0221(5) Uani 1 1 d . . . . .
N8 N 0.55703(18) 0.76103(18) 0.41408(17) 0.0252(5) Uani 1 1 d . . . . .
N2 N 0.39643(16) 0.70817(17) 0.19992(15) 0.0193(5) Uani 1 1 d . . . . .
C15 C 0.3339(2) 0.9432(2) 0.3152(2) 0.0230(6) Uani 1 1 d . . . . .
C41 C 0.3568(2) 0.6317(2) -0.0397(2) 0.0242(6) Uani 1 1 d . . . . .
H41 H 0.404250 0.644839 -0.001300 0.029 Uiso 1 1 calc R . . . .
C42 C 0.3921(2) 0.5724(2) -0.1085(2) 0.0302(7) Uani 1 1 d . . . . .
H42 H 0.462655 0.545174 -0.117018 0.036 Uiso 1 1 calc R . . . .
C31 C 0.1780(2) 0.5602(2) 0.1674(2) 0.0268(7) Uani 1 1 d . . . . .
H31 H 0.214227 0.534292 0.114889 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3121(2) 0.9030(2) 0.0105(2) 0.0226(6) Uani 1 1 d . . . . .
C45 C 0.1911(2) 0.6543(2) -0.0813(2) 0.0242(6) Uani 1 1 d . . . . .
C12 C 0.4314(2) 1.0601(2) 0.2059(2) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.467032 1.099307 0.168110 0.038 Uiso 1 1 calc R . . . .
C4 C 0.4541(2) 0.5510(2) 0.2844(2) 0.0223(6) Uani 1 1 d . . . . .
C14 C 0.2893(2) 1.0453(2) 0.2985(2) 0.0297(7) Uani 1 1 d . . . . .
H14 H 0.225538 1.074222 0.325403 0.036 Uiso 1 1 calc R . . . .
C50 C -0.0257(2) 0.8191(2) 0.0210(2) 0.0273(7) Uani 1 1 d . . . . .
H50 H -0.037360 0.860400 0.069402 0.033 Uiso 1 1 calc R . . . .
C32 C 0.1480(3) 0.4958(2) 0.2345(2) 0.0369(8) Uani 1 1 d . . . . .
H32 H 0.163295 0.426986 0.227999 0.044 Uiso 1 1 calc R . . . .
C6 C 0.3687(2) 0.8408(2) 0.0852(2) 0.0217(6) Uani 1 1 d . . . . .
H6 H 0.429373 0.851066 0.104492 0.026 Uiso 1 1 calc R . . . .
C16 C 0.2884(2) 0.8744(2) 0.3745(2) 0.0221(6) Uani 1 1 d . . . . .
C40 C 0.1034(2) 0.9502(2) 0.1685(2) 0.0274(7) Uani 1 1 d . . . . .
H40 H 0.134582 0.983209 0.119900 0.033 Uiso 1 1 calc R . . . .
C46 C 0.0852(2) 0.7073(2) -0.0652(2) 0.0251(6) Uani 1 1 d . . . . .
C9 C 0.2420(2) 1.0118(2) -0.1108(2) 0.0346(8) Uani 1 1 d . . . . .
H9 H 0.228441 1.064606 -0.160662 0.042 Uiso 1 1 calc R . . . .
C43 C 0.3247(2) 0.5524(2) -0.1651(2) 0.0342(7) Uani 1 1 d . . . . .
H43 H 0.347901 0.510934 -0.212681 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3237(2) 0.9849(2) -0.0500(2) 0.0305(7) Uani 1 1 d . . . . .
H8 H 0.376369 1.015864 -0.049797 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4721(2) 0.9586(2) 0.2246(2) 0.0277(7) Uani 1 1 d . . . . .
H11 H 0.536707 0.929034 0.199739 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3955(2) 0.6149(2) 0.21212(19) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.356370 0.591062 0.173289 0.025 Uiso 1 1 calc R . . . .
C13 C 0.3379(2) 1.1043(2) 0.2429(2) 0.0331(7) Uani 1 1 d . . . . .
H13 H 0.307867 1.174151 0.230078 0.040 Uiso 1 1 calc R . . . .
C49 C -0.1074(2) 0.8159(2) -0.0287(2) 0.0313(7) Uani 1 1 d . . . . .
H49 H -0.173650 0.854243 -0.014758 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1841(2) 0.9461(2) -0.0843(2) 0.0292(7) Uani 1 1 d . . . . .
H10 H 0.123384 0.947683 -0.113674 0.035 Uiso 1 1 calc R . . . .
C34 C 0.0725(2) 0.6332(2) 0.3175(2) 0.0312(7) Uani 1 1 d . . . . .
H34 H 0.036289 0.659841 0.369774 0.037 Uiso 1 1 calc R . . . .
C36 C 0.0780(2) 0.8039(2) 0.2454(2) 0.0243(6) Uani 1 1 d . . . . .
C17 C 0.2028(2) 0.9044(2) 0.4286(2) 0.0283(7) Uani 1 1 d . . . . .
H17 H 0.169422 0.973264 0.428979 0.034 Uiso 1 1 calc R . . . .
C33 C 0.0954(3) 0.5322(3) 0.3112(2) 0.0383(8) Uani 1 1 d . . . . .
H33 H 0.075308 0.488653 0.358917 0.046 Uiso 1 1 calc R . . . .
C20 C 0.3010(2) 0.7080(2) 0.4248(2) 0.0239(6) Uani 1 1 d . . . . .
H20 H 0.334252 0.639259 0.422890 0.029 Uiso 1 1 calc R . . . .
C35 C 0.1027(2) 0.6950(2) 0.2474(2) 0.0252(6) Uani 1 1 d . . . . .
C19 C 0.2157(2) 0.7340(2) 0.4787(2) 0.0296(7) Uani 1 1 d . . . . .
H19 H 0.190678 0.683931 0.513450 0.036 Uiso 1 1 calc R . . . .
C44 C 0.2231(2) 0.5939(2) -0.1513(2) 0.0335(7) Uani 1 1 d . . . . .
H44 H 0.175162 0.581378 -0.189508 0.040 Uiso 1 1 calc R . . . .
C18 C 0.1665(2) 0.8337(2) 0.4819(2) 0.0326(7) Uani 1 1 d . . . . .
H18 H 0.108581 0.853127 0.520184 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6426(2) 0.7052(2) 0.1594(2) 0.0300(7) Uani 1 1 d . . . . .
H21 H 0.590572 0.708945 0.117228 0.036 Uiso 1 1 calc R . . . .
C3 C 0.4758(2) 0.4490(2) 0.3159(2) 0.0292(7) Uani 1 1 d . . . . .
H3 H 0.448846 0.401906 0.293050 0.035 Uiso 1 1 calc R . . . .
C39 C 0.0431(2) 1.0061(2) 0.2309(2) 0.0324(7) Uani 1 1 d . . . . .
H39 H 0.033730 1.075949 0.225812 0.039 Uiso 1 1 calc R . . . .
C25 C 0.6922(2) 0.7165(3) 0.3070(2) 0.0335(7) Uani 1 1 d . . . . .
C47 C 0.0060(2) 0.7018(2) -0.1179(2) 0.0326(7) Uani 1 1 d . . . . .
H47 H 0.018465 0.660937 -0.166662 0.039 Uiso 1 1 calc R . . . .
C1 C 0.5618(2) 0.5213(2) 0.3986(2) 0.0295(7) Uani 1 1 d . . . . .
H1 H 0.605665 0.529747 0.443503 0.035 Uiso 1 1 calc R . . . .
C48 C -0.0912(2) 0.7564(3) -0.0989(2) 0.0358(8) Uani 1 1 d . . . . .
H48 H -0.146350 0.752761 -0.133889 0.043 Uiso 1 1 calc R . . . .
C30 C 0.5194(2) 0.7864(2) 0.4971(2) 0.0313(7) Uani 1 1 d . . . . .
H30 H 0.448284 0.805494 0.505671 0.038 Uiso 1 1 calc R . . . .
C37 C 0.0142(2) 0.8571(2) 0.3092(2) 0.0309(7) Uani 1 1 d . . . . .
H37 H -0.016473 0.823490 0.357786 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6586(2) 0.7376(3) 0.4008(2) 0.0355(8) Uani 1 1 d . . . . .
C38 C -0.0039(2) 0.9593(3) 0.3012(2) 0.0379(8) Uani 1 1 d . . . . .
H38 H -0.048119 0.997026 0.343572 0.045 Uiso 1 1 calc R . . . .
C2 C 0.5444(3) 0.4310(2) 0.3870(2) 0.0350(8) Uani 1 1 d . . . . .
H2 H 0.574372 0.368175 0.421908 0.042 Uiso 1 1 calc R . . . .
C22 C 0.7414(2) 0.6824(3) 0.1271(3) 0.0415(8) Uani 1 1 d . . . . .
H22 H 0.756255 0.671027 0.064251 0.050 Uiso 1 1 calc R . . . .
C23 C 0.8175(3) 0.6765(3) 0.1877(3) 0.0502(10) Uani 1 1 d . . . . .
H23 H 0.885900 0.661057 0.167618 0.060 Uiso 1 1 calc R . . . .
C29 C 0.5798(3) 0.7857(3) 0.5701(3) 0.0454(9) Uani 1 1 d . . . . .
H29 H 0.550874 0.804235 0.627892 0.054 Uiso 1 1 calc R . . . .
C24 C 0.7923(3) 0.6933(3) 0.2779(3) 0.0502(10) Uani 1 1 d . . . . .
H24 H 0.843862 0.689074 0.320741 0.060 Uiso 1 1 calc R . . . .
C28 C 0.6827(3) 0.7577(4) 0.5581(3) 0.0599(12) Uani 1 1 d . . . . .
H28 H 0.726056 0.754370 0.608274 0.072 Uiso 1 1 calc R . . . .
C27 C 0.7222(3) 0.7346(3) 0.4730(3) 0.0556(11) Uani 1 1 d . . . . .
H27 H 0.793171 0.716554 0.463551 0.067 Uiso 1 1 calc R . . . .
Cl3 Cl 0.34298(10) 0.94523(12) -0.34503(10) 0.0859(4) Uani 1 1 d . . . . .
O2B O -0.1166(9) 0.7305(9) 0.6784(9) 0.033(2) Uani 0.569(15) 1 d . . P A 2
O3B O 0.5735(10) 0.7096(11) -0.1891(10) 0.082(5) Uani 0.569(15) 1 d . . P A 2
O4B O 0.7202(15) 0.6750(17) -0.1069(12) 0.064(5) Uani 0.569(15) 1 d . . P A 2
O5B O 0.5529(4) 0.7353(7) -0.0431(6) 0.0357(19) Uani 0.569(15) 1 d . . P A 2
O6B O 0.6144(12) 0.5723(10) -0.0825(11) 0.042(2) Uani 0.569(15) 1 d . . P A 2
O7B O -0.0341(17) 0.6873(13) 0.5374(15) 0.059(4) Uani 0.569(15) 1 d . . P A 2
O8B O 0.0626(4) 0.6841(8) 0.6512(5) 0.047(2) Uani 0.569(15) 1 d . . P A 2
O9B O -0.0688(5) 0.8469(4) 0.5737(6) 0.055(2) Uani 0.569(15) 1 d . U P A 2
C51 C 0.3350(3) 0.8404(4) -0.2652(3) 0.0690(13) Uani 1 1 d . . . . .
H51A H 0.395025 0.783388 -0.272525 0.083 Uiso 1 1 calc R . . . .
H51B H 0.334252 0.856622 -0.200826 0.083 Uiso 1 1 calc R . . . .
Cl4 Cl 0.22541(10) 0.80749(9) -0.28496(8) 0.0687(3) Uani 1 1 d . . . . .
O9A O -0.0416(6) 0.8438(5) 0.6161(7) 0.042(2) Uani 0.431(15) 1 d . U P A 1
O7A O -0.0440(19) 0.7207(17) 0.5215(18) 0.049(5) Uani 0.431(15) 1 d . . P A 1
O8A O 0.0543(8) 0.7260(8) 0.6542(7) 0.044(3) Uani 0.431(15) 1 d . U P A 1
O2A O -0.1068(13) 0.7075(11) 0.6746(13) 0.031(3) Uani 0.431(15) 1 d . U P A 1
Cl0A Cl -0.0379(6) 0.7442(6) 0.6155(6) 0.0174(17) Uani 0.431(15) 1 d . . P A 1
O4A O 0.7151(16) 0.6854(18) -0.0986(11) 0.037(4) Uani 0.431(15) 1 d . . P A 1
O6A O 0.613(2) 0.5868(18) -0.0541(18) 0.084(7) Uani 0.431(15) 1 d . . P A 1
Cl1 Cl 0.6173(7) 0.6805(7) -0.0983(7) 0.060(3) Uani 0.431(15) 1 d . . P A 1
O3A O 0.5775(7) 0.7068(10) -0.1994(10) 0.026(3) Uani 0.431(15) 1 d . U P A 1
O5A O 0.5633(16) 0.7574(16) -0.0407(12) 0.136(9) Uani 0.431(15) 1 d . . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 N11 2.058(2) . ?
Ru2 N3 2.120(2) . ?
Ru2 N12 2.054(2) . ?
Ru2 N10 2.055(2) . ?
Ru2 N4 2.060(2) . ?
Ru2 N9 2.077(2) . ?
Ru1 N5 2.056(2) . ?
Ru1 N1 2.051(2) . ?
Ru1 N7 2.058(2) . ?
Ru1 N6 2.051(2) . ?
Ru1 N8 2.050(2) . ?
Ru1 N2 2.119(2) . ?
Cl2 O2B 1.472(14) . ?
Cl2 O7B 1.37(3) . ?
Cl2 O8B 1.461(9) . ?
Cl2 O9B 1.490(9) . ?
Cl1B O3B 1.341(15) . ?
Cl1B O4B 1.45(2) . ?
Cl1B O5B 1.406(9) . ?
Cl1B O6B 1.451(17) . ?
N11 C41 1.348(4) . ?
N11 C45 1.359(4) . ?
N5 C15 1.358(4) . ?
N5 C11 1.348(4) . ?
N3 N2 1.412(3) . ?
N3 C6 1.305(4) . ?
N1 C4 1.387(4) . ?
N1 C1 1.348(4) . ?
N12 C50 1.342(4) . ?
N12 C46 1.363(4) . ?
N10 C40 1.347(4) . ?
N10 C36 1.367(4) . ?
N7 C21 1.337(4) . ?
N7 C25 1.367(4) . ?
N6 C16 1.361(4) . ?
N6 C20 1.347(4) . ?
N4 C7 1.371(4) . ?
N4 C10 1.347(4) . ?
N9 C31 1.352(4) . ?
N9 C35 1.363(4) . ?
N8 C30 1.343(4) . ?
N8 C26 1.359(4) . ?
N2 C5 1.309(3) . ?
C15 C14 1.387(4) . ?
C15 C16 1.471(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.375(4) . ?
C7 C6 1.410(4) . ?
C7 C8 1.400(4) . ?
C45 C46 1.465(4) . ?
C45 C44 1.389(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.374(4) . ?
C12 C13 1.385(5) . ?
C4 C5 1.405(4) . ?
C4 C3 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.376(4) . ?
C50 H50 0.9500 . ?
C50 C49 1.380(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C6 H6 0.9500 . ?
C16 C17 1.386(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.373(4) . ?
C46 C47 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.396(4) . ?
C9 C10 1.398(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(4) . ?
C8 H8 0.9500 . ?
C11 H11 0.9500 . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.376(5) . ?
C10 H10 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.383(5) . ?
C34 C35 1.382(4) . ?
C36 C35 1.473(4) . ?
C36 C37 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C33 H33 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.375(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.383(4) . ?
C44 H44 0.9500 . ?
C18 H18 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C3 H3 0.9500 . ?
C3 C2 1.379(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(5) . ?
C25 C26 1.459(5) . ?
C25 C24 1.388(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.395(4) . ?
C48 H48 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.373(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C26 C27 1.385(5) . ?
C38 H38 0.9500 . ?
C2 H2 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.378(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(5) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(5) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.369(5) . ?
C27 H27 0.9500 . ?
Cl3 C51 1.780(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 Cl4 1.752(5) . ?
O9A Cl0A 1.393(11) . ?
O7A Cl0A 1.46(3) . ?
O8A Cl0A 1.358(14) . ?
O2A Cl0A 1.42(2) . ?
O4A Cl1 1.37(2) . ?
O6A Cl1 1.41(3) . ?
Cl1 O3A 1.549(18) . ?
Cl1 O5A 1.468(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ru2 N3 96.04(9) . . ?
N11 Ru2 N4 88.47(9) . . ?
N11 Ru2 N9 98.38(9) . . ?
N12 Ru2 N11 78.66(9) . . ?
N12 Ru2 N3 170.79(9) . . ?
N12 Ru2 N10 95.97(9) . . ?
N12 Ru2 N4 94.89(9) . . ?
N12 Ru2 N9 86.62(9) . . ?
N10 Ru2 N11 173.89(9) . . ?
N10 Ru2 N3 89.66(9) . . ?
N10 Ru2 N4 94.92(9) . . ?
N10 Ru2 N9 78.26(9) . . ?
N4 Ru2 N3 77.32(9) . . ?
N4 Ru2 N9 173.15(9) . . ?
N9 Ru2 N3 101.69(9) . . ?
N5 Ru1 N7 99.75(9) . . ?
N5 Ru1 N2 98.99(9) . . ?
N1 Ru1 N5 172.96(9) . . ?
N1 Ru1 N7 87.05(9) . . ?
N1 Ru1 N2 77.78(9) . . ?
N7 Ru1 N2 100.69(9) . . ?
N6 Ru1 N5 78.64(9) . . ?
N6 Ru1 N1 94.79(9) . . ?
N6 Ru1 N7 173.84(9) . . ?
N6 Ru1 N2 85.45(9) . . ?
N8 Ru1 N5 89.64(9) . . ?
N8 Ru1 N1 93.52(9) . . ?
N8 Ru1 N7 78.77(10) . . ?
N8 Ru1 N6 95.23(9) . . ?
N8 Ru1 N2 171.30(9) . . ?
O2B Cl2 O9B 102.2(7) . . ?
O7B Cl2 O2B 112.5(12) . . ?
O7B Cl2 O8B 99.2(10) . . ?
O7B Cl2 O9B 106.5(8) . . ?
O8B Cl2 O2B 110.1(7) . . ?
O8B Cl2 O9B 126.5(9) . . ?
O3B Cl1B O4B 110.3(10) . . ?
O3B Cl1B O5B 105.6(8) . . ?
O3B Cl1B O6B 108.3(9) . . ?
O5B Cl1B O4B 115.3(9) . . ?
O5B Cl1B O6B 110.8(8) . . ?
O6B Cl1B O4B 106.3(11) . . ?
C41 N11 Ru2 126.24(19) . . ?
C41 N11 C45 117.7(2) . . ?
C45 N11 Ru2 116.01(18) . . ?
C15 N5 Ru1 115.92(18) . . ?
C11 N5 Ru1 126.3(2) . . ?
C11 N5 C15 117.8(2) . . ?
N2 N3 Ru2 130.90(16) . . ?
C6 N3 Ru2 114.30(18) . . ?
C6 N3 N2 114.8(2) . . ?
C4 N1 Ru1 114.20(17) . . ?
C1 N1 Ru1 139.1(2) . . ?
C1 N1 C4 106.5(2) . . ?
C50 N12 Ru2 126.3(2) . . ?
C50 N12 C46 118.1(2) . . ?
C46 N12 Ru2 115.63(18) . . ?
C40 N10 Ru2 125.6(2) . . ?
C40 N10 C36 117.9(3) . . ?
C36 N10 Ru2 116.34(19) . . ?
C21 N7 Ru1 126.9(2) . . ?
C21 N7 C25 117.8(3) . . ?
C25 N7 Ru1 115.1(2) . . ?
C16 N6 Ru1 116.06(18) . . ?
C20 N6 Ru1 125.57(19) . . ?
C20 N6 C16 118.2(2) . . ?
C7 N4 Ru2 114.89(18) . . ?
C10 N4 Ru2 138.3(2) . . ?
C10 N4 C7 106.8(2) . . ?
C31 N9 Ru2 126.3(2) . . ?
C31 N9 C35 117.6(2) . . ?
C35 N9 Ru2 115.97(19) . . ?
C30 N8 Ru1 125.6(2) . . ?
C30 N8 C26 118.6(3) . . ?
C26 N8 Ru1 115.7(2) . . ?
N3 N2 Ru1 130.57(16) . . ?
C5 N2 Ru1 113.65(18) . . ?
C5 N2 N3 115.2(2) . . ?
N5 C15 C14 121.8(3) . . ?
N5 C15 C16 114.7(2) . . ?
C14 C15 C16 123.5(3) . . ?
N11 C41 H41 118.6 . . ?
N11 C41 C42 122.7(3) . . ?
C42 C41 H41 118.6 . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
N9 C31 H31 118.6 . . ?
N9 C31 C32 122.8(3) . . ?
C32 C31 H31 118.6 . . ?
N4 C7 C6 115.6(2) . . ?
N4 C7 C8 110.2(3) . . ?
C8 C7 C6 134.2(3) . . ?
N11 C45 C46 114.5(3) . . ?
N11 C45 C44 121.7(3) . . ?
C44 C45 C46 123.8(3) . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.1(3) . . ?
C13 C12 H12 120.4 . . ?
N1 C4 C5 115.6(2) . . ?
N1 C4 C3 109.6(2) . . ?
C3 C4 C5 134.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
N12 C50 H50 118.5 . . ?
N12 C50 C49 123.0(3) . . ?
C49 C50 H50 118.5 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(3) . . ?
C33 C32 H32 120.3 . . ?
N3 C6 C7 117.8(2) . . ?
N3 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
N6 C16 C15 114.3(2) . . ?
N6 C16 C17 121.5(3) . . ?
C17 C16 C15 124.2(3) . . ?
N10 C40 H40 118.5 . . ?
N10 C40 C39 123.0(3) . . ?
C39 C40 H40 118.5 . . ?
N12 C46 C45 115.1(2) . . ?
N12 C46 C47 121.4(3) . . ?
C47 C46 C45 123.5(3) . . ?
C8 C9 H9 126.6 . . ?
C8 C9 C10 106.9(3) . . ?
C10 C9 H9 126.6 . . ?
C42 C43 H43 120.7 . . ?
C44 C43 C42 118.6(3) . . ?
C44 C43 H43 120.7 . . ?
C7 C8 H8 127.1 . . ?
C9 C8 C7 105.8(3) . . ?
C9 C8 H8 127.1 . . ?
N5 C11 C12 122.9(3) . . ?
N5 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
N2 C5 C4 117.9(2) . . ?
N2 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C50 C49 H49 120.6 . . ?
C48 C49 C50 118.9(3) . . ?
C48 C49 H49 120.6 . . ?
N4 C10 C9 110.4(3) . . ?
N4 C10 H10 124.8 . . ?
C9 C10 H10 124.8 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.5(3) . . ?
N10 C36 C35 114.6(3) . . ?
N10 C36 C37 121.5(3) . . ?
C37 C36 C35 123.8(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.2 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
N6 C20 H20 118.8 . . ?
N6 C20 C19 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
N9 C35 C34 121.8(3) . . ?
N9 C35 C36 114.5(3) . . ?
C34 C35 C36 123.7(3) . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.3(3) . . ?
C18 C19 H19 120.3 . . ?
C45 C44 H44 120.2 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N7 C21 H21 118.3 . . ?
N7 C21 C22 123.5(3) . . ?
C22 C21 H21 118.3 . . ?
C4 C3 H3 127.0 . . ?
C2 C3 C4 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
C40 C39 H39 120.4 . . ?
C40 C39 C38 119.1(3) . . ?
C38 C39 H39 120.4 . . ?
N7 C25 C26 115.0(3) . . ?
N7 C25 C24 120.7(3) . . ?
C24 C25 C26 124.3(3) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
N1 C1 H1 125.0 . . ?
N1 C1 C2 110.0(3) . . ?
C2 C1 H1 125.0 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
N8 C30 H30 118.7 . . ?
N8 C30 C29 122.6(3) . . ?
C29 C30 H30 118.7 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.2(3) . . ?
C38 C37 H37 120.4 . . ?
N8 C26 C25 114.8(3) . . ?
N8 C26 C27 120.5(3) . . ?
C27 C26 C25 124.7(3) . . ?
C39 C38 C37 119.2(3) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.5(3) . . ?
C24 C23 H23 120.7 . . ?
C30 C29 H29 120.5 . . ?
C30 C29 C28 118.9(3) . . ?
C28 C29 H29 120.5 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
Cl3 C51 H51A 109.6 . . ?
Cl3 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
Cl4 C51 Cl3 110.4(2) . . ?
Cl4 C51 H51A 109.6 . . ?
Cl4 C51 H51B 109.6 . . ?
O9A Cl0A O7A 111.8(10) . . ?
O9A Cl0A O2A 116.8(9) . . ?
O8A Cl0A O9A 84.0(9) . . ?
O8A Cl0A O7A 118.9(13) . . ?
O8A Cl0A O2A 113.3(10) . . ?
O2A Cl0A O7A 110.1(13) . . ?
O4A Cl1 O6A 109.4(15) . . ?
O4A Cl1 O3A 108.6(10) . . ?
O4A Cl1 O5A 103.8(15) . . ?
O6A Cl1 O3A 114.9(12) . . ?
O6A Cl1 O5A 108.8(13) . . ?
O5A Cl1 O3A 110.7(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.783
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3b
_database_code_depnum_ccdc_archive 'CCDC 2079992'
loop_
_audit_author_name
_audit_author_address
'Maya Kumari'
;IIT Bombay
India
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2019-11-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C52.76 H42.76 N16 Ru2, Cl O3.91, Cl O4, C H4 O'
_chemical_formula_sum            'C53.75 H46.75 Cl2 N16 O8.92 Ru2'
_chemical_formula_weight         1332.58
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3064(2)
_cell_length_b                   12.8799(3)
_cell_length_c                   20.0088(4)
_cell_angle_alpha                82.3750(18)
_cell_angle_beta                 80.6850(18)
_cell_angle_gamma                85.8215(18)
_cell_volume                     2846.00(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.0330
_cell_measurement_theta_min      1.8910
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1349
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.064
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52111
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.382
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  25.00   1.00    8.00    --  -20.00   0.00 -36.00  135
  2  ω   -110.00  19.00   1.00    8.00    --  -20.00 -72.00 -36.00  129
  3  ω    -71.00  19.00   1.00    8.00    --  -20.00 -72.00 108.00   90
  4  ω    -38.00  15.00   1.00    8.00    --  -20.00 -72.00-180.00   53
  5  ω    -25.00   5.00   1.00    8.00    --  -20.00  72.00-108.00   30
  6  ω    -39.00  -9.00   1.00    8.00    --  -20.00 -72.00  36.00   30
  7  ω   -110.00  25.00   1.00    8.00    --  -20.00   0.00 108.00  135
  8  ω    -87.00  19.00   1.00    8.00    --  -20.00 -72.00-108.00  106
  9  ω    -59.00  36.00   1.00    8.00    --  -20.00  72.00 108.00   95
 10  ω    -58.00   4.00   1.00    8.00    --  -20.00  72.00-180.00   62
 11  ω    -44.00  -8.00   1.00    8.00    --  -20.00  72.00  36.00   36
 12  ω   -110.00 -46.00   1.00    8.00    --  -20.00   0.00  36.00   64
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0184147000
_diffrn_orient_matrix_UB_12      0.0246263000
_diffrn_orient_matrix_UB_13      -0.0335769000
_diffrn_orient_matrix_UB_21      -0.0312404000
_diffrn_orient_matrix_UB_22      -0.0364979000
_diffrn_orient_matrix_UB_23      -0.0132167000
_diffrn_orient_matrix_UB_31      -0.0523224000
_diffrn_orient_matrix_UB_32      0.0340157000
_diffrn_orient_matrix_UB_33      0.0028547000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8886
_reflns_number_total             10012
_reflns_odcompleteness_completeness 91.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.12
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.819
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         10012
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0745P)²+18.1424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 C24, C26, C27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C26 \\sim C27: within 1.7A with sigma of 0.05 and sigma for terminal
atoms of 0.05
Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.001
Uanis(C23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C23)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.002
Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
4. Others
 Sof(C23)=Sof(H23)=Sof(C25)=Sof(H25)=FVAR(1)
 Sof(C27)=Sof(H27)=Sof(C24)=Sof(H24)=Sof(C26)=Sof(H26)=FVAR(2)
 Sof(O2B)=1-FVAR(3)
 Sof(O2A)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C3(H3), C5(H5), C29(H29), C32(H32), C30(H30), C9(H9), C10(H10),
 C55(H55), C6(H6), C16(H16), C37(H37), C13(H13), C52(H52), C8(H8), C2(H2),
 C42(H42), C15(H15), C54(H54), C35(H35), C36(H36), C14(H14), C1(H1), C38(H38),
 C34(H34), C53(H53), C41(H41), C46(H46), C12(H12), C49(H49), C50(H50), C43(H43),
  C18(H18), C47(H47), C40(H40), C20(H20), C19(H19), C21(H21), C48(H48),
 C23(H23), C25(H25), C27(H27), C24(H24), C26(H26)
5.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C)
5.c Idealised tetrahedral OH refined as rotating group:
 O9(H9A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Ru2 Ru 0.46359(3) 0.49260(3) 0.73221(2) 0.01716(13) Uani 1 1 d . . . . .
Ru1 Ru 0.34868(4) 0.10660(3) 0.80950(2) 0.02223(13) Uani 1 1 d . . . . .
Cl2 Cl 0.80821(13) 0.24173(13) 0.89952(9) 0.0401(4) Uani 1 1 d . . . . .
Cl1 Cl -0.00932(16) 0.71516(14) 0.54433(8) 0.0463(4) Uani 1 1 d . . . . .
N16 N 0.5400(4) 0.5286(3) 0.8115(2) 0.0208(9) Uani 1 1 d . . . . .
N1 N 0.2490(4) 0.1470(4) 0.8988(2) 0.0257(10) Uani 1 1 d . . . . .
N4 N 0.6310(4) 0.4510(3) 0.6852(2) 0.0213(9) Uani 1 1 d . . . . .
N9 N 0.3365(4) -0.1058(3) 0.8730(2) 0.0233(9) Uani 1 1 d . . . . .
N11 N 0.2817(4) 0.5170(3) 0.7616(2) 0.0221(9) Uani 1 1 d . . . . .
N10 N 0.4690(4) 0.0297(3) 0.8679(2) 0.0211(9) Uani 1 1 d . . . . .
O9 O -0.1770(4) 0.6672(4) 0.7188(2) 0.0440(11) Uani 1 1 d . . . . .
H9A H -0.141533 0.685549 0.679202 0.066 Uiso 1 1 calc GR . . . .
N15 N 0.5474(4) 0.6929(3) 0.7456(2) 0.0231(9) Uani 1 1 d . . . . .
N7 N 0.2223(4) 0.1691(4) 0.7508(2) 0.0297(11) Uani 1 1 d . . . . .
N8 N 0.2921(4) -0.0378(4) 0.8300(2) 0.0267(10) Uani 1 1 d . . . . .
N14 N 0.4944(4) 0.6460(3) 0.7068(2) 0.0216(9) Uani 1 1 d . . . . .
N2 N 0.3980(4) 0.2646(3) 0.8106(2) 0.0207(9) Uani 1 1 d . . . . .
N5 N 0.4300(4) 0.0898(3) 0.7123(2) 0.0249(10) Uani 1 1 d . . . . .
N13 N 0.3902(4) 0.4605(3) 0.6504(2) 0.0228(9) Uani 1 1 d . . . . .
N3 N 0.4769(4) 0.3286(3) 0.7635(2) 0.0194(9) Uani 1 1 d . . . . .
N12 N 0.2096(4) 0.5013(4) 0.7205(2) 0.0278(10) Uani 1 1 d . . . . .
O7 O 0.8799(5) 0.3305(4) 0.8928(3) 0.0576(14) Uani 1 1 d . . . . .
N6 N 0.3745(5) 0.1246(4) 0.6623(2) 0.0317(11) Uani 1 1 d . . . . .
O3 O -0.0179(5) 0.6156(5) 0.5240(3) 0.0706(17) Uani 1 1 d . . . . .
C31 C 0.6370(5) -0.0011(4) 0.9277(3) 0.0259(12) Uani 1 1 d . . . . .
H31 H 0.709073 0.022996 0.937357 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4343(5) -0.0681(4) 0.8953(3) 0.0208(11) Uani 1 1 d . . . . .
C3 C 0.1747(5) 0.2723(5) 0.9669(3) 0.0310(13) Uani 1 1 d . . . . .
H3 H 0.160772 0.337401 0.985032 0.037 Uiso 1 1 calc R . . . .
C5 C 0.3346(4) 0.3102(4) 0.8602(3) 0.0221(11) Uani 1 1 d . . . . .
H5 H 0.342735 0.382106 0.863535 0.027 Uiso 1 1 calc R . . . .
C29 C 0.4949(5) -0.1322(4) 0.9406(3) 0.0237(11) Uani 1 1 d . . . . .
H29 H 0.465456 -0.198254 0.960460 0.028 Uiso 1 1 calc R . . . .
C32 C 0.5697(5) 0.0615(4) 0.8846(3) 0.0241(11) Uani 1 1 d . . . . .
H32 H 0.595530 0.129432 0.866226 0.029 Uiso 1 1 calc R . . . .
O5 O 0.6985(5) 0.2559(4) 0.9414(3) 0.0728(18) Uani 1 1 d . . . . .
C4 C 0.2542(5) 0.2506(4) 0.9084(3) 0.0256(12) Uani 1 1 d . . . . .
C30 C 0.5990(5) -0.0990(4) 0.9566(3) 0.0263(12) Uani 1 1 d . . . . .
H30 H 0.643636 -0.142448 0.986928 0.032 Uiso 1 1 calc R . . . .
C9 C 0.8015(5) 0.4192(5) 0.6140(3) 0.0303(13) Uani 1 1 d . . . . .
H9 H 0.870735 0.430883 0.580564 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7168(5) 0.4963(4) 0.6378(3) 0.0266(12) Uani 1 1 d . . . . .
H10 H 0.719519 0.569380 0.622813 0.032 Uiso 1 1 calc R . . . .
C51 C 0.5722(5) 0.6288(4) 0.8030(3) 0.0230(11) Uani 1 1 d . . . . .
C55 C 0.5707(5) 0.4646(5) 0.8667(3) 0.0277(12) Uani 1 1 d . . . . .
H55 H 0.553510 0.392563 0.872163 0.033 Uiso 1 1 calc R . . . .
C6 C 0.5764(4) 0.2815(4) 0.7366(3) 0.0217(11) Uani 1 1 d . . . . .
H6 H 0.591989 0.208081 0.746791 0.026 Uiso 1 1 calc R . . . .
C16 C 0.6210(6) 0.0985(4) 0.6348(3) 0.0310(13) Uani 1 1 d . . . . .
H16 H 0.590978 0.160252 0.610155 0.037 Uiso 1 1 calc R . . . .
C37 C 0.0479(5) 0.5463(5) 0.9116(3) 0.0366(14) Uani 1 1 d . . . . .
H37 H -0.029336 0.522249 0.930479 0.044 Uiso 1 1 calc R . . . .
C13 C 0.7072(6) -0.0832(5) 0.7068(3) 0.0352(14) Uani 1 1 d . . . . .
H13 H 0.736585 -0.145712 0.730990 0.042 Uiso 1 1 calc R . . . .
C33 C 0.2183(5) 0.5499(4) 0.8242(3) 0.0229(11) Uani 1 1 d . . . . .
C52 C 0.6280(5) 0.6700(5) 0.8499(3) 0.0323(13) Uani 1 1 d . . . . .
H52 H 0.648578 0.741306 0.842358 0.039 Uiso 1 1 calc R . . . .
C8 C 0.7662(5) 0.3236(4) 0.6477(3) 0.0283(12) Uani 1 1 d . . . . .
H8 H 0.805914 0.257012 0.642147 0.034 Uiso 1 1 calc R . . . .
C2 C 0.1205(5) 0.1785(5) 0.9930(3) 0.0374(15) Uani 1 1 d . . . . .
H2 H 0.062363 0.167570 1.032885 0.045 Uiso 1 1 calc R . . . .
C42 C 0.3851(6) 0.4098(5) 0.5406(3) 0.0376(15) Uani 1 1 d . . . . .
H42 H 0.427684 0.385908 0.500086 0.045 Uiso 1 1 calc R . . . .
O4 O 0.0555(6) 0.7797(6) 0.4910(3) 0.0803(19) Uani 1 1 d . . . . .
C15 C 0.7360(6) 0.0592(5) 0.6154(3) 0.0351(14) Uani 1 1 d . . . . .
H15 H 0.785914 0.094480 0.577685 0.042 Uiso 1 1 calc R . . . .
C54 C 0.6257(6) 0.5014(5) 0.9147(3) 0.0343(14) Uani 1 1 d . . . . .
H54 H 0.644926 0.455180 0.953024 0.041 Uiso 1 1 calc R . . . .
C35 C 0.2120(5) 0.6506(5) 0.9172(3) 0.0330(13) Uani 1 1 d . . . . .
H35 H 0.248164 0.697319 0.939781 0.040 Uiso 1 1 calc R . . . .
C36 C 0.0997(5) 0.6145(5) 0.9446(3) 0.0353(14) Uani 1 1 d . . . . .
H36 H 0.058532 0.636595 0.985991 0.042 Uiso 1 1 calc R . . . .
C44 C 0.4789(5) 0.7120(4) 0.6446(3) 0.0243(11) Uani 1 1 d . . . . .
C14 C 0.7797(6) -0.0326(5) 0.6512(3) 0.0369(14) Uani 1 1 d . . . . .
H14 H 0.858758 -0.060218 0.637382 0.044 Uiso 1 1 calc R . . . .
C1 C 0.1667(5) 0.1040(5) 0.9503(3) 0.0349(14) Uani 1 1 d . . . . .
H1 H 0.144095 0.033412 0.956140 0.042 Uiso 1 1 calc R . . . .
C38 C 0.1060(5) 0.5125(5) 0.8519(3) 0.0288(12) Uani 1 1 d . . . . .
H38 H 0.070293 0.464651 0.829881 0.035 Uiso 1 1 calc R . . . .
C7 C 0.6592(5) 0.3443(4) 0.6921(3) 0.0225(11) Uani 1 1 d . . . . .
C34 C 0.2712(5) 0.6181(4) 0.8566(3) 0.0287(12) Uani 1 1 d . . . . .
H34 H 0.348009 0.642859 0.837430 0.034 Uiso 1 1 calc R . . . .
C17 C 0.2592(5) 0.1656(5) 0.6832(3) 0.0315(13) Uani 1 1 d . . . . .
C39 C 0.2685(5) 0.4709(4) 0.6595(3) 0.0272(12) Uani 1 1 d . . . . .
C53 C 0.6533(6) 0.6063(5) 0.9074(3) 0.0366(14) Uani 1 1 d . . . . .
H53 H 0.688537 0.633260 0.941047 0.044 Uiso 1 1 calc R . . . .
C41 C 0.2608(6) 0.4256(6) 0.5483(3) 0.0440(17) Uani 1 1 d . . . . .
H41 H 0.217602 0.415376 0.512927 0.053 Uiso 1 1 calc R . . . .
C11 C 0.5488(5) 0.0479(4) 0.6904(3) 0.0262(12) Uani 1 1 d . . . . .
C46 C 0.3723(6) 0.7155(5) 0.6191(3) 0.0350(14) Uani 1 1 d . . . . .
H46 H 0.310509 0.670662 0.640450 0.042 Uiso 1 1 calc R . . . .
C12 C 0.5918(5) -0.0427(4) 0.7272(3) 0.0298(12) Uani 1 1 d . . . . .
H12 H 0.542611 -0.076326 0.765824 0.036 Uiso 1 1 calc R . . . .
C49 C 0.5571(7) 0.8419(5) 0.5541(3) 0.0403(15) Uani 1 1 d . . . . .
H49 H 0.620736 0.883562 0.531046 0.048 Uiso 1 1 calc R . . . .
C50 C 0.5729(6) 0.7736(4) 0.6121(3) 0.0305(13) Uani 1 1 d . . . . .
H50 H 0.646733 0.768931 0.629495 0.037 Uiso 1 1 calc R . . . .
C43 C 0.4470(5) 0.4288(4) 0.5916(3) 0.0273(12) Uani 1 1 d . . . . .
H43 H 0.532028 0.419070 0.584917 0.033 Uiso 1 1 calc R . . . .
C18 C 0.1838(6) 0.1956(5) 0.6348(3) 0.0397(15) Uani 1 1 d . . . . .
H18 H 0.210919 0.189709 0.587906 0.048 Uiso 1 1 calc R . . . .
C47 C 0.3563(7) 0.7855(5) 0.5617(4) 0.0510(19) Uani 1 1 d . . . . .
H47 H 0.282672 0.790044 0.544153 0.061 Uiso 1 1 calc R . . . .
C40 C 0.2027(6) 0.4564(5) 0.6088(3) 0.0376(15) Uani 1 1 d . . . . .
H40 H 0.117899 0.467823 0.616011 0.045 Uiso 1 1 calc R . . . .
C20 C 0.0331(6) 0.2414(7) 0.7245(4) 0.057(2) Uani 1 1 d . U . . .
H20 H -0.045282 0.269059 0.739913 0.069 Uiso 1 1 calc R . . . .
C19 C 0.0694(6) 0.2341(7) 0.6562(4) 0.054(2) Uani 1 1 d . U . . .
H19 H 0.015946 0.255237 0.624262 0.064 Uiso 1 1 calc R . . . .
C21 C 0.1113(5) 0.2085(6) 0.7709(3) 0.0474(18) Uani 1 1 d . U . . .
H21 H 0.085421 0.214047 0.817950 0.057 Uiso 1 1 calc R . . . .
C48 C 0.4496(8) 0.8490(5) 0.5301(4) 0.0505(19) Uani 1 1 d . . . . .
H48 H 0.438297 0.897889 0.491443 0.061 Uiso 1 1 calc R . . . .
O8 O 0.7736(8) 0.2363(7) 0.8343(5) 0.111(3) Uani 1 1 d . U . . .
C56 C -0.1170(8) 0.5783(8) 0.7478(5) 0.066(2) Uani 1 1 d . . . . .
H56A H -0.148908 0.515287 0.736381 0.100 Uiso 1 1 calc GR . . . .
H56B H -0.128720 0.577348 0.797465 0.100 Uiso 1 1 calc GR . . . .
H56C H -0.031060 0.579889 0.729839 0.100 Uiso 1 1 calc GR . . . .
O6 O 0.8735(9) 0.1514(8) 0.9162(5) 0.117(5) Uani 0.91(3) 1 d . U . A 2
O1 O -0.1258(10) 0.7548(8) 0.5627(6) 0.134(3) Uani 1 1 d . U . . .
C23 C 0.0724(8) -0.0314(9) 0.8228(5) 0.057(3) Uani 0.802(19) 1 d . U P B 1
H23 H 0.058059 0.022771 0.851571 0.068 Uiso 0.802(19) 1 calc R . P B 1
C25 C 0.0133(7) -0.1563(7) 0.7528(5) 0.043(3) Uani 0.802(19) 1 d . U P B 1
H25 H -0.047410 -0.194354 0.740771 0.051 Uiso 0.802(19) 1 calc R . P B 1
C22 C 0.1952(5) -0.0780(5) 0.8026(3) 0.0315(13) Uani 1 1 d . . . . .
C27 C 0.2149(11) -0.1412(9) 0.7583(6) 0.058(3) Uani 0.717(16) 1 d . U P B 1
H27 H 0.294904 -0.165221 0.742857 0.069 Uiso 0.717(16) 1 calc R . P B 1
C24 C -0.0189(11) -0.0704(9) 0.7980(6) 0.059(3) Uani 0.717(16) 1 d . U P B 1
H24 H -0.099552 -0.044378 0.808866 0.071 Uiso 0.717(16) 1 calc R . P B 1
C26 C 0.1198(12) -0.1760(10) 0.7319(7) 0.069(4) Uani 0.717(16) 1 d . U P B 1
H26 H 0.138771 -0.217601 0.695400 0.082 Uiso 0.717(16) 1 calc R . P B 1
O2B O 0.022(6) 0.719(5) 0.6055(8) 0.121(19) Uani 0.61(8) 1 d . . P C 2
O2A O 0.081(4) 0.6853(18) 0.592(2) 0.065(10) Uani 0.39(8) 1 d . . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru2 N16 2.043(4) . ?
Ru2 N4 2.041(4) . ?
Ru2 N11 2.059(4) . ?
Ru2 N14 2.016(4) . ?
Ru2 N13 2.052(4) . ?
Ru2 N3 2.123(4) . ?
Ru1 N1 2.059(5) . ?
Ru1 N10 2.051(4) . ?
Ru1 N7 2.048(4) . ?
Ru1 N8 1.981(5) . ?
Ru1 N2 2.152(4) . ?
Ru1 N5 2.043(5) . ?
Cl2 O7 1.429(5) . ?
Cl2 O5 1.395(5) . ?
Cl2 O8 1.434(9) . ?
Cl2 O6 1.365(10) . ?
Cl1 O3 1.411(6) . ?
Cl1 O4 1.403(6) . ?
Cl1 O1 1.388(11) . ?
Cl1 O2B 1.34(2) . ?
Cl1 O2A 1.51(2) . ?
N16 C51 1.348(7) . ?
N16 C55 1.365(7) . ?
N1 C4 1.379(7) . ?
N1 C1 1.359(7) . ?
N4 C10 1.349(7) . ?
N4 C7 1.381(7) . ?
N9 N8 1.279(6) . ?
N9 C28 1.397(7) . ?
N11 N12 1.291(6) . ?
N11 C33 1.438(7) . ?
N10 C28 1.364(7) . ?
N10 C32 1.343(7) . ?
O9 H9A 0.8400 . ?
O9 C56 1.395(9) . ?
N15 N14 1.286(6) . ?
N15 C51 1.378(7) . ?
N7 C17 1.355(8) . ?
N7 C21 1.339(8) . ?
N8 C22 1.456(7) . ?
N14 C44 1.438(7) . ?
N2 N3 1.411(6) . ?
N2 C5 1.307(7) . ?
N5 N6 1.282(6) . ?
N5 C11 1.434(7) . ?
N13 C39 1.358(7) . ?
N13 C43 1.345(7) . ?
N3 C6 1.310(7) . ?
N12 C39 1.383(7) . ?
N6 C17 1.391(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(7) . ?
C31 C30 1.384(8) . ?
C28 C29 1.374(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(8) . ?
C3 C2 1.395(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.403(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(8) . ?
C32 H32 0.9500 . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.404(8) . ?
C9 C8 1.376(8) . ?
C10 H10 0.9500 . ?
C51 C52 1.390(8) . ?
C55 H55 0.9500 . ?
C55 C54 1.376(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.375(9) . ?
C16 C11 1.384(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(9) . ?
C37 C38 1.375(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(9) . ?
C13 C12 1.387(9) . ?
C33 C38 1.392(8) . ?
C33 C34 1.380(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.378(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.412(7) . ?
C2 H2 0.9500 . ?
C2 C1 1.387(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.392(10) . ?
C42 C43 1.383(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.400(9) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(9) . ?
C35 C34 1.387(8) . ?
C36 H36 0.9500 . ?
C44 C46 1.378(8) . ?
C44 C50 1.395(8) . ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
C38 H38 0.9500 . ?
C34 H34 0.9500 . ?
C17 C18 1.390(8) . ?
C39 C40 1.389(8) . ?
C53 H53 0.9500 . ?
C41 H41 0.9500 . ?
C41 C40 1.374(10) . ?
C11 C12 1.395(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(9) . ?
C12 H12 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.388(8) . ?
C49 C48 1.370(10) . ?
C50 H50 0.9500 . ?
C43 H43 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.373(10) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(11) . ?
C40 H40 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.375(11) . ?
C20 C21 1.389(9) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
C48 H48 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C22 1.488(12) . ?
C23 C24 1.368(15) . ?
C25 H25 0.9500 . ?
C25 C24 1.509(15) . ?
C25 C26 1.229(15) . ?
C22 C27 1.265(13) . ?
C27 H27 0.9500 . ?
C27 C26 1.397(17) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Ru2 N11 105.04(17) . . ?
N16 Ru2 N13 177.97(17) . . ?
N16 Ru2 N3 93.47(17) . . ?
N4 Ru2 N16 88.50(17) . . ?
N4 Ru2 N11 166.15(17) . . ?
N4 Ru2 N13 90.56(17) . . ?
N4 Ru2 N3 77.78(16) . . ?
N11 Ru2 N3 98.11(16) . . ?
N14 Ru2 N16 76.68(17) . . ?
N14 Ru2 N4 91.12(17) . . ?
N14 Ru2 N11 94.81(17) . . ?
N14 Ru2 N13 101.54(17) . . ?
N14 Ru2 N3 165.46(17) . . ?
N13 Ru2 N11 76.01(18) . . ?
N13 Ru2 N3 88.09(16) . . ?
N1 Ru1 N2 77.44(17) . . ?
N10 Ru1 N1 87.33(17) . . ?
N10 Ru1 N2 98.45(16) . . ?
N7 Ru1 N1 93.80(18) . . ?
N7 Ru1 N10 174.29(18) . . ?
N7 Ru1 N2 87.26(17) . . ?
N8 Ru1 N1 90.81(19) . . ?
N8 Ru1 N10 76.62(17) . . ?
N8 Ru1 N7 97.76(18) . . ?
N8 Ru1 N2 167.54(18) . . ?
N8 Ru1 N5 95.21(18) . . ?
N5 Ru1 N1 169.22(17) . . ?
N5 Ru1 N10 102.75(17) . . ?
N5 Ru1 N7 76.54(19) . . ?
N5 Ru1 N2 97.05(17) . . ?
O7 Cl2 O8 107.5(4) . . ?
O5 Cl2 O7 111.9(3) . . ?
O5 Cl2 O8 103.0(5) . . ?
O6 Cl2 O7 110.6(5) . . ?
O6 Cl2 O5 115.6(5) . . ?
O6 Cl2 O8 107.6(6) . . ?
O3 Cl1 O2A 98.5(10) . . ?
O4 Cl1 O3 109.8(4) . . ?
O4 Cl1 O2A 102.3(19) . . ?
O1 Cl1 O3 106.8(5) . . ?
O1 Cl1 O4 112.5(6) . . ?
O1 Cl1 O2A 126(2) . . ?
O2B Cl1 O3 118(3) . . ?
O2B Cl1 O4 114.2(9) . . ?
O2B Cl1 O1 94(3) . . ?
C51 N16 Ru2 112.9(3) . . ?
C51 N16 C55 117.5(5) . . ?
C55 N16 Ru2 129.4(4) . . ?
C4 N1 Ru1 114.5(3) . . ?
C1 N1 Ru1 138.4(4) . . ?
C1 N1 C4 106.7(5) . . ?
C10 N4 Ru2 137.0(4) . . ?
C10 N4 C7 107.2(4) . . ?
C7 N4 Ru2 114.3(3) . . ?
N8 N9 C28 111.5(4) . . ?
N12 N11 Ru2 118.9(3) . . ?
N12 N11 C33 112.0(4) . . ?
C33 N11 Ru2 129.1(3) . . ?
C28 N10 Ru1 111.8(3) . . ?
C32 N10 Ru1 130.8(4) . . ?
C32 N10 C28 117.3(4) . . ?
C56 O9 H9A 109.5 . . ?
N14 N15 C51 113.0(4) . . ?
C17 N7 Ru1 113.0(4) . . ?
C21 N7 Ru1 128.6(4) . . ?
C21 N7 C17 118.4(5) . . ?
N9 N8 Ru1 121.3(3) . . ?
N9 N8 C22 112.5(4) . . ?
C22 N8 Ru1 126.1(4) . . ?
N15 N14 Ru2 119.2(3) . . ?
N15 N14 C44 111.7(4) . . ?
C44 N14 Ru2 128.6(3) . . ?
N3 N2 Ru1 130.9(3) . . ?
C5 N2 Ru1 112.8(3) . . ?
C5 N2 N3 115.9(4) . . ?
N6 N5 Ru1 119.2(4) . . ?
N6 N5 C11 112.5(5) . . ?
C11 N5 Ru1 128.2(3) . . ?
C39 N13 Ru2 113.8(4) . . ?
C43 N13 Ru2 128.2(4) . . ?
C43 N13 C39 118.0(5) . . ?
N2 N3 Ru2 130.0(3) . . ?
C6 N3 Ru2 114.1(3) . . ?
C6 N3 N2 115.8(4) . . ?
N11 N12 C39 113.2(4) . . ?
N5 N6 C17 112.9(5) . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
N10 C28 N9 117.7(4) . . ?
N10 C28 C29 123.0(5) . . ?
C29 C28 N9 119.3(5) . . ?
C4 C3 H3 127.1 . . ?
C2 C3 H3 127.1 . . ?
C2 C3 C4 105.7(6) . . ?
N2 C5 H5 120.7 . . ?
N2 C5 C4 118.5(5) . . ?
C4 C5 H5 120.7 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(5) . . ?
C30 C29 H29 120.5 . . ?
N10 C32 C31 122.2(5) . . ?
N10 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N1 C4 C3 109.9(5) . . ?
N1 C4 C5 116.1(5) . . ?
C3 C4 C5 134.0(6) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 C31 118.5(5) . . ?
C29 C30 H30 120.7 . . ?
C10 C9 H9 126.2 . . ?
C8 C9 H9 126.2 . . ?
C8 C9 C10 107.7(5) . . ?
N4 C10 C9 109.7(5) . . ?
N4 C10 H10 125.2 . . ?
C9 C10 H10 125.2 . . ?
N16 C51 N15 118.2(5) . . ?
N16 C51 C52 122.9(5) . . ?
N15 C51 C52 119.0(5) . . ?
N16 C55 H55 119.1 . . ?
N16 C55 C54 121.9(5) . . ?
C54 C55 H55 119.1 . . ?
N3 C6 H6 121.5 . . ?
N3 C6 C7 117.0(5) . . ?
C7 C6 H6 121.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 120.0(5) . . ?
C11 C16 H16 120.0 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C38 C37 C36 121.2(6) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.1(6) . . ?
C38 C33 N11 120.4(5) . . ?
C34 C33 N11 118.8(5) . . ?
C34 C33 C38 120.8(5) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 C51 119.2(6) . . ?
C53 C52 H52 120.4 . . ?
C9 C8 H8 126.9 . . ?
C9 C8 C7 106.3(5) . . ?
C7 C8 H8 126.9 . . ?
C3 C2 H2 126.1 . . ?
C1 C2 C3 107.7(5) . . ?
C1 C2 H2 126.1 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.4(6) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(6) . . ?
C14 C15 H15 120.0 . . ?
C55 C54 H54 119.9 . . ?
C55 C54 C53 120.1(6) . . ?
C53 C54 H54 119.9 . . ?
C36 C35 H35 120.2 . . ?
C36 C35 C34 119.7(6) . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C46 C44 N14 120.4(5) . . ?
C46 C44 C50 121.2(5) . . ?
C50 C44 N14 118.3(5) . . ?
C13 C14 C15 119.9(6) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N1 C1 C2 110.0(6) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C37 C38 C33 118.7(6) . . ?
C37 C38 H38 120.6 . . ?
C33 C38 H38 120.6 . . ?
N4 C7 C6 116.3(5) . . ?
N4 C7 C8 109.1(5) . . ?
C6 C7 C8 134.4(5) . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N7 C17 N6 118.4(5) . . ?
N7 C17 C18 122.4(6) . . ?
C18 C17 N6 119.1(6) . . ?
N13 C39 N12 118.1(5) . . ?
N13 C39 C40 122.2(5) . . ?
N12 C39 C40 119.6(5) . . ?
C52 C53 C54 118.2(5) . . ?
C52 C53 H53 120.9 . . ?
C54 C53 H53 120.9 . . ?
C42 C41 H41 121.2 . . ?
C40 C41 C42 117.7(6) . . ?
C40 C41 H41 121.2 . . ?
C16 C11 N5 120.5(5) . . ?
C16 C11 C12 120.6(5) . . ?
C12 C11 N5 118.9(5) . . ?
C44 C46 H46 120.3 . . ?
C44 C46 C47 119.3(6) . . ?
C47 C46 H46 120.3 . . ?
C13 C12 C11 119.4(6) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 119.9(6) . . ?
C44 C50 H50 120.5 . . ?
C49 C50 C44 119.1(6) . . ?
C49 C50 H50 120.5 . . ?
N13 C43 C42 121.8(6) . . ?
N13 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(6) . . ?
C19 C18 H18 120.7 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.4(6) . . ?
C48 C47 H47 120.3 . . ?
C39 C40 H40 120.1 . . ?
C41 C40 C39 119.8(6) . . ?
C41 C40 H40 120.1 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(7) . . ?
C21 C20 H20 120.0 . . ?
C18 C19 C20 119.1(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N7 C21 C20 121.4(6) . . ?
N7 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C49 C48 C47 121.0(6) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
O9 C56 H56A 109.5 . . ?
O9 C56 H56B 109.5 . . ?
O9 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C22 C23 H23 121.7 . . ?
C24 C23 H23 121.7 . . ?
C24 C23 C22 116.6(9) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C26 C25 C24 118.5(9) . . ?
N8 C22 C23 116.7(6) . . ?
C27 C22 N8 122.1(8) . . ?
C27 C22 C23 120.9(8) . . ?
C22 C27 H27 119.8 . . ?
C22 C27 C26 120.4(11) . . ?
C26 C27 H27 119.8 . . ?
C23 C24 C25 117.6(10) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
C25 C26 C27 124.3(12) . . ?
C25 C26 H26 117.9 . . ?
C27 C26 H26 117.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.778
_oxdiff_exptl_absorpt_empirical_full_min 0.733
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1b
_database_code_depnum_ccdc_archive 'CCDC 2079988'
loop_
_audit_author_name
_audit_author_address
'Maya Kumari'
;IIT Bombay
India
;
_audit_update_record             
;
2021-04-26 deposited with the CCDC.	2021-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-11
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        MK-AC-PZM
_chemical_formula_moiety         'C34 H45 N4 O8 Ru2, C34 H42 N4 O8 Ru2'
_chemical_formula_sum            'C68 H87 N8 O16 Ru4'
_chemical_formula_weight         1676.73
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6118(9)
_cell_length_b                   15.1919(12)
_cell_length_c                   22.0273(17)
_cell_angle_alpha                88.880(6)
_cell_angle_beta                 78.068(6)
_cell_angle_gamma                84.835(6)
_cell_volume                     4112.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7350
_cell_measurement_theta_min      1.9200
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3756
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            180369
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -349.73   9.27   1.00    2.00   6.61  -9.84 -31.50    --   359
  2  ω    -68.10 -13.10   1.00    2.00    --   -9.90 114.93 127.10   55
  3  ω    -52.01  18.99   1.00    2.00    --   -9.90  87.17 -19.38   71
  4  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 164.08  116
  5  ω    -57.77  -2.77   1.00    2.00    --   -9.90  97.85-146.28   55
  6  φ    -10.27 348.73   1.00    2.00  81.02  -9.84  31.50    --   359
  7  ω    -52.01  17.99   1.00    2.00    --   -9.90  87.22 -92.14   70
  8  ω   -100.81  15.19   1.00    2.00    --   -9.84 -59.25 -51.92  116
  9  φ   -339.92  19.08   1.00    2.00  15.81  -9.84 -59.25    --   359
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0492456000
_diffrn_orient_matrix_UB_12      -0.0030762000
_diffrn_orient_matrix_UB_13      -0.0225711000
_diffrn_orient_matrix_UB_21      -0.0138092000
_diffrn_orient_matrix_UB_22      0.0427971000
_diffrn_orient_matrix_UB_23      -0.0110378000
_diffrn_orient_matrix_UB_31      0.0267247000
_diffrn_orient_matrix_UB_32      0.0188852000
_diffrn_orient_matrix_UB_33      0.0212584000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7796
_reflns_number_total             14450
_reflns_odcompleteness_completeness 90.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.83
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         14450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0668
_refine_ls_restrained_S_all      0.948
_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)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1715
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C39(H39), C40(H40), C61(H61), C2(H2), C36(H36), C32(H32),
 C17(H17), C43(H43), C22(H22), C51(H51), C27(H27)
2.c Idealised Me refined as rotating group:
 C64(H64A,H64B,H64C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C34(H34A,H34B,
 H34C), C12(H12A,H12B,H12C), C59(H59A,H59B,H59C), C14(H14A,H14B,H14C), C68(H68A,
 H68B,H68C), C48(H48A,H48B,H48C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C),
 C47(H47A,H47B,H47C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C), C63(H63A,H63B,
 H63C), C49(H49A,H49B,H49C), C13(H13A,H13B,H13C), C45(H45A,H45B,H45C), C24(H24A,
 H24B,H24C), C53(H53A,H53B,H53C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C25(H25A,H25B,H25C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.59285(5) 0.22013(4) 0.59164(3) 0.03635(19) Uani 1 1 d . . . . .
Ru2 Ru 0.51837(5) 0.16683(4) 0.81687(3) 0.03985(19) Uani 1 1 d . . . . .
Ru3 Ru 0.71357(5) 0.65031(4) 0.83736(3) 0.0422(2) Uani 1 1 d . . . . .
Ru4 Ru 0.84995(5) 0.69876(4) 0.61374(3) 0.03930(19) Uani 1 1 d . . . . .
O7 O 0.3643(4) 0.1831(4) 0.8019(2) 0.0425(13) Uani 1 1 d . . . . .
O15 O 0.7430(4) 0.6297(3) 0.5839(2) 0.0354(12) Uani 1 1 d . . . . .
O2 O 0.7142(4) 0.1264(3) 0.5677(2) 0.0367(12) Uani 1 1 d . . . . .
O5 O 0.5084(4) 0.0375(3) 0.8162(2) 0.0428(13) Uani 1 1 d . . . . .
O11 O 0.7098(4) 0.7825(3) 0.8366(2) 0.0445(14) Uani 1 1 d . . . . .
O16 O 0.8957(4) 0.7552(3) 0.5295(2) 0.0441(14) Uani 1 1 d . . . . .
O13 O 0.7275(4) 0.7973(3) 0.6351(2) 0.0380(13) Uani 1 1 d . . . . .
O9 O 0.7234(4) 0.5185(4) 0.8357(2) 0.0482(14) Uani 1 1 d . . . . .
O4 O 0.4710(4) 0.3139(4) 0.6171(2) 0.0415(13) Uani 1 1 d . . . . .
O8 O 0.5277(4) 0.2974(4) 0.8145(2) 0.0443(14) Uani 1 1 d . . . . .
N6 N 0.7211(5) 0.6512(4) 0.7447(3) 0.0340(15) Uani 1 1 d . . . . .
O1 O 0.6309(4) 0.2831(4) 0.5086(2) 0.0440(14) Uani 1 1 d . . . . .
O3 O 0.7003(4) 0.2919(4) 0.6221(2) 0.0401(13) Uani 1 1 d . . . . .
O14 O 0.9554(4) 0.7683(4) 0.6454(2) 0.0449(14) Uani 1 1 d . . . . .
O6 O 0.4516(4) 0.1783(4) 0.9088(2) 0.0493(15) Uani 1 1 d . . . . .
O10 O 0.6948(5) 0.6532(4) 0.9306(2) 0.0550(16) Uani 1 1 d . . . . .
N4 N 0.6757(5) 0.1532(4) 0.8242(3) 0.0401(16) Uani 1 1 d . . . . .
O12 O 0.8767(4) 0.6389(4) 0.8314(2) 0.0514(15) Uani 1 1 d . . . . .
N1 N 0.4824(5) 0.1450(4) 0.5698(3) 0.0365(15) Uani 1 1 d . . . . .
N7 N 0.8144(5) 0.6371(4) 0.6968(3) 0.0345(15) Uani 1 1 d . . . . .
N5 N 0.5546(5) 0.6638(4) 0.8352(3) 0.0390(16) Uani 1 1 d . . . . .
N3 N 0.5937(5) 0.1586(4) 0.7258(3) 0.0355(15) Uani 1 1 d . . . . .
N8 N 0.9690(5) 0.5995(4) 0.6029(3) 0.0422(17) Uani 1 1 d . . . . .
N2 N 0.5472(4) 0.1574(4) 0.6731(3) 0.0345(15) Uani 1 1 d . . . . .
C65 C 0.7064(6) 0.6487(5) 0.5348(4) 0.041(2) Uani 1 1 d . . . . .
C7 C 0.7472(6) 0.1536(5) 0.7675(3) 0.0393(19) Uani 1 1 d . . . . .
C5 C 0.4647(6) 0.1102(5) 0.6758(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.433019 0.083047 0.712475 0.052 Uiso 1 1 calc R . . . .
C37 C 0.4239(7) 0.6928(6) 0.7777(4) 0.052(2) Uani 1 1 d . . . . .
C6 C 0.7002(6) 0.1544(5) 0.7154(3) 0.041(2) Uani 1 1 d . . . . .
H6 H 0.742283 0.152117 0.675316 0.050 Uiso 1 1 calc R . . . .
C10 C 0.7346(7) 0.1496(5) 0.8689(4) 0.046(2) Uani 1 1 d . . . . .
C8 C 0.8538(6) 0.1529(5) 0.7759(4) 0.043(2) Uani 1 1 d . . . . .
C60 C 0.7395(7) 0.8733(6) 0.6551(4) 0.046(2) Uani 1 1 d . . . . .
C39 C 0.6274(6) 0.6688(5) 0.7278(4) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.622617 0.675469 0.686349 0.053 Uiso 1 1 calc R . . . .
C67 C 0.8411(7) 0.7529(6) 0.4864(4) 0.053(2) Uani 1 1 d . . . . .
C4 C 0.4267(6) 0.1023(5) 0.6220(4) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.7215(7) 0.2658(6) 0.4707(3) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.8837(6) 0.5736(5) 0.7064(4) 0.0386(19) Uani 1 1 d . . . . .
H40 H 0.875604 0.544239 0.744291 0.046 Uiso 1 1 calc R . . . .
C64 C 0.6115(6) 0.6008(6) 0.5281(4) 0.055(2) Uani 1 1 d . . . . .
H64A H 0.634767 0.539564 0.519763 0.083 Uiso 1 1 calc GR . . . .
H64B H 0.581167 0.625976 0.494486 0.083 Uiso 1 1 calc GR . . . .
H64C H 0.557407 0.606068 0.565885 0.083 Uiso 1 1 calc GR . . . .
C61 C 0.8359(7) 0.8999(6) 0.6673(4) 0.053(2) Uani 1 1 d . . . . .
H61 H 0.834109 0.958300 0.679779 0.064 Uiso 1 1 calc R . . . .
C31 C 0.3098(8) 0.2564(7) 0.8000(4) 0.059(2) Uani 1 1 d . . . . .
C38 C 0.5347(6) 0.6771(5) 0.7763(4) 0.042(2) Uani 1 1 d . . . . .
C1 C 0.4432(6) 0.1209(6) 0.5203(4) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.3623(6) 0.0642(6) 0.5408(4) 0.056(3) Uani 1 1 d . . . . .
H2 H 0.322978 0.038428 0.515584 0.067 Uiso 1 1 calc R . . . .
C36 C 0.3769(7) 0.6876(6) 0.8403(5) 0.059(3) Uani 1 1 d . . . . .
H36 H 0.302566 0.693994 0.856844 0.071 Uiso 1 1 calc R . . . .
C23 C 0.4841(7) 0.3903(6) 0.6359(4) 0.049(2) Uani 1 1 d . . . . .
C62 C 0.9333(7) 0.8496(7) 0.6631(4) 0.055(2) Uani 1 1 d . . . . .
C33 C 0.4507(8) 0.3558(6) 0.8125(3) 0.051(2) Uani 1 1 d . . . . .
C11 C 0.4847(7) 0.1527(6) 0.4567(4) 0.059(3) Uani 1 1 d . . . . .
H11A H 0.425048 0.179158 0.439785 0.088 Uiso 1 1 calc GR . . . .
H11B H 0.520493 0.103926 0.431194 0.088 Uiso 1 1 calc GR . . . .
H11C H 0.535368 0.195852 0.457940 0.088 Uiso 1 1 calc GR . . . .
C50 C 0.7320(7) 0.4681(6) 0.8816(4) 0.053(2) Uani 1 1 d . . . . .
C35 C 0.4570(7) 0.6717(6) 0.8745(4) 0.053(2) Uani 1 1 d . . . . .
C32 C 0.3463(7) 0.3391(6) 0.8062(4) 0.058(2) Uani 1 1 d . . . . .
H32 H 0.296238 0.387932 0.806077 0.069 Uiso 1 1 calc R . . . .
C17 C 0.8000(7) 0.1990(6) 0.4773(4) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.864541 0.197787 0.447799 0.064 Uiso 1 1 calc R . . . .
C9 C 0.8455(7) 0.1485(5) 0.8407(4) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.884770 0.094663 0.851649 0.064 Uiso 1 1 calc R . . . .
H9B H 0.876591 0.198511 0.854775 0.064 Uiso 1 1 calc R . . . .
C18 C 0.7952(6) 0.1345(6) 0.5214(4) 0.048(2) Uani 1 1 d . . . . .
C20 C 0.7685(7) 0.4090(6) 0.6651(4) 0.067(3) Uani 1 1 d . . . . .
H20A H 0.757861 0.403053 0.709406 0.100 Uiso 1 1 calc GR . . . .
H20B H 0.768219 0.470445 0.654125 0.100 Uiso 1 1 calc GR . . . .
H20C H 0.837008 0.378637 0.646078 0.100 Uiso 1 1 calc GR . . . .
C41 C 0.9706(6) 0.5504(6) 0.6582(4) 0.045(2) Uani 1 1 d . . . . .
C44 C 1.0552(7) 0.5624(6) 0.5602(4) 0.054(2) Uani 1 1 d . . . . .
C66 C 0.7494(6) 0.7060(6) 0.4881(3) 0.046(2) Uani 1 1 d . . . . .
C34 C 0.4771(7) 0.4505(5) 0.8157(4) 0.061(3) Uani 1 1 d . . . . .
H34A H 0.498601 0.459952 0.854251 0.091 Uiso 1 1 calc GR . . . .
H34B H 0.413943 0.489565 0.813185 0.091 Uiso 1 1 calc GR . . . .
H34C H 0.535408 0.462029 0.781802 0.091 Uiso 1 1 calc GR . . . .
C42 C 1.0568(7) 0.4855(6) 0.6486(4) 0.050(2) Uani 1 1 d . . . . .
C43 C 1.1070(7) 0.4945(6) 0.5879(4) 0.060(3) Uani 1 1 d . . . . .
H43 H 1.168089 0.459348 0.568044 0.072 Uiso 1 1 calc R . . . .
C22 C 0.5781(8) 0.4194(6) 0.6483(4) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.574248 0.477552 0.661555 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4575(7) -0.0057(5) 0.8608(4) 0.049(2) Uani 1 1 d . . . . .
C55 C 0.7910(7) 0.8274(6) 0.8348(4) 0.051(2) Uani 1 1 d . . . . .
C12 C 0.2751(7) -0.0043(7) 0.6456(5) 0.077(3) Uani 1 1 d . . . . .
H12A H 0.311075 -0.031110 0.676583 0.116 Uiso 1 1 calc GR . . . .
H12B H 0.255180 -0.049656 0.621395 0.116 Uiso 1 1 calc GR . . . .
H12C H 0.210818 0.031125 0.665409 0.116 Uiso 1 1 calc GR . . . .
C51 C 0.7209(8) 0.4973(6) 0.9416(4) 0.066(3) Uani 1 1 d . . . . .
H51 H 0.727453 0.453532 0.971093 0.079 Uiso 1 1 calc R . . . .
C21 C 0.6785(8) 0.3697(6) 0.6430(4) 0.053(2) Uani 1 1 d . . . . .
C57 C 0.9351(7) 0.7028(7) 0.8261(4) 0.065(3) Uani 1 1 d . . . . .
C3 C 0.3491(6) 0.0520(6) 0.6047(4) 0.052(2) Uani 1 1 d . . . . .
C59 C 0.6394(7) 0.9362(6) 0.6674(4) 0.062(3) Uani 1 1 d . . . . .
H59A H 0.639047 0.974696 0.632372 0.093 Uiso 1 1 calc GR . . . .
H59B H 0.638719 0.970708 0.703580 0.093 Uiso 1 1 calc GR . . . .
H59C H 0.576196 0.903646 0.674265 0.093 Uiso 1 1 calc GR . . . .
C14 C 0.6886(7) 0.1469(6) 0.9358(4) 0.065(3) Uani 1 1 d . . . . .
H14A H 0.635370 0.196285 0.946837 0.098 Uiso 1 1 calc GR . . . .
H14B H 0.745529 0.149741 0.958408 0.098 Uiso 1 1 calc GR . . . .
H14C H 0.654644 0.092883 0.945746 0.098 Uiso 1 1 calc GR . . . .
C28 C 0.4104(7) 0.1146(6) 0.9411(4) 0.052(2) Uani 1 1 d . . . . .
C68 C 0.8911(7) 0.7993(6) 0.4275(4) 0.071(3) Uani 1 1 d . . . . .
H68A H 0.930989 0.846053 0.437473 0.107 Uiso 1 1 calc GR . . . .
H68B H 0.834565 0.823617 0.407222 0.107 Uiso 1 1 calc GR . . . .
H68C H 0.939444 0.757794 0.400386 0.107 Uiso 1 1 calc GR . . . .
C48 C 1.0813(7) 0.5981(6) 0.4956(4) 0.066(3) Uani 1 1 d . . . . .
H48A H 1.026944 0.583797 0.473503 0.099 Uiso 1 1 calc GR . . . .
H48B H 1.151268 0.572231 0.474718 0.099 Uiso 1 1 calc GR . . . .
H48C H 1.082347 0.661079 0.497068 0.099 Uiso 1 1 calc GR . . . .
C46 C 0.3711(7) 0.7105(7) 0.7239(4) 0.077(3) Uani 1 1 d . . . . .
H46A H 0.337254 0.769888 0.726363 0.116 Uiso 1 1 calc GR . . . .
H46B H 0.317033 0.669765 0.724387 0.116 Uiso 1 1 calc GR . . . .
H46C H 0.424930 0.703399 0.686111 0.116 Uiso 1 1 calc GR . . . .
C54 C 0.7663(7) 0.9259(6) 0.8344(4) 0.062(3) Uani 1 1 d . . . . .
H54A H 0.806197 0.949826 0.796731 0.093 Uiso 1 1 calc GR . . . .
H54B H 0.787080 0.951136 0.869342 0.093 Uiso 1 1 calc GR . . . .
H54C H 0.689748 0.939814 0.836784 0.093 Uiso 1 1 calc GR . . . .
C52 C 0.7013(8) 0.5837(7) 0.9640(4) 0.069(3) Uani 1 1 d . . . . .
C47 C 1.0818(7) 0.4191(6) 0.6965(4) 0.075(3) Uani 1 1 d . . . . .
H47A H 1.120836 0.445629 0.723338 0.112 Uiso 1 1 calc GR . . . .
H47B H 1.125391 0.368845 0.676094 0.112 Uiso 1 1 calc GR . . . .
H47C H 1.015057 0.400384 0.720484 0.112 Uiso 1 1 calc GR . . . .
C15 C 0.7365(7) 0.3236(7) 0.4134(4) 0.077(3) Uani 1 1 d . . . . .
H15A H 0.692728 0.305355 0.385883 0.115 Uiso 1 1 calc GR . . . .
H15B H 0.811662 0.318201 0.392702 0.115 Uiso 1 1 calc GR . . . .
H15C H 0.714646 0.384107 0.425217 0.115 Uiso 1 1 calc GR . . . .
C19 C 0.8844(7) 0.0616(6) 0.5178(4) 0.068(3) Uani 1 1 d . . . . .
H19A H 0.894142 0.046174 0.558880 0.101 Uiso 1 1 calc GR . . . .
H19B H 0.950820 0.080908 0.493826 0.101 Uiso 1 1 calc GR . . . .
H19C H 0.865488 0.010878 0.498355 0.101 Uiso 1 1 calc GR . . . .
C56 C 0.8987(8) 0.7922(7) 0.8292(5) 0.070(3) Uani 1 1 d . . . . .
C63 C 1.0292(6) 0.8890(6) 0.6810(4) 0.068(3) Uani 1 1 d . . . . .
H63A H 1.064465 0.846754 0.705037 0.102 Uiso 1 1 calc GR . . . .
H63B H 1.003746 0.941470 0.705193 0.102 Uiso 1 1 calc GR . . . .
H63C H 1.079958 0.903594 0.644180 0.102 Uiso 1 1 calc GR . . . .
C49 C 0.7528(8) 0.3722(6) 0.8670(4) 0.069(3) Uani 1 1 d . . . . .
H49A H 0.689623 0.351348 0.855957 0.104 Uiso 1 1 calc GR . . . .
H49B H 0.768336 0.340318 0.902662 0.104 Uiso 1 1 calc GR . . . .
H49C H 0.813786 0.362859 0.832902 0.104 Uiso 1 1 calc GR . . . .
C13 C 0.9532(6) 0.1550(6) 0.7266(4) 0.058(3) Uani 1 1 d . . . . .
H13A H 0.941913 0.128090 0.689687 0.087 Uiso 1 1 calc GR . . . .
H13B H 1.013328 0.123138 0.740267 0.087 Uiso 1 1 calc GR . . . .
H13C H 0.968907 0.215222 0.717980 0.087 Uiso 1 1 calc GR . . . .
C45 C 0.4433(7) 0.6613(6) 0.9430(4) 0.074(3) Uani 1 1 d . . . . .
H45A H 0.473292 0.603552 0.952377 0.111 Uiso 1 1 calc GR . . . .
H45B H 0.367293 0.668435 0.961904 0.111 Uiso 1 1 calc GR . . . .
H45C H 0.480435 0.705312 0.958883 0.111 Uiso 1 1 calc GR . . . .
C24 C 0.3821(7) 0.4530(6) 0.6473(4) 0.068(3) Uani 1 1 d . . . . .
H24A H 0.365516 0.472299 0.608269 0.102 Uiso 1 1 calc GR . . . .
H24B H 0.393274 0.503257 0.670211 0.102 Uiso 1 1 calc GR . . . .
H24C H 0.322679 0.423339 0.670631 0.102 Uiso 1 1 calc GR . . . .
C27 C 0.4117(7) 0.0281(6) 0.9202(4) 0.064(3) Uani 1 1 d . . . . .
H27 H 0.378248 -0.011666 0.949047 0.077 Uiso 1 1 calc R . . . .
C53 C 0.6799(9) 0.6006(7) 1.0331(4) 0.093(4) Uani 1 1 d . . . . .
H53A H 0.719286 0.648857 1.041092 0.140 Uiso 1 1 calc GR . . . .
H53B H 0.703506 0.548494 1.053802 0.140 Uiso 1 1 calc GR . . . .
H53C H 0.603478 0.615072 1.048317 0.140 Uiso 1 1 calc GR . . . .
C29 C 0.3621(9) 0.1375(7) 1.0089(4) 0.089(4) Uani 1 1 d . . . . .
H29A H 0.415223 0.121305 1.033614 0.134 Uiso 1 1 calc GR . . . .
H29B H 0.299147 0.105695 1.023108 0.134 Uiso 1 1 calc GR . . . .
H29C H 0.341510 0.199830 1.012625 0.134 Uiso 1 1 calc GR . . . .
C30 C 0.1953(7) 0.2496(7) 0.7895(5) 0.084(3) Uani 1 1 d . . . . .
H30A H 0.199189 0.223907 0.749544 0.126 Uiso 1 1 calc GR . . . .
H30B H 0.157460 0.307471 0.791241 0.126 Uiso 1 1 calc GR . . . .
H30C H 0.157015 0.212987 0.821159 0.126 Uiso 1 1 calc GR . . . .
C25 C 0.4516(8) -0.1012(6) 0.8497(4) 0.067(3) Uani 1 1 d . . . . .
H25A H 0.417250 -0.107668 0.815182 0.100 Uiso 1 1 calc GR . . . .
H25B H 0.410005 -0.126985 0.886026 0.100 Uiso 1 1 calc GR . . . .
H25C H 0.523771 -0.130451 0.840595 0.100 Uiso 1 1 calc GR . . . .
C58 C 1.0578(7) 0.6745(8) 0.8140(6) 0.115(5) Uani 1 1 d . . . . .
H58A H 1.072849 0.633573 0.845544 0.172 Uiso 1 1 calc GR . . . .
H58B H 1.097132 0.725547 0.814855 0.172 Uiso 1 1 calc GR . . . .
H58C H 1.079968 0.646686 0.774089 0.172 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 1.988(5) . ?
Ru1 O4 1.996(5) . ?
Ru1 O1 2.035(5) . ?
Ru1 O3 2.037(5) . ?
Ru1 N1 2.015(6) . ?
Ru1 N2 2.017(6) . ?
Ru2 O7 2.030(5) . ?
Ru2 O5 1.981(5) . ?
Ru2 O8 1.996(5) . ?
Ru2 O6 2.031(5) . ?
Ru2 N4 2.016(6) . ?
Ru2 N3 2.035(6) . ?
Ru3 O11 2.004(5) . ?
Ru3 O9 1.996(5) . ?
Ru3 N6 2.024(6) . ?
Ru3 O10 2.019(5) . ?
Ru3 O12 2.027(5) . ?
Ru3 N5 2.007(6) . ?
Ru4 O15 2.000(5) . ?
Ru4 O16 2.024(5) . ?
Ru4 O13 2.040(5) . ?
Ru4 O14 2.008(5) . ?
Ru4 N7 2.023(6) . ?
Ru4 N8 2.011(6) . ?
O7 C31 1.259(10) . ?
O15 C65 1.281(8) . ?
O2 C18 1.300(9) . ?
O5 C26 1.265(9) . ?
O11 C55 1.275(9) . ?
O16 C67 1.285(9) . ?
O13 C60 1.275(9) . ?
O9 C50 1.274(9) . ?
O4 C23 1.275(9) . ?
O8 C33 1.263(10) . ?
N6 N7 1.413(7) . ?
N6 C39 1.314(9) . ?
O1 C16 1.278(8) . ?
O3 C21 1.262(10) . ?
O14 C62 1.293(10) . ?
O6 C28 1.274(9) . ?
O10 C52 1.281(11) . ?
N4 C7 1.381(9) . ?
N4 C10 1.349(9) . ?
O12 C57 1.261(10) . ?
N1 C4 1.398(9) . ?
N1 C1 1.356(9) . ?
N7 C40 1.287(9) . ?
N5 C38 1.380(9) . ?
N5 C35 1.348(9) . ?
N3 N2 1.405(8) . ?
N3 C6 1.311(8) . ?
N8 C41 1.417(10) . ?
N8 C44 1.368(9) . ?
N2 C5 1.307(9) . ?
C65 C64 1.488(10) . ?
C65 C66 1.389(11) . ?
C7 C6 1.397(10) . ?
C7 C8 1.394(10) . ?
C5 C4 1.380(10) . ?
C37 C38 1.390(11) . ?
C37 C36 1.388(11) . ?
C37 C46 1.484(12) . ?
C10 C9 1.406(11) . ?
C10 C14 1.468(10) . ?
C8 C9 1.410(10) . ?
C8 C13 1.482(10) . ?
C60 C61 1.395(11) . ?
C60 C59 1.493(10) . ?
C39 C38 1.410(10) . ?
C67 C66 1.405(11) . ?
C67 C68 1.512(11) . ?
C4 C3 1.410(10) . ?
C16 C17 1.380(11) . ?
C16 C15 1.513(11) . ?
C40 C41 1.385(10) . ?
C61 C62 1.373(11) . ?
C31 C32 1.395(12) . ?
C31 C30 1.522(11) . ?
C1 C2 1.392(11) . ?
C1 C11 1.478(11) . ?
C2 C3 1.394(11) . ?
C36 C35 1.381(12) . ?
C23 C22 1.382(11) . ?
C23 C24 1.510(11) . ?
C62 C63 1.521(10) . ?
C33 C32 1.398(11) . ?
C33 C34 1.511(11) . ?
C50 C51 1.377(11) . ?
C50 C49 1.487(11) . ?
C35 C45 1.490(11) . ?
C17 C18 1.362(11) . ?
C18 C19 1.497(11) . ?
C20 C21 1.499(10) . ?
C41 C42 1.385(11) . ?
C44 C43 1.372(12) . ?
C44 C48 1.495(11) . ?
C42 C43 1.365(11) . ?
C42 C47 1.507(12) . ?
C22 C21 1.399(12) . ?
C26 C27 1.403(11) . ?
C26 C25 1.486(10) . ?
C55 C54 1.502(11) . ?
C55 C56 1.396(12) . ?
C12 C3 1.477(12) . ?
C51 C52 1.395(12) . ?
C57 C56 1.392(13) . ?
C57 C58 1.537(12) . ?
C28 C27 1.398(11) . ?
C28 C29 1.525(11) . ?
C52 C53 1.513(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 O4 179.1(2) . . ?
O2 Ru1 O1 92.6(2) . . ?
O2 Ru1 O3 87.5(2) . . ?
O2 Ru1 N1 93.0(2) . . ?
O2 Ru1 N2 89.1(2) . . ?
O4 Ru1 O1 88.2(2) . . ?
O4 Ru1 O3 92.2(2) . . ?
O4 Ru1 N1 87.3(2) . . ?
O4 Ru1 N2 90.1(2) . . ?
O1 Ru1 O3 87.8(2) . . ?
N1 Ru1 O1 97.5(2) . . ?
N1 Ru1 O3 174.6(2) . . ?
N1 Ru1 N2 79.9(2) . . ?
N2 Ru1 O1 177.0(2) . . ?
N2 Ru1 O3 94.7(2) . . ?
O7 Ru2 O6 87.0(2) . . ?
O7 Ru2 N3 96.1(2) . . ?
O5 Ru2 O7 88.1(2) . . ?
O5 Ru2 O8 178.0(2) . . ?
O5 Ru2 O6 93.5(2) . . ?
O5 Ru2 N4 93.0(2) . . ?
O5 Ru2 N3 88.4(2) . . ?
O8 Ru2 O7 90.9(2) . . ?
O8 Ru2 O6 88.2(2) . . ?
O8 Ru2 N4 87.8(2) . . ?
O8 Ru2 N3 90.0(2) . . ?
O6 Ru2 N3 176.4(2) . . ?
N4 Ru2 O7 175.2(2) . . ?
N4 Ru2 O6 97.5(2) . . ?
N4 Ru2 N3 79.3(2) . . ?
O11 Ru3 N6 89.8(2) . . ?
O11 Ru3 O10 88.8(2) . . ?
O11 Ru3 O12 91.2(2) . . ?
O11 Ru3 N5 87.8(2) . . ?
O9 Ru3 O11 177.6(2) . . ?
O9 Ru3 N6 89.0(2) . . ?
O9 Ru3 O10 92.5(2) . . ?
O9 Ru3 O12 86.9(2) . . ?
O9 Ru3 N5 94.0(2) . . ?
N6 Ru3 O12 95.6(2) . . ?
O10 Ru3 N6 175.9(2) . . ?
O10 Ru3 O12 88.3(2) . . ?
N5 Ru3 N6 79.4(2) . . ?
N5 Ru3 O10 96.6(2) . . ?
N5 Ru3 O12 175.0(2) . . ?
O15 Ru4 O16 92.1(2) . . ?
O15 Ru4 O13 86.94(19) . . ?
O15 Ru4 O14 178.85(19) . . ?
O15 Ru4 N7 89.0(2) . . ?
O15 Ru4 N8 95.1(2) . . ?
O16 Ru4 O13 88.9(2) . . ?
O14 Ru4 O16 88.8(2) . . ?
O14 Ru4 O13 92.4(2) . . ?
O14 Ru4 N7 90.0(2) . . ?
O14 Ru4 N8 85.4(2) . . ?
N7 Ru4 O16 175.9(2) . . ?
N7 Ru4 O13 95.0(2) . . ?
N8 Ru4 O16 97.0(2) . . ?
N8 Ru4 O13 173.6(2) . . ?
N8 Ru4 N7 79.0(3) . . ?
C31 O7 Ru2 125.1(5) . . ?
C65 O15 Ru4 123.7(5) . . ?
C18 O2 Ru1 122.9(5) . . ?
C26 O5 Ru2 124.4(5) . . ?
C55 O11 Ru3 125.9(5) . . ?
C67 O16 Ru4 122.9(5) . . ?
C60 O13 Ru4 124.1(5) . . ?
C50 O9 Ru3 125.2(5) . . ?
C23 O4 Ru1 123.5(5) . . ?
C33 O8 Ru2 126.3(5) . . ?
N7 N6 Ru3 127.8(4) . . ?
C39 N6 Ru3 115.2(5) . . ?
C39 N6 N7 116.9(6) . . ?
C16 O1 Ru1 122.3(5) . . ?
C21 O3 Ru1 124.5(5) . . ?
C62 O14 Ru4 123.2(5) . . ?
C28 O6 Ru2 122.7(5) . . ?
C52 O10 Ru3 123.4(6) . . ?
C7 N4 Ru2 113.1(5) . . ?
C10 N4 Ru2 138.9(6) . . ?
C10 N4 C7 107.8(6) . . ?
C57 O12 Ru3 124.8(6) . . ?
C4 N1 Ru1 111.7(4) . . ?
C1 N1 Ru1 140.9(6) . . ?
C1 N1 C4 107.5(6) . . ?
N6 N7 Ru4 128.9(5) . . ?
C40 N7 Ru4 115.9(5) . . ?
C40 N7 N6 115.1(6) . . ?
C38 N5 Ru3 113.4(5) . . ?
C35 N5 Ru3 139.7(6) . . ?
C35 N5 C38 106.5(7) . . ?
N2 N3 Ru2 128.9(4) . . ?
C6 N3 Ru2 115.0(5) . . ?
C6 N3 N2 116.1(6) . . ?
C41 N8 Ru4 112.8(5) . . ?
C44 N8 Ru4 141.9(6) . . ?
C44 N8 C41 105.2(7) . . ?
N3 N2 Ru1 127.8(4) . . ?
C5 N2 Ru1 114.5(5) . . ?
C5 N2 N3 117.7(6) . . ?
O15 C65 C64 114.7(7) . . ?
O15 C65 C66 126.0(7) . . ?
C66 C65 C64 119.3(7) . . ?
N4 C7 C6 115.8(7) . . ?
N4 C7 C8 110.3(7) . . ?
C8 C7 C6 133.8(7) . . ?
N2 C5 C4 117.2(7) . . ?
C38 C37 C46 127.0(8) . . ?
C36 C37 C38 103.6(8) . . ?
C36 C37 C46 129.4(9) . . ?
N3 C6 C7 116.5(7) . . ?
N4 C10 C9 108.7(7) . . ?
N4 C10 C14 124.6(8) . . ?
C9 C10 C14 126.6(8) . . ?
C7 C8 C9 105.0(7) . . ?
C7 C8 C13 126.7(7) . . ?
C9 C8 C13 128.3(7) . . ?
O13 C60 C61 125.4(8) . . ?
O13 C60 C59 115.6(7) . . ?
C61 C60 C59 119.0(8) . . ?
N6 C39 C38 115.9(7) . . ?
O16 C67 C66 126.3(8) . . ?
O16 C67 C68 113.5(8) . . ?
C66 C67 C68 119.9(8) . . ?
N1 C4 C3 109.7(7) . . ?
C5 C4 N1 115.9(6) . . ?
C5 C4 C3 134.1(8) . . ?
O1 C16 C17 125.6(8) . . ?
O1 C16 C15 114.0(8) . . ?
C17 C16 C15 120.3(8) . . ?
N7 C40 C41 117.5(8) . . ?
C62 C61 C60 127.3(8) . . ?
O7 C31 C32 125.7(9) . . ?
O7 C31 C30 114.3(8) . . ?
C32 C31 C30 120.0(9) . . ?
N5 C38 C37 111.3(7) . . ?
N5 C38 C39 115.3(7) . . ?
C37 C38 C39 133.4(8) . . ?
N1 C1 C2 108.5(8) . . ?
N1 C1 C11 122.5(8) . . ?
C2 C1 C11 129.0(8) . . ?
C1 C2 C3 109.8(7) . . ?
C35 C36 C37 109.9(8) . . ?
O4 C23 C22 127.5(8) . . ?
O4 C23 C24 114.2(7) . . ?
C22 C23 C24 118.3(8) . . ?
O14 C62 C61 127.1(7) . . ?
O14 C62 C63 112.9(8) . . ?
C61 C62 C63 120.0(9) . . ?
O8 C33 C32 125.1(8) . . ?
O8 C33 C34 115.9(8) . . ?
C32 C33 C34 119.0(9) . . ?
O9 C50 C51 124.2(8) . . ?
O9 C50 C49 115.3(8) . . ?
C51 C50 C49 120.5(8) . . ?
N5 C35 C36 108.7(8) . . ?
N5 C35 C45 123.3(8) . . ?
C36 C35 C45 128.0(8) . . ?
C31 C32 C33 126.4(9) . . ?
C18 C17 C16 128.5(8) . . ?
C10 C9 C8 108.1(7) . . ?
O2 C18 C17 125.4(8) . . ?
O2 C18 C19 113.4(8) . . ?
C17 C18 C19 121.2(8) . . ?
C40 C41 N8 114.2(7) . . ?
C42 C41 N8 110.2(7) . . ?
C42 C41 C40 135.4(9) . . ?
N8 C44 C43 108.8(8) . . ?
N8 C44 C48 120.9(8) . . ?
C43 C44 C48 130.3(9) . . ?
C65 C66 C67 125.9(8) . . ?
C41 C42 C47 125.0(8) . . ?
C43 C42 C41 105.0(8) . . ?
C43 C42 C47 130.0(8) . . ?
C42 C43 C44 110.8(8) . . ?
C23 C22 C21 126.2(8) . . ?
O5 C26 C27 125.4(8) . . ?
O5 C26 C25 116.5(7) . . ?
C27 C26 C25 118.1(8) . . ?
O11 C55 C54 115.3(8) . . ?
O11 C55 C56 125.3(8) . . ?
C56 C55 C54 119.2(8) . . ?
C50 C51 C52 128.5(9) . . ?
O3 C21 C20 115.7(9) . . ?
O3 C21 C22 125.5(8) . . ?
C22 C21 C20 118.8(8) . . ?
O12 C57 C56 126.5(9) . . ?
O12 C57 C58 113.6(9) . . ?
C56 C57 C58 119.9(9) . . ?
C4 C3 C12 126.8(8) . . ?
C2 C3 C4 104.5(7) . . ?
C2 C3 C12 128.6(8) . . ?
O6 C28 C27 125.6(8) . . ?
O6 C28 C29 114.5(8) . . ?
C27 C28 C29 119.8(8) . . ?
O10 C52 C51 125.3(9) . . ?
O10 C52 C53 114.8(9) . . ?
C51 C52 C53 119.9(10) . . ?
C57 C56 C55 126.0(8) . . ?
C26 C27 C28 127.5(9) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.334 0.000 702.6 138.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.452
_oxdiff_exptl_absorpt_empirical_full_min 0.480
