# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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](ClO4)2_autored
_database_code_depnum_ccdc_archive 'CCDC 2301763'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H42 N4 O8 Ru2, 2(Cl O4), 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H46 Cl6 N4 O16 Ru2'
_chemical_formula_weight         1205.61
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.9403(5)
_cell_length_b                   12.6420(2)
_cell_length_c                   22.9581(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.810(4)
_cell_angle_gamma                90
_cell_volume                     4726.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13879
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.2990
_cell_measurement_theta_min      1.9510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.049
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.694
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.855
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67540
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.786
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.855
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -100.21 132.59   0.80    4.00  15.81  -9.84 -59.25    --   291
  2  ω   -100.81  15.19   0.80    4.00    --   -9.84 -59.25 -51.92  145
  3  ω   -100.81  15.19   0.80    4.00    --   -9.84 -59.25  92.08  145
  4  ω   -100.81  15.19   0.80    4.00    --   -9.84 -59.25  20.08  145
  5  ω   -100.81  15.19   0.80    4.00    --   -9.84 -59.25 164.08  145
;
_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      0.0038929000
_diffrn_orient_matrix_UB_12      -0.0550362000
_diffrn_orient_matrix_UB_13      0.0065794000
_diffrn_orient_matrix_UB_21      0.0245705500
_diffrn_orient_matrix_UB_22      0.0107353500
_diffrn_orient_matrix_UB_23      0.0328273000
_diffrn_orient_matrix_UB_31      -0.0357928500
_diffrn_orient_matrix_UB_32      0.0014569500
_diffrn_orient_matrix_UB_33      0.0059250000
_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                6301
_reflns_number_total             8096
_reflns_odcompleteness_completeness 85.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.71
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.105
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.039
_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)+(0.0296P)²+15.4248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0933
_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:
 C7(H7A,H7B), C18(H18A,H18B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C4(H4), C1(H1), C15(H15), C10(H10)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C17(H17A,H17B,H17C), C13(H13A,H13B,H13C)
;
_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 0.30964(2) 0.31122(2) 0.68499(2) 0.02100(6) Uani 1 1 d . . . . .
Cl1 Cl 0.07641(4) 0.70979(5) 0.39606(3) 0.03135(13) Uani 1 1 d . . . . .
Cl2 Cl 0.07491(6) 1.04155(7) 0.47449(5) 0.0563(2) Uani 1 1 d . . . . .
Cl3 Cl 0.02047(7) 1.25776(9) 0.43833(7) 0.0811(4) Uani 1 1 d . . . . .
O1 O 0.38353(11) 0.19795(13) 0.74095(9) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.30087(11) 0.23744(13) 0.60551(8) 0.0260(3) Uani 1 1 d . . . . .
O3 O 0.32069(11) 0.38487(14) 0.76513(9) 0.0280(4) Uani 1 1 d . . . . .
O4 O 0.21338(11) 0.22566(14) 0.68214(9) 0.0289(4) Uani 1 1 d . . . . .
N1 N 0.23826(12) 0.43038(16) 0.62978(10) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.39709(12) 0.41136(16) 0.68128(9) 0.0221(4) Uani 1 1 d . . . . .
O6 O 0.15866(13) 0.66947(18) 0.42514(12) 0.0455(5) Uani 1 1 d . . . . .
O8 O 0.07238(17) 0.80590(18) 0.42708(15) 0.0581(7) Uani 1 1 d . . . . .
O5 O 0.02168(15) 0.6350(2) 0.40289(14) 0.0610(7) Uani 1 1 d . . . . .
C5 C 0.28074(14) 0.51158(18) 0.61856(11) 0.0222(4) Uani 1 1 d . . . . .
O7 O 0.05628(18) 0.7306(3) 0.33005(12) 0.0754(9) Uani 1 1 d . . . . .
C6 C 0.36934(15) 0.49643(19) 0.64820(12) 0.0238(5) Uani 1 1 d . . . . .
H6 H 0.405352 0.547240 0.643363 0.029 Uiso 1 1 calc R . . . .
C7 C 0.48631(14) 0.3958(2) 0.71349(11) 0.0246(5) Uani 1 1 d . . . . .
H7A H 0.514556 0.453312 0.701403 0.029 Uiso 1 1 calc R . . . .
H7B H 0.501173 0.327687 0.699895 0.029 Uiso 1 1 calc R . . . .
C11 C 0.31706(16) 0.1378(2) 0.60452(13) 0.0287(5) Uani 1 1 d . . . . .
C2 C 0.11381(16) 0.5242(2) 0.57144(13) 0.0327(6) Uani 1 1 d . . . . .
H2 H 0.055765 0.527835 0.556032 0.039 Uiso 1 1 calc R . . . .
C3 C 0.15662(17) 0.6059(2) 0.55975(13) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.128241 0.666086 0.535966 0.038 Uiso 1 1 calc R . . . .
C9 C 0.38363(16) 0.1026(2) 0.72214(13) 0.0302(5) Uani 1 1 d . . . . .
C4 C 0.24151(16) 0.5996(2) 0.58301(12) 0.0275(5) Uani 1 1 d . . . . .
H4 H 0.271978 0.654450 0.574730 0.033 Uiso 1 1 calc R . . . .
C1 C 0.15628(15) 0.4364(2) 0.60595(13) 0.0278(5) Uani 1 1 d . . . . .
H1 H 0.126423 0.379393 0.612785 0.033 Uiso 1 1 calc R . . . .
C16 C 0.19123(16) 0.2203(2) 0.72906(15) 0.0319(6) Uani 1 1 d . . . . .
C14 C 0.28797(17) 0.3533(2) 0.80245(13) 0.0329(6) Uani 1 1 d . . . . .
C15 C 0.22697(18) 0.2774(2) 0.78660(14) 0.0356(6) Uani 1 1 d . . . . .
H15 H 0.207169 0.262299 0.818136 0.043 Uiso 1 1 calc R . . . .
C10 C 0.35268(18) 0.0718(2) 0.65796(14) 0.0333(6) Uani 1 1 d . . . . .
H10 H 0.356169 -0.001256 0.649773 0.040 Uiso 1 1 calc R . . . .
C12 C 0.2965(2) 0.0934(2) 0.53889(14) 0.0388(6) Uani 1 1 d . . . . .
H12A H 0.263167 0.144612 0.506320 0.058 Uiso 1 1 calc GR . . . .
H12B H 0.265526 0.027458 0.533448 0.058 Uiso 1 1 calc GR . . . .
H12C H 0.347279 0.079147 0.534059 0.058 Uiso 1 1 calc GR . . . .
C8 C 0.4206(2) 0.0223(2) 0.77470(16) 0.0424(7) Uani 1 1 d . . . . .
H8A H 0.472168 0.049769 0.807506 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.431346 -0.043318 0.756796 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.382241 0.007882 0.794088 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.12110(18) 0.1465(2) 0.71778(16) 0.0399(7) Uani 1 1 d . . . . .
H17A H 0.085494 0.143196 0.671742 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.089477 0.172430 0.740812 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.142478 0.075793 0.733413 0.060 Uiso 1 1 calc GR . . . .
C13 C 0.3177(2) 0.4083(3) 0.86570(14) 0.0434(7) Uani 1 1 d . . . . .
H13A H 0.376846 0.396724 0.889495 0.065 Uiso 1 1 calc GR . . . .
H13B H 0.288901 0.380117 0.890392 0.065 Uiso 1 1 calc GR . . . .
H13C H 0.306750 0.484320 0.858744 0.065 Uiso 1 1 calc GR . . . .
C18 C 0.0651(3) 1.1680(3) 0.5031(2) 0.0661(11) Uani 1 1 d . . . . .
H18A H 0.119892 1.194175 0.532934 0.079 Uiso 1 1 calc R . . . .
H18B H 0.030286 1.163261 0.526914 0.079 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 2.0072(17) . ?
Ru1 O2 1.9960(17) . ?
Ru1 O3 1.9963(17) . ?
Ru1 O4 2.0155(17) . ?
Ru1 N1 2.038(2) . ?
Ru1 N2 2.0454(19) . ?
Cl1 O6 1.434(2) . ?
Cl1 O8 1.425(2) . ?
Cl1 O5 1.419(2) . ?
Cl1 O7 1.427(3) . ?
Cl2 C18 1.765(4) . ?
Cl3 C18 1.772(5) . ?
O1 C9 1.281(3) . ?
O2 C11 1.295(3) . ?
O3 C14 1.288(3) . ?
O4 C16 1.297(3) . ?
N1 C5 1.366(3) . ?
N1 C1 1.339(3) . ?
N2 C6 1.290(3) . ?
N2 C7 1.468(3) . ?
C5 C6 1.456(3) . ?
C5 C4 1.385(3) . ?
C7 C7 1.537(5) 2_656 ?
C11 C10 1.397(4) . ?
C11 C12 1.501(4) . ?
C2 C3 1.379(4) . ?
C2 C1 1.390(4) . ?
C3 C4 1.389(4) . ?
C9 C10 1.394(4) . ?
C9 C8 1.502(4) . ?
C16 C15 1.402(4) . ?
C16 C17 1.498(4) . ?
C14 C15 1.384(4) . ?
C14 C13 1.493(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 O4 87.97(7) . . ?
O1 Ru1 N1 177.76(8) . . ?
O1 Ru1 N2 98.99(8) . . ?
O2 Ru1 O1 91.68(7) . . ?
O2 Ru1 O3 178.93(7) . . ?
O2 Ru1 O4 88.95(7) . . ?
O2 Ru1 N1 89.36(7) . . ?
O2 Ru1 N2 91.07(7) . . ?
O3 Ru1 O1 87.67(7) . . ?
O3 Ru1 O4 91.87(8) . . ?
O3 Ru1 N1 91.26(8) . . ?
O3 Ru1 N2 88.20(8) . . ?
O4 Ru1 N1 94.03(8) . . ?
O4 Ru1 N2 173.04(8) . . ?
N1 Ru1 N2 79.01(8) . . ?
O8 Cl1 O6 109.18(16) . . ?
O8 Cl1 O7 109.28(19) . . ?
O5 Cl1 O6 109.66(16) . . ?
O5 Cl1 O8 109.30(16) . . ?
O5 Cl1 O7 111.20(19) . . ?
O7 Cl1 O6 108.20(15) . . ?
C9 O1 Ru1 123.35(18) . . ?
C11 O2 Ru1 122.57(17) . . ?
C14 O3 Ru1 124.85(18) . . ?
C16 O4 Ru1 123.92(18) . . ?
C5 N1 Ru1 114.72(15) . . ?
C1 N1 Ru1 126.32(17) . . ?
C1 N1 C5 118.9(2) . . ?
C6 N2 Ru1 115.29(16) . . ?
C6 N2 C7 118.6(2) . . ?
C7 N2 Ru1 126.13(15) . . ?
N1 C5 C6 113.5(2) . . ?
N1 C5 C4 122.0(2) . . ?
C4 C5 C6 124.5(2) . . ?
N2 C6 C5 117.4(2) . . ?
N2 C7 C7 109.4(2) . 2_656 ?
O2 C11 C10 126.1(2) . . ?
O2 C11 C12 114.7(2) . . ?
C10 C11 C12 119.2(2) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 C4 119.5(2) . . ?
O1 C9 C10 124.2(2) . . ?
O1 C9 C8 115.4(3) . . ?
C10 C9 C8 120.4(2) . . ?
C5 C4 C3 118.5(2) . . ?
N1 C1 C2 121.6(2) . . ?
O4 C16 C15 125.3(2) . . ?
O4 C16 C17 114.6(3) . . ?
C15 C16 C17 120.1(3) . . ?
O3 C14 C15 124.8(3) . . ?
O3 C14 C13 115.2(3) . . ?
C15 C14 C13 119.9(3) . . ?
C14 C15 C16 127.1(3) . . ?
C9 C10 C11 126.5(2) . . ?
Cl2 C18 Cl3 110.4(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 1.450
_oxdiff_exptl_absorpt_empirical_full_min 0.799
####################################################################### 
# 
# 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 2301886'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H42 N4 O10 Ru2'
_chemical_formula_sum            'C35 H42 N4 O10 Ru2'
_chemical_formula_weight         880.86
_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                   10.986(2)
_cell_length_b                   13.108(3)
_cell_length_c                   15.434(3)
_cell_angle_alpha                67.924(3)
_cell_angle_beta                 72.987(4)
_cell_angle_gamma                77.492(4)
_cell_volume                     1955.3(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6589
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1071 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.7280. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40197
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.178
_diffrn_reflns_theta_max         25.178
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4955
_reflns_number_total             7005
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         1.564
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.088
_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)+(0.0406P)²+20.5187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1689
_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:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C15(H15), C14(H14), C13(H13), C12(H12),
 C28(H28), C33(H33), C23(H23), C18(H18)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C35(H35A,H35B,
 H35C), C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C20(H20A,
 H20B,H20C)
;
_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 0.58801(7) 0.09297(6) 0.22302(5) 0.0234(2) Uani 1 1 d . . . . .
Ru2 Ru 0.68449(7) 0.57034(6) 0.21858(5) 0.0242(2) Uani 1 1 d . . . . .
O9 O 0.2283(6) 0.2530(5) 0.2942(4) 0.0288(15) Uani 1 1 d . . . . .
O10 O 0.3018(6) 0.5508(5) 0.3447(5) 0.0303(15) Uani 1 1 d . . . . .
O5 O 0.8639(6) 0.5962(5) 0.2102(4) 0.0306(15) Uani 1 1 d . . . . .
O6 O 0.7210(6) 0.4088(5) 0.2959(4) 0.0311(15) Uani 1 1 d . . . . .
O8 O 0.7574(6) 0.5254(5) 0.0981(4) 0.0268(14) Uani 1 1 d . . . . .
O7 O 0.6536(5) 0.7312(5) 0.1437(4) 0.0242(14) Uani 1 1 d . . . . .
O3 O 0.6023(6) 0.0302(5) 0.3611(4) 0.0319(15) Uani 1 1 d . . . . .
O4 O 0.7227(6) -0.0294(5) 0.1924(4) 0.0303(15) Uani 1 1 d . . . . .
O2 O 0.5823(6) 0.1469(5) 0.0834(4) 0.0274(14) Uani 1 1 d . . . . .
O1 O 0.7378(6) 0.1771(5) 0.1968(4) 0.0305(15) Uani 1 1 d . . . . .
N1 N 0.4314(7) 0.0159(6) 0.2540(5) 0.0240(17) Uani 1 1 d . . . . .
N2 N 0.4490(7) 0.2085(6) 0.2568(5) 0.0264(17) Uani 1 1 d . . . . .
N3 N 0.5018(7) 0.5457(6) 0.2386(5) 0.0256(17) Uani 1 1 d . . . . .
N4 N 0.6042(7) 0.6126(6) 0.3379(5) 0.0290(18) Uani 1 1 d . . . . .
C5 C 0.3164(9) 0.0780(7) 0.2747(6) 0.0229(19) Uani 1 1 d . . . . .
C4 C 0.2009(9) 0.0395(8) 0.2961(7) 0.029(2) Uani 1 1 d . . . . .
H4 H 0.122582 0.085650 0.307352 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2009(9) -0.0688(8) 0.3011(6) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.122519 -0.099426 0.319848 0.037 Uiso 1 1 calc R . . . .
C2 C 0.3152(9) -0.1305(8) 0.2786(6) 0.027(2) Uani 1 1 d . . . . .
H2 H 0.316514 -0.203350 0.278930 0.032 Uiso 1 1 calc R . . . .
C1 C 0.4283(9) -0.0871(7) 0.2555(6) 0.025(2) Uani 1 1 d . . . . .
H1 H 0.506889 -0.131047 0.240019 0.030 Uiso 1 1 calc R . . . .
C6 C 0.3281(8) 0.1915(7) 0.2738(6) 0.0205(19) Uani 1 1 d . . . . .
C7 C 0.4732(9) 0.3135(8) 0.2644(6) 0.029(2) Uani 1 1 d . . . . .
H7A H 0.546753 0.297261 0.294272 0.035 Uiso 1 1 calc R . . . .
H7B H 0.396944 0.341454 0.306092 0.035 Uiso 1 1 calc R . . . .
C8 C 0.5017(10) 0.4013(7) 0.1660(7) 0.032(2) Uani 1 1 d . . . . .
H8A H 0.459296 0.388667 0.123094 0.038 Uiso 1 1 calc R . . . .
H8B H 0.595296 0.395085 0.138141 0.038 Uiso 1 1 calc R . . . .
C9 C 0.4547(9) 0.5176(7) 0.1717(7) 0.030(2) Uani 1 1 d . . . . .
H9A H 0.480264 0.572012 0.106583 0.037 Uiso 1 1 calc R . . . .
H9B H 0.359859 0.526018 0.190508 0.037 Uiso 1 1 calc R . . . .
C15 C 0.6628(9) 0.6545(8) 0.3792(7) 0.031(2) Uani 1 1 d . . . . .
H15 H 0.750703 0.664619 0.352432 0.037 Uiso 1 1 calc R . . . .
C14 C 0.5992(9) 0.6838(8) 0.4602(7) 0.032(2) Uani 1 1 d . . . . .
H14 H 0.643453 0.711975 0.489244 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4716(9) 0.6713(8) 0.4976(6) 0.031(2) Uani 1 1 d . . . . .
H13 H 0.425865 0.691198 0.552596 0.037 Uiso 1 1 calc R . . . .
C12 C 0.4106(9) 0.6294(7) 0.4542(7) 0.031(2) Uani 1 1 d . . . . .
H12 H 0.322420 0.619722 0.479451 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4783(9) 0.6016(7) 0.3739(7) 0.028(2) Uani 1 1 d . . . . .
C10 C 0.4198(9) 0.5617(7) 0.3171(7) 0.026(2) Uani 1 1 d . . . . .
C27 C 0.9509(8) 0.5236(9) 0.2448(7) 0.031(2) Uani 1 1 d . . . . .
C26 C 1.0704(9) 0.5655(8) 0.2373(7) 0.037(2) Uani 1 1 d . . . . .
H26A H 1.095627 0.620221 0.173276 0.056 Uiso 1 1 calc GR . . . .
H26B H 1.139028 0.503531 0.247277 0.056 Uiso 1 1 calc GR . . . .
H26C H 1.055205 0.600250 0.286270 0.056 Uiso 1 1 calc GR . . . .
C28 C 0.9394(9) 0.4100(8) 0.2899(6) 0.030(2) Uani 1 1 d . . . . .
H28 H 1.014032 0.362176 0.305445 0.037 Uiso 1 1 calc R . . . .
C29 C 0.8299(10) 0.3620(8) 0.3134(6) 0.030(2) Uani 1 1 d . . . . .
C30 C 0.8312(10) 0.2369(8) 0.3682(7) 0.040(3) Uani 1 1 d . . . . .
H30A H 0.789918 0.224552 0.436222 0.060 Uiso 1 1 calc GR . . . .
H30B H 0.920003 0.201359 0.362065 0.060 Uiso 1 1 calc GR . . . .
H30C H 0.784489 0.205027 0.341174 0.060 Uiso 1 1 calc GR . . . .
C34 C 0.7709(8) 0.5946(8) 0.0126(7) 0.031(2) Uani 1 1 d . . . . .
C33 C 0.7378(9) 0.7096(8) -0.0112(7) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.751737 0.750795 -0.078022 0.038 Uiso 1 1 calc R . . . .
C32 C 0.6870(8) 0.7714(7) 0.0504(7) 0.028(2) Uani 1 1 d . . . . .
C31 C 0.6643(11) 0.8950(8) 0.0094(7) 0.040(3) Uani 1 1 d . . . . .
H31A H 0.573185 0.918159 0.009673 0.060 Uiso 1 1 calc GR . . . .
H31B H 0.715647 0.919998 -0.056808 0.060 Uiso 1 1 calc GR . . . .
H31C H 0.689043 0.927735 0.048307 0.060 Uiso 1 1 calc GR . . . .
C35 C 0.8251(10) 0.5455(8) -0.0661(8) 0.041(3) Uani 1 1 d . . . . .
H35A H 0.914183 0.513287 -0.065141 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.822356 0.603560 -0.128358 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.774371 0.487493 -0.056380 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.7028(9) -0.0306(8) 0.3883(7) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.7023(10) -0.0505(9) 0.4891(7) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.713158 0.018434 0.495540 0.066 Uiso 1 1 calc GR . . . .
H21B H 0.772857 -0.107525 0.507765 0.066 Uiso 1 1 calc GR . . . .
H21C H 0.620590 -0.075538 0.531036 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.8015(10) -0.0814(8) 0.3331(7) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.871612 -0.121202 0.361077 0.043 Uiso 1 1 calc R . . . .
C24 C 0.8095(10) -0.0806(8) 0.2398(7) 0.036(2) Uani 1 1 d . . . . .
C25 C 0.9195(9) -0.1443(9) 0.1903(8) 0.045(3) Uani 1 1 d . . . . .
H25A H 0.887852 -0.201477 0.179074 0.068 Uiso 1 1 calc GR . . . .
H25B H 0.981266 -0.179371 0.230918 0.068 Uiso 1 1 calc GR . . . .
H25C H 0.961586 -0.093613 0.128687 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.6779(10) 0.1854(8) 0.0182(6) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.7859(10) 0.2172(8) 0.0277(7) 0.034(2) Uani 1 1 d . . . . .
H18 H 0.849497 0.243687 -0.029497 0.040 Uiso 1 1 calc R . . . .
C17 C 0.8095(9) 0.2135(8) 0.1158(7) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.9255(10) 0.2600(9) 0.1104(8) 0.042(3) Uani 1 1 d . . . . .
H16A H 0.899249 0.331303 0.121518 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.983312 0.270872 0.046683 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.969861 0.208264 0.159642 0.063 Uiso 1 1 calc GR . . . .
C20 C 0.6707(10) 0.2012(8) -0.0830(6) 0.031(2) Uani 1 1 d . . . . .
H20A H 0.697292 0.130258 -0.094678 0.047 Uiso 1 1 calc GR . . . .
H20B H 0.727771 0.255409 -0.129693 0.047 Uiso 1 1 calc GR . . . .
H20C H 0.582455 0.228226 -0.089935 0.047 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 O3 2.017(6) . ?
Ru1 O4 2.030(6) . ?
Ru1 O2 2.016(6) . ?
Ru1 O1 2.037(6) . ?
Ru1 N1 2.029(8) . ?
Ru1 N2 2.006(7) . ?
Ru2 O5 2.031(6) . ?
Ru2 O6 2.020(6) . ?
Ru2 O8 2.048(6) . ?
Ru2 O7 1.996(6) . ?
Ru2 N3 2.018(8) . ?
Ru2 N4 2.020(8) . ?
O9 C6 1.248(10) . ?
O10 C10 1.262(10) . ?
O5 C27 1.276(11) . ?
O6 C29 1.276(11) . ?
O8 C34 1.277(11) . ?
O7 C32 1.300(11) . ?
O3 C22 1.291(11) . ?
O4 C24 1.287(12) . ?
O2 C19 1.264(11) . ?
O1 C17 1.245(11) . ?
N1 C5 1.370(11) . ?
N1 C1 1.349(11) . ?
N2 C6 1.327(11) . ?
N2 C7 1.508(11) . ?
N3 C9 1.466(11) . ?
N3 C10 1.340(11) . ?
N4 C15 1.334(12) . ?
N4 C11 1.349(12) . ?
C5 C4 1.372(12) . ?
C5 C6 1.515(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.393(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.366(13) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(12) . ?
C1 H1 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.390(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.372(13) . ?
C13 H13 0.9500 . ?
C13 C12 1.376(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(13) . ?
C11 C10 1.508(12) . ?
C27 C26 1.488(13) . ?
C27 C28 1.403(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28 0.9500 . ?
C28 C29 1.369(13) . ?
C29 C30 1.536(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C33 1.401(13) . ?
C34 C35 1.498(13) . ?
C33 H33 0.9500 . ?
C33 C32 1.395(13) . ?
C32 C31 1.494(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C22 C21 1.477(13) . ?
C22 C23 1.385(14) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.414(13) . ?
C24 C25 1.497(13) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C19 C18 1.401(13) . ?
C19 C20 1.521(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.439(13) . ?
C17 C16 1.496(13) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O3 Ru1 O4 90.2(2) . . ?
O3 Ru1 O2 176.1(2) . . ?
O3 Ru1 O1 86.5(3) . . ?
O3 Ru1 N1 92.2(3) . . ?
O4 Ru1 O1 86.0(2) . . ?
O2 Ru1 O4 85.9(2) . . ?
O2 Ru1 O1 93.4(2) . . ?
O2 Ru1 N1 88.1(3) . . ?
N1 Ru1 O4 97.6(3) . . ?
N1 Ru1 O1 176.2(3) . . ?
N2 Ru1 O3 89.0(3) . . ?
N2 Ru1 O4 177.3(3) . . ?
N2 Ru1 O2 94.9(3) . . ?
N2 Ru1 O1 96.5(3) . . ?
N2 Ru1 N1 79.9(3) . . ?
O5 Ru2 O8 88.4(2) . . ?
O6 Ru2 O5 90.4(2) . . ?
O6 Ru2 O8 87.1(3) . . ?
O6 Ru2 N4 92.6(3) . . ?
O7 Ru2 O5 87.6(2) . . ?
O7 Ru2 O6 177.9(3) . . ?
O7 Ru2 O8 93.6(2) . . ?
O7 Ru2 N3 93.1(3) . . ?
O7 Ru2 N4 86.7(3) . . ?
N3 Ru2 O5 175.0(3) . . ?
N3 Ru2 O6 88.8(3) . . ?
N3 Ru2 O8 96.5(3) . . ?
N3 Ru2 N4 80.7(3) . . ?
N4 Ru2 O5 94.4(3) . . ?
N4 Ru2 O8 177.2(3) . . ?
C27 O5 Ru2 126.5(6) . . ?
C29 O6 Ru2 124.5(6) . . ?
C34 O8 Ru2 123.5(6) . . ?
C32 O7 Ru2 123.4(5) . . ?
C22 O3 Ru1 123.5(6) . . ?
C24 O4 Ru1 123.9(6) . . ?
C19 O2 Ru1 120.5(6) . . ?
C17 O1 Ru1 123.6(6) . . ?
C5 N1 Ru1 114.8(6) . . ?
C1 N1 Ru1 127.8(6) . . ?
C1 N1 C5 117.4(8) . . ?
C6 N2 Ru1 118.0(6) . . ?
C6 N2 C7 117.9(7) . . ?
C7 N2 Ru1 124.0(6) . . ?
C9 N3 Ru2 124.5(6) . . ?
C10 N3 Ru2 115.6(6) . . ?
C10 N3 C9 119.8(8) . . ?
C15 N4 Ru2 125.9(6) . . ?
C15 N4 C11 119.0(8) . . ?
C11 N4 Ru2 115.0(6) . . ?
N1 C5 C4 122.6(8) . . ?
N1 C5 C6 114.2(8) . . ?
C4 C5 C6 123.2(8) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.6(8) . . ?
C3 C4 H4 120.7 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 C4 119.1(9) . . ?
C2 C3 H3 120.5 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(9) . . ?
C1 C2 H2 120.0 . . ?
N1 C1 C2 122.2(9) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
O9 C6 N2 128.3(8) . . ?
O9 C6 C5 118.8(8) . . ?
N2 C6 C5 112.7(7) . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 C8 110.7(7) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.3(8) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N3 C9 C8 115.8(8) . . ?
N3 C9 H9A 108.3 . . ?
N3 C9 H9B 108.3 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
N4 C15 H15 119.0 . . ?
N4 C15 C14 122.1(9) . . ?
C14 C15 H15 119.0 . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.8(9) . . ?
C13 C14 H14 120.6 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.1(9) . . ?
C12 C13 H13 120.4 . . ?
C13 C12 H12 120.2 . . ?
C13 C12 C11 119.7(9) . . ?
C11 C12 H12 120.2 . . ?
N4 C11 C12 121.2(9) . . ?
N4 C11 C10 114.5(8) . . ?
C12 C11 C10 124.3(9) . . ?
O10 C10 N3 127.1(8) . . ?
O10 C10 C11 118.8(8) . . ?
N3 C10 C11 114.1(8) . . ?
O5 C27 C26 116.2(9) . . ?
O5 C27 C28 124.5(8) . . ?
C28 C27 C26 119.3(9) . . ?
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 117.2 . . ?
C29 C28 C27 125.7(9) . . ?
C29 C28 H28 117.2 . . ?
O6 C29 C28 127.9(9) . . ?
O6 C29 C30 112.9(9) . . ?
C28 C29 C30 119.2(9) . . ?
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 . . ?
O8 C34 C33 125.0(9) . . ?
O8 C34 C35 115.6(8) . . ?
C33 C34 C35 119.4(9) . . ?
C34 C33 H33 115.8 . . ?
C32 C33 C34 128.4(9) . . ?
C32 C33 H33 115.8 . . ?
O7 C32 C33 125.8(8) . . ?
O7 C32 C31 114.6(8) . . ?
C33 C32 C31 119.6(9) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C22 C21 114.4(9) . . ?
O3 C22 C23 125.2(9) . . ?
C23 C22 C21 120.2(9) . . ?
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 . . ?
C22 C23 H23 116.4 . . ?
C22 C23 C24 127.2(9) . . ?
C24 C23 H23 116.4 . . ?
O4 C24 C23 123.5(9) . . ?
O4 C24 C25 115.1(9) . . ?
C23 C24 C25 121.4(10) . . ?
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 . . ?
O2 C19 C18 128.4(9) . . ?
O2 C19 C20 114.6(8) . . ?
C18 C19 C20 117.0(8) . . ?
C19 C18 H18 116.9 . . ?
C19 C18 C17 126.2(9) . . ?
C17 C18 H18 116.9 . . ?
O1 C17 C18 124.5(9) . . ?
O1 C17 C16 117.1(9) . . ?
C18 C17 C16 118.4(9) . . ?
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 . . ?
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 . . ?

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 O3 C22 C21 169.3(6) . . . . ?
Ru1 O3 C22 C23 -15.1(14) . . . . ?
Ru1 O4 C24 C23 18.4(13) . . . . ?
Ru1 O4 C24 C25 -163.8(7) . . . . ?
Ru1 O2 C19 C18 -13.4(13) . . . . ?
Ru1 O2 C19 C20 168.4(6) . . . . ?
Ru1 O1 C17 C18 10.2(13) . . . . ?
Ru1 O1 C17 C16 -172.0(6) . . . . ?
Ru1 N1 C5 C4 179.2(7) . . . . ?
Ru1 N1 C5 C6 -2.0(9) . . . . ?
Ru1 N1 C1 C2 179.4(6) . . . . ?
Ru1 N2 C6 O9 -178.7(7) . . . . ?
Ru1 N2 C6 C5 6.1(9) . . . . ?
Ru1 N2 C7 C8 82.3(9) . . . . ?
Ru2 O5 C27 C26 -174.3(6) . . . . ?
Ru2 O5 C27 C28 4.4(13) . . . . ?
Ru2 O6 C29 C28 4.2(13) . . . . ?
Ru2 O6 C29 C30 -176.2(6) . . . . ?
Ru2 O8 C34 C33 -0.3(12) . . . . ?
Ru2 O8 C34 C35 -179.6(6) . . . . ?
Ru2 O7 C32 C33 6.1(12) . . . . ?
Ru2 O7 C32 C31 -175.4(6) . . . . ?
Ru2 N3 C9 C8 70.2(10) . . . . ?
Ru2 N3 C10 O10 -179.6(7) . . . . ?
Ru2 N3 C10 C11 3.1(9) . . . . ?
Ru2 N4 C15 C14 178.5(7) . . . . ?
Ru2 N4 C11 C12 -178.8(7) . . . . ?
Ru2 N4 C11 C10 -1.2(10) . . . . ?
O5 C27 C28 C29 -7.9(15) . . . . ?
O8 C34 C33 C32 1.1(16) . . . . ?
O3 C22 C23 C24 -2.6(17) . . . . ?
O2 C19 C18 C17 -0.8(17) . . . . ?
N1 C5 C4 C3 2.8(13) . . . . ?
N1 C5 C6 O9 -178.3(7) . . . . ?
N1 C5 C6 N2 -2.5(10) . . . . ?
N2 C7 C8 C9 148.4(8) . . . . ?
N4 C15 C14 C13 -1.4(14) . . . . ?
N4 C11 C10 O10 -178.8(8) . . . . ?
N4 C11 C10 N3 -1.3(11) . . . . ?
C5 N1 C1 C2 -1.3(12) . . . . ?
C5 C4 C3 C2 -4.1(13) . . . . ?
C4 C5 C6 O9 0.5(12) . . . . ?
C4 C5 C6 N2 176.2(8) . . . . ?
C4 C3 C2 C1 2.7(13) . . . . ?
C3 C2 C1 N1 0.0(13) . . . . ?
C1 N1 C5 C4 -0.2(12) . . . . ?
C1 N1 C5 C6 178.6(7) . . . . ?
C6 N2 C7 C8 -98.0(9) . . . . ?
C6 C5 C4 C3 -175.8(8) . . . . ?
C7 N2 C6 O9 1.6(13) . . . . ?
C7 N2 C6 C5 -173.7(7) . . . . ?
C7 C8 C9 N3 54.6(11) . . . . ?
C9 N3 C10 O10 3.3(13) . . . . ?
C9 N3 C10 C11 -174.0(7) . . . . ?
C15 N4 C11 C12 -2.1(13) . . . . ?
C15 N4 C11 C10 175.5(7) . . . . ?
C15 C14 C13 C12 0.5(14) . . . . ?
C14 C13 C12 C11 -0.5(14) . . . . ?
C13 C12 C11 N4 1.3(14) . . . . ?
C13 C12 C11 C10 -176.1(8) . . . . ?
C12 C11 C10 O10 -1.3(13) . . . . ?
C12 C11 C10 N3 176.3(8) . . . . ?
C11 N4 C15 C14 2.1(13) . . . . ?
C10 N3 C9 C8 -112.9(9) . . . . ?
C27 C28 C29 O6 3.2(16) . . . . ?
C27 C28 C29 C30 -176.3(9) . . . . ?
C26 C27 C28 C29 170.7(9) . . . . ?
C34 C33 C32 O7 -4.4(16) . . . . ?
C34 C33 C32 C31 177.1(9) . . . . ?
C35 C34 C33 C32 -179.6(9) . . . . ?
C22 C23 C24 O4 0.8(17) . . . . ?
C22 C23 C24 C25 -176.9(10) . . . . ?
C21 C22 C23 C24 172.8(10) . . . . ?
C19 C18 C17 O1 2.8(16) . . . . ?
C19 C18 C17 C16 -174.9(9) . . . . ?
C20 C19 C18 C17 177.4(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 0.063 0.061 0.060 14.3 0.0 ?
2 0.000 -0.352 0.500 181.5 36.7 '1.8 water'
3 -0.063 -0.061 0.940 14.3 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_[5](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2301888'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 N4 O8 Ru2, 2(Cl O4), 4(C H Cl3)'
_chemical_formula_sum            'C40 H50 Cl14 N4 O16 Ru2'
_chemical_formula_weight         1541.28
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5574(6)
_cell_length_b                   13.0011(3)
_cell_length_c                   21.5012(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.806(3)
_cell_angle_gamma                90
_cell_volume                     6247.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.7240
_cell_measurement_theta_min      1.8100
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3088
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            52427
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.812
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ   -106.56 101.94   0.50    2.00  81.02  -9.84  31.50    --   417
  2  φ   -161.73  22.77   0.50    2.00   6.61  -9.84 -31.50    --   369
  3  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25-123.92  233
  4  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 -51.92  233
;
_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      0.0105584000
_diffrn_orient_matrix_UB_12      0.0041500000
_diffrn_orient_matrix_UB_13      -0.0294872000
_diffrn_orient_matrix_UB_21      0.0156719000
_diffrn_orient_matrix_UB_22      -0.0470633000
_diffrn_orient_matrix_UB_23      0.0057041000
_diffrn_orient_matrix_UB_31      -0.0255019000
_diffrn_orient_matrix_UB_32      -0.0272971000
_diffrn_orient_matrix_UB_33      -0.0143721000
_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                4581
_reflns_number_total             5509
_reflns_odcompleteness_completeness 89.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.75
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.544
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5509
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      1.091
_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)+(0.0865P)²+77.8670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H8A(0.04) H8B(0.04) H7A(0.042) H7B(0.042) H4(0.051) H1(0.046)
 H13A(0.074) H13B(0.074) H13C(0.074) H3(0.059) H6(0.041) H2(0.059) H14A(0.086)
 H14B(0.086) H14C(0.086) H11(0.069) H19(0.08) H20(0.088) H16(0.08) H9A(0.117)
 H9B(0.117) H9C(0.117) H18A(0.182) H18B(0.182) H18C(0.182)
 Fixed X: H8A(0.485421) H8B(0.491335) H7A(0.578408) H7B(0.589364) H4(0.728617)
 H1(0.671857) H13A(0.439424) H13B(0.399493) H13C(0.45313) H3(0.768133)
 H6(0.652694) H2(0.736903) H14A(0.695286) H14B(0.724618) H14C(0.749495)
 H11(0.414747) H19(0.693501) H20(0.627332) H16(0.661936) H9A(0.479435)
 H9B(0.416385) H9C(0.443951) H18A(0.635964) H18B(0.612069) H18C(0.566778)
 Fixed Y: H8A(0.56556) H8B(0.603877) H7A(0.645693) H7B(0.526228) H4(0.357175)
 H1(0.607212) H13A(0.548106) H13B(0.542684) H13C(0.462811) H3(0.353972)
 H6(0.444742) H2(0.477266) H14A(0.921721) H14B(0.964361) H14C(0.860925)
 H11(0.707759) H19(0.154101) H20(0.200123) H16(0.957237) H9A(0.903475)
 H9B(0.84632) H9C(0.908579) H18A(0.86328) H18B(0.963035) H18C(0.87214)
 Fixed Z: H8A(0.548908) H8B(0.479416) H7A(0.54947) H7B(0.565398) H4(0.443736)
 H1(0.293127) H13A(0.256699) H13B(0.312705) H13C(0.31039) H3(0.348309)
 H6(0.510898) H2(0.271583) H14A(0.516856) H14B(0.458222) H14C(0.492742)
 H11(0.345904) H19(0.219011) H20(0.347528) H16(0.370692) H9A(0.450052)
 H9B(0.433951) H9C(0.38042) H18A(0.232064) H18B(0.264502) H18C(0.240641)
;
_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 0.59950(2) 0.66191(4) 0.40245(2) 0.03038(19) Uani 1 1 d . . . . .
Cl1 Cl 0.77476(8) 0.12438(13) 0.35459(8) 0.0397(4) Uani 1 1 d . . . . .
Cl7 Cl 0.56231(12) 0.33288(19) 0.34816(13) 0.0724(7) Uani 1 1 d . . . . .
Cl6 Cl 0.61659(16) 0.2099(3) 0.45183(16) 0.0998(10) Uani 1 1 d . . . . .
Cl4 Cl 0.61688(17) 0.2687(3) 0.21395(18) 0.1175(13) Uani 1 1 d . . . . .
Cl2 Cl 0.63202(17) 0.0996(3) 0.1330(2) 0.1192(13) Uani 1 1 d . . . . .
Cl3 Cl 0.71641(17) 0.2648(3) 0.1454(2) 0.1233(14) Uani 1 1 d . . . . .
Cl5 Cl 0.54042(19) 0.1156(3) 0.3475(3) 0.1486(19) Uani 1 1 d . . . . .
O2 O 0.53366(18) 0.5756(3) 0.3572(2) 0.0321(10) Uani 1 1 d . . . . .
O3 O 0.6634(2) 0.7491(3) 0.4488(2) 0.0349(10) Uani 1 1 d . . . . .
O4 O 0.5996(2) 0.7493(4) 0.3249(2) 0.0395(11) Uani 1 1 d . . . . .
O1 O 0.5399(2) 0.7618(3) 0.4297(2) 0.0353(10) Uani 1 1 d . . . . .
N1 N 0.6604(2) 0.5583(4) 0.3779(2) 0.0297(12) Uani 1 1 d . . . . .
O5 O 0.8021(3) 0.0246(4) 0.3621(3) 0.0585(15) Uani 1 1 d . . . . .
N2 N 0.6072(2) 0.5650(4) 0.4778(2) 0.0312(12) Uani 1 1 d . . . . .
O6 O 0.8021(3) 0.1828(4) 0.3096(3) 0.0558(15) Uani 1 1 d . . . . .
O7 O 0.7119(3) 0.1145(6) 0.3309(4) 0.080(2) Uani 1 1 d . . . . .
O8 O 0.7817(4) 0.1763(5) 0.4142(3) 0.077(2) Uani 1 1 d . . . . .
C8 C 0.5069(3) 0.5539(5) 0.5124(3) 0.0332(14) Uani 1 1 d . . . . .
H8A H 0.485421 0.565560 0.548908 0.040 Uiso 1 1 calc R . . . .
H8B H 0.491335 0.603877 0.479416 0.040 Uiso 1 1 calc R . . . .
C5 C 0.6763(3) 0.4833(5) 0.4222(3) 0.0325(14) Uani 1 1 d . . . . .
C7 C 0.5733(3) 0.5752(5) 0.5321(3) 0.0354(15) Uani 1 1 d . . . . .
H7A H 0.578408 0.645693 0.549470 0.042 Uiso 1 1 calc R . . . .
H7B H 0.589364 0.526228 0.565398 0.042 Uiso 1 1 calc R . . . .
C4 C 0.7169(3) 0.4073(5) 0.4123(4) 0.0426(17) Uani 1 1 d . . . . .
H4 H 0.728617 0.357175 0.443736 0.051 Uiso 1 1 calc R . . . .
C1 C 0.6830(3) 0.5555(6) 0.3237(3) 0.0380(16) Uani 1 1 d . . . . .
H1 H 0.671857 0.607212 0.293127 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4399(3) 0.5337(7) 0.3015(4) 0.0493(19) Uani 1 1 d . . . . .
H13A H 0.439424 0.548106 0.256699 0.074 Uiso 1 1 calc GR . . . .
H13B H 0.399493 0.542684 0.312705 0.074 Uiso 1 1 calc GR . . . .
H13C H 0.453130 0.462811 0.310390 0.074 Uiso 1 1 calc GR . . . .
C3 C 0.7401(3) 0.4055(6) 0.3560(4) 0.0493(19) Uani 1 1 d . . . . .
H3 H 0.768133 0.353972 0.348309 0.059 Uiso 1 1 calc R . . . .
C6 C 0.6452(3) 0.4918(5) 0.4769(3) 0.0345(15) Uani 1 1 d . . . . .
H6 H 0.652694 0.444742 0.510898 0.041 Uiso 1 1 calc R . . . .
C12 C 0.4813(4) 0.6053(6) 0.3387(4) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.7223(4) 0.4791(6) 0.3110(4) 0.0491(19) Uani 1 1 d . . . . .
H2 H 0.736903 0.477266 0.271583 0.059 Uiso 1 1 calc R . . . .
C14 C 0.7136(4) 0.9022(6) 0.4798(4) 0.057(2) Uani 1 1 d . . . . .
H14A H 0.695286 0.921721 0.516856 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.724618 0.964361 0.458222 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.749495 0.860925 0.492742 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.6707(4) 0.8418(7) 0.4370(5) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.4559(4) 0.6958(7) 0.3603(4) 0.058(2) Uani 1 1 d . . . . .
H11 H 0.414747 0.707759 0.345904 0.069 Uiso 1 1 calc R . . . .
C19 C 0.6691(4) 0.1908(8) 0.1835(5) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.693501 0.154101 0.219011 0.080 Uiso 1 1 calc R . . . .
C10 C 0.4853(4) 0.7690(7) 0.4006(4) 0.060(2) Uani 1 1 d . U . . .
C17 C 0.6207(4) 0.8372(7) 0.3227(4) 0.063(2) Uani 1 1 d . U . . .
C20 C 0.5918(4) 0.2117(8) 0.3698(5) 0.073(3) Uani 1 1 d . . . . .
H20 H 0.627332 0.200123 0.347528 0.088 Uiso 1 1 calc R . . . .
C16 C 0.6521(4) 0.8870(7) 0.3757(5) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.661936 0.957237 0.370692 0.080 Uiso 1 1 calc R . . . .
C9 C 0.4535(5) 0.8653(9) 0.4178(5) 0.078(3) Uani 1 1 d . . . . .
H9A H 0.479435 0.903475 0.450052 0.117 Uiso 1 1 calc GR . . . .
H9B H 0.416385 0.846320 0.433951 0.117 Uiso 1 1 calc GR . . . .
H9C H 0.443951 0.908579 0.380420 0.117 Uiso 1 1 calc GR . . . .
C18 C 0.6077(8) 0.8884(8) 0.2594(5) 0.121(6) Uani 1 1 d . . . . .
H18A H 0.635964 0.863280 0.232064 0.182 Uiso 1 1 calc GR . . . .
H18B H 0.612069 0.963035 0.264502 0.182 Uiso 1 1 calc GR . . . .
H18C H 0.566778 0.872140 0.240641 0.182 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 2.004(4) . ?
Ru1 O3 1.991(4) . ?
Ru1 O4 2.017(5) . ?
Ru1 O1 2.013(4) . ?
Ru1 N1 2.044(5) . ?
Ru1 N2 2.042(5) . ?
Cl1 O5 1.437(5) . ?
Cl1 O6 1.433(6) . ?
Cl1 O7 1.446(6) . ?
Cl1 O8 1.438(6) . ?
Cl7 C20 1.748(10) . ?
Cl6 C20 1.776(12) . ?
Cl4 C19 1.748(10) . ?
Cl2 C19 1.743(11) . ?
Cl3 C19 1.723(10) . ?
Cl5 C20 1.727(11) . ?
O2 C12 1.255(9) . ?
O3 C15 1.247(9) . ?
O4 C17 1.242(11) . ?
O1 C10 1.307(10) . ?
N1 C5 1.376(8) . ?
N1 C1 1.335(9) . ?
N2 C7 1.485(8) . ?
N2 C6 1.282(9) . ?
C8 C8 1.516(13) 5_666 ?
C8 C7 1.525(9) . ?
C5 C4 1.382(10) . ?
C5 C6 1.454(9) . ?
C4 C3 1.385(11) . ?
C1 C2 1.383(10) . ?
C13 C12 1.475(11) . ?
C3 C2 1.382(12) . ?
C12 C11 1.415(12) . ?
C14 C15 1.468(11) . ?
C15 C16 1.453(13) . ?
C11 C10 1.394(13) . ?
C10 C9 1.513(13) . ?
C17 C16 1.414(13) . ?
C17 C18 1.507(13) . ?

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 89.87(19) . . ?
O2 Ru1 O1 91.26(18) . . ?
O2 Ru1 N1 89.17(18) . . ?
O2 Ru1 N2 90.99(19) . . ?
O3 Ru1 O2 178.53(18) . . ?
O3 Ru1 O4 90.64(19) . . ?
O3 Ru1 O1 87.39(19) . . ?
O3 Ru1 N1 92.16(19) . . ?
O3 Ru1 N2 88.7(2) . . ?
O4 Ru1 N1 94.7(2) . . ?
O4 Ru1 N2 173.7(2) . . ?
O1 Ru1 O4 87.30(19) . . ?
O1 Ru1 N1 178.0(2) . . ?
O1 Ru1 N2 98.9(2) . . ?
N2 Ru1 N1 79.1(2) . . ?
O5 Cl1 O7 110.2(4) . . ?
O5 Cl1 O8 109.3(4) . . ?
O6 Cl1 O5 109.7(4) . . ?
O6 Cl1 O7 107.5(4) . . ?
O6 Cl1 O8 110.3(4) . . ?
O8 Cl1 O7 109.8(5) . . ?
C12 O2 Ru1 125.9(5) . . ?
C15 O3 Ru1 123.8(5) . . ?
C17 O4 Ru1 126.4(6) . . ?
C10 O1 Ru1 122.1(5) . . ?
C5 N1 Ru1 114.2(4) . . ?
C1 N1 Ru1 126.4(5) . . ?
C1 N1 C5 119.4(6) . . ?
C7 N2 Ru1 124.8(4) . . ?
C6 N2 Ru1 115.5(4) . . ?
C6 N2 C7 119.6(6) . . ?
C8 C8 C7 114.5(7) 5_666 . ?
N1 C5 C4 121.0(6) . . ?
N1 C5 C6 113.4(6) . . ?
C4 C5 C6 125.6(6) . . ?
N2 C7 C8 110.8(5) . . ?
C5 C4 C3 119.0(7) . . ?
N1 C1 C2 121.5(7) . . ?
C2 C3 C4 119.5(7) . . ?
N2 C6 C5 117.8(6) . . ?
O2 C12 C13 118.6(7) . . ?
O2 C12 C11 123.9(7) . . ?
C11 C12 C13 116.6(7) . . ?
C3 C2 C1 119.5(7) . . ?
O3 C15 C14 119.0(8) . . ?
O3 C15 C16 123.0(8) . . ?
C16 C15 C14 115.9(8) . . ?
C10 C11 C12 126.4(8) . . ?
Cl2 C19 Cl4 109.6(6) . . ?
Cl3 C19 Cl4 110.3(6) . . ?
Cl3 C19 Cl2 111.1(6) . . ?
O1 C10 C11 125.9(8) . . ?
O1 C10 C9 113.0(8) . . ?
C11 C10 C9 121.0(9) . . ?
O4 C17 C16 122.9(9) . . ?
O4 C17 C18 114.4(9) . . ?
C16 C17 C18 122.6(10) . . ?
Cl7 C20 Cl6 109.5(6) . . ?
Cl5 C20 Cl7 111.2(6) . . ?
Cl5 C20 Cl6 112.1(6) . . ?
C17 C16 C15 126.7(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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.555
_oxdiff_exptl_absorpt_empirical_full_min 0.368
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2303128'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-24 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-24
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H40 N4 O10 Ru2'
_chemical_formula_sum            'C34 H40 N4 O10 Ru2'
_chemical_formula_weight         866.84
_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                   12.5742(10)
_cell_length_b                   12.8511(11)
_cell_length_c                   13.6116(12)
_cell_angle_alpha                72.100(8)
_cell_angle_beta                 69.913(8)
_cell_angle_gamma                81.135(7)
_cell_volume                     1962.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10900
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      22.6700
_cell_measurement_theta_min      1.9760
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            79306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  10.27   0.80    4.00  11.09 -11.30 -31.50    --   450
  2  ω    -66.45  -0.05   0.80    4.00    --  -16.95  94.56 -34.84   83
  3  ω   -106.96  17.04   0.80    4.00    --  -11.30 -59.25 -51.92  155
  4  ω    -64.58   0.22   0.80    4.00    --  -15.09  94.56 145.16   81
  5  φ    -10.27 349.73   0.80    4.00  79.56 -11.30  31.50    --   450
  6  ω    -64.58   0.22   0.80    4.00    --  -15.09  94.56   1.16   81
  7  ω    -64.58   0.22   0.80    4.00    --  -15.09  94.56  73.16   81
  8  ω   -106.96  17.04   0.80    4.00    --  -11.30 -59.25 164.08  155
  9  φ   -339.92  20.08   0.80    4.00  17.79 -11.30 -59.25    --   450
;
_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      -0.0597788000
_diffrn_orient_matrix_UB_12      -0.0027688000
_diffrn_orient_matrix_UB_13      0.0220947000
_diffrn_orient_matrix_UB_21      -0.0002247000
_diffrn_orient_matrix_UB_22      0.0250572000
_diffrn_orient_matrix_UB_23      0.0398009000
_diffrn_orient_matrix_UB_31      -0.0066817000
_diffrn_orient_matrix_UB_32      0.0523317000
_diffrn_orient_matrix_UB_33      -0.0354481000
_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                5005
_reflns_number_total             6910
_reflns_odcompleteness_completeness 82.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.71
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         2.075
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.057
_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)+(0.0815P)²+7.2215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1878
_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:
 C8(H8A,H8B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C11(H11), C4(H4), C27(H27), C17(H17), C13(H13), C2(H2),
 C12(H12), C22(H22), C32(H32), C3(H3)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C34(H34A,H34B,H34C), C30(H30A,H30B,
 H30C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C29(H29A,H29B,H29C), C24(H24A,
 H24B,H24C)
;
_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
Ru2 Ru 0.73343(5) 0.31330(5) 0.77065(5) 0.0400(2) Uani 1 1 d . . . . .
Ru1 Ru 0.24181(5) 0.27916(5) 0.81273(5) 0.0409(2) Uani 1 1 d . . . . .
O6 O 0.6772(4) 0.4332(4) 0.6624(4) 0.0400(11) Uani 1 1 d . . . . .
O2 O 0.1970(4) 0.3945(4) 0.6970(4) 0.0466(12) Uani 1 1 d . . . . .
O5 O 0.8006(4) 0.4256(4) 0.8064(4) 0.0509(13) Uani 1 1 d . . . . .
O8 O 0.5838(4) 0.3361(4) 0.8830(4) 0.0464(12) Uani 1 1 d . . . . .
O4 O 0.0920(4) 0.3140(4) 0.9214(4) 0.0510(13) Uani 1 1 d . . . . .
O1 O 0.3152(4) 0.3844(4) 0.8522(4) 0.0458(12) Uani 1 1 d . . . . .
O7 O 0.7925(4) 0.1998(4) 0.8780(4) 0.0474(12) Uani 1 1 d . . . . .
O3 O 0.2831(4) 0.1620(4) 0.9314(4) 0.0459(12) Uani 1 1 d . . . . .
N2 N 0.3840(4) 0.2323(4) 0.7062(5) 0.0367(12) Uani 1 1 d . . . . .
N4 N 0.8791(4) 0.2844(4) 0.6556(4) 0.0348(12) Uani 1 1 d . . . . .
N1 N 0.1769(5) 0.1705(4) 0.7701(5) 0.0405(13) Uani 1 1 d . . . . .
O9 O 0.4500(4) 0.1147(5) 0.5976(5) 0.0569(14) Uani 1 1 d . . . . .
N3 N 0.6799(4) 0.2060(4) 0.7205(5) 0.0365(12) Uani 1 1 d . . . . .
O10 O 0.7418(4) 0.0993(4) 0.5997(5) 0.0548(13) Uani 1 1 d . . . . .
C1 C 0.0676(6) 0.1441(6) 0.8063(6) 0.0469(18) Uani 1 1 d . . . . .
H1 H 0.012779 0.180537 0.854403 0.056 Uiso 1 1 calc R . . . .
C6 C 0.3734(6) 0.1587(6) 0.6612(6) 0.0433(17) Uani 1 1 d . . . . .
C10 C 0.8730(6) 0.2096(6) 0.6079(6) 0.0451(17) Uani 1 1 d . . . . .
C8 C 0.5633(5) 0.1775(6) 0.7515(6) 0.0413(16) Uani 1 1 d . . . . .
H8A H 0.525408 0.172777 0.829480 0.050 Uiso 1 1 calc R . . . .
H8B H 0.562197 0.104826 0.740993 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2523(6) 0.1247(6) 0.6964(6) 0.0447(17) Uani 1 1 d . . . . .
C7 C 0.4974(5) 0.2638(6) 0.6828(6) 0.0451(17) Uani 1 1 d . . . . .
H7A H 0.493256 0.335096 0.697994 0.054 Uiso 1 1 calc R . . . .
H7B H 0.539141 0.273058 0.604564 0.054 Uiso 1 1 calc R . . . .
C9 C 0.7569(7) 0.1660(6) 0.6431(6) 0.0467(18) Uani 1 1 d . . . . .
C16 C 0.3135(6) 0.4866(6) 0.8090(6) 0.0497(18) Uani 1 1 d . . . . .
C18 C 0.2107(6) 0.4991(6) 0.6803(6) 0.0516(19) Uani 1 1 d . . . . .
C28 C 0.6670(6) 0.5340(6) 0.6578(6) 0.0483(18) Uani 1 1 d . . . . .
C14 C 0.9790(6) 0.3286(6) 0.6266(6) 0.0511(19) Uani 1 1 d . . . . .
H14 H 0.984381 0.379336 0.662582 0.061 Uiso 1 1 calc R . . . .
C11 C 0.9636(6) 0.1787(7) 0.5284(6) 0.0526(19) Uani 1 1 d . . . . .
H11 H 0.956337 0.125801 0.495588 0.063 Uiso 1 1 calc R . . . .
C15 C 0.3709(7) 0.5514(6) 0.8510(7) 0.061(2) Uani 1 1 d . . . . .
H15A H 0.325750 0.551048 0.925829 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.377416 0.626995 0.804781 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.446767 0.517898 0.849598 0.091 Uiso 1 1 calc GR . . . .
C26 C 0.7796(7) 0.5279(7) 0.7768(7) 0.053(2) Uani 1 1 d . . . . .
C4 C 0.2230(7) 0.0505(6) 0.6579(6) 0.0518(19) Uani 1 1 d . . . . .
H4 H 0.277917 0.021661 0.603406 0.062 Uiso 1 1 calc R . . . .
C33 C 0.5597(6) 0.2878(6) 0.9855(6) 0.0487(18) Uani 1 1 d . . . . .
C31 C 0.7415(6) 0.1733(6) 0.9798(7) 0.0488(19) Uani 1 1 d . . . . .
C27 C 0.7125(7) 0.5822(7) 0.7116(7) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.696620 0.658525 0.703278 0.074 Uiso 1 1 calc R . . . .
C17 C 0.2650(7) 0.5413(6) 0.7287(7) 0.054(2) Uani 1 1 d . . . . .
H17 H 0.270547 0.618547 0.704346 0.065 Uiso 1 1 calc R . . . .
C21 C 0.2313(8) 0.1474(6) 1.0338(7) 0.055(2) Uani 1 1 d . . . . .
C13 C 1.0736(6) 0.3045(7) 0.5477(7) 0.060(2) Uani 1 1 d . . . . .
H13 H 1.142244 0.339366 0.527951 0.072 Uiso 1 1 calc R . . . .
C25 C 0.8379(8) 0.5936(7) 0.8171(8) 0.072(3) Uani 1 1 d . . . . .
H25A H 0.811007 0.573021 0.896772 0.108 Uiso 1 1 calc GR . . . .
H25B H 0.820205 0.671919 0.789079 0.108 Uiso 1 1 calc GR . . . .
H25C H 0.920108 0.578435 0.791379 0.108 Uiso 1 1 calc GR . . . .
C2 C 0.0334(7) 0.0660(6) 0.7755(7) 0.058(2) Uani 1 1 d . . . . .
H2 H -0.042982 0.045332 0.805952 0.069 Uiso 1 1 calc R . . . .
C12 C 1.0666(7) 0.2276(7) 0.4974(7) 0.063(2) Uani 1 1 d . . . . .
H12 H 1.130746 0.208625 0.442720 0.076 Uiso 1 1 calc R . . . .
C23 C 0.0641(7) 0.2751(7) 1.0245(7) 0.059(2) Uani 1 1 d . . . . .
C34 C 0.4446(7) 0.3161(8) 1.0546(7) 0.065(2) Uani 1 1 d . . . . .
H34A H 0.443841 0.388514 1.064760 0.097 Uiso 1 1 calc GR . . . .
H34B H 0.425765 0.261343 1.125520 0.097 Uiso 1 1 calc GR . . . .
H34C H 0.388635 0.317079 1.018886 0.097 Uiso 1 1 calc GR . . . .
C22 C 0.1305(9) 0.1992(7) 1.0776(7) 0.065(2) Uani 1 1 d . . . . .
H22 H 0.102488 0.180371 1.154835 0.079 Uiso 1 1 calc R . . . .
C32 C 0.6347(7) 0.2123(7) 1.0326(6) 0.056(2) Uani 1 1 d . . . . .
H32 H 0.608929 0.184909 1.109636 0.068 Uiso 1 1 calc R . . . .
C3 C 0.1113(7) 0.0173(6) 0.6994(7) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.089495 -0.036591 0.676343 0.069 Uiso 1 1 calc R . . . .
C30 C 0.8036(8) 0.0927(7) 1.0496(7) 0.065(2) Uani 1 1 d . . . . .
H30A H 0.836781 0.031901 1.017470 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.750608 0.064486 1.122614 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.863970 0.128912 1.054495 0.097 Uiso 1 1 calc GR . . . .
C19 C 0.1637(8) 0.5742(7) 0.5931(7) 0.066(2) Uani 1 1 d . . . . .
H19A H 0.187689 0.545042 0.529769 0.100 Uiso 1 1 calc GR . . . .
H19B H 0.192235 0.647345 0.571580 0.100 Uiso 1 1 calc GR . . . .
H19C H 0.080659 0.578930 0.621572 0.100 Uiso 1 1 calc GR . . . .
C20 C 0.2897(10) 0.0641(7) 1.1059(8) 0.081(3) Uani 1 1 d . . . . .
H20A H 0.307102 -0.003647 1.083373 0.121 Uiso 1 1 calc GR . . . .
H20B H 0.239952 0.049015 1.181536 0.121 Uiso 1 1 calc GR . . . .
H20C H 0.360278 0.092659 1.099992 0.121 Uiso 1 1 calc GR . . . .
C29 C 0.6030(8) 0.6047(7) 0.5821(7) 0.068(2) Uani 1 1 d . . . . .
H29A H 0.650478 0.612454 0.506453 0.102 Uiso 1 1 calc GR . . . .
H29B H 0.584019 0.677195 0.595236 0.102 Uiso 1 1 calc GR . . . .
H29C H 0.533079 0.570229 0.595823 0.102 Uiso 1 1 calc GR . . . .
C24 C -0.0496(9) 0.3214(9) 1.0832(9) 0.092(3) Uani 1 1 d . . . . .
H24A H -0.039982 0.391762 1.092349 0.137 Uiso 1 1 calc GR . . . .
H24B H -0.081200 0.270240 1.154832 0.137 Uiso 1 1 calc GR . . . .
H24C H -0.101346 0.332239 1.040663 0.137 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
Ru2 O6 2.007(4) . ?
Ru2 O5 2.031(5) . ?
Ru2 O8 2.023(5) . ?
Ru2 O7 1.979(5) . ?
Ru2 N4 2.031(5) . ?
Ru2 N3 2.001(5) . ?
Ru1 O2 1.978(5) . ?
Ru1 O4 2.042(5) . ?
Ru1 O1 2.035(5) . ?
Ru1 O3 1.997(4) . ?
Ru1 N2 2.022(5) . ?
Ru1 N1 2.031(6) . ?
O6 C28 1.267(8) . ?
O2 C18 1.320(9) . ?
O5 C26 1.264(9) . ?
O8 C33 1.287(9) . ?
O4 C23 1.275(9) . ?
O1 C16 1.264(9) . ?
O7 C31 1.271(9) . ?
O3 C21 1.287(9) . ?
N2 C6 1.318(9) . ?
N2 C7 1.445(8) . ?
N4 C10 1.339(9) . ?
N4 C14 1.341(8) . ?
N1 C1 1.351(9) . ?
N1 C5 1.338(9) . ?
O9 C6 1.248(8) . ?
N3 C8 1.452(8) . ?
N3 C9 1.338(9) . ?
O10 C9 1.248(8) . ?
C1 C2 1.371(11) . ?
C6 C5 1.521(10) . ?
C10 C9 1.510(10) . ?
C10 C11 1.381(10) . ?
C8 C7 1.549(9) . ?
C5 C4 1.366(10) . ?
C16 C15 1.518(11) . ?
C16 C17 1.383(11) . ?
C18 C17 1.357(11) . ?
C18 C19 1.513(10) . ?
C28 C27 1.387(11) . ?
C28 C29 1.517(11) . ?
C14 C13 1.370(11) . ?
C11 C12 1.401(11) . ?
C26 C27 1.392(12) . ?
C26 C25 1.518(11) . ?
C4 C3 1.403(11) . ?
C33 C34 1.492(11) . ?
C33 C32 1.412(11) . ?
C31 C32 1.386(11) . ?
C31 C30 1.497(10) . ?
C21 C22 1.367(12) . ?
C21 C20 1.503(11) . ?
C13 C12 1.393(12) . ?
C2 C3 1.392(12) . ?
C23 C22 1.379(12) . ?
C23 C24 1.511(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
O6 Ru2 O5 90.2(2) . . ?
O6 Ru2 O8 86.87(19) . . ?
O6 Ru2 N4 92.88(19) . . ?
O5 Ru2 N4 94.0(2) . . ?
O8 Ru2 O5 89.3(2) . . ?
O8 Ru2 N4 176.7(2) . . ?
O7 Ru2 O6 177.56(18) . . ?
O7 Ru2 O5 87.4(2) . . ?
O7 Ru2 O8 93.5(2) . . ?
O7 Ru2 N4 86.9(2) . . ?
O7 Ru2 N3 94.6(2) . . ?
N3 Ru2 O6 87.8(2) . . ?
N3 Ru2 O5 174.0(2) . . ?
N3 Ru2 O8 96.2(2) . . ?
N3 Ru2 N4 80.5(2) . . ?
O2 Ru1 O4 88.4(2) . . ?
O2 Ru1 O1 94.00(19) . . ?
O2 Ru1 O3 178.62(19) . . ?
O2 Ru1 N2 93.0(2) . . ?
O2 Ru1 N1 87.1(2) . . ?
O1 Ru1 O4 88.0(2) . . ?
O3 Ru1 O4 90.5(2) . . ?
O3 Ru1 O1 86.69(19) . . ?
O3 Ru1 N2 88.1(2) . . ?
O3 Ru1 N1 92.3(2) . . ?
N2 Ru1 O4 174.8(2) . . ?
N2 Ru1 O1 96.8(2) . . ?
N2 Ru1 N1 80.2(2) . . ?
N1 Ru1 O4 94.9(2) . . ?
N1 Ru1 O1 176.9(2) . . ?
C28 O6 Ru2 125.4(5) . . ?
C18 O2 Ru1 121.7(5) . . ?
C26 O5 Ru2 124.3(5) . . ?
C33 O8 Ru2 124.1(5) . . ?
C23 O4 Ru1 125.5(5) . . ?
C16 O1 Ru1 123.1(5) . . ?
C31 O7 Ru2 124.1(5) . . ?
C21 O3 Ru1 125.2(5) . . ?
C6 N2 Ru1 116.7(4) . . ?
C6 N2 C7 116.9(6) . . ?
C7 N2 Ru1 126.1(5) . . ?
C10 N4 Ru2 114.7(4) . . ?
C10 N4 C14 118.1(6) . . ?
C14 N4 Ru2 127.1(5) . . ?
C1 N1 Ru1 126.6(5) . . ?
C5 N1 Ru1 114.6(5) . . ?
C5 N1 C1 118.8(6) . . ?
C8 N3 Ru2 125.8(5) . . ?
C9 N3 Ru2 116.5(5) . . ?
C9 N3 C8 117.4(6) . . ?
N1 C1 C2 121.8(7) . . ?
N2 C6 C5 113.4(6) . . ?
O9 C6 N2 127.6(7) . . ?
O9 C6 C5 119.0(6) . . ?
N4 C10 C9 114.7(6) . . ?
N4 C10 C11 123.0(7) . . ?
C11 C10 C9 122.2(7) . . ?
N3 C8 C7 111.1(5) . . ?
N1 C5 C6 115.1(6) . . ?
N1 C5 C4 122.3(7) . . ?
C4 C5 C6 122.6(7) . . ?
N2 C7 C8 111.9(5) . . ?
N3 C9 C10 113.5(6) . . ?
O10 C9 N3 127.1(7) . . ?
O10 C9 C10 119.4(7) . . ?
O1 C16 C15 115.2(7) . . ?
O1 C16 C17 125.6(7) . . ?
C17 C16 C15 119.3(7) . . ?
O2 C18 C17 126.8(7) . . ?
O2 C18 C19 113.2(7) . . ?
C17 C18 C19 119.9(7) . . ?
O6 C28 C27 125.4(7) . . ?
O6 C28 C29 114.7(7) . . ?
C27 C28 C29 119.8(7) . . ?
N4 C14 C13 123.5(8) . . ?
C10 C11 C12 118.0(8) . . ?
O5 C26 C27 126.6(7) . . ?
O5 C26 C25 113.9(8) . . ?
C27 C26 C25 119.5(8) . . ?
C5 C4 C3 119.5(8) . . ?
O8 C33 C34 115.7(7) . . ?
O8 C33 C32 123.9(7) . . ?
C32 C33 C34 120.4(7) . . ?
O7 C31 C32 126.5(7) . . ?
O7 C31 C30 116.6(7) . . ?
C32 C31 C30 116.9(8) . . ?
C28 C27 C26 125.4(8) . . ?
C18 C17 C16 128.4(7) . . ?
O3 C21 C22 125.2(8) . . ?
O3 C21 C20 114.2(8) . . ?
C22 C21 C20 120.6(8) . . ?
C14 C13 C12 118.2(8) . . ?
C1 C2 C3 119.7(7) . . ?
C13 C12 C11 119.1(8) . . ?
O4 C23 C22 123.9(8) . . ?
O4 C23 C24 113.0(9) . . ?
C22 C23 C24 123.1(9) . . ?
C21 C22 C23 128.5(8) . . ?
C31 C32 C33 127.7(8) . . ?
C2 C3 C4 117.6(7) . . ?

_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 0.493 0.149 0.339 118.5 23.1 ?
2 -0.493 -0.149 0.661 118.5 22.4 ?

_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 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.660
####################################################################### 
# 
# 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_[8](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2301890'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H80 N4 O2 P4 Ru2, 2(Cl O4), 2(C H2 Cl2)'
_chemical_formula_sum            'C92 H84 Cl6 N4 O10 P4 Ru2'
_chemical_formula_weight         1944.35
_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'
P P 0.1023 0.0942 '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                   13.0632(3)
_cell_length_b                   13.3460(2)
_cell_length_c                   14.6777(2)
_cell_angle_alpha                64.066(2)
_cell_angle_beta                 72.589(2)
_cell_angle_gamma                82.031(2)
_cell_volume                     2195.72(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    20688
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.7050
_cell_measurement_theta_min      1.7060
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0706
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            95504
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.601
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  10.27   0.80    4.00   6.61  -9.84 -31.50    --   450
  2  ω    -60.89  -0.09   0.80    4.00    --  -14.77  94.56 -34.84   76
  3  ω    -65.46   0.14   0.80    4.00    --  -19.34  94.56 145.16   82
  4  ω   -100.81  15.19   0.80    4.00    --   -9.84 -59.25  20.08  145
  5  ω    -65.46   0.14   0.80    4.00    --  -19.34  94.56   1.16   82
  6  φ    -10.27 349.73   0.80    4.00  81.02  -9.84  31.50    --   450
  7  ω    -65.46   0.14   0.80    4.00    --  -19.34  94.56  73.16   82
  8  ω   -100.81  15.19   0.80    4.00    --   -9.84 -59.25 -51.92  145
  9  φ   -339.92  20.08   0.80    4.00  15.81  -9.84 -59.25    --   450
;
_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      -0.0452316000
_diffrn_orient_matrix_UB_12      0.0066288000
_diffrn_orient_matrix_UB_13      -0.0194734000
_diffrn_orient_matrix_UB_21      -0.0062420000
_diffrn_orient_matrix_UB_22      -0.0586582000
_diffrn_orient_matrix_UB_23      0.0236051000
_diffrn_orient_matrix_UB_31      -0.0339647000
_diffrn_orient_matrix_UB_32      0.0028501000
_diffrn_orient_matrix_UB_33      0.0466309000
_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                6786
_reflns_number_total             7746
_reflns_odcompleteness_completeness 79.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.97
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         1.293
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         7746
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.051
_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)+(0.0699P)²+3.5788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H-Ru1
 1.519 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C01N(H01A,H01B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C45(H45), C23(H23), C41(H41), C35(H35), C33(H33), C1(H1), C4(H4),
 C11(H11), C31(H31), C24(H24), C29(H29), C27(H27), C39(H39), C36(H36), C21(H21),
  C32(H32), C2(H2), C3(H3), C44(H44), C30(H30), C37(H37), C38(H38), C12(H12),
 C14(H14), C42(H42), C15(H15), C26(H26), C43(H43), C17(H17), C20(H20), C25(H25),
  C13(H13), C19(H19), C18(H18)
;
_atom_sites_solution_hydrogens   mixed
_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 0.20559(2) 0.82008(2) 0.68917(2) 0.03098(11) Uani 1 1 d D . . . .
P2 P 0.11941(7) 0.91522(8) 0.79523(7) 0.0321(2) Uani 1 1 d . . . . .
P1 P 0.30057(7) 0.75552(8) 0.55985(8) 0.0359(2) Uani 1 1 d . . . . .
Cl1 Cl 0.46238(12) 0.34968(12) 0.88562(14) 0.0830(5) Uani 1 1 d . . . . .
Cl3 Cl 0.8247(2) 0.6552(2) 0.7501(2) 0.1345(8) Uani 1 1 d . . . . .
N2 N 0.1862(2) 0.6559(2) 0.8199(2) 0.0351(7) Uani 1 1 d . . . . .
N1 N 0.3450(2) 0.7971(2) 0.7431(2) 0.0351(7) Uani 1 1 d . . . . .
Cl2 Cl 0.8324(3) 0.4188(3) 0.8396(3) 0.1820(13) Uani 1 1 d . . . . .
O1 O 0.0075(2) 0.8572(3) 0.6145(3) 0.0603(8) Uani 1 1 d . . . . .
C6 C 0.2636(3) 0.6237(3) 0.8633(3) 0.0417(9) Uani 1 1 d . . . . .
H6 H 0.262898 0.552118 0.919539 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3529(3) 0.6990(3) 0.8250(3) 0.0408(9) Uani 1 1 d . . . . .
C40 C 0.2105(3) 0.9563(3) 0.8463(3) 0.0378(8) Uani 1 1 d . . . . .
C28 C 0.0111(3) 0.8381(3) 0.9100(3) 0.0380(8) Uani 1 1 d . . . . .
C9 C 0.0838(3) 0.8412(3) 0.6437(3) 0.0405(9) Uani 1 1 d . . . . .
C22 C 0.4435(3) 0.7421(3) 0.5507(3) 0.0403(9) Uani 1 1 d . . . . .
C8 C 0.0520(3) 0.5318(3) 0.9812(3) 0.0411(9) Uani 1 1 d . . . . .
H8A H 0.038869 0.593091 1.004187 0.049 Uiso 1 1 calc R . . . .
H8B H 0.106534 0.480943 1.013636 0.049 Uiso 1 1 calc R . . . .
O2 O 0.4520(3) 0.2346(3) 0.9412(3) 0.0848(12) Uani 1 1 d . . . . .
C45 C 0.2467(3) 1.0643(4) 0.8016(4) 0.0476(10) Uani 1 1 d . . . . .
H45 H 0.218471 1.120850 0.747962 0.057 Uiso 1 1 calc R . . . .
C23 C 0.5140(3) 0.8278(4) 0.4769(3) 0.0485(10) Uani 1 1 d . . . . .
H23 H 0.490085 0.889189 0.423203 0.058 Uiso 1 1 calc R . . . .
C7 C 0.0946(3) 0.5795(3) 0.8626(3) 0.0413(9) Uani 1 1 d . . . . .
H7A H 0.117264 0.517288 0.841196 0.050 Uiso 1 1 calc R . . . .
H7B H 0.035706 0.620247 0.830883 0.050 Uiso 1 1 calc R . . . .
C34 C 0.0488(3) 1.0453(3) 0.7332(3) 0.0377(8) Uani 1 1 d . . . . .
C41 C 0.2532(3) 0.8747(4) 0.9259(3) 0.0478(10) Uani 1 1 d . . . . .
H41 H 0.230075 0.799759 0.957127 0.057 Uiso 1 1 calc R . . . .
C16 C 0.2616(3) 0.6189(3) 0.5795(3) 0.0458(10) Uani 1 1 d . . . . .
C35 C -0.0321(4) 1.0858(4) 0.7958(4) 0.0501(10) Uani 1 1 d . . . . .
H35 H -0.050957 1.045308 0.870075 0.060 Uiso 1 1 calc R . . . .
C33 C 0.0038(4) 0.8176(4) 1.0129(3) 0.0503(10) Uani 1 1 d . . . . .
H33 H 0.057987 0.844126 1.027662 0.060 Uiso 1 1 calc R . . . .
C1 C 0.4237(3) 0.8712(4) 0.7043(4) 0.0459(9) Uani 1 1 d . . . . .
H1 H 0.420101 0.939629 0.645568 0.055 Uiso 1 1 calc R . . . .
C4 C 0.4377(3) 0.6747(4) 0.8712(4) 0.0513(10) Uani 1 1 d . . . . .
H4 H 0.441268 0.605349 0.928885 0.062 Uiso 1 1 calc R . . . .
C11 C 0.3514(4) 0.8088(5) 0.3447(4) 0.0588(12) Uani 1 1 d . . . . .
H11 H 0.387373 0.738662 0.362432 0.071 Uiso 1 1 calc R . . . .
C31 C -0.1625(4) 0.7234(4) 1.0740(4) 0.0628(13) Uani 1 1 d . . . . .
H31 H -0.221367 0.683953 1.130247 0.075 Uiso 1 1 calc R . . . .
C24 C 0.6193(4) 0.8237(4) 0.4817(4) 0.0582(12) Uani 1 1 d . . . . .
H24 H 0.666479 0.883259 0.432183 0.070 Uiso 1 1 calc R . . . .
C29 C -0.0714(3) 0.8007(4) 0.8911(3) 0.0483(10) Uani 1 1 d . . . . .
H29 H -0.068274 0.813661 0.821333 0.058 Uiso 1 1 calc R . . . .
C27 C 0.4821(4) 0.6527(4) 0.6281(4) 0.0550(11) Uani 1 1 d . . . . .
H27 H 0.435352 0.593548 0.679552 0.066 Uiso 1 1 calc R . . . .
C39 C 0.0735(3) 1.1055(3) 0.6247(3) 0.0475(10) Uani 1 1 d . . . . .
H39 H 0.127620 1.078680 0.580734 0.057 Uiso 1 1 calc R . . . .
C36 C -0.0848(4) 1.1844(4) 0.7502(4) 0.0597(12) Uani 1 1 d . . . . .
H36 H -0.139044 1.211663 0.793615 0.072 Uiso 1 1 calc R . . . .
C10 C 0.2968(3) 0.8437(4) 0.4235(3) 0.0423(9) Uani 1 1 d . . . . .
C21 C 0.1533(4) 0.5979(4) 0.6074(4) 0.0514(10) Uani 1 1 d . . . . .
H21 H 0.101841 0.652030 0.618476 0.062 Uiso 1 1 calc R . . . .
C32 C -0.0819(4) 0.7590(4) 1.0942(4) 0.0625(13) Uani 1 1 d . . . . .
H32 H -0.084705 0.743339 1.164563 0.075 Uiso 1 1 calc R . . . .
C2 C 0.5097(3) 0.8521(4) 0.7463(4) 0.0565(12) Uani 1 1 d . . . . .
H2 H 0.563953 0.906603 0.716856 0.068 Uiso 1 1 calc R . . . .
C3 C 0.5161(3) 0.7535(4) 0.8311(4) 0.0593(12) Uani 1 1 d . . . . .
H3 H 0.573931 0.739785 0.861879 0.071 Uiso 1 1 calc R . . . .
C44 C 0.3247(4) 1.0908(5) 0.8349(5) 0.0662(14) Uani 1 1 d . . . . .
H44 H 0.350869 1.164785 0.802122 0.079 Uiso 1 1 calc R . . . .
C30 C -0.1585(3) 0.7444(4) 0.9733(4) 0.0560(11) Uani 1 1 d . . . . .
H30 H -0.215164 0.720739 0.959333 0.067 Uiso 1 1 calc R . . . .
C37 C -0.0599(4) 1.2433(4) 0.6434(4) 0.0597(12) Uani 1 1 d . . . . .
H37 H -0.097149 1.310649 0.612752 0.072 Uiso 1 1 calc R . . . .
C38 C 0.0201(4) 1.2040(4) 0.5803(4) 0.0577(12) Uani 1 1 d . . . . .
H38 H 0.038313 1.244980 0.506120 0.069 Uiso 1 1 calc R . . . .
C12 C 0.3532(4) 0.8756(6) 0.2414(4) 0.0733(16) Uani 1 1 d . . . . .
H12 H 0.392064 0.852122 0.188014 0.088 Uiso 1 1 calc R . . . .
C14 C 0.2439(4) 1.0106(5) 0.2916(4) 0.0617(12) Uani 1 1 d . . . . .
H14 H 0.206254 1.079758 0.273585 0.074 Uiso 1 1 calc R . . . .
C42 C 0.3292(4) 0.9037(5) 0.9588(4) 0.0644(14) Uani 1 1 d . . . . .
H42 H 0.357595 0.848189 1.012957 0.077 Uiso 1 1 calc R . . . .
C15 C 0.2425(3) 0.9447(4) 0.3957(3) 0.0493(10) Uani 1 1 d . . . . .
H15 H 0.203988 0.969141 0.448509 0.059 Uiso 1 1 calc R . . . .
C26 C 0.5874(4) 0.6494(5) 0.6303(4) 0.0706(15) Uani 1 1 d . . . . .
H26 H 0.612798 0.587796 0.682813 0.085 Uiso 1 1 calc R . . . .
C43 C 0.3636(4) 1.0111(6) 0.9143(5) 0.0700(15) Uani 1 1 d . . . . .
H43 H 0.414466 1.030344 0.938504 0.084 Uiso 1 1 calc R . . . .
C17 C 0.3348(4) 0.5376(5) 0.5657(6) 0.0831(19) Uani 1 1 d . . . . .
H17 H 0.409435 0.551083 0.546423 0.100 Uiso 1 1 calc R . . . .
C20 C 0.1195(4) 0.4971(4) 0.6192(4) 0.0672(14) Uani 1 1 d . . . . .
H20 H 0.044984 0.483930 0.636716 0.081 Uiso 1 1 calc R . . . .
C25 C 0.6555(4) 0.7345(5) 0.5572(4) 0.0705(15) Uani 1 1 d . . . . .
H25 H 0.728026 0.731698 0.558975 0.085 Uiso 1 1 calc R . . . .
C13 C 0.2991(4) 0.9766(6) 0.2147(4) 0.0740(16) Uani 1 1 d . . . . .
H13 H 0.300194 1.022054 0.143317 0.089 Uiso 1 1 calc R . . . .
O3 O 0.5663(5) 0.3816(6) 0.8649(5) 0.156(3) Uani 1 1 d . . . . .
C19 C 0.1921(5) 0.4171(5) 0.6059(5) 0.0803(18) Uani 1 1 d . . . . .
H19 H 0.168307 0.348567 0.614678 0.096 Uiso 1 1 calc R . . . .
O4 O 0.3944(5) 0.3972(5) 0.9580(7) 0.162(3) Uani 1 1 d . . . . .
C18 C 0.3004(6) 0.4369(5) 0.5795(7) 0.100(2) Uani 1 1 d . . . . .
H18 H 0.351406 0.381423 0.570863 0.120 Uiso 1 1 calc R . . . .
O5 O 0.4207(7) 0.3893(6) 0.8020(5) 0.203(4) Uani 1 1 d . . . . .
C01N C 0.7609(8) 0.5413(8) 0.8215(8) 0.156(4) Uani 1 1 d . . . . .
H01A H 0.703180 0.541644 0.790431 0.187 Uiso 1 1 calc R . . . .
H01B H 0.725815 0.540576 0.891672 0.187 Uiso 1 1 calc R . . . .
H H 0.247(3) 0.933(2) 0.599(2) 0.041(11) Uiso 1 1 d D . . . .


_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 P2 2.3636(9) . ?
Ru1 P1 2.3685(9) . ?
Ru1 N2 2.175(3) . ?
Ru1 N1 2.129(3) . ?
Ru1 C9 1.845(4) . ?
P2 C40 1.832(4) . ?
P2 C28 1.833(4) . ?
P2 C34 1.836(4) . ?
P1 C22 1.820(4) . ?
P1 C16 1.838(4) . ?
P1 C10 1.837(4) . ?
Cl1 O2 1.393(4) . ?
Cl1 O3 1.385(5) . ?
Cl1 O4 1.479(7) . ?
Cl1 O5 1.355(6) . ?
Cl3 C01N 1.594(10) . ?
N2 C6 1.281(5) . ?
N2 C7 1.481(4) . ?
N1 C5 1.352(5) . ?
N1 C1 1.341(5) . ?
Cl2 C01N 1.721(10) . ?
O1 C9 1.157(5) . ?
C6 C5 1.457(5) . ?
C5 C4 1.396(6) . ?
C40 C45 1.382(6) . ?
C40 C41 1.403(6) . ?
C28 C33 1.387(6) . ?
C28 C29 1.392(6) . ?
C22 C23 1.393(6) . ?
C22 C27 1.400(6) . ?
C8 C8 1.528(7) 2_567 ?
C8 C7 1.515(5) . ?
C45 C44 1.396(6) . ?
C23 C24 1.391(6) . ?
C34 C35 1.395(6) . ?
C34 C39 1.389(6) . ?
C41 C42 1.388(6) . ?
C16 C21 1.382(6) . ?
C16 C17 1.386(7) . ?
C35 C36 1.382(6) . ?
C33 C32 1.384(6) . ?
C1 C2 1.380(6) . ?
C4 C3 1.377(6) . ?
C11 C10 1.395(6) . ?
C11 C12 1.378(7) . ?
C31 C32 1.367(7) . ?
C31 C30 1.364(7) . ?
C24 C25 1.368(7) . ?
C29 C30 1.391(6) . ?
C27 C26 1.380(7) . ?
C39 C38 1.382(6) . ?
C36 C37 1.366(7) . ?
C10 C15 1.383(6) . ?
C21 C20 1.396(6) . ?
C2 C3 1.374(7) . ?
C44 C43 1.367(8) . ?
C37 C38 1.385(7) . ?
C12 C13 1.381(9) . ?
C14 C15 1.386(6) . ?
C14 C13 1.368(8) . ?
C42 C43 1.367(8) . ?
C26 C25 1.370(8) . ?
C17 C18 1.387(7) . ?
C20 C19 1.367(8) . ?
C19 C18 1.381(9) . ?

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
P2 Ru1 P1 170.18(3) . . ?
N2 Ru1 P2 94.49(8) . . ?
N2 Ru1 P1 95.16(8) . . ?
N1 Ru1 P2 90.31(8) . . ?
N1 Ru1 P1 90.37(8) . . ?
N1 Ru1 N2 75.55(11) . . ?
C9 Ru1 P2 88.80(12) . . ?
C9 Ru1 P1 90.50(12) . . ?
C9 Ru1 N2 104.56(15) . . ?
C9 Ru1 N1 179.11(14) . . ?
C40 P2 Ru1 113.68(12) . . ?
C40 P2 C28 105.81(18) . . ?
C40 P2 C34 103.65(17) . . ?
C28 P2 Ru1 114.94(12) . . ?
C28 P2 C34 100.54(18) . . ?
C34 P2 Ru1 116.63(13) . . ?
C22 P1 Ru1 111.21(13) . . ?
C22 P1 C16 104.84(19) . . ?
C22 P1 C10 103.07(18) . . ?
C16 P1 Ru1 116.46(13) . . ?
C10 P1 Ru1 117.30(14) . . ?
C10 P1 C16 102.37(19) . . ?
O2 Cl1 O4 105.7(3) . . ?
O3 Cl1 O2 110.8(4) . . ?
O3 Cl1 O4 106.0(5) . . ?
O5 Cl1 O2 111.9(4) . . ?
O5 Cl1 O3 116.0(4) . . ?
O5 Cl1 O4 105.6(5) . . ?
C6 N2 Ru1 115.0(2) . . ?
C6 N2 C7 117.8(3) . . ?
C7 N2 Ru1 127.2(2) . . ?
C5 N1 Ru1 116.2(2) . . ?
C1 N1 Ru1 126.0(3) . . ?
C1 N1 C5 117.9(3) . . ?
N2 C6 C5 118.8(3) . . ?
N1 C5 C6 114.5(3) . . ?
N1 C5 C4 122.3(4) . . ?
C4 C5 C6 123.2(4) . . ?
C45 C40 P2 121.5(3) . . ?
C45 C40 C41 118.6(4) . . ?
C41 C40 P2 119.6(3) . . ?
C33 C28 P2 125.0(3) . . ?
C33 C28 C29 118.0(4) . . ?
C29 C28 P2 116.9(3) . . ?
O1 C9 Ru1 178.4(4) . . ?
C23 C22 P1 121.1(3) . . ?
C23 C22 C27 118.1(4) . . ?
C27 C22 P1 120.1(3) . . ?
C7 C8 C8 111.3(4) . 2_567 ?
C40 C45 C44 120.3(4) . . ?
C24 C23 C22 120.2(4) . . ?
N2 C7 C8 113.9(3) . . ?
C35 C34 P2 119.7(3) . . ?
C39 C34 P2 121.8(3) . . ?
C39 C34 C35 118.5(4) . . ?
C42 C41 C40 120.0(5) . . ?
C21 C16 P1 117.7(3) . . ?
C21 C16 C17 118.8(4) . . ?
C17 C16 P1 123.5(3) . . ?
C36 C35 C34 120.3(4) . . ?
C32 C33 C28 120.6(4) . . ?
N1 C1 C2 122.6(4) . . ?
C3 C4 C5 118.5(4) . . ?
C12 C11 C10 120.2(5) . . ?
C30 C31 C32 120.2(4) . . ?
C25 C24 C23 120.5(4) . . ?
C30 C29 C28 120.8(4) . . ?
C26 C27 C22 120.7(4) . . ?
C38 C39 C34 120.5(4) . . ?
C37 C36 C35 120.9(4) . . ?
C11 C10 P1 119.3(4) . . ?
C15 C10 P1 122.1(3) . . ?
C15 C10 C11 118.6(4) . . ?
C16 C21 C20 120.0(4) . . ?
C31 C32 C33 120.5(5) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 119.4(4) . . ?
C43 C44 C45 120.5(5) . . ?
C31 C30 C29 119.9(4) . . ?
C36 C37 C38 119.4(4) . . ?
C39 C38 C37 120.4(4) . . ?
C11 C12 C13 120.6(5) . . ?
C13 C14 C15 120.4(5) . . ?
C43 C42 C41 120.7(5) . . ?
C10 C15 C14 120.6(4) . . ?
C25 C26 C27 120.3(5) . . ?
C42 C43 C44 119.9(5) . . ?
C16 C17 C18 120.8(5) . . ?
C19 C20 C21 120.9(5) . . ?
C24 C25 C26 120.1(5) . . ?
C14 C13 C12 119.6(5) . . ?
C20 C19 C18 119.4(5) . . ?
C19 C18 C17 120.0(5) . . ?
Cl3 C01N Cl2 117.8(6) . . ?

_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 0.216 0.532 0.370 39.5 5.0 '0.5 WATER'
2 0.784 0.468 0.630 39.5 5.1 '0.5 WATER'

_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 1.167
_oxdiff_exptl_absorpt_empirical_full_min 0.873
####################################################################### 
# 
# 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_[4](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2301887'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-17 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-08-23
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 N4 O8 Ru2, 2(Cl O4), 3(C H2 Cl2)'
_chemical_formula_sum            'C39 H52 Cl8 N4 O16 Ru2'
_chemical_formula_weight         1318.58
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6627(3)
_cell_length_b                   36.9819(7)
_cell_length_c                   12.1433(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.949(2)
_cell_angle_gamma                90
_cell_volume                     5518.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25127
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      22.6960
_cell_measurement_theta_min      1.6570
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.915
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            117314
_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         1.657
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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   -100.81  15.39   0.70    2.00    --   -9.84 -59.25-123.92  166
  2  φ   -177.73   6.37   0.70    2.00   6.61  -9.84 -31.50    --   263
  3  ω   -100.81  15.39   0.70    2.00    --   -9.84 -59.25 -51.92  166
  4  φ   -138.46  93.94   0.70    2.00  81.02  -9.84  31.50    --   332
  5  ω   -100.81  15.39   0.70    2.00    --   -9.84 -59.25  20.08  166
;
_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      0.0529336000
_diffrn_orient_matrix_UB_12      0.0048649000
_diffrn_orient_matrix_UB_13      -0.0045792000
_diffrn_orient_matrix_UB_21      -0.0162929000
_diffrn_orient_matrix_UB_22      0.0183754000
_diffrn_orient_matrix_UB_23      -0.0071521000
_diffrn_orient_matrix_UB_31      0.0161792000
_diffrn_orient_matrix_UB_32      0.0025814000
_diffrn_orient_matrix_UB_33      0.0595971000
_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                7603
_reflns_number_total             9712
_reflns_odcompleteness_completeness 91.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.76
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.961
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.035
_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)+(0.0863P)²+10.6439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1693
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6(0.077) H24(0.088) H1(0.082) H7A(0.084) H7B(0.084) H19(0.089)
 H26A(0.137) H26B(0.137) H26C(0.137) H16(0.09) H3(0.115) H10A(0.099)
 H10B(0.099) H29(0.095) H11(0.086) H17A(0.133) H17B(0.133) H17C(0.133)
 H2(0.105) H4(0.1) H21A(0.139) H21B(0.139) H21C(0.139) H13(0.1) H34(0.106)
 H15(0.107) H31A(0.152) H31B(0.152) H31C(0.152) H38A(0.113) H38B(0.113)
 H27A(0.146) H27B(0.146) H27C(0.146) H14(0.108) H9A(0.116) H9B(0.116)
 H22A(0.153) H22B(0.153) H22C(0.153) H32A(0.181) H32B(0.181) H32C(0.181)
 H36A(0.177) H36B(0.177) H36C(0.177) H39A(0.186) H39B(0.186) H8A(0.144)
 H8B(0.144) H37A(0.226) H37B(0.226)
 Fixed X: H6(0.564485) H24(0.718867) H1(0.894992) H7A(0.409791) H7B(0.410192)
 H19(0.552089) H26A(0.919211) H26B(0.85429) H26C(0.826902) H16(0.260559)
 H3(0.940759) H10A(0.144621) H10B(0.260606) H29(-0.127906) H11(0.372245)
 H17A(0.356813) H17B(0.426404) H17C(0.446103) H2(1.010582) H4(0.754209)
 H21A(0.759087) H21B(0.640591) H21C(0.673015) H13(0.491543) H34(0.11323)
 H15(0.407089) H31A(-0.092187) H31B(-0.158054) H31C(-0.050658) H38A(0.318685)
 H38B(0.231766) H27A(-0.003737) H27B(-0.122412) H27C(-0.047142) H14(0.522512)
 H9A(0.233263) H9B(0.220601) H22A(0.50739) H22B(0.602388) H22C(0.615225)
 H32A(0.369913) H32B(0.279621) H32C(0.350465) H36A(-0.037243) H36B(-0.062601)
 H36C(-0.110979) H39A(0.227396) H39B(0.215173) H8A(0.393143) H8B(0.410708)
 H37A(0.823059) H37B(0.758338)
 Fixed Y: H6(0.70697) H24(0.539353) H1(0.621741) H7A(0.67884) H7B(0.636178)
 H19(0.544205) H26A(0.531645) H26B(0.508959) H26C(0.50362) H16(0.605695)
 H3(0.728526) H10A(0.684704) H10B(0.704202) H29(0.628933) H11(0.700967)
 H17A(0.536114) H17B(0.511746) H17C(0.508628) H2(0.670948) H4(0.737363)
 H21A(0.585609) H21B(0.576603) H21C(0.617475) H13(0.697004) H34(0.540473)
 H15(0.622146) H31A(0.708438) H31B(0.689535) H31C(0.712436) H38A(0.71252)
 H38B(0.681807) H27A(0.557719) H27B(0.569034) H27C(0.543634) H14(0.668313)
 H9A(0.663473) H9B(0.630856) H22A(0.591702) H22B(0.567914) H22C(0.610888)
 H32A(0.534507) H32B(0.511368) H32C(0.540672) H36A(0.598936) H36B(0.560229)
 H36C(0.596079) H39A(0.544486) H39B(0.529847) H8A(0.623658) H8B(0.665122)
 H37A(0.660706) H37B(0.698399)
 Fixed Z: H6(0.543108) H24(0.312195) H1(0.579375) H7A(0.552499) H7B(0.575676)
 H19(0.797661) H26A(0.544058) H26B(0.436756) H26C(0.557681) H16(-0.132623)
 H3(0.581594) H10A(0.262414) H10B(0.301314) H29(-0.164408) H11(0.184505)
 H17A(0.570549) H17B(0.671111) H17C(0.546139) H2(0.587887) H4(0.562288)
 H21A(0.933347) H21B(0.950833) H21C(0.930746) H13(0.035993) H34(0.265438) H15(-
 0.208169) H31A(-0.033443) H31B(-0.148032) H31C(-0.147316) H38A(0.715882)
 H38B(0.664501) H27A(-0.227677) H27B(-0.215607) H27C(-0.121976) H14(-0.121704)
 H9A(0.44189) H9B(0.352864) H22A(0.19131) H22B(0.161554) H22C(0.173205)
 H32A(0.209876) H32B(0.250836) H32C(0.333938) H36A(0.328523) H36B(0.269103)
 H36C(0.201711) H39A(0.957608) H39B(0.831154) H8A(0.387186) H8B(0.359814)
 H37A(0.305384) H37B(0.288814)
;
_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 0.64664(3) 0.60980(2) 0.55626(3) 0.05118(15) Uani 1 1 d . . . . .
Ru2 Ru 0.17060(4) 0.62836(2) 0.07299(4) 0.05667(16) Uani 1 1 d . . . . .
Cl1 Cl 0.15905(17) 0.58794(5) 0.60111(17) 0.0837(5) Uani 1 1 d . . . . .
Cl6 Cl 0.1772(2) 0.71387(7) 0.79998(19) 0.1121(7) Uani 1 1 d . . . . .
Cl5 Cl 0.1865(2) 0.73469(7) 0.5733(2) 0.1205(8) Uani 1 1 d . . . . .
O3 O 0.6140(3) 0.61027(11) 0.3873(3) 0.0630(10) Uani 1 1 d . . . . .
O4 O 0.7545(3) 0.56922(10) 0.5641(3) 0.0626(9) Uani 1 1 d . . . . .
O6 O 0.0752(3) 0.66803(11) -0.0056(3) 0.0674(10) Uani 1 1 d . . . . .
O1 O 0.5285(3) 0.57246(10) 0.5467(3) 0.0594(9) Uani 1 1 d . . . . .
O2 O 0.6765(3) 0.61066(11) 0.7254(3) 0.0621(10) Uani 1 1 d . . . . .
Cl4 Cl 0.7599(4) 0.67356(14) 0.1208(3) 0.2015(17) Uani 1 1 d . . . . .
O7 O 0.2660(3) 0.58906(11) 0.1552(3) 0.0684(10) Uani 1 1 d . . . . .
Cl3 Cl 0.9335(3) 0.70658(13) 0.2759(4) 0.2005(17) Uani 1 1 d . . . . .
Cl7 Cl 0.3741(4) 0.51412(13) 0.9427(4) 0.2043(18) Uani 1 1 d . . . . .
O8 O 0.0576(3) 0.61868(12) 0.1608(4) 0.0703(11) Uani 1 1 d . . . . .
O5 O 0.0952(3) 0.59185(11) -0.0420(3) 0.0655(10) Uani 1 1 d . . . . .
N2 N 0.5512(3) 0.65451(13) 0.5456(4) 0.0562(11) Uani 1 1 d . . . . .
N1 N 0.7599(4) 0.64975(12) 0.5663(4) 0.0562(11) Uani 1 1 d . . . . .
N4 N 0.2902(4) 0.64045(13) -0.0065(4) 0.0603(11) Uani 1 1 d . . . . .
N3 N 0.2531(4) 0.66759(13) 0.1772(4) 0.0635(12) Uani 1 1 d . . . . .
C23 C 0.6382(5) 0.58523(18) 0.3262(5) 0.0676(16) Uani 1 1 d . . . . .
C25 C 0.7652(5) 0.55049(16) 0.4789(6) 0.0659(15) Uani 1 1 d . . . . .
C18 C 0.5131(5) 0.55441(15) 0.6300(6) 0.0642(15) Uani 1 1 d . . . . .
C28 C 0.0001(5) 0.59704(19) -0.1067(5) 0.0711(16) Uani 1 1 d . . . . .
C6 C 0.6022(5) 0.68457(17) 0.5490(5) 0.0639(15) Uani 1 1 d . . . . .
H6 H 0.564485 0.706970 0.543108 0.077 Uiso 1 1 calc R . . . .
Cl8 Cl 0.1663(5) 0.48865(12) 0.9395(7) 0.298(4) Uani 1 1 d . . . . .
C20 C 0.6405(5) 0.58721(18) 0.7855(5) 0.0654(15) Uani 1 1 d . . . . .
C5 C 0.7188(5) 0.68345(15) 0.5620(5) 0.0626(14) Uani 1 1 d . . . . .
C24 C 0.7085(6) 0.55656(17) 0.3667(6) 0.0733(17) Uani 1 1 d . . . . .
H24 H 0.718867 0.539353 0.312195 0.088 Uiso 1 1 calc R . . . .
C1 C 0.8660(5) 0.64551(17) 0.5760(5) 0.0687(15) Uani 1 1 d . . . . .
H1 H 0.894992 0.621741 0.579375 0.082 Uiso 1 1 calc R . . . .
C7 C 0.4326(5) 0.65512(19) 0.5283(5) 0.0698(16) Uani 1 1 d D . . . .
H7A H 0.409791 0.678840 0.552499 0.084 Uiso 1 1 calc R . . . .
H7B H 0.410192 0.636178 0.575676 0.084 Uiso 1 1 calc R . . . .
C19 C 0.5678(6) 0.56061(19) 0.7436(6) 0.0744(17) Uani 1 1 d . . . . .
H19 H 0.552089 0.544205 0.797661 0.089 Uiso 1 1 calc R . . . .
C33 C 0.2316(6) 0.56348(19) 0.2082(5) 0.0780(18) Uani 1 1 d . . . . .
C30 C -0.0171(5) 0.6624(2) -0.0725(5) 0.0732(17) Uani 1 1 d . . . . .
C26 C 0.8486(6) 0.52115(18) 0.5067(7) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.919211 0.531645 0.544058 0.137 Uiso 1 1 calc GR . . . .
H26B H 0.854290 0.508959 0.436756 0.137 Uiso 1 1 calc GR . . . .
H26C H 0.826902 0.503620 0.557681 0.137 Uiso 1 1 calc GR . . . .
C12 C 0.3585(5) 0.66698(17) 0.0447(6) 0.0689(16) Uani 1 1 d . . . . .
C16 C 0.3083(6) 0.62441(18) -0.0973(6) 0.0747(17) Uani 1 1 d . . . . .
H16 H 0.260559 0.605695 -0.132623 0.090 Uiso 1 1 calc R . . . .
C3 C 0.8937(6) 0.7083(2) 0.5771(7) 0.095(2) Uani 1 1 d . . . . .
H3 H 0.940759 0.728526 0.581594 0.115 Uiso 1 1 calc R . . . .
C10 C 0.2242(6) 0.68072(19) 0.2788(6) 0.0824(19) Uani 1 1 d . . . . .
H10A H 0.144621 0.684704 0.262414 0.099 Uiso 1 1 calc R . . . .
H10B H 0.260606 0.704202 0.301314 0.099 Uiso 1 1 calc R . . . .
C29 C -0.0554(5) 0.6294(2) -0.1190(6) 0.0791(19) Uani 1 1 d . . . . .
H29 H -0.127906 0.628933 -0.164408 0.095 Uiso 1 1 calc R . . . .
C11 C 0.3318(5) 0.68144(17) 0.1442(6) 0.0717(17) Uani 1 1 d . . . . .
H11 H 0.372245 0.700967 0.184505 0.086 Uiso 1 1 calc R . . . .
C17 C 0.4282(6) 0.52518(19) 0.6020(7) 0.089(2) Uani 1 1 d . . . . .
H17A H 0.356813 0.536114 0.570549 0.133 Uiso 1 1 calc GR . . . .
H17B H 0.426404 0.511746 0.671111 0.133 Uiso 1 1 calc GR . . . .
H17C H 0.446103 0.508628 0.546139 0.133 Uiso 1 1 calc GR . . . .
C2 C 0.9351(6) 0.6746(2) 0.5813(7) 0.087(2) Uani 1 1 d . . . . .
H2 H 1.010582 0.670948 0.587887 0.105 Uiso 1 1 calc R . . . .
C4 C 0.7840(6) 0.71369(18) 0.5664(6) 0.084(2) Uani 1 1 d . . . . .
H4 H 0.754209 0.737363 0.562288 0.100 Uiso 1 1 calc R . . . .
C35 C 0.0514(6) 0.5890(2) 0.2112(6) 0.0796(18) Uani 1 1 d . . . . .
C21 C 0.6819(7) 0.5922(2) 0.9110(5) 0.093(2) Uani 1 1 d . . . . .
H21A H 0.759087 0.585609 0.933347 0.139 Uiso 1 1 calc GR . . . .
H21B H 0.640591 0.576603 0.950833 0.139 Uiso 1 1 calc GR . . . .
H21C H 0.673015 0.617475 0.930746 0.139 Uiso 1 1 calc GR . . . .
C13 C 0.4452(6) 0.6779(2) 0.0009(7) 0.083(2) Uani 1 1 d . . . . .
H13 H 0.491543 0.697004 0.035993 0.100 Uiso 1 1 calc R . . . .
C34 C 0.1307(7) 0.5621(2) 0.2316(6) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.113230 0.540473 0.265438 0.106 Uiso 1 1 calc R . . . .
C15 C 0.3952(6) 0.6341(2) -0.1430(7) 0.089(2) Uani 1 1 d . . . . .
H15 H 0.407089 0.622146 -0.208169 0.107 Uiso 1 1 calc R . . . .
C31 C -0.0855(7) 0.6962(2) -0.1030(7) 0.101(2) Uani 1 1 d . . . . .
H31A H -0.092187 0.708438 -0.033443 0.152 Uiso 1 1 calc GR . . . .
H31B H -0.158054 0.689535 -0.148032 0.152 Uiso 1 1 calc GR . . . .
H31C H -0.050658 0.712436 -0.147316 0.152 Uiso 1 1 calc GR . . . .
C38 C 0.2399(6) 0.7074(2) 0.6887(7) 0.094(2) Uani 1 1 d . . . . .
H38A H 0.318685 0.712520 0.715882 0.113 Uiso 1 1 calc R . . . .
H38B H 0.231766 0.681807 0.664501 0.113 Uiso 1 1 calc R . . . .
C27 C -0.0475(6) 0.5639(2) -0.1739(7) 0.097(2) Uani 1 1 d . . . . .
H27A H -0.003737 0.557719 -0.227677 0.146 Uiso 1 1 calc GR . . . .
H27B H -0.122412 0.569034 -0.215607 0.146 Uiso 1 1 calc GR . . . .
H27C H -0.047142 0.543634 -0.121976 0.146 Uiso 1 1 calc GR . . . .
C14 C 0.4629(6) 0.6612(2) -0.0919(7) 0.090(2) Uani 1 1 d . . . . .
H14 H 0.522512 0.668313 -0.121704 0.108 Uiso 1 1 calc R . . . .
C9 C 0.2572(5) 0.6543(3) 0.3752(6) 0.097(3) Uani 1 1 d . . . . .
H9A H 0.233263 0.663473 0.441890 0.116 Uiso 1 1 calc R . . . .
H9B H 0.220601 0.630856 0.352864 0.116 Uiso 1 1 calc R . . . .
O15 O 0.5830(7) 0.7137(3) 0.2898(9) 0.190(4) Uani 1 1 d . . . . .
Cl2 Cl 0.56454(17) 0.75128(6) 0.29161(17) 0.0921(5) Uani 1 1 d . . . . .
C22 C 0.5863(7) 0.5893(2) 0.2024(6) 0.102(3) Uani 1 1 d . . . . .
H22A H 0.507390 0.591702 0.191310 0.153 Uiso 1 1 calc GR . . . .
H22B H 0.602388 0.567914 0.161554 0.153 Uiso 1 1 calc GR . . . .
H22C H 0.615225 0.610888 0.173205 0.153 Uiso 1 1 calc GR . . . .
C32 C 0.3152(8) 0.5350(2) 0.2548(8) 0.121(3) Uani 1 1 d . . . . .
H32A H 0.369913 0.534507 0.209876 0.181 Uiso 1 1 calc GR . . . .
H32B H 0.279621 0.511368 0.250836 0.181 Uiso 1 1 calc GR . . . .
H32C H 0.350465 0.540672 0.333938 0.181 Uiso 1 1 calc GR . . . .
C36 C -0.0485(7) 0.5858(3) 0.2566(8) 0.118(3) Uani 1 1 d . . . . .
H36A H -0.037243 0.598936 0.328523 0.177 Uiso 1 1 calc GR . . . .
H36B H -0.062601 0.560229 0.269103 0.177 Uiso 1 1 calc GR . . . .
H36C H -0.110979 0.596079 0.201711 0.177 Uiso 1 1 calc GR . . . .
O12 O 0.1909(12) 0.5619(3) 0.6834(7) 0.234(6) Uani 1 1 d . . . . .
C39 C 0.2399(10) 0.5233(3) 0.9124(11) 0.155(5) Uani 1 1 d . . . . .
H39A H 0.227396 0.544486 0.957608 0.186 Uiso 1 1 calc R . . . .
H39B H 0.215173 0.529847 0.831154 0.186 Uiso 1 1 calc R . . . .
O9 O 0.1604(13) 0.6204(3) 0.6325(12) 0.300(9) Uani 1 1 d . . . . .
C8 C 0.3778(7) 0.6488(3) 0.4068(6) 0.120(3) Uani 1 1 d D U . . .
H8A H 0.393143 0.623658 0.387186 0.144 Uiso 1 1 calc R . . . .
H8B H 0.410708 0.665122 0.359814 0.144 Uiso 1 1 calc R . . . .
O10 O 0.2209(14) 0.5823(4) 0.5329(16) 0.371(12) Uani 1 1 d . . . . .
C37 C 0.8108(11) 0.6833(5) 0.2605(10) 0.189(6) Uani 1 1 d . . . . .
H37A H 0.823059 0.660706 0.305384 0.226 Uiso 1 1 calc R . . . .
H37B H 0.758338 0.698399 0.288814 0.226 Uiso 1 1 calc R . . . .
O16 O 0.4905(7) 0.7632(3) 0.2013(8) 0.212(5) Uani 1 1 d . . . . .
O11 O 0.0662(12) 0.5796(4) 0.5433(14) 0.316(9) Uani 1 1 d . . . . .
O14 O 0.6489(8) 0.7697(3) 0.3167(14) 0.303(9) Uani 1 1 d . . . . .
O13 O 0.5069(15) 0.7516(3) 0.3691(11) 0.295(9) Uani 1 1 d . . . . .


_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 O3 1.993(4) . ?
Ru1 O4 2.016(4) . ?
Ru1 O1 2.018(4) . ?
Ru1 O2 1.996(4) . ?
Ru1 N2 2.034(5) . ?
Ru1 N1 2.042(4) . ?
Ru2 O6 1.991(4) . ?
Ru2 O7 1.997(4) . ?
Ru2 O8 2.012(4) . ?
Ru2 O5 2.011(4) . ?
Ru2 N4 2.033(5) . ?
Ru2 N3 2.040(5) . ?
Cl1 O12 1.376(8) . ?
Cl1 O9 1.259(9) . ?
Cl1 O10 1.287(12) . ?
Cl1 O11 1.254(12) . ?
Cl6 C38 1.742(8) . ?
Cl5 C38 1.726(8) . ?
O3 C23 1.269(7) . ?
O4 C25 1.279(7) . ?
O6 C30 1.270(7) . ?
O1 C18 1.266(7) . ?
O2 C20 1.287(7) . ?
Cl4 C37 1.703(12) . ?
O7 C33 1.278(8) . ?
Cl3 C37 1.746(15) . ?
Cl7 C39 1.684(12) . ?
O8 C35 1.270(8) . ?
O5 C28 1.283(7) . ?
N2 C6 1.282(7) . ?
N2 C7 1.465(7) . ?
N1 C5 1.347(7) . ?
N1 C1 1.329(7) . ?
N4 C12 1.355(8) . ?
N4 C16 1.320(8) . ?
N3 C10 1.453(8) . ?
N3 C11 1.268(8) . ?
C23 C24 1.395(9) . ?
C23 C22 1.497(9) . ?
C25 C24 1.396(9) . ?
C25 C26 1.495(9) . ?
C18 C19 1.404(9) . ?
C18 C17 1.505(9) . ?
C28 C29 1.376(9) . ?
C28 C27 1.513(9) . ?
C6 C5 1.448(9) . ?
Cl8 C39 1.665(12) . ?
C20 C19 1.359(9) . ?
C20 C21 1.498(9) . ?
C5 C4 1.383(9) . ?
C1 C2 1.378(9) . ?
C7 C8 1.490(5) . ?
C33 C34 1.375(10) . ?
C33 C32 1.502(10) . ?
C30 C29 1.384(10) . ?
C30 C31 1.515(9) . ?
C12 C11 1.434(9) . ?
C12 C13 1.390(9) . ?
C16 C15 1.393(10) . ?
C3 C2 1.347(10) . ?
C3 C4 1.379(10) . ?
C10 C9 1.504(10) . ?
C35 C34 1.391(10) . ?
C35 C36 1.501(10) . ?
C13 C14 1.351(11) . ?
C15 C14 1.367(11) . ?
C9 C8 1.496(10) . ?
O15 Cl2 1.409(9) . ?
Cl2 O16 1.335(8) . ?
Cl2 O14 1.243(8) . ?
Cl2 O13 1.322(10) . ?

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
O3 Ru1 O4 91.43(16) . . ?
O3 Ru1 O1 88.84(16) . . ?
O3 Ru1 O2 178.25(17) . . ?
O3 Ru1 N2 87.40(17) . . ?
O3 Ru1 N1 91.34(17) . . ?
O4 Ru1 O1 88.71(16) . . ?
O4 Ru1 N2 173.59(17) . . ?
O4 Ru1 N1 94.47(17) . . ?
O1 Ru1 N2 97.56(17) . . ?
O1 Ru1 N1 176.80(17) . . ?
O2 Ru1 O4 90.31(16) . . ?
O2 Ru1 O1 91.39(16) . . ?
O2 Ru1 N2 90.85(16) . . ?
O2 Ru1 N1 88.33(17) . . ?
N2 Ru1 N1 79.26(19) . . ?
O6 Ru2 O7 178.66(17) . . ?
O6 Ru2 O8 87.61(17) . . ?
O6 Ru2 O5 91.74(17) . . ?
O6 Ru2 N4 92.63(18) . . ?
O6 Ru2 N3 86.22(18) . . ?
O7 Ru2 O8 91.54(17) . . ?
O7 Ru2 O5 89.27(17) . . ?
O7 Ru2 N4 88.14(18) . . ?
O7 Ru2 N3 92.85(18) . . ?
O8 Ru2 N4 175.92(19) . . ?
O8 Ru2 N3 97.0(2) . . ?
O5 Ru2 O8 88.24(17) . . ?
O5 Ru2 N4 95.82(18) . . ?
O5 Ru2 N3 174.31(19) . . ?
N4 Ru2 N3 79.0(2) . . ?
O9 Cl1 O12 117.8(8) . . ?
O9 Cl1 O10 112.6(12) . . ?
O10 Cl1 O12 103.7(7) . . ?
O11 Cl1 O12 107.8(9) . . ?
O11 Cl1 O9 110.3(10) . . ?
O11 Cl1 O10 103.5(13) . . ?
C23 O3 Ru1 125.2(4) . . ?
C25 O4 Ru1 124.6(4) . . ?
C30 O6 Ru2 123.0(4) . . ?
C18 O1 Ru1 124.7(4) . . ?
C20 O2 Ru1 124.6(4) . . ?
C33 O7 Ru2 123.5(4) . . ?
C35 O8 Ru2 123.0(4) . . ?
C28 O5 Ru2 122.9(4) . . ?
C6 N2 Ru1 114.6(4) . . ?
C6 N2 C7 118.8(5) . . ?
C7 N2 Ru1 126.5(4) . . ?
C5 N1 Ru1 114.1(4) . . ?
C1 N1 Ru1 126.9(4) . . ?
C1 N1 C5 119.0(5) . . ?
C12 N4 Ru2 114.1(4) . . ?
C16 N4 Ru2 126.6(4) . . ?
C16 N4 C12 119.3(6) . . ?
C10 N3 Ru2 124.6(4) . . ?
C11 N3 Ru2 114.5(4) . . ?
C11 N3 C10 120.8(5) . . ?
O3 C23 C24 124.9(6) . . ?
O3 C23 C22 113.9(6) . . ?
C24 C23 C22 121.2(6) . . ?
O4 C25 C24 124.9(6) . . ?
O4 C25 C26 114.6(6) . . ?
C24 C25 C26 120.5(6) . . ?
O1 C18 C19 124.3(6) . . ?
O1 C18 C17 115.9(6) . . ?
C19 C18 C17 119.7(6) . . ?
O5 C28 C29 125.1(6) . . ?
O5 C28 C27 113.7(6) . . ?
C29 C28 C27 121.1(6) . . ?
N2 C6 C5 118.1(5) . . ?
O2 C20 C19 125.1(6) . . ?
O2 C20 C21 114.2(6) . . ?
C19 C20 C21 120.6(6) . . ?
N1 C5 C6 113.9(5) . . ?
N1 C5 C4 121.7(6) . . ?
C4 C5 C6 124.4(6) . . ?
C23 C24 C25 126.9(6) . . ?
N1 C1 C2 121.9(6) . . ?
N2 C7 C8 110.8(6) . . ?
C20 C19 C18 128.0(6) . . ?
O7 C33 C34 125.3(6) . . ?
O7 C33 C32 114.4(7) . . ?
C34 C33 C32 120.1(7) . . ?
O6 C30 C29 125.8(6) . . ?
O6 C30 C31 113.9(6) . . ?
C29 C30 C31 120.3(6) . . ?
N4 C12 C11 113.7(6) . . ?
N4 C12 C13 120.7(7) . . ?
C13 C12 C11 125.5(6) . . ?
N4 C16 C15 121.9(7) . . ?
C2 C3 C4 120.7(7) . . ?
N3 C10 C9 111.4(6) . . ?
C28 C29 C30 127.0(6) . . ?
N3 C11 C12 118.6(6) . . ?
C3 C2 C1 118.9(7) . . ?
C3 C4 C5 117.7(6) . . ?
O8 C35 C34 125.3(7) . . ?
O8 C35 C36 113.6(7) . . ?
C34 C35 C36 121.0(7) . . ?
C14 C13 C12 119.4(7) . . ?
C33 C34 C35 127.2(7) . . ?
C14 C15 C16 118.5(8) . . ?
Cl5 C38 Cl6 112.8(4) . . ?
C13 C14 C15 120.2(7) . . ?
C8 C9 C10 111.3(7) . . ?
O16 Cl2 O15 113.5(7) . . ?
O14 Cl2 O15 114.2(8) . . ?
O14 Cl2 O16 114.3(8) . . ?
O14 Cl2 O13 114.2(12) . . ?
O13 Cl2 O15 98.2(6) . . ?
O13 Cl2 O16 100.5(9) . . ?
Cl8 C39 Cl7 112.6(6) . . ?
C7 C8 C9 115.8(7) . . ?
Cl4 C37 Cl3 108.9(8) . . ?

_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 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.653
####################################################################### 
# 
# 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_[7](clo4)2
_database_code_depnum_ccdc_archive 'CCDC 2301889'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_audit_creation_date             2023-10-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C89 H78 N4 O2 P4 Ru2, 2(Cl O4)'
_chemical_formula_sum            'C89 H78 Cl2 N4 O10 P4 Ru2'
_chemical_formula_weight         1760.47
_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'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3963(3)
_cell_length_b                   21.3283(5)
_cell_length_c                   27.8750(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.558(2)
_cell_angle_gamma                90
_cell_volume                     8555.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18476
_cell_measurement_temperature    273(30)
_cell_measurement_theta_max      25.9060
_cell_measurement_theta_min      1.7110
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.952
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            203800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.707
_diffrn_ambient_temperature      273.15
_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    -17.73 165.87   0.60    8.00   6.61  -9.84 -31.50    --   306
  2  ω   -100.81  15.59   0.60    8.00    --   -9.84 -59.25  20.08  194
  3  ω    -65.46  -0.06   0.60    8.00    --  -19.34  94.56 145.16  109
  4  ω   -100.81  15.59   0.60    8.00    --   -9.84 -59.25 -51.92  194
  5  φ   -150.07  65.33   0.60    8.00  81.02  -9.84  31.50    --   359
  6  ω    -60.89   0.31   0.60    8.00    --  -14.77  94.56 -34.84  102
  7  ω   -100.81  15.59   0.60    8.00    --   -9.84 -59.25  92.08  194
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ 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                11756
_reflns_number_total             15054
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         2.104
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         15054
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.048
_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)+(0.0730P)²+19.9573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 H-Ru2
 1.51 with sigma of 0.02
 HA-Ru1
 1.51 with sigma of 0.02
 Ru2-H
 1.51 with sigma of 0.02
 Ru1-HA
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(Cl1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O6) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C7(H7A,H7B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C29(H29), C28(H28), C77(H77), C55(H55), C79(H79), C53(H53), C21(H21),
 C2(H2), C43(H43), C10(H10), C74(H74), C3(H3), C71(H71), C37(H37), C4(H4),
 C25(H25), C1(H1), C73(H73), C23(H23), C85(H85), C22(H22), C15(H15), C49(H49),
 C46(H46), C89(H89), C50(H50), C56(H56), C19(H19), C80(H80), C83(H83), C75(H75),
  C38(H38), C67(H67), C12(H12), C76(H76), C45(H45), C65(H65), C47(H47),
 C51(H51), C61(H61), C14(H14), C41(H41), C13(H13), C63(H63), C20(H20), C27(H27),
  C70(H70), C64(H64), C52(H52), C81(H81), C34(H34), C59(H59), C68(H68),
 C35(H35), C33(H33), C82(H82), C31(H31), C26(H26), C57(H57), C58(H58), C86(H86),
  C69(H69), C44(H44), C39(H39), C87(H87), C88(H88), C32(H32), C62(H62), C40(H40)
;
_atom_sites_solution_hydrogens   mixed
_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 0.79310(3) 0.23751(2) 0.73000(2) 0.03823(12) Uani 1 1 d D . . . .
Ru1 Ru 0.34152(3) 0.25492(2) 0.50318(2) 0.03587(12) Uani 1 1 d D . . . .
P2 P 0.36838(9) 0.14686(6) 0.49687(4) 0.0398(3) Uani 1 1 d . . . . .
P1 P 0.27668(8) 0.35631(6) 0.49761(4) 0.0391(3) Uani 1 1 d . . . . .
P4 P 0.77757(9) 0.13002(6) 0.75177(4) 0.0406(3) Uani 1 1 d . . . . .
P3 P 0.82680(9) 0.34442(6) 0.71884(4) 0.0415(3) Uani 1 1 d . . . . .
Cl2 Cl -0.21611(10) 0.20245(7) 0.47942(6) 0.0635(4) Uani 1 1 d . . . . .
Cl1 Cl 0.38032(14) 0.21398(13) 0.21842(7) 0.0982(7) Uani 1 1 d . U . . .
N1 N 0.4237(3) 0.27218(17) 0.44252(13) 0.0393(9) Uani 1 1 d . . . . .
N2 N 0.4800(3) 0.27263(18) 0.53427(13) 0.0370(8) Uani 1 1 d . . . . .
N3 N 0.7295(3) 0.22187(19) 0.65913(13) 0.0417(9) Uani 1 1 d . . . . .
N4 N 0.9072(3) 0.21234(19) 0.68648(15) 0.0457(10) Uani 1 1 d . . . . .
O1 O 0.2291(3) 0.2353(2) 0.59037(16) 0.0743(12) Uani 1 1 d . . . . .
O2 O 0.6412(3) 0.2810(2) 0.79312(16) 0.0746(12) Uani 1 1 d . . . . .
C6 C 0.5409(3) 0.2864(2) 0.50319(17) 0.0444(11) Uani 1 1 d . . . . .
H6 H 0.602021 0.294630 0.512862 0.053 Uiso 1 1 calc R . . . .
C48 C 0.4204(4) 0.1254(2) 0.44018(17) 0.0454(11) Uani 1 1 d . . . . .
C18 C 0.1521(3) 0.3609(2) 0.51011(16) 0.0433(11) Uani 1 1 d . . . . .
C5 C 0.5134(3) 0.2890(2) 0.45290(17) 0.0424(11) Uani 1 1 d . . . . .
C29 C 0.3314(4) 0.4028(3) 0.58604(18) 0.0519(13) Uani 1 1 d . . . . .
H29 H 0.321248 0.361833 0.596142 0.062 Uiso 1 1 calc R . . . .
C72 C 0.6619(3) 0.0933(2) 0.75300(15) 0.0439(11) Uani 1 1 d . . . . .
C24 C 0.3224(3) 0.4172(2) 0.53772(18) 0.0438(11) Uani 1 1 d . . . . .
C28 C 0.3552(4) 0.4481(3) 0.6194(2) 0.0611(15) Uani 1 1 d . . . . .
H28 H 0.359521 0.437853 0.651826 0.073 Uiso 1 1 calc R . . . .
O8 O -0.1303(3) 0.1733(3) 0.4867(2) 0.1038(17) Uani 1 1 d . . . . .
C84 C 0.8362(4) 0.0784(2) 0.70956(19) 0.0503(12) Uani 1 1 d . . . . .
C66 C 0.9468(3) 0.3608(2) 0.70419(19) 0.0482(12) Uani 1 1 d . . . . .
C42 C 0.4388(4) 0.1117(2) 0.54568(17) 0.0465(12) Uani 1 1 d . . . . .
C36 C 0.2676(4) 0.0947(2) 0.50014(18) 0.0481(12) Uani 1 1 d . . . . .
C77 C 0.5806(4) 0.1291(3) 0.75060(16) 0.0489(12) Uani 1 1 d . . . . .
H77 H 0.583779 0.172321 0.746721 0.059 Uiso 1 1 calc R . . . .
C55 C 0.6575(4) 0.3797(3) 0.6797(2) 0.0566(13) Uani 1 1 d . . . . .
H55 H 0.635880 0.364228 0.708533 0.068 Uiso 1 1 calc R . . . .
C9 C 0.6297(3) 0.2287(2) 0.64546(16) 0.0431(11) Uani 1 1 d . . . . .
H9A H 0.602565 0.259804 0.666251 0.052 Uiso 1 1 calc R . . . .
H9B H 0.598798 0.189128 0.651306 0.052 Uiso 1 1 calc R . . . .
C54 C 0.7526(4) 0.3798(2) 0.67215(18) 0.0500(12) Uani 1 1 d . . . . .
C79 C 0.8143(4) 0.1500(3) 0.84930(18) 0.0550(13) Uani 1 1 d . . . . .
H79 H 0.789345 0.189582 0.843292 0.066 Uiso 1 1 calc R . . . .
C30 C 0.2822(4) 0.3903(2) 0.43778(18) 0.0495(12) Uani 1 1 d . . . . .
C60 C 0.8073(3) 0.3966(3) 0.76983(19) 0.0509(12) Uani 1 1 d . . . . .
C16 C 0.2724(4) 0.2425(2) 0.55738(19) 0.0464(12) Uani 1 1 d . . . . .
O7 O -0.2192(3) 0.2614(2) 0.5027(2) 0.0960(17) Uani 1 1 d . . . . .
C7 C 0.5081(3) 0.2650(2) 0.58498(17) 0.0449(11) Uani 1 1 d . . . . .
H7A H 0.469992 0.232545 0.598877 0.054 Uiso 1 1 calc R . . . .
H7B H 0.495735 0.303772 0.601766 0.054 Uiso 1 1 calc R . . . .
C53 C 0.5135(4) 0.1378(2) 0.4321(2) 0.0540(13) Uani 1 1 d . . . . .
H53 H 0.551995 0.151446 0.457300 0.065 Uiso 1 1 calc R . . . .
C21 C -0.0387(4) 0.3681(4) 0.5246(2) 0.0676(17) Uani 1 1 d . . . . .
H21 H -0.102268 0.370058 0.529653 0.081 Uiso 1 1 calc R . . . .
C2 C 0.4566(5) 0.2816(3) 0.35954(18) 0.0627(16) Uani 1 1 d . . . . .
H2 H 0.436499 0.277566 0.327702 0.075 Uiso 1 1 calc R . . . .
C43 C 0.5226(4) 0.0818(3) 0.5414(2) 0.0690(17) Uani 1 1 d . . . . .
H43 H 0.550078 0.079078 0.511694 0.083 Uiso 1 1 calc R . . . .
C11 C 0.8847(4) 0.1977(3) 0.64037(18) 0.0509(12) Uani 1 1 d . . . . .
C10 C 0.7873(4) 0.2035(3) 0.62715(18) 0.0516(13) Uani 1 1 d . . . . .
H10 H 0.766374 0.194249 0.596098 0.062 Uiso 1 1 calc R . . . .
C8 C 0.6098(3) 0.2478(2) 0.59348(17) 0.0466(12) Uani 1 1 d . . . . .
H8A H 0.648387 0.283421 0.585590 0.056 Uiso 1 1 calc R . . . .
H8B H 0.625784 0.213424 0.572460 0.056 Uiso 1 1 calc R . . . .
C74 C 0.5669(5) -0.0001(3) 0.75953(19) 0.0627(15) Uani 1 1 d . . . . .
H74 H 0.561978 -0.043429 0.761738 0.075 Uiso 1 1 calc R . . . .
O9 O -0.2867(4) 0.1651(3) 0.4982(3) 0.122(2) Uani 1 1 d . . . . .
C3 C 0.5459(5) 0.3010(3) 0.3702(2) 0.0627(15) Uani 1 1 d . . . . .
H3 H 0.585983 0.312012 0.345970 0.075 Uiso 1 1 calc R . . . .
C71 C 1.0092(4) 0.3832(3) 0.7390(2) 0.0639(15) Uani 1 1 d . . . . .
H71 H 0.988237 0.395064 0.768945 0.077 Uiso 1 1 calc R . . . .
C37 C 0.2819(4) 0.0311(3) 0.5057(2) 0.0638(15) Uani 1 1 d . . . . .
H37 H 0.342375 0.015783 0.506662 0.077 Uiso 1 1 calc R . . . .
C4 C 0.5743(4) 0.3036(2) 0.41729(19) 0.0539(13) Uani 1 1 d . . . . .
H4 H 0.634898 0.315370 0.425379 0.065 Uiso 1 1 calc R . . . .
C25 C 0.3421(5) 0.4780(3) 0.5236(2) 0.0668(16) Uani 1 1 d . . . . .
H25 H 0.338357 0.488866 0.491293 0.080 Uiso 1 1 calc R . . . .
C1 C 0.3965(4) 0.2681(2) 0.39612(17) 0.0491(12) Uani 1 1 d . . . . .
H1 H 0.335835 0.256013 0.388385 0.059 Uiso 1 1 calc R . . . .
C73 C 0.6537(4) 0.0284(3) 0.75770(18) 0.0547(13) Uani 1 1 d . . . . .
H73 H 0.707041 0.003817 0.759634 0.066 Uiso 1 1 calc R . . . .
C17 C 0.6974(4) 0.2628(2) 0.76778(19) 0.0495(12) Uani 1 1 d . . . . .
C23 C 0.1123(4) 0.4165(3) 0.5259(2) 0.0573(14) Uani 1 1 d . . . . .
H23 H 0.149191 0.451707 0.531379 0.069 Uiso 1 1 calc R . . . .
C85 C 0.7891(4) 0.0583(3) 0.6685(2) 0.0609(15) Uani 1 1 d . . . . .
H85 H 0.726114 0.067072 0.664688 0.073 Uiso 1 1 calc R . . . .
C78 C 0.8236(4) 0.1078(2) 0.81157(18) 0.0497(12) Uani 1 1 d . . . . .
C22 C 0.0172(4) 0.4193(4) 0.5334(2) 0.0747(19) Uani 1 1 d . . . . .
H22 H -0.008826 0.456346 0.544419 0.090 Uiso 1 1 calc R . . . .
C15 C 0.9969(3) 0.2100(3) 0.7006(2) 0.0584(14) Uani 1 1 d . . . . .
H15 H 1.013098 0.220278 0.732130 0.070 Uiso 1 1 calc R . . . .
C49 C 0.3635(4) 0.1064(3) 0.40198(19) 0.0589(14) Uani 1 1 d . . . . .
H49 H 0.301146 0.097951 0.406938 0.071 Uiso 1 1 calc R . . . .
C46 C 0.4449(5) 0.0891(3) 0.6304(2) 0.0715(18) Uani 1 1 d . . . . .
H46 H 0.417796 0.091480 0.660224 0.086 Uiso 1 1 calc R . . . .
C89 C 0.9304(4) 0.0645(3) 0.7144(2) 0.0673(16) Uani 1 1 d . . . . .
H89 H 0.964151 0.078304 0.741285 0.081 Uiso 1 1 calc R . . . .
C50 C 0.3988(5) 0.0998(3) 0.3564(2) 0.0740(18) Uani 1 1 d . . . . .
H50 H 0.359917 0.087729 0.330874 0.089 Uiso 1 1 calc R . . . .
C56 C 0.5942(5) 0.4019(3) 0.6456(3) 0.0720(18) Uani 1 1 d . . . . .
H56 H 0.531119 0.403236 0.652027 0.086 Uiso 1 1 calc R . . . .
C19 C 0.0943(4) 0.3103(3) 0.5016(2) 0.0618(15) Uani 1 1 d . . . . .
H19 H 0.119321 0.272738 0.491103 0.074 Uiso 1 1 calc R . . . .
C80 C 0.8417(5) 0.1338(3) 0.8953(2) 0.0712(18) Uani 1 1 d . . . . .
H80 H 0.834446 0.162084 0.920368 0.085 Uiso 1 1 calc R . . . .
C83 C 0.8597(5) 0.0496(3) 0.8215(2) 0.0673(16) Uani 1 1 d . . . . .
H83 H 0.865018 0.020443 0.796976 0.081 Uiso 1 1 calc R . . . .
C75 C 0.4902(4) 0.0361(3) 0.75807(19) 0.0636(16) Uani 1 1 d . . . . .
H75 H 0.432136 0.017296 0.759845 0.076 Uiso 1 1 calc R . . . .
C38 C 0.2094(6) -0.0102(3) 0.5099(3) 0.085(2) Uani 1 1 d . . . . .
H38 H 0.220236 -0.052969 0.512991 0.102 Uiso 1 1 calc R . . . .
C67 C 0.9814(4) 0.3440(3) 0.6589(2) 0.0604(15) Uani 1 1 d . . . . .
H67 H 0.940735 0.328634 0.635196 0.073 Uiso 1 1 calc R . . . .
C12 C 0.9507(4) 0.1794(3) 0.6081(2) 0.0666(16) Uani 1 1 d . . . . .
H12 H 0.933691 0.169588 0.576583 0.080 Uiso 1 1 calc R . . . .
C76 C 0.4959(4) 0.0998(3) 0.75403(19) 0.0602(15) Uani 1 1 d . . . . .
H76 H 0.441823 0.123662 0.753595 0.072 Uiso 1 1 calc R . . . .
C45 C 0.5272(5) 0.0589(3) 0.6261(2) 0.0712(17) Uani 1 1 d . . . . .
H45 H 0.556502 0.040889 0.652870 0.085 Uiso 1 1 calc R . . . .
C65 C 0.8182(4) 0.3750(3) 0.8170(2) 0.0672(16) Uani 1 1 d . . . . .
H65 H 0.835531 0.333706 0.822983 0.081 Uiso 1 1 calc R . . . .
C47 C 0.4012(4) 0.1162(3) 0.5912(2) 0.0625(15) Uani 1 1 d . . . . .
H47 H 0.345786 0.137802 0.595026 0.075 Uiso 1 1 calc R . . . .
C51 C 0.4931(6) 0.1112(3) 0.3491(2) 0.081(2) Uani 1 1 d . . . . .
H51 H 0.517368 0.106181 0.318817 0.097 Uiso 1 1 calc R . . . .
C61 C 0.7843(5) 0.4585(3) 0.7621(2) 0.0747(18) Uani 1 1 d . . . . .
H61 H 0.779182 0.473937 0.730893 0.090 Uiso 1 1 calc R . . . .
C14 C 1.0658(4) 0.1928(3) 0.6699(3) 0.0710(18) Uani 1 1 d . . . . .
H14 H 1.127612 0.192444 0.680425 0.085 Uiso 1 1 calc R . . . .
C41 C 0.1775(4) 0.1165(3) 0.4975(3) 0.078(2) Uani 1 1 d . . . . .
H41 H 0.165958 0.158805 0.491878 0.094 Uiso 1 1 calc R . . . .
C13 C 1.0423(4) 0.1761(3) 0.6237(3) 0.079(2) Uani 1 1 d . . . . .
H13 H 1.087828 0.162738 0.602991 0.095 Uiso 1 1 calc R . . . .
C63 C 0.7778(5) 0.4767(4) 0.8471(3) 0.087(2) Uani 1 1 d . . . . .
H63 H 0.767075 0.503316 0.872765 0.105 Uiso 1 1 calc R . . . .
C20 C 0.0008(4) 0.3146(3) 0.5085(2) 0.0719(17) Uani 1 1 d . . . . .
H20 H -0.036681 0.279908 0.501945 0.086 Uiso 1 1 calc R . . . .
C27 C 0.3723(4) 0.5081(3) 0.6050(3) 0.0755(19) Uani 1 1 d . . . . .
H27 H 0.387387 0.538820 0.627601 0.091 Uiso 1 1 calc R . . . .
C70 C 1.1030(4) 0.3880(4) 0.7290(3) 0.089(2) Uani 1 1 d . . . . .
H70 H 1.144855 0.402854 0.752340 0.106 Uiso 1 1 calc R . . . .
C64 C 0.8026(5) 0.4164(4) 0.8553(2) 0.088(2) Uani 1 1 d . . . . .
H64 H 0.809576 0.402086 0.886678 0.105 Uiso 1 1 calc R . . . .
C52 C 0.5495(5) 0.1300(3) 0.3869(2) 0.0697(17) Uani 1 1 d . . . . .
H52 H 0.612172 0.137456 0.382141 0.084 Uiso 1 1 calc R . . . .
C81 C 0.8797(6) 0.0760(3) 0.9042(2) 0.088(2) Uani 1 1 d . . . . .
H81 H 0.899681 0.065354 0.935112 0.106 Uiso 1 1 calc R . . . .
C34 C 0.3737(5) 0.4287(3) 0.3730(3) 0.0775(19) Uani 1 1 d . . . . .
H34 H 0.430830 0.441267 0.361489 0.093 Uiso 1 1 calc R . . . .
C59 C 0.7833(5) 0.4031(3) 0.6283(2) 0.0736(18) Uani 1 1 d . . . . .
H59 H 0.846606 0.405402 0.622652 0.088 Uiso 1 1 calc R . . . .
C68 C 1.0742(5) 0.3500(3) 0.6494(3) 0.078(2) Uani 1 1 d . . . . .
H68 H 1.095657 0.340013 0.619155 0.093 Uiso 1 1 calc R . . . .
C35 C 0.3668(4) 0.4089(2) 0.4196(2) 0.0585(14) Uani 1 1 d . . . . .
H35 H 0.419837 0.407943 0.439429 0.070 Uiso 1 1 calc R . . . .
C33 C 0.2958(7) 0.4298(4) 0.3435(3) 0.091(2) Uani 1 1 d . . . . .
H33 H 0.300697 0.442246 0.311640 0.110 Uiso 1 1 calc R . . . .
C82 C 0.8882(6) 0.0339(3) 0.8679(2) 0.087(2) Uani 1 1 d . . . . .
H82 H 0.913295 -0.005490 0.874149 0.104 Uiso 1 1 calc R . . . .
C31 C 0.2042(5) 0.3933(3) 0.4078(2) 0.0735(18) Uani 1 1 d . . . . .
H31 H 0.146633 0.382047 0.419366 0.088 Uiso 1 1 calc R . . . .
C26 C 0.3674(5) 0.5228(3) 0.5579(3) 0.087(2) Uani 1 1 d . . . . .
H26 H 0.381089 0.563353 0.548170 0.105 Uiso 1 1 calc R . . . .
O10 O -0.2335(6) 0.2101(3) 0.4302(2) 0.140(3) Uani 1 1 d . . . . .
C57 C 0.6257(6) 0.4221(3) 0.6022(3) 0.083(2) Uani 1 1 d . . . . .
H57 H 0.583301 0.435461 0.578570 0.099 Uiso 1 1 calc R . . . .
C58 C 0.7192(6) 0.4227(4) 0.5932(3) 0.093(2) Uani 1 1 d . . . . .
H58 H 0.739637 0.436315 0.563606 0.112 Uiso 1 1 calc R . . . .
C86 C 0.8334(6) 0.0254(4) 0.6331(3) 0.089(2) Uani 1 1 d . . . . .
H86 H 0.801132 0.013156 0.605340 0.107 Uiso 1 1 calc R . . . .
C69 C 1.1341(5) 0.3706(4) 0.6842(3) 0.090(2) Uani 1 1 d . . . . .
H69 H 1.197208 0.373020 0.678084 0.108 Uiso 1 1 calc R . . . .
C44 C 0.5667(5) 0.0552(4) 0.5822(3) 0.088(2) Uani 1 1 d . . . . .
H44 H 0.623432 0.034931 0.579304 0.105 Uiso 1 1 calc R . . . .
C39 C 0.1225(6) 0.0126(4) 0.5095(4) 0.118(3) Uani 1 1 d . . . . .
H39 H 0.073184 -0.014879 0.513620 0.141 Uiso 1 1 calc R . . . .
C87 C 0.9261(6) 0.0110(4) 0.6396(3) 0.104(3) Uani 1 1 d . . . . .
H87 H 0.956006 -0.012176 0.616409 0.125 Uiso 1 1 calc R . . . .
C88 C 0.9743(5) 0.0301(4) 0.6794(3) 0.090(2) Uani 1 1 d . . . . .
H88 H 1.037001 0.020147 0.683205 0.108 Uiso 1 1 calc R . . . .
C32 C 0.2111(6) 0.4129(4) 0.3603(3) 0.099(3) Uani 1 1 d . . . . .
H32 H 0.158413 0.414526 0.340257 0.118 Uiso 1 1 calc R . . . .
C62 C 0.7683(5) 0.4985(4) 0.8013(3) 0.094(2) Uani 1 1 d . . . . .
H62 H 0.751220 0.539949 0.795805 0.112 Uiso 1 1 calc R . . . .
C40 C 0.1040(5) 0.0753(4) 0.5031(4) 0.112(3) Uani 1 1 d . . . . .
H40 H 0.043130 0.089957 0.502496 0.134 Uiso 1 1 calc R . . . .
H H 0.865(4) 0.245(4) 0.770(2) 0.134 Uiso 1 1 d DR . . . .
HA H 0.253(3) 0.251(4) 0.474(3) 0.134 Uiso 1 1 d DR . . . .
O5 O 0.3575(7) 0.2039(5) 0.1731(4) 0.195(4) Uani 1 1 d . U . . .
O4 O 0.3455(8) 0.1616(6) 0.2446(4) 0.242(5) Uani 1 1 d . U . . .
O3 O 0.4661(10) 0.2373(6) 0.2303(5) 0.240(5) Uani 1 1 d . U . . .
O6 O 0.3300(13) 0.2551(8) 0.2430(6) 0.315(8) Uani 1 1 d . U . . .


_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 P4 2.3837(13) . ?
Ru2 P3 2.3536(13) . ?
Ru2 N3 2.180(4) . ?
Ru2 N4 2.137(4) . ?
Ru2 C17 1.837(6) . ?
Ru2 H 1.501(15) . ?
Ru1 P2 2.3443(13) . ?
Ru1 P1 2.3588(13) . ?
Ru1 N1 2.122(4) . ?
Ru1 N2 2.185(4) . ?
Ru1 C16 1.851(5) . ?
Ru1 HA 1.501(15) . ?
P2 C48 1.825(5) . ?
P2 C42 1.835(5) . ?
P2 C36 1.833(5) . ?
P1 C18 1.840(5) . ?
P1 C24 1.825(5) . ?
P1 C30 1.823(5) . ?
P4 C72 1.842(5) . ?
P4 C84 1.833(5) . ?
P4 C78 1.839(5) . ?
P3 C66 1.820(5) . ?
P3 C54 1.824(5) . ?
P3 C60 1.833(5) . ?
Cl2 O8 1.392(5) . ?
Cl2 O7 1.417(5) . ?
Cl2 O9 1.404(5) . ?
Cl2 O10 1.397(6) . ?
Cl1 O5 1.315(10) . ?
Cl1 O4 1.433(13) . ?
Cl1 O3 1.364(13) . ?
Cl1 O6 1.339(17) . ?
N1 C5 1.363(6) . ?
N1 C1 1.344(6) . ?
N2 C6 1.284(6) . ?
N2 C7 1.469(6) . ?
N3 C9 1.483(6) . ?
N3 C10 1.296(6) . ?
N4 C11 1.354(7) . ?
N4 C15 1.340(6) . ?
O1 C16 1.135(6) . ?
O2 C17 1.156(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.447(7) . ?
C48 C53 1.390(7) . ?
C48 C49 1.386(7) . ?
C18 C23 1.393(7) . ?
C18 C19 1.378(7) . ?
C5 C4 1.378(7) . ?
C29 H29 0.9300 . ?
C29 C24 1.385(7) . ?
C29 C28 1.379(7) . ?
C72 C77 1.396(7) . ?
C72 C73 1.396(7) . ?
C24 C25 1.386(7) . ?
C28 H28 0.9300 . ?
C28 C27 1.365(9) . ?
C84 C85 1.382(8) . ?
C84 C89 1.391(8) . ?
C66 C71 1.389(8) . ?
C66 C67 1.416(8) . ?
C42 C43 1.372(8) . ?
C42 C47 1.397(7) . ?
C36 C37 1.379(8) . ?
C36 C41 1.379(8) . ?
C77 H77 0.9300 . ?
C77 C76 1.376(7) . ?
C55 H55 0.9300 . ?
C55 C54 1.391(7) . ?
C55 C56 1.383(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.525(6) . ?
C54 C59 1.402(8) . ?
C79 H79 0.9300 . ?
C79 C78 1.394(7) . ?
C79 C80 1.376(7) . ?
C30 C35 1.390(7) . ?
C30 C31 1.383(8) . ?
C60 C65 1.397(8) . ?
C60 C61 1.377(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(7) . ?
C53 H53 0.9300 . ?
C53 C52 1.385(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(9) . ?
C21 C20 1.357(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(9) . ?
C2 C1 1.385(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.407(8) . ?
C11 C10 1.446(7) . ?
C11 C12 1.381(7) . ?
C10 H10 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C74 H74 0.9300 . ?
C74 C73 1.391(8) . ?
C74 C75 1.347(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.365(8) . ?
C71 H71 0.9300 . ?
C71 C70 1.389(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(8) . ?
C4 H4 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.392(9) . ?
C1 H1 0.9300 . ?
C73 H73 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.391(8) . ?
C85 H85 0.9300 . ?
C85 C86 1.381(8) . ?
C78 C83 1.370(8) . ?
C22 H22 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.377(8) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.356(9) . ?
C46 C47 1.373(8) . ?
C89 H89 0.9300 . ?
C89 C88 1.387(9) . ?
C50 H50 0.9300 . ?
C50 C51 1.400(10) . ?
C56 H56 0.9300 . ?
C56 C57 1.373(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.368(8) . ?
C80 H80 0.9300 . ?
C80 C81 1.369(9) . ?
C83 H83 0.9300 . ?
C83 C82 1.386(8) . ?
C75 H75 0.9300 . ?
C75 C76 1.366(9) . ?
C38 H38 0.9300 . ?
C38 C39 1.342(11) . ?
C67 H67 0.9300 . ?
C67 C68 1.374(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(9) . ?
C76 H76 0.9300 . ?
C45 H45 0.9300 . ?
C45 C44 1.365(9) . ?
C65 H65 0.9300 . ?
C65 C64 1.408(9) . ?
C47 H47 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.371(9) . ?
C61 H61 0.9300 . ?
C61 C62 1.410(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.368(9) . ?
C41 H41 0.9300 . ?
C41 C40 1.387(9) . ?
C13 H13 0.9300 . ?
C63 H63 0.9300 . ?
C63 C64 1.352(11) . ?
C63 C62 1.362(11) . ?
C20 H20 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.350(10) . ?
C70 H70 0.9300 . ?
C70 C69 1.389(11) . ?
C64 H64 0.9300 . ?
C52 H52 0.9300 . ?
C81 H81 0.9300 . ?
C81 C82 1.360(10) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(8) . ?
C34 C33 1.374(10) . ?
C59 H59 0.9300 . ?
C59 C58 1.390(9) . ?
C68 H68 0.9300 . ?
C68 C69 1.356(11) . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.367(11) . ?
C82 H82 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.393(9) . ?
C26 H26 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.377(10) . ?
C58 H58 0.9300 . ?
C86 H86 0.9300 . ?
C86 C87 1.376(11) . ?
C69 H69 0.9300 . ?
C44 H44 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.374(12) . ?
C87 H87 0.9300 . ?
C87 C88 1.354(11) . ?
C88 H88 0.9300 . ?
C32 H32 0.9300 . ?
C62 H62 0.9300 . ?
C40 H40 0.9300 . ?

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
P4 Ru2 H 89(3) . . ?
P3 Ru2 P4 170.59(5) . . ?
P3 Ru2 H 81(3) . . ?
N3 Ru2 P4 92.49(11) . . ?
N3 Ru2 P3 96.40(11) . . ?
N3 Ru2 H 161(3) . . ?
N4 Ru2 P4 88.96(11) . . ?
N4 Ru2 P3 90.22(12) . . ?
N4 Ru2 N3 75.99(15) . . ?
N4 Ru2 H 85(3) . . ?
C17 Ru2 P4 93.40(16) . . ?
C17 Ru2 P3 87.25(16) . . ?
C17 Ru2 N3 105.1(2) . . ?
C17 Ru2 N4 177.3(2) . . ?
C17 Ru2 H 93(3) . . ?
P2 Ru1 P1 164.19(5) . . ?
P2 Ru1 HA 92(3) . . ?
P1 Ru1 HA 72(3) . . ?
N1 Ru1 P2 90.81(11) . . ?
N1 Ru1 P1 90.96(11) . . ?
N1 Ru1 N2 76.32(14) . . ?
N1 Ru1 HA 93(3) . . ?
N2 Ru1 P2 92.82(10) . . ?
N2 Ru1 P1 102.87(10) . . ?
N2 Ru1 HA 168(3) . . ?
C16 Ru1 P2 90.78(16) . . ?
C16 Ru1 P1 87.97(16) . . ?
C16 Ru1 N1 177.67(19) . . ?
C16 Ru1 N2 101.90(18) . . ?
C16 Ru1 HA 88(3) . . ?
C48 P2 Ru1 112.54(16) . . ?
C48 P2 C42 108.0(2) . . ?
C48 P2 C36 103.6(2) . . ?
C42 P2 Ru1 115.80(16) . . ?
C36 P2 Ru1 117.45(18) . . ?
C36 P2 C42 97.9(2) . . ?
C18 P1 Ru1 115.02(17) . . ?
C24 P1 Ru1 118.50(16) . . ?
C24 P1 C18 100.5(2) . . ?
C30 P1 Ru1 113.46(17) . . ?
C30 P1 C18 102.7(2) . . ?
C30 P1 C24 104.7(2) . . ?
C72 P4 Ru2 120.31(17) . . ?
C84 P4 Ru2 111.45(17) . . ?
C84 P4 C72 100.9(2) . . ?
C84 P4 C78 105.4(2) . . ?
C78 P4 Ru2 116.42(17) . . ?
C78 P4 C72 100.2(2) . . ?
C66 P3 Ru2 114.60(17) . . ?
C66 P3 C54 107.5(2) . . ?
C66 P3 C60 102.9(2) . . ?
C54 P3 Ru2 112.10(18) . . ?
C54 P3 C60 101.7(2) . . ?
C60 P3 Ru2 116.71(18) . . ?
O8 Cl2 O7 111.6(3) . . ?
O8 Cl2 O9 109.9(4) . . ?
O8 Cl2 O10 109.2(4) . . ?
O9 Cl2 O7 107.6(3) . . ?
O10 Cl2 O7 109.8(4) . . ?
O10 Cl2 O9 108.7(5) . . ?
O5 Cl1 O4 106.3(7) . . ?
O5 Cl1 O3 119.6(7) . . ?
O5 Cl1 O6 118.3(9) . . ?
O3 Cl1 O4 119.2(8) . . ?
O6 Cl1 O4 92.8(8) . . ?
O6 Cl1 O3 97.8(9) . . ?
C5 N1 Ru1 115.0(3) . . ?
C1 N1 Ru1 126.9(4) . . ?
C1 N1 C5 118.1(4) . . ?
C6 N2 Ru1 113.9(3) . . ?
C6 N2 C7 120.0(4) . . ?
C7 N2 Ru1 126.0(3) . . ?
C9 N3 Ru2 126.7(3) . . ?
C10 N3 Ru2 114.0(3) . . ?
C10 N3 C9 119.2(4) . . ?
C11 N4 Ru2 115.4(3) . . ?
C15 N4 Ru2 126.3(4) . . ?
C15 N4 C11 118.3(5) . . ?
N2 C6 H6 120.4 . . ?
N2 C6 C5 119.2(4) . . ?
C5 C6 H6 120.4 . . ?
C53 C48 P2 120.9(4) . . ?
C49 C48 P2 119.4(4) . . ?
C49 C48 C53 118.9(5) . . ?
C23 C18 P1 121.1(4) . . ?
C19 C18 P1 120.8(4) . . ?
C19 C18 C23 118.0(5) . . ?
N1 C5 C6 115.4(4) . . ?
N1 C5 C4 121.6(5) . . ?
C4 C5 C6 122.9(5) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C24 121.0(5) . . ?
C77 C72 P4 121.6(4) . . ?
C73 C72 P4 120.1(4) . . ?
C73 C72 C77 118.3(5) . . ?
C29 C24 P1 117.4(4) . . ?
C29 C24 C25 118.0(5) . . ?
C25 C24 P1 124.4(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.2(6) . . ?
C27 C28 H28 119.9 . . ?
C85 C84 P4 119.6(4) . . ?
C85 C84 C89 117.9(5) . . ?
C89 C84 P4 122.1(5) . . ?
C71 C66 P3 120.6(4) . . ?
C71 C66 C67 118.3(5) . . ?
C67 C66 P3 120.7(4) . . ?
C43 C42 P2 126.5(4) . . ?
C43 C42 C47 118.3(5) . . ?
C47 C42 P2 115.2(4) . . ?
C37 C36 P2 119.1(4) . . ?
C41 C36 P2 122.5(4) . . ?
C41 C36 C37 118.4(5) . . ?
C72 C77 H77 120.3 . . ?
C76 C77 C72 119.4(5) . . ?
C76 C77 H77 120.3 . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.0 . . ?
C56 C55 C54 121.9(6) . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
N3 C9 C8 115.2(4) . . ?
H9A C9 H9B 107.5 . . ?
C8 C9 H9A 108.5 . . ?
C8 C9 H9B 108.5 . . ?
C55 C54 P3 116.8(4) . . ?
C55 C54 C59 117.9(5) . . ?
C59 C54 P3 125.2(4) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C80 C79 C78 120.6(5) . . ?
C35 C30 P1 120.5(4) . . ?
C31 C30 P1 121.1(4) . . ?
C31 C30 C35 118.1(5) . . ?
C65 C60 P3 120.9(4) . . ?
C61 C60 P3 120.1(5) . . ?
C61 C60 C65 119.0(5) . . ?
O1 C16 Ru1 179.2(5) . . ?
N2 C7 H7A 108.6 . . ?
N2 C7 H7B 108.6 . . ?
N2 C7 C8 114.6(4) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C48 C53 H53 119.6 . . ?
C52 C53 C48 120.7(6) . . ?
C52 C53 H53 119.6 . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.6(6) . . ?
C3 C2 H2 119.9 . . ?
C3 C2 C1 120.2(5) . . ?
C1 C2 H2 119.9 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.7(6) . . ?
C44 C43 H43 120.1 . . ?
N4 C11 C10 115.3(4) . . ?
N4 C11 C12 122.1(5) . . ?
C12 C11 C10 122.5(5) . . ?
N3 C10 C11 119.2(5) . . ?
N3 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 C9 111.6(4) . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
C75 C74 C73 119.1(6) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C66 C71 H71 120.1 . . ?
C66 C71 C70 119.9(7) . . ?
C70 C71 H71 120.1 . . ?
C36 C37 H37 119.0 . . ?
C38 C37 C36 121.9(6) . . ?
C38 C37 H37 119.0 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.9(6) . . ?
C26 C25 H25 120.1 . . ?
N1 C1 C2 121.5(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C72 C73 H73 119.5 . . ?
C74 C73 C72 120.9(5) . . ?
C74 C73 H73 119.5 . . ?
O2 C17 Ru2 175.7(5) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 119.9(6) . . ?
C22 C23 H23 120.0 . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.6(6) . . ?
C86 C85 H85 119.2 . . ?
C79 C78 P4 118.5(4) . . ?
C83 C78 P4 122.9(4) . . ?
C83 C78 C79 118.4(5) . . ?
C21 C22 C23 120.8(6) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
N4 C15 H15 118.9 . . ?
N4 C15 C14 122.1(6) . . ?
C14 C15 H15 118.9 . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(6) . . ?
C50 C49 H49 119.7 . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.8(6) . . ?
C47 C46 H46 119.6 . . ?
C84 C89 H89 119.8 . . ?
C88 C89 C84 120.5(7) . . ?
C88 C89 H89 119.8 . . ?
C49 C50 H50 120.2 . . ?
C49 C50 C51 119.7(6) . . ?
C51 C50 H50 120.2 . . ?
C55 C56 H56 120.5 . . ?
C57 C56 C55 119.1(6) . . ?
C57 C56 H56 120.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(6) . . ?
C81 C80 H80 120.1 . . ?
C78 C83 H83 119.7 . . ?
C78 C83 C82 120.6(6) . . ?
C82 C83 H83 119.7 . . ?
C74 C75 H75 119.3 . . ?
C74 C75 C76 121.4(6) . . ?
C76 C75 H75 119.3 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(7) . . ?
C39 C38 H38 120.7 . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.0(6) . . ?
C68 C67 H67 119.5 . . ?
C11 C12 H12 120.7 . . ?
C13 C12 C11 118.5(6) . . ?
C13 C12 H12 120.7 . . ?
C77 C76 H76 119.6 . . ?
C75 C76 C77 120.8(6) . . ?
C75 C76 H76 119.6 . . ?
C46 C45 H45 120.3 . . ?
C46 C45 C44 119.5(6) . . ?
C44 C45 H45 120.3 . . ?
C60 C65 H65 120.3 . . ?
C60 C65 C64 119.4(7) . . ?
C64 C65 H65 120.3 . . ?
C42 C47 H47 119.6 . . ?
C46 C47 C42 120.9(6) . . ?
C46 C47 H47 119.6 . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.7(6) . . ?
C52 C51 H51 120.1 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(7) . . ?
C62 C61 H61 120.0 . . ?
C15 C14 H14 120.3 . . ?
C13 C14 C15 119.3(6) . . ?
C13 C14 H14 120.3 . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.0(6) . . ?
C40 C41 H41 120.0 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(6) . . ?
C14 C13 H13 120.3 . . ?
C64 C63 H63 119.9 . . ?
C64 C63 C62 120.1(7) . . ?
C62 C63 H63 119.9 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 120.0(7) . . ?
C69 C70 H70 120.0 . . ?
C65 C64 H64 119.5 . . ?
C63 C64 C65 121.0(7) . . ?
C63 C64 H64 119.5 . . ?
C53 C52 H52 119.8 . . ?
C51 C52 C53 120.3(6) . . ?
C51 C52 H52 119.8 . . ?
C80 C81 H81 119.9 . . ?
C82 C81 C80 120.3(6) . . ?
C82 C81 H81 119.9 . . ?
C35 C34 H34 120.2 . . ?
C35 C34 C33 119.6(7) . . ?
C33 C34 H34 120.2 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.1(7) . . ?
C58 C59 H59 120.0 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.7(7) . . ?
C69 C68 H68 120.2 . . ?
C30 C35 H35 119.3 . . ?
C34 C35 C30 121.3(6) . . ?
C34 C35 H35 119.3 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.7(6) . . ?
C32 C33 H33 119.6 . . ?
C83 C82 H82 119.9 . . ?
C81 C82 C83 120.3(6) . . ?
C81 C82 H82 119.9 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(6) . . ?
C32 C31 H31 119.6 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.8(6) . . ?
C58 C57 H57 119.6 . . ?
C59 C58 H58 119.9 . . ?
C57 C58 C59 120.2(7) . . ?
C57 C58 H58 119.9 . . ?
C85 C86 H86 120.5 . . ?
C87 C86 C85 118.9(7) . . ?
C87 C86 H86 120.5 . . ?
C70 C69 H69 119.5 . . ?
C68 C69 C70 121.1(6) . . ?
C68 C69 H69 119.5 . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(7) . . ?
C40 C39 H39 119.0 . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 121.0(7) . . ?
C88 C87 H87 119.5 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.1(7) . . ?
C87 C88 H88 120.0 . . ?
C33 C32 C31 119.5(7) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(7) . . ?
C63 C62 H62 119.8 . . ?
C41 C40 H40 120.5 . . ?
C39 C40 C41 119.0(7) . . ?
C39 C40 H40 120.5 . . ?

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
Ru2 P4 C72 C77 -12.6(4) . . . . ?
Ru2 P4 C72 C73 169.1(3) . . . . ?
Ru2 P4 C84 C85 -86.8(5) . . . . ?
Ru2 P4 C84 C89 85.5(5) . . . . ?
Ru2 P4 C78 C79 36.8(5) . . . . ?
Ru2 P4 C78 C83 -148.8(5) . . . . ?
Ru2 P3 C66 C71 -101.9(4) . . . . ?
Ru2 P3 C66 C67 70.5(4) . . . . ?
Ru2 P3 C54 C55 61.2(5) . . . . ?
Ru2 P3 C54 C59 -114.4(5) . . . . ?
Ru2 P3 C60 C65 31.1(5) . . . . ?
Ru2 P3 C60 C61 -150.8(4) . . . . ?
Ru2 N3 C9 C8 150.1(3) . . . . ?
Ru2 N3 C10 C11 -2.2(6) . . . . ?
Ru2 N4 C11 C10 2.2(6) . . . . ?
Ru2 N4 C11 C12 -178.8(4) . . . . ?
Ru2 N4 C15 C14 179.6(4) . . . . ?
Ru1 P2 C48 C53 74.7(4) . . . . ?
Ru1 P2 C48 C49 -94.5(4) . . . . ?
Ru1 P2 C42 C43 -119.1(5) . . . . ?
Ru1 P2 C42 C47 61.4(5) . . . . ?
Ru1 P2 C36 C37 -167.8(4) . . . . ?
Ru1 P2 C36 C41 11.9(6) . . . . ?
Ru1 P1 C18 C23 155.6(4) . . . . ?
Ru1 P1 C18 C19 -28.0(5) . . . . ?
Ru1 P1 C24 C29 -48.8(4) . . . . ?
Ru1 P1 C24 C25 136.1(4) . . . . ?
Ru1 P1 C30 C35 -70.4(5) . . . . ?
Ru1 P1 C30 C31 103.9(5) . . . . ?
Ru1 N1 C5 C6 5.8(5) . . . . ?
Ru1 N1 C5 C4 -177.9(4) . . . . ?
Ru1 N1 C1 C2 179.0(4) . . . . ?
Ru1 N2 C6 C5 0.2(6) . . . . ?
Ru1 N2 C7 C8 150.3(3) . . . . ?
P2 C48 C53 C52 -170.6(4) . . . . ?
P2 C48 C49 C50 169.4(5) . . . . ?
P2 C42 C43 C44 -177.8(5) . . . . ?
P2 C42 C47 C46 176.9(5) . . . . ?
P2 C36 C37 C38 177.9(5) . . . . ?
P2 C36 C41 C40 -176.1(6) . . . . ?
P1 C18 C23 C22 177.6(4) . . . . ?
P1 C18 C19 C20 -176.6(5) . . . . ?
P1 C24 C25 C26 173.2(5) . . . . ?
P1 C30 C35 C34 173.4(5) . . . . ?
P1 C30 C31 C32 -172.9(6) . . . . ?
P4 C72 C77 C76 -176.8(4) . . . . ?
P4 C72 C73 C74 178.9(4) . . . . ?
P4 C84 C85 C86 172.5(5) . . . . ?
P4 C84 C89 C88 -174.0(5) . . . . ?
P4 C78 C83 C82 -176.0(5) . . . . ?
P3 C66 C71 C70 171.8(5) . . . . ?
P3 C66 C67 C68 -172.9(4) . . . . ?
P3 C54 C59 C58 172.9(6) . . . . ?
P3 C60 C65 C64 -180.0(5) . . . . ?
P3 C60 C61 C62 179.3(5) . . . . ?
N1 C5 C4 C3 -0.7(8) . . . . ?
N2 C6 C5 N1 -4.1(7) . . . . ?
N2 C6 C5 C4 179.7(5) . . . . ?
N2 C7 C8 C9 -169.3(4) . . . . ?
N3 C9 C8 C7 -169.8(4) . . . . ?
N4 C11 C10 N3 0.1(7) . . . . ?
N4 C11 C12 C13 0.0(9) . . . . ?
N4 C15 C14 C13 -1.5(9) . . . . ?
C6 N2 C7 C8 -24.0(6) . . . . ?
C6 C5 C4 C3 175.3(5) . . . . ?
C48 P2 C42 C43 8.1(6) . . . . ?
C48 P2 C42 C47 -171.4(4) . . . . ?
C48 P2 C36 C37 67.4(5) . . . . ?
C48 P2 C36 C41 -112.9(5) . . . . ?
C48 C53 C52 C51 1.5(9) . . . . ?
C48 C49 C50 C51 1.3(10) . . . . ?
C18 P1 C24 C29 77.4(4) . . . . ?
C18 P1 C24 C25 -97.7(5) . . . . ?
C18 P1 C30 C35 164.9(4) . . . . ?
C18 P1 C30 C31 -20.8(6) . . . . ?
C18 C23 C22 C21 -1.1(9) . . . . ?
C18 C19 C20 C21 -1.2(10) . . . . ?
C5 N1 C1 C2 -1.1(7) . . . . ?
C29 C24 C25 C26 -1.8(9) . . . . ?
C29 C28 C27 C26 -1.0(10) . . . . ?
C72 P4 C84 C85 42.1(5) . . . . ?
C72 P4 C84 C89 -145.6(5) . . . . ?
C72 P4 C78 C79 -94.7(5) . . . . ?
C72 P4 C78 C83 79.8(5) . . . . ?
C72 C77 C76 C75 -2.3(8) . . . . ?
C24 P1 C18 C23 27.1(5) . . . . ?
C24 P1 C18 C19 -156.5(4) . . . . ?
C24 P1 C30 C35 60.3(5) . . . . ?
C24 P1 C30 C31 -125.4(5) . . . . ?
C24 C29 C28 C27 -1.5(9) . . . . ?
C24 C25 C26 C27 -0.6(11) . . . . ?
C28 C29 C24 P1 -172.5(4) . . . . ?
C28 C29 C24 C25 2.9(8) . . . . ?
C28 C27 C26 C25 2.1(11) . . . . ?
C84 P4 C72 C77 -135.6(4) . . . . ?
C84 P4 C72 C73 46.1(4) . . . . ?
C84 P4 C78 C79 160.9(4) . . . . ?
C84 P4 C78 C83 -24.7(6) . . . . ?
C84 C85 C86 C87 1.8(11) . . . . ?
C84 C89 C88 C87 1.4(11) . . . . ?
C66 P3 C54 C55 -172.0(4) . . . . ?
C66 P3 C54 C59 12.5(6) . . . . ?
C66 P3 C60 C65 -95.3(5) . . . . ?
C66 P3 C60 C61 82.8(5) . . . . ?
C66 C71 C70 C69 0.2(10) . . . . ?
C66 C67 C68 C69 2.0(9) . . . . ?
C42 P2 C48 C53 -54.3(5) . . . . ?
C42 P2 C48 C49 136.5(4) . . . . ?
C42 P2 C36 C37 -43.3(5) . . . . ?
C42 P2 C36 C41 136.4(5) . . . . ?
C42 C43 C44 C45 -0.1(11) . . . . ?
C36 P2 C48 C53 -157.4(4) . . . . ?
C36 P2 C48 C49 33.4(5) . . . . ?
C36 P2 C42 C43 115.2(5) . . . . ?
C36 P2 C42 C47 -64.3(5) . . . . ?
C36 C37 C38 C39 -1.3(11) . . . . ?
C36 C41 C40 C39 -2.4(14) . . . . ?
C77 C72 C73 C74 0.6(7) . . . . ?
C55 C54 C59 C58 -2.7(10) . . . . ?
C55 C56 C57 C58 -2.7(11) . . . . ?
C9 N3 C10 C11 179.2(5) . . . . ?
C54 P3 C66 C71 132.8(4) . . . . ?
C54 P3 C66 C67 -54.9(5) . . . . ?
C54 P3 C60 C65 153.4(5) . . . . ?
C54 P3 C60 C61 -28.4(5) . . . . ?
C54 C55 C56 C57 3.0(9) . . . . ?
C54 C59 C58 C57 3.0(12) . . . . ?
C79 C78 C83 C82 -1.5(10) . . . . ?
C79 C80 C81 C82 -1.7(12) . . . . ?
C30 P1 C18 C23 -80.7(4) . . . . ?
C30 P1 C18 C19 95.7(5) . . . . ?
C30 P1 C24 C29 -176.4(4) . . . . ?
C30 P1 C24 C25 8.5(5) . . . . ?
C30 C31 C32 C33 -0.5(12) . . . . ?
C60 P3 C66 C71 25.9(5) . . . . ?
C60 P3 C66 C67 -161.8(4) . . . . ?
C60 P3 C54 C55 -64.2(5) . . . . ?
C60 P3 C54 C59 120.2(5) . . . . ?
C60 C65 C64 C63 -0.3(11) . . . . ?
C60 C61 C62 C63 1.6(11) . . . . ?
C7 N2 C6 C5 175.2(4) . . . . ?
C53 C48 C49 C50 0.0(8) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C43 C42 C47 C46 -2.7(9) . . . . ?
C11 N4 C15 C14 -0.5(8) . . . . ?
C11 C12 C13 C14 -2.0(10) . . . . ?
C10 N3 C9 C8 -31.5(7) . . . . ?
C10 C11 C12 C13 178.9(6) . . . . ?
C74 C75 C76 C77 1.0(9) . . . . ?
C3 C2 C1 N1 -1.5(8) . . . . ?
C71 C66 C67 C68 -0.4(8) . . . . ?
C71 C70 C69 C68 1.4(11) . . . . ?
C37 C36 C41 C40 3.6(10) . . . . ?
C37 C38 C39 C40 2.6(15) . . . . ?
C1 N1 C5 C6 -174.1(4) . . . . ?
C1 N1 C5 C4 2.2(7) . . . . ?
C1 C2 C3 C4 3.0(9) . . . . ?
C73 C72 C77 C76 1.5(7) . . . . ?
C73 C74 C75 C76 1.1(8) . . . . ?
C23 C18 C19 C20 0.0(9) . . . . ?
C85 C84 C89 C88 -1.5(9) . . . . ?
C85 C86 C87 C88 -1.8(13) . . . . ?
C78 P4 C72 C77 116.4(4) . . . . ?
C78 P4 C72 C73 -61.9(4) . . . . ?
C78 P4 C84 C85 146.0(4) . . . . ?
C78 P4 C84 C89 -41.7(5) . . . . ?
C78 C79 C80 C81 0.9(10) . . . . ?
C78 C83 C82 C81 0.8(12) . . . . ?
C22 C21 C20 C19 1.1(10) . . . . ?
C15 N4 C11 C10 -177.7(5) . . . . ?
C15 N4 C11 C12 1.2(8) . . . . ?
C15 C14 C13 C12 2.7(10) . . . . ?
C49 C48 C53 C52 -1.3(8) . . . . ?
C49 C50 C51 C52 -1.1(10) . . . . ?
C46 C45 C44 C43 -0.6(12) . . . . ?
C89 C84 C85 C86 -0.1(9) . . . . ?
C50 C51 C52 C53 -0.3(10) . . . . ?
C56 C55 C54 P3 -176.2(5) . . . . ?
C56 C55 C54 C59 -0.3(9) . . . . ?
C56 C57 C58 C59 -0.3(12) . . . . ?
C19 C18 C23 C22 1.1(8) . . . . ?
C80 C79 C78 P4 175.4(5) . . . . ?
C80 C79 C78 C83 0.7(9) . . . . ?
C80 C81 C82 C83 0.8(13) . . . . ?
C75 C74 C73 C72 -1.9(8) . . . . ?
C38 C39 C40 C41 -0.8(16) . . . . ?
C67 C66 C71 C70 -0.7(8) . . . . ?
C67 C68 C69 C70 -2.5(11) . . . . ?
C12 C11 C10 N3 -178.9(5) . . . . ?
C45 C46 C47 C42 2.0(10) . . . . ?
C65 C60 C61 C62 -2.5(10) . . . . ?
C47 C42 C43 C44 1.7(9) . . . . ?
C47 C46 C45 C44 -0.3(11) . . . . ?
C61 C60 C65 C64 1.9(9) . . . . ?
C41 C36 C37 C38 -1.8(9) . . . . ?
C20 C21 C22 C23 0.0(10) . . . . ?
C64 C63 C62 C61 0.0(12) . . . . ?
C34 C33 C32 C31 -1.1(13) . . . . ?
C35 C30 C31 C32 1.6(10) . . . . ?
C35 C34 C33 C32 1.6(12) . . . . ?
C33 C34 C35 C30 -0.4(10) . . . . ?
C31 C30 C35 C34 -1.1(9) . . . . ?
C86 C87 C88 C89 0.3(13) . . . . ?
C62 C63 C64 C65 -0.7(12) . . . . ?

_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 -0.100 -0.237 0.169 222.6 33.3 '2 BENZENE'
2 0.100 0.237 0.831 222.6 33.2 '2 BENZENE'
3 0.100 0.263 0.331 222.6 33.3 '2 BENZENE'
4 -0.100 0.737 0.669 222.6 33.2 '2 BENZENE'

_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
;
