# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
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data_[1](ClO4)2
_database_code_depnum_ccdc_archive 'CCDC 2311897'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-01-02 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_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         'C62 H47 Cl N6 O2 P2 Ru2, 2(Cl O4)'
_chemical_formula_sum            'C62 H47 Cl3 N6 O10 P2 Ru2'
_chemical_formula_weight         1406.48
_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                   19.7908(5)
_cell_length_b                   15.1911(4)
_cell_length_c                   23.1446(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.604(3)
_cell_angle_gamma                90
_cell_volume                     6632.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6522
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      19.6720
_cell_measurement_theta_min      1.6390
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.01764
_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 yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            104037
_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         1.628
_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   -101.42  30.58   0.50   10.00    --   -1.51 -59.25 164.08  264
  2  ω   -101.42  30.58   0.50   10.00    --   -1.51 -59.25  92.08  264
  3  ω   -101.42  30.58   0.50   10.00    --   -1.51 -59.25  20.08  264
  4  φ    -14.27 194.73   0.50   10.00  89.34  -1.51  31.50    --   418
;
_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      -0.0340339000
_diffrn_orient_matrix_UB_12      -0.0142685000
_diffrn_orient_matrix_UB_13      0.0002432000
_diffrn_orient_matrix_UB_21      0.0026084000
_diffrn_orient_matrix_UB_22      -0.0369771000
_diffrn_orient_matrix_UB_23      -0.0179058000
_diffrn_orient_matrix_UB_31      0.0157791000
_diffrn_orient_matrix_UB_32      -0.0246697000
_diffrn_orient_matrix_UB_33      0.0267141000
_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                6875
_reflns_number_total             11661
_reflns_odcompleteness_completeness 88.20
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.75
_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         0.687
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         11661
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.045
_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)+(0.0683P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1515
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C48-C53
 1.45 with sigma of 0.02
 C53-C48
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
Uanis(Cl3) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O12) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001
4. Others
 Fixed Sof: O8(0.5) O10(0.5) O9(0.5) O12(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C24(H24), C23(H23), C22(H22), C1(H1), C62(H62), C30(H30), C10(H10),
 C47(H47), C26(H26), C7(H7), C43(H43), C38(H38), C39(H39), C18(H18), C55(H55),
 C59(H59), C2(H2), C27(H27), C4(H4), C41(H41), C3(H3), C46(H46), C40(H40),
 C9(H9), C28(H28), C45(H45), C36(H36), C29(H29), C15(H15), C58(H58), C57(H57),
 C32(H32), C16(H16), C17(H17), C8(H8), C56(H56), C44(H44), C34(H34), C49(H49),
 C50(H50), C33(H33), C51(H51), C35(H35), C52(H52), C53(H53)
;
_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 0.74808(2) 0.50427(3) 0.68711(2) 0.04145(15) Uani 1 1 d . . . . .
Ru2 Ru 0.81425(2) 0.37801(3) 0.63019(2) 0.04234(15) Uani 1 1 d . . . . .
P1 P 0.75211(7) 0.47378(10) 0.78417(7) 0.0465(4) Uani 1 1 d . . . . .
Cl1 Cl 0.74416(7) 0.49975(10) 0.58097(7) 0.0582(4) Uani 1 1 d . . . . .
P2 P 0.82651(8) 0.30886(11) 0.54431(7) 0.0529(4) Uani 1 1 d . . . . .
Cl2 Cl 0.44144(11) 0.44091(13) 0.70786(11) 0.0865(6) Uani 1 1 d . . . . .
Cl3 Cl 1.13946(12) 0.37749(17) 0.76649(15) 0.1116(8) Uani 1 1 d . U . . .
N4 N 0.7336(2) 0.2922(3) 0.63936(19) 0.0427(11) Uani 1 1 d . . . . .
N2 N 0.6457(2) 0.4473(3) 0.64646(19) 0.0400(11) Uani 1 1 d . . . . .
N5 N 0.8706(2) 0.2782(3) 0.68411(19) 0.0411(11) Uani 1 1 d . . . . .
N1 N 0.6781(2) 0.6128(3) 0.6762(2) 0.0486(12) Uani 1 1 d . . . . .
N3 N 0.5348(2) 0.4694(3) 0.5938(2) 0.0490(12) Uani 1 1 d . . . . .
N6 N 0.7049(2) 0.1613(3) 0.6653(2) 0.0509(12) Uani 1 1 d . . . . .
O1 O 0.8842(2) 0.6012(3) 0.7332(2) 0.0755(14) Uani 1 1 d . . . . .
O2 O 0.9409(2) 0.4876(3) 0.6360(2) 0.0821(15) Uani 1 1 d . . . . .
C6 C 0.5940(3) 0.5067(4) 0.6321(2) 0.0428(13) Uani 1 1 d . . . . .
C21 C 0.8675(3) 0.1369(4) 0.7291(3) 0.0549(16) Uani 1 1 d . . . . .
H21 H 0.841186 0.087569 0.735451 0.066 Uiso 1 1 calc R . . . .
C12 C 0.6211(3) 0.3714(4) 0.6185(2) 0.0422(13) Uani 1 1 d . . . . .
C13 C 0.6626(3) 0.2923(4) 0.6300(2) 0.0433(14) Uani 1 1 d . . . . .
C20 C 0.8344(3) 0.2067(4) 0.6924(2) 0.0471(14) Uani 1 1 d . . . . .
O6 O 0.4630(3) 0.3743(3) 0.6731(2) 0.0921(16) Uani 1 1 d . . . . .
C19 C 0.7592(3) 0.2145(4) 0.6637(3) 0.0502(15) Uani 1 1 d . . . . .
C11 C 0.5509(3) 0.3838(4) 0.5836(2) 0.0457(14) Uani 1 1 d . . . . .
C24 C 0.9406(3) 0.2802(4) 0.7117(2) 0.0482(15) Uani 1 1 d . . . . .
H24 H 0.966669 0.330177 0.705985 0.058 Uiso 1 1 calc R . . . .
C25 C 0.8384(3) 0.4538(4) 0.8389(3) 0.0492(15) Uani 1 1 d . . . . .
C23 C 0.9761(3) 0.2134(4) 0.7479(3) 0.0579(17) Uani 1 1 d . . . . .
H23 H 1.025778 0.217311 0.767038 0.069 Uiso 1 1 calc R . . . .
C37 C 0.7063(3) 0.3719(4) 0.7905(3) 0.0526(15) Uani 1 1 d . . . . .
C22 C 0.9396(3) 0.1417(4) 0.7559(3) 0.0640(18) Uani 1 1 d . . . . .
H22 H 0.963886 0.094300 0.780137 0.077 Uiso 1 1 calc R . . . .
O3 O 0.4745(4) 0.5204(4) 0.7029(3) 0.126(2) Uani 1 1 d . . . . .
C1 C 0.6973(3) 0.6936(4) 0.6939(3) 0.0631(18) Uani 1 1 d . . . . .
H1 H 0.746494 0.706639 0.707824 0.076 Uiso 1 1 calc R . . . .
C62 C 0.7444(3) 0.2979(4) 0.8154(3) 0.0657(18) Uani 1 1 d . . . . .
H62 H 0.794692 0.300726 0.830235 0.079 Uiso 1 1 calc R . . . .
C42 C 0.8977(3) 0.2301(5) 0.5662(3) 0.0596(17) Uani 1 1 d . . . . .
C5 C 0.6072(3) 0.5952(4) 0.6530(2) 0.0466(14) Uani 1 1 d . . . . .
C30 C 0.8482(3) 0.4670(4) 0.8999(3) 0.0579(17) Uani 1 1 d . . . . .
H30 H 0.811708 0.493473 0.912791 0.069 Uiso 1 1 calc R . . . .
C61 C 0.8313(3) 0.5655(4) 0.7157(3) 0.0539(16) Uani 1 1 d . . . . .
C31 C 0.7171(3) 0.5636(4) 0.8183(3) 0.0571(16) Uani 1 1 d . . . . .
C14 C 0.6427(3) 0.2113(4) 0.6447(3) 0.0491(15) Uani 1 1 d . . . . .
C54 C 0.7469(3) 0.2487(4) 0.5017(2) 0.0525(15) Uani 1 1 d . . . . .
C10 C 0.4999(3) 0.3304(4) 0.5435(3) 0.0604(17) Uani 1 1 d . . . . .
H10 H 0.510529 0.271329 0.535838 0.073 Uiso 1 1 calc R . . . .
C47 C 0.9663(3) 0.2590(5) 0.5722(3) 0.076(2) Uani 1 1 d . . . . .
H47 H 0.974082 0.316443 0.559288 0.091 Uiso 1 1 calc R . . . .
C26 C 0.8932(3) 0.4154(4) 0.8215(3) 0.0621(17) Uani 1 1 d . . . . .
H26 H 0.887738 0.406776 0.779681 0.075 Uiso 1 1 calc R . . . .
C7 C 0.4676(3) 0.5034(4) 0.5656(3) 0.0635(18) Uani 1 1 d . . . . .
H7 H 0.455956 0.562028 0.573138 0.076 Uiso 1 1 calc R . . . .
C43 C 0.8886(4) 0.1465(5) 0.5862(3) 0.0676(19) Uani 1 1 d . . . . .
H43 H 0.842240 0.126057 0.582954 0.081 Uiso 1 1 calc R . . . .
C60 C 0.8925(3) 0.4453(4) 0.6334(3) 0.0549(16) Uani 1 1 d . . . . .
C38 C 0.6329(3) 0.3648(4) 0.7679(3) 0.0574(16) Uani 1 1 d . . . . .
H38 H 0.605464 0.414092 0.748970 0.069 Uiso 1 1 calc R . . . .
C39 C 0.5998(4) 0.2867(5) 0.7729(3) 0.071(2) Uani 1 1 d . . . . .
H39 H 0.549542 0.283307 0.758367 0.086 Uiso 1 1 calc R . . . .
C18 C 0.7028(3) 0.0751(4) 0.6822(3) 0.0694(19) Uani 1 1 d . . . . .
H18 H 0.744890 0.040737 0.693712 0.083 Uiso 1 1 calc R . . . .
C55 C 0.7490(3) 0.1709(5) 0.4734(3) 0.0705(19) Uani 1 1 d . . . . .
H55 H 0.793369 0.143396 0.477762 0.085 Uiso 1 1 calc R . . . .
C59 C 0.6829(3) 0.2896(4) 0.4944(3) 0.0634(18) Uani 1 1 d . . . . .
H59 H 0.680702 0.344487 0.513482 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6504(4) 0.7601(4) 0.6935(3) 0.077(2) Uani 1 1 d . . . . .
H2 H 0.666629 0.817891 0.706107 0.093 Uiso 1 1 calc R . . . .
C27 C 0.9553(3) 0.3896(5) 0.8641(3) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.992348 0.363258 0.851947 0.087 Uiso 1 1 calc R . . . .
C4 C 0.5577(3) 0.6589(4) 0.6539(3) 0.0599(17) Uani 1 1 d . . . . .
H4 H 0.508594 0.645221 0.640259 0.072 Uiso 1 1 calc R . . . .
C41 C 0.7104(4) 0.2198(5) 0.8190(3) 0.082(2) Uani 1 1 d . . . . .
H41 H 0.737530 0.169363 0.835978 0.099 Uiso 1 1 calc R . . . .
O4 O 0.4645(4) 0.4180(4) 0.7708(3) 0.133(2) Uani 1 1 d . . . . .
C3 C 0.5794(4) 0.7408(5) 0.6742(3) 0.072(2) Uani 1 1 d . . . . .
H3 H 0.545573 0.784670 0.675224 0.087 Uiso 1 1 calc R . . . .
C46 C 1.0234(4) 0.2031(7) 0.5972(4) 0.089(3) Uani 1 1 d . . . . .
H46 H 1.070241 0.222402 0.601260 0.107 Uiso 1 1 calc R . . . .
C40 C 0.6378(4) 0.2139(5) 0.7984(3) 0.080(2) Uani 1 1 d . . . . .
H40 H 0.614445 0.160373 0.801771 0.096 Uiso 1 1 calc R . . . .
C9 C 0.4350(3) 0.3652(5) 0.5160(3) 0.070(2) Uani 1 1 d . . . . .
H9 H 0.399767 0.330356 0.488564 0.083 Uiso 1 1 calc R . . . .
C28 C 0.9627(4) 0.4026(5) 0.9239(4) 0.077(2) Uani 1 1 d . . . . .
H28 H 1.005007 0.383822 0.953410 0.093 Uiso 1 1 calc R . . . .
C48 C 0.8475(3) 0.3727(5) 0.4862(3) 0.0653(18) Uani 1 1 d D . . . .
C45 C 1.0124(5) 0.1217(7) 0.6158(4) 0.093(3) Uani 1 1 d . . . . .
H45 H 1.051817 0.084125 0.632704 0.112 Uiso 1 1 calc R . . . .
C36 C 0.6510(4) 0.5665(5) 0.8253(3) 0.081(2) Uani 1 1 d . . . . .
H36 H 0.621500 0.515807 0.816603 0.097 Uiso 1 1 calc R . . . .
C29 C 0.9108(4) 0.4418(5) 0.9424(3) 0.071(2) Uani 1 1 d . . . . .
H29 H 0.917677 0.451870 0.984333 0.085 Uiso 1 1 calc R . . . .
C15 C 0.5785(3) 0.1723(4) 0.6462(3) 0.0631(18) Uani 1 1 d . . . . .
H15 H 0.535567 0.204778 0.633142 0.076 Uiso 1 1 calc R . . . .
C58 C 0.6216(3) 0.2495(5) 0.4588(3) 0.075(2) Uani 1 1 d . . . . .
H58 H 0.577208 0.277727 0.453149 0.091 Uiso 1 1 calc R . . . .
C57 C 0.6235(4) 0.1704(6) 0.4316(3) 0.078(2) Uani 1 1 d . . . . .
H57 H 0.580842 0.143006 0.408336 0.094 Uiso 1 1 calc R . . . .
C32 C 0.7591(4) 0.6385(5) 0.8322(3) 0.075(2) Uani 1 1 d . . . . .
H32 H 0.805184 0.637795 0.827508 0.090 Uiso 1 1 calc R . . . .
C16 C 0.5781(4) 0.0890(5) 0.6661(4) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.535365 0.063638 0.669057 0.097 Uiso 1 1 calc R . . . .
C17 C 0.6409(4) 0.0400(5) 0.6824(4) 0.087(2) Uani 1 1 d . . . . .
H17 H 0.639506 -0.019863 0.693932 0.105 Uiso 1 1 calc R . . . .
C8 C 0.4199(3) 0.4511(6) 0.5276(3) 0.077(2) Uani 1 1 d . . . . .
H8 H 0.373957 0.473888 0.507833 0.093 Uiso 1 1 calc R . . . .
C56 C 0.6868(4) 0.1310(5) 0.4381(3) 0.082(2) Uani 1 1 d . . . . .
H56 H 0.688794 0.076449 0.418618 0.099 Uiso 1 1 calc R . . . .
C44 C 0.9462(5) 0.0927(5) 0.6108(3) 0.085(2) Uani 1 1 d . . . . .
H44 H 0.939402 0.035192 0.624273 0.102 Uiso 1 1 calc R . . . .
C34 C 0.6664(5) 0.7150(7) 0.8580(4) 0.105(3) Uani 1 1 d . . . . .
H34 H 0.648232 0.766823 0.870813 0.126 Uiso 1 1 calc R . . . .
C49 C 0.8740(4) 0.3308(6) 0.4451(3) 0.090(2) Uani 1 1 d . . . . .
H49 H 0.882410 0.269177 0.448644 0.108 Uiso 1 1 calc R . . . .
C50 C 0.8883(5) 0.3761(8) 0.3993(4) 0.111(3) Uani 1 1 d . . . . .
H50 H 0.905679 0.345017 0.371073 0.133 Uiso 1 1 calc R . . . .
O5 O 0.3703(3) 0.4515(6) 0.6888(4) 0.196(4) Uani 1 1 d . . . . .
C33 C 0.7349(5) 0.7136(5) 0.8526(4) 0.094(2) Uani 1 1 d . . . . .
H33 H 0.764429 0.764110 0.862926 0.112 Uiso 1 1 calc R . . . .
C51 C 0.8788(7) 0.4612(9) 0.3931(5) 0.144(4) Uani 1 1 d . . . . .
H51 H 0.890060 0.491531 0.361331 0.173 Uiso 1 1 calc R . . . .
C35 C 0.6271(5) 0.6420(7) 0.8446(4) 0.108(3) Uani 1 1 d . . . . .
H35 H 0.580759 0.642560 0.848773 0.130 Uiso 1 1 calc R . . . .
C52 C 0.8529(6) 0.5055(8) 0.4322(5) 0.157(4) Uani 1 1 d . U . . .
H52 H 0.843950 0.566914 0.426839 0.189 Uiso 1 1 calc R . . . .
C53 C 0.8387(6) 0.4611(6) 0.4814(4) 0.131(4) Uani 1 1 d D . . . .
H53 H 0.823320 0.492909 0.510436 0.158 Uiso 1 1 calc R . . . .
O11 O 1.1969(4) 0.4160(5) 0.7685(6) 0.239(6) Uani 1 1 d . . . . .
O8 O 1.1206(16) 0.332(2) 0.8103(7) 0.292(18) Uani 0.5 1 d . . P A 1
O10 O 1.1387(10) 0.3054(14) 0.7252(10) 0.195(7) Uani 0.5 1 d . U P A 1
O7 O 1.0819(4) 0.4172(6) 0.7373(7) 0.268(7) Uani 1 1 d . . . . .
O9 O 1.1466(16) 0.4287(14) 0.8258(12) 0.251(11) Uani 0.5 1 d . . P A 2
O12 O 1.1439(6) 0.2924(8) 0.7819(7) 0.097(4) Uani 0.5 1 d . U P A 2
H H 0.798(3) 0.414(3) 0.701(2) 0.058(15) Uiso 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 Ru2 2.8588(6) . ?
Ru1 P1 2.2713(16) . ?
Ru1 Cl1 2.4353(16) . ?
Ru1 N2 2.142(4) . ?
Ru1 N1 2.118(4) . ?
Ru1 C61 1.832(6) . ?
Ru1 H 1.66(5) . ?
Ru2 Cl1 2.3846(15) . ?
Ru2 P2 2.3249(16) . ?
Ru2 N4 2.121(4) . ?
Ru2 N5 2.064(4) . ?
Ru2 C60 1.839(7) . ?
Ru2 H 1.85(5) . ?
P1 C25 1.818(6) . ?
P1 C37 1.822(6) . ?
P1 C31 1.816(6) . ?
P2 C42 1.801(6) . ?
P2 C54 1.830(6) . ?
P2 C48 1.805(7) . ?
Cl2 O6 1.435(5) . ?
Cl2 O3 1.395(5) . ?
Cl2 O4 1.432(6) . ?
Cl2 O5 1.351(6) . ?
Cl3 O11 1.266(7) . ?
Cl3 O8 1.369(17) . ?
Cl3 O10 1.45(2) . ?
Cl3 O7 1.285(8) . ?
Cl3 O9 1.55(2) . ?
Cl3 O12 1.337(12) . ?
N4 C13 1.357(6) . ?
N4 C19 1.339(7) . ?
N2 C6 1.329(6) . ?
N2 C12 1.339(6) . ?
N5 C20 1.346(7) . ?
N5 C24 1.339(6) . ?
N1 C1 1.313(7) . ?
N1 C5 1.368(7) . ?
N3 C6 1.362(7) . ?
N3 C11 1.377(7) . ?
N3 C7 1.390(7) . ?
N6 C19 1.354(7) . ?
N6 C14 1.402(7) . ?
N6 C18 1.370(7) . ?
O1 C61 1.139(6) . ?
O2 C60 1.139(6) . ?
C6 C5 1.426(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.392(8) . ?
C21 C22 1.374(8) . ?
C12 C13 1.434(7) . ?
C12 C11 1.393(7) . ?
C13 C14 1.365(7) . ?
C20 C19 1.439(7) . ?
C11 C10 1.405(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.366(8) . ?
C25 C30 1.381(8) . ?
C25 C26 1.395(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.350(8) . ?
C37 C62 1.380(8) . ?
C37 C38 1.392(7) . ?
C22 H22 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.369(8) . ?
C62 H62 0.9500 . ?
C62 C41 1.379(9) . ?
C42 C47 1.393(8) . ?
C42 C43 1.381(9) . ?
C5 C4 1.382(7) . ?
C30 H30 0.9500 . ?
C30 C29 1.383(8) . ?
C31 C36 1.367(8) . ?
C31 C32 1.387(9) . ?
C14 C15 1.411(7) . ?
C54 C55 1.358(8) . ?
C54 C59 1.375(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.356(8) . ?
C47 H47 0.9500 . ?
C47 C46 1.391(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.340(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.366(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.339(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(9) . ?
C59 H59 0.9500 . ?
C59 C58 1.385(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.372(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.360(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.353(8) . ?
C41 H41 0.9500 . ?
C41 C40 1.373(9) . ?
C3 H3 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.348(11) . ?
C40 H40 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(9) . ?
C48 C49 1.373(9) . ?
C48 C53 1.354(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.355(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.366(10) . ?
C29 H29 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.348(9) . ?
C58 H58 0.9500 . ?
C58 C57 1.362(9) . ?
C57 H57 0.9500 . ?
C57 C56 1.355(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(10) . ?
C16 H16 0.9500 . ?
C16 C17 1.399(9) . ?
C17 H17 0.9500 . ?
C8 H8 0.9500 . ?
C56 H56 0.9500 . ?
C44 H44 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.398(11) . ?
C34 C35 1.337(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.365(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.308(13) . ?
C33 H33 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.347(13) . ?
C35 H35 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.423(12) . ?
C53 H53 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru2 Ru1 H 37.9(17) . . ?
P1 Ru1 Ru2 115.79(4) . . ?
P1 Ru1 Cl1 166.62(6) . . ?
P1 Ru1 H 78.2(17) . . ?
Cl1 Ru1 Ru2 52.81(4) . . ?
Cl1 Ru1 H 90.8(17) . . ?
N2 Ru1 Ru2 91.76(12) . . ?
N2 Ru1 P1 95.60(12) . . ?
N2 Ru1 Cl1 78.94(12) . . ?
N2 Ru1 H 100.7(17) . . ?
N1 Ru1 Ru2 147.25(13) . . ?
N1 Ru1 P1 95.91(13) . . ?
N1 Ru1 Cl1 94.66(13) . . ?
N1 Ru1 N2 76.39(17) . . ?
N1 Ru1 H 173.2(17) . . ?
C61 Ru1 Ru2 91.13(18) . . ?
C61 Ru1 P1 89.30(19) . . ?
C61 Ru1 Cl1 97.43(19) . . ?
C61 Ru1 N2 172.6(2) . . ?
C61 Ru1 N1 97.6(2) . . ?
C61 Ru1 H 85.8(17) . . ?
Ru1 Ru2 H 33.4(15) . . ?
Cl1 Ru2 Ru1 54.44(4) . . ?
Cl1 Ru2 H 87.9(15) . . ?
P2 Ru2 Ru1 151.40(4) . . ?
P2 Ru2 Cl1 97.93(6) . . ?
P2 Ru2 H 170.0(15) . . ?
N4 Ru2 Ru1 84.43(12) . . ?
N4 Ru2 Cl1 100.26(12) . . ?
N4 Ru2 P2 94.82(12) . . ?
N4 Ru2 H 76.0(15) . . ?
N5 Ru2 Ru1 116.96(12) . . ?
N5 Ru2 Cl1 171.36(12) . . ?
N5 Ru2 P2 90.45(12) . . ?
N5 Ru2 N4 76.86(17) . . ?
N5 Ru2 H 83.5(15) . . ?
C60 Ru2 Ru1 96.08(19) . . ?
C60 Ru2 Cl1 87.08(19) . . ?
C60 Ru2 P2 88.9(2) . . ?
C60 Ru2 N4 171.2(2) . . ?
C60 Ru2 N5 95.2(2) . . ?
C60 Ru2 H 99.6(15) . . ?
C25 P1 Ru1 117.9(2) . . ?
C25 P1 C37 100.8(3) . . ?
C37 P1 Ru1 112.5(2) . . ?
C31 P1 Ru1 111.9(2) . . ?
C31 P1 C25 102.9(3) . . ?
C31 P1 C37 109.8(3) . . ?
Ru2 Cl1 Ru1 72.75(5) . . ?
C42 P2 Ru2 109.6(2) . . ?
C42 P2 C54 107.0(3) . . ?
C42 P2 C48 103.3(3) . . ?
C54 P2 Ru2 112.97(19) . . ?
C48 P2 Ru2 120.1(3) . . ?
C48 P2 C54 102.8(3) . . ?
O3 Cl2 O6 109.8(3) . . ?
O3 Cl2 O4 106.3(4) . . ?
O4 Cl2 O6 110.0(3) . . ?
O5 Cl2 O6 111.0(4) . . ?
O5 Cl2 O3 109.8(5) . . ?
O5 Cl2 O4 109.9(5) . . ?
O11 Cl3 O8 130.4(12) . . ?
O11 Cl3 O10 101.7(9) . . ?
O11 Cl3 O7 116.5(7) . . ?
O11 Cl3 O9 84.0(11) . . ?
O11 Cl3 O12 116.7(7) . . ?
O8 Cl3 O10 99.0(13) . . ?
O7 Cl3 O8 103.2(16) . . ?
O7 Cl3 O10 100.2(10) . . ?
O7 Cl3 O9 93.3(10) . . ?
O7 Cl3 O12 124.8(7) . . ?
O12 Cl3 O9 105.6(10) . . ?
C13 N4 Ru2 139.3(4) . . ?
C19 N4 Ru2 112.6(3) . . ?
C19 N4 C13 108.0(4) . . ?
C6 N2 Ru1 112.9(4) . . ?
C6 N2 C12 108.9(4) . . ?
C12 N2 Ru1 135.8(3) . . ?
C20 N5 Ru2 117.7(3) . . ?
C24 N5 Ru2 124.3(4) . . ?
C24 N5 C20 117.9(5) . . ?
C1 N1 Ru1 125.0(4) . . ?
C1 N1 C5 118.0(5) . . ?
C5 N1 Ru1 116.8(4) . . ?
C6 N3 C11 107.8(4) . . ?
C6 N3 C7 131.6(5) . . ?
C11 N3 C7 120.6(5) . . ?
C19 N6 C14 106.8(5) . . ?
C19 N6 C18 132.2(5) . . ?
C18 N6 C14 121.0(5) . . ?
N2 C6 N3 109.1(5) . . ?
N2 C6 C5 120.5(5) . . ?
N3 C6 C5 130.3(5) . . ?
C20 C21 H21 121.0 . . ?
C22 C21 H21 121.0 . . ?
C22 C21 C20 117.9(6) . . ?
N2 C12 C13 121.9(4) . . ?
N2 C12 C11 108.5(5) . . ?
C11 C12 C13 129.4(5) . . ?
N4 C13 C12 122.5(5) . . ?
N4 C13 C14 108.8(5) . . ?
C14 C13 C12 127.6(5) . . ?
N5 C20 C21 121.9(5) . . ?
N5 C20 C19 112.8(5) . . ?
C21 C20 C19 125.1(6) . . ?
N4 C19 N6 109.6(5) . . ?
N4 C19 C20 118.3(5) . . ?
N6 C19 C20 131.0(6) . . ?
N3 C11 C12 105.7(5) . . ?
N3 C11 C10 120.1(5) . . ?
C12 C11 C10 134.2(6) . . ?
N5 C24 H24 118.6 . . ?
N5 C24 C23 122.8(6) . . ?
C23 C24 H24 118.6 . . ?
C30 C25 P1 120.0(5) . . ?
C30 C25 C26 118.4(5) . . ?
C26 C25 P1 121.2(5) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C62 C37 P1 120.2(5) . . ?
C62 C37 C38 118.1(6) . . ?
C38 C37 P1 121.6(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.8(6) . . ?
C2 C1 H1 118.1 . . ?
C37 C62 H62 119.6 . . ?
C41 C62 C37 120.7(6) . . ?
C41 C62 H62 119.6 . . ?
C47 C42 P2 118.3(6) . . ?
C43 C42 P2 122.3(5) . . ?
C43 C42 C47 118.6(6) . . ?
N1 C5 C6 112.3(5) . . ?
N1 C5 C4 120.3(6) . . ?
C4 C5 C6 127.4(5) . . ?
C25 C30 H30 119.8 . . ?
C25 C30 C29 120.4(6) . . ?
C29 C30 H30 119.8 . . ?
O1 C61 Ru1 177.8(6) . . ?
C36 C31 P1 125.4(6) . . ?
C36 C31 C32 118.3(6) . . ?
C32 C31 P1 115.8(5) . . ?
N6 C14 C15 118.0(5) . . ?
C13 C14 N6 106.5(5) . . ?
C13 C14 C15 135.5(6) . . ?
C55 C54 P2 123.2(5) . . ?
C55 C54 C59 119.7(6) . . ?
C59 C54 P2 116.9(5) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 C11 118.3(6) . . ?
C9 C10 H10 120.8 . . ?
C42 C47 H47 120.2 . . ?
C46 C47 C42 119.5(8) . . ?
C46 C47 H47 120.2 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
N3 C7 H7 120.9 . . ?
C8 C7 N3 118.2(6) . . ?
C8 C7 H7 120.9 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(7) . . ?
C44 C43 H43 119.7 . . ?
O2 C60 Ru2 179.2(6) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(6) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.3(7) . . ?
C40 C39 H39 119.3 . . ?
N6 C18 H18 120.4 . . ?
C17 C18 N6 119.3(6) . . ?
C17 C18 H18 120.4 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(6) . . ?
C56 C55 H55 119.6 . . ?
C54 C59 H59 120.6 . . ?
C54 C59 C58 118.9(6) . . ?
C58 C59 H59 120.6 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(7) . . ?
C3 C2 H2 121.0 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.0(7) . . ?
C28 C27 H27 120.5 . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C62 C41 H41 119.5 . . ?
C40 C41 C62 120.9(7) . . ?
C40 C41 H41 119.5 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.7(6) . . ?
C4 C3 H3 120.2 . . ?
C47 C46 H46 119.9 . . ?
C45 C46 C47 120.3(8) . . ?
C45 C46 H46 119.9 . . ?
C39 C40 C41 118.6(7) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(6) . . ?
C8 C9 H9 119.7 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.5(6) . . ?
C29 C28 H28 119.2 . . ?
C49 C48 P2 119.3(6) . . ?
C53 C48 P2 122.8(6) . . ?
C53 C48 C49 117.9(7) . . ?
C46 C45 H45 119.5 . . ?
C46 C45 C44 121.1(8) . . ?
C44 C45 H45 119.5 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(8) . . ?
C35 C36 H36 119.9 . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.2 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C59 C58 H58 119.3 . . ?
C57 C58 C59 121.4(6) . . ?
C57 C58 H58 119.3 . . ?
C58 C57 H57 120.2 . . ?
C56 C57 C58 119.6(7) . . ?
C56 C57 H57 120.2 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(7) . . ?
C33 C32 H32 119.6 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.8(7) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.7(7) . . ?
C57 C56 H56 120.1 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(8) . . ?
C45 C44 H44 120.0 . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C35 C34 C33 118.7(8) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.2(9) . . ?
C50 C49 H49 119.4 . . ?
C49 C50 H50 119.1 . . ?
C51 C50 C49 121.7(10) . . ?
C51 C50 H50 119.1 . . ?
C32 C33 C34 119.4(8) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C50 C51 H51 120.2 . . ?
C50 C51 C52 119.5(11) . . ?
C52 C51 H51 120.2 . . ?
C36 C35 H35 118.8 . . ?
C34 C35 C36 122.5(8) . . ?
C34 C35 H35 118.8 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.5(11) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 C52 119.0(9) . . ?
C48 C53 H53 120.5 . . ?
C52 C53 H53 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
Ru1 P1 C25 C30 156.2(4) . . . . ?
Ru1 P1 C25 C26 -31.5(6) . . . . ?
Ru1 P1 C37 C62 107.3(5) . . . . ?
Ru1 P1 C37 C38 -69.4(5) . . . . ?
Ru1 P1 C31 C36 101.1(6) . . . . ?
Ru1 P1 C31 C32 -71.8(5) . . . . ?
Ru1 N2 C6 N3 165.1(3) . . . . ?
Ru1 N2 C6 C5 -10.6(6) . . . . ?
Ru1 N2 C12 C13 25.7(8) . . . . ?
Ru1 N2 C12 C11 -159.3(4) . . . . ?
Ru1 N1 C1 C2 -171.2(5) . . . . ?
Ru1 N1 C5 C6 -8.4(6) . . . . ?
Ru1 N1 C5 C4 169.0(4) . . . . ?
Ru2 P2 C42 C47 -87.5(5) . . . . ?
Ru2 P2 C42 C43 82.2(5) . . . . ?
Ru2 P2 C54 C55 -143.4(5) . . . . ?
Ru2 P2 C54 C59 42.5(5) . . . . ?
Ru2 P2 C48 C49 161.8(5) . . . . ?
Ru2 P2 C48 C53 -17.9(8) . . . . ?
Ru2 N4 C13 C12 -12.4(9) . . . . ?
Ru2 N4 C13 C14 178.7(4) . . . . ?
Ru2 N4 C19 N6 -176.7(4) . . . . ?
Ru2 N4 C19 C20 14.2(6) . . . . ?
Ru2 N5 C20 C21 -178.5(4) . . . . ?
Ru2 N5 C20 C19 -3.1(6) . . . . ?
Ru2 N5 C24 C23 179.1(4) . . . . ?
P1 C25 C30 C29 172.0(5) . . . . ?
P1 C25 C26 C27 -171.3(5) . . . . ?
P1 C37 C62 C41 -178.3(5) . . . . ?
P1 C37 C38 C39 179.4(5) . . . . ?
P1 C31 C36 C35 -171.8(6) . . . . ?
P1 C31 C32 C33 173.5(6) . . . . ?
P2 C42 C47 C46 170.9(5) . . . . ?
P2 C42 C43 C44 -170.5(5) . . . . ?
P2 C54 C55 C56 -175.5(5) . . . . ?
P2 C54 C59 C58 175.3(5) . . . . ?
P2 C48 C49 C50 177.8(6) . . . . ?
P2 C48 C53 C52 -176.5(8) . . . . ?
N4 C13 C14 N6 1.6(6) . . . . ?
N4 C13 C14 C15 178.1(7) . . . . ?
N2 C6 C5 N1 12.7(7) . . . . ?
N2 C6 C5 C4 -164.4(5) . . . . ?
N2 C12 C13 N4 -37.7(8) . . . . ?
N2 C12 C13 C14 128.9(6) . . . . ?
N2 C12 C11 N3 -1.8(6) . . . . ?
N2 C12 C11 C10 177.0(6) . . . . ?
N5 C20 C19 N4 -7.7(7) . . . . ?
N5 C20 C19 N6 -174.1(6) . . . . ?
N5 C24 C23 C22 0.6(9) . . . . ?
N1 C1 C2 C3 1.0(11) . . . . ?
N1 C5 C4 C3 4.3(9) . . . . ?
N3 C6 C5 N1 -161.9(5) . . . . ?
N3 C6 C5 C4 21.0(10) . . . . ?
N3 C11 C10 C9 -0.6(9) . . . . ?
N3 C7 C8 C9 0.5(11) . . . . ?
N6 C14 C15 C16 -0.9(9) . . . . ?
N6 C18 C17 C16 -0.4(12) . . . . ?
C6 N2 C12 C13 -173.5(5) . . . . ?
C6 N2 C12 C11 1.4(6) . . . . ?
C6 N3 C11 C12 1.5(6) . . . . ?
C6 N3 C11 C10 -177.5(5) . . . . ?
C6 N3 C7 C8 177.2(6) . . . . ?
C6 C5 C4 C3 -178.8(6) . . . . ?
C21 C20 C19 N4 167.5(5) . . . . ?
C21 C20 C19 N6 1.2(10) . . . . ?
C12 N2 C6 N3 -0.5(6) . . . . ?
C12 N2 C6 C5 -176.1(5) . . . . ?
C12 C13 C14 N6 -166.5(5) . . . . ?
C12 C13 C14 C15 10.0(11) . . . . ?
C12 C11 C10 C9 -179.2(6) . . . . ?
C13 N4 C19 N6 5.4(6) . . . . ?
C13 N4 C19 C20 -163.7(5) . . . . ?
C13 C12 C11 N3 172.7(5) . . . . ?
C13 C12 C11 C10 -8.5(11) . . . . ?
C13 C14 C15 C16 -177.1(7) . . . . ?
C20 N5 C24 C23 -0.4(8) . . . . ?
C20 C21 C22 C23 1.9(9) . . . . ?
C19 N4 C13 C12 164.5(5) . . . . ?
C19 N4 C13 C14 -4.3(6) . . . . ?
C19 N6 C14 C13 1.6(6) . . . . ?
C19 N6 C14 C15 -175.5(5) . . . . ?
C19 N6 C18 C17 176.2(7) . . . . ?
C11 N3 C6 N2 -0.7(6) . . . . ?
C11 N3 C6 C5 174.4(6) . . . . ?
C11 N3 C7 C8 -1.3(9) . . . . ?
C11 C12 C13 N4 148.5(6) . . . . ?
C11 C12 C13 C14 -44.9(9) . . . . ?
C11 C10 C9 C8 -0.2(10) . . . . ?
C24 N5 C20 C21 0.9(8) . . . . ?
C24 N5 C20 C19 176.3(5) . . . . ?
C24 C23 C22 C21 -1.4(9) . . . . ?
C25 P1 C37 C62 -19.2(6) . . . . ?
C25 P1 C37 C38 164.1(5) . . . . ?
C25 P1 C31 C36 -131.4(6) . . . . ?
C25 P1 C31 C32 55.8(6) . . . . ?
C25 C30 C29 C28 -1.0(10) . . . . ?
C25 C26 C27 C28 -0.3(10) . . . . ?
C37 P1 C25 C30 -80.9(5) . . . . ?
C37 P1 C25 C26 91.3(5) . . . . ?
C37 P1 C31 C36 -24.7(7) . . . . ?
C37 P1 C31 C32 162.5(5) . . . . ?
C37 C62 C41 C40 -0.5(11) . . . . ?
C37 C38 C39 C40 -1.8(10) . . . . ?
C22 C21 C20 N5 -1.7(9) . . . . ?
C22 C21 C20 C19 -176.5(6) . . . . ?
C1 N1 C5 C6 176.4(5) . . . . ?
C1 N1 C5 C4 -6.2(8) . . . . ?
C1 C2 C3 C4 -3.0(11) . . . . ?
C62 C37 C38 C39 2.7(9) . . . . ?
C62 C41 C40 C39 1.4(11) . . . . ?
C42 P2 C54 C55 -22.7(6) . . . . ?
C42 P2 C54 C59 163.1(5) . . . . ?
C42 P2 C48 C49 39.5(6) . . . . ?
C42 P2 C48 C53 -140.1(8) . . . . ?
C42 C47 C46 C45 -0.3(11) . . . . ?
C42 C43 C44 C45 0.3(10) . . . . ?
C5 N1 C1 C2 3.6(9) . . . . ?
C5 C4 C3 C2 0.4(10) . . . . ?
C30 C25 C26 C27 1.1(9) . . . . ?
C31 P1 C25 C30 32.5(6) . . . . ?
C31 P1 C25 C26 -155.2(5) . . . . ?
C31 P1 C37 C62 -127.3(5) . . . . ?
C31 P1 C37 C38 56.0(6) . . . . ?
C31 C36 C35 C34 -0.6(14) . . . . ?
C31 C32 C33 C34 -1.6(12) . . . . ?
C14 N6 C19 N4 -4.3(6) . . . . ?
C14 N6 C19 C20 162.9(6) . . . . ?
C14 N6 C18 C17 -3.9(10) . . . . ?
C14 C15 C16 C17 -3.2(11) . . . . ?
C54 P2 C42 C47 149.7(5) . . . . ?
C54 P2 C42 C43 -40.6(6) . . . . ?
C54 P2 C48 C49 -71.7(6) . . . . ?
C54 P2 C48 C53 108.6(8) . . . . ?
C54 C55 C56 C57 0.3(11) . . . . ?
C54 C59 C58 C57 0.7(11) . . . . ?
C10 C9 C8 C7 0.3(12) . . . . ?
C47 C42 C43 C44 -0.8(9) . . . . ?
C47 C46 C45 C44 -0.2(13) . . . . ?
C26 C25 C30 C29 -0.5(9) . . . . ?
C26 C27 C28 C29 -1.3(11) . . . . ?
C7 N3 C6 N2 -179.3(5) . . . . ?
C7 N3 C6 C5 -4.2(10) . . . . ?
C7 N3 C11 C12 -179.7(5) . . . . ?
C7 N3 C11 C10 1.3(8) . . . . ?
C43 C42 C47 C46 0.8(10) . . . . ?
C38 C37 C62 C41 -1.5(10) . . . . ?
C38 C39 C40 C41 -0.2(11) . . . . ?
C18 N6 C19 N4 175.6(6) . . . . ?
C18 N6 C19 C20 -17.2(11) . . . . ?
C18 N6 C14 C13 -178.3(5) . . . . ?
C18 N6 C14 C15 4.5(8) . . . . ?
C55 C54 C59 C58 0.9(10) . . . . ?
C59 C54 C55 C56 -1.5(10) . . . . ?
C59 C58 C57 C56 -1.9(12) . . . . ?
C27 C28 C29 C30 1.9(11) . . . . ?
C46 C45 C44 C43 0.2(12) . . . . ?
C48 P2 C42 C47 41.5(6) . . . . ?
C48 P2 C42 C43 -148.7(5) . . . . ?
C48 P2 C54 C55 85.7(6) . . . . ?
C48 P2 C54 C59 -88.4(5) . . . . ?
C48 C49 C50 C51 1.2(16) . . . . ?
C36 C31 C32 C33 0.2(11) . . . . ?
C15 C16 C17 C18 4.0(13) . . . . ?
C58 C57 C56 C55 1.3(12) . . . . ?
C32 C31 C36 C35 0.9(11) . . . . ?
C49 C48 C53 C52 3.8(15) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C50 C51 C52 C53 3(2) . . . . ?
C33 C34 C35 C36 -0.8(15) . . . . ?
C51 C52 C53 C48 -4.0(19) . . . . ?
C35 C34 C33 C32 1.9(13) . . . . ?
C53 C48 C49 C50 -2.5(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 -0.068 -0.068 0.000 668.2 159.9 '2 chloroform,6 water'
2 0.461 0.039 0.500 668.2 159.9 '2 chloroform,6 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 34.567
_oxdiff_exptl_absorpt_empirical_full_min 0.539
####################################################################### 
# 
# 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_L3
_database_code_depnum_ccdc_archive 'CCDC 2323104'
loop_
_audit_author_name
_audit_author_address
'Aditi Singh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-01-02 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2023-12-23
_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         'C24 H12 Br4 N6'
_chemical_formula_sum            'C24 H12 Br4 N6'
_chemical_formula_weight         704.04
_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'
Br Br -0.2901 2.4595 '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'

_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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   11.9288(5)
_cell_length_b                   6.8445(3)
_cell_length_c                   27.4989(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.376(4)
_cell_angle_gamma                90
_cell_volume                     2245.15(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    109.5(7)
_cell_measurement_theta_max      26.9290
_cell_measurement_theta_min      2.9560
_shelx_estimated_absorpt_T_max   0.342
_shelx_estimated_absorpt_T_min   0.266
_exptl_absorpt_coefficient_mu    7.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15984
_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 yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11788
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.963
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.5(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     41.99 187.19   0.60    2.00   6.61  -9.84 -31.50    --   242
  2  ω   -100.81  15.59   0.60    2.00    --   -9.84 -59.25  92.08  194
  3  φ     21.44 174.44   0.60    2.00  81.02  -9.84  31.50    --   255
;
_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      0.0469946000
_diffrn_orient_matrix_UB_12      -0.0618394000
_diffrn_orient_matrix_UB_13      0.0037906000
_diffrn_orient_matrix_UB_21      -0.0316567000
_diffrn_orient_matrix_UB_22      -0.0810104000
_diffrn_orient_matrix_UB_23      -0.0083803000
_diffrn_orient_matrix_UB_31      0.0180663000
_diffrn_orient_matrix_UB_32      0.0185812000
_diffrn_orient_matrix_UB_33      -0.0241024000
_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                1313
_reflns_number_total             1984
_reflns_odcompleteness_completeness 85.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.59
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.594
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.011
_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)+(0.1094P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C10(H10), C4(H4), C3(H3), C5(H5)
;
_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
Br2 Br 0.35183(8) 0.53035(14) 0.64553(3) 0.0308(4) Uani 1 1 d . . . . .
Br1 Br 0.40267(8) 0.04763(15) 0.77034(3) 0.0342(4) Uani 1 1 d . . . . .
N1 N 0.3965(6) -0.0155(11) 0.5496(3) 0.0256(18) Uani 1 1 d . . . . .
N2 N 0.3733(6) 0.0839(11) 0.6723(3) 0.0296(19) Uani 1 1 d . . . . .
N3 N 0.4551(6) 0.2735(11) 0.5796(3) 0.0276(18) Uani 1 1 d . . . . .
C9 C 0.2079(7) -0.0058(13) 0.6255(3) 0.026(2) Uani 1 1 d . . . . .
H9 H 0.172453 -0.020903 0.594682 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3205(8) 0.0300(13) 0.7111(3) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.3172(8) 0.0681(13) 0.6297(3) 0.028(2) Uani 1 1 d . . . . .
C7 C 0.3842(7) 0.1131(14) 0.5855(3) 0.029(2) Uani 1 1 d . . . . .
C11 C 0.2095(8) -0.0408(13) 0.7122(4) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.174332 -0.076484 0.741742 0.035 Uiso 1 1 calc R . . . .
C6 C 0.4667(8) 0.4547(13) 0.6030(3) 0.028(2) Uani 1 1 d . . . . .
C1 C 0.4796(8) 0.0540(14) 0.5210(3) 0.030(2) Uani 1 1 d . . . . .
C10 C 0.1543(8) -0.0554(14) 0.6676(3) 0.034(2) Uani 1 1 d . . . . .
H10 H 0.078990 -0.100160 0.666395 0.040 Uiso 1 1 calc R . . . .
C2 C 0.5216(7) 0.2313(14) 0.5385(3) 0.029(2) Uani 1 1 d . . . . .
C4 C 0.6235(8) 0.5281(15) 0.5510(4) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.684611 0.611856 0.543677 0.043 Uiso 1 1 calc R . . . .
C3 C 0.6067(7) 0.3622(14) 0.5252(3) 0.031(2) Uani 1 1 d . . . . .
H3 H 0.652582 0.334279 0.497981 0.037 Uiso 1 1 calc R . . . .
C5 C 0.5470(9) 0.5765(15) 0.5902(3) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.554818 0.697598 0.606714 0.045 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
Br2 C6 1.880(10) . ?
Br1 C12 1.901(9) . ?
N1 C7 1.332(12) . ?
N1 C1 1.357(11) . ?
N2 C12 1.296(11) . ?
N2 C8 1.351(12) . ?
N3 C7 1.396(12) . ?
N3 C6 1.403(11) . ?
N3 C2 1.416(11) . ?
C9 H9 0.9500 . ?
C9 C8 1.402(13) . ?
C9 C10 1.369(13) . ?
C12 C11 1.410(13) . ?
C8 C7 1.490(12) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(14) . ?
C6 C5 1.319(13) . ?
C1 C1 1.456(18) 5_656 ?
C1 C2 1.397(13) . ?
C10 H10 0.9500 . ?
C2 C3 1.403(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.353(14) . ?
C4 C5 1.454(14) . ?
C3 H3 0.9500 . ?
C5 H5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N1 C1 106.5(8) . . ?
C12 N2 C8 116.7(8) . . ?
C7 N3 C6 134.4(8) . . ?
C7 N3 C2 106.0(7) . . ?
C6 N3 C2 119.5(7) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
C10 C9 C8 117.3(9) . . ?
N2 C12 Br1 115.9(7) . . ?
N2 C12 C11 125.2(9) . . ?
C11 C12 Br1 118.9(7) . . ?
N2 C8 C9 123.7(8) . . ?
N2 C8 C7 115.1(8) . . ?
C9 C8 C7 120.8(8) . . ?
N1 C7 N3 111.3(8) . . ?
N1 C7 C8 122.0(9) . . ?
N3 C7 C8 125.9(8) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 C12 116.4(9) . . ?
C10 C11 H11 121.8 . . ?
N3 C6 Br2 117.2(6) . . ?
C5 C6 Br2 121.7(7) . . ?
C5 C6 N3 120.4(9) . . ?
N1 C1 C1 122.1(11) . 5_656 ?
N1 C1 C2 111.5(8) . . ?
C2 C1 C1 126.4(11) . 5_656 ?
C9 C10 C11 120.4(9) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C1 C2 N3 104.5(8) . . ?
C1 C2 C3 136.3(8) . . ?
C3 C2 N3 119.2(8) . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(9) . . ?
C5 C4 H4 120.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(9) . . ?
C4 C3 H3 119.9 . . ?
C6 C5 C4 121.0(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?

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
Br2 C6 C5 C4 -169.1(7) . . . . ?
Br1 C12 C11 C10 -178.4(7) . . . . ?
N1 C1 C2 N3 -2.4(10) . . . . ?
N1 C1 C2 C3 177.7(10) . . . . ?
N2 C12 C11 C10 1.0(14) . . . . ?
N2 C8 C7 N1 122.7(9) . . . . ?
N2 C8 C7 N3 -46.2(12) . . . . ?
N3 C6 C5 C4 1.2(14) . . . . ?
N3 C2 C3 C4 -1.0(14) . . . . ?
C9 C8 C7 N1 -50.5(13) . . . . ?
C9 C8 C7 N3 140.6(9) . . . . ?
C12 N2 C8 C9 -1.4(13) . . . . ?
C12 N2 C8 C7 -174.3(8) . . . . ?
C12 C11 C10 C9 1.1(13) . . . . ?
C8 N2 C12 Br1 178.5(6) . . . . ?
C8 N2 C12 C11 -0.8(13) . . . . ?
C8 C9 C10 C11 -3.0(14) . . . . ?
C7 N1 C1 C1 176.8(11) . . . 5_656 ?
C7 N1 C1 C2 -0.2(11) . . . . ?
C7 N3 C6 Br2 -12.1(13) . . . . ?
C7 N3 C6 C5 177.1(9) . . . . ?
C7 N3 C2 C1 4.0(9) . . . . ?
C7 N3 C2 C3 -176.1(8) . . . . ?
C6 N3 C7 N1 171.6(9) . . . . ?
C6 N3 C7 C8 -18.5(15) . . . . ?
C6 N3 C2 C1 -172.8(8) . . . . ?
C6 N3 C2 C3 7.1(12) . . . . ?
C1 N1 C7 N3 3.0(10) . . . . ?
C1 N1 C7 C8 -167.4(8) . . . . ?
C1 C1 C2 N3 -179.3(11) 5_656 . . . ?
C1 C1 C2 C3 1(2) 5_656 . . . ?
C1 C2 C3 C4 178.9(11) . . . . ?
C10 C9 C8 N2 3.3(14) . . . . ?
C10 C9 C8 C7 175.9(8) . . . . ?
C2 N3 C7 N1 -4.5(10) . . . . ?
C2 N3 C7 C8 165.5(8) . . . . ?
C2 N3 C6 Br2 163.6(6) . . . . ?
C2 N3 C6 C5 -7.2(13) . . . . ?
C3 C4 C5 C6 4.9(15) . . . . ?
C5 C4 C3 C2 -4.9(15) . . . . ?

_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 2.179
_oxdiff_exptl_absorpt_empirical_full_min 0.366
####################################################################### 
# 
# 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_[3]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2311899'
loop_
_audit_author_name
_audit_author_address
'Aditi Singh'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-01-02 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2023-12-29
_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         'C55 H40 Br3 N4 O2 P2 Ru, Cl O4, C H Cl3'
_chemical_formula_sum            'C56 H41 Br3 Cl4 N4 O6 P2 Ru'
_chemical_formula_weight         1410.47
_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'
Br Br -0.2901 2.4595 '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                   18.3915(2)
_cell_length_b                   14.4654(2)
_cell_length_c                   20.9301(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.8040(10)
_cell_angle_gamma                90
_cell_volume                     5469.55(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25603
_cell_measurement_temperature    111.5(7)
_cell_measurement_theta_max      29.6180
_cell_measurement_theta_min      1.7470
_shelx_estimated_absorpt_T_max   0.592
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    2.787
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64018
_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 yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            100107
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.721
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      111.5(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -97.38 124.62   0.60    2.00  83.51  -7.35  31.50    --   370
  2  ω    -98.32  18.08   0.60    2.00    --   -7.35 -59.25  20.08  194
  3  φ     38.27 221.87   0.60    2.00   9.10  -7.35 -31.50    --   306
  4  ω    -98.32  18.08   0.60    2.00    --   -7.35 -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_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0180726000
_diffrn_orient_matrix_UB_12      -0.0192665000
_diffrn_orient_matrix_UB_13      0.0239941000
_diffrn_orient_matrix_UB_21      -0.0001128000
_diffrn_orient_matrix_UB_22      0.0439755000
_diffrn_orient_matrix_UB_23      0.0149425000
_diffrn_orient_matrix_UB_31      -0.0348726000
_diffrn_orient_matrix_UB_32      0.0098255000
_diffrn_orient_matrix_UB_33      -0.0198029000
_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                8512
_reflns_number_total             9625
_reflns_odcompleteness_completeness 86.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.90
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9625
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0329
_refine_ls_restrained_S_all      1.018
_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)+(0.0411P)²+11.7615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0861
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C024(H024)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C36(H36), C38(H38), C39(H39), C12(H12), C13(H13), C32(H32),
 C26(H26), C34(H34), C22(H22), C35(H35), C54(H54), C11(H11), C48(H48), C21(H21),
  C30(H30), C33(H33), C29(H29), C50(H50), C20(H20), C47(H47), C28(H28),
 C53(H53), C6(H6), C23(H23), C15(H15), C4(H4), C44(H44), C27(H27), C51(H51),
 C40(H40), C52(H52), C5(H5), C42(H42), C17(H17), C46(H46), C45(H45), C16(H16),
 C41(H41)
;
_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 0.68633(2) 0.61525(2) 0.33737(2) 0.01220(7) Uani 1 1 d . . . . .
Br1 Br 0.73654(2) 0.17921(2) 0.32492(2) 0.03062(10) Uani 1 1 d . . . . .
Br3 Br 0.80277(2) 0.41194(3) 0.69680(2) 0.03151(10) Uani 1 1 d . . . . .
Br2 Br 0.96133(2) 0.29590(3) 0.27860(2) 0.04180(12) Uani 1 1 d . . . . .
P1 P 0.81233(4) 0.65609(5) 0.35618(4) 0.01251(16) Uani 1 1 d . . . . .
P2 P 0.55978(4) 0.57346(6) 0.31170(4) 0.01631(17) Uani 1 1 d . . . . .
Cl1 Cl 0.70773(5) -0.08669(6) 0.54115(4) 0.0287(2) Uani 1 1 d . . . . .
Cl08 Cl 0.93367(7) 0.24735(8) 0.57642(6) 0.0527(3) Uani 1 1 d . . . . .
Cl09 Cl 0.90851(7) 0.05993(8) 0.53194(6) 0.0541(3) Uani 1 1 d . . . . .
Cl0A Cl 0.94312(10) 0.20157(13) 0.44433(6) 0.0891(6) Uani 1 1 d . . . . .
O1 O 0.68343(11) 0.62951(14) 0.44190(10) 0.0165(5) Uani 1 1 d . . . . .
O2 O 0.64192(14) 0.79881(17) 0.27559(13) 0.0298(6) Uani 1 1 d . . . . .
N1 N 0.71461(13) 0.48210(17) 0.38030(12) 0.0137(5) Uani 1 1 d . . . . .
N3 N 0.83165(15) 0.35530(19) 0.31083(13) 0.0202(6) Uani 1 1 d . . . . .
N2 N 0.73069(14) 0.33439(18) 0.40583(13) 0.0169(6) Uani 1 1 d . . . . .
N4 N 0.74079(15) 0.50131(19) 0.58489(13) 0.0196(6) Uani 1 1 d . . . . .
O4 O 0.65654(16) -0.13570(19) 0.49303(14) 0.0426(7) Uani 1 1 d . . . . .
O6 O 0.70045(15) -0.11495(19) 0.60542(13) 0.0351(6) Uani 1 1 d . . . . .
C9 C 0.76173(17) 0.3888(2) 0.29843(15) 0.0165(6) Uani 1 1 d . . . . .
O5 O 0.6945(2) 0.00997(19) 0.53477(15) 0.0570(10) Uani 1 1 d . . . . .
C31 C 0.86717(17) 0.6137(2) 0.29804(16) 0.0162(6) Uani 1 1 d . . . . .
C8 C 0.73070(17) 0.4012(2) 0.35827(15) 0.0159(6) Uani 1 1 d . . . . .
C19 C 0.83144(17) 0.7802(2) 0.35582(15) 0.0158(6) Uani 1 1 d . . . . .
C1 C 0.69781(16) 0.5587(2) 0.47653(15) 0.0159(6) Uani 1 1 d . . . . .
C14 C 0.70832(17) 0.5716(2) 0.54838(16) 0.0183(7) Uani 1 1 d . . . . .
C2 C 0.70773(17) 0.4724(2) 0.44457(15) 0.0156(6) Uani 1 1 d . . . . .
C24 C 0.88953(18) 0.8145(2) 0.32872(16) 0.0217(7) Uani 1 1 d . . . . .
H24 H 0.919124 0.773358 0.309157 0.026 Uiso 1 1 calc R . . . .
C55 C 0.65945(17) 0.7284(2) 0.30082(16) 0.0202(7) Uani 1 1 d . . . . .
C36 C 0.94019(17) 0.5839(2) 0.31608(17) 0.0205(7) Uani 1 1 d . . . . .
H36 H 0.961503 0.576568 0.360774 0.025 Uiso 1 1 calc R . . . .
C43 C 0.53848(17) 0.4667(2) 0.35098(17) 0.0216(7) Uani 1 1 d . . . . .
C25 C 0.85978(16) 0.6185(2) 0.43679(15) 0.0172(7) Uani 1 1 d . . . . .
C38 C 0.53322(18) 0.7255(2) 0.38688(17) 0.0217(7) Uani 1 1 d . . . . .
H38 H 0.584814 0.722411 0.403900 0.026 Uiso 1 1 calc R . . . .
O3 O 0.78232(18) -0.1070(3) 0.53282(15) 0.0634(10) Uani 1 1 d . . . . .
C39 C 0.49046(19) 0.7938(2) 0.40880(18) 0.0250(8) Uani 1 1 d . . . . .
H39 H 0.512859 0.836695 0.440893 0.030 Uiso 1 1 calc R . . . .
C49 C 0.51884(18) 0.5525(2) 0.22613(16) 0.0213(7) Uani 1 1 d . . . . .
C7 C 0.7345(2) 0.2386(2) 0.40340(17) 0.0238(7) Uani 1 1 d . . . . .
C12 C 0.7637(2) 0.4092(2) 0.18620(16) 0.0252(8) Uani 1 1 d . . . . .
H12 H 0.741090 0.428368 0.143717 0.030 Uiso 1 1 calc R . . . .
C13 C 0.72560(19) 0.4162(2) 0.23752(16) 0.0200(7) Uani 1 1 d . . . . .
H13 H 0.676331 0.439054 0.230845 0.024 Uiso 1 1 calc R . . . .
C37 C 0.50078(17) 0.6612(2) 0.33990(17) 0.0204(7) Uani 1 1 d . . . . .
C3 C 0.71676(18) 0.3788(2) 0.46204(16) 0.0183(7) Uani 1 1 d . . . . .
C32 C 0.83723(19) 0.6238(2) 0.23224(16) 0.0226(7) Uani 1 1 d . . . . .
H32 H 0.787077 0.642300 0.219264 0.027 Uiso 1 1 calc R . . . .
C10 C 0.8647(2) 0.3477(2) 0.26039(17) 0.0253(8) Uani 1 1 d . . . . .
C26 C 0.86645(18) 0.6784(3) 0.48957(16) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.851443 0.741003 0.482819 0.029 Uiso 1 1 calc R . . . .
C34 C 0.95224(19) 0.5775(2) 0.20394(18) 0.0251(8) Uani 1 1 d . . . . .
H34 H 0.981515 0.565719 0.171939 0.030 Uiso 1 1 calc R . . . .
C22 C 0.8622(2) 0.9689(2) 0.35905(18) 0.0286(8) Uani 1 1 d . . . . .
H22 H 0.872550 1.033256 0.360240 0.034 Uiso 1 1 calc R . . . .
C35 C 0.98171(19) 0.5651(2) 0.26879(18) 0.0261(8) Uani 1 1 d . . . . .
H35 H 1.031091 0.543451 0.281294 0.031 Uiso 1 1 calc R . . . .
C54 C 0.5545(2) 0.5844(2) 0.17686(17) 0.0251(8) Uani 1 1 d . . . . .
H54 H 0.600592 0.615656 0.187986 0.030 Uiso 1 1 calc R . . . .
C11 C 0.8347(2) 0.3740(2) 0.19765(17) 0.0262(8) Uani 1 1 d . . . . .
H11 H 0.861946 0.368172 0.163541 0.031 Uiso 1 1 calc R . . . .
C48 C 0.55343(18) 0.3814(2) 0.32493(18) 0.0244(8) Uani 1 1 d . . . . .
H48 H 0.568995 0.379244 0.284166 0.029 Uiso 1 1 calc R . . . .
C21 C 0.8050(2) 0.9351(2) 0.38607(18) 0.0288(8) Uani 1 1 d . . . . .
H21 H 0.776063 0.976645 0.406063 0.035 Uiso 1 1 calc R . . . .
C30 C 0.88106(17) 0.5263(2) 0.44753(17) 0.0233(7) Uani 1 1 d . . . . .
H30 H 0.876045 0.484379 0.412059 0.028 Uiso 1 1 calc R . . . .
C33 C 0.87989(19) 0.6070(2) 0.18549(17) 0.0260(8) Uani 1 1 d . . . . .
H33 H 0.859406 0.615833 0.140764 0.031 Uiso 1 1 calc R . . . .
C29 C 0.90971(19) 0.4960(3) 0.5105(2) 0.0336(9) Uani 1 1 d . . . . .
H29 H 0.924477 0.433373 0.517765 0.040 Uiso 1 1 calc R . . . .
C50 C 0.45194(19) 0.5047(2) 0.20883(19) 0.0273(8) Uani 1 1 d . . . . .
H50 H 0.428146 0.479995 0.241616 0.033 Uiso 1 1 calc R . . . .
C20 C 0.78887(19) 0.8415(2) 0.38464(16) 0.0231(7) Uani 1 1 d . . . . .
H20 H 0.748917 0.819244 0.403237 0.028 Uiso 1 1 calc R . . . .
C47 C 0.5458(2) 0.2997(3) 0.35798(19) 0.0310(9) Uani 1 1 d . . . . .
H47 H 0.556438 0.242144 0.339890 0.037 Uiso 1 1 calc R . . . .
C28 C 0.9167(2) 0.5567(3) 0.56221(19) 0.0363(10) Uani 1 1 d . . . . .
H28 H 0.936635 0.535691 0.604917 0.044 Uiso 1 1 calc R . . . .
C53 C 0.5230(2) 0.5707(3) 0.11176(18) 0.0300(8) Uani 1 1 d . . . . .
H53 H 0.547760 0.591669 0.078470 0.036 Uiso 1 1 calc R . . . .
C6 C 0.7307(2) 0.1881(2) 0.45697(18) 0.0299(8) Uani 1 1 d . . . . .
H6 H 0.734533 0.122690 0.455611 0.036 Uiso 1 1 calc R . . . .
C18 C 0.75460(19) 0.5139(2) 0.64816(16) 0.0236(7) Uani 1 1 d . . . . .
C23 C 0.9045(2) 0.9086(2) 0.33012(18) 0.0285(8) Uani 1 1 d . . . . .
H23 H 0.943881 0.931565 0.311133 0.034 Uiso 1 1 calc R . . . .
C15 C 0.6903(2) 0.6541(2) 0.57434(17) 0.0273(8) Uani 1 1 d . . . . .
H15 H 0.668415 0.702969 0.546980 0.033 Uiso 1 1 calc R . . . .
C4 C 0.7121(2) 0.3245(2) 0.51715(17) 0.0269(8) Uani 1 1 d . . . . .
H4 H 0.702681 0.352898 0.555710 0.032 Uiso 1 1 calc R . . . .
C44 C 0.5141(2) 0.4678(3) 0.4098(2) 0.0384(10) Uani 1 1 d . . . . .
H44 H 0.502471 0.524844 0.427925 0.046 Uiso 1 1 calc R . . . .
C27 C 0.8949(2) 0.6473(3) 0.55218(18) 0.0343(9) Uani 1 1 d . . . . .
H27 H 0.899315 0.688653 0.587962 0.041 Uiso 1 1 calc R . . . .
C51 C 0.4203(2) 0.4933(3) 0.14351(19) 0.0317(9) Uani 1 1 d . . . . .
H51 H 0.374126 0.462466 0.131954 0.038 Uiso 1 1 calc R . . . .
C40 C 0.4160(2) 0.7991(3) 0.3841(2) 0.0317(9) Uani 1 1 d . . . . .
H40 H 0.387078 0.846619 0.398253 0.038 Uiso 1 1 calc R . . . .
C52 C 0.4550(2) 0.5261(3) 0.09582(19) 0.0324(9) Uani 1 1 d . . . . .
H52 H 0.432474 0.518391 0.051441 0.039 Uiso 1 1 calc R . . . .
C5 C 0.7210(2) 0.2321(3) 0.51485(18) 0.0334(9) Uani 1 1 d . . . . .
H5 H 0.720834 0.196143 0.552799 0.040 Uiso 1 1 calc R . . . .
C42 C 0.4248(2) 0.6669(3) 0.3167(2) 0.0356(10) Uani 1 1 d . . . . .
H42 H 0.401294 0.623283 0.285622 0.043 Uiso 1 1 calc R . . . .
C17 C 0.7384(2) 0.5927(3) 0.68014(18) 0.0320(9) Uani 1 1 d . . . . .
H17 H 0.749550 0.597540 0.726208 0.038 Uiso 1 1 calc R . . . .
C46 C 0.5229(3) 0.3020(3) 0.4167(2) 0.0433(11) Uani 1 1 d . . . . .
H46 H 0.518324 0.246238 0.439624 0.052 Uiso 1 1 calc R . . . .
C45 C 0.5066(3) 0.3852(3) 0.4422(2) 0.0524(13) Uani 1 1 d . . . . .
H45 H 0.489952 0.386576 0.482565 0.063 Uiso 1 1 calc R . . . .
C16 C 0.7049(2) 0.6641(3) 0.64137(19) 0.0356(9) Uani 1 1 d . . . . .
H16 H 0.692039 0.719717 0.660659 0.043 Uiso 1 1 calc R . . . .
C41 C 0.3832(2) 0.7357(3) 0.3388(2) 0.0406(10) Uani 1 1 d . . . . .
H41 H 0.331499 0.739076 0.322421 0.049 Uiso 1 1 calc R . . . .
C024 C 0.9593(3) 0.1620(4) 0.5251(2) 0.0518(13) Uani 1 1 d . . . . .
H024 H 1.013301 0.148563 0.539062 0.062 Uiso 1 1 calc R . . . .
H H 0.6926(17) 0.592(2) 0.2627(15) 0.011(8) Uiso 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 P1 2.3520(8) . ?
Ru1 P2 2.3670(8) . ?
Ru1 O1 2.208(2) . ?
Ru1 N1 2.148(3) . ?
Ru1 C55 1.836(3) . ?
Ru1 H 1.62(3) . ?
Br1 C7 1.860(3) . ?
Br3 C18 1.913(3) . ?
Br2 C10 1.901(4) . ?
P1 C31 1.826(3) . ?
P1 C19 1.829(3) . ?
P1 C25 1.831(3) . ?
P2 C43 1.826(3) . ?
P2 C49 1.833(3) . ?
P2 C37 1.837(3) . ?
Cl1 O4 1.431(3) . ?
Cl1 O6 1.436(3) . ?
Cl1 O5 1.421(3) . ?
Cl1 O3 1.445(3) . ?
Cl08 C024 1.757(5) . ?
Cl09 C024 1.768(5) . ?
Cl0A C024 1.757(5) . ?
O1 C1 1.254(4) . ?
O2 C55 1.164(4) . ?
N1 C8 1.311(4) . ?
N1 C2 1.382(4) . ?
N3 C9 1.353(4) . ?
N3 C10 1.317(4) . ?
N2 C8 1.388(4) . ?
N2 C7 1.389(4) . ?
N2 C3 1.405(4) . ?
N4 C14 1.342(4) . ?
N4 C18 1.314(4) . ?
C9 C8 1.481(4) . ?
C9 C13 1.381(5) . ?
C31 C36 1.393(4) . ?
C31 C32 1.392(5) . ?
C19 C24 1.392(5) . ?
C19 C20 1.393(5) . ?
C1 C14 1.492(4) . ?
C1 C2 1.444(4) . ?
C14 C15 1.378(5) . ?
C2 C3 1.405(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.386(5) . ?
C43 C48 1.397(5) . ?
C43 C44 1.386(5) . ?
C25 C26 1.390(5) . ?
C25 C30 1.396(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(5) . ?
C38 C37 1.403(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.373(5) . ?
C49 C54 1.400(5) . ?
C49 C50 1.399(5) . ?
C7 C6 1.351(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(5) . ?
C12 C11 1.379(5) . ?
C13 H13 0.9500 . ?
C37 C42 1.393(5) . ?
C3 C4 1.411(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(5) . ?
C10 C11 1.379(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(5) . ?
C34 C33 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.373(5) . ?
C22 C23 1.382(5) . ?
C35 H35 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.391(5) . ?
C11 H11 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(5) . ?
C30 H30 0.9500 . ?
C30 C29 1.395(5) . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.381(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(5) . ?
C20 H20 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.373(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.376(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.392(6) . ?
C6 H6 0.9500 . ?
C6 C5 1.408(5) . ?
C18 C17 1.382(5) . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.349(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(6) . ?
C27 H27 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.366(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.374(6) . ?
C52 H52 0.9500 . ?
C5 H5 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.386(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.373(6) . ?
C45 H45 0.9500 . ?
C16 H16 0.9500 . ?
C41 H41 0.9500 . ?
C024 H024 1.0000 . ?

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
P1 Ru1 P2 176.55(3) . . ?
P1 Ru1 H 88.1(11) . . ?
P2 Ru1 H 88.5(11) . . ?
O1 Ru1 P1 90.96(6) . . ?
O1 Ru1 P2 92.49(6) . . ?
O1 Ru1 H 172.9(11) . . ?
N1 Ru1 P1 90.09(7) . . ?
N1 Ru1 P2 90.95(7) . . ?
N1 Ru1 O1 73.63(9) . . ?
N1 Ru1 H 99.3(11) . . ?
C55 Ru1 P1 91.47(10) . . ?
C55 Ru1 P2 87.51(10) . . ?
C55 Ru1 O1 105.96(12) . . ?
C55 Ru1 N1 178.40(12) . . ?
C55 Ru1 H 81.1(11) . . ?
C31 P1 Ru1 117.00(10) . . ?
C31 P1 C19 101.32(14) . . ?
C31 P1 C25 106.69(15) . . ?
C19 P1 Ru1 115.45(10) . . ?
C19 P1 C25 103.66(14) . . ?
C25 P1 Ru1 111.36(10) . . ?
C43 P2 Ru1 113.49(11) . . ?
C43 P2 C49 102.52(15) . . ?
C43 P2 C37 104.47(15) . . ?
C49 P2 Ru1 118.05(12) . . ?
C49 P2 C37 105.59(15) . . ?
C37 P2 Ru1 111.44(11) . . ?
O4 Cl1 O6 110.72(18) . . ?
O4 Cl1 O3 109.2(2) . . ?
O6 Cl1 O3 108.20(19) . . ?
O5 Cl1 O4 110.04(18) . . ?
O5 Cl1 O6 108.88(19) . . ?
O5 Cl1 O3 109.8(2) . . ?
C1 O1 Ru1 117.04(19) . . ?
C8 N1 Ru1 134.9(2) . . ?
C8 N1 C2 108.7(3) . . ?
C2 N1 Ru1 116.0(2) . . ?
C10 N3 C9 116.1(3) . . ?
C8 N2 C3 107.9(3) . . ?
C7 N2 C8 131.5(3) . . ?
C7 N2 C3 120.3(3) . . ?
C18 N4 C14 116.7(3) . . ?
N3 C9 C8 112.6(3) . . ?
N3 C9 C13 123.7(3) . . ?
C13 C9 C8 123.4(3) . . ?
C36 C31 P1 123.2(3) . . ?
C32 C31 P1 117.3(2) . . ?
C32 C31 C36 118.9(3) . . ?
N1 C8 N2 109.8(3) . . ?
N1 C8 C9 123.6(3) . . ?
N2 C8 C9 125.0(3) . . ?
C24 C19 P1 121.0(2) . . ?
C24 C19 C20 119.0(3) . . ?
C20 C19 P1 119.9(2) . . ?
O1 C1 C14 117.0(3) . . ?
O1 C1 C2 118.0(3) . . ?
C2 C1 C14 124.8(3) . . ?
N4 C14 C1 116.1(3) . . ?
N4 C14 C15 123.1(3) . . ?
C15 C14 C1 120.7(3) . . ?
N1 C2 C1 114.0(3) . . ?
N1 C2 C3 108.9(3) . . ?
C3 C2 C1 137.1(3) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
O2 C55 Ru1 177.7(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36 120.0 . . ?
C48 C43 P2 119.8(3) . . ?
C44 C43 P2 121.5(3) . . ?
C44 C43 C48 118.4(3) . . ?
C26 C25 P1 120.2(3) . . ?
C26 C25 C30 119.1(3) . . ?
C30 C25 P1 120.2(3) . . ?
C39 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C54 C49 P2 120.1(3) . . ?
C50 C49 P2 121.0(3) . . ?
C50 C49 C54 118.9(3) . . ?
N2 C7 Br1 120.2(2) . . ?
C6 C7 Br1 119.7(3) . . ?
C6 C7 N2 119.9(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.3(3) . . ?
C9 C13 C12 117.8(3) . . ?
C9 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C38 C37 P2 118.9(2) . . ?
C42 C37 P2 122.9(3) . . ?
C42 C37 C38 118.2(3) . . ?
N2 C3 C2 104.7(3) . . ?
N2 C3 C4 118.6(3) . . ?
C2 C3 C4 136.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
N3 C10 Br2 115.2(3) . . ?
N3 C10 C11 125.3(3) . . ?
C11 C10 Br2 119.5(3) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.5(3) . . ?
C23 C22 H22 120.2 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(3) . . ?
C34 C35 H35 119.6 . . ?
C49 C54 H54 119.7 . . ?
C53 C54 C49 120.5(3) . . ?
C53 C54 H54 119.7 . . ?
C12 C11 C10 117.6(3) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C20 C21 H21 119.5 . . ?
C25 C30 H30 120.1 . . ?
C25 C30 C29 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.9 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.9(4) . . ?
C51 C50 H50 120.1 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 H47 119.9 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.3(3) . . ?
C27 C28 H28 119.9 . . ?
C54 C53 H53 120.3 . . ?
C54 C53 C52 119.4(4) . . ?
C52 C53 H53 120.3 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
N4 C18 Br3 114.3(3) . . ?
N4 C18 C17 125.8(3) . . ?
C17 C18 Br3 119.9(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C14 C15 H15 120.9 . . ?
C14 C15 C16 118.3(3) . . ?
C16 C15 H15 120.9 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.1(4) . . ?
C45 C44 H44 119.9 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.7(3) . . ?
C52 C51 H51 119.6 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C53 C52 H52 119.7 . . ?
C51 C52 C53 120.5(3) . . ?
C51 C52 H52 119.7 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C37 C42 H42 119.8 . . ?
C41 C42 C37 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C18 C17 H17 121.8 . . ?
C18 C17 C16 116.3(3) . . ?
C16 C17 H17 121.8 . . ?
C47 C46 H46 120.1 . . ?
C47 C46 C45 119.7(4) . . ?
C45 C46 H46 120.1 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.8(4) . . ?
C46 C45 H45 119.6 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C40 C41 C42 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
Cl08 C024 Cl09 109.3(3) . . ?
Cl08 C024 Cl0A 110.1(3) . . ?
Cl08 C024 H024 108.9 . . ?
Cl09 C024 H024 108.9 . . ?
Cl0A C024 Cl09 110.7(2) . . ?
Cl0A C024 H024 108.9 . . ?

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 P1 C31 C36 -142.1(2) . . . . ?
Ru1 P1 C31 C32 46.8(3) . . . . ?
Ru1 P1 C19 C24 -141.7(2) . . . . ?
Ru1 P1 C19 C20 40.2(3) . . . . ?
Ru1 P1 C25 C26 -93.1(3) . . . . ?
Ru1 P1 C25 C30 78.7(3) . . . . ?
Ru1 P2 C43 C48 -79.8(3) . . . . ?
Ru1 P2 C43 C44 94.1(3) . . . . ?
Ru1 P2 C49 C54 -17.1(3) . . . . ?
Ru1 P2 C49 C50 162.8(2) . . . . ?
Ru1 P2 C37 C38 -17.7(3) . . . . ?
Ru1 P2 C37 C42 162.4(3) . . . . ?
Ru1 O1 C1 C14 170.0(2) . . . . ?
Ru1 O1 C1 C2 -6.0(3) . . . . ?
Ru1 N1 C8 N2 -168.5(2) . . . . ?
Ru1 N1 C8 C9 25.1(5) . . . . ?
Ru1 N1 C2 C1 -12.5(3) . . . . ?
Ru1 N1 C2 C3 170.8(2) . . . . ?
Br1 C7 C6 C5 -173.1(3) . . . . ?
Br3 C18 C17 C16 178.7(3) . . . . ?
Br2 C10 C11 C12 178.4(3) . . . . ?
P1 C31 C36 C35 -170.8(3) . . . . ?
P1 C31 C32 C33 169.7(3) . . . . ?
P1 C19 C24 C23 -178.5(3) . . . . ?
P1 C19 C20 C21 178.0(3) . . . . ?
P1 C25 C26 C27 172.8(3) . . . . ?
P1 C25 C30 C29 -172.9(3) . . . . ?
P2 C43 C48 C47 172.5(3) . . . . ?
P2 C43 C44 C45 -172.5(4) . . . . ?
P2 C49 C54 C53 -178.5(3) . . . . ?
P2 C49 C50 C51 177.1(3) . . . . ?
P2 C37 C42 C41 -178.7(3) . . . . ?
O1 C1 C14 N4 -164.4(3) . . . . ?
O1 C1 C14 C15 11.0(4) . . . . ?
O1 C1 C2 N1 12.3(4) . . . . ?
O1 C1 C2 C3 -172.4(3) . . . . ?
N1 C2 C3 N2 1.2(3) . . . . ?
N1 C2 C3 C4 -175.6(4) . . . . ?
N3 C9 C8 N1 113.6(3) . . . . ?
N3 C9 C8 N2 -50.6(4) . . . . ?
N3 C9 C13 C12 -0.3(5) . . . . ?
N3 C10 C11 C12 -1.6(6) . . . . ?
N2 C7 C6 C5 1.6(6) . . . . ?
N2 C3 C4 C5 0.1(5) . . . . ?
N4 C14 C15 C16 -1.5(5) . . . . ?
N4 C18 C17 C16 -0.3(6) . . . . ?
C9 N3 C10 Br2 -177.6(2) . . . . ?
C9 N3 C10 C11 2.4(5) . . . . ?
C31 P1 C19 C24 -14.3(3) . . . . ?
C31 P1 C19 C20 167.6(3) . . . . ?
C31 P1 C25 C26 138.1(3) . . . . ?
C31 P1 C25 C30 -50.1(3) . . . . ?
C31 C36 C35 C34 1.5(5) . . . . ?
C31 C32 C33 C34 1.9(5) . . . . ?
C8 N1 C2 C1 173.7(3) . . . . ?
C8 N1 C2 C3 -2.9(3) . . . . ?
C8 N2 C7 Br1 -2.9(5) . . . . ?
C8 N2 C7 C6 -177.5(3) . . . . ?
C8 N2 C3 C2 0.9(3) . . . . ?
C8 N2 C3 C4 178.4(3) . . . . ?
C8 C9 C13 C12 173.7(3) . . . . ?
C19 P1 C31 C36 91.4(3) . . . . ?
C19 P1 C31 C32 -79.7(3) . . . . ?
C19 P1 C25 C26 31.7(3) . . . . ?
C19 P1 C25 C30 -156.6(3) . . . . ?
C19 C24 C23 C22 0.6(5) . . . . ?
C1 C14 C15 C16 -176.5(3) . . . . ?
C1 C2 C3 N2 -174.4(3) . . . . ?
C1 C2 C3 C4 8.9(7) . . . . ?
C14 N4 C18 Br3 -178.7(2) . . . . ?
C14 N4 C18 C17 0.3(5) . . . . ?
C14 C1 C2 N1 -163.4(3) . . . . ?
C14 C1 C2 C3 11.9(6) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C2 N1 C8 N2 3.5(3) . . . . ?
C2 N1 C8 C9 -162.8(3) . . . . ?
C2 C1 C14 N4 11.3(4) . . . . ?
C2 C1 C14 C15 -173.3(3) . . . . ?
C2 C3 C4 C5 176.5(4) . . . . ?
C24 C19 C20 C21 -0.2(5) . . . . ?
C36 C31 C32 C33 -1.8(5) . . . . ?
C43 P2 C49 C54 -142.6(3) . . . . ?
C43 P2 C49 C50 37.3(3) . . . . ?
C43 P2 C37 C38 105.3(3) . . . . ?
C43 P2 C37 C42 -74.7(3) . . . . ?
C43 C48 C47 C46 0.4(6) . . . . ?
C43 C44 C45 C46 -0.2(7) . . . . ?
C25 P1 C31 C36 -16.7(3) . . . . ?
C25 P1 C31 C32 172.2(3) . . . . ?
C25 P1 C19 C24 96.2(3) . . . . ?
C25 P1 C19 C20 -81.9(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C30 C29 C28 0.4(5) . . . . ?
C38 C39 C40 C41 1.5(6) . . . . ?
C38 C37 C42 C41 1.4(6) . . . . ?
C39 C38 C37 P2 179.1(3) . . . . ?
C39 C38 C37 C42 -1.0(5) . . . . ?
C39 C40 C41 C42 -1.1(7) . . . . ?
C49 P2 C43 C48 48.6(3) . . . . ?
C49 P2 C43 C44 -137.5(3) . . . . ?
C49 P2 C37 C38 -147.0(3) . . . . ?
C49 P2 C37 C42 33.1(4) . . . . ?
C49 C54 C53 C52 0.9(5) . . . . ?
C49 C50 C51 C52 1.9(5) . . . . ?
C7 N2 C8 N1 170.2(3) . . . . ?
C7 N2 C8 C9 -23.7(5) . . . . ?
C7 N2 C3 C2 -173.0(3) . . . . ?
C7 N2 C3 C4 4.5(5) . . . . ?
C7 C6 C5 C4 3.0(6) . . . . ?
C13 C9 C8 N1 -61.0(4) . . . . ?
C13 C9 C8 N2 134.8(3) . . . . ?
C13 C12 C11 C10 -0.3(5) . . . . ?
C37 P2 C43 C48 158.6(3) . . . . ?
C37 P2 C43 C44 -27.5(3) . . . . ?
C37 P2 C49 C54 108.2(3) . . . . ?
C37 P2 C49 C50 -71.8(3) . . . . ?
C37 C38 C39 C40 -0.5(5) . . . . ?
C37 C42 C41 C40 -0.4(7) . . . . ?
C3 N2 C8 N1 -2.8(3) . . . . ?
C3 N2 C8 C9 163.3(3) . . . . ?
C3 N2 C7 Br1 169.4(2) . . . . ?
C3 N2 C7 C6 -5.3(5) . . . . ?
C3 C4 C5 C6 -3.8(6) . . . . ?
C32 C31 C36 C35 0.1(5) . . . . ?
C10 N3 C9 C8 -176.0(3) . . . . ?
C10 N3 C9 C13 -1.4(5) . . . . ?
C26 C25 C30 C29 -1.1(5) . . . . ?
C22 C21 C20 C19 0.5(5) . . . . ?
C35 C34 C33 C32 -0.2(5) . . . . ?
C54 C49 C50 C51 -3.0(5) . . . . ?
C54 C53 C52 C51 -2.1(6) . . . . ?
C11 C12 C13 C9 1.2(5) . . . . ?
C48 C43 C44 C45 1.5(6) . . . . ?
C48 C47 C46 C45 0.9(7) . . . . ?
C21 C22 C23 C24 -0.4(6) . . . . ?
C30 C25 C26 C27 0.9(5) . . . . ?
C30 C29 C28 C27 0.5(6) . . . . ?
C33 C34 C35 C36 -1.4(5) . . . . ?
C29 C28 C27 C26 -0.7(6) . . . . ?
C50 C49 C54 C53 1.6(5) . . . . ?
C50 C51 C52 C53 0.6(6) . . . . ?
C20 C19 C24 C23 -0.4(5) . . . . ?
C47 C46 C45 C44 -1.0(8) . . . . ?
C18 N4 C14 C1 175.9(3) . . . . ?
C18 N4 C14 C15 0.6(5) . . . . ?
C18 C17 C16 C15 -0.6(6) . . . . ?
C23 C22 C21 C20 -0.2(6) . . . . ?
C44 C43 C48 C47 -1.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.779
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2311898'
loop_
_audit_author_name
_audit_author_address
'Mitrali Biswas'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;
_audit_creation_date             2024-01-02
_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         'C58 H49 N4 O2 P2 Ru, Cl O4'
_chemical_formula_sum            'C58 H49 Cl N4 O6 P2 Ru'
_chemical_formula_weight         1096.47
_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      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                   15.6010(2)
_cell_length_b                   21.1050(3)
_cell_length_c                   22.1703(3)
_cell_angle_alpha                110.1520(10)
_cell_angle_beta                 101.1340(10)
_cell_angle_gamma                99.6610(10)
_cell_volume                     6502.66(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41333
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      23.8890
_cell_measurement_theta_min      1.7840
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.817
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61807
_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 reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.48
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            303607
_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         1.733
_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   9.47   0.80    2.00   6.61  -9.84 -31.50    --   449
  2  ω    -60.89  -0.09   0.80    2.00    --  -14.77  94.56 -34.84   76
  3  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56 145.16   82
  4  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25 -51.92  145
  5  φ    -10.27 348.93   0.80    2.00  81.02  -9.84  31.50    --   449
  6  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56  73.16   82
  7  ω    -65.46   0.14   0.80    2.00    --  -19.34  94.56   1.16   82
  8  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25  92.08  145
  9  φ   -340.02  19.18   0.80    2.00  15.81  -9.84 -59.25    --   449
 10  ω   -100.81  15.19   0.80    2.00    --   -9.84 -59.25-123.92  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      -0.0082958000
_diffrn_orient_matrix_UB_12      -0.0296302000
_diffrn_orient_matrix_UB_13      0.0083062000
_diffrn_orient_matrix_UB_21      0.0093242000
_diffrn_orient_matrix_UB_22      0.0221891000
_diffrn_orient_matrix_UB_23      0.0341147000
_diffrn_orient_matrix_UB_31      -0.0462599000
_diffrn_orient_matrix_UB_32      0.0000316000
_diffrn_orient_matrix_UB_33      -0.0045562000
_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                16302
_reflns_number_total             22925
_reflns_odcompleteness_completeness 79.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.95
_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         0.926
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         22925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²+9.2073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C53(H53), C41(H41), C83(H83), C95(H95), C60(H60), C97(H97), C54(H54),
 C57(H57), C39(H39), C101(H101), C10(H10), C98(H98), C47(H47), C99(H99),
 C110(H110), C75(H75), C4(H4), C3(H3), C51(H51), C103(H103), C85(H85), C73(H73),
  C35(H35), C113(H113), C23(H23), C48(H48), C100(H100), C109(H109), C32(H32),
 C112(H112), C27(H27), C42(H42), C79(H79), C74(H74), C91(H91), C43(H43),
 C107(H107), C29(H29), C94(H94), C82(H82), C24(H24), C38(H38), C86(H86),
 C31(H31), C25(H25), C111(H111), C89(H89), C55(H55), C45(H45), C26(H26),
 C50(H50), C56(H56), C80(H80), C93(H93), C33(H33), C49(H49), C104(H104),
 C44(H44), C87(H87), C11(H11), C88(H88), C92(H92), C106(H106), C37(H37),
 C36(H36), C61(H61), C12(H12), C105(H105), C81(H81), C17(H17), C19(H19),
 C30(H30), C18(H18), C62(H62), C67(H67), C69(H69), C68(H68)
2.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C77(H77A,H77B,H77C), C14(H14A,H14B,H14C), C64(H64A,H64B,
 H64C), C21(H21A,H21B,H21C), C71(H71A,H71B,H71C)
;
_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 0.65712(2) 0.89729(2) 0.68179(2) 0.03357(9) Uani 1 1 d . . . . .
Ru2 Ru 0.82240(2) 0.19022(2) 0.26953(2) 0.03770(10) Uani 1 1 d . . . . .
P2 P 0.72759(6) 0.94714(5) 0.79768(5) 0.0327(2) Uani 1 1 d . . . . .
P1 P 0.59166(7) 0.83881(5) 0.56594(5) 0.0344(2) Uani 1 1 d . . . . .
P005 P 0.75559(7) 0.13547(5) 0.15358(5) 0.0383(2) Uani 1 1 d . . . . .
P006 P 0.89290(7) 0.23716(5) 0.38525(5) 0.0372(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28884(9) 0.44502(7) 0.30603(7) 0.0659(3) Uani 1 1 d . . . . .
Cl1 Cl 1.12078(8) 1.16722(7) 0.72260(7) 0.0675(3) Uani 1 1 d . . . . .
O1 O 0.59361(17) 0.98113(13) 0.68627(13) 0.0386(6) Uani 1 1 d . . . . .
O7 O 0.76356(18) 0.27643(13) 0.27575(13) 0.0412(6) Uani 1 1 d . . . . .
O2 O 0.5143(2) 0.80127(17) 0.70353(15) 0.0570(8) Uani 1 1 d . . . . .
N1 N 0.7538(2) 0.97458(16) 0.66824(14) 0.0339(7) Uani 1 1 d . . . . .
N5 N 0.9213(2) 0.26476(16) 0.25419(15) 0.0381(7) Uani 1 1 d . . . . .
O8 O 0.6730(2) 0.09774(18) 0.28814(15) 0.0602(8) Uani 1 1 d . . . . .
N3 N 0.5024(2) 1.16026(18) 0.70944(18) 0.0513(9) Uani 1 1 d . . . . .
N2 N 0.6445(2) 1.16059(18) 0.70483(18) 0.0496(9) Uani 1 1 d . . . . .
N7 N 0.6504(3) 0.42964(19) 0.2427(2) 0.0574(10) Uani 1 1 d . . . . .
C1 C 0.6385(3) 1.0359(2) 0.68563(18) 0.0362(8) Uani 1 1 d . . . . .
C28 C 0.4866(3) 0.8602(2) 0.53671(19) 0.0402(9) Uani 1 1 d . . . . .
C72 C 0.8955(3) 0.3230(2) 0.25332(19) 0.0400(9) Uani 1 1 d . . . . .
C40 C 0.7345(3) 0.8862(2) 0.83961(19) 0.0377(9) Uani 1 1 d . . . . .
N6 N 0.7901(3) 0.42571(19) 0.2325(2) 0.0568(10) Uani 1 1 d . . . . .
C114 C 0.8032(3) 0.3243(2) 0.26186(19) 0.0398(9) Uani 1 1 d . . . . .
C6 C 0.8349(3) 0.9691(2) 0.65650(19) 0.0408(9) Uani 1 1 d . . . . .
C96 C 0.7041(3) 0.0416(2) 0.12067(19) 0.0423(9) Uani 1 1 d . . . . .
C59 C 0.6696(3) 0.3752(2) 0.2595(2) 0.0485(10) Uani 1 1 d . . . . .
C90 C 1.0084(3) 0.2899(2) 0.40720(19) 0.0420(9) Uani 1 1 d . . . . .
C46 C 0.8453(3) 0.9980(2) 0.82212(18) 0.0394(9) Uani 1 1 d . . . . .
C84 C 0.9069(3) 0.1742(2) 0.4250(2) 0.0439(10) Uani 1 1 d . . . . .
C2 C 0.7296(3) 1.0350(2) 0.67371(19) 0.0383(9) Uani 1 1 d . . . . .
C00V C 0.7281(3) 0.1316(2) 0.28172(19) 0.0425(10) Uani 1 1 d . . . . .
C52 C 0.6721(3) 1.0086(2) 0.84552(18) 0.0385(9) Uani 1 1 d . . . . .
C8 C 0.6002(3) 1.0947(2) 0.6962(2) 0.0418(9) Uani 1 1 d . . . . .
C78 C 0.8376(3) 0.2957(2) 0.4371(2) 0.0435(10) Uani 1 1 d . . . . .
C76 C 1.0035(3) 0.2585(2) 0.2457(2) 0.0451(10) Uani 1 1 d . . . . .
C34 C 0.6642(3) 0.8558(2) 0.51474(19) 0.0425(9) Uani 1 1 d . . . . .
C5 C 0.8916(3) 1.0239(2) 0.6504(2) 0.0500(11) Uani 1 1 d . . . . .
H5 H 0.948373 1.019201 0.642482 0.060 Uiso 1 1 calc R . . . .
C53 C 0.5787(3) 0.9944(2) 0.8256(2) 0.0451(10) Uani 1 1 d . . . . .
H53 H 0.545240 0.952699 0.788605 0.054 Uiso 1 1 calc R . . . .
C41 C 0.7265(3) 0.8156(2) 0.8035(2) 0.0485(10) Uani 1 1 d . . . . .
H41 H 0.716122 0.798520 0.756395 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5558(3) 0.7433(2) 0.53365(19) 0.0409(9) Uani 1 1 d . . . . .
O10 O 0.3003(3) 0.3832(2) 0.3153(2) 0.1052(14) Uani 1 1 d . . . . .
N4 N 0.6002(3) 1.3151(2) 0.7892(2) 0.0714(12) Uani 1 1 d . . . . .
O3 O 1.0724(3) 1.1234(2) 0.6562(2) 0.0987(14) Uani 1 1 d . . . . .
C83 C 0.7442(3) 0.2832(2) 0.4168(2) 0.0513(11) Uani 1 1 d . . . . .
H83 H 0.710491 0.245521 0.376228 0.062 Uiso 1 1 calc R . . . .
C58 C 0.5686(3) 0.8375(2) 0.69556(18) 0.0418(10) Uani 1 1 d . . . . .
C95 C 1.0230(3) 0.3558(2) 0.4052(2) 0.0502(11) Uani 1 1 d . . . . .
H95 H 0.973299 0.375538 0.398505 0.060 Uiso 1 1 calc R . . . .
C102 C 0.8306(3) 0.1393(2) 0.0993(2) 0.0481(10) Uani 1 1 d . . . . .
C60 C 0.6066(3) 0.3367(2) 0.2782(2) 0.0531(11) Uani 1 1 d . . . . .
H60 H 0.619341 0.299134 0.289606 0.064 Uiso 1 1 calc R . . . .
C97 C 0.7339(3) 0.0008(2) 0.1535(2) 0.0478(10) Uani 1 1 d . . . . .
H97 H 0.777647 0.022036 0.195669 0.057 Uiso 1 1 calc R . . . .
C9 C 0.5105(3) 1.0936(2) 0.6999(2) 0.0454(10) Uani 1 1 d . . . . .
O11 O 0.2501(3) 0.4209(2) 0.2352(2) 0.1024(14) Uani 1 1 d . . . . .
C7 C 0.8657(3) 0.9048(2) 0.6517(2) 0.0536(11) Uani 1 1 d . . . . .
H7A H 0.874605 0.900476 0.694986 0.080 Uiso 1 1 calc GR . . . .
H7B H 0.922789 0.907786 0.639343 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.819936 0.863880 0.617726 0.080 Uiso 1 1 calc GR . . . .
C115 C 0.7573(3) 0.3739(2) 0.2526(2) 0.0465(10) Uani 1 1 d . . . . .
C54 C 0.5340(3) 1.0403(2) 0.8588(2) 0.0569(12) Uani 1 1 d . . . . .
H54 H 0.469921 1.029596 0.845121 0.068 Uiso 1 1 calc R . . . .
C57 C 0.7204(3) 1.0701(2) 0.8998(2) 0.0489(10) Uani 1 1 d . . . . .
H57 H 0.784421 1.080499 0.914309 0.059 Uiso 1 1 calc R . . . .
C39 C 0.6838(3) 0.9209(3) 0.5107(2) 0.0557(12) Uani 1 1 d . . . . .
H39 H 0.654724 0.955069 0.531653 0.067 Uiso 1 1 calc R . . . .
C101 C 0.6396(3) 0.0095(2) 0.0587(2) 0.0484(10) Uani 1 1 d . . . . .
H101 H 0.618787 0.036987 0.035799 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4372(3) 1.0429(2) 0.6952(2) 0.0532(11) Uani 1 1 d . . . . .
H10 H 0.442637 0.997239 0.689924 0.064 Uiso 1 1 calc R . . . .
O12 O 0.2294(3) 0.4757(2) 0.3400(2) 0.0970(14) Uani 1 1 d . . . . .
C98 C 0.6992(3) -0.0717(2) 0.1245(2) 0.0516(11) Uani 1 1 d . . . . .
H98 H 0.719358 -0.099744 0.146990 0.062 Uiso 1 1 calc R . . . .
C47 C 0.9165(3) 0.9703(2) 0.8380(2) 0.0516(11) Uani 1 1 d . . . . .
H47 H 0.905279 0.926305 0.841528 0.062 Uiso 1 1 calc R . . . .
C108 C 0.6595(3) 0.1701(2) 0.12929(19) 0.0432(10) Uani 1 1 d . . . . .
C99 C 0.6363(3) -0.1024(2) 0.0635(2) 0.0553(12) Uani 1 1 d . . . . .
H99 H 0.613336 -0.151682 0.043774 0.066 Uiso 1 1 calc R . . . .
C110 C 0.5119(3) 0.1816(2) 0.1406(2) 0.0550(11) Uani 1 1 d . . . . .
H110 H 0.461016 0.169634 0.155823 0.066 Uiso 1 1 calc R . . . .
C75 C 1.0624(3) 0.3115(3) 0.2384(2) 0.0556(12) Uani 1 1 d . . . . .
H75 H 1.120087 0.306423 0.232814 0.067 Uiso 1 1 calc R . . . .
C4 C 0.8668(3) 1.0838(2) 0.6558(2) 0.0517(11) Uani 1 1 d . . . . .
H4 H 0.905633 1.120749 0.651248 0.062 Uiso 1 1 calc R . . . .
C3 C 0.7837(3) 1.0906(2) 0.6680(2) 0.0475(10) Uani 1 1 d . . . . .
H3 H 0.764767 1.132113 0.672192 0.057 Uiso 1 1 calc R . . . .
C51 C 0.8639(3) 1.0630(2) 0.8174(2) 0.0473(10) Uani 1 1 d . . . . .
H51 H 0.815512 1.082587 0.806646 0.057 Uiso 1 1 calc R . . . .
O6 O 1.0635(3) 1.1967(2) 0.7601(3) 0.1156(17) Uani 1 1 d . . . . .
C15 C 0.5880(3) 1.1992(2) 0.7136(2) 0.0529(11) Uani 1 1 d . . . . .
C103 C 0.8546(3) 0.0790(3) 0.0649(2) 0.0569(12) Uani 1 1 d . . . . .
H103 H 0.827082 0.035844 0.065994 0.068 Uiso 1 1 calc R . . . .
C85 C 0.8881(3) 0.1034(2) 0.3869(2) 0.0531(11) Uani 1 1 d . . . . .
H85 H 0.864473 0.086189 0.339820 0.064 Uiso 1 1 calc R . . . .
C73 C 0.9523(3) 0.3769(2) 0.2466(2) 0.0512(11) Uani 1 1 d . . . . .
H73 H 0.933134 0.417490 0.247050 0.061 Uiso 1 1 calc R . . . .
C35 C 0.7092(3) 0.8075(3) 0.4848(2) 0.0584(12) Uani 1 1 d . . . . .
H35 H 0.696847 0.762442 0.486178 0.070 Uiso 1 1 calc R . . . .
C113 C 0.5116(3) 0.2254(2) 0.1068(2) 0.0586(12) Uani 1 1 d . . . . .
H113 H 0.461213 0.244058 0.098858 0.070 Uiso 1 1 calc R . . . .
N8 N 0.6755(4) 0.5003(3) 0.1458(2) 0.0827(14) Uani 1 1 d . . . . .
C23 C 0.5842(3) 0.7067(2) 0.5717(2) 0.0475(10) Uani 1 1 d . . . . .
H23 H 0.624566 0.731280 0.615111 0.057 Uiso 1 1 calc R . . . .
C48 C 1.0042(3) 1.0068(3) 0.8486(3) 0.0659(13) Uani 1 1 d . . . . .
H48 H 1.052905 0.987749 0.860056 0.079 Uiso 1 1 calc R . . . .
C100 C 0.6060(3) -0.0622(2) 0.0306(2) 0.0561(12) Uani 1 1 d . . . . .
H100 H 0.561979 -0.083802 -0.011372 0.067 Uiso 1 1 calc R . . . .
C109 C 0.5847(3) 0.1550(2) 0.1524(2) 0.0497(10) Uani 1 1 d . . . . .
H109 H 0.584281 0.125828 0.176765 0.060 Uiso 1 1 calc R . . . .
C77 C 1.0326(3) 0.1943(2) 0.2412(2) 0.0577(12) Uani 1 1 d . . . . .
H77A H 1.032054 0.186338 0.282148 0.087 Uiso 1 1 calc GR . . . .
H77B H 1.093834 0.199439 0.235611 0.087 Uiso 1 1 calc GR . . . .
H77C H 0.991114 0.154498 0.202810 0.087 Uiso 1 1 calc GR . . . .
C16 C 0.6150(3) 1.2750(3) 0.7313(3) 0.0609(13) Uani 1 1 d . . . . .
C32 C 0.3399(3) 0.8718(3) 0.5507(2) 0.0604(13) Uani 1 1 d . . . . .
H32 H 0.296447 0.869722 0.575135 0.073 Uiso 1 1 calc R . . . .
C112 C 0.6595(3) 0.2143(2) 0.0954(2) 0.0552(12) Uani 1 1 d . . . . .
H112 H 0.709926 0.225914 0.079642 0.066 Uiso 1 1 calc R . . . .
C27 C 0.4998(3) 0.7059(2) 0.4695(2) 0.0552(12) Uani 1 1 d . . . . .
H27 H 0.480988 0.729909 0.442168 0.066 Uiso 1 1 calc R . . . .
C42 C 0.7338(3) 0.7702(2) 0.8362(3) 0.0580(12) Uani 1 1 d . . . . .
H42 H 0.727086 0.722049 0.811436 0.070 Uiso 1 1 calc R . . . .
C79 C 0.8854(3) 0.3512(2) 0.4962(2) 0.0568(12) Uani 1 1 d . . . . .
H79 H 0.949328 0.360619 0.510526 0.068 Uiso 1 1 calc R . . . .
C74 C 1.0369(3) 0.3709(3) 0.2393(2) 0.0605(12) Uani 1 1 d . . . . .
H74 H 1.076840 0.407346 0.234959 0.073 Uiso 1 1 calc R . . . .
C91 C 1.0819(3) 0.2619(2) 0.4171(2) 0.0545(11) Uani 1 1 d . . . . .
H91 H 1.073456 0.216973 0.418918 0.065 Uiso 1 1 calc R . . . .
C43 C 0.7506(4) 0.7952(3) 0.9041(3) 0.0665(14) Uani 1 1 d . . . . .
H43 H 0.756457 0.764304 0.926347 0.080 Uiso 1 1 calc R . . . .
C107 C 0.8710(3) 0.2014(3) 0.0966(2) 0.0626(13) Uani 1 1 d . . . . .
H107 H 0.856229 0.243204 0.120386 0.075 Uiso 1 1 calc R . . . .
C29 C 0.4668(4) 0.8764(3) 0.4810(2) 0.0723(16) Uani 1 1 d . . . . .
H29 H 0.509785 0.878510 0.456240 0.087 Uiso 1 1 calc R . . . .
C94 C 1.1092(4) 0.3932(3) 0.4129(2) 0.0606(13) Uani 1 1 d . . . . .
H94 H 1.118601 0.438572 0.412185 0.073 Uiso 1 1 calc R . . . .
C13 C 0.4196(3) 1.1775(3) 0.7077(3) 0.0595(12) Uani 1 1 d . . . . .
C82 C 0.7000(4) 0.3260(3) 0.4560(3) 0.0643(13) Uani 1 1 d . . . . .
H82 H 0.636167 0.317272 0.442097 0.077 Uiso 1 1 calc R . . . .
C24 C 0.5544(3) 0.6347(2) 0.5472(2) 0.0594(12) Uani 1 1 d . . . . .
H24 H 0.573369 0.610106 0.573858 0.071 Uiso 1 1 calc R . . . .
C38 C 0.7443(4) 0.9367(3) 0.4772(2) 0.0724(15) Uani 1 1 d . . . . .
H38 H 0.754999 0.980834 0.473698 0.087 Uiso 1 1 calc R . . . .
C86 C 0.9038(3) 0.0577(3) 0.4175(3) 0.0634(13) Uani 1 1 d . . . . .
H86 H 0.890292 0.009148 0.391272 0.076 Uiso 1 1 calc R . . . .
C31 C 0.3209(3) 0.8871(3) 0.4960(2) 0.0645(14) Uani 1 1 d . . . . .
H31 H 0.264322 0.895979 0.481776 0.077 Uiso 1 1 calc R . . . .
C25 C 0.4968(4) 0.5986(2) 0.4836(3) 0.0702(15) Uani 1 1 d . . . . .
H25 H 0.475114 0.549304 0.466919 0.084 Uiso 1 1 calc R . . . .
C111 C 0.5862(4) 0.2417(3) 0.0846(2) 0.0628(13) Uani 1 1 d . . . . .
H111 H 0.586922 0.272159 0.061536 0.075 Uiso 1 1 calc R . . . .
C89 C 0.9418(3) 0.1984(3) 0.4936(2) 0.0597(12) Uani 1 1 d . . . . .
H89 H 0.954337 0.246736 0.520239 0.072 Uiso 1 1 calc R . . . .
C55 C 0.5816(3) 1.1012(2) 0.9116(2) 0.0613(13) Uani 1 1 d . . . . .
H55 H 0.550600 1.133116 0.933723 0.074 Uiso 1 1 calc R . . . .
C45 C 0.7502(3) 0.9099(2) 0.9083(2) 0.0543(11) Uani 1 1 d . . . . .
H45 H 0.754976 0.957606 0.933377 0.065 Uiso 1 1 calc R . . . .
C26 C 0.4714(4) 0.6341(3) 0.4452(3) 0.0719(15) Uani 1 1 d . . . . .
H26 H 0.433500 0.609094 0.400983 0.086 Uiso 1 1 calc R . . . .
C50 C 0.9512(3) 1.0990(3) 0.8280(2) 0.0594(12) Uani 1 1 d . . . . .
H50 H 0.962761 1.143339 0.825176 0.071 Uiso 1 1 calc R . . . .
C56 C 0.6746(3) 1.1161(2) 0.9326(2) 0.0585(12) Uani 1 1 d . . . . .
H56 H 0.707387 1.157994 0.969549 0.070 Uiso 1 1 calc R . . . .
O4 O 1.1578(3) 1.1195(3) 0.7471(3) 0.133(2) Uani 1 1 d . . . . .
C80 C 0.8401(4) 0.3934(3) 0.5349(3) 0.0696(14) Uani 1 1 d . . . . .
H80 H 0.873309 0.431159 0.575551 0.083 Uiso 1 1 calc R . . . .
C93 C 1.1810(4) 0.3643(3) 0.4217(2) 0.0675(14) Uani 1 1 d . . . . .
H93 H 1.239889 0.389342 0.425780 0.081 Uiso 1 1 calc R . . . .
C33 C 0.4221(3) 0.8593(3) 0.5710(2) 0.0604(13) Uani 1 1 d . . . . .
H33 H 0.434800 0.849782 0.610165 0.072 Uiso 1 1 calc R . . . .
O9 O 0.3700(3) 0.4936(2) 0.3202(3) 0.134(2) Uani 1 1 d . . . . .
C49 C 1.0221(3) 1.0707(3) 0.8429(3) 0.0665(14) Uani 1 1 d . . . . .
H49 H 1.082336 1.094686 0.849104 0.080 Uiso 1 1 calc R . . . .
C104 C 0.9178(4) 0.0810(3) 0.0290(3) 0.0731(15) Uani 1 1 d . . . . .
H104 H 0.933825 0.039601 0.006034 0.088 Uiso 1 1 calc R . . . .
C65 C 0.7270(4) 0.4579(3) 0.2267(3) 0.0646(13) Uani 1 1 d . . . . .
C44 C 0.7592(4) 0.8648(3) 0.9409(3) 0.0687(15) Uani 1 1 d . . . . .
H44 H 0.771085 0.881641 0.988085 0.082 Uiso 1 1 calc R . . . .
C87 C 0.9387(3) 0.0819(3) 0.4856(3) 0.0659(14) Uani 1 1 d . . . . .
H87 H 0.949172 0.050299 0.506293 0.079 Uiso 1 1 calc R . . . .
C11 C 0.3573(3) 1.0602(3) 0.6983(3) 0.0693(14) Uani 1 1 d . . . . .
H11 H 0.307013 1.027053 0.697309 0.083 Uiso 1 1 calc R . . . .
C63 C 0.5713(4) 0.4497(3) 0.2486(3) 0.0779(16) Uani 1 1 d . . . . .
C88 C 0.9584(4) 0.1522(3) 0.5234(3) 0.0687(14) Uani 1 1 d . . . . .
H88 H 0.983575 0.169260 0.570348 0.082 Uiso 1 1 calc R . . . .
C14 C 0.4100(4) 1.2468(3) 0.7074(3) 0.0725(15) Uani 1 1 d . . . . .
H14A H 0.345782 1.246114 0.696658 0.109 Uiso 1 1 calc GR . . . .
H14B H 0.436664 1.256160 0.673844 0.109 Uiso 1 1 calc GR . . . .
H14C H 0.441127 1.283413 0.751550 0.109 Uiso 1 1 calc GR . . . .
C92 C 1.1681(3) 0.2999(3) 0.4245(3) 0.0678(14) Uani 1 1 d . . . . .
H92 H 1.218322 0.280849 0.431490 0.081 Uiso 1 1 calc R . . . .
C106 C 0.9330(4) 0.2033(3) 0.0594(3) 0.0780(17) Uani 1 1 d . . . . .
H106 H 0.958691 0.245853 0.056314 0.094 Uiso 1 1 calc R . . . .
C20 C 0.6277(4) 1.3845(3) 0.8099(3) 0.0781(16) Uani 1 1 d . . . . .
C37 C 0.7889(4) 0.8889(4) 0.4489(3) 0.0790(17) Uani 1 1 d . . . . .
H37 H 0.831558 0.900101 0.426421 0.095 Uiso 1 1 calc R . . . .
C36 C 0.7723(4) 0.8250(3) 0.4529(3) 0.0753(16) Uani 1 1 d . . . . .
H36 H 0.804235 0.792224 0.433684 0.090 Uiso 1 1 calc R . . . .
C61 C 0.5262(3) 0.3532(3) 0.2800(3) 0.0686(14) Uani 1 1 d . . . . .
H61 H 0.481365 0.325947 0.290827 0.082 Uiso 1 1 calc R . . . .
C12 C 0.3492(4) 1.1270(3) 0.7030(3) 0.0724(15) Uani 1 1 d . . . . .
H12 H 0.292108 1.137204 0.702879 0.087 Uiso 1 1 calc R . . . .
C66 C 0.7393(4) 0.5140(3) 0.2032(3) 0.0729(15) Uani 1 1 d . . . . .
C64 C 0.5579(4) 0.5153(3) 0.2398(4) 0.097(2) Uani 1 1 d . . . . .
H64A H 0.614295 0.552146 0.261959 0.146 Uiso 1 1 calc GR . . . .
H64B H 0.510072 0.530204 0.259723 0.146 Uiso 1 1 calc GR . . . .
H64C H 0.540608 0.506241 0.192158 0.146 Uiso 1 1 calc GR . . . .
C105 C 0.9571(4) 0.1430(4) 0.0269(3) 0.0828(18) Uani 1 1 d . . . . .
H105 H 1.001258 0.144624 0.002995 0.099 Uiso 1 1 calc R . . . .
C81 C 0.7485(4) 0.3809(3) 0.5147(3) 0.0714(15) Uani 1 1 d . . . . .
H81 H 0.718123 0.410007 0.541145 0.086 Uiso 1 1 calc R . . . .
C17 C 0.6583(4) 1.3006(3) 0.6932(3) 0.0724(15) Uani 1 1 d . . . . .
H17 H 0.667667 1.270393 0.653371 0.087 Uiso 1 1 calc R . . . .
C19 C 0.6705(4) 1.4146(3) 0.7745(3) 0.0817(17) Uani 1 1 d . . . . .
H19 H 0.688434 1.464005 0.790176 0.098 Uiso 1 1 calc R . . . .
C30 C 0.3839(4) 0.8896(4) 0.4615(3) 0.095(2) Uani 1 1 d . . . . .
H30 H 0.370769 0.900557 0.423216 0.114 Uiso 1 1 calc R . . . .
C18 C 0.6886(4) 1.3744(3) 0.7159(3) 0.0823(17) Uani 1 1 d . . . . .
H18 H 0.719918 1.395451 0.692104 0.099 Uiso 1 1 calc R . . . .
C70 C 0.6844(6) 0.5514(4) 0.1191(4) 0.094(2) Uani 1 1 d . . . . .
C62 C 0.5098(4) 0.4104(3) 0.2660(3) 0.0853(18) Uani 1 1 d . . . . .
H62 H 0.454161 0.422180 0.268735 0.102 Uiso 1 1 calc R . . . .
C67 C 0.8097(5) 0.5715(3) 0.2324(4) 0.095(2) Uani 1 1 d . . . . .
H67 H 0.853531 0.577592 0.271580 0.114 Uiso 1 1 calc R . . . .
C69 C 0.7525(6) 0.6085(4) 0.1461(4) 0.109(2) Uani 1 1 d . . . . .
H69 H 0.756881 0.640893 0.125149 0.131 Uiso 1 1 calc R . . . .
C21 C 0.6101(6) 1.4263(3) 0.8738(3) 0.112(2) Uani 1 1 d . . . . .
H21A H 0.640840 1.475561 0.887959 0.168 Uiso 1 1 calc GR . . . .
H21B H 0.632950 1.409478 0.908305 0.168 Uiso 1 1 calc GR . . . .
H21C H 0.544957 1.421170 0.867210 0.168 Uiso 1 1 calc GR . . . .
C68 C 0.8177(6) 0.6218(4) 0.2048(5) 0.122(3) Uani 1 1 d . . . . .
H68 H 0.865420 0.663189 0.225105 0.147 Uiso 1 1 calc R . . . .
C71 C 0.6185(7) 0.5337(5) 0.0554(4) 0.145(4) Uani 1 1 d . . . . .
H71A H 0.604908 0.483396 0.029145 0.217 Uiso 1 1 calc GR . . . .
H71B H 0.643552 0.559320 0.030729 0.217 Uiso 1 1 calc GR . . . .
H71C H 0.563027 0.546351 0.063627 0.217 Uiso 1 1 calc GR . . . .
H H 0.721(2) 0.8372(17) 0.6765(16) 0.029(9) Uiso 1 1 d . . . . .
O5 O 1.1937(3) 1.2185(2) 0.7248(2) 0.1004(13) Uiso 1 1 d . . . . .
HA H 0.8848(17) 0.1256(13) 0.2630(13) 0.003(6) Uiso 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 P2 2.3612(10) . ?
Ru1 P1 2.3543(10) . ?
Ru1 O1 2.151(2) . ?
Ru1 N1 2.171(3) . ?
Ru1 C58 1.853(5) . ?
Ru1 H 1.72(3) . ?
Ru2 P005 2.3546(10) . ?
Ru2 P006 2.3594(10) . ?
Ru2 O7 2.147(3) . ?
Ru2 N5 2.174(3) . ?
Ru2 C00V 1.881(5) . ?
Ru2 HA 1.79(3) . ?
P2 C40 1.833(4) . ?
P2 C46 1.836(4) . ?
P2 C52 1.827(4) . ?
P1 C28 1.830(4) . ?
P1 C34 1.827(4) . ?
P1 C22 1.834(4) . ?
P005 C96 1.830(4) . ?
P005 C102 1.845(4) . ?
P005 C108 1.844(4) . ?
P006 C90 1.827(4) . ?
P006 C84 1.848(4) . ?
P006 C78 1.831(4) . ?
Cl2 O10 1.422(5) . ?
Cl2 O11 1.438(4) . ?
Cl2 O12 1.408(4) . ?
Cl2 O9 1.394(4) . ?
Cl1 O3 1.410(4) . ?
Cl1 O6 1.412(4) . ?
Cl1 O4 1.448(5) . ?
Cl1 O5 1.413(5) . ?
O1 C1 1.253(4) . ?
O7 C114 1.255(5) . ?
O2 C58 1.127(5) . ?
N1 C6 1.356(5) . ?
N1 C2 1.362(5) . ?
N5 C72 1.361(5) . ?
N5 C76 1.353(5) . ?
O8 C00V 1.088(5) . ?
N3 C9 1.381(5) . ?
N3 C15 1.415(6) . ?
N3 C13 1.396(6) . ?
N2 C8 1.375(5) . ?
N2 C15 1.294(5) . ?
N7 C59 1.385(5) . ?
N7 C65 1.406(6) . ?
N7 C63 1.385(6) . ?
C1 C2 1.497(5) . ?
C1 C8 1.433(5) . ?
C28 C29 1.385(6) . ?
C28 C33 1.375(6) . ?
C72 C114 1.493(5) . ?
C72 C73 1.390(6) . ?
C40 C41 1.398(6) . ?
C40 C45 1.384(6) . ?
N6 C115 1.374(5) . ?
N6 C65 1.298(6) . ?
C114 C115 1.413(6) . ?
C6 C5 1.396(6) . ?
C6 C7 1.491(6) . ?
C96 C97 1.387(6) . ?
C96 C101 1.399(6) . ?
C59 C60 1.386(6) . ?
C59 C115 1.408(6) . ?
C90 C95 1.390(6) . ?
C90 C91 1.390(6) . ?
C46 C47 1.381(6) . ?
C46 C51 1.396(6) . ?
C84 C85 1.386(6) . ?
C84 C89 1.387(6) . ?
C2 C3 1.386(6) . ?
C52 C53 1.386(6) . ?
C52 C57 1.395(6) . ?
C8 C9 1.415(6) . ?
C78 C83 1.389(6) . ?
C78 C79 1.385(6) . ?
C76 C75 1.400(6) . ?
C76 C77 1.477(6) . ?
C34 C39 1.394(6) . ?
C34 C35 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.357(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
C22 C23 1.388(6) . ?
C22 C27 1.387(6) . ?
N4 C16 1.359(7) . ?
N4 C20 1.339(6) . ?
C83 H83 0.9500 . ?
C83 C82 1.396(6) . ?
C95 H95 0.9500 . ?
C95 C94 1.387(6) . ?
C102 C103 1.393(6) . ?
C102 C107 1.382(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.362(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.399(6) . ?
C9 C10 1.389(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.372(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.388(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.376(6) . ?
C101 H101 0.9500 . ?
C101 C100 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.365(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.372(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(6) . ?
C108 C109 1.393(6) . ?
C108 C112 1.385(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.379(7) . ?
C110 H110 0.9500 . ?
C110 C113 1.375(7) . ?
C110 C109 1.369(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.372(7) . ?
C4 H4 0.9500 . ?
C4 C3 1.395(6) . ?
C3 H3 0.9500 . ?
C51 H51 0.9500 . ?
C51 C50 1.376(6) . ?
C15 C16 1.473(6) . ?
C103 H103 0.9500 . ?
C103 C104 1.385(7) . ?
C85 H85 0.9500 . ?
C85 C86 1.384(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.382(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C113 H113 0.9500 . ?
C113 C111 1.385(7) . ?
N8 C66 1.361(7) . ?
N8 C70 1.398(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(7) . ?
C100 H100 0.9500 . ?
C109 H109 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C16 C17 1.368(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.351(7) . ?
C32 C33 1.374(6) . ?
C112 H112 0.9500 . ?
C112 C111 1.382(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.379(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.366(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.395(6) . ?
C74 H74 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.393(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.380(7) . ?
C107 H107 0.9500 . ?
C107 C106 1.392(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C94 H94 0.9500 . ?
C94 C93 1.375(7) . ?
C13 C14 1.498(7) . ?
C13 C12 1.356(7) . ?
C82 H82 0.9500 . ?
C82 C81 1.376(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.365(8) . ?
C86 H86 0.9500 . ?
C86 C87 1.376(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.361(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.363(7) . ?
C111 H111 0.9500 . ?
C89 H89 0.9500 . ?
C89 C88 1.383(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.380(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(6) . ?
C26 H26 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.379(7) . ?
C56 H56 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.362(7) . ?
C93 H93 0.9500 . ?
C93 C92 1.366(7) . ?
C33 H33 0.9500 . ?
C49 H49 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.369(8) . ?
C65 C66 1.449(7) . ?
C44 H44 0.9500 . ?
C87 H87 0.9500 . ?
C87 C88 1.375(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.407(7) . ?
C63 C64 1.504(8) . ?
C63 C62 1.363(8) . ?
C88 H88 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C92 H92 0.9500 . ?
C106 H106 0.9500 . ?
C106 C105 1.384(8) . ?
C20 C19 1.366(8) . ?
C20 C21 1.494(8) . ?
C37 H37 0.9500 . ?
C37 C36 1.367(8) . ?
C36 H36 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.395(8) . ?
C12 H12 0.9500 . ?
C66 C67 1.355(8) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C105 H105 0.9500 . ?
C81 H81 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.422(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.397(8) . ?
C30 H30 0.9500 . ?
C18 H18 0.9500 . ?
C70 C69 1.329(10) . ?
C70 C71 1.462(10) . ?
C62 H62 0.9500 . ?
C67 H67 0.9500 . ?
C67 C68 1.395(9) . ?
C69 H69 0.9500 . ?
C69 C68 1.396(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C68 H68 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 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
P2 Ru1 H 87.0(11) . . ?
P1 Ru1 P2 174.90(4) . . ?
P1 Ru1 H 88.1(11) . . ?
O1 Ru1 P2 92.89(7) . . ?
O1 Ru1 P1 92.18(7) . . ?
O1 Ru1 N1 74.76(10) . . ?
O1 Ru1 H 171.8(11) . . ?
N1 Ru1 P2 89.83(8) . . ?
N1 Ru1 P1 92.08(8) . . ?
N1 Ru1 H 97.0(11) . . ?
C58 Ru1 P2 89.45(12) . . ?
C58 Ru1 P1 89.09(12) . . ?
C58 Ru1 O1 99.98(14) . . ?
C58 Ru1 N1 174.64(14) . . ?
C58 Ru1 H 88.2(11) . . ?
P005 Ru2 P006 175.57(4) . . ?
P005 Ru2 HA 89.0(8) . . ?
P006 Ru2 HA 86.7(8) . . ?
O7 Ru2 P005 91.38(7) . . ?
O7 Ru2 P006 93.01(7) . . ?
O7 Ru2 N5 75.01(11) . . ?
O7 Ru2 HA 172.0(8) . . ?
N5 Ru2 P005 90.25(8) . . ?
N5 Ru2 P006 91.46(8) . . ?
N5 Ru2 HA 97.0(8) . . ?
C00V Ru2 P005 88.68(12) . . ?
C00V Ru2 P006 90.05(12) . . ?
C00V Ru2 O7 98.93(14) . . ?
C00V Ru2 N5 173.82(15) . . ?
C00V Ru2 HA 89.1(8) . . ?
C40 P2 Ru1 116.37(13) . . ?
C40 P2 C46 102.84(18) . . ?
C46 P2 Ru1 115.19(12) . . ?
C52 P2 Ru1 113.54(13) . . ?
C52 P2 C40 103.77(17) . . ?
C52 P2 C46 103.52(18) . . ?
C28 P1 Ru1 113.28(13) . . ?
C28 P1 C22 101.63(18) . . ?
C34 P1 Ru1 114.52(13) . . ?
C34 P1 C28 105.74(18) . . ?
C34 P1 C22 103.68(19) . . ?
C22 P1 Ru1 116.54(13) . . ?
C96 P005 Ru2 116.31(14) . . ?
C96 P005 C102 101.02(19) . . ?
C96 P005 C108 102.48(19) . . ?
C102 P005 Ru2 116.71(14) . . ?
C108 P005 Ru2 110.49(13) . . ?
C108 P005 C102 108.52(19) . . ?
C90 P006 Ru2 112.97(13) . . ?
C90 P006 C84 102.61(19) . . ?
C90 P006 C78 103.84(19) . . ?
C84 P006 Ru2 116.86(14) . . ?
C78 P006 Ru2 115.16(14) . . ?
C78 P006 C84 103.78(18) . . ?
O10 Cl2 O11 103.4(3) . . ?
O12 Cl2 O10 112.7(3) . . ?
O12 Cl2 O11 109.5(3) . . ?
O9 Cl2 O10 113.6(3) . . ?
O9 Cl2 O11 105.5(3) . . ?
O9 Cl2 O12 111.4(3) . . ?
O3 Cl1 O6 111.7(3) . . ?
O3 Cl1 O4 102.3(3) . . ?
O3 Cl1 O5 111.3(3) . . ?
O6 Cl1 O4 110.9(3) . . ?
O6 Cl1 O5 112.2(3) . . ?
O5 Cl1 O4 107.9(3) . . ?
C1 O1 Ru1 118.5(2) . . ?
C114 O7 Ru2 118.1(2) . . ?
C6 N1 Ru1 126.8(3) . . ?
C6 N1 C2 117.9(3) . . ?
C2 N1 Ru1 115.3(2) . . ?
C72 N5 Ru2 114.8(2) . . ?
C76 N5 Ru2 126.7(3) . . ?
C76 N5 C72 118.5(3) . . ?
C9 N3 C15 106.4(3) . . ?
C9 N3 C13 122.1(4) . . ?
C13 N3 C15 131.2(4) . . ?
C15 N2 C8 107.5(4) . . ?
C59 N7 C65 106.1(4) . . ?
C63 N7 C59 121.0(4) . . ?
C63 N7 C65 132.6(4) . . ?
O1 C1 C2 116.9(3) . . ?
O1 C1 C8 118.7(3) . . ?
C8 C1 C2 124.4(3) . . ?
C29 C28 P1 124.0(3) . . ?
C33 C28 P1 118.8(3) . . ?
C33 C28 C29 117.1(4) . . ?
N5 C72 C114 114.4(3) . . ?
N5 C72 C73 122.0(4) . . ?
C73 C72 C114 123.6(4) . . ?
C41 C40 P2 121.0(3) . . ?
C45 C40 P2 120.3(3) . . ?
C45 C40 C41 118.6(4) . . ?
C65 N6 C115 106.2(4) . . ?
O7 C114 C72 117.0(3) . . ?
O7 C114 C115 118.9(4) . . ?
C115 C114 C72 124.0(4) . . ?
N1 C6 C5 120.8(4) . . ?
N1 C6 C7 120.1(4) . . ?
C5 C6 C7 119.1(4) . . ?
C97 C96 P005 120.8(3) . . ?
C97 C96 C101 119.3(4) . . ?
C101 C96 P005 119.6(3) . . ?
N7 C59 C60 120.0(4) . . ?
N7 C59 C115 104.9(4) . . ?
C60 C59 C115 135.1(4) . . ?
C95 C90 P006 119.5(3) . . ?
C95 C90 C91 118.8(4) . . ?
C91 C90 P006 121.1(3) . . ?
C47 C46 P2 121.4(3) . . ?
C47 C46 C51 118.7(4) . . ?
C51 C46 P2 119.5(3) . . ?
C85 C84 P006 121.0(3) . . ?
C85 C84 C89 119.1(4) . . ?
C89 C84 P006 119.7(3) . . ?
N1 C2 C1 114.1(3) . . ?
N1 C2 C3 123.3(4) . . ?
C3 C2 C1 122.6(4) . . ?
O8 C00V Ru2 179.2(4) . . ?
C53 C52 P2 118.5(3) . . ?
C53 C52 C57 119.0(4) . . ?
C57 C52 P2 122.5(3) . . ?
N2 C8 C1 125.8(4) . . ?
N2 C8 C9 109.5(3) . . ?
C9 C8 C1 124.7(4) . . ?
C83 C78 P006 118.7(3) . . ?
C79 C78 P006 122.3(3) . . ?
C79 C78 C83 118.9(4) . . ?
N5 C76 C75 121.1(4) . . ?
N5 C76 C77 121.0(4) . . ?
C75 C76 C77 117.8(4) . . ?
C39 C34 P1 120.5(3) . . ?
C35 C34 P1 121.3(3) . . ?
C35 C34 C39 117.8(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.6 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 H53 119.7 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C23 C22 P1 121.5(3) . . ?
C27 C22 P1 119.9(3) . . ?
C27 C22 C23 118.5(4) . . ?
C20 N4 C16 118.1(5) . . ?
C78 C83 H83 120.0 . . ?
C78 C83 C82 120.0(4) . . ?
C82 C83 H83 120.0 . . ?
O2 C58 Ru1 179.4(4) . . ?
C90 C95 H95 119.6 . . ?
C94 C95 C90 120.8(4) . . ?
C94 C95 H95 119.6 . . ?
C103 C102 P005 119.1(3) . . ?
C107 C102 P005 122.0(4) . . ?
C107 C102 C103 118.6(4) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 C59 119.3(5) . . ?
C61 C60 H60 120.4 . . ?
C96 C97 H97 120.1 . . ?
C96 C97 C98 119.8(4) . . ?
C98 C97 H97 120.1 . . ?
N3 C9 C8 105.2(4) . . ?
N3 C9 C10 120.1(4) . . ?
C10 C9 C8 134.6(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N6 C115 C114 124.8(4) . . ?
N6 C115 C59 110.5(4) . . ?
C59 C115 C114 124.7(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 C53 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C52 C57 H57 120.1 . . ?
C56 C57 C52 119.8(4) . . ?
C56 C57 H57 120.1 . . ?
C34 C39 H39 119.3 . . ?
C38 C39 C34 121.5(5) . . ?
C38 C39 H39 119.3 . . ?
C96 C101 H101 119.9 . . ?
C100 C101 C96 120.2(4) . . ?
C100 C101 H101 119.9 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(4) . . ?
C11 C10 H10 120.8 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.1(4) . . ?
C99 C98 H98 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C109 C108 P005 116.4(3) . . ?
C112 C108 P005 125.0(4) . . ?
C112 C108 C109 118.3(4) . . ?
C98 C99 H99 119.8 . . ?
C98 C99 C100 120.5(4) . . ?
C100 C99 H99 119.8 . . ?
C113 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C109 C110 C113 120.6(5) . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0(4) . . ?
C74 C75 H75 120.0 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C46 C51 H51 119.5 . . ?
C50 C51 C46 121.1(4) . . ?
C50 C51 H51 119.5 . . ?
N3 C15 C16 126.0(4) . . ?
N2 C15 N3 111.3(4) . . ?
N2 C15 C16 122.4(4) . . ?
C102 C103 H103 119.5 . . ?
C104 C103 C102 121.0(5) . . ?
C104 C103 H103 119.5 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0(5) . . ?
C86 C85 H85 120.0 . . ?
C72 C73 H73 120.4 . . ?
C74 C73 C72 119.2(4) . . ?
C74 C73 H73 120.4 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C110 C113 H113 120.7 . . ?
C110 C113 C111 118.7(4) . . ?
C111 C113 H113 120.7 . . ?
C66 N8 C70 115.6(6) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 121.0(5) . . ?
C49 C48 H48 119.5 . . ?
C101 C100 H100 119.9 . . ?
C99 C100 C101 120.2(4) . . ?
C99 C100 H100 119.9 . . ?
C108 C109 H109 119.4 . . ?
C110 C109 C108 121.2(4) . . ?
C110 C109 H109 119.4 . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N4 C16 C15 115.3(5) . . ?
N4 C16 C17 124.6(5) . . ?
C17 C16 C15 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(4) . . ?
C33 C32 H32 120.0 . . ?
C108 C112 H112 120.0 . . ?
C111 C112 C108 120.0(5) . . ?
C111 C112 H112 120.0 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C78 C79 H79 119.9 . . ?
C78 C79 C80 120.3(5) . . ?
C80 C79 H79 119.9 . . ?
C75 C74 C73 119.1(4) . . ?
C75 C74 H74 120.5 . . ?
C73 C74 H74 120.5 . . ?
C90 C91 H91 120.1 . . ?
C90 C91 C92 119.7(5) . . ?
C92 C91 H91 120.1 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 121.1(4) . . ?
C44 C43 H43 119.5 . . ?
C102 C107 H107 119.7 . . ?
C102 C107 C106 120.6(5) . . ?
C106 C107 H107 119.7 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C95 C94 H94 120.2 . . ?
C93 C94 C95 119.7(5) . . ?
C93 C94 H94 120.2 . . ?
N3 C13 C14 120.8(4) . . ?
C12 C13 N3 116.3(4) . . ?
C12 C13 C14 122.9(4) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 C83 120.3(5) . . ?
C81 C82 H82 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C39 C38 H38 120.1 . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 H38 120.1 . . ?
C85 C86 H86 119.7 . . ?
C87 C86 C85 120.6(5) . . ?
C87 C86 H86 119.7 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.1(4) . . ?
C30 C31 H31 120.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C113 C111 H111 119.4 . . ?
C112 C111 C113 121.1(5) . . ?
C112 C111 H111 119.4 . . ?
C84 C89 H89 119.9 . . ?
C88 C89 C84 120.3(5) . . ?
C88 C89 H89 119.9 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(4) . . ?
C56 C55 H55 120.0 . . ?
C40 C45 H45 119.6 . . ?
C40 C45 C44 120.9(4) . . ?
C44 C45 H45 119.6 . . ?
C27 C26 H26 119.6 . . ?
C25 C26 C27 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0(5) . . ?
C49 C50 H50 120.0 . . ?
C57 C56 H56 119.9 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C79 C80 H80 119.8 . . ?
C81 C80 C79 120.5(5) . . ?
C81 C80 H80 119.8 . . ?
C94 C93 H93 119.8 . . ?
C92 C93 C94 120.3(5) . . ?
C92 C93 H93 119.8 . . ?
C28 C33 C32 122.5(4) . . ?
C28 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C48 C49 H49 120.4 . . ?
C50 C49 C48 119.2(5) . . ?
C50 C49 H49 120.4 . . ?
C103 C104 H104 120.2 . . ?
C105 C104 C103 119.7(6) . . ?
C105 C104 H104 120.2 . . ?
N7 C65 C66 127.8(5) . . ?
N6 C65 N7 112.3(4) . . ?
N6 C65 C66 119.9(5) . . ?
C43 C44 C45 119.4(5) . . ?
C43 C44 H44 120.3 . . ?
C45 C44 H44 120.3 . . ?
C86 C87 H87 120.2 . . ?
C88 C87 C86 119.6(5) . . ?
C88 C87 H87 120.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
N7 C63 C64 120.1(5) . . ?
C62 C63 N7 117.7(5) . . ?
C62 C63 C64 122.1(5) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 C89 120.4(5) . . ?
C87 C88 H88 119.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.6(5) . . ?
C93 C92 H92 119.7 . . ?
C107 C106 H106 120.2 . . ?
C105 C106 C107 119.7(6) . . ?
C105 C106 H106 120.2 . . ?
N4 C20 C19 121.2(6) . . ?
N4 C20 C21 116.1(6) . . ?
C19 C20 C21 122.7(5) . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.1(5) . . ?
C36 C37 H37 120.0 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.7 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(5) . . ?
C62 C61 H61 120.1 . . ?
C13 C12 C11 122.6(5) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
N8 C66 C65 112.4(5) . . ?
C67 C66 N8 123.7(6) . . ?
C67 C66 C65 123.8(6) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C104 C105 C106 120.5(5) . . ?
C104 C105 H105 119.8 . . ?
C106 C105 H105 119.8 . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 119.9(5) . . ?
C80 C81 H81 120.0 . . ?
C16 C17 H17 121.4 . . ?
C16 C17 C18 117.2(6) . . ?
C18 C17 H17 121.4 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(5) . . ?
C31 C30 H30 119.2 . . ?
C17 C18 H18 121.4 . . ?
C19 C18 C17 117.3(6) . . ?
C19 C18 H18 121.4 . . ?
N8 C70 C71 114.6(7) . . ?
C69 C70 N8 122.6(7) . . ?
C69 C70 C71 122.4(7) . . ?
C63 C62 C61 122.0(5) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.8(7) . . ?
C68 C67 H67 120.1 . . ?
C70 C69 H69 119.5 . . ?
C70 C69 C68 121.1(7) . . ?
C68 C69 H69 119.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C67 C68 C69 117.1(8) . . ?
C67 C68 H68 121.4 . . ?
C69 C68 H68 121.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 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 P2 C40 C41 20.2(4) . . . . ?
Ru1 P2 C40 C45 -161.6(3) . . . . ?
Ru1 P2 C46 C47 -100.6(3) . . . . ?
Ru1 P2 C46 C51 72.0(3) . . . . ?
Ru1 P2 C52 C53 36.4(4) . . . . ?
Ru1 P2 C52 C57 -141.5(3) . . . . ?
Ru1 P1 C28 C29 133.9(4) . . . . ?
Ru1 P1 C28 C33 -47.1(4) . . . . ?
Ru1 P1 C34 C39 -70.5(4) . . . . ?
Ru1 P1 C34 C35 102.4(4) . . . . ?
Ru1 P1 C22 C23 -14.6(4) . . . . ?
Ru1 P1 C22 C27 166.1(3) . . . . ?
Ru1 O1 C1 C2 7.0(4) . . . . ?
Ru1 O1 C1 C8 -173.0(3) . . . . ?
Ru1 N1 C6 C5 -178.3(3) . . . . ?
Ru1 N1 C6 C7 0.0(5) . . . . ?
Ru1 N1 C2 C1 -2.2(4) . . . . ?
Ru1 N1 C2 C3 178.6(3) . . . . ?
Ru2 P005 C96 C97 -26.1(4) . . . . ?
Ru2 P005 C96 C101 159.7(3) . . . . ?
Ru2 P005 C102 C103 107.7(3) . . . . ?
Ru2 P005 C102 C107 -65.9(4) . . . . ?
Ru2 P005 C108 C109 -66.9(3) . . . . ?
Ru2 P005 C108 C112 107.1(3) . . . . ?
Ru2 P006 C90 C95 73.9(3) . . . . ?
Ru2 P006 C90 C91 -97.3(3) . . . . ?
Ru2 P006 C84 C85 8.6(4) . . . . ?
Ru2 P006 C84 C89 -175.3(3) . . . . ?
Ru2 P006 C78 C83 32.6(4) . . . . ?
Ru2 P006 C78 C79 -148.5(3) . . . . ?
Ru2 O7 C114 C72 -10.0(4) . . . . ?
Ru2 O7 C114 C115 167.4(3) . . . . ?
Ru2 N5 C72 C114 -1.0(4) . . . . ?
Ru2 N5 C72 C73 177.5(3) . . . . ?
Ru2 N5 C76 C75 -177.9(3) . . . . ?
Ru2 N5 C76 C77 4.5(5) . . . . ?
P2 C40 C41 C42 178.6(3) . . . . ?
P2 C40 C45 C44 -177.4(4) . . . . ?
P2 C46 C47 C48 172.5(4) . . . . ?
P2 C46 C51 C50 -172.6(3) . . . . ?
P2 C52 C53 C54 -178.0(3) . . . . ?
P2 C52 C57 C56 177.5(3) . . . . ?
P1 C28 C29 C30 177.8(5) . . . . ?
P1 C28 C33 C32 -177.2(4) . . . . ?
P1 C34 C39 C38 174.4(4) . . . . ?
P1 C34 C35 C36 -172.2(4) . . . . ?
P1 C22 C23 C24 178.2(3) . . . . ?
P1 C22 C27 C26 -179.0(4) . . . . ?
P005 C96 C97 C98 -174.3(3) . . . . ?
P005 C96 C101 C100 174.3(3) . . . . ?
P005 C102 C103 C104 -173.4(4) . . . . ?
P005 C102 C107 C106 174.7(4) . . . . ?
P005 C108 C109 C110 176.2(3) . . . . ?
P005 C108 C112 C111 -174.7(3) . . . . ?
P006 C90 C95 C94 -171.4(3) . . . . ?
P006 C90 C91 C92 170.9(4) . . . . ?
P006 C84 C85 C86 176.4(3) . . . . ?
P006 C84 C89 C88 -175.5(4) . . . . ?
P006 C78 C83 C82 178.6(4) . . . . ?
P006 C78 C79 C80 -178.4(4) . . . . ?
O1 C1 C2 N1 -3.1(5) . . . . ?
O1 C1 C2 C3 176.2(4) . . . . ?
O1 C1 C8 N2 171.8(4) . . . . ?
O1 C1 C8 C9 -7.5(6) . . . . ?
O7 C114 C115 N6 -175.1(4) . . . . ?
O7 C114 C115 C59 1.8(6) . . . . ?
N1 C6 C5 C4 -0.4(6) . . . . ?
N1 C2 C3 C4 0.2(6) . . . . ?
N5 C72 C114 O7 7.2(5) . . . . ?
N5 C72 C114 C115 -170.0(4) . . . . ?
N5 C72 C73 C74 1.3(6) . . . . ?
N5 C76 C75 C74 -0.5(7) . . . . ?
N3 C9 C10 C11 1.8(7) . . . . ?
N3 C15 C16 N4 52.6(7) . . . . ?
N3 C15 C16 C17 -132.4(5) . . . . ?
N3 C13 C12 C11 -1.6(8) . . . . ?
N2 C8 C9 N3 1.4(5) . . . . ?
N2 C8 C9 C10 -179.8(5) . . . . ?
N2 C15 C16 N4 -121.7(5) . . . . ?
N2 C15 C16 C17 53.4(7) . . . . ?
N7 C59 C60 C61 -0.3(7) . . . . ?
N7 C59 C115 N6 0.2(5) . . . . ?
N7 C59 C115 C114 -177.0(4) . . . . ?
N7 C65 C66 N8 -57.6(7) . . . . ?
N7 C65 C66 C67 126.5(7) . . . . ?
N7 C63 C62 C61 2.3(10) . . . . ?
C1 C2 C3 C4 -179.0(4) . . . . ?
C1 C8 C9 N3 -179.2(4) . . . . ?
C1 C8 C9 C10 -0.3(8) . . . . ?
C28 P1 C34 C39 55.0(4) . . . . ?
C28 P1 C34 C35 -132.2(4) . . . . ?
C28 P1 C22 C23 -138.2(3) . . . . ?
C28 P1 C22 C27 42.5(4) . . . . ?
C28 C29 C30 C31 0.1(10) . . . . ?
C72 N5 C76 C75 2.1(6) . . . . ?
C72 N5 C76 C77 -175.5(4) . . . . ?
C72 C114 C115 N6 2.2(6) . . . . ?
C72 C114 C115 C59 179.0(4) . . . . ?
C72 C73 C74 C75 0.4(7) . . . . ?
C40 P2 C46 C47 27.1(4) . . . . ?
C40 P2 C46 C51 -160.3(3) . . . . ?
C40 P2 C52 C53 -90.9(3) . . . . ?
C40 P2 C52 C57 91.3(4) . . . . ?
C40 C41 C42 C43 -1.3(7) . . . . ?
C40 C45 C44 C43 -1.2(8) . . . . ?
N6 C65 C66 N8 119.5(6) . . . . ?
N6 C65 C66 C67 -56.4(8) . . . . ?
C114 C72 C73 C74 179.7(4) . . . . ?
C6 N1 C2 C1 179.1(3) . . . . ?
C6 N1 C2 C3 -0.1(5) . . . . ?
C6 C5 C4 C3 0.5(7) . . . . ?
C96 P005 C102 C103 -19.5(4) . . . . ?
C96 P005 C102 C107 166.9(4) . . . . ?
C96 P005 C108 C109 57.6(3) . . . . ?
C96 P005 C108 C112 -128.3(4) . . . . ?
C96 C97 C98 C99 0.3(6) . . . . ?
C96 C101 C100 C99 -0.3(7) . . . . ?
C59 N7 C65 N6 -0.1(6) . . . . ?
C59 N7 C65 C66 177.1(5) . . . . ?
C59 N7 C63 C64 170.9(5) . . . . ?
C59 N7 C63 C62 -5.5(8) . . . . ?
C59 C60 C61 C62 -2.8(8) . . . . ?
C90 P006 C84 C85 -115.6(4) . . . . ?
C90 P006 C84 C89 60.5(4) . . . . ?
C90 P006 C78 C83 156.6(3) . . . . ?
C90 P006 C78 C79 -24.4(4) . . . . ?
C90 C95 C94 C93 1.0(7) . . . . ?
C90 C91 C92 C93 -0.3(7) . . . . ?
C46 P2 C40 C41 -106.7(3) . . . . ?
C46 P2 C40 C45 71.5(4) . . . . ?
C46 P2 C52 C53 162.0(3) . . . . ?
C46 P2 C52 C57 -15.9(4) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C46 C51 C50 C49 0.8(7) . . . . ?
C84 P006 C90 C95 -159.4(3) . . . . ?
C84 P006 C90 C91 29.4(4) . . . . ?
C84 P006 C78 C83 -96.4(4) . . . . ?
C84 P006 C78 C79 82.5(4) . . . . ?
C84 C85 C86 C87 -0.6(7) . . . . ?
C84 C89 C88 C87 -1.4(8) . . . . ?
C2 N1 C6 C5 0.2(5) . . . . ?
C2 N1 C6 C7 178.5(3) . . . . ?
C2 C1 C8 N2 -8.2(6) . . . . ?
C2 C1 C8 C9 172.5(4) . . . . ?
C52 P2 C40 C41 145.7(3) . . . . ?
C52 P2 C40 C45 -36.1(4) . . . . ?
C52 P2 C46 C47 134.9(3) . . . . ?
C52 P2 C46 C51 -52.5(4) . . . . ?
C52 C53 C54 C55 1.0(7) . . . . ?
C52 C57 C56 C55 0.0(7) . . . . ?
C8 N2 C15 N3 -1.5(5) . . . . ?
C8 N2 C15 C16 173.5(4) . . . . ?
C8 C1 C2 N1 176.9(3) . . . . ?
C8 C1 C2 C3 -3.8(6) . . . . ?
C8 C9 C10 C11 -176.9(5) . . . . ?
C78 P006 C90 C95 -51.5(4) . . . . ?
C78 P006 C90 C91 137.2(3) . . . . ?
C78 P006 C84 C85 136.5(4) . . . . ?
C78 P006 C84 C89 -47.4(4) . . . . ?
C78 C83 C82 C81 0.2(7) . . . . ?
C78 C79 C80 C81 -0.5(8) . . . . ?
C76 N5 C72 C114 178.9(3) . . . . ?
C76 N5 C72 C73 -2.6(6) . . . . ?
C76 C75 C74 C73 -0.8(7) . . . . ?
C34 P1 C28 C29 7.7(5) . . . . ?
C34 P1 C28 C33 -173.3(4) . . . . ?
C34 P1 C22 C23 112.2(4) . . . . ?
C34 P1 C22 C27 -67.1(4) . . . . ?
C34 C39 C38 C37 -2.3(8) . . . . ?
C34 C35 C36 C37 -1.9(8) . . . . ?
C5 C4 C3 C2 -0.4(6) . . . . ?
C53 C52 C57 C56 -0.4(6) . . . . ?
C53 C54 C55 C56 -1.4(8) . . . . ?
C41 C40 C45 C44 0.8(7) . . . . ?
C41 C42 C43 C44 1.0(8) . . . . ?
C22 P1 C28 C29 -100.3(4) . . . . ?
C22 P1 C28 C33 78.7(4) . . . . ?
C22 P1 C34 C39 161.5(3) . . . . ?
C22 P1 C34 C35 -25.7(4) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C22 C27 C26 C25 0.6(8) . . . . ?
N4 C16 C17 C18 -0.8(8) . . . . ?
N4 C20 C19 C18 -0.9(10) . . . . ?
C83 C78 C79 C80 0.5(7) . . . . ?
C83 C82 C81 C80 -0.2(8) . . . . ?
C95 C90 C91 C92 -0.4(6) . . . . ?
C95 C94 C93 C92 -1.7(7) . . . . ?
C102 P005 C96 C97 101.3(4) . . . . ?
C102 P005 C96 C101 -72.9(4) . . . . ?
C102 P005 C108 C109 163.9(3) . . . . ?
C102 P005 C108 C112 -22.0(4) . . . . ?
C102 C103 C104 C105 -0.4(8) . . . . ?
C102 C107 C106 C105 -2.5(8) . . . . ?
C60 C59 C115 N6 -179.5(5) . . . . ?
C60 C59 C115 C114 3.3(8) . . . . ?
C60 C61 C62 C63 1.8(10) . . . . ?
C97 C96 C101 C100 0.0(6) . . . . ?
C97 C98 C99 C100 -0.6(7) . . . . ?
C9 N3 C15 N2 2.4(5) . . . . ?
C9 N3 C15 C16 -172.4(5) . . . . ?
C9 N3 C13 C14 -170.3(4) . . . . ?
C9 N3 C13 C12 6.5(7) . . . . ?
C9 C10 C11 C12 3.0(8) . . . . ?
C7 C6 C5 C4 -178.7(4) . . . . ?
C115 N6 C65 N7 0.3(6) . . . . ?
C115 N6 C65 C66 -177.2(5) . . . . ?
C115 C59 C60 C61 179.4(5) . . . . ?
C54 C55 C56 C57 0.9(8) . . . . ?
C57 C52 C53 C54 -0.1(6) . . . . ?
C39 C34 C35 C36 0.8(7) . . . . ?
C39 C38 C37 C36 1.2(9) . . . . ?
C101 C96 C97 C98 0.0(6) . . . . ?
C10 C11 C12 C13 -3.1(9) . . . . ?
C98 C99 C100 C101 0.6(7) . . . . ?
C47 C46 C51 C50 0.2(6) . . . . ?
C47 C48 C49 C50 1.7(8) . . . . ?
C108 P005 C96 C97 -146.7(3) . . . . ?
C108 P005 C96 C101 39.1(4) . . . . ?
C108 P005 C102 C103 -126.8(4) . . . . ?
C108 P005 C102 C107 59.6(4) . . . . ?
C108 C112 C111 C113 -0.3(7) . . . . ?
C110 C113 C111 C112 0.5(7) . . . . ?
C51 C46 C47 C48 -0.2(6) . . . . ?
C51 C50 C49 C48 -1.7(7) . . . . ?
C15 N3 C9 C8 -2.2(5) . . . . ?
C15 N3 C9 C10 178.8(4) . . . . ?
C15 N3 C13 C14 2.6(8) . . . . ?
C15 N3 C13 C12 179.4(5) . . . . ?
C15 N2 C8 C1 -179.4(4) . . . . ?
C15 N2 C8 C9 0.1(5) . . . . ?
C15 C16 C17 C18 -175.4(5) . . . . ?
C103 C102 C107 C106 1.0(7) . . . . ?
C103 C104 C105 C106 -1.1(8) . . . . ?
C85 C84 C89 C88 0.6(7) . . . . ?
C85 C86 C87 C88 -0.2(7) . . . . ?
C73 C72 C114 O7 -171.3(4) . . . . ?
C73 C72 C114 C115 11.5(6) . . . . ?
C35 C34 C39 C38 1.3(7) . . . . ?
C113 C110 C109 C108 -1.6(7) . . . . ?
N8 C66 C67 C68 2.3(10) . . . . ?
N8 C70 C69 C68 -2.4(12) . . . . ?
C23 C22 C27 C26 1.8(7) . . . . ?
C23 C24 C25 C26 1.3(8) . . . . ?
C109 C108 C112 C111 -0.8(6) . . . . ?
C109 C110 C113 C111 0.4(7) . . . . ?
C77 C76 C75 C74 177.2(4) . . . . ?
C16 N4 C20 C19 -0.9(8) . . . . ?
C16 N4 C20 C21 -179.8(5) . . . . ?
C16 C17 C18 C19 -1.0(8) . . . . ?
C32 C31 C30 C29 0.4(10) . . . . ?
C112 C108 C109 C110 1.7(6) . . . . ?
C27 C22 C23 C24 -2.6(6) . . . . ?
C42 C43 C44 C45 0.2(8) . . . . ?
C79 C78 C83 C82 -0.4(7) . . . . ?
C79 C80 C81 C82 0.4(9) . . . . ?
C91 C90 C95 C94 0.1(6) . . . . ?
C107 C102 C103 C104 0.4(7) . . . . ?
C107 C106 C105 C104 2.5(9) . . . . ?
C29 C28 C33 C32 1.9(8) . . . . ?
C94 C93 C92 C91 1.4(8) . . . . ?
C13 N3 C9 C8 172.3(4) . . . . ?
C13 N3 C9 C10 -6.8(7) . . . . ?
C13 N3 C15 N2 -171.4(4) . . . . ?
C13 N3 C15 C16 13.9(8) . . . . ?
C24 C25 C26 C27 -2.2(9) . . . . ?
C38 C37 C36 C35 0.9(9) . . . . ?
C86 C87 C88 C89 1.2(8) . . . . ?
C31 C32 C33 C28 -1.5(8) . . . . ?
C89 C84 C85 C86 0.4(7) . . . . ?
C45 C40 C41 C42 0.4(6) . . . . ?
C33 C28 C29 C30 -1.2(8) . . . . ?
C33 C32 C31 C30 0.3(9) . . . . ?
C65 N7 C59 C60 179.7(4) . . . . ?
C65 N7 C59 C115 -0.1(5) . . . . ?
C65 N7 C63 C64 -2.7(10) . . . . ?
C65 N7 C63 C62 -179.1(6) . . . . ?
C65 N6 C115 C114 177.0(4) . . . . ?
C65 N6 C115 C59 -0.3(5) . . . . ?
C65 C66 C67 C68 177.7(6) . . . . ?
C63 N7 C59 C60 4.6(7) . . . . ?
C63 N7 C59 C115 -175.2(4) . . . . ?
C63 N7 C65 N6 174.2(5) . . . . ?
C63 N7 C65 C66 -8.5(10) . . . . ?
C14 C13 C12 C11 175.1(5) . . . . ?
C20 N4 C16 C15 176.6(5) . . . . ?
C20 N4 C16 C17 1.7(8) . . . . ?
C20 C19 C18 C17 1.8(9) . . . . ?
C66 N8 C70 C69 2.6(10) . . . . ?
C66 N8 C70 C71 176.4(6) . . . . ?
C66 C67 C68 C69 -1.9(11) . . . . ?
C64 C63 C62 C61 -174.0(6) . . . . ?
C70 N8 C66 C65 -178.4(5) . . . . ?
C70 N8 C66 C67 -2.5(9) . . . . ?
C70 C69 C68 C67 2.0(13) . . . . ?
C21 C20 C19 C18 178.0(6) . . . . ?
C71 C70 C69 C68 -175.8(8) . . . . ?

_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 -0.973 0.500 -0.960 1892.2 475.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
