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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_[1a]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2205788'
loop_
_audit_author_name
_audit_author_address
'LITON SEIKH'
;Post graduate student IIT Bombay
India
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_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         'C45 H41 N6 O P2 Ru, Cl O4'
_chemical_formula_sum            'C45 H41.50 Cl N6 O5 P2 Ru'
_chemical_formula_weight         944.80
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   31.1410(10)
_cell_length_b                   15.7359(5)
_cell_length_c                   19.1556(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9386.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8749
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0840
_cell_measurement_theta_min      1.8600
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68297
_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 brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3876
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.056
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            124760
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.685
_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  φ    -14.01 129.99   0.40    4.00   6.61  -9.84 -31.50    --   360
  2  ω   -100.81  15.59   0.40    4.00    --   -9.84 -59.25  20.08  291
  3  φ   -130.46  22.34   0.40    4.00  81.02  -9.84  31.50    --   382
;
_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      0.0416977000
_diffrn_orient_matrix_UB_12      0.0012212000
_diffrn_orient_matrix_UB_13      0.0139972000
_diffrn_orient_matrix_UB_21      -0.0047422000
_diffrn_orient_matrix_UB_22      0.0224931000
_diffrn_orient_matrix_UB_23      0.0043609000
_diffrn_orient_matrix_UB_31      -0.0164381000
_diffrn_orient_matrix_UB_32      -0.0033400000
_diffrn_orient_matrix_UB_33      0.0340147000
_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         0.932
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                11795
_reflns_number_total             21461
_reflns_odcompleteness_completeness 87.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.80
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Flack x determined using 3986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         21461
_refine_ls_number_restraints     49
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1783
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(O9) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.002
Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(N6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
3. Others
 Fixed Uiso: H(0.001)
4.a Aromatic/amide H refined with riding coordinates:
 C89(H89), C29(H29), C88(H88), C71(H71), C23(H23), C59(H59), C39(H39),
 C51(H51), C41(H41), C35(H35), C37(H37), C36(H36), C31(H31), C38(H38), C55(H55),
  C45(H45), C73(H73), C63(H63), C17(H17), C33(H33), C77(H77), C47(H47),
 C52(H52), C27(H27), C70(H70), C43(H43), C48(H48), C87(H87), C44(H44), C85(H85),
  C65(H65), C15(H15), C25(H25), C61(H61), C11(H11), C30(H30), C58(H58),
 C76(H76), C2(H2), C69(H69), C83(H83), C64(H64), C3(H3), C86(H86), C20(H20),
 C79(H79), C21(H21), C24(H24), C42(H42), C32(H32), C81(H81), C68(H68), C75(H75),
  C56(H56), C82(H82), C67(H67), C19(H19), C14(H14), C26(H26), C12(H12),
 C18(H18), C80(H80), C57(H57), C62(H62), C13(H13), C74(H74), C6(H6), C7(H7)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C46(H46A,H46B,H46C), C53(H53A,H53B,H53C), C1(H1A,H1B,H1C)
;
_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
Ru2 Ru 0.50421(3) 0.49801(5) 0.32354(4) 0.0397(2) Uani 1 1 d . . . . .
Ru1 Ru 0.24439(3) 0.05245(5) 0.68833(4) 0.0437(2) Uani 1 1 d . . . . .
P4 P 0.50069(8) 0.34995(17) 0.30473(11) 0.0377(7) Uani 1 1 d . . . . .
P3 P 0.49546(8) 0.64731(16) 0.31528(13) 0.0419(6) Uani 1 1 d . . . . .
P1 P 0.24844(8) 0.20086(17) 0.70373(12) 0.0434(7) Uani 1 1 d . . . . .
P2 P 0.25292(8) -0.09644(17) 0.69766(14) 0.0411(6) Uani 1 1 d . . . . .
Cl1 Cl 0.28328(13) 0.5529(2) 0.5071(3) 0.0990(13) Uani 1 1 d . U . . .
Cl2 Cl 0.46804(14) 0.0085(2) 0.5090(3) 0.1116(15) Uani 1 1 d . U . . .
O6 O 0.5677(3) 0.5122(5) 0.2055(4) 0.067(2) Uani 1 1 d . . . . .
N8 N 0.4632(3) 0.4906(5) 0.4102(4) 0.042(2) Uani 1 1 d . . . . .
N10 N 0.5440(3) 0.4890(5) 0.4140(5) 0.047(2) Uani 1 1 d . . . . .
N3 N 0.2228(4) 0.0489(5) 0.5334(5) 0.062(3) Uani 1 1 d . . . . .
O1 O 0.1807(3) 0.0483(5) 0.8034(4) 0.062(2) Uani 1 1 d . . . . .
N4 N 0.2053(3) 0.0452(5) 0.5952(5) 0.049(2) Uani 1 1 d . . . . .
N2 N 0.2867(3) 0.0595(5) 0.6029(5) 0.050(2) Uani 1 1 d . . . . .
N7 N 0.4213(3) 0.4871(5) 0.4225(5) 0.055(2) Uani 1 1 d . . . . .
N11 N 0.6112(3) 0.4952(6) 0.3608(6) 0.062(3) Uani 1 1 d . . . . .
C22 C 0.2982(3) 0.2491(6) 0.6747(5) 0.044(2) Uani 1 1 d . . . . .
N12 N 0.6529(3) 0.4863(7) 0.3807(7) 0.077(3) Uani 1 1 d . . . . .
C72 C 0.5457(3) 0.2909(6) 0.3393(5) 0.042(2) Uani 1 1 d . . . . .
N9 N 0.5261(3) 0.4844(5) 0.4751(4) 0.051(2) Uani 1 1 d . . . . .
C89 C 0.4493(3) 0.2913(6) 0.4143(5) 0.045(2) Uani 1 1 d . . . . .
H89 H 0.471640 0.310080 0.444344 0.054 Uiso 1 1 calc R . . . .
C90 C 0.5334(3) 0.7120(6) 0.3617(5) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.2674(5) 0.0575(7) 0.5374(6) 0.062(3) Uani 1 1 d . . . . .
C9 C 0.2037(4) 0.0488(6) 0.7595(7) 0.059(3) Uani 1 1 d . . . . .
C50 C 0.5895(4) 0.4827(7) 0.4179(6) 0.053(3) Uani 1 1 d . . . . .
C60 C 0.4972(3) 0.6892(7) 0.2255(5) 0.041(2) Uani 1 1 d . . . . .
C29 C 0.2202(4) -0.2301(7) 0.6125(6) 0.061(3) Uani 1 1 d . . . . .
H29 H 0.248797 -0.245107 0.600587 0.073 Uiso 1 1 calc R . . . .
C88 C 0.4132(3) 0.2551(6) 0.4417(5) 0.052(3) Uani 1 1 d . . . . .
H88 H 0.410383 0.248515 0.490776 0.063 Uiso 1 1 calc R . . . .
C10 C 0.2077(3) 0.2638(7) 0.6586(5) 0.045(2) Uani 1 1 d . . . . .
C28 C 0.2116(3) -0.1619(7) 0.6584(5) 0.049(3) Uani 1 1 d . . . . .
C78 C 0.4989(3) 0.3171(7) 0.2126(5) 0.045(3) Uani 1 1 d . . . . .
C40 C 0.3039(3) -0.1317(6) 0.6581(5) 0.046(2) Uani 1 1 d . . . . .
N1 N 0.3282(3) 0.0653(6) 0.5897(5) 0.059(2) Uani 1 1 d . . . . .
N5 N 0.1384(4) 0.0345(7) 0.6471(7) 0.077(3) Uani 1 1 d . . . . .
C71 C 0.4362(4) 0.6795(6) 0.4198(5) 0.049(3) Uani 1 1 d . . . . .
H71 H 0.459006 0.664186 0.450272 0.059 Uiso 1 1 calc R . . . .
C16 C 0.2455(4) 0.2399(7) 0.7936(6) 0.049(3) Uani 1 1 d . . . . .
C84 C 0.4535(3) 0.3011(6) 0.3404(4) 0.041(2) Uani 1 1 d . . . . .
C23 C 0.3297(4) 0.2745(7) 0.7208(5) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.325366 0.268250 0.769569 0.072 Uiso 1 1 calc R . . . .
C8 C 0.0645(5) 0.0138(10) 0.6773(14) 0.144(8) Uani 1 1 d . . . . .
H8A H 0.069136 -0.034104 0.709141 0.215 Uiso 1 1 calc GR . . . .
H8B H 0.036602 0.007428 0.654201 0.215 Uiso 1 1 calc GR . . . .
H8C H 0.064950 0.067047 0.703771 0.215 Uiso 1 1 calc GR . . . .
C34 C 0.2550(3) -0.1400(6) 0.7860(5) 0.042(2) Uani 1 1 d . . . . .
C59 C 0.5241(4) 0.7902(7) 0.3923(5) 0.060(3) Uani 1 1 d . . . . .
H59 H 0.495199 0.809212 0.392495 0.072 Uiso 1 1 calc R . . . .
C46 C 0.3888(4) 0.4867(7) 0.3659(6) 0.060(3) Uani 1 1 d . . . . .
H46A H 0.399326 0.520491 0.326502 0.090 Uiso 1 1 calc GR . . . .
H46B H 0.361944 0.511179 0.383317 0.090 Uiso 1 1 calc GR . . . .
H46C H 0.383747 0.428131 0.350621 0.090 Uiso 1 1 calc GR . . . .
C39 C 0.2493(4) -0.2275(7) 0.7950(6) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.244480 -0.262583 0.755442 0.068 Uiso 1 1 calc R . . . .
C51 C 0.6157(5) 0.4618(8) 0.4744(8) 0.077(4) Uani 1 1 d . . . . .
H51 H 0.607472 0.449194 0.521021 0.092 Uiso 1 1 calc R . . . .
C41 C 0.3085(3) -0.1264(6) 0.5859(5) 0.050(3) Uani 1 1 d . . . . .
H41 H 0.284842 -0.111176 0.557269 0.061 Uiso 1 1 calc R . . . .
C35 C 0.2630(4) -0.0921(8) 0.8438(5) 0.058(3) Uani 1 1 d . . . . .
H35 H 0.267520 -0.032699 0.838443 0.069 Uiso 1 1 calc R . . . .
C49 C 0.4836(4) 0.4866(6) 0.4713(5) 0.048(3) Uani 1 1 d . . . . .
C37 C 0.2591(3) -0.2123(8) 0.9183(6) 0.055(3) Uani 1 1 d . . . . .
H37 H 0.260680 -0.236967 0.963495 0.066 Uiso 1 1 calc R . . . .
C36 C 0.2649(4) -0.1270(8) 0.9105(5) 0.063(3) Uani 1 1 d . . . . .
H36 H 0.270126 -0.091916 0.949910 0.076 Uiso 1 1 calc R . . . .
C31 C 0.1438(5) -0.2547(9) 0.6023(6) 0.078(4) Uani 1 1 d . . . . .
H31 H 0.120677 -0.285831 0.582399 0.093 Uiso 1 1 calc R . . . .
C38 C 0.2507(3) -0.2635(8) 0.8605(6) 0.059(3) Uani 1 1 d . . . . .
H38 H 0.246029 -0.322719 0.866287 0.071 Uiso 1 1 calc R . . . .
C55 C 0.5757(4) 0.6864(7) 0.3664(5) 0.059(3) Uani 1 1 d . . . . .
H55 H 0.583513 0.633429 0.346294 0.071 Uiso 1 1 calc R . . . .
C45 C 0.3382(3) -0.1509(7) 0.7008(6) 0.061(3) Uani 1 1 d . . . . .
H45 H 0.334750 -0.151692 0.750111 0.073 Uiso 1 1 calc R . . . .
C73 C 0.5425(4) 0.2206(7) 0.3848(6) 0.064(3) Uani 1 1 d . . . . .
H73 H 0.514924 0.201825 0.399355 0.076 Uiso 1 1 calc R . . . .
C63 C 0.4958(4) 0.7622(8) 0.0928(6) 0.061(3) Uani 1 1 d . . . . .
H63 H 0.495512 0.786267 0.047302 0.073 Uiso 1 1 calc R . . . .
C17 C 0.2252(3) 0.3157(7) 0.8094(6) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.210429 0.346230 0.773954 0.070 Uiso 1 1 calc R . . . .
C33 C 0.1696(3) -0.1455(6) 0.6754(5) 0.053(3) Uani 1 1 d . . . . .
H33 H 0.163664 -0.101142 0.707614 0.063 Uiso 1 1 calc R . . . .
C77 C 0.5868(3) 0.3132(7) 0.3198(6) 0.060(3) Uani 1 1 d . . . . .
H77 H 0.590281 0.357761 0.286763 0.072 Uiso 1 1 calc R . . . .
C47 C 0.4134(4) 0.4822(6) 0.4931(6) 0.056(3) Uani 1 1 d . . . . .
H47 H 0.386102 0.479156 0.514950 0.068 Uiso 1 1 calc R . . . .
C52 C 0.6561(5) 0.4640(8) 0.4461(10) 0.093(5) Uani 1 1 d . . . . .
H52 H 0.682092 0.451390 0.470014 0.111 Uiso 1 1 calc R . . . .
C66 C 0.4438(4) 0.6829(7) 0.3468(5) 0.051(3) Uani 1 1 d . . . . .
C27 C 0.3044(4) 0.2611(6) 0.6028(5) 0.053(3) Uani 1 1 d . . . . .
H27 H 0.282671 0.245212 0.570610 0.063 Uiso 1 1 calc R . . . .
C70 C 0.3963(4) 0.6982(7) 0.4474(5) 0.060(3) Uani 1 1 d . . . . .
H70 H 0.391807 0.695655 0.496365 0.072 Uiso 1 1 calc R . . . .
C43 C 0.3824(4) -0.1641(7) 0.6006(6) 0.067(3) Uani 1 1 d . . . . .
H43 H 0.409839 -0.174679 0.580592 0.081 Uiso 1 1 calc R . . . .
C54 C 0.5446(4) 0.5049(6) 0.2532(6) 0.045(3) Uani 1 1 d . . . . .
O9 O 0.4361(4) 0.0658(8) 0.5054(7) 0.134(4) Uani 1 1 d . U . . .
C48 C 0.4517(4) 0.4827(7) 0.5252(5) 0.061(3) Uani 1 1 d . . . . .
H48 H 0.456674 0.480758 0.574088 0.073 Uiso 1 1 calc R . . . .
C87 C 0.3801(4) 0.2276(7) 0.3971(6) 0.058(3) Uani 1 1 d . . . . .
H87 H 0.355251 0.201321 0.416107 0.070 Uiso 1 1 calc R . . . .
C5 C 0.1611(4) 0.0296(8) 0.5876(8) 0.068(3) Uani 1 1 d . . . . .
C44 C 0.3774(4) -0.1691(8) 0.6711(6) 0.069(3) Uani 1 1 d . . . . .
H44 H 0.400980 -0.185093 0.699779 0.083 Uiso 1 1 calc R . . . .
C85 C 0.4204(3) 0.2734(6) 0.2995(5) 0.053(3) Uani 1 1 d . . . . .
H85 H 0.422659 0.278482 0.250183 0.063 Uiso 1 1 calc R . . . .
C65 C 0.4800(4) 0.6464(7) 0.1710(5) 0.054(3) Uani 1 1 d . . . . .
H65 H 0.468705 0.591077 0.178279 0.065 Uiso 1 1 calc R . . . .
C15 C 0.2151(4) 0.3428(8) 0.6281(6) 0.071(4) Uani 1 1 d . . . . .
H15 H 0.242056 0.370561 0.631844 0.086 Uiso 1 1 calc R . . . .
C25 C 0.3740(4) 0.3225(8) 0.6248(6) 0.072(3) Uani 1 1 d . . . . .
H25 H 0.399483 0.349198 0.608484 0.087 Uiso 1 1 calc R . . . .
C61 C 0.5137(4) 0.7699(7) 0.2141(5) 0.061(3) Uani 1 1 d . . . . .
H61 H 0.525581 0.800871 0.251997 0.074 Uiso 1 1 calc R . . . .
C11 C 0.1668(4) 0.2279(7) 0.6546(5) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.161358 0.174739 0.676385 0.073 Uiso 1 1 calc R . . . .
C30 C 0.1857(5) -0.2742(9) 0.5854(6) 0.079(4) Uani 1 1 d . . . . .
H30 H 0.190965 -0.319670 0.553989 0.095 Uiso 1 1 calc R . . . .
C58 C 0.5549(4) 0.8408(8) 0.4221(6) 0.070(4) Uani 1 1 d . . . . .
H58 H 0.547692 0.895865 0.438784 0.085 Uiso 1 1 calc R . . . .
C76 C 0.6224(4) 0.2747(8) 0.3453(6) 0.069(3) Uani 1 1 d . . . . .
H76 H 0.650070 0.294118 0.331685 0.083 Uiso 1 1 calc R . . . .
C2 C 0.3356(5) 0.0689(7) 0.5193(6) 0.071(4) Uani 1 1 d . . . . .
H2 H 0.362930 0.074235 0.497786 0.086 Uiso 1 1 calc R . . . .
C69 C 0.3622(4) 0.7211(8) 0.4026(6) 0.070(3) Uani 1 1 d . . . . .
H69 H 0.334495 0.732836 0.421085 0.085 Uiso 1 1 calc R . . . .
C83 C 0.5081(3) 0.2325(8) 0.1976(6) 0.063(3) Uani 1 1 d . . . . .
H83 H 0.516766 0.194897 0.233737 0.075 Uiso 1 1 calc R . . . .
C64 C 0.4787(4) 0.6819(8) 0.1044(6) 0.062(3) Uani 1 1 d . . . . .
H64 H 0.466019 0.651210 0.066915 0.075 Uiso 1 1 calc R . . . .
N6 N 0.0974(5) 0.0151(8) 0.6264(7) 0.093(4) Uani 1 1 d . U . . .
C3 C 0.2980(5) 0.0637(7) 0.4856(7) 0.071(4) Uani 1 1 d . . . . .
H3 H 0.293415 0.064125 0.436537 0.085 Uiso 1 1 calc R . . . .
C86 C 0.3836(3) 0.2382(7) 0.3280(6) 0.063(3) Uani 1 1 d . . . . .
H86 H 0.360668 0.221466 0.298351 0.076 Uiso 1 1 calc R . . . .
C20 C 0.2680(4) 0.2282(9) 0.9134(5) 0.073(4) Uani 1 1 d . . . . .
H20 H 0.283103 0.198810 0.949063 0.087 Uiso 1 1 calc R . . . .
C79 C 0.4853(3) 0.3696(8) 0.1605(5) 0.054(3) Uani 1 1 d . . . . .
H79 H 0.479224 0.427386 0.170837 0.064 Uiso 1 1 calc R . . . .
C21 C 0.2657(5) 0.1940(8) 0.8462(5) 0.076(4) Uani 1 1 d . . . . .
H21 H 0.277878 0.139891 0.836459 0.092 Uiso 1 1 calc R . . . .
C24 C 0.3679(3) 0.3090(7) 0.6961(6) 0.068(3) Uani 1 1 d . . . . .
H24 H 0.390072 0.323641 0.728018 0.082 Uiso 1 1 calc R . . . .
C42 C 0.3476(4) -0.1435(7) 0.5568(6) 0.067(3) Uani 1 1 d . . . . .
H42 H 0.351267 -0.141558 0.507616 0.081 Uiso 1 1 calc R . . . .
C53 C 0.6871(4) 0.4979(11) 0.3301(11) 0.114(6) Uani 1 1 d . . . . .
H53A H 0.676867 0.480928 0.283779 0.171 Uiso 1 1 calc GR . . . .
H53B H 0.711773 0.462757 0.343248 0.171 Uiso 1 1 calc GR . . . .
H53C H 0.695641 0.557786 0.329185 0.171 Uiso 1 1 calc GR . . . .
C32 C 0.1360(4) -0.1896(8) 0.6482(6) 0.069(3) Uani 1 1 d . . . . .
H32 H 0.107350 -0.175538 0.660903 0.083 Uiso 1 1 calc R . . . .
C81 C 0.4922(5) 0.2574(11) 0.0777(7) 0.091(5) Uani 1 1 d . . . . .
H81 H 0.491644 0.237638 0.030885 0.109 Uiso 1 1 calc R . . . .
C68 C 0.3696(3) 0.7262(7) 0.3319(6) 0.064(3) Uani 1 1 d . . . . .
H68 H 0.347281 0.743987 0.301273 0.077 Uiso 1 1 calc R . . . .
C1 C 0.3603(4) 0.0675(7) 0.6437(6) 0.065(3) Uani 1 1 d . . . . .
H1A H 0.370867 0.125765 0.649287 0.097 Uiso 1 1 calc GR . . . .
H1B H 0.384272 0.030203 0.630791 0.097 Uiso 1 1 calc GR . . . .
H1C H 0.347750 0.047923 0.687735 0.097 Uiso 1 1 calc GR . . . .
C75 C 0.6187(4) 0.2081(10) 0.3906(8) 0.088(4) Uani 1 1 d . . . . .
H75 H 0.643569 0.182086 0.409739 0.105 Uiso 1 1 calc R . . . .
C56 C 0.6077(4) 0.7345(8) 0.3994(7) 0.069(3) Uani 1 1 d . . . . .
H56 H 0.636400 0.714343 0.401748 0.083 Uiso 1 1 calc R . . . .
C82 C 0.5046(4) 0.2040(9) 0.1304(7) 0.080(4) Uani 1 1 d . . . . .
H82 H 0.510957 0.146323 0.120074 0.096 Uiso 1 1 calc R . . . .
C67 C 0.4098(4) 0.7052(7) 0.3054(5) 0.061(3) Uani 1 1 d . . . . .
H67 H 0.413820 0.706372 0.256217 0.073 Uiso 1 1 calc R . . . .
C19 C 0.2482(5) 0.3052(9) 0.9278(7) 0.078(4) Uani 1 1 d . . . . .
H19 H 0.249781 0.329041 0.973336 0.094 Uiso 1 1 calc R . . . .
C14 C 0.1805(5) 0.3799(8) 0.5915(7) 0.084(4) Uani 1 1 d . . . . .
H14 H 0.185614 0.431218 0.566803 0.101 Uiso 1 1 calc R . . . .
C26 C 0.3433(4) 0.2970(7) 0.5788(6) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.347975 0.303483 0.530062 0.071 Uiso 1 1 calc R . . . .
C12 C 0.1334(4) 0.2695(8) 0.6188(7) 0.074(4) Uani 1 1 d . . . . .
H12 H 0.105928 0.243664 0.615256 0.089 Uiso 1 1 calc R . . . .
C18 C 0.2263(4) 0.3465(9) 0.8758(6) 0.072(4) Uani 1 1 d . . . . .
H18 H 0.211645 0.397784 0.886318 0.086 Uiso 1 1 calc R . . . .
O8 O 0.5052(3) 0.0430(9) 0.4882(9) 0.149(5) Uani 1 1 d . . . . .
C80 C 0.4803(5) 0.3405(11) 0.0929(6) 0.092(5) Uani 1 1 d . . . . .
H80 H 0.468922 0.376475 0.057647 0.111 Uiso 1 1 calc R . . . .
O2 O 0.3008(5) 0.6285(9) 0.5282(7) 0.191(7) Uani 1 1 d . . . . .
C57 C 0.5969(5) 0.8104(9) 0.4277(6) 0.086(4) Uani 1 1 d . . . . .
H57 H 0.617911 0.843121 0.451515 0.103 Uiso 1 1 calc R . . . .
C62 C 0.5130(4) 0.8061(8) 0.1474(6) 0.080(4) Uani 1 1 d . . . . .
H62 H 0.524504 0.861346 0.140235 0.095 Uiso 1 1 calc R . . . .
O10 O 0.4700(5) -0.0009(9) 0.5929(9) 0.171(6) Uani 1 1 d . U . . .
C13 C 0.1406(5) 0.3467(10) 0.5894(7) 0.088(4) Uani 1 1 d . . . . .
H13 H 0.117806 0.376908 0.567712 0.106 Uiso 1 1 calc R . . . .
C74 C 0.5781(5) 0.1790(9) 0.4081(7) 0.093(5) Uani 1 1 d . . . . .
H74 H 0.575027 0.129961 0.436607 0.112 Uiso 1 1 calc R . . . .
O3 O 0.3099(5) 0.4881(10) 0.5283(11) 0.212(9) Uani 1 1 d . . . . .
O4 O 0.2801(6) 0.5497(9) 0.4282(9) 0.180(6) Uani 1 1 d . U . . .
O5 O 0.2474(8) 0.5390(15) 0.5376(15) 0.262(11) Uani 1 1 d . U . . .
O7 O 0.4612(6) -0.0725(7) 0.4900(6) 0.171(7) Uani 1 1 d . . . . .
C6 C 0.1370(5) 0.0096(8) 0.5316(8) 0.086(4) Uani 1 1 d . . . . .
H6 H 0.145821 0.002302 0.484516 0.103 Uiso 1 1 calc R . . . .
C7 C 0.0966(6) 0.0023(10) 0.5593(9) 0.103(5) Uani 1 1 d . U . . .
H7 H 0.071491 -0.010384 0.533141 0.123 Uiso 1 1 calc R . . . .
H H 0.459(2) 0.499(4) 0.262(3) 0.001 Uiso 1 1 d . . . . .
HA H 0.278(2) 0.047(4) 0.742(3) 0.008(17) 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
Ru2 P4 2.360(3) . ?
Ru2 P3 2.370(3) . ?
Ru2 N8 2.098(9) . ?
Ru2 N10 2.135(10) . ?
Ru2 C54 1.846(12) . ?
Ru2 H 1.84(6) . ?
Ru1 P1 2.357(3) . ?
Ru1 P2 2.365(3) . ?
Ru1 N4 2.162(9) . ?
Ru1 N2 2.104(9) . ?
Ru1 C9 1.862(14) . ?
Ru1 HA 1.48(6) . ?
P4 C72 1.808(9) . ?
P4 C78 1.840(10) . ?
P4 C84 1.795(9) . ?
P3 C90 1.795(11) . ?
P3 C60 1.842(10) . ?
P3 C66 1.809(11) . ?
P1 C22 1.814(10) . ?
P1 C10 1.826(10) . ?
P1 C16 1.831(11) . ?
P2 C28 1.812(10) . ?
P2 C40 1.845(10) . ?
P2 C34 1.827(10) . ?
Cl1 O2 1.369(12) . ?
Cl1 O3 1.375(12) . ?
Cl1 O4 1.515(17) . ?
Cl1 O5 1.28(2) . ?
Cl2 O9 1.344(13) . ?
Cl2 O8 1.337(11) . ?
Cl2 O10 1.615(17) . ?
Cl2 O7 1.343(10) . ?
O6 C54 1.169(12) . ?
N8 N7 1.327(12) . ?
N8 C49 1.332(13) . ?
N10 N9 1.298(12) . ?
N10 C50 1.424(15) . ?
N3 N4 1.304(12) . ?
N3 C4 1.399(17) . ?
O1 C9 1.105(13) . ?
N4 C5 1.407(15) . ?
N2 C4 1.391(15) . ?
N2 N1 1.320(12) . ?
N7 C46 1.482(14) . ?
N7 C47 1.377(13) . ?
N11 N12 1.361(13) . ?
N11 C50 1.300(15) . ?
C22 C23 1.378(13) . ?
C22 C27 1.403(13) . ?
N12 C52 1.304(18) . ?
N12 C53 1.449(19) . ?
C72 C73 1.411(14) . ?
C72 C77 1.378(13) . ?
N9 C49 1.325(14) . ?
C89 H89 0.9500 . ?
C89 C88 1.366(13) . ?
C89 C84 1.430(12) . ?
C90 C59 1.393(14) . ?
C90 C55 1.380(14) . ?
C4 C3 1.380(17) . ?
C50 C51 1.393(17) . ?
C60 C65 1.352(13) . ?
C60 C61 1.387(14) . ?
C29 H29 0.9500 . ?
C29 C28 1.413(14) . ?
C29 C30 1.380(15) . ?
C88 H88 0.9500 . ?
C88 C87 1.405(14) . ?
C10 C15 1.393(15) . ?
C10 C11 1.397(14) . ?
C28 C33 1.373(13) . ?
C78 C83 1.391(15) . ?
C78 C79 1.363(14) . ?
C40 C41 1.393(14) . ?
C40 C45 1.378(13) . ?
N1 C2 1.369(14) . ?
N1 C1 1.440(14) . ?
N5 C5 1.342(17) . ?
N5 N6 1.369(15) . ?
C71 H71 0.9500 . ?
C71 C66 1.419(12) . ?
C71 C70 1.382(14) . ?
C16 C17 1.383(15) . ?
C16 C21 1.391(15) . ?
C84 C85 1.365(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 N6 1.41(2) . ?
C34 C39 1.399(15) . ?
C34 C35 1.363(14) . ?
C59 H59 0.9500 . ?
C59 C58 1.370(15) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.377(15) . ?
C51 H51 0.9500 . ?
C51 C52 1.37(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(15) . ?
C49 C48 1.435(15) . ?
C37 H37 0.9500 . ?
C37 C36 1.362(16) . ?
C37 C38 1.394(16) . ?
C36 H36 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.378(17) . ?
C31 C32 1.372(17) . ?
C38 H38 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.402(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.379(14) . ?
C73 H73 0.9500 . ?
C73 C74 1.362(15) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(16) . ?
C63 C62 1.364(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(15) . ?
C33 H33 0.9500 . ?
C33 C32 1.359(15) . ?
C77 H77 0.9500 . ?
C77 C76 1.357(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.340(16) . ?
C52 H52 0.9500 . ?
C66 C67 1.369(14) . ?
C27 H27 0.9500 . ?
C27 C26 1.412(14) . ?
C70 H70 0.9500 . ?
C70 C69 1.411(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.362(15) . ?
C43 C42 1.409(15) . ?
C48 H48 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.339(15) . ?
C5 C6 1.347(18) . ?
C44 H44 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.385(13) . ?
C65 H65 0.9500 . ?
C65 C64 1.394(14) . ?
C15 H15 0.9500 . ?
C15 C14 1.411(16) . ?
C25 H25 0.9500 . ?
C25 C24 1.394(15) . ?
C25 C26 1.363(15) . ?
C61 H61 0.9500 . ?
C61 C62 1.399(14) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(15) . ?
C30 H30 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.396(18) . ?
C76 H76 0.9500 . ?
C76 C75 1.365(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.338(17) . ?
C69 H69 0.9500 . ?
C69 C68 1.377(16) . ?
C83 H83 0.9500 . ?
C83 C82 1.368(16) . ?
C64 H64 0.9500 . ?
N6 C7 1.302(18) . ?
C3 H3 0.9500 . ?
C86 H86 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.397(15) . ?
C20 C19 1.387(18) . ?
C79 H79 0.9500 . ?
C79 C80 1.382(15) . ?
C21 H21 0.9500 . ?
C24 H24 0.9500 . ?
C42 H42 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C32 H32 0.9500 . ?
C81 H81 0.9500 . ?
C81 C82 1.37(2) . ?
C81 C80 1.39(2) . ?
C68 H68 0.9500 . ?
C68 C67 1.391(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C75 H75 0.9500 . ?
C75 C74 1.387(18) . ?
C56 H56 0.9500 . ?
C56 C57 1.355(17) . ?
C82 H82 0.9500 . ?
C67 H67 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.371(18) . ?
C14 H14 0.9500 . ?
C14 C13 1.348(18) . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.357(17) . ?
C18 H18 0.9500 . ?
C80 H80 0.9500 . ?
C57 H57 0.9500 . ?
C62 H62 0.9500 . ?
C13 H13 0.9500 . ?
C74 H74 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.37(2) . ?
C7 H7 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
P4 Ru2 P3 164.34(9) . . ?
P4 Ru2 H 82.6(18) . . ?
P3 Ru2 H 82.2(18) . . ?
N8 Ru2 P4 92.1(2) . . ?
N8 Ru2 P3 92.2(2) . . ?
N8 Ru2 N10 72.9(4) . . ?
N8 Ru2 H 92.4(19) . . ?
N10 Ru2 P4 94.9(2) . . ?
N10 Ru2 P3 100.8(2) . . ?
N10 Ru2 H 165(2) . . ?
C54 Ru2 P4 88.7(3) . . ?
C54 Ru2 P3 88.4(3) . . ?
C54 Ru2 N8 174.5(4) . . ?
C54 Ru2 N10 101.6(4) . . ?
C54 Ru2 H 93(2) . . ?
P1 Ru1 P2 165.04(10) . . ?
P1 Ru1 HA 86(2) . . ?
P2 Ru1 HA 79(2) . . ?
N4 Ru1 P1 100.7(2) . . ?
N4 Ru1 P2 94.2(2) . . ?
N4 Ru1 HA 167(2) . . ?
N2 Ru1 P1 90.7(2) . . ?
N2 Ru1 P2 92.3(2) . . ?
N2 Ru1 N4 73.3(4) . . ?
N2 Ru1 HA 96(2) . . ?
C9 Ru1 P1 88.6(3) . . ?
C9 Ru1 P2 89.5(3) . . ?
C9 Ru1 N4 102.7(5) . . ?
C9 Ru1 N2 175.8(5) . . ?
C9 Ru1 HA 88(3) . . ?
C72 P4 Ru2 114.6(3) . . ?
C72 P4 C78 103.3(5) . . ?
C78 P4 Ru2 115.2(4) . . ?
C84 P4 Ru2 113.8(3) . . ?
C84 P4 C72 106.0(4) . . ?
C84 P4 C78 102.7(4) . . ?
C90 P3 Ru2 117.0(3) . . ?
C90 P3 C60 103.9(4) . . ?
C90 P3 C66 104.2(5) . . ?
C60 P3 Ru2 114.4(4) . . ?
C66 P3 Ru2 112.8(3) . . ?
C66 P3 C60 103.1(5) . . ?
C22 P1 Ru1 115.0(3) . . ?
C22 P1 C10 102.8(5) . . ?
C22 P1 C16 101.0(5) . . ?
C10 P1 Ru1 116.1(4) . . ?
C10 P1 C16 103.2(5) . . ?
C16 P1 Ru1 116.6(4) . . ?
C28 P2 Ru1 116.9(4) . . ?
C28 P2 C40 105.7(5) . . ?
C28 P2 C34 101.3(4) . . ?
C40 P2 Ru1 111.3(3) . . ?
C34 P2 Ru1 116.5(3) . . ?
C34 P2 C40 103.7(5) . . ?
O2 Cl1 O3 108.5(12) . . ?
O2 Cl1 O4 110.4(9) . . ?
O3 Cl1 O4 107.9(11) . . ?
O5 Cl1 O2 111.3(13) . . ?
O5 Cl1 O3 105.4(14) . . ?
O5 Cl1 O4 113.1(15) . . ?
O9 Cl2 O10 98.1(8) . . ?
O8 Cl2 O9 110.8(9) . . ?
O8 Cl2 O10 107.4(9) . . ?
O8 Cl2 O7 116.1(9) . . ?
O7 Cl2 O9 120.4(10) . . ?
O7 Cl2 O10 100.9(8) . . ?
N7 N8 Ru2 137.8(7) . . ?
N7 N8 C49 108.2(9) . . ?
C49 N8 Ru2 114.1(7) . . ?
N9 N10 Ru2 119.2(8) . . ?
N9 N10 C50 112.1(9) . . ?
C50 N10 Ru2 128.7(7) . . ?
N4 N3 C4 111.6(9) . . ?
N3 N4 Ru1 120.8(8) . . ?
N3 N4 C5 108.8(10) . . ?
C5 N4 Ru1 130.2(9) . . ?
C4 N2 Ru1 115.4(8) . . ?
N1 N2 Ru1 140.0(7) . . ?
N1 N2 C4 104.6(9) . . ?
N8 N7 C46 122.8(9) . . ?
N8 N7 C47 110.6(10) . . ?
C47 N7 C46 126.6(10) . . ?
C50 N11 N12 104.2(10) . . ?
C23 C22 P1 122.3(7) . . ?
C23 C22 C27 119.4(9) . . ?
C27 C22 P1 118.3(8) . . ?
N11 N12 C53 120.0(12) . . ?
C52 N12 N11 111.6(12) . . ?
C52 N12 C53 128.3(13) . . ?
C73 C72 P4 125.0(8) . . ?
C77 C72 P4 119.3(8) . . ?
C77 C72 C73 115.7(9) . . ?
N10 N9 C49 112.1(9) . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C84 120.0(9) . . ?
C84 C89 H89 120.0 . . ?
C59 C90 P3 124.9(9) . . ?
C55 C90 P3 119.7(8) . . ?
C55 C90 C59 115.3(11) . . ?
N2 C4 N3 118.8(10) . . ?
C3 C4 N3 130.8(12) . . ?
C3 C4 N2 110.4(12) . . ?
O1 C9 Ru1 177.2(13) . . ?
N11 C50 N10 117.6(10) . . ?
N11 C50 C51 112.7(12) . . ?
C51 C50 N10 129.7(12) . . ?
C65 C60 P3 122.1(8) . . ?
C65 C60 C61 118.7(9) . . ?
C61 C60 P3 119.0(7) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C30 C29 C28 117.9(12) . . ?
C89 C88 H88 120.0 . . ?
C89 C88 C87 119.9(10) . . ?
C87 C88 H88 120.0 . . ?
C15 C10 P1 124.7(9) . . ?
C15 C10 C11 119.2(10) . . ?
C11 C10 P1 116.1(8) . . ?
C29 C28 P2 123.7(9) . . ?
C33 C28 P2 118.2(8) . . ?
C33 C28 C29 118.1(10) . . ?
C83 C78 P4 117.4(9) . . ?
C79 C78 P4 122.8(9) . . ?
C79 C78 C83 119.5(10) . . ?
C41 C40 P2 118.6(8) . . ?
C45 C40 P2 119.2(8) . . ?
C45 C40 C41 121.5(9) . . ?
N2 N1 C2 110.8(11) . . ?
N2 N1 C1 123.0(9) . . ?
C2 N1 C1 126.2(11) . . ?
C5 N5 N6 103.5(11) . . ?
C66 C71 H71 119.4 . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C66 121.1(10) . . ?
C17 C16 P1 121.2(8) . . ?
C17 C16 C21 119.8(10) . . ?
C21 C16 P1 118.9(9) . . ?
C89 C84 P4 119.8(7) . . ?
C85 C84 P4 122.4(7) . . ?
C85 C84 C89 117.8(9) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(10) . . ?
C24 C23 H23 119.9 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
C39 C34 P2 118.6(8) . . ?
C35 C34 P2 123.5(8) . . ?
C35 C34 C39 117.9(10) . . ?
C90 C59 H59 118.5 . . ?
C58 C59 C90 123.0(12) . . ?
C58 C59 H59 118.5 . . ?
N7 C46 H46A 109.5 . . ?
N7 C46 H46B 109.5 . . ?
N7 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.9(10) . . ?
C38 C39 H39 119.6 . . ?
C50 C51 H51 128.5 . . ?
C52 C51 C50 102.9(14) . . ?
C52 C51 H51 128.5 . . ?
C40 C41 H41 120.5 . . ?
C42 C41 C40 119.0(10) . . ?
C42 C41 H41 120.5 . . ?
C34 C35 H35 118.9 . . ?
C34 C35 C36 122.3(11) . . ?
C36 C35 H35 118.9 . . ?
N8 C49 C48 107.6(11) . . ?
N9 C49 N8 121.7(9) . . ?
N9 C49 C48 130.6(10) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(10) . . ?
C38 C37 H37 119.8 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.0(11) . . ?
C37 C36 H36 120.5 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C32 C31 C30 119.0(12) . . ?
C39 C38 C37 119.5(11) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C90 C55 H55 118.3 . . ?
C90 C55 C56 123.4(12) . . ?
C56 C55 H55 118.3 . . ?
C40 C45 H45 120.5 . . ?
C40 C45 C44 119.1(10) . . ?
C44 C45 H45 120.5 . . ?
C72 C73 H73 119.3 . . ?
C74 C73 C72 121.4(11) . . ?
C74 C73 H73 119.3 . . ?
C64 C63 H63 120.4 . . ?
C62 C63 H63 120.4 . . ?
C62 C63 C64 119.3(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(11) . . ?
C18 C17 H17 120.0 . . ?
C28 C33 H33 118.4 . . ?
C32 C33 C28 123.2(11) . . ?
C32 C33 H33 118.4 . . ?
C72 C77 H77 118.4 . . ?
C76 C77 C72 123.2(11) . . ?
C76 C77 H77 118.4 . . ?
N7 C47 H47 126.5 . . ?
C48 C47 N7 107.0(11) . . ?
C48 C47 H47 126.5 . . ?
N12 C52 C51 108.4(13) . . ?
N12 C52 H52 125.8 . . ?
C51 C52 H52 125.8 . . ?
C71 C66 P3 117.7(8) . . ?
C67 C66 P3 125.1(8) . . ?
C67 C66 C71 116.9(10) . . ?
C22 C27 H27 120.3 . . ?
C22 C27 C26 119.4(10) . . ?
C26 C27 H27 120.3 . . ?
C71 C70 H70 120.0 . . ?
C71 C70 C69 120.0(10) . . ?
C69 C70 H70 120.0 . . ?
C44 C43 H43 119.5 . . ?
C44 C43 C42 121.0(10) . . ?
C42 C43 H43 119.5 . . ?
O6 C54 Ru2 174.8(10) . . ?
C49 C48 H48 126.7 . . ?
C47 C48 C49 106.7(10) . . ?
C47 C48 H48 126.7 . . ?
C88 C87 H87 119.9 . . ?
C86 C87 C88 120.2(10) . . ?
C86 C87 H87 119.9 . . ?
N5 C5 N4 114.7(12) . . ?
N5 C5 C6 113.3(13) . . ?
C6 C5 N4 132.0(14) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 119.9(11) . . ?
C43 C44 H44 120.0 . . ?
C84 C85 H85 119.2 . . ?
C84 C85 C86 121.6(10) . . ?
C86 C85 H85 119.2 . . ?
C60 C65 H65 119.3 . . ?
C60 C65 C64 121.4(11) . . ?
C64 C65 H65 119.3 . . ?
C10 C15 H15 121.6 . . ?
C10 C15 C14 116.9(13) . . ?
C14 C15 H15 121.6 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C26 C25 C24 119.6(11) . . ?
C60 C61 H61 119.6 . . ?
C60 C61 C62 120.8(10) . . ?
C62 C61 H61 119.6 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(11) . . ?
C12 C11 H11 119.6 . . ?
C29 C30 H30 118.8 . . ?
C31 C30 C29 122.5(13) . . ?
C31 C30 H30 118.8 . . ?
C59 C58 H58 120.4 . . ?
C59 C58 C57 119.1(12) . . ?
C57 C58 H58 120.4 . . ?
C77 C76 H76 119.9 . . ?
C77 C76 C75 120.2(12) . . ?
C75 C76 H76 119.9 . . ?
N1 C2 H2 125.5 . . ?
C3 C2 N1 109.0(12) . . ?
C3 C2 H2 125.5 . . ?
C70 C69 H69 120.4 . . ?
C68 C69 C70 119.1(11) . . ?
C68 C69 H69 120.4 . . ?
C78 C83 H83 120.3 . . ?
C82 C83 C78 119.4(13) . . ?
C82 C83 H83 120.3 . . ?
C63 C64 C65 119.9(11) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
N5 N6 C8 118.7(14) . . ?
C7 N6 N5 109.8(15) . . ?
C7 N6 C8 131.6(18) . . ?
C4 C3 H3 127.4 . . ?
C2 C3 C4 105.1(12) . . ?
C2 C3 H3 127.4 . . ?
C87 C86 C85 120.5(11) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(13) . . ?
C78 C79 H79 119.3 . . ?
C78 C79 C80 121.3(12) . . ?
C80 C79 H79 119.3 . . ?
C16 C21 C20 119.3(12) . . ?
C16 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C24 C25 120.6(10) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C41 C42 C43 119.3(10) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
N12 C53 H53A 109.5 . . ?
N12 C53 H53B 109.5 . . ?
N12 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.4(12) . . ?
C33 C32 H32 120.3 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 119.9(12) . . ?
C80 C81 H81 120.0 . . ?
C69 C68 H68 120.2 . . ?
C69 C68 C67 119.7(11) . . ?
C67 C68 H68 120.2 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C76 C75 H75 120.5 . . ?
C76 C75 C74 119.0(12) . . ?
C74 C75 H75 120.5 . . ?
C55 C56 H56 120.7 . . ?
C57 C56 C55 118.7(13) . . ?
C57 C56 H56 120.7 . . ?
C83 C82 H82 119.5 . . ?
C81 C82 C83 121.0(13) . . ?
C81 C82 H82 119.5 . . ?
C66 C67 C68 123.1(10) . . ?
C66 C67 H67 118.5 . . ?
C68 C67 H67 118.5 . . ?
C20 C19 H19 120.4 . . ?
C18 C19 C20 119.3(12) . . ?
C18 C19 H19 120.4 . . ?
C15 C14 H14 118.0 . . ?
C13 C14 C15 123.9(13) . . ?
C13 C14 H14 118.0 . . ?
C27 C26 H26 119.7 . . ?
C25 C26 C27 120.6(10) . . ?
C25 C26 H26 119.7 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(13) . . ?
C13 C12 H12 120.1 . . ?
C17 C18 C19 121.6(13) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C79 C80 C81 118.5(14) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C58 C57 H57 119.9 . . ?
C56 C57 C58 120.3(12) . . ?
C56 C57 H57 119.9 . . ?
C63 C62 C61 120.0(11) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C14 C13 C12 119.1(13) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C73 C74 C75 120.2(13) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C5 C6 H6 128.6 . . ?
C5 C6 C7 102.9(15) . . ?
C7 C6 H6 128.6 . . ?
N6 C7 C6 110.6(17) . . ?
N6 C7 H7 124.7 . . ?
C6 C7 H7 124.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru2 P4 C72 C73 126.6(8) . . . . ?
Ru2 P4 C72 C77 -54.9(9) . . . . ?
Ru2 P4 C78 C83 163.5(7) . . . . ?
Ru2 P4 C78 C79 -22.5(10) . . . . ?
Ru2 P4 C84 C89 -72.3(8) . . . . ?
Ru2 P4 C84 C85 106.6(8) . . . . ?
Ru2 P3 C90 C59 -146.8(8) . . . . ?
Ru2 P3 C90 C55 35.8(9) . . . . ?
Ru2 P3 C60 C65 37.0(10) . . . . ?
Ru2 P3 C60 C61 -148.0(9) . . . . ?
Ru2 P3 C66 C71 71.1(8) . . . . ?
Ru2 P3 C66 C67 -102.2(10) . . . . ?
Ru2 N8 N7 C46 1.0(15) . . . . ?
Ru2 N8 N7 C47 179.7(7) . . . . ?
Ru2 N8 C49 N9 -2.5(13) . . . . ?
Ru2 N8 C49 C48 179.4(6) . . . . ?
Ru2 N10 N9 C49 -0.3(12) . . . . ?
Ru2 N10 C50 N11 10.2(14) . . . . ?
Ru2 N10 C50 C51 -167.3(9) . . . . ?
Ru1 P1 C22 C23 -103.5(9) . . . . ?
Ru1 P1 C22 C27 76.8(8) . . . . ?
Ru1 P1 C10 C15 -143.1(8) . . . . ?
Ru1 P1 C10 C11 36.3(8) . . . . ?
Ru1 P1 C16 C17 -144.8(8) . . . . ?
Ru1 P1 C16 C21 38.1(11) . . . . ?
Ru1 P2 C28 C29 129.8(8) . . . . ?
Ru1 P2 C28 C33 -51.5(9) . . . . ?
Ru1 P2 C40 C41 -68.8(8) . . . . ?
Ru1 P2 C40 C45 102.2(9) . . . . ?
Ru1 P2 C34 C39 164.4(7) . . . . ?
Ru1 P2 C34 C35 -17.5(10) . . . . ?
Ru1 N4 C5 N5 12.9(16) . . . . ?
Ru1 N4 C5 C6 -166.2(11) . . . . ?
Ru1 N2 C4 N3 -1.8(12) . . . . ?
Ru1 N2 C4 C3 179.2(7) . . . . ?
Ru1 N2 N1 C2 -178.9(8) . . . . ?
Ru1 N2 N1 C1 1.1(17) . . . . ?
P4 C72 C73 C74 179.5(10) . . . . ?
P4 C72 C77 C76 177.2(9) . . . . ?
P4 C78 C83 C82 176.1(9) . . . . ?
P4 C78 C79 C80 -173.5(9) . . . . ?
P4 C84 C85 C86 -178.0(8) . . . . ?
P3 C90 C59 C58 -174.3(8) . . . . ?
P3 C90 C55 C56 177.6(8) . . . . ?
P3 C60 C65 C64 174.9(9) . . . . ?
P3 C60 C61 C62 -175.8(10) . . . . ?
P3 C66 C67 C68 175.1(9) . . . . ?
P1 C22 C23 C24 178.2(9) . . . . ?
P1 C22 C27 C26 -178.8(8) . . . . ?
P1 C10 C15 C14 176.0(8) . . . . ?
P1 C10 C11 C12 -177.7(9) . . . . ?
P1 C16 C17 C18 -174.9(9) . . . . ?
P1 C16 C21 C20 172.5(10) . . . . ?
P2 C28 C33 C32 178.9(8) . . . . ?
P2 C40 C41 C42 172.9(8) . . . . ?
P2 C40 C45 C44 -173.6(9) . . . . ?
P2 C34 C39 C38 179.9(9) . . . . ?
P2 C34 C35 C36 -179.3(9) . . . . ?
N8 N7 C47 C48 0.0(12) . . . . ?
N8 C49 C48 C47 1.6(12) . . . . ?
N10 N9 C49 N8 1.8(15) . . . . ?
N10 N9 C49 C48 179.5(10) . . . . ?
N10 C50 C51 C52 178.5(11) . . . . ?
N3 N4 C5 N5 -172.4(10) . . . . ?
N3 N4 C5 C6 8.5(18) . . . . ?
N3 C4 C3 C2 -178.6(11) . . . . ?
N4 N3 C4 N2 1.1(13) . . . . ?
N4 N3 C4 C3 180.0(11) . . . . ?
N4 C5 C6 C7 179.5(13) . . . . ?
N2 C4 C3 C2 0.3(13) . . . . ?
N2 N1 C2 C3 -1.2(14) . . . . ?
N7 N8 C49 N9 176.5(9) . . . . ?
N7 N8 C49 C48 -1.6(11) . . . . ?
N7 C47 C48 C49 -0.9(12) . . . . ?
N11 N12 C52 C51 -3.5(15) . . . . ?
N11 C50 C51 C52 0.8(14) . . . . ?
C22 P1 C10 C15 -16.7(10) . . . . ?
C22 P1 C10 C11 162.7(7) . . . . ?
C22 P1 C16 C17 89.8(10) . . . . ?
C22 P1 C16 C21 -87.3(10) . . . . ?
C22 C23 C24 C25 3.2(18) . . . . ?
C22 C27 C26 C25 -2.1(16) . . . . ?
N12 N11 C50 N10 179.2(9) . . . . ?
N12 N11 C50 C51 -2.8(13) . . . . ?
C72 P4 C78 C83 37.8(9) . . . . ?
C72 P4 C78 C79 -148.2(9) . . . . ?
C72 P4 C84 C89 54.5(9) . . . . ?
C72 P4 C84 C85 -126.6(9) . . . . ?
C72 C73 C74 C75 3(2) . . . . ?
C72 C77 C76 C75 2.7(19) . . . . ?
N9 N10 C50 N11 -173.1(9) . . . . ?
N9 N10 C50 C51 9.4(16) . . . . ?
N9 C49 C48 C47 -176.3(11) . . . . ?
C89 C88 C87 C86 -1.3(16) . . . . ?
C89 C84 C85 C86 1.0(15) . . . . ?
C90 P3 C60 C65 165.7(9) . . . . ?
C90 P3 C60 C61 -19.3(10) . . . . ?
C90 P3 C66 C71 -56.7(9) . . . . ?
C90 P3 C66 C67 130.0(10) . . . . ?
C90 C59 C58 C57 -5.6(17) . . . . ?
C90 C55 C56 C57 -0.5(17) . . . . ?
C4 N3 N4 Ru1 0.1(11) . . . . ?
C4 N3 N4 C5 -175.3(9) . . . . ?
C4 N2 N1 C2 1.3(12) . . . . ?
C4 N2 N1 C1 -178.8(10) . . . . ?
C50 N10 N9 C49 -177.3(8) . . . . ?
C50 N11 N12 C52 3.9(13) . . . . ?
C50 N11 N12 C53 -178.6(12) . . . . ?
C50 C51 C52 N12 1.6(14) . . . . ?
C60 P3 C90 C59 86.1(9) . . . . ?
C60 P3 C90 C55 -91.3(8) . . . . ?
C60 P3 C66 C71 -164.9(8) . . . . ?
C60 P3 C66 C67 21.8(11) . . . . ?
C60 C65 C64 C63 1.1(18) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C29 C28 C33 C32 -2.3(15) . . . . ?
C88 C89 C84 P4 179.2(8) . . . . ?
C88 C89 C84 C85 0.2(15) . . . . ?
C88 C87 C86 C85 2.5(17) . . . . ?
C10 P1 C22 C23 129.3(9) . . . . ?
C10 P1 C22 C27 -50.4(9) . . . . ?
C10 P1 C16 C17 -16.3(10) . . . . ?
C10 P1 C16 C21 166.6(9) . . . . ?
C10 C15 C14 C13 5.7(19) . . . . ?
C10 C11 C12 C13 -2.0(18) . . . . ?
C28 P2 C40 C41 59.1(9) . . . . ?
C28 P2 C40 C45 -129.9(9) . . . . ?
C28 P2 C34 C39 36.5(9) . . . . ?
C28 P2 C34 C35 -145.5(9) . . . . ?
C28 C29 C30 C31 -0.8(18) . . . . ?
C28 C33 C32 C31 0.9(17) . . . . ?
C78 P4 C72 C73 -107.3(9) . . . . ?
C78 P4 C72 C77 71.2(9) . . . . ?
C78 P4 C84 C89 162.6(8) . . . . ?
C78 P4 C84 C85 -18.5(10) . . . . ?
C78 C83 C82 C81 -0.1(19) . . . . ?
C78 C79 C80 C81 -4.4(18) . . . . ?
C40 P2 C28 C29 5.4(10) . . . . ?
C40 P2 C28 C33 -175.9(8) . . . . ?
C40 P2 C34 C39 -72.9(9) . . . . ?
C40 P2 C34 C35 105.1(9) . . . . ?
C40 C41 C42 C43 -1.4(16) . . . . ?
C40 C45 C44 C43 2.9(18) . . . . ?
N1 N2 C4 N3 178.1(9) . . . . ?
N1 N2 C4 C3 -1.0(12) . . . . ?
N1 C2 C3 C4 0.5(14) . . . . ?
N5 C5 C6 C7 0.4(16) . . . . ?
N5 N6 C7 C6 2.0(18) . . . . ?
C71 C66 C67 C68 1.7(17) . . . . ?
C71 C70 C69 C68 -1.4(18) . . . . ?
C16 P1 C22 C23 22.9(10) . . . . ?
C16 P1 C22 C27 -156.8(8) . . . . ?
C16 P1 C10 C15 88.0(10) . . . . ?
C16 P1 C10 C11 -92.6(8) . . . . ?
C16 C17 C18 C19 1.7(18) . . . . ?
C84 P4 C72 C73 0.3(10) . . . . ?
C84 P4 C72 C77 178.8(8) . . . . ?
C84 P4 C78 C83 -72.3(8) . . . . ?
C84 P4 C78 C79 101.7(9) . . . . ?
C84 C89 C88 C87 -0.1(15) . . . . ?
C84 C85 C86 C87 -2.3(17) . . . . ?
C23 C22 C27 C26 1.5(15) . . . . ?
C8 N6 C7 C6 -179.4(15) . . . . ?
C34 P2 C28 C29 -102.5(9) . . . . ?
C34 P2 C28 C33 76.2(8) . . . . ?
C34 P2 C40 C41 165.2(8) . . . . ?
C34 P2 C40 C45 -23.8(10) . . . . ?
C34 C39 C38 C37 -1.8(17) . . . . ?
C34 C35 C36 C37 0.9(17) . . . . ?
C59 C90 C55 C56 -0.1(14) . . . . ?
C59 C58 C57 C56 4.9(18) . . . . ?
C46 N7 C47 C48 178.6(10) . . . . ?
C39 C34 C35 C36 -1.3(16) . . . . ?
C41 C40 C45 C44 -2.9(16) . . . . ?
C35 C34 C39 C38 1.7(16) . . . . ?
C49 N8 N7 C46 -177.6(9) . . . . ?
C49 N8 N7 C47 1.0(11) . . . . ?
C36 C37 C38 C39 1.4(17) . . . . ?
C38 C37 C36 C35 -1.0(17) . . . . ?
C55 C90 C59 C58 3.2(15) . . . . ?
C55 C56 C57 C58 -1.9(19) . . . . ?
C45 C40 C41 C42 2.2(16) . . . . ?
C73 C72 C77 C76 -4.2(16) . . . . ?
C17 C16 C21 C20 -4.7(18) . . . . ?
C77 C72 C73 C74 1.0(17) . . . . ?
C77 C76 C75 C74 2(2) . . . . ?
C66 P3 C90 C59 -21.6(10) . . . . ?
C66 P3 C90 C55 161.1(8) . . . . ?
C66 P3 C60 C65 -85.8(10) . . . . ?
C66 P3 C60 C61 89.2(10) . . . . ?
C66 C71 C70 C69 0.0(16) . . . . ?
C27 C22 C23 C24 -2.1(16) . . . . ?
C70 C71 C66 P3 -174.0(8) . . . . ?
C70 C71 C66 C67 -0.2(15) . . . . ?
C70 C69 C68 C67 2.8(18) . . . . ?
C5 N5 N6 C8 179.6(13) . . . . ?
C5 N5 N6 C7 -1.6(16) . . . . ?
C5 C6 C7 N6 -1.4(17) . . . . ?
C44 C43 C42 C41 1.5(18) . . . . ?
C65 C60 C61 C62 -0.6(19) . . . . ?
C15 C10 C11 C12 1.8(16) . . . . ?
C15 C14 C13 C12 -6(2) . . . . ?
C61 C60 C65 C64 -0.1(17) . . . . ?
C11 C10 C15 C14 -3.4(15) . . . . ?
C11 C12 C13 C14 4(2) . . . . ?
C30 C29 C28 P2 -179.1(9) . . . . ?
C30 C29 C28 C33 2.2(15) . . . . ?
C30 C31 C32 C33 0.7(18) . . . . ?
C76 C75 C74 C73 -5(2) . . . . ?
C69 C68 C67 C66 -3.1(19) . . . . ?
C83 C78 C79 C80 0.4(16) . . . . ?
C64 C63 C62 C61 1(2) . . . . ?
N6 N5 C5 N4 -178.6(10) . . . . ?
N6 N5 C5 C6 0.7(15) . . . . ?
C20 C19 C18 C17 -3.0(19) . . . . ?
C79 C78 C83 C82 1.9(16) . . . . ?
C21 C16 C17 C18 2.2(17) . . . . ?
C21 C20 C19 C18 0(2) . . . . ?
C24 C25 C26 C27 3.2(18) . . . . ?
C42 C43 C44 C45 -2.3(19) . . . . ?
C53 N12 C52 C51 179.3(13) . . . . ?
C32 C31 C30 C29 -1(2) . . . . ?
C1 N1 C2 C3 178.9(11) . . . . ?
C82 C81 C80 C79 6(2) . . . . ?
C19 C20 C21 C16 3(2) . . . . ?
C26 C25 C24 C23 -3.7(19) . . . . ?
C80 C81 C82 C83 -4(2) . . . . ?
C62 C63 C64 C65 -1.4(18) . . . . ?

_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 0.008 0.024 0.323 194.6 30.0 ?
2 -0.008 -0.024 0.823 194.6 30.0 ?
3 0.257 0.560 0.189 186.2 34.7 ?
4 0.243 0.560 0.689 186.2 34.8 ?
5 0.508 0.976 0.323 194.6 30.0 ?
6 0.492 0.024 0.823 194.6 30.0 ?
7 0.757 0.440 0.189 186.2 34.7 ?
8 0.743 0.440 0.689 186.2 34.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.431
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_[2b]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2205791'
loop_
_audit_author_name
_audit_author_address
'LITON SEIKH'
;Post graduate student IIT Bombay
India
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2023-01-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H38.828 I2 N6 O P2 Ru, Cl O4'
_chemical_formula_sum            'C45 H38.83 Cl I2 N6 O5 P2 Ru'
_chemical_formula_weight         1195.91
_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'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0163(5)
_cell_length_b                   16.9641(4)
_cell_length_c                   17.1008(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.826(3)
_cell_angle_gamma                90
_cell_volume                     4582.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17254
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      21.9350
_cell_measurement_theta_min      1.8610
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    1.870
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.849
_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 brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2351
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48316
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.762
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7813
_reflns_number_total             8051
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.162
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00101(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.166
_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)+(0.0284P)²+30.0467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ru1-H
 1.51 with sigma of 0.02
 C3-I1A
 1.8 with sigma of 0.02
3. Others
 Sof(I1A)=1-FVAR(1)
 Sof(I1)=Sof(H2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C23(H23), C24(H24), C11(H11), C41(H41), C33(H33), C7(H7), C15(H15),
 C27(H27), C45(H45), C19(H19), C2(H2), C42(H42), C29(H29), C44(H44), C21(H21),
 C38(H38), C37(H37), C36(H36), C25(H25), C20(H20), C32(H32), C12(H12), C17(H17),
  C31(H31), C43(H43), C26(H26), C14(H14), C35(H35), C30(H30), C18(H18), C13(H13)
4.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.53142(3) 0.64132(2) 0.32979(2) 0.01835(13) Uani 1 1 d D . . . .
I1 I 0.89499(12) 0.59194(15) 0.35428(19) 0.0297(4) Uani 0.828(14) 1 d . . P A 1
I2 I 0.71555(3) 0.74081(3) 0.12231(3) 0.04657(16) Uani 1 1 d . . . . .
P1 P 0.57333(8) 0.73313(8) 0.44237(8) 0.0178(3) Uani 1 1 d . . . . .
P2 P 0.45862(9) 0.56963(8) 0.20574(8) 0.0196(3) Uani 1 1 d . . . . .
Cl1 Cl 0.37652(10) 1.12181(10) 0.12890(10) 0.0399(4) Uani 1 1 d . . . . .
O1 O 0.4410(3) 0.5473(3) 0.4186(3) 0.0333(10) Uani 1 1 d . . . . .
N4 N 0.6090(3) 0.6973(3) 0.2732(3) 0.0242(10) Uani 1 1 d . . . . .
N3 N 0.6855(3) 0.6723(3) 0.2890(3) 0.0227(10) Uani 1 1 d . . . . .
N2 N 0.6491(3) 0.5746(3) 0.3682(3) 0.0250(10) Uani 1 1 d . . . . .
N1 N 0.6860(3) 0.5110(3) 0.4125(3) 0.0285(11) Uani 1 1 d . . . . .
O2 O 0.4506(3) 1.1096(4) 0.2031(3) 0.0572(14) Uani 1 1 d . . . . .
N5 N 0.5184(3) 0.8023(3) 0.2099(3) 0.0240(10) Uani 1 1 d . . . . .
N6 N 0.5092(3) 0.8544(3) 0.1493(3) 0.0293(11) Uani 1 1 d . . . . .
C6 C 0.6206(4) 0.7852(3) 0.1570(3) 0.0267(12) Uani 1 1 d . . . . .
C39 C 0.2994(3) 0.5824(3) 0.2222(3) 0.0246(12) Uani 1 1 d . . . . .
H39 H 0.328381 0.608356 0.274214 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7194(4) 0.7470(3) 0.5943(3) 0.0267(12) Uani 1 1 d . . . . .
H23 H 0.725402 0.799603 0.578271 0.032 Uiso 1 1 calc R U . . .
C28 C 0.4667(4) 0.6106(3) 0.1097(3) 0.0245(12) Uani 1 1 d . . . . .
C10 C 0.6149(4) 0.8238(3) 0.4151(3) 0.0223(11) Uani 1 1 d . . . . .
C16 C 0.4907(4) 0.7670(3) 0.4790(3) 0.0238(11) Uani 1 1 d . . . . .
C22 C 0.6550(3) 0.6992(3) 0.5408(3) 0.0195(11) Uani 1 1 d . . . . .
C34 C 0.3435(3) 0.5590(3) 0.1727(3) 0.0232(11) Uani 1 1 d . . . . .
O3 O 0.3200(4) 1.0570(4) 0.1177(4) 0.0699(18) Uani 1 1 d . . . . .
C24 C 0.7748(4) 0.7177(4) 0.6711(4) 0.0319(13) Uani 1 1 d . . . . .
H24 H 0.818814 0.750367 0.706966 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4959(4) 0.4678(3) 0.2156(3) 0.0234(12) Uani 1 1 d . . . . .
C9 C 0.4746(3) 0.5844(3) 0.3835(3) 0.0210(11) Uani 1 1 d . . . . .
O4 O 0.4004(4) 1.1229(5) 0.0576(4) 0.078(2) Uani 1 1 d . . . . .
C11 C 0.6962(4) 0.8248(3) 0.4137(3) 0.0277(12) Uani 1 1 d . . . . .
H11 H 0.732246 0.780447 0.433444 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4460(4) 0.4061(3) 0.2245(4) 0.0314(13) Uani 1 1 d . . . . .
H41 H 0.389266 0.416034 0.219267 0.038 Uiso 1 1 calc R U . . .
C33 C 0.4201(4) 0.6793(4) 0.0790(4) 0.0311(13) Uani 1 1 d . . . . .
H33 H 0.384311 0.699625 0.105600 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5694(4) 0.8460(4) 0.1157(4) 0.0317(13) Uani 1 1 d . . . . .
H7 H 0.574867 0.876671 0.071510 0.038 Uiso 1 1 calc R U . . .
C15 C 0.5625(4) 0.8887(3) 0.3838(4) 0.0320(14) Uani 1 1 d . . . . .
H15 H 0.506744 0.889041 0.384029 0.038 Uiso 1 1 calc R U . . .
C27 C 0.6478(4) 0.6221(3) 0.5667(4) 0.0274(12) Uani 1 1 d . . . . .
H27 H 0.604490 0.588619 0.531197 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7824(4) 0.5657(4) 0.3720(4) 0.0314(13) Uani 1 1 d D . . . .
C45 C 0.5793(4) 0.4517(4) 0.2245(3) 0.0299(13) Uani 1 1 d . . . . .
H45 H 0.614845 0.493255 0.220173 0.036 Uiso 1 1 calc R U . . .
C4 C 0.7061(4) 0.6089(3) 0.3424(3) 0.0258(12) Uani 1 1 d . . . . .
C5 C 0.5857(3) 0.7596(3) 0.2162(3) 0.0248(12) Uani 1 1 d . . . . .
C19 C 0.3687(5) 0.8262(4) 0.5354(5) 0.0453(18) Uani 1 1 d . . . . .
H19 H 0.326912 0.848040 0.553506 0.054 Uiso 1 1 calc R U . . .
C2 C 0.7678(4) 0.5045(4) 0.4162(4) 0.0326(14) Uani 1 1 d . . . . .
H2 H 0.807185 0.464538 0.444652 0.039 Uiso 0.828(14) 1 calc R U P A 1
C42 C 0.4782(5) 0.3304(4) 0.2410(4) 0.0399(16) Uani 1 1 d . . . . .
H42 H 0.443680 0.288709 0.247034 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5171(4) 0.5812(4) 0.0691(4) 0.0350(14) Uani 1 1 d . . . . .
H29 H 0.548094 0.533882 0.088314 0.042 Uiso 1 1 calc R U . . .
C44 C 0.6108(5) 0.3750(4) 0.2397(4) 0.0376(15) Uani 1 1 d . . . . .
H44 H 0.666990 0.364349 0.243921 0.045 Uiso 1 1 calc R U . . .
C21 C 0.5132(4) 0.8014(4) 0.5582(4) 0.0337(14) Uani 1 1 d . . . . .
H21 H 0.571323 0.805254 0.593529 0.040 Uiso 1 1 calc R U . . .
C38 C 0.2130(4) 0.5685(4) 0.1966(4) 0.0340(14) Uani 1 1 d . . . . .
H38 H 0.183623 0.584068 0.231645 0.041 Uiso 1 1 calc R U . . .
C37 C 0.1696(4) 0.5320(4) 0.1204(4) 0.0361(15) Uani 1 1 d . . . . .
H37 H 0.110536 0.522627 0.102842 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2128(4) 0.5092(4) 0.0701(4) 0.0363(15) Uani 1 1 d . . . . .
H36 H 0.183222 0.484599 0.017412 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7663(4) 0.6421(4) 0.6956(4) 0.0309(13) Uani 1 1 d . . . . .
H25 H 0.804032 0.622838 0.748374 0.037 Uiso 1 1 calc R U . . .
C20 C 0.4517(5) 0.8302(4) 0.5864(4) 0.0414(16) Uani 1 1 d . . . . .
H20 H 0.467832 0.852585 0.641048 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4259(4) 0.7180(4) 0.0097(4) 0.0386(16) Uani 1 1 d . . . . .
H32 H 0.393478 0.764218 -0.011477 0.046 Uiso 1 1 calc R U . . .
C1 C 0.6424(4) 0.4532(4) 0.4431(4) 0.0333(14) Uani 1 1 d . . . . .
H1A H 0.628265 0.476013 0.488824 0.050 Uiso 1 1 calc R U . . .
H1B H 0.679054 0.407168 0.464111 0.050 Uiso 1 1 calc R U . . .
H1C H 0.590358 0.437014 0.397116 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7249(5) 0.8905(4) 0.3835(4) 0.0396(16) Uani 1 1 d . . . . .
H12 H 0.781284 0.891793 0.385078 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4054(4) 0.7620(4) 0.4285(4) 0.0353(14) Uani 1 1 d . . . . .
H17 H 0.388662 0.739085 0.374016 0.042 Uiso 1 1 calc R U . . .
C31 C 0.4789(5) 0.6891(4) -0.0283(4) 0.0439(18) Uani 1 1 d . . . . .
H31 H 0.484694 0.716940 -0.074037 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5611(5) 0.3152(4) 0.2487(4) 0.0421(17) Uani 1 1 d . . . . .
H43 H 0.583122 0.263178 0.260172 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7032(4) 0.5942(3) 0.6439(4) 0.0312(13) Uani 1 1 d . . . . .
H26 H 0.697560 0.541885 0.660895 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5921(6) 0.9534(4) 0.3521(4) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.556250 0.997613 0.330809 0.060 Uiso 1 1 calc R U . . .
C35 C 0.2991(4) 0.5221(3) 0.0960(4) 0.0291(13) Uani 1 1 d . . . . .
H35 H 0.328452 0.505699 0.061171 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5226(5) 0.6213(4) -0.0006(4) 0.0481(19) Uani 1 1 d . . . . .
H30 H 0.557161 0.600724 -0.028490 0.058 Uiso 1 1 calc R U . . .
C18 C 0.3446(5) 0.7904(4) 0.4572(5) 0.0478(18) Uani 1 1 d . . . . .
H18 H 0.286212 0.785210 0.423115 0.057 Uiso 1 1 calc R U . . .
C13 C 0.6723(5) 0.9533(4) 0.3515(4) 0.0478(19) Uani 1 1 d . . . . .
H13 H 0.691503 0.997047 0.328856 0.057 Uiso 1 1 calc R U . . .
C8 C 0.4411(4) 0.9117(4) 0.1264(4) 0.0398(16) Uani 1 1 d . . . . .
H8A H 0.386537 0.884252 0.103901 0.060 Uiso 1 1 calc R U . . .
H8B H 0.446083 0.947399 0.083407 0.060 Uiso 1 1 calc R U . . .
H8C H 0.444556 0.942112 0.176267 0.060 Uiso 1 1 calc R U . . .
O5 O 0.3360(5) 1.1908(5) 0.1390(6) 0.118(3) Uani 1 1 d . . . . .
H H 0.465(6) 0.702(5) 0.289(7) 0.142 Uiso 1 1 d D U . . .
I1A I 0.8843(10) 0.5799(9) 0.3692(8) 0.040(2) Uani 0.172(14) 1 d D . P A 2


_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 2.3705(13) . ?
Ru1 P2 2.3580(13) . ?
Ru1 N4 2.129(5) . ?
Ru1 N2 2.178(5) . ?
Ru1 C9 1.835(6) . ?
Ru1 H 1.49(2) . ?
I1 C3 2.096(6) . ?
I2 C6 2.060(6) . ?
P1 C10 1.824(5) . ?
P1 C16 1.831(6) . ?
P1 C22 1.832(5) . ?
P2 C28 1.834(5) . ?
P2 C34 1.834(6) . ?
P2 C40 1.827(6) . ?
Cl1 O2 1.432(5) . ?
Cl1 O3 1.426(6) . ?
Cl1 O4 1.421(6) . ?
Cl1 O5 1.401(7) . ?
O1 C9 1.158(7) . ?
N4 N3 1.298(6) . ?
N4 C5 1.391(7) . ?
N3 C4 1.369(7) . ?
N2 N1 1.333(6) . ?
N2 C4 1.339(7) . ?
N1 C2 1.375(8) . ?
N1 C1 1.439(8) . ?
N5 N6 1.326(6) . ?
N5 C5 1.326(7) . ?
N6 C7 1.355(8) . ?
N6 C8 1.451(8) . ?
C6 C7 1.366(9) . ?
C6 C5 1.419(8) . ?
C39 H39 0.9500 . ?
C39 C34 1.382(8) . ?
C39 C38 1.388(8) . ?
C23 H23 0.9500 . ?
C23 C22 1.396(7) . ?
C23 C24 1.393(8) . ?
C28 C33 1.397(8) . ?
C28 C29 1.383(8) . ?
C10 C11 1.394(8) . ?
C10 C15 1.392(8) . ?
C16 C21 1.391(8) . ?
C16 C17 1.389(8) . ?
C22 C27 1.400(8) . ?
C34 C35 1.395(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(8) . ?
C40 C41 1.392(8) . ?
C40 C45 1.397(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(9) . ?
C33 H33 0.9500 . ?
C33 C32 1.389(8) . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.397(9) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(8) . ?
C3 C4 1.410(8) . ?
C3 C2 1.360(9) . ?
C3 I1A 1.769(18) . ?
C45 H45 0.9500 . ?
C45 C44 1.393(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.359(10) . ?
C19 C18 1.385(10) . ?
C2 H2 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.391(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.405(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.365(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.393(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.383(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.377(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.385(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.373(8) . ?
C20 H20 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.382(10) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.368(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(9) . ?
C31 H31 0.9500 . ?
C31 C30 1.357(11) . ?
C43 H43 0.9500 . ?
C26 H26 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.369(11) . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C18 H18 0.9500 . ?
C13 H13 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
P1 Ru1 H 83(5) . . ?
P2 Ru1 P1 165.54(5) . . ?
P2 Ru1 H 83(5) . . ?
N4 Ru1 P1 91.46(12) . . ?
N4 Ru1 P2 91.64(12) . . ?
N4 Ru1 N2 73.31(17) . . ?
N4 Ru1 H 88(5) . . ?
N2 Ru1 P1 97.52(12) . . ?
N2 Ru1 P2 96.90(12) . . ?
N2 Ru1 H 162(5) . . ?
C9 Ru1 P1 89.72(16) . . ?
C9 Ru1 P2 88.87(16) . . ?
C9 Ru1 N4 173.2(2) . . ?
C9 Ru1 N2 99.9(2) . . ?
C9 Ru1 H 98(5) . . ?
C10 P1 Ru1 111.98(16) . . ?
C10 P1 C16 104.0(3) . . ?
C10 P1 C22 105.4(2) . . ?
C16 P1 Ru1 116.54(18) . . ?
C16 P1 C22 101.6(2) . . ?
C22 P1 Ru1 115.87(17) . . ?
C28 P2 Ru1 114.88(18) . . ?
C34 P2 Ru1 118.11(18) . . ?
C34 P2 C28 100.9(2) . . ?
C40 P2 Ru1 110.89(17) . . ?
C40 P2 C28 107.6(3) . . ?
C40 P2 C34 103.3(3) . . ?
O3 Cl1 O2 109.6(4) . . ?
O4 Cl1 O2 108.9(4) . . ?
O4 Cl1 O3 106.8(4) . . ?
O5 Cl1 O2 108.8(4) . . ?
O5 Cl1 O3 108.8(5) . . ?
O5 Cl1 O4 113.9(6) . . ?
N3 N4 Ru1 120.2(3) . . ?
N3 N4 C5 113.4(5) . . ?
C5 N4 Ru1 126.4(4) . . ?
N4 N3 C4 112.7(5) . . ?
N1 N2 Ru1 141.0(4) . . ?
N1 N2 C4 107.1(5) . . ?
C4 N2 Ru1 111.9(4) . . ?
N2 N1 C2 110.2(5) . . ?
N2 N1 C1 124.1(5) . . ?
C2 N1 C1 125.3(5) . . ?
N6 N5 C5 106.0(5) . . ?
N5 N6 C7 112.0(5) . . ?
N5 N6 C8 120.5(5) . . ?
C7 N6 C8 127.5(5) . . ?
C7 C6 I2 123.0(4) . . ?
C7 C6 C5 104.1(5) . . ?
C5 C6 I2 132.5(4) . . ?
C34 C39 H39 119.6 . . ?
C34 C39 C38 120.7(5) . . ?
C38 C39 H39 119.6 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C24 C23 C22 120.1(5) . . ?
C33 C28 P2 115.6(4) . . ?
C29 C28 P2 125.5(5) . . ?
C29 C28 C33 118.9(5) . . ?
C11 C10 P1 119.8(4) . . ?
C15 C10 P1 120.8(5) . . ?
C15 C10 C11 118.8(5) . . ?
C21 C16 P1 119.8(4) . . ?
C17 C16 P1 121.7(4) . . ?
C17 C16 C21 118.5(5) . . ?
C23 C22 P1 124.2(4) . . ?
C23 C22 C27 118.3(5) . . ?
C27 C22 P1 117.3(4) . . ?
C39 C34 P2 123.0(4) . . ?
C39 C34 C35 118.5(5) . . ?
C35 C34 P2 118.4(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C41 C40 P2 121.1(4) . . ?
C41 C40 C45 118.6(5) . . ?
C45 C40 P2 119.9(4) . . ?
O1 C9 Ru1 178.0(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(6) . . ?
C42 C41 H41 119.8 . . ?
C28 C33 H33 119.9 . . ?
C32 C33 C28 120.3(6) . . ?
C32 C33 H33 119.9 . . ?
N6 C7 C6 107.3(5) . . ?
N6 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C10 C15 H15 120.1 . . ?
C10 C15 C14 119.9(7) . . ?
C14 C15 H15 120.1 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C4 C3 I1 127.3(5) . . ?
C4 C3 I1A 134.4(7) . . ?
C2 C3 I1 127.4(5) . . ?
C2 C3 C4 105.2(5) . . ?
C2 C3 I1A 120.1(7) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.5(6) . . ?
C44 C45 H45 119.8 . . ?
N3 C4 C3 128.4(5) . . ?
N2 C4 N3 121.5(5) . . ?
N2 C4 C3 109.8(5) . . ?
N4 C5 C6 130.2(5) . . ?
N5 C5 N4 119.0(5) . . ?
N5 C5 C6 110.7(5) . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.7(5) . . ?
C3 C2 H2 126.2 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(6) . . ?
C43 C42 H42 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.1(6) . . ?
C30 C29 H29 119.9 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44 119.9 . . ?
C16 C21 H21 119.5 . . ?
C16 C21 C20 120.9(6) . . ?
C20 C21 H21 119.5 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.3(6) . . ?
C37 C38 H38 119.8 . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.5(6) . . ?
C36 C37 H37 120.3 . . ?
C37 C36 H36 119.9 . . ?
C37 C36 C35 120.3(6) . . ?
C35 C36 H36 119.9 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 120.0 . . ?
C19 C20 C21 119.7(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 C33 119.9(7) . . ?
C31 C32 H32 120.0 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(6) . . ?
C18 C17 H17 119.9 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(6) . . ?
C30 C31 H31 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 119.9(6) . . ?
C44 C43 H43 120.0 . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.1(5) . . ?
C25 C26 H26 119.9 . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(7) . . ?
C13 C14 H14 119.8 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 H35 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(6) . . ?
C31 C30 H30 119.8 . . ?
C19 C18 C17 120.1(7) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C12 C13 C14 120.3(6) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 P1 C10 C11 -76.3(4) . . . . ?
Ru1 P1 C10 C15 94.3(4) . . . . ?
Ru1 P1 C16 C21 161.1(4) . . . . ?
Ru1 P1 C16 C17 -21.2(6) . . . . ?
Ru1 P1 C22 C23 143.0(4) . . . . ?
Ru1 P1 C22 C27 -42.3(5) . . . . ?
Ru1 P2 C28 C33 -73.0(4) . . . . ?
Ru1 P2 C28 C29 103.9(5) . . . . ?
Ru1 P2 C34 C39 -8.2(5) . . . . ?
Ru1 P2 C34 C35 175.0(4) . . . . ?
Ru1 P2 C40 C41 107.7(4) . . . . ?
Ru1 P2 C40 C45 -64.5(4) . . . . ?
Ru1 N4 N3 C4 0.7(6) . . . . ?
Ru1 N4 C5 N5 17.9(7) . . . . ?
Ru1 N4 C5 C6 -158.7(5) . . . . ?
Ru1 N2 N1 C2 -176.0(4) . . . . ?
Ru1 N2 N1 C1 10.6(9) . . . . ?
Ru1 N2 C4 N3 -8.0(6) . . . . ?
Ru1 N2 C4 C3 177.3(4) . . . . ?
I1 C3 C4 N3 7.3(9) . . . . ?
I1 C3 C4 N2 -178.4(4) . . . . ?
I1 C3 C2 N1 178.9(4) . . . . ?
I2 C6 C7 N6 173.9(4) . . . . ?
I2 C6 C5 N4 4.1(9) . . . . ?
I2 C6 C5 N5 -172.8(4) . . . . ?
P1 C10 C11 C12 172.4(4) . . . . ?
P1 C10 C15 C14 -170.9(5) . . . . ?
P1 C16 C21 C20 177.7(5) . . . . ?
P1 C16 C17 C18 -178.1(5) . . . . ?
P1 C22 C27 C26 -174.9(5) . . . . ?
P2 C28 C33 C32 175.9(4) . . . . ?
P2 C28 C29 C30 -175.3(5) . . . . ?
P2 C34 C35 C36 176.9(5) . . . . ?
P2 C40 C41 C42 -173.0(5) . . . . ?
P2 C40 C45 C44 174.1(4) . . . . ?
N4 N3 C4 N2 5.1(7) . . . . ?
N4 N3 C4 C3 178.7(5) . . . . ?
N3 N4 C5 N5 -164.1(5) . . . . ?
N3 N4 C5 C6 19.2(8) . . . . ?
N2 N1 C2 C3 -0.7(7) . . . . ?
N1 N2 C4 N3 174.2(5) . . . . ?
N1 N2 C4 C3 -0.4(6) . . . . ?
N5 N6 C7 C6 -0.3(7) . . . . ?
N6 N5 C5 N4 -177.5(5) . . . . ?
N6 N5 C5 C6 -0.3(6) . . . . ?
C39 C34 C35 C36 -0.1(8) . . . . ?
C39 C38 C37 C36 0.3(9) . . . . ?
C23 C22 C27 C26 0.2(9) . . . . ?
C23 C24 C25 C26 0.6(10) . . . . ?
C28 P2 C34 C39 -134.2(5) . . . . ?
C28 P2 C34 C35 49.0(5) . . . . ?
C28 P2 C40 C41 -125.9(5) . . . . ?
C28 P2 C40 C45 61.8(5) . . . . ?
C28 C33 C32 C31 -0.9(9) . . . . ?
C28 C29 C30 C31 0.3(10) . . . . ?
C10 P1 C16 C21 -75.1(5) . . . . ?
C10 P1 C16 C17 102.6(5) . . . . ?
C10 P1 C22 C23 18.5(5) . . . . ?
C10 P1 C22 C27 -166.7(4) . . . . ?
C10 C11 C12 C13 -2.8(9) . . . . ?
C10 C15 C14 C13 0.0(10) . . . . ?
C16 P1 C10 C11 157.0(4) . . . . ?
C16 P1 C10 C15 -32.4(5) . . . . ?
C16 P1 C22 C23 -89.7(5) . . . . ?
C16 P1 C22 C27 85.0(5) . . . . ?
C16 C21 C20 C19 -1.3(10) . . . . ?
C16 C17 C18 C19 2.1(11) . . . . ?
C22 P1 C10 C11 50.6(5) . . . . ?
C22 P1 C10 C15 -138.8(4) . . . . ?
C22 P1 C16 C21 34.3(5) . . . . ?
C22 P1 C16 C17 -148.1(5) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?
C22 C27 C26 C25 -0.3(9) . . . . ?
C34 P2 C28 C33 55.1(5) . . . . ?
C34 P2 C28 C29 -128.0(5) . . . . ?
C34 P2 C40 C41 -19.8(5) . . . . ?
C34 P2 C40 C45 168.0(4) . . . . ?
C34 C39 C38 C37 -1.1(9) . . . . ?
C24 C23 C22 P1 175.0(5) . . . . ?
C24 C23 C22 C27 0.3(8) . . . . ?
C24 C25 C26 C27 -0.1(10) . . . . ?
C40 P2 C28 C33 162.9(4) . . . . ?
C40 P2 C28 C29 -20.1(6) . . . . ?
C40 P2 C34 C39 114.6(5) . . . . ?
C40 P2 C34 C35 -62.2(5) . . . . ?
C40 C41 C42 C43 -0.1(9) . . . . ?
C40 C45 C44 C43 -2.0(9) . . . . ?
C11 C10 C15 C14 -0.2(8) . . . . ?
C11 C12 C13 C14 2.6(10) . . . . ?
C41 C40 C45 C44 1.7(8) . . . . ?
C41 C42 C43 C44 -0.2(10) . . . . ?
C33 C28 C29 C30 1.6(9) . . . . ?
C33 C32 C31 C30 2.8(10) . . . . ?
C7 C6 C5 N4 177.0(6) . . . . ?
C7 C6 C5 N5 0.1(6) . . . . ?
C15 C10 C11 C12 1.6(8) . . . . ?
C15 C14 C13 C12 -1.2(10) . . . . ?
C45 C40 C41 C42 -0.7(8) . . . . ?
C45 C44 C43 C42 1.2(10) . . . . ?
C4 N2 N1 C2 0.7(6) . . . . ?
C4 N2 N1 C1 -172.7(5) . . . . ?
C4 C3 C2 N1 0.4(7) . . . . ?
C5 N4 N3 C4 -177.4(4) . . . . ?
C5 N5 N6 C7 0.3(6) . . . . ?
C5 N5 N6 C8 -179.5(5) . . . . ?
C5 C6 C7 N6 0.1(6) . . . . ?
C2 C3 C4 N3 -174.2(6) . . . . ?
C2 C3 C4 N2 0.0(7) . . . . ?
C29 C28 C33 C32 -1.2(8) . . . . ?
C21 C16 C17 C18 -0.4(10) . . . . ?
C38 C39 C34 P2 -175.8(4) . . . . ?
C38 C39 C34 C35 0.9(8) . . . . ?
C38 C37 C36 C35 0.6(9) . . . . ?
C37 C36 C35 C34 -0.7(9) . . . . ?
C20 C19 C18 C17 -3.4(11) . . . . ?
C32 C31 C30 C29 -2.5(10) . . . . ?
C1 N1 C2 C3 172.6(5) . . . . ?
C17 C16 C21 C20 0.0(9) . . . . ?
C18 C19 C20 C21 3.0(11) . . . . ?
C8 N6 C7 C6 179.5(6) . . . . ?
I1A C3 C4 N3 11.4(11) . . . . ?
I1A C3 C4 N2 -174.3(7) . . . . ?
I1A C3 C2 N1 175.8(6) . . . . ?

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

data_[1b]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2205789'
loop_
_audit_author_name
_audit_author_address
'LITON SEIKH'
;Post graduate student IIT Bombay
India
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2022-08-16
_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         'C45 H41 N6 O P2 Ru, Cl O4'
_chemical_formula_sum            'C45 H41 Cl N6 O5 P2 Ru'
_chemical_formula_weight         944.30
_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                   11.7897(2)
_cell_length_b                   12.8924(3)
_cell_length_c                   15.6424(2)
_cell_angle_alpha                92.2110(10)
_cell_angle_beta                 100.2750(10)
_cell_angle_gamma                114.235(2)
_cell_volume                     2116.67(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    23205
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.0520
_cell_measurement_theta_min      1.9660
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56431
_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 pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            91374
_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         1.746
_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  φ   -349.73  10.07   0.70    1.00   6.61  -9.84 -31.50    --   514
  2  ω    -60.89   0.01   0.70    1.00    --  -14.77  94.56 -34.84   87
  3  ω    -65.46   0.34   0.70    1.00    --  -19.34  94.56 145.16   94
  4  ω   -100.81  15.39   0.70    1.00    --   -9.84 -59.25 -51.92  166
  5  ω    -65.46   0.34   0.70    1.00    --  -19.34  94.56  73.16   94
  6  φ    -10.27 349.53   0.70    1.00  81.02  -9.84  31.50    --   514
  7  ω    -65.46   0.34   0.70    1.00    --  -19.34  94.56   1.16   94
  8  ω   -100.81  15.39   0.70    1.00    --   -9.84 -59.25 164.08  166
  9  φ   -339.72  20.08   0.70    1.00  15.81  -9.84 -59.25    --   514
;
_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      0.0099530000
_diffrn_orient_matrix_UB_12      -0.0279941000
_diffrn_orient_matrix_UB_13      0.0368572000
_diffrn_orient_matrix_UB_21      0.0667918000
_diffrn_orient_matrix_UB_22      0.0302581000
_diffrn_orient_matrix_UB_23      0.0045101000
_diffrn_orient_matrix_UB_31      0.0000157000
_diffrn_orient_matrix_UB_32      0.0447038000
_diffrn_orient_matrix_UB_33      0.0279002000
_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                6166
_reflns_number_total             7441
_reflns_odcompleteness_completeness 80.33
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.86
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.154
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     546
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.037
_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)+(0.0789P)²+7.8808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1612
_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. Restrained distances
 Ru1-H
 1.48 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 Fixed Uiso: H(0.001)
5.a Aromatic/amide H refined with riding coordinates:
 C29(H29), C35(H35), C45(H45), C21(H21), C23(H23), C33(H33), C27(H27),
 C20(H20), C32(H32), C31(H31), C17(H17), C39(H39), C44(H44), C30(H30), C3(H3),
 C2(H2), C36(H36), C38(H38), C19(H19), C43(H43), C11(H11), C18(H18), C41(H41),
 C15(H15), C42(H42), C37(H37), C24(H24), C26(H26), C7(H7), C25(H25), C12(H12),
 C13(H13), C6(H6), C14(H14)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_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 0.59416(3) 0.65892(3) 0.75435(3) 0.03224(15) Uani 1 1 d D . . . .
P2 P 0.37634(11) 0.62059(10) 0.71571(8) 0.0278(3) Uani 1 1 d . . . . .
P1 P 0.79845(11) 0.66475(10) 0.80393(9) 0.0316(3) Uani 1 1 d . . . . .
Cl1 Cl 0.38972(13) 1.08935(11) 0.67740(9) 0.0454(3) Uani 1 1 d . . . . .
N4 N 0.6311(4) 0.8046(4) 0.8422(3) 0.0380(10) Uani 1 1 d . . . . .
N2 N 0.6577(4) 0.8040(3) 0.6859(3) 0.0317(9) Uani 1 1 d . . . . .
N3 N 0.6709(4) 0.9051(4) 0.8185(3) 0.0438(11) Uani 1 1 d . . . . .
O4 O 0.4348(4) 1.2102(3) 0.6891(4) 0.0703(14) Uani 1 1 d . . . . .
C28 C 0.3211(4) 0.6814(4) 0.7984(3) 0.0318(10) Uani 1 1 d . . . . .
N1 N 0.6808(4) 0.8326(4) 0.6072(3) 0.0447(11) Uani 1 1 d . . . . .
C4 C 0.6859(4) 0.9043(4) 0.7338(4) 0.0368(12) Uani 1 1 d . . . . .
O3 O 0.3003(5) 1.0419(4) 0.5970(3) 0.0793(16) Uani 1 1 d . . . . .
C34 C 0.2566(4) 0.4720(4) 0.6987(3) 0.0312(10) Uani 1 1 d . . . . .
C29 C 0.2931(5) 0.7760(4) 0.7911(4) 0.0390(12) Uani 1 1 d . . . . .
H29 H 0.298535 0.812016 0.739196 0.047 Uiso 1 1 calc R . . . .
C35 C 0.2846(5) 0.3785(4) 0.6900(3) 0.0347(11) Uani 1 1 d . . . . .
H35 H 0.370499 0.389769 0.695136 0.042 Uiso 1 1 calc R . . . .
C22 C 0.9035(4) 0.7240(4) 0.7285(4) 0.0386(12) Uani 1 1 d . . . . .
C16 C 0.8095(4) 0.5293(4) 0.8202(3) 0.0318(10) Uani 1 1 d . . . . .
C45 C 0.3904(4) 0.7892(4) 0.6050(3) 0.0332(11) Uani 1 1 d . . . . .
H45 H 0.432497 0.842858 0.656308 0.040 Uiso 1 1 calc R . . . .
C21 C 0.7103(4) 0.4234(4) 0.7871(3) 0.0332(11) Uani 1 1 d . . . . .
H21 H 0.631447 0.419153 0.755607 0.040 Uiso 1 1 calc R . . . .
C40 C 0.3412(4) 0.6722(4) 0.6123(3) 0.0316(10) Uani 1 1 d . . . . .
O1 O 0.5492(5) 0.4844(4) 0.5988(3) 0.0686(13) Uani 1 1 d . . . . .
C23 C 0.9403(5) 0.6551(5) 0.6795(4) 0.0430(13) Uani 1 1 d . . . . .
H23 H 0.916967 0.577621 0.689730 0.052 Uiso 1 1 calc R . . . .
C33 C 0.3111(5) 0.6299(5) 0.8749(3) 0.0374(11) Uani 1 1 d . . . . .
H33 H 0.328921 0.564686 0.880476 0.045 Uiso 1 1 calc R . . . .
C27 C 0.9404(5) 0.8377(5) 0.7111(4) 0.0468(14) Uani 1 1 d . . . . .
H27 H 0.915361 0.886630 0.742226 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7256(5) 0.3236(4) 0.7998(3) 0.0359(11) Uani 1 1 d . . . . .
H20 H 0.657105 0.251313 0.776805 0.043 Uiso 1 1 calc R . . . .
C32 C 0.2754(5) 0.6724(5) 0.9427(4) 0.0449(13) Uani 1 1 d . . . . .
H32 H 0.268969 0.636591 0.994694 0.054 Uiso 1 1 calc R . . . .
C31 C 0.2492(5) 0.7671(5) 0.9348(4) 0.0457(13) Uani 1 1 d . . . . .
H31 H 0.225476 0.796938 0.981659 0.055 Uiso 1 1 calc R . . . .
C17 C 0.9247(5) 0.5328(5) 0.8655(4) 0.0421(13) Uani 1 1 d . . . . .
H17 H 0.994114 0.604728 0.888121 0.050 Uiso 1 1 calc R . . . .
C39 C 0.1286(5) 0.4524(5) 0.6903(4) 0.0475(14) Uani 1 1 d . . . . .
H39 H 0.107149 0.515481 0.695727 0.057 Uiso 1 1 calc R . . . .
C10 C 0.8829(5) 0.7448(4) 0.9131(4) 0.0402(12) Uani 1 1 d . . . . .
C44 C 0.3792(5) 0.8284(5) 0.5246(4) 0.0429(13) Uani 1 1 d . . . . .
H44 H 0.410926 0.908455 0.521070 0.051 Uiso 1 1 calc R . . . .
N5 N 0.5847(5) 0.7037(6) 0.9641(3) 0.0692(17) Uani 1 1 d . . . . .
C30 C 0.2573(5) 0.8177(5) 0.8601(4) 0.0463(14) Uani 1 1 d . . . . .
H30 H 0.238237 0.882300 0.854895 0.056 Uiso 1 1 calc R . . . .
C3 C 0.7279(5) 0.9965(5) 0.6855(4) 0.0507(15) Uani 1 1 d . . . . .
H3 H 0.754675 1.075456 0.704320 0.061 Uiso 1 1 calc R . . . .
C2 C 0.7217(5) 0.9477(5) 0.6064(4) 0.0523(16) Uani 1 1 d . . . . .
H2 H 0.742572 0.987355 0.557430 0.063 Uiso 1 1 calc R . . . .
C5 C 0.6118(5) 0.8033(6) 0.9294(4) 0.0556(17) Uani 1 1 d . . . . .
C36 C 0.1876(5) 0.2680(5) 0.6737(4) 0.0472(14) Uani 1 1 d . . . . .
H36 H 0.207824 0.204236 0.668255 0.057 Uiso 1 1 calc R . . . .
C38 C 0.0338(5) 0.3419(5) 0.6743(4) 0.0538(15) Uani 1 1 d . . . . .
H38 H -0.052495 0.329437 0.669364 0.065 Uiso 1 1 calc R . . . .
C19 C 0.8393(5) 0.3284(4) 0.8455(4) 0.0387(12) Uani 1 1 d . . . . .
H19 H 0.848875 0.259720 0.854538 0.046 Uiso 1 1 calc R . . . .
C43 C 0.3216(6) 0.7511(5) 0.4490(4) 0.0498(14) Uani 1 1 d . . . . .
H43 H 0.316468 0.777898 0.393386 0.060 Uiso 1 1 calc R . . . .
C11 C 0.9920(5) 0.8487(5) 0.9283(4) 0.0511(15) Uani 1 1 d . . . . .
H11 H 1.026925 0.883048 0.880784 0.061 Uiso 1 1 calc R . . . .
C18 C 0.9388(5) 0.4332(5) 0.8778(4) 0.0443(13) Uani 1 1 d . . . . .
H18 H 1.017667 0.436861 0.908814 0.053 Uiso 1 1 calc R . . . .
C41 C 0.2802(5) 0.5956(5) 0.5350(4) 0.0426(13) Uani 1 1 d . . . . .
H41 H 0.244092 0.515364 0.537833 0.051 Uiso 1 1 calc R . . . .
N6 N 0.5716(6) 0.7265(6) 1.0441(4) 0.0701(16) Uani 1 1 d . . . . .
C15 C 0.8346(6) 0.6957(6) 0.9839(4) 0.0494(14) Uani 1 1 d . . . . .
H15 H 0.761747 0.624272 0.974550 0.059 Uiso 1 1 calc R . . . .
C42 C 0.2723(6) 0.6362(6) 0.4551(4) 0.0537(15) Uani 1 1 d . . . . .
H42 H 0.231881 0.583369 0.403174 0.064 Uiso 1 1 calc R . . . .
C37 C 0.0629(5) 0.2503(5) 0.6656(4) 0.0495(14) Uani 1 1 d . . . . .
H37 H -0.002996 0.174549 0.653883 0.059 Uiso 1 1 calc R . . . .
C24 C 1.0092(5) 0.6967(5) 0.6170(4) 0.0526(15) Uani 1 1 d . . . . .
H24 H 1.031907 0.647609 0.583966 0.063 Uiso 1 1 calc R . . . .
C26 C 1.0121(6) 0.8791(6) 0.6500(5) 0.0610(18) Uani 1 1 d . . . . .
H26 H 1.038804 0.957285 0.640844 0.073 Uiso 1 1 calc R . . . .
O2 O 0.4926(5) 1.0615(5) 0.6791(6) 0.132(3) Uani 1 1 d . . . . .
C7 C 0.5913(6) 0.8297(6) 1.0582(4) 0.0621(18) Uani 1 1 d . . . . .
H7 H 0.591925 0.864710 1.112955 0.075 Uiso 1 1 calc R . . . .
C25 C 1.0462(6) 0.8094(6) 0.6014(5) 0.0589(17) Uani 1 1 d . . . . .
H25 H 1.094203 0.838382 0.558048 0.071 Uiso 1 1 calc R . . . .
C12 C 1.0490(6) 0.9014(6) 1.0142(5) 0.064(2) Uani 1 1 d . . . . .
H12 H 1.123158 0.971857 1.025024 0.077 Uiso 1 1 calc R . . . .
C1 C 0.6589(6) 0.7458(6) 0.5377(4) 0.0607(17) Uani 1 1 d . . . . .
H1A H 0.713151 0.706290 0.555438 0.091 Uiso 1 1 calc GR . . . .
H1B H 0.679438 0.781691 0.484986 0.091 Uiso 1 1 calc GR . . . .
H1C H 0.569347 0.690387 0.525235 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.9999(7) 0.8534(7) 1.0818(5) 0.069(2) Uani 1 1 d . . . . .
H13 H 1.039877 0.890943 1.139662 0.083 Uiso 1 1 calc R . . . .
C9 C 0.5656(6) 0.5494(5) 0.6602(4) 0.0501(14) Uani 1 1 d . . . . .
O5 O 0.3228(7) 1.0415(5) 0.7421(3) 0.119(3) Uani 1 1 d . . . . .
C6 C 0.6122(8) 0.8870(7) 0.9849(5) 0.079(2) Uani 1 1 d . U . . .
H6 H 0.623562 0.962896 0.976309 0.095 Uiso 1 1 calc R . . . .
C14 C 0.8935(7) 0.7515(7) 1.0689(5) 0.0653(19) Uani 1 1 d . . . . .
H14 H 0.859896 0.718993 1.117357 0.078 Uiso 1 1 calc R . . . .
C8 C 0.5416(10) 0.6372(11) 1.1037(6) 0.111(4) Uani 1 1 d . . . . .
H8A H 0.464461 0.569646 1.075022 0.166 Uiso 1 1 calc GR . . . .
H8B H 0.527564 0.666987 1.157558 0.166 Uiso 1 1 calc GR . . . .
H8C H 0.612764 0.615674 1.118172 0.166 Uiso 1 1 calc GR . . . .
H H 0.557(3) 0.581(3) 0.8308(17) 0.001 Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.3634(12) . ?
Ru1 P1 2.3640(12) . ?
Ru1 N4 2.126(4) . ?
Ru1 N2 2.120(4) . ?
Ru1 C9 1.884(7) . ?
Ru1 H 1.596(18) . ?
P2 C28 1.832(5) . ?
P2 C34 1.828(5) . ?
P2 C40 1.817(5) . ?
P1 C22 1.823(5) . ?
P1 C16 1.828(5) . ?
P1 C10 1.841(5) . ?
Cl1 O4 1.417(4) . ?
Cl1 O3 1.417(5) . ?
Cl1 O2 1.395(6) . ?
Cl1 O5 1.400(6) . ?
N4 N3 1.279(6) . ?
N4 C5 1.423(7) . ?
N2 N1 1.340(6) . ?
N2 C4 1.353(7) . ?
N3 C4 1.367(7) . ?
C28 C29 1.391(7) . ?
C28 C33 1.390(7) . ?
N1 C2 1.361(8) . ?
N1 C1 1.439(8) . ?
C4 C3 1.395(7) . ?
C34 C35 1.382(7) . ?
C34 C39 1.405(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(7) . ?
C22 C23 1.395(8) . ?
C22 C27 1.400(7) . ?
C16 C21 1.384(7) . ?
C16 C17 1.398(7) . ?
C45 H45 0.9500 . ?
C45 C40 1.395(7) . ?
C45 C44 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.388(7) . ?
C40 C41 1.403(7) . ?
O1 C9 1.184(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(8) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(8) . ?
C27 H27 0.9500 . ?
C27 C26 1.368(9) . ?
C20 H20 0.9500 . ?
C20 C19 1.377(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.383(8) . ?
C31 H31 0.9500 . ?
C31 C30 1.359(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.381(8) . ?
C10 C11 1.400(8) . ?
C10 C15 1.391(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.386(8) . ?
N5 C5 1.350(9) . ?
N5 N6 1.323(8) . ?
C30 H30 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.343(9) . ?
C2 H2 0.9500 . ?
C5 C6 1.357(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.374(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.367(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.366(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(9) . ?
C18 H18 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.377(8) . ?
N6 C7 1.256(9) . ?
N6 C8 1.480(11) . ?
C15 H15 0.9500 . ?
C15 C14 1.397(9) . ?
C42 H42 0.9500 . ?
C37 H37 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.380(9) . ?
C26 H26 0.9500 . ?
C26 C25 1.378(10) . ?
C7 H7 0.9500 . ?
C7 C6 1.392(10) . ?
C25 H25 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.345(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.370(11) . ?
C6 H6 0.9500 . ?
C14 H14 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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 P1 169.40(5) . . ?
P2 Ru1 H 86.4(13) . . ?
P1 Ru1 H 84.1(13) . . ?
N4 Ru1 P2 90.70(11) . . ?
N4 Ru1 P1 93.72(11) . . ?
N4 Ru1 H 89.0(12) . . ?
N2 Ru1 P2 95.33(11) . . ?
N2 Ru1 P1 95.18(11) . . ?
N2 Ru1 N4 72.80(16) . . ?
N2 Ru1 H 161.7(12) . . ?
C9 Ru1 P2 88.41(18) . . ?
C9 Ru1 P1 89.06(18) . . ?
C9 Ru1 N4 169.0(2) . . ?
C9 Ru1 N2 96.4(2) . . ?
C9 Ru1 H 101.9(12) . . ?
C28 P2 Ru1 114.04(15) . . ?
C34 P2 Ru1 119.12(15) . . ?
C34 P2 C28 100.1(2) . . ?
C40 P2 Ru1 110.87(15) . . ?
C40 P2 C28 108.7(2) . . ?
C40 P2 C34 102.9(2) . . ?
C22 P1 Ru1 112.48(16) . . ?
C22 P1 C16 102.8(2) . . ?
C22 P1 C10 107.4(3) . . ?
C16 P1 Ru1 117.97(16) . . ?
C16 P1 C10 99.6(2) . . ?
C10 P1 Ru1 115.05(16) . . ?
O3 Cl1 O4 110.5(3) . . ?
O2 Cl1 O4 109.1(3) . . ?
O2 Cl1 O3 110.2(4) . . ?
O2 Cl1 O5 111.6(5) . . ?
O5 Cl1 O4 110.1(4) . . ?
O5 Cl1 O3 105.3(4) . . ?
N3 N4 Ru1 121.2(3) . . ?
N3 N4 C5 112.9(5) . . ?
C5 N4 Ru1 125.9(4) . . ?
N1 N2 Ru1 141.1(4) . . ?
N1 N2 C4 104.7(4) . . ?
C4 N2 Ru1 114.2(3) . . ?
N4 N3 C4 112.1(4) . . ?
C29 C28 P2 125.0(4) . . ?
C33 C28 P2 116.2(4) . . ?
C33 C28 C29 118.7(5) . . ?
N2 N1 C2 110.3(5) . . ?
N2 N1 C1 120.5(5) . . ?
C2 N1 C1 129.1(5) . . ?
N2 C4 N3 119.7(4) . . ?
N2 C4 C3 111.6(5) . . ?
N3 C4 C3 128.7(5) . . ?
C35 C34 P2 123.7(4) . . ?
C35 C34 C39 118.5(4) . . ?
C39 C34 P2 117.8(4) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.3(5) . . ?
C36 C35 H35 119.8 . . ?
C23 C22 P1 121.4(4) . . ?
C23 C22 C27 117.2(5) . . ?
C27 C22 P1 121.2(4) . . ?
C21 C16 P1 123.0(4) . . ?
C21 C16 C17 118.5(4) . . ?
C17 C16 P1 118.5(4) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?
C44 C45 C40 121.2(5) . . ?
C16 C21 H21 119.9 . . ?
C16 C21 C20 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C45 C40 P2 121.0(4) . . ?
C45 C40 C41 117.7(5) . . ?
C41 C40 P2 120.6(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(5) . . ?
C24 C23 H23 119.3 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.7(5) . . ?
C32 C33 H33 119.7 . . ?
C22 C27 H27 119.6 . . ?
C26 C27 C22 120.8(6) . . ?
C26 C27 H27 119.6 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C19 C20 H20 119.7 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.9(5) . . ?
C31 C32 H32 120.1 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31 120.0 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.7(5) . . ?
C18 C17 H17 119.6 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C11 C10 P1 124.1(5) . . ?
C15 C10 P1 116.6(4) . . ?
C15 C10 C11 119.3(5) . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0(5) . . ?
C43 C44 H44 120.0 . . ?
N6 N5 C5 104.6(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C4 C3 H3 128.0 . . ?
C2 C3 C4 104.0(5) . . ?
C2 C3 H3 128.0 . . ?
N1 C2 H2 125.3 . . ?
C3 C2 N1 109.4(5) . . ?
C3 C2 H2 125.3 . . ?
N5 C5 N4 117.3(6) . . ?
N5 C5 C6 112.5(6) . . ?
C6 C5 N4 130.1(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C39 C38 H38 119.7 . . ?
C37 C38 C39 120.6(5) . . ?
C37 C38 H38 119.7 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.6(5) . . ?
C18 C19 H19 120.2 . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.6(5) . . ?
C42 C43 H43 120.2 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.8 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
N5 N6 C8 120.8(8) . . ?
C7 N6 N5 110.3(6) . . ?
C7 N6 C8 128.9(7) . . ?
C10 C15 H15 120.0 . . ?
C10 C15 C14 119.9(6) . . ?
C14 C15 H15 120.0 . . ?
C43 C42 C41 121.1(5) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(5) . . ?
C38 C37 H37 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C27 C26 H26 119.4 . . ?
C27 C26 C25 121.2(6) . . ?
C25 C26 H26 119.4 . . ?
N6 C7 H7 123.7 . . ?
N6 C7 C6 112.6(6) . . ?
C6 C7 H7 123.7 . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.7(6) . . ?
C26 C25 H25 120.7 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(6) . . ?
C14 C13 H13 119.3 . . ?
O1 C9 Ru1 177.1(5) . . ?
C5 C6 C7 99.8(7) . . ?
C5 C6 H6 130.1 . . ?
C7 C6 H6 130.1 . . ?
C15 C14 H14 120.2 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 H14 120.2 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 C28 C29 106.6(4) . . . . ?
Ru1 P2 C28 C33 -71.3(4) . . . . ?
Ru1 P2 C34 C35 -13.2(5) . . . . ?
Ru1 P2 C34 C39 169.5(4) . . . . ?
Ru1 P2 C40 C45 -67.3(4) . . . . ?
Ru1 P2 C40 C41 103.0(4) . . . . ?
Ru1 P1 C22 C23 -110.0(4) . . . . ?
Ru1 P1 C22 C27 63.7(5) . . . . ?
Ru1 P1 C16 C21 14.8(5) . . . . ?
Ru1 P1 C16 C17 -167.4(4) . . . . ?
Ru1 P1 C10 C11 -111.6(4) . . . . ?
Ru1 P1 C10 C15 69.8(4) . . . . ?
Ru1 N4 N3 C4 -0.4(5) . . . . ?
Ru1 N4 C5 N5 9.9(7) . . . . ?
Ru1 N4 C5 C6 -167.9(6) . . . . ?
Ru1 N2 N1 C2 179.5(4) . . . . ?
Ru1 N2 N1 C1 0.8(8) . . . . ?
Ru1 N2 C4 N3 -0.7(5) . . . . ?
Ru1 N2 C4 C3 179.6(3) . . . . ?
P2 C28 C29 C30 -177.1(4) . . . . ?
P2 C28 C33 C32 177.3(4) . . . . ?
P2 C34 C35 C36 -177.5(4) . . . . ?
P2 C34 C39 C38 177.8(5) . . . . ?
P2 C40 C41 C42 -169.3(4) . . . . ?
P1 C22 C23 C24 173.8(4) . . . . ?
P1 C22 C27 C26 -175.5(5) . . . . ?
P1 C16 C21 C20 178.4(4) . . . . ?
P1 C16 C17 C18 -178.5(4) . . . . ?
P1 C10 C11 C12 -179.4(4) . . . . ?
P1 C10 C15 C14 -179.9(4) . . . . ?
N4 N3 C4 N2 0.7(6) . . . . ?
N4 N3 C4 C3 -179.6(5) . . . . ?
N4 C5 C6 C7 -178.3(6) . . . . ?
N2 N1 C2 C3 1.0(6) . . . . ?
N2 C4 C3 C2 1.1(6) . . . . ?
N3 N4 C5 N5 -172.1(5) . . . . ?
N3 N4 C5 C6 10.1(9) . . . . ?
N3 C4 C3 C2 -178.6(5) . . . . ?
C28 P2 C34 C35 -138.2(4) . . . . ?
C28 P2 C34 C39 44.6(5) . . . . ?
C28 P2 C40 C45 58.8(4) . . . . ?
C28 P2 C40 C41 -130.9(4) . . . . ?
C28 C29 C30 C31 0.0(8) . . . . ?
C28 C33 C32 C31 0.1(8) . . . . ?
N1 N2 C4 N3 179.2(4) . . . . ?
N1 N2 C4 C3 -0.6(5) . . . . ?
C4 N2 N1 C2 -0.2(5) . . . . ?
C4 N2 N1 C1 -178.9(5) . . . . ?
C4 C3 C2 N1 -1.2(6) . . . . ?
C34 P2 C28 C29 -125.1(4) . . . . ?
C34 P2 C28 C33 57.1(4) . . . . ?
C34 P2 C40 C45 164.3(4) . . . . ?
C34 P2 C40 C41 -25.4(4) . . . . ?
C34 C35 C36 C37 0.4(9) . . . . ?
C34 C39 C38 C37 -0.6(10) . . . . ?
C29 C28 C33 C32 -0.7(7) . . . . ?
C35 C34 C39 C38 0.4(9) . . . . ?
C35 C36 C37 C38 -0.6(10) . . . . ?
C22 P1 C16 C21 -109.6(4) . . . . ?
C22 P1 C16 C17 68.2(5) . . . . ?
C22 P1 C10 C11 14.5(5) . . . . ?
C22 P1 C10 C15 -164.2(4) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C22 C27 C26 C25 2.4(9) . . . . ?
C16 P1 C22 C23 18.0(5) . . . . ?
C16 P1 C22 C27 -168.3(4) . . . . ?
C16 P1 C10 C11 121.3(4) . . . . ?
C16 P1 C10 C15 -57.4(4) . . . . ?
C16 C21 C20 C19 0.1(8) . . . . ?
C16 C17 C18 C19 0.1(9) . . . . ?
C45 C40 C41 C42 1.2(8) . . . . ?
C45 C44 C43 C42 2.3(9) . . . . ?
C21 C16 C17 C18 -0.7(8) . . . . ?
C21 C20 C19 C18 -0.7(8) . . . . ?
C40 P2 C28 C29 -17.7(5) . . . . ?
C40 P2 C28 C33 164.5(4) . . . . ?
C40 P2 C34 C35 109.8(4) . . . . ?
C40 P2 C34 C39 -67.4(5) . . . . ?
C40 C45 C44 C43 -2.0(8) . . . . ?
C40 C41 C42 C43 -1.0(9) . . . . ?
C23 C22 C27 C26 -1.5(8) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C33 C28 C29 C30 0.7(7) . . . . ?
C33 C32 C31 C30 0.6(8) . . . . ?
C27 C22 C23 C24 -0.2(8) . . . . ?
C27 C26 C25 C24 -1.6(10) . . . . ?
C20 C19 C18 C17 0.7(9) . . . . ?
C32 C31 C30 C29 -0.7(9) . . . . ?
C17 C16 C21 C20 0.6(8) . . . . ?
C39 C34 C35 C36 -0.3(8) . . . . ?
C39 C38 C37 C36 0.8(10) . . . . ?
C10 P1 C22 C23 122.4(4) . . . . ?
C10 P1 C22 C27 -63.8(5) . . . . ?
C10 P1 C16 C21 140.0(4) . . . . ?
C10 P1 C16 C17 -42.3(5) . . . . ?
C10 C11 C12 C13 -0.1(8) . . . . ?
C10 C15 C14 C13 -1.2(9) . . . . ?
C44 C45 C40 P2 170.8(4) . . . . ?
C44 C45 C40 C41 0.2(7) . . . . ?
C44 C43 C42 C41 -0.8(10) . . . . ?
N5 C5 C6 C7 3.8(8) . . . . ?
N5 N6 C7 C6 4.1(9) . . . . ?
C5 N4 N3 C4 -178.5(4) . . . . ?
C5 N5 N6 C7 -1.4(7) . . . . ?
C5 N5 N6 C8 -179.8(6) . . . . ?
C11 C10 C15 C14 1.4(8) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
N6 N5 C5 N4 -179.9(5) . . . . ?
N6 N5 C5 C6 -1.8(8) . . . . ?
N6 C7 C6 C5 -4.8(9) . . . . ?
C15 C10 C11 C12 -0.8(8) . . . . ?
C12 C13 C14 C15 0.3(9) . . . . ?
C1 N1 C2 C3 179.5(5) . . . . ?
C8 N6 C7 C6 -177.7(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 27.0 0.3 ?
2 0.137 0.073 0.809 12.6 0.3 ?
3 -0.137 0.927 0.191 12.6 0.3 ?
4 0.419 0.928 0.132 18.6 0.7 ?
5 0.581 0.072 0.868 18.6 0.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.454
_oxdiff_exptl_absorpt_empirical_full_min 0.628
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[2a]ClO4
_database_code_depnum_ccdc_archive 'CCDC 2205790'
loop_
_audit_author_name
_audit_author_address
'LITON SEIKH'
;Post graduate student IIT Bombay
India
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-12-14 downloaded from the CCDC.
;
_audit_creation_date             2023-08-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 I2 N6 O P2 Ru, Cl O4'
_chemical_formula_sum            'C45 H39 Cl I2 N6 O5 P2 Ru'
_chemical_formula_weight         1196.08
_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'
I I -0.4742 1.8119 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.94190(10)
_cell_length_b                   20.4204(2)
_cell_length_c                   18.68460(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.6330(10)
_cell_angle_gamma                90
_cell_volume                     4547.24(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    49034
_cell_measurement_temperature    104.00(10)
_cell_measurement_theta_max      33.1490
_cell_measurement_theta_min      1.9630
_shelx_estimated_absorpt_T_max   0.621
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    1.884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0169
_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       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            101826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      104.00(10)
_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     14.27 198.47   0.60    2.00   6.61  -9.84 -31.50    --   307
  2  φ   -151.92  32.28   0.60    2.00  15.81  -9.84 -59.25    --   307
  3  ω   -100.81  15.59   0.60    2.00    --   -9.84 -59.25-123.92  194
  4  ω   -100.81  15.59   0.60    2.00    --   -9.84 -59.25 164.08  194
  5  φ   -106.56  94.44   0.60    2.00  81.02  -9.84  31.50    --   335
;
_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      0.0562169000
_diffrn_orient_matrix_UB_12      0.0006776000
_diffrn_orient_matrix_UB_13      -0.0101431000
_diffrn_orient_matrix_UB_21      -0.0115774000
_diffrn_orient_matrix_UB_22      0.0290483000
_diffrn_orient_matrix_UB_23      -0.0199235000
_diffrn_orient_matrix_UB_31      0.0156978000
_diffrn_orient_matrix_UB_32      0.0190253000
_diffrn_orient_matrix_UB_33      0.0307889000
_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                7733
_reflns_number_total             7989
_reflns_odcompleteness_completeness 90.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.72
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.649
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.042
_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)+(0.0358P)²+30.0248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0927
_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. Restrained distances
 Ru1-H
 1.51 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C20(H20), C7(H7), C35(H35), C37(H37), C38(H38), C44(H44), C45(H45),
 C17(H17), C39(H39), C2(H2), C26(H26), C36(H36), C27(H27), C18(H18), C19(H19),
 C15(H15), C41(H41), C25(H25), C29(H29), C33(H33), C23(H23), C42(H42), C31(H31),
  C14(H14), C32(H32), C43(H43), C13(H13), C30(H30), C11(H11), C24(H24), C12(H12)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C)
;
_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 0.68426(3) 0.72893(2) 0.62265(2) 0.00934(9) Uani 1 1 d D . . . .
I1 I 0.93784(3) 0.71654(2) 0.35288(2) 0.02760(9) Uani 1 1 d . . . . .
I2 I 1.05642(3) 0.88601(2) 0.51982(2) 0.03022(10) Uani 1 1 d . . . . .
P2 P 0.81982(8) 0.65978(5) 0.68116(5) 0.0099(2) Uani 1 1 d . . . . .
P1 P 0.53839(8) 0.79628(5) 0.56975(5) 0.0095(2) Uani 1 1 d . . . . .
Cl1 Cl 0.63158(9) 0.47271(6) 0.32210(6) 0.0267(2) Uani 1 1 d . . . . .
O1 O 0.6507(3) 0.77855(15) 0.77072(16) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.7162(3) 0.69262(16) 0.51984(18) 0.0142(7) Uani 1 1 d . . . . .
N3 N 0.8561(3) 0.77506(16) 0.52233(17) 0.0125(7) Uani 1 1 d . . . . .
N6 N 0.8798(3) 0.91163(17) 0.70414(19) 0.0159(7) Uani 1 1 d . . . . .
N4 N 0.8139(3) 0.78922(16) 0.58267(17) 0.0117(7) Uani 1 1 d . . . . .
N5 N 0.8187(3) 0.86065(16) 0.67946(18) 0.0148(7) Uani 1 1 d . . . . .
O5 O 0.6272(3) 0.54112(19) 0.3051(2) 0.0415(10) Uani 1 1 d . . . . .
N1 N 0.6796(3) 0.64544(16) 0.47413(18) 0.0148(7) Uani 1 1 d . . . . .
C4 C 0.8023(3) 0.7221(2) 0.4899(2) 0.0150(8) Uani 1 1 d . . . . .
C16 C 0.4761(3) 0.85629(19) 0.6282(2) 0.0119(8) Uani 1 1 d . . . . .
C3 C 0.8214(4) 0.6923(2) 0.4236(2) 0.0172(9) Uani 1 1 d . . . . .
C6 C 0.9535(3) 0.8850(2) 0.6040(2) 0.0154(8) Uani 1 1 d . . . . .
C34 C 0.7835(3) 0.62267(18) 0.7657(2) 0.0125(8) Uani 1 1 d . . . . .
C22 C 0.5907(3) 0.84497(19) 0.4966(2) 0.0122(8) Uani 1 1 d . . . . .
C40 C 0.8643(3) 0.58633(19) 0.6343(2) 0.0137(8) Uani 1 1 d . . . . .
C21 C 0.5460(3) 0.89231(19) 0.6765(2) 0.0140(8) Uani 1 1 d . . . . .
H21 H 0.624878 0.885685 0.677954 0.017 Uiso 1 1 calc R U . . .
C20 C 0.5014(4) 0.9378(2) 0.7224(2) 0.0165(8) Uani 1 1 d . . . . .
H20 H 0.549678 0.962185 0.754767 0.020 Uiso 1 1 calc R U . . .
C7 C 0.9619(3) 0.9277(2) 0.6606(2) 0.0170(8) Uani 1 1 d . . . . .
H7 H 1.015179 0.961991 0.667970 0.020 Uiso 1 1 calc R U . . .
C9 C 0.6634(3) 0.76155(19) 0.7126(2) 0.0136(8) Uani 1 1 d . . . . .
C5 C 0.8626(3) 0.84333(19) 0.6180(2) 0.0128(8) Uani 1 1 d . . . . .
C35 C 0.6718(4) 0.6159(2) 0.7826(2) 0.0171(9) Uani 1 1 d . . . . .
H35 H 0.613369 0.634833 0.752486 0.020 Uiso 1 1 calc R U . . .
C37 C 0.7308(4) 0.5541(2) 0.8878(2) 0.0237(10) Uani 1 1 d . . . . .
H37 H 0.712494 0.530511 0.929280 0.028 Uiso 1 1 calc R U . . .
C38 C 0.8420(4) 0.5611(2) 0.8721(2) 0.0191(9) Uani 1 1 d . . . . .
H38 H 0.899823 0.542702 0.903020 0.023 Uiso 1 1 calc R U . . .
C44 C 0.9983(4) 0.5052(2) 0.6007(2) 0.0226(10) Uani 1 1 d . . . . .
H44 H 1.073568 0.490108 0.600563 0.027 Uiso 1 1 calc R U . . .
C45 C 0.9746(4) 0.5638(2) 0.6352(2) 0.0163(8) Uani 1 1 d . . . . .
H45 H 1.033378 0.588207 0.659109 0.020 Uiso 1 1 calc R U . . .
C17 C 0.3599(3) 0.8680(2) 0.6260(2) 0.0154(8) Uani 1 1 d . . . . .
H17 H 0.310925 0.844802 0.592926 0.018 Uiso 1 1 calc R U . . .
C39 C 0.8689(4) 0.5952(2) 0.8109(2) 0.0158(8) Uani 1 1 d . . . . .
H39 H 0.945054 0.599715 0.799823 0.019 Uiso 1 1 calc R U . . .
C2 C 0.7427(4) 0.6441(2) 0.4154(2) 0.0182(9) Uani 1 1 d . . . . .
H2 H 0.733209 0.614842 0.376008 0.022 Uiso 1 1 calc R U . . .
C26 C 0.6639(4) 0.8480(2) 0.3786(2) 0.0184(9) Uani 1 1 d . . . . .
H26 H 0.679064 0.826277 0.335360 0.022 Uiso 1 1 calc R U . . .
C10 C 0.4160(3) 0.75461(19) 0.5286(2) 0.0120(8) Uani 1 1 d . . . . .
C28 C 0.9459(3) 0.70677(19) 0.7058(2) 0.0119(8) Uani 1 1 d . . . . .
C36 C 0.6463(4) 0.5814(2) 0.8432(2) 0.0207(9) Uani 1 1 d . . . . .
H36 H 0.570288 0.576393 0.854377 0.025 Uiso 1 1 calc R U . . .
C27 C 0.6130(3) 0.8145(2) 0.4321(2) 0.0151(8) Uani 1 1 d . . . . .
H27 H 0.592970 0.769867 0.424847 0.018 Uiso 1 1 calc R U . . .
C18 C 0.3167(4) 0.9133(2) 0.6720(2) 0.0194(9) Uani 1 1 d . . . . .
H18 H 0.238119 0.921000 0.669963 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3858(4) 0.9475(2) 0.7207(2) 0.0187(9) Uani 1 1 d . . . . .
H19 H 0.354753 0.977522 0.752934 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3732(3) 0.6994(2) 0.5622(2) 0.0160(8) Uani 1 1 d . . . . .
H15 H 0.411621 0.681969 0.604026 0.019 Uiso 1 1 calc R U . . .
C41 C 0.7787(4) 0.5484(2) 0.6013(2) 0.0196(9) Uani 1 1 d . . . . .
H41 H 0.703051 0.562670 0.601874 0.024 Uiso 1 1 calc R U . . .
O2 O 0.5520(4) 0.4569(2) 0.3718(3) 0.0661(15) Uani 1 1 d . . . . .
C25 C 0.6927(4) 0.9135(2) 0.3881(2) 0.0243(10) Uani 1 1 d . . . . .
H25 H 0.728501 0.936577 0.351731 0.029 Uiso 1 1 calc R U . . .
C29 C 1.0328(4) 0.7147(2) 0.6599(2) 0.0162(8) Uani 1 1 d . . . . .
H29 H 1.031161 0.690908 0.616092 0.019 Uiso 1 1 calc R U . . .
C33 C 0.9478(3) 0.7447(2) 0.7686(2) 0.0153(8) Uani 1 1 d . . . . .
H33 H 0.889189 0.740361 0.800371 0.018 Uiso 1 1 calc R U . . .
C23 C 0.6189(4) 0.9112(2) 0.5051(2) 0.0208(9) Uani 1 1 d . . . . .
H23 H 0.603995 0.933285 0.548221 0.025 Uiso 1 1 calc R U . . .
C42 C 0.8029(4) 0.4899(2) 0.5677(3) 0.0252(10) Uani 1 1 d . . . . .
H42 H 0.744110 0.464368 0.545404 0.030 Uiso 1 1 calc R U . . .
C31 C 1.1225(4) 0.7943(2) 0.7399(2) 0.0217(9) Uani 1 1 d . . . . .
H31 H 1.182906 0.823345 0.751855 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2749(4) 0.6701(2) 0.5346(2) 0.0207(9) Uani 1 1 d . . . . .
H14 H 0.246479 0.632584 0.557361 0.025 Uiso 1 1 calc R U . . .
C32 C 1.0344(4) 0.7885(2) 0.7844(2) 0.0189(9) Uani 1 1 d . . . . .
H32 H 1.033457 0.814822 0.826268 0.023 Uiso 1 1 calc R U . . .
C8 C 0.8501(4) 0.9431(2) 0.7703(2) 0.0245(10) Uani 1 1 d . . . . .
H8A H 0.787083 0.973081 0.760009 0.037 Uiso 1 1 calc R U . . .
H8B H 0.914763 0.967709 0.791045 0.037 Uiso 1 1 calc R U . . .
H8C H 0.828550 0.909657 0.804486 0.037 Uiso 1 1 calc R U . . .
C43 C 0.9127(5) 0.4690(2) 0.5668(2) 0.0270(11) Uani 1 1 d . . . . .
H43 H 0.929477 0.429495 0.542843 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2182(4) 0.6955(2) 0.4738(3) 0.0249(10) Uani 1 1 d . . . . .
H13 H 0.151259 0.675044 0.454850 0.030 Uiso 1 1 calc R U . . .
O4 O 0.7409(4) 0.4544(3) 0.3458(4) 0.091(2) Uani 1 1 d . . . . .
C30 C 1.1214(4) 0.7569(2) 0.6774(2) 0.0209(9) Uani 1 1 d . . . . .
H30 H 1.181611 0.760327 0.646747 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3567(4) 0.7798(2) 0.4676(2) 0.0166(8) Uani 1 1 d . . . . .
H11 H 0.384254 0.817465 0.444554 0.020 Uiso 1 1 calc R U . . .
C1 C 0.5773(4) 0.6081(2) 0.4834(2) 0.0209(9) Uani 1 1 d . . . . .
H1A H 0.563876 0.605536 0.534578 0.031 Uiso 1 1 calc R U . . .
H1B H 0.585699 0.563763 0.464343 0.031 Uiso 1 1 calc R U . . .
H1C H 0.513631 0.629800 0.457672 0.031 Uiso 1 1 calc R U . . .
C24 C 0.6688(5) 0.9447(2) 0.4508(3) 0.0290(11) Uani 1 1 d . . . . .
H24 H 0.686585 0.989816 0.456865 0.035 Uiso 1 1 calc R U . . .
C12 C 0.2587(4) 0.7505(2) 0.4405(2) 0.0216(9) Uani 1 1 d . . . . .
H12 H 0.219180 0.768101 0.399115 0.026 Uiso 1 1 calc R U . . .
O3 O 0.5992(6) 0.4397(3) 0.2574(3) 0.0815(18) Uani 1 1 d . . . . .
H H 0.599(4) 0.679(2) 0.644(3) 0.055(19) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.3633(10) . ?
Ru1 P1 2.3844(10) . ?
Ru1 N2 2.116(3) . ?
Ru1 N4 2.149(3) . ?
Ru1 C9 1.839(4) . ?
Ru1 H 1.51(2) . ?
I1 C3 2.040(4) . ?
I2 C6 2.057(4) . ?
P2 C34 1.828(4) . ?
P2 C40 1.833(4) . ?
P2 C28 1.820(4) . ?
P1 C16 1.831(4) . ?
P1 C22 1.832(4) . ?
P1 C10 1.819(4) . ?
Cl1 O5 1.433(4) . ?
Cl1 O2 1.408(4) . ?
Cl1 O4 1.403(5) . ?
Cl1 O3 1.415(5) . ?
O1 C9 1.159(5) . ?
N2 N1 1.342(5) . ?
N2 C4 1.343(5) . ?
N3 N4 1.296(5) . ?
N3 C4 1.379(5) . ?
N6 N5 1.336(5) . ?
N6 C7 1.353(6) . ?
N6 C8 1.457(5) . ?
N4 C5 1.396(5) . ?
N5 C5 1.339(5) . ?
N1 C2 1.370(5) . ?
N1 C1 1.460(5) . ?
C4 C3 1.410(6) . ?
C16 C21 1.399(6) . ?
C16 C17 1.406(6) . ?
C3 C2 1.363(6) . ?
C6 C7 1.369(6) . ?
C6 C5 1.417(6) . ?
C34 C35 1.398(6) . ?
C34 C39 1.399(6) . ?
C22 C27 1.397(6) . ?
C22 C23 1.401(6) . ?
C40 C45 1.394(6) . ?
C40 C41 1.395(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(6) . ?
C7 H7 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.385(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(7) . ?
C37 C36 1.383(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.397(6) . ?
C44 C43 1.382(7) . ?
C45 H45 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C39 H39 0.9500 . ?
C2 H2 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.383(6) . ?
C26 C25 1.389(7) . ?
C10 C15 1.403(6) . ?
C10 C11 1.401(6) . ?
C28 C29 1.398(6) . ?
C28 C33 1.404(6) . ?
C36 H36 0.9500 . ?
C27 H27 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.387(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.379(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(7) . ?
C31 C30 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(7) . ?
C32 H32 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C43 H43 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.388(7) . ?
C30 H30 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C24 H24 0.9500 . ?
C12 H12 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
P2 Ru1 P1 175.92(4) . . ?
P2 Ru1 H 86(3) . . ?
P1 Ru1 H 91(3) . . ?
N2 Ru1 P2 93.04(9) . . ?
N2 Ru1 P1 89.69(9) . . ?
N2 Ru1 N4 73.14(13) . . ?
N2 Ru1 H 99(2) . . ?
N4 Ru1 P2 90.90(9) . . ?
N4 Ru1 P1 92.80(9) . . ?
N4 Ru1 H 172(3) . . ?
C9 Ru1 P2 85.56(12) . . ?
C9 Ru1 P1 91.83(12) . . ?
C9 Ru1 N2 177.36(16) . . ?
C9 Ru1 N4 104.63(15) . . ?
C9 Ru1 H 83(2) . . ?
C34 P2 Ru1 117.02(13) . . ?
C34 P2 C40 99.52(18) . . ?
C40 P2 Ru1 118.60(13) . . ?
C28 P2 Ru1 109.49(13) . . ?
C28 P2 C34 103.72(18) . . ?
C28 P2 C40 107.00(19) . . ?
C16 P1 Ru1 116.91(13) . . ?
C16 P1 C22 104.64(18) . . ?
C22 P1 Ru1 110.36(13) . . ?
C10 P1 Ru1 116.86(13) . . ?
C10 P1 C16 102.68(18) . . ?
C10 P1 C22 103.93(18) . . ?
O2 Cl1 O5 110.7(3) . . ?
O2 Cl1 O3 107.1(4) . . ?
O4 Cl1 O5 110.5(3) . . ?
O4 Cl1 O2 112.6(3) . . ?
O4 Cl1 O3 109.9(4) . . ?
O3 Cl1 O5 105.7(3) . . ?
N1 N2 Ru1 139.4(3) . . ?
N1 N2 C4 106.5(3) . . ?
C4 N2 Ru1 114.1(3) . . ?
N4 N3 C4 111.2(3) . . ?
N5 N6 C7 112.5(3) . . ?
N5 N6 C8 118.7(3) . . ?
C7 N6 C8 128.8(4) . . ?
N3 N4 Ru1 120.2(3) . . ?
N3 N4 C5 114.5(3) . . ?
C5 N4 Ru1 125.2(3) . . ?
N6 N5 C5 105.5(3) . . ?
N2 N1 C2 110.5(3) . . ?
N2 N1 C1 122.7(3) . . ?
C2 N1 C1 126.3(3) . . ?
N2 C4 N3 121.0(4) . . ?
N2 C4 C3 110.1(4) . . ?
N3 C4 C3 128.8(4) . . ?
C21 C16 P1 119.2(3) . . ?
C21 C16 C17 118.5(4) . . ?
C17 C16 P1 122.3(3) . . ?
C4 C3 I1 128.2(3) . . ?
C2 C3 I1 126.6(3) . . ?
C2 C3 C4 105.1(4) . . ?
C7 C6 I2 124.5(3) . . ?
C7 C6 C5 105.0(4) . . ?
C5 C6 I2 130.5(3) . . ?
C35 C34 P2 121.2(3) . . ?
C35 C34 C39 119.5(4) . . ?
C39 C34 P2 119.0(3) . . ?
C27 C22 P1 119.7(3) . . ?
C27 C22 C23 118.0(4) . . ?
C23 C22 P1 122.0(3) . . ?
C45 C40 P2 124.5(3) . . ?
C45 C40 C41 119.1(4) . . ?
C41 C40 P2 116.1(3) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
N6 C7 C6 106.8(4) . . ?
N6 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
O1 C9 Ru1 176.1(3) . . ?
N4 C5 C6 133.6(4) . . ?
N5 C5 N4 116.2(4) . . ?
N5 C5 C6 110.2(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C36 C37 C38 120.2(4) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C40 C45 C44 119.8(4) . . ?
C40 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 119.9(4) . . ?
C38 C39 H39 120.0 . . ?
N1 C2 H2 126.1 . . ?
C3 C2 N1 107.8(4) . . ?
C3 C2 H2 126.1 . . ?
C27 C26 H26 120.0 . . ?
C27 C26 C25 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
C15 C10 P1 119.5(3) . . ?
C11 C10 P1 121.6(3) . . ?
C11 C10 C15 118.7(4) . . ?
C29 C28 P2 122.6(3) . . ?
C29 C28 C33 118.4(4) . . ?
C33 C28 P2 118.1(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.3(4) . . ?
C26 C27 H27 119.4 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41 119.7 . . ?
C26 C25 H25 120.3 . . ?
C24 C25 C26 119.3(4) . . ?
C24 C25 H25 120.3 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C32 C31 H31 120.4 . . ?
C32 C31 C30 119.2(4) . . ?
C30 C31 H31 120.4 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.3(4) . . ?
C42 C43 H43 119.8 . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.3(4) . . ?
C12 C13 H13 119.9 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C13 C12 H12 120.1 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?

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 C34 C35 21.8(4) . . . . ?
Ru1 P2 C34 C39 -164.3(3) . . . . ?
Ru1 P2 C40 C45 139.5(3) . . . . ?
Ru1 P2 C40 C41 -46.4(3) . . . . ?
Ru1 P2 C28 C29 -88.6(3) . . . . ?
Ru1 P2 C28 C33 81.2(3) . . . . ?
Ru1 P1 C16 C21 42.3(4) . . . . ?
Ru1 P1 C16 C17 -138.2(3) . . . . ?
Ru1 P1 C22 C27 72.4(3) . . . . ?
Ru1 P1 C22 C23 -101.7(3) . . . . ?
Ru1 P1 C10 C15 40.1(4) . . . . ?
Ru1 P1 C10 C11 -146.1(3) . . . . ?
Ru1 N2 N1 C2 -175.4(3) . . . . ?
Ru1 N2 N1 C1 12.1(6) . . . . ?
Ru1 N2 C4 N3 -5.6(5) . . . . ?
Ru1 N2 C4 C3 176.7(3) . . . . ?
Ru1 N4 C5 N5 -4.6(5) . . . . ?
Ru1 N4 C5 C6 173.7(4) . . . . ?
I1 C3 C2 N1 -178.3(3) . . . . ?
I2 C6 C7 N6 179.6(3) . . . . ?
I2 C6 C5 N4 2.0(7) . . . . ?
I2 C6 C5 N5 -179.7(3) . . . . ?
P2 C34 C35 C36 173.1(3) . . . . ?
P2 C34 C39 C38 -173.8(3) . . . . ?
P2 C40 C45 C44 176.5(3) . . . . ?
P2 C40 C41 C42 -176.5(3) . . . . ?
P2 C28 C29 C30 172.6(3) . . . . ?
P2 C28 C33 C32 -170.7(3) . . . . ?
P1 C16 C21 C20 -179.2(3) . . . . ?
P1 C16 C17 C18 179.2(3) . . . . ?
P1 C22 C27 C26 -172.9(3) . . . . ?
P1 C22 C23 C24 173.6(4) . . . . ?
P1 C10 C15 C14 174.9(3) . . . . ?
P1 C10 C11 C12 -174.6(3) . . . . ?
N2 N1 C2 C3 -0.5(5) . . . . ?
N2 C4 C3 I1 178.7(3) . . . . ?
N2 C4 C3 C2 0.2(5) . . . . ?
N3 N4 C5 N5 177.9(3) . . . . ?
N3 N4 C5 C6 -3.8(6) . . . . ?
N3 C4 C3 I1 1.1(7) . . . . ?
N3 C4 C3 C2 -177.3(4) . . . . ?
N6 N5 C5 N4 178.4(3) . . . . ?
N6 N5 C5 C6 -0.2(4) . . . . ?
N4 N3 C4 N2 1.4(5) . . . . ?
N4 N3 C4 C3 178.7(4) . . . . ?
N5 N6 C7 C6 0.4(5) . . . . ?
N1 N2 C4 N3 177.2(3) . . . . ?
N1 N2 C4 C3 -0.5(4) . . . . ?
C4 N2 N1 C2 0.6(4) . . . . ?
C4 N2 N1 C1 -171.8(4) . . . . ?
C4 N3 N4 Ru1 3.6(4) . . . . ?
C4 N3 N4 C5 -178.8(3) . . . . ?
C4 C3 C2 N1 0.2(5) . . . . ?
C16 P1 C22 C27 -161.0(3) . . . . ?
C16 P1 C22 C23 24.9(4) . . . . ?
C16 P1 C10 C15 -89.3(3) . . . . ?
C16 P1 C10 C11 84.6(4) . . . . ?
C16 C21 C20 C19 0.3(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C34 P2 C40 C45 -92.4(4) . . . . ?
C34 P2 C40 C41 81.6(3) . . . . ?
C34 P2 C28 C29 145.8(3) . . . . ?
C34 P2 C28 C33 -44.4(3) . . . . ?
C34 C35 C36 C37 0.7(6) . . . . ?
C22 P1 C16 C21 -80.1(3) . . . . ?
C22 P1 C16 C17 99.4(3) . . . . ?
C22 P1 C10 C15 161.9(3) . . . . ?
C22 P1 C10 C11 -24.3(4) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?
C40 P2 C34 C35 -107.3(3) . . . . ?
C40 P2 C34 C39 66.6(3) . . . . ?
C40 P2 C28 C29 41.2(4) . . . . ?
C40 P2 C28 C33 -149.0(3) . . . . ?
C40 C41 C42 C43 0.0(7) . . . . ?
C21 C16 C17 C18 -1.4(6) . . . . ?
C21 C20 C19 C18 -1.9(6) . . . . ?
C7 N6 N5 C5 -0.1(4) . . . . ?
C7 C6 C5 N4 -177.8(4) . . . . ?
C7 C6 C5 N5 0.5(5) . . . . ?
C5 C6 C7 N6 -0.5(5) . . . . ?
C35 C34 C39 C38 0.2(6) . . . . ?
C37 C38 C39 C34 0.5(6) . . . . ?
C38 C37 C36 C35 0.0(7) . . . . ?
C45 C40 C41 C42 -2.1(6) . . . . ?
C45 C44 C43 C42 -1.0(7) . . . . ?
C17 C16 C21 C20 1.3(6) . . . . ?
C17 C18 C19 C20 1.9(6) . . . . ?
C39 C34 C35 C36 -0.8(6) . . . . ?
C26 C25 C24 C23 1.6(8) . . . . ?
C10 P1 C16 C21 171.6(3) . . . . ?
C10 P1 C16 C17 -8.9(4) . . . . ?
C10 P1 C22 C27 -53.6(4) . . . . ?
C10 P1 C22 C23 132.3(4) . . . . ?
C10 C15 C14 C13 -0.3(7) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C28 P2 C34 C35 142.5(3) . . . . ?
C28 P2 C34 C39 -43.6(4) . . . . ?
C28 P2 C40 C45 15.2(4) . . . . ?
C28 P2 C40 C41 -170.8(3) . . . . ?
C28 C29 C30 C31 -2.8(6) . . . . ?
C28 C33 C32 C31 -1.9(6) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C27 C22 C23 C24 -0.6(6) . . . . ?
C27 C26 C25 C24 -0.9(7) . . . . ?
C15 C10 C11 C12 -0.7(6) . . . . ?
C15 C14 C13 C12 -0.5(7) . . . . ?
C41 C40 C45 C44 2.6(6) . . . . ?
C41 C42 C43 C44 1.5(7) . . . . ?
C25 C26 C27 C22 -0.7(6) . . . . ?
C29 C28 C33 C32 -0.5(6) . . . . ?
C33 C28 C29 C30 2.9(6) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C14 C13 C12 C11 0.7(7) . . . . ?
C32 C31 C30 C29 0.4(6) . . . . ?
C8 N6 N5 C5 178.3(4) . . . . ?
C8 N6 C7 C6 -177.8(4) . . . . ?
C43 C44 C45 C40 -1.1(6) . . . . ?
C30 C31 C32 C33 2.0(6) . . . . ?
C11 C10 C15 C14 0.9(6) . . . . ?
C1 N1 C2 C3 171.7(4) . . . . ?

_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 1.628
_oxdiff_exptl_absorpt_empirical_full_min 0.570
