# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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 
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data_mo_gp_ext_ruh8met_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2388721'
loop_
_audit_author_name
_audit_author_address
'Ganeasan P.'
;Department of Chemistry, Indian Institute of Technology, Hyderabad 
India
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cl N3 O2 P2 Ru S'
_chemical_formula_sum            'C51 H44 Cl N3 O2 P2 Ru S'
_chemical_formula_weight         961.41
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2178(5)
_cell_length_b                   13.2469(6)
_cell_length_c                   16.3505(8)
_cell_angle_alpha                89.348(2)
_cell_angle_beta                 74.1690(10)
_cell_angle_gamma                89.295(2)
_cell_volume                     2545.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0989 before and 0.0716 after correction.
The Ratio of minimum to maximum transmission is 0.7324.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79749
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.136
_diffrn_reflns_theta_min         2.002
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-IV Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7291
_reflns_number_total             11250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0022(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11250
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.028
_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)+(0.0805P)²+0.7138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1564
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C19-C20 \\sim C19-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C19-C21 \\sim C19-C21A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C20A \\sim C21A: within 2A with sigma of 0.0001 and sigma for terminal atoms of
0.0002 within 2A
C20 \\sim C21: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C20A) \\sim Ueq, Uanis(C21A) \\sim Ueq: with sigma of 0.0001 and sigma
for terminal atoms of 0.0002
Uanis(C21) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
3. Others
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C49(H49), C51(H51), C3(H3A), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10),
  C11(H11), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C20(H20), C23(H23), C27(H27), C28(H28), C29(H29), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C20A(H20A)
4.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C30(H30A,H30B,H30C), C21A(H21D,H21E,H21F)
;
_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 0.36738(2) 0.30672(2) 0.20509(2) 0.03891(12) Uani 1 1 d . . . . .
P1 P 0.17851(8) 0.36066(8) 0.20603(7) 0.0473(3) Uani 1 1 d . . . . .
Cl2 Cl 0.32441(10) 0.12966(8) 0.18108(7) 0.0626(3) Uani 1 1 d . . . . .
S1 S 0.39942(9) 0.46697(8) 0.25462(7) 0.0526(3) Uani 1 1 d . . . . .
P2 P 0.55922(8) 0.26122(7) 0.19927(6) 0.0403(2) Uani 1 1 d . . . . .
N1 N 0.3135(3) 0.2784(2) 0.34019(19) 0.0433(7) Uani 1 1 d . . . . .
O2 O 0.1074(4) 0.0470(3) 0.4261(2) 0.1073(16) Uani 1 1 d . . . . .
O3 O 0.4426(3) 0.3609(3) 0.02087(19) 0.0736(9) Uani 1 1 d . . . . .
N7 N 0.3143(3) 0.3534(3) 0.3980(2) 0.0550(9) Uani 1 1 d . . . . .
C2 C 0.2697(4) 0.1940(3) 0.3748(3) 0.0532(10) Uani 1 1 d . . . . .
H2A H 0.327779 0.143023 0.353512 0.064 Uiso 1 1 calc R U . . .
H2B H 0.208615 0.179911 0.349272 0.064 Uiso 1 1 calc R U . . .
N3 N 0.0883(4) 0.0687(3) 0.5658(2) 0.0665(11) Uani 1 1 d . . . . .
C50 C 0.6552(3) 0.3693(3) 0.1881(2) 0.0430(9) Uani 1 1 d . . . . .
C48 C 0.5753(3) 0.1931(3) 0.2933(3) 0.0495(10) Uani 1 1 d . . . . .
C49 C 0.5564(3) 0.2421(4) 0.3702(3) 0.0613(12) Uani 1 1 d . . . . .
H49 H 0.535320 0.309918 0.374021 0.074 Uiso 1 1 calc R U . . .
C1 C 0.1296(3) 0.3268(3) 0.1128(2) 0.0473(10) Uani 1 1 d . . . . .
C51 C 0.0434(4) 0.3839(3) 0.0937(3) 0.0578(11) Uani 1 1 d . . . . .
H51 H 0.013698 0.440456 0.125642 0.069 Uiso 1 1 calc R U . . .
C3 C 0.0018(4) 0.3552(4) 0.0260(3) 0.0631(12) Uani 1 1 d . . . . .
H3A H -0.056557 0.392771 0.013565 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0444(4) 0.2747(4) -0.0215(3) 0.0674(13) Uani 1 1 d . . . . .
H4 H 0.015632 0.256818 -0.066397 0.081 Uiso 1 1 calc R U . . .
C5 C 0.1299(4) 0.2189(4) -0.0040(3) 0.0731(14) Uani 1 1 d . . . . .
H5 H 0.159450 0.163242 -0.037203 0.088 Uiso 1 1 calc R U . . .
C6 C 0.1737(4) 0.2448(3) 0.0638(3) 0.0607(11) Uani 1 1 d . . . . .
H6 H 0.232218 0.206644 0.075409 0.073 Uiso 1 1 calc R U . . .
C7 C 0.1615(4) 0.4989(3) 0.2026(3) 0.0592(11) Uani 1 1 d . . . . .
C8 C 0.2284(4) 0.5501(4) 0.1346(3) 0.0730(14) Uani 1 1 d . . . . .
H8 H 0.282555 0.514756 0.093494 0.088 Uiso 1 1 calc R U . . .
C9 C 0.2174(6) 0.6539(4) 0.1257(4) 0.0939(18) Uani 1 1 d . . . . .
H9 H 0.261614 0.686977 0.077719 0.113 Uiso 1 1 calc R U . . .
C10 C 0.1433(7) 0.7061(5) 0.1857(6) 0.112(2) Uani 1 1 d . . . . .
H10 H 0.138077 0.775844 0.180527 0.134 Uiso 1 1 calc R U . . .
C11 C 0.0750(6) 0.6577(6) 0.2552(5) 0.117(2) Uani 1 1 d . . . . .
H11 H 0.023132 0.694738 0.296470 0.141 Uiso 1 1 calc R U . . .
C12 C 0.0826(5) 0.5527(4) 0.2644(4) 0.0889(17) Uani 1 1 d . . . . .
H12 H 0.035565 0.519629 0.311108 0.107 Uiso 1 1 calc R U . . .
C13 C 0.0615(4) 0.3156(4) 0.2946(3) 0.0698(14) Uani 1 1 d . . . . .
C14 C 0.0590(4) 0.3386(6) 0.3765(3) 0.113(3) Uani 1 1 d . . . . .
H14 H 0.115917 0.378311 0.386841 0.136 Uiso 1 1 calc R U . . .
C15 C -0.0281(6) 0.3030(8) 0.4449(4) 0.158(4) Uani 1 1 d . . . . .
H15 H -0.029998 0.320613 0.500163 0.190 Uiso 1 1 calc R U . . .
C16 C -0.1099(6) 0.2428(7) 0.4305(5) 0.142(4) Uani 1 1 d . . . . .
H16 H -0.165878 0.216961 0.476227 0.171 Uiso 1 1 calc R U . . .
C17 C -0.1109(5) 0.2201(5) 0.3507(5) 0.117(3) Uani 1 1 d . . . . .
H17 H -0.168972 0.181015 0.341353 0.141 Uiso 1 1 calc R U . . .
C18 C -0.0239(4) 0.2557(4) 0.2813(4) 0.0807(16) Uani 1 1 d . . . . .
H18 H -0.023867 0.238829 0.226209 0.097 Uiso 1 1 calc R U . . .
C19 C 0.3499(4) 0.4416(3) 0.3622(3) 0.0559(11) Uani 1 1 d D . . . .
C20 C 0.3306(10) 0.5204(9) 0.4169(7) 0.0623(18) Uani 0.469(16) 1 d D U P A 1
H20 H 0.314840 0.584137 0.398123 0.075 Uiso 0.469(16) 1 calc R U P A 1
C21 C 0.3346(14) 0.5049(8) 0.5123(6) 0.0659(19) Uani 0.469(16) 1 d D U P A 1
H21A H 0.402459 0.468176 0.513241 0.099 Uiso 0.469(16) 1 calc R U P A 1
H21B H 0.269151 0.467489 0.543087 0.099 Uiso 0.469(16) 1 calc R U P A 1
H21C H 0.334464 0.569457 0.538324 0.099 Uiso 0.469(16) 1 calc R U P A 1
C22 C 0.2240(4) 0.1710(3) 0.4645(3) 0.0588(11) Uani 1 1 d . . . . .
C23 C 0.2604(4) 0.2078(4) 0.5295(3) 0.0695(13) Uani 1 1 d . . . . .
H23 H 0.319438 0.253958 0.517488 0.083 Uiso 1 1 calc R U . . .
C24 C 0.2110(4) 0.1778(4) 0.6156(3) 0.0614(12) Uani 1 1 d . . . . .
C25 C 0.1221(4) 0.1079(3) 0.6329(3) 0.0583(11) Uani 1 1 d . . . . .
C26 C 0.0681(4) 0.0779(3) 0.7178(3) 0.0655(13) Uani 1 1 d . . . . .
C27 C 0.1116(5) 0.1140(4) 0.7794(3) 0.0830(16) Uani 1 1 d . . . . .
H27 H 0.079850 0.091671 0.834889 0.100 Uiso 1 1 calc R U . . .
C28 C 0.2022(5) 0.1835(5) 0.7649(3) 0.0922(18) Uani 1 1 d . . . . .
H28 H 0.229414 0.206336 0.809205 0.111 Uiso 1 1 calc R U . . .
C29 C 0.2486(5) 0.2162(4) 0.6821(3) 0.0852(16) Uani 1 1 d . . . . .
H29 H 0.305580 0.264333 0.670622 0.102 Uiso 1 1 calc R U . . .
C30 C -0.0332(6) 0.0101(4) 0.7390(3) 0.103(2) Uani 1 1 d . . . . .
H30A H -0.015228 -0.050589 0.706361 0.155 Uiso 1 1 calc R U . . .
H30B H -0.096162 0.044051 0.725788 0.155 Uiso 1 1 calc R U . . .
H30C H -0.052969 -0.006558 0.798518 0.155 Uiso 1 1 calc R U . . .
C31 C 0.1372(5) 0.0917(4) 0.4831(3) 0.0712(14) Uani 1 1 d . . . . .
C32 C 0.4140(3) 0.3408(3) 0.0911(3) 0.0493(10) Uani 1 1 d . . . . .
C33 C 0.6397(3) 0.1812(3) 0.1124(3) 0.0498(10) Uani 1 1 d . . . . .
C34 C 0.5890(4) 0.1318(4) 0.0586(3) 0.0711(13) Uani 1 1 d . . . . .
H34 H 0.511954 0.141807 0.063817 0.085 Uiso 1 1 calc R U . . .
C35 C 0.6538(6) 0.0659(4) -0.0047(3) 0.0844(16) Uani 1 1 d . . . . .
H35 H 0.618489 0.032696 -0.040262 0.101 Uiso 1 1 calc R U . . .
C36 C 0.7647(6) 0.0510(4) -0.0139(4) 0.0869(17) Uani 1 1 d . . . . .
H36 H 0.806546 0.006912 -0.054843 0.104 Uiso 1 1 calc R U . . .
C37 C 0.8156(5) 0.1014(4) 0.0376(4) 0.0940(19) Uani 1 1 d . . . . .
H37 H 0.893136 0.091635 0.030493 0.113 Uiso 1 1 calc R U . . .
C38 C 0.7564(4) 0.1666(4) 0.1002(4) 0.0769(15) Uani 1 1 d . . . . .
H38 H 0.794085 0.200390 0.133920 0.092 Uiso 1 1 calc R U . . .
C39 C 0.6587(4) 0.4388(3) 0.1234(3) 0.0583(11) Uani 1 1 d . . . . .
H39 H 0.614618 0.427648 0.086179 0.070 Uiso 1 1 calc R U . . .
C40 C 0.7250(4) 0.5238(4) 0.1123(3) 0.0710(14) Uani 1 1 d . . . . .
H40 H 0.725894 0.569488 0.068546 0.085 Uiso 1 1 calc R U . . .
C41 C 0.7897(4) 0.5393(4) 0.1673(3) 0.0722(14) Uani 1 1 d . . . . .
H41 H 0.833484 0.597162 0.161858 0.087 Uiso 1 1 calc R U . . .
C42 C 0.7908(4) 0.4713(4) 0.2298(3) 0.0716(14) Uani 1 1 d . . . . .
H42 H 0.836890 0.482073 0.265642 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7239(3) 0.3860(3) 0.2405(3) 0.0574(11) Uani 1 1 d . . . . .
H43 H 0.725497 0.339763 0.283404 0.069 Uiso 1 1 calc R U . . .
C44 C 0.5688(4) 0.1908(5) 0.4414(3) 0.0854(18) Uani 1 1 d . . . . .
H44 H 0.559283 0.225280 0.492131 0.102 Uiso 1 1 calc R U . . .
C45 C 0.5944(5) 0.0913(6) 0.4380(4) 0.100(2) Uani 1 1 d . . . . .
H45 H 0.601730 0.057389 0.486380 0.120 Uiso 1 1 calc R U . . .
C46 C 0.6094(6) 0.0409(5) 0.3642(5) 0.107(2) Uani 1 1 d . . . . .
H46 H 0.625433 -0.027976 0.362785 0.129 Uiso 1 1 calc R U . . .
C47 C 0.6012(4) 0.0903(4) 0.2902(4) 0.0771(15) Uani 1 1 d . . . . .
H47 H 0.612862 0.055109 0.239631 0.093 Uiso 1 1 calc R U . . .
H3 H 0.020(5) 0.021(4) 0.572(3) 0.104(18) Uiso 1 1 d . . . . .
C20A C 0.3596(10) 0.5168(9) 0.4156(6) 0.0678(15) Uani 0.531(16) 1 d D U P A 2
H20A H 0.411427 0.568706 0.397879 0.081 Uiso 0.531(16) 1 calc R U P A 2
C21A C 0.2789(12) 0.5120(7) 0.5091(6) 0.0678(15) Uani 0.531(16) 1 d D U P A 2
H21D H 0.207402 0.483213 0.508411 0.102 Uiso 0.531(16) 1 calc R U P A 2
H21E H 0.266337 0.578896 0.531932 0.102 Uiso 0.531(16) 1 calc R U P A 2
H21F H 0.313782 0.470866 0.543925 0.102 Uiso 0.531(16) 1 calc R U 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 2.4034(10) . ?
Ru1 Cl2 2.4688(11) . ?
Ru1 S1 2.3555(11) . ?
Ru1 P2 2.3897(10) . ?
Ru1 N1 2.156(3) . ?
Ru1 C32 1.846(4) . ?
P1 C1 1.843(4) . ?
P1 C7 1.842(5) . ?
P1 C13 1.835(4) . ?
S1 C19 1.728(5) . ?
P2 C50 1.838(4) . ?
P2 C48 1.829(4) . ?
P2 C33 1.832(4) . ?
N1 N7 1.382(4) . ?
N1 C2 1.300(4) . ?
O2 C31 1.246(5) . ?
O3 C32 1.136(5) . ?
N7 C19 1.325(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C22 1.450(5) . ?
N3 C25 1.381(6) . ?
N3 C31 1.355(5) . ?
N3 H3 1.03(5) . ?
C50 C39 1.387(5) . ?
C50 C43 1.374(5) . ?
C48 C49 1.382(6) . ?
C48 C47 1.392(6) . ?
C49 H49 0.9300 . ?
C49 C44 1.384(6) . ?
C1 C51 1.391(5) . ?
C1 C6 1.373(6) . ?
C51 H51 0.9300 . ?
C51 C3 1.396(6) . ?
C3 H3A 0.9300 . ?
C3 C4 1.341(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.403(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.365(6) . ?
C7 C12 1.388(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.333(9) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(9) . ?
C11 H11 0.9300 . ?
C11 C12 1.402(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(7) . ?
C13 C18 1.384(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.358(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.346(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.407(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.359(11) . ?
C19 C20A 1.359(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.585(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.355(6) . ?
C22 C31 1.472(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.427(6) . ?
C24 C25 1.403(6) . ?
C24 C29 1.393(6) . ?
C25 C26 1.419(6) . ?
C26 C27 1.354(7) . ?
C26 C30 1.498(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.417(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(7) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 C34 1.381(6) . ?
C33 C38 1.396(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.420(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.335(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.360(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.386(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.376(6) . ?
C40 H40 0.9300 . ?
C40 C41 1.368(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.356(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.384(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C44 C45 1.349(8) . ?
C45 H45 0.9300 . ?
C45 C46 1.352(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.396(7) . ?
C47 H47 0.9300 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.578(11) . ?
C21A H21D 0.9600 . ?
C21A H21E 0.9600 . ?
C21A H21F 0.9600 . ?

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 Cl2 91.61(4) . . ?
S1 Ru1 P1 89.31(4) . . ?
S1 Ru1 Cl2 169.44(4) . . ?
S1 Ru1 P2 88.78(4) . . ?
P2 Ru1 P1 176.76(4) . . ?
P2 Ru1 Cl2 90.73(4) . . ?
N1 Ru1 P1 90.93(9) . . ?
N1 Ru1 Cl2 89.17(9) . . ?
N1 Ru1 S1 80.30(9) . . ?
N1 Ru1 P2 91.32(9) . . ?
C32 Ru1 P1 88.29(12) . . ?
C32 Ru1 Cl2 94.93(13) . . ?
C32 Ru1 S1 95.61(13) . . ?
C32 Ru1 P2 89.29(12) . . ?
C32 Ru1 N1 175.85(15) . . ?
C1 P1 Ru1 116.65(14) . . ?
C7 P1 Ru1 113.53(14) . . ?
C7 P1 C1 99.46(19) . . ?
C13 P1 Ru1 116.85(14) . . ?
C13 P1 C1 102.1(2) . . ?
C13 P1 C7 106.1(2) . . ?
C19 S1 Ru1 97.77(15) . . ?
C50 P2 Ru1 114.05(12) . . ?
C48 P2 Ru1 114.30(13) . . ?
C48 P2 C50 104.53(18) . . ?
C48 P2 C33 102.31(19) . . ?
C33 P2 Ru1 118.95(14) . . ?
C33 P2 C50 100.73(17) . . ?
N7 N1 Ru1 121.6(2) . . ?
C2 N1 Ru1 124.3(3) . . ?
C2 N1 N7 113.9(3) . . ?
C19 N7 N1 113.6(3) . . ?
N1 C2 H2A 105.3 . . ?
N1 C2 H2B 105.3 . . ?
N1 C2 C22 127.9(4) . . ?
H2A C2 H2B 106.0 . . ?
C22 C2 H2A 105.3 . . ?
C22 C2 H2B 105.3 . . ?
C25 N3 H3 124(3) . . ?
C31 N3 C25 124.2(4) . . ?
C31 N3 H3 111(3) . . ?
C39 C50 P2 118.5(3) . . ?
C43 C50 P2 123.9(3) . . ?
C43 C50 C39 117.6(4) . . ?
C49 C48 P2 120.2(3) . . ?
C49 C48 C47 118.6(4) . . ?
C47 C48 P2 121.1(4) . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C44 120.4(5) . . ?
C44 C49 H49 119.8 . . ?
C51 C1 P1 119.1(3) . . ?
C6 C1 P1 121.5(3) . . ?
C6 C1 C51 119.4(4) . . ?
C1 C51 H51 120.4 . . ?
C1 C51 C3 119.3(4) . . ?
C3 C51 H51 120.4 . . ?
C51 C3 H3A 119.4 . . ?
C4 C3 C51 121.3(4) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 P1 117.9(4) . . ?
C8 C7 C12 118.8(5) . . ?
C12 C7 P1 123.3(4) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(5) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(6) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(6) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.5(6) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.9(6) . . ?
C7 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 P1 120.1(4) . . ?
C14 C13 C18 118.2(5) . . ?
C18 C13 P1 121.7(4) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.9(7) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(7) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(7) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.3(6) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N7 C19 S1 126.6(3) . . ?
N7 C19 C20 114.5(6) . . ?
N7 C19 C20A 116.4(6) . . ?
C20 C19 S1 118.3(6) . . ?
C20A C19 S1 116.6(6) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(10) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 C31 114.3(4) . . ?
C23 C22 C2 126.8(4) . . ?
C23 C22 C31 118.6(4) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(4) . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 118.4(4) . . ?
C29 C24 C23 121.8(4) . . ?
C29 C24 C25 119.8(4) . . ?
N3 C25 C24 118.8(4) . . ?
N3 C25 C26 120.7(4) . . ?
C24 C25 C26 120.5(4) . . ?
C25 C26 C30 121.8(4) . . ?
C27 C26 C25 117.1(5) . . ?
C27 C26 C30 121.1(4) . . ?
C26 C27 H27 117.9 . . ?
C26 C27 C28 124.3(5) . . ?
C28 C27 H27 117.9 . . ?
C27 C28 H28 121.4 . . ?
C29 C28 C27 117.2(5) . . ?
C29 C28 H28 121.4 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 120.9(5) . . ?
C28 C29 H29 119.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 N3 120.1(4) . . ?
O2 C31 C22 122.5(4) . . ?
N3 C31 C22 117.4(4) . . ?
O3 C32 Ru1 179.4(4) . . ?
C34 C33 P2 122.5(3) . . ?
C34 C33 C38 117.7(4) . . ?
C38 C33 P2 119.7(3) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.9(5) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 118.7 . . ?
C36 C37 C38 122.6(5) . . ?
C38 C37 H37 118.7 . . ?
C33 C38 H38 120.3 . . ?
C37 C38 C33 119.5(5) . . ?
C37 C38 H38 120.3 . . ?
C50 C39 H39 118.8 . . ?
C40 C39 C50 122.3(4) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.3(4) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.5(4) . . ?
C43 C42 H42 119.8 . . ?
C50 C43 C42 120.4(4) . . ?
C50 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C49 C44 H44 119.7 . . ?
C45 C44 C49 120.7(6) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(6) . . ?
C47 C46 H46 119.4 . . ?
C48 C47 C46 119.0(6) . . ?
C48 C47 H47 120.5 . . ?
C46 C47 H47 120.5 . . ?
C19 C20A H20A 121.5 . . ?
C19 C20A C21A 117.0(9) . . ?
C21A C20A H20A 121.5 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 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 C1 C51 -156.7(3) . . . . ?
Ru1 P1 C1 C6 25.5(4) . . . . ?
Ru1 P1 C7 C8 59.4(4) . . . . ?
Ru1 P1 C7 C12 -122.1(4) . . . . ?
Ru1 P1 C13 C14 59.9(5) . . . . ?
Ru1 P1 C13 C18 -118.2(4) . . . . ?
Ru1 S1 C19 N7 3.9(4) . . . . ?
Ru1 S1 C19 C20 -166.7(7) . . . . ?
Ru1 S1 C19 C20A 176.6(6) . . . . ?
Ru1 P2 C50 C39 -51.8(4) . . . . ?
Ru1 P2 C50 C43 127.8(3) . . . . ?
Ru1 P2 C48 C49 -69.4(3) . . . . ?
Ru1 P2 C48 C47 107.5(4) . . . . ?
Ru1 P2 C33 C34 -11.4(4) . . . . ?
Ru1 P2 C33 C38 170.1(3) . . . . ?
Ru1 N1 N7 C19 0.4(5) . . . . ?
Ru1 N1 C2 C22 -175.3(3) . . . . ?
P1 C1 C51 C3 -176.5(3) . . . . ?
P1 C1 C6 C5 176.8(3) . . . . ?
P1 C7 C8 C9 177.3(4) . . . . ?
P1 C7 C12 C11 -178.9(5) . . . . ?
P1 C13 C14 C15 -178.6(6) . . . . ?
P1 C13 C18 C17 178.4(4) . . . . ?
S1 C19 C20 C21 -155.0(10) . . . . ?
S1 C19 C20A C21A 158.8(9) . . . . ?
P2 C50 C39 C40 177.6(4) . . . . ?
P2 C50 C43 C42 -177.6(4) . . . . ?
P2 C48 C49 C44 -179.8(3) . . . . ?
P2 C48 C47 C46 -178.2(4) . . . . ?
P2 C33 C34 C35 -176.3(4) . . . . ?
P2 C33 C38 C37 176.3(4) . . . . ?
N1 N7 C19 S1 -3.3(6) . . . . ?
N1 N7 C19 C20 167.7(6) . . . . ?
N1 N7 C19 C20A -175.9(6) . . . . ?
N1 C2 C22 C23 -32.9(8) . . . . ?
N1 C2 C22 C31 153.6(5) . . . . ?
N7 N1 C2 C22 -0.5(6) . . . . ?
N7 C19 C20 C21 33.2(15) . . . . ?
N7 C19 C20A C21A -27.8(14) . . . . ?
C2 N1 N7 C19 -174.5(4) . . . . ?
C2 C22 C23 C24 -178.3(5) . . . . ?
C2 C22 C31 O2 1.3(8) . . . . ?
C2 C22 C31 N3 -177.9(4) . . . . ?
N3 C25 C26 C27 175.2(5) . . . . ?
N3 C25 C26 C30 -5.3(7) . . . . ?
C50 P2 C48 C49 56.0(4) . . . . ?
C50 P2 C48 C47 -127.1(4) . . . . ?
C50 P2 C33 C34 -136.8(4) . . . . ?
C50 P2 C33 C38 44.8(4) . . . . ?
C50 C39 C40 C41 0.2(7) . . . . ?
C48 P2 C50 C39 -177.3(3) . . . . ?
C48 P2 C50 C43 2.3(4) . . . . ?
C48 P2 C33 C34 115.6(4) . . . . ?
C48 P2 C33 C38 -62.9(4) . . . . ?
C48 C49 C44 C45 -2.9(7) . . . . ?
C49 C48 C47 C46 -1.2(7) . . . . ?
C49 C44 C45 C46 0.6(9) . . . . ?
C1 P1 C7 C8 -65.2(4) . . . . ?
C1 P1 C7 C12 113.3(4) . . . . ?
C1 P1 C13 C14 -171.6(5) . . . . ?
C1 P1 C13 C18 10.3(5) . . . . ?
C1 C51 C3 C4 -0.8(7) . . . . ?
C51 C1 C6 C5 -1.0(6) . . . . ?
C51 C3 C4 C5 0.1(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C1 0.2(7) . . . . ?
C6 C1 C51 C3 1.3(6) . . . . ?
C7 P1 C1 C51 -34.2(4) . . . . ?
C7 P1 C1 C6 148.0(4) . . . . ?
C7 P1 C13 C14 -67.9(5) . . . . ?
C7 P1 C13 C18 114.0(4) . . . . ?
C7 C8 C9 C10 2.7(9) . . . . ?
C8 C7 C12 C11 -0.4(8) . . . . ?
C8 C9 C10 C11 -2.3(11) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C10 C11 C12 C7 0.8(10) . . . . ?
C12 C7 C8 C9 -1.3(8) . . . . ?
C13 P1 C1 C51 74.7(4) . . . . ?
C13 P1 C1 C6 -103.1(4) . . . . ?
C13 P1 C7 C8 -170.9(4) . . . . ?
C13 P1 C7 C12 7.6(5) . . . . ?
C13 C14 C15 C16 1.7(12) . . . . ?
C14 C13 C18 C17 0.2(8) . . . . ?
C14 C15 C16 C17 -2.7(13) . . . . ?
C15 C16 C17 C18 2.5(12) . . . . ?
C16 C17 C18 C13 -1.3(9) . . . . ?
C18 C13 C14 C15 -0.4(9) . . . . ?
C22 C23 C24 C25 0.1(8) . . . . ?
C22 C23 C24 C29 -179.8(5) . . . . ?
C23 C22 C31 O2 -172.8(6) . . . . ?
C23 C22 C31 N3 8.0(8) . . . . ?
C23 C24 C25 N3 1.9(7) . . . . ?
C23 C24 C25 C26 -178.2(4) . . . . ?
C23 C24 C29 C28 -177.7(5) . . . . ?
C24 C25 C26 C27 -4.6(7) . . . . ?
C24 C25 C26 C30 174.9(5) . . . . ?
C25 N3 C31 O2 174.4(5) . . . . ?
C25 N3 C31 C22 -6.3(8) . . . . ?
C25 C24 C29 C28 2.3(8) . . . . ?
C25 C26 C27 C28 3.8(8) . . . . ?
C26 C27 C28 C29 0.0(9) . . . . ?
C27 C28 C29 C24 -3.2(9) . . . . ?
C29 C24 C25 N3 -178.2(5) . . . . ?
C29 C24 C25 C26 1.7(7) . . . . ?
C30 C26 C27 C28 -175.7(6) . . . . ?
C31 N3 C25 C24 1.4(7) . . . . ?
C31 N3 C25 C26 -178.4(5) . . . . ?
C31 C22 C23 C24 -5.1(8) . . . . ?
C33 P2 C50 C39 76.8(4) . . . . ?
C33 P2 C50 C43 -103.6(4) . . . . ?
C33 P2 C48 C49 160.6(3) . . . . ?
C33 P2 C48 C47 -22.4(4) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C34 C33 C38 C37 -2.3(7) . . . . ?
C34 C35 C36 C37 -1.1(9) . . . . ?
C35 C36 C37 C38 1.0(9) . . . . ?
C36 C37 C38 C33 0.7(9) . . . . ?
C38 C33 C34 C35 2.2(7) . . . . ?
C39 C50 C43 C42 2.0(7) . . . . ?
C39 C40 C41 C42 1.8(8) . . . . ?
C40 C41 C42 C43 -1.8(8) . . . . ?
C41 C42 C43 C50 -0.2(8) . . . . ?
C43 C50 C39 C40 -2.0(7) . . . . ?
C44 C45 C46 C47 1.3(10) . . . . ?
C45 C46 C47 C48 -1.0(9) . . . . ?
C47 C48 C49 C44 3.2(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.427 0.814 0.252 191.9 42.5 ?
2 0.573 0.186 0.748 191.9 42.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'Nylon loop used'
_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_mo_GP_RuH8MMT_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2388723'
loop_
_audit_author_name
_audit_author_address
'Ganeasan P.'
;Department of Chemistry, Indian Institute of Technology, Hyderabad 
India
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
loop_
_audit_author_email
prabu@chy.iith.ac.in
_chemical_formula_moiety         'C50 H43 Cl N4 O2 P2 Ru S'
_chemical_formula_weight         1041.517
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.243(2)
_cell_length_b                   13.080(3)
_cell_length_c                   16.249(3)
_cell_angle_alpha                89.777(6)
_cell_angle_beta                 74.454(5)
_cell_angle_gamma                89.408(6)
_cell_volume                     2506.8(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9886
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4513
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1479 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.6054.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       block
_exptl_crystal_F_000             1071.029
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1464
_diffrn_reflns_Laue_measured_fraction_full 0.8688
_diffrn_reflns_Laue_measured_fraction_max 0.7720
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15730
_diffrn_reflns_point_group_measured_fraction_full 0.8688
_diffrn_reflns_point_group_measured_fraction_max 0.7720
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.21
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.8688
_diffrn_measured_fraction_theta_max 0.7720
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4939
_reflns_number_total             8631
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.4599
_refine_diff_density_min         -1.6076
_refine_diff_density_rms         0.1853
_refine_ls_d_res_high            0.7771
_refine_ls_d_res_low             10.0428
_refine_ls_goodness_of_fit_ref   0.9614
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    82
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      0.9614
_refine_ls_shift/su_max          0.0073
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0911P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1941
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C50(H50), N3(H3), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
 C47(H47), C48(H48), C49(H49), C38(H38), C37(H37), C36(H36), C35(H35), C34(H34),
  C4(H4a), C14(H14), C10(H10), C11(H11), C12(H12), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C32(H32), C31(H31), C30(H30), C29(H29), C28(H28), N4(H4)
2.b Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c), C3(H3a,H3b,H3c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ru1 Ru 0.36323(4) 0.68170(4) 0.20825(3) 0.03336(19) Uani 1.000000 .
Cl1 Cl 0.31630(17) 0.86232(14) 0.18930(11) 0.0559(5) Uani 1.000000 .
S1 S 0.40447(16) 0.51779(14) 0.25293(11) 0.0469(5) Uani 1.000000 .
P1 P 0.55156(14) 0.73673(13) 0.20088(10) 0.0358(4) Uani 1.000000 .
P2 P 0.17736(14) 0.62500(13) 0.20925(10) 0.0374(4) Uani 1.000000 .
O2 O 0.0877(5) 0.9292(4) 0.4300(3) 0.0713(17) Uani 1.000000 .
O1 O 0.4403(5) 0.6269(4) 0.0228(3) 0.0669(16) Uani 1.000000 .
C45 C 0.5668(5) 0.8152(5) 0.2902(4) 0.0412(17) Uani 1.000000 .
C50 C 0.5443(6) 0.7729(6) 0.3721(4) 0.056(2) Uani 1.000000 .
H50 H 0.5181(6) 0.7062(6) 0.3814(4) 0.067(2) Uiso 1.000000 R
C33 C 0.6529(5) 0.6302(5) 0.1926(4) 0.0395(16) Uani 1.000000 .
N1 N 0.3105(5) 0.7028(4) 0.3446(3) 0.0415(14) Uani 1.000000 .
N4 N 0.0838(5) 0.9234(4) 0.5690(3) 0.0499(15) Uani 1.000000 .
N2 N 0.3249(5) 0.6286(4) 0.4010(3) 0.0481(15) Uani 1.000000 .
N3 N 0.3801(6) 0.4640(5) 0.4129(4) 0.068(2) Uani 1.000000 .
H3 H 0.4110(6) 0.4080(5) 0.3899(4) 0.082(2) Uiso 1.000000 R
C21 C 0.1236(5) 0.6653(5) 0.1189(4) 0.0377(16) Uani 1.000000 .
C27 C 0.1640(6) 0.4871(5) 0.2026(4) 0.0470(18) Uani 1.000000 .
C39 C 0.6276(6) 0.8134(5) 0.1080(4) 0.0471(18) Uani 1.000000 .
C40 C 0.7422(7) 0.8320(6) 0.0956(5) 0.062(2) Uani 1.000000 .
H40 H 0.7809(7) 0.8007(6) 0.1311(5) 0.074(3) Uiso 1.000000 R
C41 C 0.7993(7) 0.8962(6) 0.0315(6) 0.070(2) Uani 1.000000 .
H41 H 0.8759(7) 0.9087(6) 0.0244(6) 0.084(3) Uiso 1.000000 R
C42 C 0.7443(8) 0.9414(6) -0.0216(5) 0.070(2) Uani 1.000000 .
H42 H 0.7832(8) 0.9861(6) -0.0636(5) 0.084(3) Uiso 1.000000 R
C43 C 0.6344(7) 0.9223(6) -0.0140(5) 0.064(2) Uani 1.000000 .
H43 H 0.5986(7) 0.9507(6) -0.0526(5) 0.077(3) Uiso 1.000000 R
C44 C 0.5732(6) 0.8583(5) 0.0531(4) 0.0535(19) Uani 1.000000 .
H44 H 0.4964(6) 0.8468(5) 0.0599(4) 0.064(2) Uiso 1.000000 R
C46 C 0.5968(7) 0.9154(6) 0.2794(5) 0.069(2) Uani 1.000000 .
H46 H 0.6073(7) 0.9459(6) 0.2261(5) 0.082(3) Uiso 1.000000 R
C47 C 0.6118(9) 0.9726(7) 0.3479(7) 0.089(3) Uani 1.000000 .
H47 H 0.6313(9) 1.0412(7) 0.3405(7) 0.107(4) Uiso 1.000000 R
C48 C 0.5979(8) 0.9278(10) 0.4248(7) 0.092(3) Uani 1.000000 .
H48 H 0.6136(8) 0.9644(10) 0.4692(7) 0.110(4) Uiso 1.000000 R
C49 C 0.5607(7) 0.8287(9) 0.4385(5) 0.073(3) Uani 1.000000 .
H49 H 0.5468(7) 0.7999(9) 0.4927(5) 0.088(3) Uiso 1.000000 R
C38 C 0.6673(6) 0.5645(6) 0.1240(4) 0.0520(19) Uani 1.000000 .
H38 H 0.6289(6) 0.5773(6) 0.0827(4) 0.062(2) Uiso 1.000000 R
C37 C 0.7389(7) 0.4794(6) 0.1158(5) 0.066(2) Uani 1.000000 .
H37 H 0.7478(7) 0.4359(6) 0.0692(5) 0.079(3) Uiso 1.000000 R
C36 C 0.7963(7) 0.4594(6) 0.1758(6) 0.068(2) Uani 1.000000 .
H36 H 0.8436(7) 0.4023(6) 0.1702(6) 0.081(3) Uiso 1.000000 R
C35 C 0.7837(7) 0.5235(6) 0.2437(5) 0.067(2) Uani 1.000000 .
H35 H 0.8225(7) 0.5097(6) 0.2845(5) 0.080(3) Uiso 1.000000 R
C34 C 0.7126(6) 0.6105(6) 0.2526(5) 0.0530(19) Uani 1.000000 .
H34 H 0.7058(6) 0.6546(6) 0.2985(5) 0.064(2) Uiso 1.000000 R
C4 C 0.2576(6) 0.7855(5) 0.3809(4) 0.0428(17) Uani 1.000000 .
H4a H 0.2479(6) 0.8363(5) 0.3432(4) 0.051(2) Uiso 1.000000 R
C5 C 0.2116(6) 0.8103(5) 0.4711(4) 0.0461(18) Uani 1.000000 .
C14 C 0.2461(6) 0.7739(5) 0.5384(4) 0.0489(18) Uani 1.000000 .
H14 H 0.3014(6) 0.7228(5) 0.5283(4) 0.059(2) Uiso 1.000000 R
C13 C 0.2028(6) 0.8091(5) 0.6230(4) 0.0444(17) Uani 1.000000 .
C7 C 0.1194(6) 0.8890(5) 0.6382(4) 0.0451(17) Uani 1.000000 .
C6 C 0.1244(7) 0.8913(5) 0.4875(4) 0.053(2) Uani 1.000000 .
C8 C 0.0732(7) 0.9272(6) 0.7207(4) 0.054(2) Uani 1.000000 .
C9 C -0.0205(8) 1.0070(6) 0.7404(5) 0.076(3) Uani 1.000000 .
H9a H -0.0894(14) 0.9774(13) 0.735(4) 0.115(4) Uiso 1.000000 GR
H9b H -0.032(4) 1.031(3) 0.7978(14) 0.115(4) Uiso 1.000000 GR
H9c H 0.000(2) 1.063(2) 0.701(2) 0.115(4) Uiso 1.000000 GR
C10 C 0.1147(7) 0.8888(6) 0.7842(5) 0.066(2) Uani 1.000000 .
H10 H 0.0881(7) 0.9160(6) 0.8388(5) 0.079(3) Uiso 1.000000 R
C11 C 0.1957(8) 0.8101(7) 0.7709(5) 0.073(3) Uani 1.000000 .
H11 H 0.2205(8) 0.7841(7) 0.8162(5) 0.088(3) Uiso 1.000000 R
C12 C 0.2379(7) 0.7721(6) 0.6906(4) 0.062(2) Uani 1.000000 .
H12 H 0.2918(7) 0.7198(6) 0.6815(4) 0.074(3) Uiso 1.000000 R
C2 C 0.3668(6) 0.5406(5) 0.3613(4) 0.0458(17) Uani 1.000000 .
C3 C 0.3452(9) 0.4704(7) 0.5055(5) 0.086(3) Uani 1.000000 .
H3a H 0.384(4) 0.526(3) 0.5239(5) 0.130(5) Uiso 1.000000 GR
H3b H 0.2649(11) 0.482(5) 0.5245(5) 0.130(5) Uiso 1.000000 GR
H3c H 0.364(5) 0.407(2) 0.5294(5) 0.130(5) Uiso 1.000000 GR
C1 C 0.4107(6) 0.6505(5) 0.0929(4) 0.0437(17) Uani 1.000000 .
C22 C 0.1627(7) 0.7545(6) 0.0727(5) 0.057(2) Uani 1.000000 .
H22 H 0.2178(7) 0.7936(6) 0.0872(5) 0.069(2) Uiso 1.000000 R
C23 C 0.1202(7) 0.7848(6) 0.0058(5) 0.064(2) Uani 1.000000 .
H23 H 0.1484(7) 0.8425(6) -0.0262(5) 0.077(3) Uiso 1.000000 R
C24 C 0.0357(7) 0.7288(7) -0.0129(5) 0.059(2) Uani 1.000000 .
H24 H 0.0045(7) 0.7510(7) -0.0562(5) 0.070(3) Uiso 1.000000 R
C25 C -0.0030(6) 0.6423(7) 0.0299(5) 0.059(2) Uani 1.000000 .
H25 H -0.0581(6) 0.6038(7) 0.0149(5) 0.071(3) Uiso 1.000000 R
C26 C 0.0398(6) 0.6119(6) 0.0959(4) 0.0516(19) Uani 1.000000 .
H26 H 0.0114(6) 0.5532(6) 0.1262(4) 0.062(2) Uiso 1.000000 R
C15 C 0.0620(6) 0.6618(6) 0.3026(4) 0.055(2) Uani 1.000000 .
C16 C 0.0620(7) 0.6260(7) 0.3837(5) 0.075(3) Uani 1.000000 .
H16 H 0.1208(7) 0.5836(7) 0.3900(5) 0.090(3) Uiso 1.000000 R
C17 C -0.0240(11) 0.6526(13) 0.4547(6) 0.128(5) Uani 1.000000 .
H17 H -0.0245(11) 0.6267(13) 0.5081(6) 0.154(6) Uiso 1.000000 R
C18 C -0.1086(11) 0.7175(12) 0.4458(8) 0.130(5) Uani 1.000000 .
H18 H -0.1644(11) 0.7381(12) 0.4941(8) 0.156(7) Uiso 1.000000 R
C19 C -0.1126(9) 0.7525(9) 0.3667(8) 0.109(4) Uani 1.000000 .
H19 H -0.1720(9) 0.7947(9) 0.3615(8) 0.131(5) Uiso 1.000000 R
C20 C -0.0267(7) 0.7244(6) 0.2939(5) 0.069(2) Uani 1.000000 .
H20 H -0.0291(7) 0.7475(6) 0.2402(5) 0.083(3) Uiso 1.000000 R
C32 C 0.2357(7) 0.4367(5) 0.1325(5) 0.0543(19) Uani 1.000000 .
H32 H 0.2902(7) 0.4736(5) 0.0930(5) 0.065(2) Uiso 1.000000 R
C31 C 0.2265(8) 0.3349(7) 0.1216(6) 0.075(3) Uani 1.000000 .
H31 H 0.2732(8) 0.3036(7) 0.0735(6) 0.091(3) Uiso 1.000000 R
C30 C 0.1514(9) 0.2780(7) 0.1786(7) 0.089(3) Uani 1.000000 .
H30 H 0.1472(9) 0.2079(7) 0.1706(7) 0.106(4) Uiso 1.000000 R
C29 C 0.0810(9) 0.3250(8) 0.2489(7) 0.096(3) Uani 1.000000 .
H29 H 0.0297(9) 0.2865(8) 0.2894(7) 0.115(4) Uiso 1.000000 R
C28 C 0.0864(7) 0.4298(6) 0.2593(6) 0.067(2) Uani 1.000000 .
H28 H 0.0363(7) 0.4615(6) 0.3056(6) 0.080(3) Uiso 1.000000 R
H4 H 0.0311(5) 0.9694(4) 0.5787(3) 0.0599(18) Uiso 1.000000 R


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 Cl1 2.4633(19) . ?
Ru1 S1 2.3539(18) . ?
Ru1 P1 2.3947(19) . ?
Ru1 P2 2.3967(19) . ?
Ru1 N1 2.152(5) . ?
Ru1 C1 1.854(7) . ?
S1 C2 1.723(7) . ?
P1 C45 1.832(7) . ?
P1 C33 1.837(6) . ?
P1 C39 1.845(7) . ?
P2 C21 1.836(6) . ?
P2 C27 1.819(7) . ?
P2 C15 1.836(7) . ?
O2 C6 1.238(7) . ?
O1 C1 1.141(7) . ?
C45 C50 1.398(9) . ?
C45 C46 1.364(10) . ?
C50 H50 0.9300 . ?
C50 C49 1.365(10) . ?
C33 C38 1.382(9) . ?
C33 C34 1.388(9) . ?
N1 N2 1.374(7) . ?
N1 C4 1.313(8) . ?
N4 C7 1.383(8) . ?
N4 C6 1.351(8) . ?
N4 H4 0.8600 . ?
N2 C2 1.348(8) . ?
N3 H3 0.8600 . ?
N3 C2 1.342(8) . ?
N3 C3 1.452(9) . ?
C21 C22 1.403(9) . ?
C21 C26 1.380(9) . ?
C27 C32 1.399(10) . ?
C27 C28 1.360(10) . ?
C39 C40 1.386(10) . ?
C39 C44 1.376(9) . ?
C40 H40 0.9300 . ?
C40 C41 1.377(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.358(11) . ?
C42 H42 0.9300 . ?
C42 C43 1.345(11) . ?
C43 H43 0.9300 . ?
C43 C44 1.421(10) . ?
C44 H44 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.396(11) . ?
C47 H47 0.9300 . ?
C47 C48 1.348(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.376(13) . ?
C49 H49 0.9300 . ?
C38 H38 0.9300 . ?
C38 C37 1.394(10) . ?
C37 H37 0.9300 . ?
C37 C36 1.368(10) . ?
C36 H36 0.9300 . ?
C36 C35 1.363(11) . ?
C35 H35 0.9300 . ?
C35 C34 1.410(10) . ?
C34 H34 0.9300 . ?
C4 H4a 0.9300 . ?
C4 C5 1.459(9) . ?
C5 C14 1.357(9) . ?
C5 C6 1.470(9) . ?
C14 H14 0.9300 . ?
C14 C13 1.411(9) . ?
C13 C7 1.428(9) . ?
C13 C12 1.367(9) . ?
C7 C8 1.400(9) . ?
C8 C9 1.513(10) . ?
C8 C10 1.359(10) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.399(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(10) . ?
C12 H12 0.9300 . ?
C3 H3a 0.9600 . ?
C3 H3b 0.9600 . ?
C3 H3c 0.9600 . ?
C22 H22 0.9300 . ?
C22 C23 1.380(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.348(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(10) . ?
C26 H26 0.9300 . ?
C15 C16 1.398(10) . ?
C15 C20 1.390(10) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.403(12) . ?
C20 H20 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.354(10) . ?
C31 H31 0.9300 . ?
C31 C30 1.345(12) . ?
C30 H30 0.9300 . ?
C30 C29 1.376(13) . ?
C29 H29 0.9300 . ?
C29 C28 1.386(12) . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ru1 Cl1 169.34(6) . . ?
P1 Ru1 Cl1 87.17(6) . . ?
P1 Ru1 S1 90.79(6) . . ?
P2 Ru1 Cl1 93.05(6) . . ?
P2 Ru1 S1 89.42(6) . . ?
P2 Ru1 P1 177.55(6) . . ?
N1 Ru1 Cl1 89.40(15) . . ?
N1 Ru1 S1 80.19(15) . . ?
N1 Ru1 P1 91.77(15) . . ?
N1 Ru1 P2 90.67(15) . . ?
C1 Ru1 Cl1 96.0(2) . . ?
C1 Ru1 S1 94.4(2) . . ?
C1 Ru1 P1 88.9(2) . . ?
C1 Ru1 P2 88.6(2) . . ?
C1 Ru1 N1 174.5(2) . . ?
C2 S1 Ru1 97.8(2) . . ?
C45 P1 Ru1 115.9(2) . . ?
C33 P1 Ru1 113.1(2) . . ?
C33 P1 C45 105.8(3) . . ?
C39 P1 Ru1 118.6(2) . . ?
C39 P1 C45 101.8(3) . . ?
C39 P1 C33 99.7(3) . . ?
C21 P2 Ru1 116.6(2) . . ?
C27 P2 Ru1 114.6(2) . . ?
C27 P2 C21 100.0(3) . . ?
C15 P2 Ru1 116.3(2) . . ?
C15 P2 C21 103.1(3) . . ?
C15 P2 C27 104.1(3) . . ?
C50 C45 P1 119.8(6) . . ?
C46 C45 P1 121.5(6) . . ?
C46 C45 C50 118.7(7) . . ?
H50 C50 C45 119.8(4) . . ?
C49 C50 C45 120.5(8) . . ?
C49 C50 H50 119.8(6) . . ?
C38 C33 P1 117.7(5) . . ?
C34 C33 P1 123.7(5) . . ?
C34 C33 C38 118.6(6) . . ?
N2 N1 Ru1 122.6(4) . . ?
C4 N1 Ru1 123.0(4) . . ?
C4 N1 N2 114.4(5) . . ?
C6 N4 C7 125.8(6) . . ?
H4 N4 C7 117.1(4) . . ?
H4 N4 C6 117.1(4) . . ?
C2 N2 N1 112.3(5) . . ?
C2 N3 H3 118.2(4) . . ?
C3 N3 H3 118.2(4) . . ?
C3 N3 C2 123.6(6) . . ?
C22 C21 P2 121.2(5) . . ?
C26 C21 P2 121.6(5) . . ?
C26 C21 C22 117.1(6) . . ?
C32 C27 P2 117.7(5) . . ?
C28 C27 P2 124.6(6) . . ?
C28 C27 C32 117.6(7) . . ?
C40 C39 P1 119.3(5) . . ?
C44 C39 P1 122.2(6) . . ?
C44 C39 C40 118.4(7) . . ?
H40 C40 C39 119.6(4) . . ?
C41 C40 C39 120.8(7) . . ?
C41 C40 H40 119.6(5) . . ?
H41 C41 C40 119.9(5) . . ?
C42 C41 C40 120.3(8) . . ?
C42 C41 H41 119.9(5) . . ?
H42 C42 C41 119.6(5) . . ?
C43 C42 C41 120.9(7) . . ?
C43 C42 H42 119.6(5) . . ?
H43 C43 C42 120.2(5) . . ?
C44 C43 C42 119.7(7) . . ?
C44 C43 H43 120.2(5) . . ?
C43 C44 C39 119.9(7) . . ?
H44 C44 C39 120.1(4) . . ?
H44 C44 C43 120.1(5) . . ?
H46 C46 C45 119.8(4) . . ?
C47 C46 C45 120.4(8) . . ?
C47 C46 H46 119.8(6) . . ?
H47 C47 C46 120.2(6) . . ?
C48 C47 C46 119.6(10) . . ?
C48 C47 H47 120.2(6) . . ?
H48 C48 C47 119.6(6) . . ?
C49 C48 C47 120.9(9) . . ?
C49 C48 H48 119.6(6) . . ?
C48 C49 C50 119.6(9) . . ?
H49 C49 C50 120.2(6) . . ?
H49 C49 C48 120.2(6) . . ?
H38 C38 C33 119.6(4) . . ?
C37 C38 C33 120.8(7) . . ?
C37 C38 H38 119.6(5) . . ?
H37 C37 C38 119.8(5) . . ?
C36 C37 C38 120.4(7) . . ?
C36 C37 H37 119.8(5) . . ?
H36 C36 C37 120.2(5) . . ?
C35 C36 C37 119.7(7) . . ?
C35 C36 H36 120.2(5) . . ?
H35 C35 C36 119.6(5) . . ?
C34 C35 C36 120.7(7) . . ?
C34 C35 H35 119.6(5) . . ?
C35 C34 C33 119.8(7) . . ?
H34 C34 C33 120.1(4) . . ?
H34 C34 C35 120.1(5) . . ?
H4a C4 N1 114.9(4) . . ?
C5 C4 N1 130.1(6) . . ?
C5 C4 H4a 114.9(4) . . ?
C14 C5 C4 127.9(6) . . ?
C6 C5 C4 113.9(6) . . ?
C6 C5 C14 117.9(6) . . ?
H14 C14 C5 118.1(4) . . ?
C13 C14 C5 123.8(7) . . ?
C13 C14 H14 118.1(4) . . ?
C7 C13 C14 118.0(6) . . ?
C12 C13 C14 123.5(7) . . ?
C12 C13 C7 118.5(6) . . ?
C13 C7 N4 117.2(6) . . ?
C8 C7 N4 122.0(6) . . ?
C8 C7 C13 120.7(6) . . ?
N4 C6 O2 120.3(6) . . ?
C5 C6 O2 122.5(6) . . ?
C5 C6 N4 117.2(6) . . ?
C9 C8 C7 122.4(6) . . ?
C10 C8 C7 117.4(7) . . ?
C10 C8 C9 120.2(7) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10 C10 C8 118.6(5) . . ?
C11 C10 C8 122.7(7) . . ?
C11 C10 H10 118.6(4) . . ?
H11 C11 C10 120.5(4) . . ?
C12 C11 C10 119.0(7) . . ?
C12 C11 H11 120.5(5) . . ?
C11 C12 C13 121.5(8) . . ?
H12 C12 C13 119.2(4) . . ?
H12 C12 C11 119.2(5) . . ?
N2 C2 S1 126.9(5) . . ?
N3 C2 S1 117.7(5) . . ?
N3 C2 N2 115.4(6) . . ?
H3a C3 N3 109.5 . . ?
H3b C3 N3 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 N3 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
O1 C1 Ru1 177.0(6) . . ?
H22 C22 C21 119.7(4) . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22 119.7(5) . . ?
H23 C23 C22 120.4(5) . . ?
C24 C23 C22 119.2(8) . . ?
C24 C23 H23 120.4(5) . . ?
H24 C24 C23 119.2(5) . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 H24 119.2(5) . . ?
H25 C25 C24 120.4(5) . . ?
C26 C25 C24 119.1(8) . . ?
C26 C25 H25 120.4(5) . . ?
C25 C26 C21 122.4(7) . . ?
H26 C26 C21 118.8(4) . . ?
H26 C26 C25 118.8(5) . . ?
C16 C15 P2 119.9(6) . . ?
C20 C15 P2 121.0(6) . . ?
C20 C15 C16 119.0(7) . . ?
H16 C16 C15 119.6(5) . . ?
C17 C16 C15 120.8(10) . . ?
C17 C16 H16 119.6(8) . . ?
H17 C17 C16 120.2(8) . . ?
C18 C17 C16 119.6(12) . . ?
C18 C17 H17 120.2(7) . . ?
H18 C18 C17 119.4(7) . . ?
C19 C18 C17 121.1(11) . . ?
C19 C18 H18 119.4(8) . . ?
H19 C19 C18 120.1(8) . . ?
C20 C19 C18 119.7(11) . . ?
C20 C19 H19 120.1(7) . . ?
C19 C20 C15 119.6(9) . . ?
H20 C20 C15 120.2(5) . . ?
H20 C20 C19 120.2(7) . . ?
H32 C32 C27 119.6(4) . . ?
C31 C32 C27 120.7(8) . . ?
C31 C32 H32 119.6(5) . . ?
H31 C31 C32 119.2(5) . . ?
C30 C31 C32 121.7(9) . . ?
C30 C31 H31 119.2(6) . . ?
H30 C30 C31 120.5(6) . . ?
C29 C30 C31 119.0(9) . . ?
C29 C30 H30 120.5(6) . . ?
H29 C29 C30 120.0(6) . . ?
C28 C29 C30 120.0(9) . . ?
C28 C29 H29 120.0(6) . . ?
C29 C28 C27 121.0(8) . . ?
H28 C28 C27 119.5(5) . . ?
H28 C28 C29 119.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 N2 C2 -4.9(5) . . . . ?
Ru1 N1 C4 C5 176.8(5) . . . . ?
S1 C2 N2 N1 2.0(7) . . . . ?
S1 C2 N3 C3 -175.9(6) . . . . ?
P1 C45 C50 C49 176.8(6) . . . . ?
P1 C45 C46 C47 -177.7(7) . . . . ?
P1 C33 C38 C37 -177.1(6) . . . . ?
P1 C33 C34 C35 176.3(6) . . . . ?
P1 C39 C40 C41 -174.3(6) . . . . ?
P1 C39 C44 C43 175.8(6) . . . . ?
P2 C21 C22 C23 -178.9(6) . . . . ?
P2 C21 C26 C25 178.5(6) . . . . ?
P2 C27 C32 C31 -176.9(6) . . . . ?
P2 C27 C28 C29 179.1(8) . . . . ?
P2 C15 C16 C17 -179.9(8) . . . . ?
P2 C15 C20 C19 -178.9(7) . . . . ?
O2 C6 N4 C7 -178.5(7) . . . . ?
O2 C6 C5 C4 5.2(9) . . . . ?
O2 C6 C5 C14 180.0(8) . . . . ?
C45 C50 C49 C48 1.0(9) . . . . ?
C45 C46 C47 C48 0.8(10) . . . . ?
C50 C49 C48 C47 4.1(10) . . . . ?
C33 C38 C37 C36 -0.0(9) . . . . ?
C33 C34 C35 C36 1.3(9) . . . . ?
N1 N2 C2 N3 -178.3(6) . . . . ?
N1 C4 C5 C14 26.8(10) . . . . ?
N1 C4 C5 C6 -159.0(8) . . . . ?
N4 C7 C13 C14 2.4(8) . . . . ?
N4 C7 C13 C12 -178.7(7) . . . . ?
N4 C7 C8 C9 1.3(9) . . . . ?
N4 C7 C8 C10 -179.5(8) . . . . ?
N4 C6 C5 C4 -175.4(7) . . . . ?
N4 C6 C5 C14 -0.5(9) . . . . ?
N2 C2 N3 C3 4.2(9) . . . . ?
C21 C22 C23 C24 2.5(9) . . . . ?
C21 C26 C25 C24 -1.6(9) . . . . ?
C27 C32 C31 C30 -2.2(9) . . . . ?
C27 C28 C29 C30 -2.8(10) . . . . ?
C39 C40 C41 C42 -0.9(9) . . . . ?
C39 C44 C43 C42 -2.4(9) . . . . ?
C40 C41 C42 C43 -1.8(10) . . . . ?
C41 C42 C43 C44 3.4(10) . . . . ?
C46 C47 C48 C49 -5.0(12) . . . . ?
C38 C37 C36 C35 -0.4(10) . . . . ?
C37 C36 C35 C34 -0.3(10) . . . . ?
C4 C5 C14 C13 174.2(8) . . . . ?
C5 C14 C13 C7 -1.1(9) . . . . ?
C5 C14 C13 C12 180.0(8) . . . . ?
C14 C13 C7 C8 180.0(7) . . . . ?
C14 C13 C12 C11 178.4(8) . . . . ?
C13 C7 C8 C9 -176.1(7) . . . . ?
C13 C7 C8 C10 3.0(8) . . . . ?
C13 C12 C11 C10 -0.0(10) . . . . ?
C7 C8 C10 C11 -3.6(9) . . . . ?
C8 C10 C11 C12 2.1(10) . . . . ?
C22 C23 C24 C25 -3.1(9) . . . . ?
C23 C24 C25 C26 2.6(9) . . . . ?
C15 C16 C17 C18 -2.0(11) . . . . ?
C15 C20 C19 C18 -0.4(11) . . . . ?
C16 C17 C18 C19 3.3(14) . . . . ?
C17 C18 C19 C20 -2.2(16) . . . . ?
C32 C31 C30 C29 1.2(11) . . . . ?
C31 C30 C29 C28 1.3(11) . . . . ?

_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 0.417 0.173 0.261 193.8 46.7 ?
2 0.583 0.827 0.739 193.8 46.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

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

data_mo_gp_ruh8mpt_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2388722'
loop_
_audit_author_name
_audit_author_address
'Ganeasan P.'
;Department of Chemistry, Indian Institute of Technology, Hyderabad 
India
;
_audit_update_record             
;
2025-11-25 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_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         'C55 H48.471 Cl N4 O2 P2 Ru S'
_chemical_formula_sum            'C55 H48.47 Cl N4 O2 P2 Ru S'
_chemical_formula_weight         1027.97
_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'
S S 0.1246 0.1234 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.1817(9)
_cell_length_b                   19.1965(13)
_cell_length_c                   19.3673(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5272.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1609 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.7331.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic orangish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2118
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1421
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            167852
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.122
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7787
_reflns_number_total             11631
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 2770 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         11631
_refine_ls_number_restraints     477
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.017
_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)+(0.1205P)²+2.3149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1773
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-C25 \\sim P1-C7A
 with sigma of 0.02
 P1-C31 \\sim P1-C1A
 with sigma of 0.02
 P1-C19 \\sim P1-C13A
 with sigma of 0.02
 C25-C30 \\sim C7A-C8A
 with sigma of 0.02
 C25-C26 \\sim C7A-C12A
 with sigma of 0.02
 C31-C36 \\sim C1A-C2A
 with sigma of 0.02
 C31-C32 \\sim C1A-C6A
 with sigma of 0.02
 C19-C24 \\sim C13A-C18A
 with sigma of 0.02
 C19-C20 \\sim C13A-C14A
 with sigma of 0.02
 C30-C29 \\sim C8A-C9A
 with sigma of 0.02
 C24-C23 \\sim C18A-C17A
 with sigma of 0.02
 C26-C27 \\sim C12A-C11A
 with sigma of 0.02
 C36-C35 \\sim C2A-C3A
 with sigma of 0.02
 C28-C29 \\sim C10A-C9A
 with sigma of 0.02
 C28-C27 \\sim C10A-C11A
 with sigma of 0.02
 C20-C21 \\sim C14A-C15A
 with sigma of 0.02
 C23-C22 \\sim C17A-C16A
 with sigma of 0.02
 C22-C21 \\sim C16A-C15A
 with sigma of 0.02
 C32-C33 \\sim C6A-C5A
 with sigma of 0.02
 C34-C35 \\sim C4A-C3A
 with sigma of 0.02
 C34-C33 \\sim C4A-C5A
 with sigma of 0.02
 P1-C30 \\sim P1-C8A
 with sigma of 0.04
 P1-C24 \\sim P1-C18A
 with sigma of 0.04
 P1-C26 \\sim P1-C12A
 with sigma of 0.04
 P1-C36 \\sim P1-C2A
 with sigma of 0.04
 P1-C20 \\sim P1-C14A
 with sigma of 0.04
 P1-C32 \\sim P1-C6A
 with sigma of 0.04
 C25-C29 \\sim C7A-C9A
 with sigma of 0.04
 C25-C27 \\sim C7A-C11A
 with sigma of 0.04
 C31-C35 \\sim C1A-C3A
 with sigma of 0.04
 C31-C33 \\sim C1A-C5A
 with sigma of 0.04
 C19-C23 \\sim C13A-C17A
 with sigma of 0.04
 C19-C21 \\sim C13A-C15A
 with sigma of 0.04
 C30-C26 \\sim C8A-C12A
 with sigma of 0.04
 C30-C28 \\sim C8A-C10A
 with sigma of 0.04
 C24-C20 \\sim C18A-C14A
 with sigma of 0.04
 C24-C22 \\sim C18A-C16A
 with sigma of 0.04
 C26-C28 \\sim C12A-C10A
 with sigma of 0.04
 C36-C32 \\sim C2A-C6A
 with sigma of 0.04
 C36-C34 \\sim C2A-C4A
 with sigma of 0.04
 C20-C22 \\sim C14A-C16A
 with sigma of 0.04
 C23-C21 \\sim C17A-C15A
 with sigma of 0.04
 C29-C27 \\sim C9A-C11A
 with sigma of 0.04
 C32-C34 \\sim C6A-C4A
 with sigma of 0.04
 C35-C33 \\sim C3A-C5A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim
C35 \\sim C36: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C25) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C20)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C7A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C3A)
\\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C4A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C12A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C2A) \\sim Ueq, Uanis(C6A) \\sim Ueq,
Uanis(C10A) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C17A) \\sim Ueq, Uanis(C14A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C38) = Uanis(C37) = Uanis(C42) = Uanis(C41) = Uanis(C40) = Uanis(C39)
Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(C48) = Uanis(C43)
Uanis(N2) = Uanis(Ru1)
4. Others
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=Sof(C5A)=
 Sof(H5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=
 Sof(C13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=Sof(H16A)=
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=Sof(H18B)=1-FVAR(1)
 Sof(C19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=Sof(C22)=Sof(H22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C6A(H6AA,H6AB), C8A(H8AA,H8AB), C18A(H18A,H18B), C20(H20A,H20B), C24(H24A,
 H24B), C30(H30A,H30B), C32(H32A,H32B)
5.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C9A(H9A),
 C10(H10), C10A(H10A), C11(H11), C11A(H11A), C12A(H12A), C14(H14), C14A(H14A),
 C15(H15), C15A(H15A), C16(H16), C16A(H16A), C17(H17), C17A(H17A), C18(H18),
 C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33),
  C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54), N1(H1), N4(H4B)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1735(12) 0.5407(8) 0.8807(11) 0.141(7) Uani 1 1 d . . . . .
H1A H 0.188621 0.571364 0.918255 0.211 Uiso 1 1 calc R U . . .
H1B H 0.106538 0.540469 0.873516 0.211 Uiso 1 1 calc R U . . .
H1C H 0.204422 0.556626 0.839485 0.211 Uiso 1 1 calc R U . . .
C1A C 0.8106(17) 0.1896(12) 0.8010(18) 0.096(3) Uani 0.529(16) 1 d D U P A 2
C2 C 0.2061(8) 0.4688(6) 0.8974(6) 0.075(3) Uani 1 1 d . . . . .
C2A C 0.8970(18) 0.1676(13) 0.7865(14) 0.096(3) Uani 0.529(16) 1 d D U P A 2
H2A H 0.939207 0.197108 0.764253 0.115 Uiso 0.529(16) 1 calc R U P A 2
C3 C 0.1657(9) 0.4306(7) 0.9475(6) 0.081(3) Uani 1 1 d . . . . .
H3 H 0.120336 0.452169 0.974794 0.097 Uiso 1 1 calc R U . . .
C3A C 0.925(2) 0.0991(14) 0.8049(13) 0.096(3) Uani 0.529(16) 1 d D U P A 2
H3A H 0.982148 0.081614 0.788305 0.116 Uiso 0.529(16) 1 calc R U P A 2
C4 C 0.1864(10) 0.3618(10) 0.9613(8) 0.114(5) Uani 1 1 d . . . . .
H4 H 0.152105 0.337010 0.994089 0.137 Uiso 1 1 calc R U . . .
C4A C 0.877(2) 0.0631(13) 0.8419(13) 0.096(3) Uani 0.529(16) 1 d D U P A 2
H4A H 0.900216 0.020030 0.855372 0.116 Uiso 0.529(16) 1 calc R U P A 2
C5 C 0.2571(10) 0.3314(7) 0.9266(7) 0.098(4) Uani 1 1 d . . . . .
H5 H 0.272529 0.285248 0.935822 0.118 Uiso 1 1 calc R U . . .
C5A C 0.791(2) 0.0814(13) 0.8647(13) 0.096(3) Uani 0.529(16) 1 d D U P A 2
H5A H 0.755578 0.051991 0.893037 0.116 Uiso 0.529(16) 1 calc R U P A 2
C6 C 0.3085(7) 0.3687(5) 0.8761(5) 0.058(2) Uani 1 1 d . . . . .
C6A C 0.755(2) 0.1470(12) 0.8440(13) 0.096(3) Uani 0.529(16) 1 d D U P A 2
H6AA H 0.695722 0.139119 0.820703 0.115 Uiso 0.529(16) 1 calc R U P A 2
H6AB H 0.741504 0.173356 0.885571 0.115 Uiso 0.529(16) 1 calc R U P A 2
C7 C 0.2804(7) 0.4352(5) 0.8635(5) 0.061(2) Uani 1 1 d . . . . .
C7A C 0.871(3) 0.322(3) 0.7590(17) 0.150(5) Uani 0.529(16) 1 d D U P A 2
C8 C 0.4032(10) 0.4444(5) 0.7736(6) 0.082(4) Uani 1 1 d . . . . .
C8A C 0.922(2) 0.321(2) 0.6993(17) 0.150(5) Uani 0.529(16) 1 d D U P A 2
H8AA H 0.880365 0.326220 0.659975 0.181 Uiso 0.529(16) 1 calc R U P A 2
H8AB H 0.954748 0.276952 0.694998 0.181 Uiso 0.529(16) 1 calc R U P A 2
C9 C 0.4287(7) 0.3729(4) 0.7841(5) 0.057(2) Uani 1 1 d . . . . .
C9A C 0.992(2) 0.379(2) 0.6995(18) 0.151(5) Uani 0.529(16) 1 d D U P A 2
H9A H 1.004797 0.404024 0.659629 0.181 Uiso 0.529(16) 1 calc R U P A 2
C10 C 0.3809(7) 0.3372(5) 0.8354(6) 0.068(3) Uani 1 1 d . . . . .
H10 H 0.396534 0.290907 0.843674 0.082 Uiso 1 1 calc R U . . .
C10A C 1.034(3) 0.393(2) 0.7578(19) 0.151(5) Uani 0.529(16) 1 d D U P A 2
H10A H 1.092151 0.415587 0.757349 0.181 Uiso 0.529(16) 1 calc R U P A 2
C11 C 0.5048(8) 0.3468(5) 0.7428(5) 0.061(2) Uani 1 1 d . . . . .
H11 H 0.533215 0.380651 0.715470 0.073 Uiso 1 1 calc R U . . .
C11A C 0.995(3) 0.374(2) 0.8191(18) 0.151(5) Uani 0.529(16) 1 d D U P A 2
H11A H 1.032300 0.374338 0.858764 0.181 Uiso 0.529(16) 1 calc R U P A 2
C12 C 0.5383(13) 0.1708(6) 0.7629(10) 0.142(8) Uani 1 1 d . . . . .
C12A C 0.898(3) 0.352(2) 0.8241(18) 0.151(5) Uani 0.529(16) 1 d D U P A 2
H12A H 0.859707 0.357255 0.862646 0.181 Uiso 0.529(16) 1 calc R U P A 2
C13 C 0.4757(10) 0.1159(6) 0.8784(8) 0.090(4) Uani 1 1 d . . . . .
C13A C 0.704(3) 0.3178(15) 0.8407(13) 0.112(4) Uani 0.529(16) 1 d D U P A 2
C14 C 0.4522(15) 0.0505(9) 0.9003(8) 0.143(8) Uani 1 1 d . . . . .
H14 H 0.474011 0.011416 0.876856 0.172 Uiso 1 1 calc R U . . .
C14A C 0.674(2) 0.2842(15) 0.8995(13) 0.112(4) Uani 0.529(16) 1 d D U P A 2
H14A H 0.680597 0.235973 0.900548 0.135 Uiso 0.529(16) 1 calc R U P A 2
C15 C 0.3926(14) 0.0429(12) 0.9608(11) 0.162(9) Uani 1 1 d . . . . .
H15 H 0.359995 0.001924 0.970327 0.195 Uiso 1 1 calc R U . . .
C15A C 0.634(2) 0.3151(16) 0.9568(14) 0.113(4) Uani 0.529(16) 1 d D U P A 2
H15A H 0.630537 0.292693 0.999250 0.135 Uiso 0.529(16) 1 calc R U P A 2
C16 C 0.3871(17) 0.1049(14) 1.0064(10) 0.159(8) Uani 1 1 d . . . . .
H16 H 0.361091 0.102198 1.050386 0.191 Uiso 1 1 calc R U . . .
C16A C 0.603(2) 0.3775(16) 0.9473(14) 0.113(4) Uani 0.529(16) 1 d D U P A 2
H16A H 0.563467 0.396174 0.980608 0.135 Uiso 0.529(16) 1 calc R U P A 2
C17 C 0.4218(15) 0.1660(9) 0.9812(7) 0.125(6) Uani 1 1 d . . . . .
H17 H 0.412186 0.206611 1.006437 0.150 Uiso 1 1 calc R U . . .
C17A C 0.625(2) 0.4180(16) 0.8917(14) 0.112(4) Uani 0.529(16) 1 d D U P A 2
H17A H 0.612023 0.465460 0.891890 0.135 Uiso 0.529(16) 1 calc R U P A 2
C18 C 0.4669(11) 0.1698(7) 0.9244(9) 0.103(4) Uani 1 1 d . . . . .
H18 H 0.495768 0.211911 0.913446 0.124 Uiso 1 1 calc R U . . .
C18A C 0.668(2) 0.3856(14) 0.8326(13) 0.112(4) Uani 0.529(16) 1 d D U P A 2
H18A H 0.621393 0.384235 0.795928 0.135 Uiso 0.529(16) 1 calc R U P A 2
H18B H 0.718800 0.415490 0.817154 0.135 Uiso 0.529(16) 1 calc R U P A 2
C19 C 0.720(4) 0.3228(15) 0.8417(14) 0.110(4) Uani 0.471(16) 1 d D U P A 1
C20 C 0.718(3) 0.2962(16) 0.9085(13) 0.110(4) Uani 0.471(16) 1 d D U P A 1
H20A H 0.674988 0.256702 0.908813 0.133 Uiso 0.471(16) 1 calc R U P A 1
H20B H 0.780026 0.278695 0.919229 0.133 Uiso 0.471(16) 1 calc R U P A 1
C21 C 0.691(3) 0.3410(17) 0.9614(15) 0.111(4) Uani 0.471(16) 1 d D U P A 1
H21 H 0.702615 0.330865 1.007488 0.133 Uiso 0.471(16) 1 calc R U P A 1
C22 C 0.647(3) 0.3987(17) 0.9423(15) 0.111(4) Uani 0.471(16) 1 d D U P A 1
H22 H 0.600888 0.416572 0.971414 0.133 Uiso 0.471(16) 1 calc R U P A 1
C23 C 0.666(2) 0.4341(15) 0.8816(15) 0.111(4) Uani 0.471(16) 1 d D U P A 1
H23 H 0.653677 0.481480 0.876848 0.133 Uiso 0.471(16) 1 calc R U P A 1
C24 C 0.705(3) 0.3941(14) 0.8269(15) 0.111(4) Uani 0.471(16) 1 d D U P A 1
H24A H 0.663309 0.397495 0.787322 0.133 Uiso 0.471(16) 1 calc R U P A 1
H24B H 0.764844 0.414606 0.813894 0.133 Uiso 0.471(16) 1 calc R U P A 1
C25 C 0.8774(17) 0.3163(19) 0.7553(10) 0.068(3) Uani 0.471(16) 1 d D U P A 1
C26 C 0.9363(15) 0.3211(12) 0.8155(11) 0.068(3) Uani 0.471(16) 1 d D U P A 1
H26 H 0.914572 0.309816 0.859387 0.082 Uiso 0.471(16) 1 calc R U P A 1
C27 C 1.0312(16) 0.3446(12) 0.8031(11) 0.069(3) Uani 0.471(16) 1 d D U P A 1
H27 H 1.074338 0.340911 0.839097 0.082 Uiso 0.471(16) 1 calc R U P A 1
C28 C 1.0622(15) 0.3718(12) 0.7424(11) 0.069(3) Uani 0.471(16) 1 d D U P A 1
H28 H 1.114290 0.401011 0.738973 0.082 Uiso 0.471(16) 1 calc R U P A 1
C29 C 1.0117(14) 0.3530(13) 0.6894(11) 0.068(3) Uani 0.471(16) 1 d D U P A 1
H29 H 1.041728 0.346541 0.647223 0.082 Uiso 0.471(16) 1 calc R U P A 1
C30 C 0.9093(14) 0.3416(13) 0.6933(10) 0.068(3) Uani 0.471(16) 1 d D U P A 1
H30A H 0.877695 0.385429 0.683982 0.082 Uiso 0.471(16) 1 calc R U P A 1
H30B H 0.891379 0.309195 0.657201 0.082 Uiso 0.471(16) 1 calc R U P A 1
C31 C 0.789(2) 0.1821(13) 0.798(2) 0.100(4) Uani 0.471(16) 1 d D U P A 1
C32 C 0.712(2) 0.1385(13) 0.8218(18) 0.101(4) Uani 0.471(16) 1 d D U P A 1
H32A H 0.680030 0.162627 0.858956 0.121 Uiso 0.471(16) 1 calc R U P A 1
H32B H 0.667593 0.132954 0.784308 0.121 Uiso 0.471(16) 1 calc R U P A 1
C33 C 0.738(2) 0.0712(14) 0.8458(15) 0.101(4) Uani 0.471(16) 1 d D U P A 1
H33 H 0.695835 0.043271 0.869669 0.121 Uiso 0.471(16) 1 calc R U P A 1
C34 C 0.828(2) 0.0491(15) 0.8325(15) 0.101(4) Uani 0.471(16) 1 d D U P A 1
H34 H 0.848620 0.008887 0.854428 0.121 Uiso 0.471(16) 1 calc R U P A 1
C35 C 0.883(2) 0.0791(15) 0.7931(15) 0.101(4) Uani 0.471(16) 1 d D U P A 1
H35 H 0.938592 0.057416 0.779182 0.121 Uiso 0.471(16) 1 calc R U P A 1
C36 C 0.860(2) 0.1476(14) 0.7692(15) 0.100(4) Uani 0.471(16) 1 d D U P A 1
H36 H 0.895325 0.167921 0.733911 0.120 Uiso 0.471(16) 1 calc R U P A 1
C37 C 0.5992(10) 0.3087(9) 0.4893(7) 0.1062(19) Uani 1 1 d . . . . .
C38 C 0.6816(10) 0.3468(10) 0.4861(8) 0.1062(19) Uani 1 1 d . . . . .
H38 H 0.722775 0.348013 0.523489 0.127 Uiso 1 1 calc R U . . .
C39 C 0.7014(11) 0.3823(9) 0.4275(7) 0.1062(19) Uani 1 1 d . . . . .
H39 H 0.754460 0.410764 0.427837 0.127 Uiso 1 1 calc R U . . .
C40 C 0.6529(11) 0.3798(9) 0.3715(7) 0.1062(19) Uani 1 1 d . . . . .
H40 H 0.670408 0.404404 0.332120 0.127 Uiso 1 1 calc R U . . .
C41 C 0.5768(10) 0.3402(9) 0.3733(8) 0.1062(19) Uani 1 1 d . . . . .
H41 H 0.540344 0.336574 0.333496 0.127 Uiso 1 1 calc R U . . .
C42 C 0.5490(11) 0.3044(9) 0.4307(7) 0.1062(19) Uani 1 1 d . . . . .
H42 H 0.495028 0.276928 0.429142 0.127 Uiso 1 1 calc R U . . .
C43 C 0.4463(9) 0.2991(8) 0.5850(9) 0.1048(19) Uani 1 1 d . . . . .
C44 C 0.3799(8) 0.2628(9) 0.6231(8) 0.1048(19) Uani 1 1 d . . . . .
H44 H 0.391444 0.216836 0.635772 0.126 Uiso 1 1 calc R U . . .
C45 C 0.2958(9) 0.2949(8) 0.6425(8) 0.1048(19) Uani 1 1 d . . . . .
H45 H 0.252338 0.272836 0.671046 0.126 Uiso 1 1 calc R U . . .
C46 C 0.2800(10) 0.3632(8) 0.6162(8) 0.1048(19) Uani 1 1 d . . . . .
H46 H 0.221645 0.384024 0.623621 0.126 Uiso 1 1 calc R U . . .
C47 C 0.3442(9) 0.3978(8) 0.5822(8) 0.1048(19) Uani 1 1 d . . . . .
H47 H 0.333110 0.443803 0.569548 0.126 Uiso 1 1 calc R U . . .
C48 C 0.4261(9) 0.3673(8) 0.5653(8) 0.1048(19) Uani 1 1 d . . . . .
H48 H 0.470433 0.392239 0.539963 0.126 Uiso 1 1 calc R U . . .
C49 C 0.5356(7) 0.1756(6) 0.5324(6) 0.071(3) Uani 1 1 d . . . . .
C50 C 0.6082(8) 0.1277(6) 0.5253(7) 0.079(3) Uani 1 1 d . . . . .
H50 H 0.668558 0.140740 0.538770 0.094 Uiso 1 1 calc R U . . .
C51 C 0.5950(11) 0.0620(7) 0.4993(7) 0.098(4) Uani 1 1 d . . . . .
H51 H 0.643937 0.029787 0.497523 0.117 Uiso 1 1 calc R U . . .
C52 C 0.5012(11) 0.0450(8) 0.4747(10) 0.120(6) Uani 1 1 d . . . . .
H52 H 0.490072 0.002078 0.454078 0.144 Uiso 1 1 calc R U . . .
C53 C 0.4307(9) 0.0906(8) 0.4815(8) 0.106(5) Uani 1 1 d . . . . .
H53 H 0.370277 0.078151 0.467439 0.127 Uiso 1 1 calc R U . . .
C54 C 0.4464(9) 0.1557(7) 0.5090(8) 0.102(5) Uani 1 1 d . . . . .
H54 H 0.396596 0.187052 0.511998 0.122 Uiso 1 1 calc R U . . .
C55 C 0.7585(6) 0.2345(5) 0.6146(5) 0.056(2) Uani 1 1 d . . . . .
Cl1 Cl 0.68840(19) 0.38724(13) 0.64882(15) 0.0740(7) Uani 1 1 d . . . . .
N1 N 0.5192(12) 0.1169(5) 0.8089(7) 0.143(6) Uani 1 1 d . . . . .
H1 H 0.535815 0.076479 0.794142 0.172 Uiso 1 1 calc R U . . .
N2 N 0.5134(5) 0.2344(4) 0.7852(4) 0.0495(2) Uani 1 1 d . . . . .
N3 N 0.5414(6) 0.2867(4) 0.7358(5) 0.068(2) Uani 1 1 d . . . . .
N4 N 0.3315(7) 0.4712(4) 0.8119(5) 0.085(3) Uani 1 1 d . . . . .
H4B H 0.315790 0.513689 0.803997 0.102 Uiso 1 1 calc R U . . .
O1 O 0.4476(8) 0.4823(4) 0.7355(5) 0.120(4) Uani 1 1 d . . . . .
O2 O 0.8184(5) 0.2137(4) 0.5802(5) 0.087(2) Uani 1 1 d . . . . .
P1 P 0.7612(2) 0.27286(16) 0.76726(13) 0.0677(7) Uani 1 1 d D . . . .
P2 P 0.55986(14) 0.26139(14) 0.56861(13) 0.0571(6) Uani 1 1 d . . . . .
Ru1 Ru 0.65856(5) 0.26384(4) 0.66807(4) 0.0495(2) Uani 1 1 d . . . . .
S1 S 0.6091(2) 0.15045(12) 0.69584(16) 0.0811(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.491(19) . ?
C1A C2A 1.33(2) . ?
C1A C6A 1.41(3) . ?
C1A P1 1.86(2) . ?
C2 C3 1.344(16) . ?
C2 C7 1.398(13) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.42(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.38(2) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.21(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.341(18) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.34(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.414(16) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.41(3) . ?
C6 C7 1.361(13) . ?
C6 C10 1.428(14) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7 N4 1.415(13) . ?
C7A C8A 1.37(3) . ?
C7A C12A 1.44(3) . ?
C7A P1 1.82(2) . ?
C8 C9 1.433(13) . ?
C8 N4 1.359(13) . ?
C8 O1 1.212(13) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C9A 1.48(3) . ?
C9 C10 1.385(14) . ?
C9 C11 1.435(14) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.31(3) . ?
C10 H10 0.9300 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.36(3) . ?
C11 H11 0.9300 . ?
C11 N3 1.272(12) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.44(3) . ?
C12 N1 1.392(18) . ?
C12 N2 1.342(13) . ?
C12 S1 1.687(13) . ?
C12A H12A 0.9300 . ?
C13 C14 1.37(2) . ?
C13 C18 1.372(19) . ?
C13 N1 1.480(18) . ?
C13A C14A 1.38(3) . ?
C13A C18A 1.41(3) . ?
C13A P1 1.85(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.45(2) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.38(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.48(3) . ?
C15A H15A 0.9300 . ?
C15A C16A 1.29(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.36(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.36(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.27(2) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.44(3) . ?
C18 H18 0.9300 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C19 C20 1.39(3) . ?
C19 C24 1.41(3) . ?
C19 P1 1.83(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.39(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.32(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.38(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.42(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.44(3) . ?
C25 C30 1.37(2) . ?
C25 P1 1.863(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.44(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.36(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.30(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.47(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.45(3) . ?
C31 C36 1.33(3) . ?
C31 P1 1.88(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.42(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.24(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.43(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.38(2) . ?
C37 C42 1.344(19) . ?
C37 P2 1.869(14) . ?
C38 H38 0.9300 . ?
C38 C39 1.353(19) . ?
C39 H39 0.9300 . ?
C39 C40 1.286(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.32(2) . ?
C41 H41 0.9300 . ?
C41 C42 1.365(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.38(2) . ?
C43 C48 1.39(2) . ?
C43 P2 1.794(13) . ?
C44 H44 0.9300 . ?
C44 C45 1.394(17) . ?
C45 H45 0.9300 . ?
C45 C46 1.43(2) . ?
C46 H46 0.9300 . ?
C46 C47 1.31(2) . ?
C47 H47 0.9300 . ?
C47 C48 1.341(17) . ?
C48 H48 0.9300 . ?
C49 C50 1.388(15) . ?
C49 C54 1.397(16) . ?
C49 P2 1.822(11) . ?
C50 H50 0.9300 . ?
C50 C51 1.371(17) . ?
C51 H51 0.9300 . ?
C51 C52 1.450(19) . ?
C52 H52 0.9300 . ?
C52 C53 1.33(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.377(18) . ?
C54 H54 0.9300 . ?
C55 O2 1.151(11) . ?
C55 Ru1 1.843(9) . ?
Cl1 Ru1 2.435(3) . ?
N1 H1 0.8600 . ?
N2 N3 1.441(11) . ?
N3 Ru1 2.162(8) . ?
N4 H4B 0.8600 . ?
P1 Ru1 2.416(3) . ?
P2 Ru1 2.382(3) . ?
Ru1 S1 2.349(2) . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C2A C1A C6A 117(2) . . ?
C2A C1A P1 123.1(18) . . ?
C6A C1A P1 119.7(17) . . ?
C3 C2 C1 122.0(11) . . ?
C3 C2 C7 114.1(10) . . ?
C7 C2 C1 123.9(12) . . ?
C1A C2A H2A 119.9 . . ?
C1A C2A C3A 120(2) . . ?
C3A C2A H2A 119.9 . . ?
C2 C3 H3 117.6 . . ?
C2 C3 C4 124.9(11) . . ?
C4 C3 H3 117.6 . . ?
C2A C3A H3A 119.5 . . ?
C4A C3A C2A 121(2) . . ?
C4A C3A H3A 119.5 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.5(14) . . ?
C5 C4 H4 120.7 . . ?
C3A C4A H4A 117.8 . . ?
C3A C4A C5A 124(3) . . ?
C5A C4A H4A 117.8 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(14) . . ?
C6 C5 H5 119.6 . . ?
C4A C5A H5A 121.3 . . ?
C4A C5A C6A 117(2) . . ?
C6A C5A H5A 121.3 . . ?
C5 C6 C10 122.6(10) . . ?
C7 C6 C5 116.6(10) . . ?
C7 C6 C10 120.6(9) . . ?
C1A C6A C5A 119(2) . . ?
C1A C6A H6AA 107.5 . . ?
C1A C6A H6AB 107.5 . . ?
C5A C6A H6AA 107.5 . . ?
C5A C6A H6AB 107.5 . . ?
H6AA C6A H6AB 107.0 . . ?
C2 C7 N4 119.6(10) . . ?
C6 C7 C2 124.7(10) . . ?
C6 C7 N4 115.7(8) . . ?
C8A C7A C12A 127(2) . . ?
C8A C7A P1 122(2) . . ?
C12A C7A P1 111(2) . . ?
N4 C8 C9 118.2(9) . . ?
O1 C8 C9 121.9(10) . . ?
O1 C8 N4 119.7(9) . . ?
C7A C8A H8AA 109.6 . . ?
C7A C8A H8AB 109.6 . . ?
C7A C8A C9A 110(3) . . ?
H8AA C8A H8AB 108.1 . . ?
C9A C8A H8AA 109.6 . . ?
C9A C8A H8AB 109.6 . . ?
C8 C9 C11 116.5(9) . . ?
C10 C9 C8 116.9(9) . . ?
C10 C9 C11 126.5(9) . . ?
C8A C9A H9A 121.3 . . ?
C10A C9A C8A 117(3) . . ?
C10A C9A H9A 121.3 . . ?
C6 C10 H10 118.7 . . ?
C9 C10 C6 122.6(9) . . ?
C9 C10 H10 118.7 . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 121(3) . . ?
C11A C10A H10A 119.6 . . ?
C9 C11 H11 113.4 . . ?
N3 C11 C9 133.1(9) . . ?
N3 C11 H11 113.4 . . ?
C10A C11A H11A 119.2 . . ?
C10A C11A C12A 122(3) . . ?
C12A C11A H11A 119.2 . . ?
N1 C12 S1 115.9(9) . . ?
N2 C12 N1 114.8(11) . . ?
N2 C12 S1 127.9(9) . . ?
C7A C12A H12A 125.8 . . ?
C11A C12A C7A 108(3) . . ?
C11A C12A H12A 125.8 . . ?
C14 C13 C18 118.0(14) . . ?
C14 C13 N1 113.4(12) . . ?
C18 C13 N1 128.2(12) . . ?
C14A C13A C18A 114(2) . . ?
C14A C13A P1 123.6(19) . . ?
C18A C13A P1 120.4(18) . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.1(17) . . ?
C15 C14 H14 120.5 . . ?
C13A C14A H14A 116.9 . . ?
C15A C14A C13A 126(2) . . ?
C15A C14A H14A 116.9 . . ?
C14 C15 H15 122.3 . . ?
C14 C15 C16 115.4(18) . . ?
C16 C15 H15 122.3 . . ?
C14A C15A H15A 122.4 . . ?
C16A C15A C14A 115(3) . . ?
C16A C15A H15A 122.4 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.3(16) . . ?
C17 C16 H16 121.3 . . ?
C15A C16A H16A 117.8 . . ?
C15A C16A C17A 124(3) . . ?
C17A C16A H16A 117.8 . . ?
C16 C17 H17 118.7 . . ?
C18 C17 C16 122.7(18) . . ?
C18 C17 H17 118.7 . . ?
C16A C17A H17A 120.7 . . ?
C16A C17A C18A 119(2) . . ?
C18A C17A H17A 120.7 . . ?
C13 C18 H18 117.9 . . ?
C17 C18 C13 124.3(15) . . ?
C17 C18 H18 117.9 . . ?
C13A C18A C17A 118(2) . . ?
C13A C18A H18A 107.8 . . ?
C13A C18A H18B 107.8 . . ?
C17A C18A H18A 107.8 . . ?
C17A C18A H18B 107.8 . . ?
H18A C18A H18B 107.2 . . ?
C20 C19 C24 123(2) . . ?
C20 C19 P1 123(2) . . ?
C24 C19 P1 113.4(19) . . ?
C19 C20 H20A 107.9 . . ?
C19 C20 H20B 107.9 . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 C19 118(2) . . ?
C21 C20 H20A 107.9 . . ?
C21 C20 H20B 107.9 . . ?
C20 C21 H21 121.9 . . ?
C22 C21 C20 116(3) . . ?
C22 C21 H21 121.9 . . ?
C21 C22 H22 118.0 . . ?
C21 C22 C23 124(3) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 H23 121.9 . . ?
C22 C23 C24 116(2) . . ?
C24 C23 H23 121.9 . . ?
C19 C24 C23 116(2) . . ?
C19 C24 H24A 108.4 . . ?
C19 C24 H24B 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 P1 116.3(15) . . ?
C30 C25 C26 119.8(17) . . ?
C30 C25 P1 124.0(15) . . ?
C25 C26 H26 122.3 . . ?
C25 C26 C27 115.4(18) . . ?
C27 C26 H26 122.3 . . ?
C26 C27 H27 117.8 . . ?
C28 C27 C26 124.5(19) . . ?
C28 C27 H27 117.8 . . ?
C27 C28 H28 123.3 . . ?
C29 C28 C27 113.4(19) . . ?
C29 C28 H28 123.3 . . ?
C28 C29 H29 118.5 . . ?
C28 C29 C30 123.0(19) . . ?
C30 C29 H29 118.5 . . ?
C25 C30 C29 115.0(19) . . ?
C25 C30 H30A 108.5 . . ?
C25 C30 H30B 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C32 C31 P1 118.4(18) . . ?
C36 C31 C32 115(2) . . ?
C36 C31 P1 119(2) . . ?
C31 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.4 . . ?
C33 C32 C31 116(2) . . ?
C33 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C32 C33 H33 121.2 . . ?
C34 C33 C32 118(3) . . ?
C34 C33 H33 121.2 . . ?
C33 C34 H34 117.9 . . ?
C35 C34 C33 124(3) . . ?
C35 C34 H34 117.9 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119(3) . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 120(2) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C38 C37 P2 123.2(11) . . ?
C42 C37 C38 116.3(14) . . ?
C42 C37 P2 120.4(12) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.7(14) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 H39 117.3 . . ?
C40 C39 C38 125.4(16) . . ?
C40 C39 H39 117.3 . . ?
C39 C40 H40 122.1 . . ?
C39 C40 C41 115.8(15) . . ?
C41 C40 H40 122.1 . . ?
C40 C41 H41 118.4 . . ?
C40 C41 C42 123.2(15) . . ?
C42 C41 H41 118.4 . . ?
C37 C42 C41 120.3(15) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C48 118.6(13) . . ?
C44 C43 P2 120.1(12) . . ?
C48 C43 P2 121.0(11) . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(16) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 121.8 . . ?
C44 C45 C46 116.4(15) . . ?
C46 C45 H45 121.8 . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.6(13) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(16) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 H48 119.3 . . ?
C47 C48 C43 121.4(15) . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C54 117.2(10) . . ?
C50 C49 P2 119.8(8) . . ?
C54 C49 P2 123.0(9) . . ?
C49 C50 H50 118.5 . . ?
C51 C50 C49 123.1(12) . . ?
C51 C50 H50 118.5 . . ?
C50 C51 H51 121.6 . . ?
C50 C51 C52 116.9(13) . . ?
C52 C51 H51 121.6 . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(12) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(13) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 H54 119.3 . . ?
C53 C54 C49 121.4(12) . . ?
C53 C54 H54 119.3 . . ?
O2 C55 Ru1 176.9(8) . . ?
C12 N1 C13 132.3(10) . . ?
C12 N1 H1 113.8 . . ?
C13 N1 H1 113.8 . . ?
C12 N2 N3 110.3(8) . . ?
C11 N3 N2 116.7(8) . . ?
C11 N3 Ru1 124.1(7) . . ?
N2 N3 Ru1 118.2(5) . . ?
C7 N4 H4B 117.1 . . ?
C8 N4 C7 125.8(9) . . ?
C8 N4 H4B 117.1 . . ?
C1A P1 Ru1 116.4(12) . . ?
C7A P1 C1A 99(2) . . ?
C7A P1 C13A 101(2) . . ?
C7A P1 Ru1 118.7(13) . . ?
C13A P1 C1A 107.1(13) . . ?
C13A P1 Ru1 112.5(14) . . ?
C19 P1 C25 98.5(18) . . ?
C19 P1 C31 107.8(15) . . ?
C19 P1 Ru1 118.1(15) . . ?
C25 P1 C31 105.5(15) . . ?
C25 P1 Ru1 117.8(7) . . ?
C31 P1 Ru1 108.1(13) . . ?
C37 P2 Ru1 118.6(4) . . ?
C43 P2 C37 102.6(8) . . ?
C43 P2 C49 105.2(6) . . ?
C43 P2 Ru1 112.1(5) . . ?
C49 P2 C37 100.3(7) . . ?
C49 P2 Ru1 116.1(4) . . ?
C55 Ru1 Cl1 94.4(3) . . ?
C55 Ru1 N3 173.6(4) . . ?
C55 Ru1 P1 90.3(3) . . ?
C55 Ru1 P2 89.5(3) . . ?
C55 Ru1 S1 94.3(3) . . ?
N3 Ru1 Cl1 91.7(2) . . ?
N3 Ru1 P1 88.0(3) . . ?
N3 Ru1 P2 92.5(3) . . ?
N3 Ru1 S1 79.6(2) . . ?
P1 Ru1 Cl1 86.98(10) . . ?
P2 Ru1 Cl1 89.86(10) . . ?
P2 Ru1 P1 176.81(10) . . ?
S1 Ru1 Cl1 171.22(10) . . ?
S1 Ru1 P1 93.68(12) . . ?
S1 Ru1 P2 89.51(12) . . ?
C12 S1 Ru1 98.0(4) . . ?

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
C1 C2 C3 C4 173.7(16) . . . . ?
C1 C2 C7 C6 -177.1(14) . . . . ?
C1 C2 C7 N4 2.5(19) . . . . ?
C1A C2A C3A C4A -10(5) . . . . ?
C2 C3 C4 C5 6(2) . . . . ?
C2 C7 N4 C8 -178.0(12) . . . . ?
C2A C1A C6A C5A -5(5) . . . . ?
C2A C1A P1 C7A -29(3) . . . . ?
C2A C1A P1 C13A -134(3) . . . . ?
C2A C1A P1 Ru1 99(3) . . . . ?
C2A C3A C4A C5A 5(5) . . . . ?
C3 C2 C7 C6 3.2(17) . . . . ?
C3 C2 C7 N4 -177.2(10) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C3A C4A C5A C6A 0(5) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C4 C5 C6 C10 -176.6(13) . . . . ?
C4A C5A C6A C1A 0(4) . . . . ?
C5 C6 C7 C2 0.8(17) . . . . ?
C5 C6 C7 N4 -178.8(11) . . . . ?
C5 C6 C10 C9 177.4(11) . . . . ?
C6 C7 N4 C8 1.7(17) . . . . ?
C6A C1A C2A C3A 10(5) . . . . ?
C6A C1A P1 C7A 151(3) . . . . ?
C6A C1A P1 C13A 46(3) . . . . ?
C6A C1A P1 Ru1 -81(3) . . . . ?
C7 C2 C3 C4 -7(2) . . . . ?
C7 C6 C10 C9 3.0(16) . . . . ?
C7A C8A C9A C10A 39(6) . . . . ?
C8 C9 C10 C6 0.7(16) . . . . ?
C8 C9 C11 N3 -175.3(13) . . . . ?
C8A C7A C12A C11A -8(9) . . . . ?
C8A C7A P1 C1A 90(5) . . . . ?
C8A C7A P1 C13A -160(5) . . . . ?
C8A C7A P1 Ru1 -36(7) . . . . ?
C8A C9A C10A C11A -22(7) . . . . ?
C9 C8 N4 C7 2.0(19) . . . . ?
C9 C11 N3 N2 -11.1(18) . . . . ?
C9 C11 N3 Ru1 -179.7(9) . . . . ?
C9A C10A C11A C12A -14(7) . . . . ?
C10 C6 C7 C2 175.5(10) . . . . ?
C10 C6 C7 N4 -4.1(15) . . . . ?
C10 C9 C11 N3 8(2) . . . . ?
C10A C11A C12A C7A 29(7) . . . . ?
C11 C9 C10 C6 177.1(10) . . . . ?
C12 N2 N3 C11 165.2(13) . . . . ?
C12 N2 N3 Ru1 -25.5(13) . . . . ?
C12A C7A C8A C9A -23(9) . . . . ?
C12A C7A P1 C1A -83(5) . . . . ?
C12A C7A P1 C13A 27(5) . . . . ?
C12A C7A P1 Ru1 151(4) . . . . ?
C13 C14 C15 C16 -19(3) . . . . ?
C13A C14A C15A C16A 18(6) . . . . ?
C14 C13 C18 C17 -14(3) . . . . ?
C14 C13 N1 C12 167(2) . . . . ?
C14 C15 C16 C17 13(3) . . . . ?
C14A C13A C18A C17A 15(5) . . . . ?
C14A C13A P1 C1A -22(4) . . . . ?
C14A C13A P1 C7A -125(4) . . . . ?
C14A C13A P1 Ru1 107(4) . . . . ?
C14A C15A C16A C17A -15(5) . . . . ?
C15 C16 C17 C18 -8(4) . . . . ?
C15A C16A C17A C18A 14(5) . . . . ?
C16 C17 C18 C13 8(3) . . . . ?
C16A C17A C18A C13A -14(5) . . . . ?
C18 C13 C14 C15 19(3) . . . . ?
C18 C13 N1 C12 -21(3) . . . . ?
C18A C13A C14A C15A -18(6) . . . . ?
C18A C13A P1 C1A 174(3) . . . . ?
C18A C13A P1 C7A 71(4) . . . . ?
C18A C13A P1 Ru1 -57(4) . . . . ?
C19 C20 C21 C22 17(6) . . . . ?
C20 C19 C24 C23 -14(7) . . . . ?
C20 C19 P1 C25 -105(4) . . . . ?
C20 C19 P1 C31 4(5) . . . . ?
C20 C19 P1 Ru1 127(4) . . . . ?
C20 C21 C22 C23 -33(6) . . . . ?
C21 C22 C23 C24 25(6) . . . . ?
C22 C23 C24 C19 0(5) . . . . ?
C24 C19 C20 C21 6(7) . . . . ?
C24 C19 P1 C25 65(4) . . . . ?
C24 C19 P1 C31 174(3) . . . . ?
C24 C19 P1 Ru1 -63(4) . . . . ?
C25 C26 C27 C28 11(4) . . . . ?
C26 C25 C30 C29 17(4) . . . . ?
C26 C25 P1 C19 52(3) . . . . ?
C26 C25 P1 C31 -60(3) . . . . ?
C26 C25 P1 Ru1 180(2) . . . . ?
C26 C27 C28 C29 -23(4) . . . . ?
C27 C28 C29 C30 34(3) . . . . ?
C28 C29 C30 C25 -33(4) . . . . ?
C30 C25 C26 C27 -8(4) . . . . ?
C30 C25 P1 C19 -130(3) . . . . ?
C30 C25 P1 C31 119(3) . . . . ?
C30 C25 P1 Ru1 -2(4) . . . . ?
C31 C32 C33 C34 -12(5) . . . . ?
C32 C31 C36 C35 -32(5) . . . . ?
C32 C31 P1 C19 66(4) . . . . ?
C32 C31 P1 C25 171(3) . . . . ?
C32 C31 P1 Ru1 -62(3) . . . . ?
C32 C33 C34 C35 -11(5) . . . . ?
C33 C34 C35 C36 12(6) . . . . ?
C34 C35 C36 C31 11(5) . . . . ?
C36 C31 C32 C33 32(5) . . . . ?
C36 C31 P1 C19 -146(3) . . . . ?
C36 C31 P1 C25 -41(4) . . . . ?
C36 C31 P1 Ru1 86(3) . . . . ?
C37 C38 C39 C40 -5(3) . . . . ?
C38 C37 C42 C41 -4(3) . . . . ?
C38 C37 P2 C43 122.3(15) . . . . ?
C38 C37 P2 C49 -129.4(15) . . . . ?
C38 C37 P2 Ru1 -1.9(17) . . . . ?
C38 C39 C40 C41 2(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C37 1(3) . . . . ?
C42 C37 C38 C39 6(3) . . . . ?
C42 C37 P2 C43 -60.7(16) . . . . ?
C42 C37 P2 C49 47.6(15) . . . . ?
C42 C37 P2 Ru1 175.2(12) . . . . ?
C43 C44 C45 C46 5(2) . . . . ?
C44 C43 C48 C47 0(2) . . . . ?
C44 C43 P2 C37 156.9(13) . . . . ?
C44 C43 P2 C49 52.3(14) . . . . ?
C44 C43 P2 Ru1 -74.8(13) . . . . ?
C44 C45 C46 C47 -7(2) . . . . ?
C45 C46 C47 C48 6(3) . . . . ?
C46 C47 C48 C43 -2(3) . . . . ?
C48 C43 C44 C45 -1(2) . . . . ?
C48 C43 P2 C37 -29.0(15) . . . . ?
C48 C43 P2 C49 -133.5(13) . . . . ?
C48 C43 P2 Ru1 99.4(14) . . . . ?
C49 C50 C51 C52 4(2) . . . . ?
C50 C49 C54 C53 2(2) . . . . ?
C50 C49 P2 C37 85.3(12) . . . . ?
C50 C49 P2 C43 -168.5(11) . . . . ?
C50 C49 P2 Ru1 -43.9(11) . . . . ?
C50 C51 C52 C53 -4(3) . . . . ?
C51 C52 C53 C54 3(3) . . . . ?
C52 C53 C54 C49 -2(3) . . . . ?
C54 C49 C50 C51 -3(2) . . . . ?
C54 C49 P2 C37 -92.7(13) . . . . ?
C54 C49 P2 C43 13.5(14) . . . . ?
C54 C49 P2 Ru1 138.1(12) . . . . ?
N1 C12 N2 N3 176.4(15) . . . . ?
N1 C12 S1 Ru1 -159.1(15) . . . . ?
N1 C13 C14 C15 -167.9(18) . . . . ?
N1 C13 C18 C17 174.2(18) . . . . ?
N2 C12 N1 C13 0(3) . . . . ?
N2 C12 S1 Ru1 6(2) . . . . ?
N4 C8 C9 C10 -3.1(17) . . . . ?
N4 C8 C9 C11 -179.9(11) . . . . ?
O1 C8 C9 C10 171.7(13) . . . . ?
O1 C8 C9 C11 -5.1(19) . . . . ?
O1 C8 N4 C7 -172.9(12) . . . . ?
P1 C1A C2A C3A -170(2) . . . . ?
P1 C1A C6A C5A 175(2) . . . . ?
P1 C7A C8A C9A 165(4) . . . . ?
P1 C7A C12A C11A 165(4) . . . . ?
P1 C13A C14A C15A 177(3) . . . . ?
P1 C13A C18A C17A -180(3) . . . . ?
P1 C19 C20 C21 176(3) . . . . ?
P1 C19 C24 C23 175(3) . . . . ?
P1 C25 C26 C27 171(2) . . . . ?
P1 C25 C30 C29 -161(2) . . . . ?
P1 C31 C32 C33 -179(3) . . . . ?
P1 C31 C36 C35 179(3) . . . . ?
P2 C37 C38 C39 -176.5(14) . . . . ?
P2 C37 C42 C41 178.6(13) . . . . ?
P2 C43 C44 C45 172.8(11) . . . . ?
P2 C43 C48 C47 -174.6(12) . . . . ?
P2 C49 C50 C51 179.2(11) . . . . ?
P2 C49 C54 C53 179.6(13) . . . . ?
S1 C12 N1 C13 167.8(15) . . . . ?
S1 C12 N2 N3 11(2) . . . . ?

_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 0.189 0.117 0.819 180.1 42.6 ?
2 -0.189 0.617 0.681 180.1 42.1 ?
3 0.311 0.883 0.319 180.1 41.9 ?
4 0.689 0.383 0.181 180.1 42.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 'Mounted the crystal onto the cryolop'
_olex2_submission_special_instructions 'No special instructions were received'
