# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Ru2
_database_code_depnum_ccdc_archive 'CCDC 1961855'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2018-07-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H53 Cl2 P3 Ru'
_chemical_formula_sum            'C51 H53 Cl2 P3 Ru'
_chemical_formula_weight         930.81
_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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4966(4)
_cell_length_b                   21.3798(7)
_cell_length_c                   17.4791(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.826(3)
_cell_angle_gamma                90
_cell_volume                     4601.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10584
_cell_measurement_temperature    173
_cell_measurement_theta_max      31.1200
_cell_measurement_theta_min      1.8870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39110
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.114
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0969
_diffrn_reflns_av_unetI/netI     0.1437
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36309
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.469
_diffrn_reflns_theta_min         1.518
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7921
_reflns_number_total             13650
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.930
_refine_diff_density_min         -1.805
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         13650
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.032
_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)+(0.0878P)²+6.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2175
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01A(H01A)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00C(H00D,H00E), C00E(H00G,H00H)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00F), C00H(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C014(H014), C015(H015), C016(H016), C018(H018),
 C01B(H01B), C01C(H01C), C01E(H01E), C01G(H01H), C01H(H01I), C01J(H01M),
 C01K(H01N), C01L(H01O), C01M(H01P), C01N(H01Q)
2.d Idealised Me refined as rotating group:
 C00T(H00N,H00S,H00T), C00Y(H00Y,H,HA), C01F(H01D,H01F,H01G), C01I(H01J,H01K,
 H01L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ru00 Ru 0.27233(3) 0.54199(2) 0.64485(2) 0.01692(11) Uani 1 1 d . . . . .
Cl00 Cl 0.46718(9) 0.53834(6) 0.65798(7) 0.0188(2) Uani 1 1 d . . . . .
P003 P 0.30199(10) 0.62976(6) 0.72447(8) 0.0181(3) Uani 1 1 d . . . . .
P004 P 0.28859(10) 0.48297(6) 0.75821(7) 0.0168(3) Uani 1 1 d . . . . .
P005 P 0.65354(11) 0.56377(7) 0.91110(8) 0.0221(3) Uani 1 1 d . . . . .
C008 C 0.3850(4) 0.4177(2) 0.7710(3) 0.0172(10) Uani 1 1 d . . . . .
C009 C 0.1639(4) 0.4419(2) 0.7693(3) 0.0204(11) Uani 1 1 d . . . . .
C00A C 0.4059(4) 0.3876(2) 0.8432(3) 0.0218(11) Uani 1 1 d . . . . .
H00A H 0.374530 0.402131 0.884390 0.026 Uiso 1 1 calc R . . . .
C00B C 0.3168(4) 0.5286(2) 0.8498(3) 0.0188(10) Uani 1 1 d . . . . .
H00B H 0.252857 0.553664 0.852598 0.023 Uiso 1 1 calc R . . . .
H00C H 0.323799 0.498952 0.892369 0.023 Uiso 1 1 calc R . . . .
C00C C 0.5199(4) 0.5317(2) 0.8738(3) 0.0174(10) Uani 1 1 d . . . . .
H00D H 0.522855 0.514880 0.822680 0.021 Uiso 1 1 calc R . . . .
H00E H 0.508972 0.496556 0.906648 0.021 Uiso 1 1 calc R . . . .
C00D C 0.0867(4) 0.4664(3) 0.8098(3) 0.0216(11) Uani 1 1 d . . . . .
H00F H 0.100855 0.503742 0.836907 0.026 Uiso 1 1 calc R . . . .
C00E C 0.4183(4) 0.6237(2) 0.8031(3) 0.0204(11) Uani 1 1 d . . . . .
H00G H 0.482395 0.616771 0.779892 0.024 Uiso 1 1 calc R . . . .
H00H H 0.427272 0.663968 0.829092 0.024 Uiso 1 1 calc R . . . .
C00F C 0.1920(4) 0.6573(2) 0.7734(3) 0.0208(11) Uani 1 1 d . . . . .
C00G C 0.3366(4) 0.6973(2) 0.6697(3) 0.0200(11) Uani 1 1 d . . . . .
C00H C 0.1242(4) 0.5837(2) 0.5751(3) 0.0216(11) Uani 1 1 d . . . . .
H00I H 0.086505 0.617145 0.591880 0.026 Uiso 1 1 calc R . . . .
C00I C 0.4164(4) 0.5730(2) 0.8661(3) 0.0201(11) Uani 1 1 d . . . . .
C00J C 0.7095(4) 0.4389(3) 0.8800(3) 0.0281(12) Uani 1 1 d . . . . .
H00J H 0.651908 0.438667 0.838530 0.034 Uiso 1 1 calc R . . . .
C00K C 0.4410(4) 0.7053(3) 0.6551(3) 0.0290(13) Uani 1 1 d . . . . .
H00K H 0.496267 0.678862 0.678106 0.035 Uiso 1 1 calc R . . . .
C00L C 0.4306(4) 0.3948(2) 0.7098(3) 0.0252(12) Uani 1 1 d . . . . .
H00L H 0.416181 0.413954 0.661310 0.030 Uiso 1 1 calc R . . . .
C00M C 0.4741(4) 0.3357(2) 0.8525(3) 0.0251(12) Uani 1 1 d . . . . .
H00M H 0.488567 0.315719 0.900383 0.030 Uiso 1 1 calc R . . . .
C00N C 0.7364(4) 0.4943(2) 0.9216(3) 0.0230(11) Uani 1 1 d . . . . .
C00O C 0.2545(5) 0.7371(3) 0.6350(3) 0.0302(13) Uani 1 1 d . . . . .
H00O H 0.184004 0.732205 0.644418 0.036 Uiso 1 1 calc R . . . .
C00P C -0.0109(5) 0.4360(3) 0.8102(3) 0.0329(13) Uani 1 1 d . . . . .
H00P H -0.061883 0.453108 0.837112 0.039 Uiso 1 1 calc R . . . .
C00Q C 0.2094(4) 0.5954(3) 0.5339(3) 0.0225(11) Uani 1 1 d . . . . .
H00Q H 0.223954 0.636338 0.520848 0.027 Uiso 1 1 calc R . . . .
C00R C 0.1610(4) 0.4729(2) 0.5723(3) 0.0247(12) Uani 1 1 d . . . . .
H00R H 0.146093 0.431948 0.585040 0.030 Uiso 1 1 calc R . . . .
C00S C 0.2724(4) 0.5471(2) 0.5124(3) 0.0233(11) Uani 1 1 d . . . . .
C00T C -0.0084(4) 0.5077(3) 0.6215(3) 0.0296(13) Uani 1 1 d . . . . .
H00N H 0.006247 0.478443 0.663609 0.044 Uiso 1 1 calc GR . . . .
H00S H -0.060799 0.490165 0.580544 0.044 Uiso 1 1 calc GR . . . .
H00T H -0.036557 0.545743 0.639457 0.044 Uiso 1 1 calc GR . . . .
C00U C 0.4988(5) 0.3425(3) 0.7217(3) 0.0305(13) Uani 1 1 d . . . . .
H00U H 0.530033 0.327148 0.680888 0.037 Uiso 1 1 calc R . . . .
C00V C 0.8258(4) 0.4942(3) 0.9807(3) 0.0290(13) Uani 1 1 d . . . . .
H00V H 0.846046 0.531065 1.007658 0.035 Uiso 1 1 calc R . . . .
C00W C 0.1412(4) 0.3848(3) 0.7309(3) 0.0273(12) Uani 1 1 d . . . . .
H00W H 0.192715 0.367147 0.704780 0.033 Uiso 1 1 calc R . . . .
C00X C 0.7072(5) 0.5893(3) 0.7641(3) 0.0346(14) Uani 1 1 d . . . . .
H00X H 0.700895 0.546539 0.754915 0.042 Uiso 1 1 calc R . . . .
C00Y C 0.4084(4) 0.6049(3) 0.9435(3) 0.0251(12) Uani 1 1 d . . . . .
H00Y H 0.339362 0.625376 0.939627 0.038 Uiso 1 1 calc GR . . . .
H H 0.465544 0.635130 0.955484 0.038 Uiso 1 1 calc GR . . . .
HA H 0.415311 0.573978 0.983951 0.038 Uiso 1 1 calc GR . . . .
C00Z C 0.0941(4) 0.6271(3) 0.7642(3) 0.0253(12) Uani 1 1 d . . . . .
H00Z H 0.081273 0.593897 0.729506 0.030 Uiso 1 1 calc R . . . .
C010 C 0.5200(4) 0.3136(3) 0.7923(3) 0.0268(12) Uani 1 1 d . . . . .
H010 H 0.565724 0.279005 0.799369 0.032 Uiso 1 1 calc R . . . .
C011 C 0.2097(4) 0.7070(2) 0.8262(3) 0.0267(12) Uani 1 1 d . . . . .
H011 H 0.275405 0.728413 0.832705 0.032 Uiso 1 1 calc R . . . .
C012 C 0.7678(5) 0.3845(3) 0.9000(4) 0.0315(13) Uani 1 1 d . . . . .
H012 H 0.748367 0.347711 0.872826 0.038 Uiso 1 1 calc R . . . .
C013 C 0.0335(5) 0.6931(3) 0.8583(3) 0.0358(15) Uani 1 1 d . . . . .
H013 H -0.019433 0.704562 0.887213 0.043 Uiso 1 1 calc R . . . .
C014 C 0.2792(5) 0.7851(3) 0.5854(4) 0.0360(15) Uani 1 1 d . . . . .
H014 H 0.224694 0.812003 0.562240 0.043 Uiso 1 1 calc R . . . .
C015 C 0.0140(4) 0.6448(3) 0.8054(3) 0.0298(13) Uani 1 1 d . . . . .
H015 H -0.052579 0.624226 0.797462 0.036 Uiso 1 1 calc R . . . .
C016 C 0.8859(5) 0.4399(3) 1.0005(3) 0.0366(15) Uani 1 1 d . . . . .
H016 H 0.945910 0.440660 1.040084 0.044 Uiso 1 1 calc R . . . .
C018 C 0.0444(5) 0.3540(3) 0.7309(3) 0.0318(14) Uani 1 1 d . . . . .
H018 H 0.030751 0.316241 0.704681 0.038 Uiso 1 1 calc R . . . .
C019 C 0.6933(4) 0.6131(3) 0.8366(3) 0.0297(13) Uani 1 1 d . . . . .
C01A C 0.3585(4) 0.5568(3) 0.4622(3) 0.0291(13) Uani 1 1 d . . . . .
H01A H 0.410915 0.522417 0.472355 0.035 Uiso 1 1 calc R . . . .
C01B C 0.2499(4) 0.4847(2) 0.5342(3) 0.0226(11) Uani 1 1 d . . . . .
H01B H 0.293814 0.451898 0.523284 0.027 Uiso 1 1 calc R . . . .
C01C C -0.0332(5) 0.3797(3) 0.7704(3) 0.0333(14) Uani 1 1 d . . . . .
H01C H -0.099102 0.359523 0.770168 0.040 Uiso 1 1 calc R . . . .
C01D C 0.0947(4) 0.5215(3) 0.5915(3) 0.0245(12) Uani 1 1 d . . . . .
C01E C 0.8561(5) 0.3850(3) 0.9613(3) 0.0357(15) Uani 1 1 d . . . . .
H01E H 0.894627 0.348364 0.975395 0.043 Uiso 1 1 calc R . . . .
C01F C 0.4198(6) 0.6177(3) 0.4763(4) 0.0486(18) Uani 1 1 d . . . . .
H01D H 0.373243 0.651685 0.456037 0.073 Uiso 1 1 calc GR . . . .
H01F H 0.481983 0.616714 0.450696 0.073 Uiso 1 1 calc GR . . . .
H01G H 0.443319 0.623457 0.531032 0.073 Uiso 1 1 calc GR . . . .
C01G C 0.1319(5) 0.7247(3) 0.8685(4) 0.0350(14) Uani 1 1 d . . . . .
H01H H 0.144942 0.757551 0.903671 0.042 Uiso 1 1 calc R . . . .
C01H C 0.7299(5) 0.6280(4) 0.7070(4) 0.0480(18) Uani 1 1 d . . . . .
H01I H 0.737856 0.611952 0.658814 0.058 Uiso 1 1 calc R . . . .
C01I C 0.3001(5) 0.5512(3) 0.3779(3) 0.0396(16) Uani 1 1 d . . . . .
H01J H 0.261086 0.512386 0.371155 0.059 Uiso 1 1 calc GR . . . .
H01K H 0.352447 0.552515 0.343668 0.059 Uiso 1 1 calc GR . . . .
H01L H 0.250035 0.585373 0.366157 0.059 Uiso 1 1 calc GR . . . .
C01J C 0.4638(5) 0.7533(3) 0.6056(4) 0.0379(15) Uani 1 1 d . . . . .
H01M H 0.534231 0.758895 0.596127 0.045 Uiso 1 1 calc R . . . .
C01K C 0.3821(6) 0.7921(3) 0.5712(4) 0.0388(16) Uani 1 1 d . . . . .
H01N H 0.397225 0.823467 0.537875 0.047 Uiso 1 1 calc R . . . .
C01L C 0.7408(5) 0.6906(4) 0.7212(5) 0.059(2) Uani 1 1 d . . . . .
H01O H 0.756334 0.716719 0.682069 0.070 Uiso 1 1 calc R . . . .
C01M C 0.7054(5) 0.6762(3) 0.8507(4) 0.0448(17) Uani 1 1 d . . . . .
H01P H 0.697753 0.692476 0.898786 0.054 Uiso 1 1 calc R . . . .
C01N C 0.7296(6) 0.7162(3) 0.7911(5) 0.057(2) Uani 1 1 d . . . . .
H01Q H 0.737775 0.759029 0.799458 0.068 Uiso 1 1 calc R . . . .
Cl2 Cl 0.6655(4) 0.5979(2) 0.9864(3) 0.1724(17) 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
Ru00 Cl00 2.4077(12) . ?
Ru00 P003 2.3280(14) . ?
Ru00 P004 2.3285(13) . ?
Ru00 C00H 2.223(5) . ?
Ru00 C00Q 2.272(5) . ?
Ru00 C00R 2.263(5) . ?
Ru00 C00S 2.318(5) . ?
Ru00 C01B 2.266(5) . ?
Ru00 C01D 2.299(5) . ?
P003 C00E 1.826(5) . ?
P003 C00F 1.836(5) . ?
P003 C00G 1.824(5) . ?
P004 C008 1.832(5) . ?
P004 C009 1.827(5) . ?
P004 C00B 1.857(5) . ?
P005 C00C 1.820(5) . ?
P005 C00N 1.802(5) . ?
P005 C019 1.810(6) . ?
P005 Cl2 1.491(5) . ?
C008 C00A 1.401(7) . ?
C008 C00L 1.385(7) . ?
C009 C00D 1.393(7) . ?
C009 C00W 1.400(7) . ?
C00A H00A 0.9300 . ?
C00A C00M 1.392(7) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B C00I 1.552(7) . ?
C00C H00D 0.9700 . ?
C00C H00E 0.9700 . ?
C00C C00I 1.552(7) . ?
C00D H00F 0.9300 . ?
C00D C00P 1.383(7) . ?
C00E H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00E C00I 1.548(7) . ?
C00F C00Z 1.368(7) . ?
C00F C011 1.400(7) . ?
C00G C00K 1.383(7) . ?
C00G C00O 1.390(7) . ?
C00H H00I 0.9300 . ?
C00H C00Q 1.406(7) . ?
C00H C01D 1.423(7) . ?
C00I C00Y 1.534(7) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.399(8) . ?
C00J C012 1.386(8) . ?
C00K H00K 0.9300 . ?
C00K C01J 1.402(8) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.400(7) . ?
C00M H00M 0.9300 . ?
C00M C010 1.366(8) . ?
C00N C00V 1.387(7) . ?
C00O H00O 0.9300 . ?
C00O C014 1.410(8) . ?
C00P H00P 0.9300 . ?
C00P C01C 1.392(8) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.389(7) . ?
C00R H00R 0.9300 . ?
C00R C01B 1.412(8) . ?
C00R C01D 1.405(8) . ?
C00S C01A 1.515(7) . ?
C00S C01B 1.427(7) . ?
C00T H00N 0.9600 . ?
C00T H00S 0.9600 . ?
C00T H00T 0.9600 . ?
C00T C01D 1.500(7) . ?
C00U H00U 0.9300 . ?
C00U C010 1.364(8) . ?
C00V H00V 0.9300 . ?
C00V C016 1.395(8) . ?
C00W H00W 0.9300 . ?
C00W C018 1.377(7) . ?
C00X H00X 0.9300 . ?
C00X C019 1.403(8) . ?
C00X C01H 1.364(9) . ?
C00Y H00Y 0.9600 . ?
C00Y H 0.9600 . ?
C00Y HA 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C015 1.381(7) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01G 1.371(8) . ?
C012 H012 0.9300 . ?
C012 C01E 1.400(8) . ?
C013 H013 0.9300 . ?
C013 C015 1.382(8) . ?
C013 C01G 1.387(8) . ?
C014 H014 0.9300 . ?
C014 C01K 1.359(9) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01E 1.378(9) . ?
C018 H018 0.9300 . ?
C018 C01C 1.395(8) . ?
C019 C01M 1.375(8) . ?
C01A H01A 0.9800 . ?
C01A C01F 1.511(8) . ?
C01A C01I 1.532(8) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01E H01E 0.9300 . ?
C01F H01D 0.9600 . ?
C01F H01F 0.9600 . ?
C01F H01G 0.9600 . ?
C01G H01H 0.9300 . ?
C01H H01I 0.9300 . ?
C01H C01L 1.362(11) . ?
C01I H01J 0.9600 . ?
C01I H01K 0.9600 . ?
C01I H01L 0.9600 . ?
C01J H01M 0.9300 . ?
C01J C01K 1.371(8) . ?
C01K H01N 0.9300 . ?
C01L H01O 0.9300 . ?
C01L C01N 1.368(12) . ?
C01M H01P 0.9300 . ?
C01M C01N 1.420(10) . ?
C01N H01Q 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
P003 Ru00 Cl00 85.06(4) . . ?
P003 Ru00 P004 86.92(5) . . ?
P004 Ru00 Cl00 87.79(4) . . ?
C00H Ru00 Cl00 143.09(14) . . ?
C00H Ru00 P003 92.12(14) . . ?
C00H Ru00 P004 128.89(14) . . ?
C00H Ru00 C00Q 36.44(18) . . ?
C00H Ru00 C00R 65.17(19) . . ?
C00H Ru00 C00S 64.88(19) . . ?
C00H Ru00 C01B 77.22(19) . . ?
C00H Ru00 C01D 36.65(19) . . ?
C00Q Ru00 Cl00 107.14(14) . . ?
C00Q Ru00 P003 95.83(14) . . ?
C00Q Ru00 P004 164.98(14) . . ?
C00Q Ru00 C00S 35.23(18) . . ?
C00Q Ru00 C01D 65.17(19) . . ?
C00R Ru00 Cl00 123.16(15) . . ?
C00R Ru00 P003 151.76(15) . . ?
C00R Ru00 P004 94.53(14) . . ?
C00R Ru00 C00Q 76.11(19) . . ?
C00R Ru00 C00S 64.90(19) . . ?
C00R Ru00 C01B 36.34(19) . . ?
C00R Ru00 C01D 35.85(19) . . ?
C00S Ru00 Cl00 85.65(13) . . ?
C00S Ru00 P003 122.16(14) . . ?
C00S Ru00 P004 149.36(14) . . ?
C01B Ru00 Cl00 92.26(14) . . ?
C01B Ru00 P003 158.40(14) . . ?
C01B Ru00 P004 114.43(14) . . ?
C01B Ru00 C00Q 64.46(19) . . ?
C01B Ru00 C00S 36.26(18) . . ?
C01B Ru00 C01D 65.2(2) . . ?
C01D Ru00 Cl00 157.42(15) . . ?
C01D Ru00 P003 116.15(15) . . ?
C01D Ru00 P004 100.36(14) . . ?
C01D Ru00 C00S 76.61(19) . . ?
C00E P003 Ru00 114.72(17) . . ?
C00E P003 C00F 103.6(2) . . ?
C00F P003 Ru00 118.81(17) . . ?
C00G P003 Ru00 110.59(17) . . ?
C00G P003 C00E 102.8(2) . . ?
C00G P003 C00F 104.7(2) . . ?
C008 P004 Ru00 118.46(17) . . ?
C008 P004 C00B 105.7(2) . . ?
C009 P004 Ru00 113.45(16) . . ?
C009 P004 C008 100.2(2) . . ?
C009 P004 C00B 101.6(2) . . ?
C00B P004 Ru00 115.15(17) . . ?
C00N P005 C00C 101.7(2) . . ?
C00N P005 C019 109.3(3) . . ?
C019 P005 C00C 108.0(2) . . ?
Cl2 P005 C00C 116.7(3) . . ?
Cl2 P005 C00N 110.2(3) . . ?
Cl2 P005 C019 110.6(3) . . ?
C00A C008 P004 118.5(4) . . ?
C00L C008 P004 121.6(4) . . ?
C00L C008 C00A 119.7(5) . . ?
C00D C009 P004 123.4(4) . . ?
C00D C009 C00W 118.0(5) . . ?
C00W C009 P004 118.4(4) . . ?
C008 C00A H00A 120.4 . . ?
C00M C00A C008 119.2(5) . . ?
C00M C00A H00A 120.4 . . ?
P004 C00B H00B 107.2 . . ?
P004 C00B H00C 107.2 . . ?
H00B C00B H00C 106.8 . . ?
C00I C00B P004 120.5(4) . . ?
C00I C00B H00B 107.2 . . ?
C00I C00B H00C 107.2 . . ?
P005 C00C H00D 107.0 . . ?
P005 C00C H00E 107.0 . . ?
H00D C00C H00E 106.8 . . ?
C00I C00C P005 121.2(3) . . ?
C00I C00C H00D 107.0 . . ?
C00I C00C H00E 107.0 . . ?
C009 C00D H00F 119.5 . . ?
C00P C00D C009 120.9(5) . . ?
C00P C00D H00F 119.5 . . ?
P003 C00E H00G 107.7 . . ?
P003 C00E H00H 107.7 . . ?
H00G C00E H00H 107.1 . . ?
C00I C00E P003 118.6(3) . . ?
C00I C00E H00G 107.7 . . ?
C00I C00E H00H 107.7 . . ?
C00Z C00F P003 121.3(4) . . ?
C00Z C00F C011 118.2(5) . . ?
C011 C00F P003 120.3(4) . . ?
C00K C00G P003 120.8(4) . . ?
C00K C00G C00O 119.5(5) . . ?
C00O C00G P003 119.4(4) . . ?
Ru00 C00H H00I 123.7 . . ?
C00Q C00H Ru00 73.7(3) . . ?
C00Q C00H H00I 119.5 . . ?
C00Q C00H C01D 120.9(5) . . ?
C01D C00H Ru00 74.6(3) . . ?
C01D C00H H00I 119.5 . . ?
C00B C00I C00C 107.4(4) . . ?
C00E C00I C00B 114.0(4) . . ?
C00E C00I C00C 110.3(4) . . ?
C00Y C00I C00B 105.2(4) . . ?
C00Y C00I C00C 110.7(4) . . ?
C00Y C00I C00E 109.1(4) . . ?
C00N C00J H00J 119.7 . . ?
C012 C00J H00J 119.7 . . ?
C012 C00J C00N 120.6(5) . . ?
C00G C00K H00K 119.9 . . ?
C00G C00K C01J 120.2(5) . . ?
C01J C00K H00K 119.9 . . ?
C008 C00L H00L 120.4 . . ?
C008 C00L C00U 119.2(5) . . ?
C00U C00L H00L 120.4 . . ?
C00A C00M H00M 119.5 . . ?
C010 C00M C00A 121.0(5) . . ?
C010 C00M H00M 119.5 . . ?
C00J C00N P005 124.1(4) . . ?
C00V C00N P005 116.9(4) . . ?
C00V C00N C00J 118.6(5) . . ?
C00G C00O H00O 120.3 . . ?
C00G C00O C014 119.5(6) . . ?
C014 C00O H00O 120.3 . . ?
C00D C00P H00P 119.8 . . ?
C00D C00P C01C 120.3(6) . . ?
C01C C00P H00P 119.8 . . ?
Ru00 C00Q H00Q 129.0 . . ?
C00H C00Q Ru00 69.9(3) . . ?
C00H C00Q H00Q 119.3 . . ?
C00S C00Q Ru00 74.2(3) . . ?
C00S C00Q C00H 121.3(5) . . ?
C00S C00Q H00Q 119.3 . . ?
Ru00 C00R H00R 127.6 . . ?
C01B C00R Ru00 71.9(3) . . ?
C01B C00R H00R 119.2 . . ?
C01D C00R Ru00 73.5(3) . . ?
C01D C00R H00R 119.2 . . ?
C01D C00R C01B 121.6(5) . . ?
C00Q C00S Ru00 70.6(3) . . ?
C00Q C00S C01A 123.1(5) . . ?
C00Q C00S C01B 118.5(5) . . ?
C01A C00S Ru00 135.0(4) . . ?
C01B C00S Ru00 69.9(3) . . ?
C01B C00S C01A 118.3(5) . . ?
H00N C00T H00S 109.5 . . ?
H00N C00T H00T 109.5 . . ?
H00S C00T H00T 109.5 . . ?
C01D C00T H00N 109.5 . . ?
C01D C00T H00S 109.5 . . ?
C01D C00T H00T 109.5 . . ?
C00L C00U H00U 119.5 . . ?
C010 C00U C00L 121.1(5) . . ?
C010 C00U H00U 119.5 . . ?
C00N C00V H00V 119.5 . . ?
C00N C00V C016 121.1(6) . . ?
C016 C00V H00V 119.5 . . ?
C009 C00W H00W 119.2 . . ?
C018 C00W C009 121.5(6) . . ?
C018 C00W H00W 119.2 . . ?
C019 C00X H00X 119.5 . . ?
C01H C00X H00X 119.5 . . ?
C01H C00X C019 121.0(7) . . ?
C00I C00Y H00Y 109.5 . . ?
C00I C00Y H 109.5 . . ?
C00I C00Y HA 109.5 . . ?
H00Y C00Y H 109.5 . . ?
H00Y C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00F C00Z H00Z 119.2 . . ?
C00F C00Z C015 121.5(5) . . ?
C015 C00Z H00Z 119.2 . . ?
C00M C010 H010 120.1 . . ?
C00U C010 C00M 119.8(5) . . ?
C00U C010 H010 120.1 . . ?
C00F C011 H011 119.4 . . ?
C01G C011 C00F 121.2(5) . . ?
C01G C011 H011 119.4 . . ?
C00J C012 H012 120.0 . . ?
C00J C012 C01E 119.9(6) . . ?
C01E C012 H012 120.0 . . ?
C015 C013 H013 120.0 . . ?
C015 C013 C01G 120.0(5) . . ?
C01G C013 H013 120.0 . . ?
C00O C014 H014 119.8 . . ?
C01K C014 C00O 120.3(6) . . ?
C01K C014 H014 119.8 . . ?
C00Z C015 C013 119.5(5) . . ?
C00Z C015 H015 120.2 . . ?
C013 C015 H015 120.2 . . ?
C00V C016 H016 120.1 . . ?
C01E C016 C00V 119.9(5) . . ?
C01E C016 H016 120.1 . . ?
C00W C018 H018 120.1 . . ?
C00W C018 C01C 119.8(5) . . ?
C01C C018 H018 120.1 . . ?
C00X C019 P005 122.0(4) . . ?
C01M C019 P005 118.6(5) . . ?
C01M C019 C00X 119.3(6) . . ?
C00S C01A H01A 108.1 . . ?
C00S C01A C01I 106.1(5) . . ?
C01F C01A C00S 114.5(5) . . ?
C01F C01A H01A 108.1 . . ?
C01F C01A C01I 111.6(5) . . ?
C01I C01A H01A 108.1 . . ?
Ru00 C01B H01B 126.3 . . ?
C00R C01B Ru00 71.7(3) . . ?
C00R C01B C00S 119.9(5) . . ?
C00R C01B H01B 120.0 . . ?
C00S C01B Ru00 73.8(3) . . ?
C00S C01B H01B 120.0 . . ?
C00P C01C C018 119.4(5) . . ?
C00P C01C H01C 120.3 . . ?
C018 C01C H01C 120.3 . . ?
C00H C01D Ru00 68.8(3) . . ?
C00H C01D C00T 121.4(5) . . ?
C00R C01D Ru00 70.7(3) . . ?
C00R C01D C00H 117.4(5) . . ?
C00R C01D C00T 121.1(5) . . ?
C00T C01D Ru00 136.3(4) . . ?
C012 C01E H01E 120.1 . . ?
C016 C01E C012 119.8(5) . . ?
C016 C01E H01E 120.1 . . ?
C01A C01F H01D 109.5 . . ?
C01A C01F H01F 109.5 . . ?
C01A C01F H01G 109.5 . . ?
H01D C01F H01F 109.5 . . ?
H01D C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
C011 C01G C013 119.5(6) . . ?
C011 C01G H01H 120.3 . . ?
C013 C01G H01H 120.3 . . ?
C00X C01H H01I 120.4 . . ?
C01L C01H C00X 119.2(8) . . ?
C01L C01H H01I 120.4 . . ?
C01A C01I H01J 109.5 . . ?
C01A C01I H01K 109.5 . . ?
C01A C01I H01L 109.5 . . ?
H01J C01I H01K 109.5 . . ?
H01J C01I H01L 109.5 . . ?
H01K C01I H01L 109.5 . . ?
C00K C01J H01M 120.1 . . ?
C01K C01J C00K 119.8(6) . . ?
C01K C01J H01M 120.1 . . ?
C014 C01K C01J 120.8(6) . . ?
C014 C01K H01N 119.6 . . ?
C01J C01K H01N 119.6 . . ?
C01H C01L H01O 118.8 . . ?
C01H C01L C01N 122.3(7) . . ?
C01N C01L H01O 118.8 . . ?
C019 C01M H01P 120.3 . . ?
C019 C01M C01N 119.4(7) . . ?
C01N C01M H01P 120.3 . . ?
C01L C01N C01M 118.7(7) . . ?
C01L C01N H01Q 120.7 . . ?
C01M C01N H01Q 120.7 . . ?

_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_Ru3
_database_code_depnum_ccdc_archive 'CCDC 1961856'
loop_
_audit_author_name
_audit_author_address
'Wen-Hua Sun '
;Institute of Chemistry Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2018-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C52 H55 Cl O P3 Ru, Cl O4'
_chemical_formula_sum            'C52 H55 Cl2 O5 P3 Ru'
_chemical_formula_weight         1024.90
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
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'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'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'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 -9.55739974976
'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 0.0030380000826
'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 0.250800013542
'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 1.11489999294
'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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   19.968(4)
_cell_length_b                   12.863(3)
_cell_length_c                   19.229(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.75(3)
_cell_angle_gamma                90
_cell_volume                     4753.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    173
_cell_measurement_reflns_used    14445
_cell_measurement_theta_max      27.4854
_cell_measurement_theta_min      1.3040
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.87673
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear brownish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.4320
_exptl_crystal_description       plate
_exptl_crystal_F_000             2118.2341
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.425
_exptl_crystal_size_min          0.278
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61939
_diffrn_reflns_theta_full        27.4957
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.9973
_diffrn_measured_fraction_theta_max 0.9973
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              24
_reflns_limit_h_min              -25
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                10690
_reflns_number_total             10887
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.8415
_refine_diff_density_min         -0.7446
_refine_diff_density_rms         0.0720
_refine_ls_d_res_high            0.7697
_refine_ls_d_res_low             10.5626
_refine_ls_goodness_of_fit_ref   1.0397
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    99
_refine_ls_number_parameters     609
_refine_ls_number_reflns         10887
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.0369
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+5.7746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0851
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl2-O2A = Cl2-O2 = Cl2-O5A = Cl2-O5 = Cl2-O4A = Cl2-O4 = Cl2-O3 = Cl2-O3A
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O4A \\sim O4 \\sim O3 \\sim O3A \\sim O2A \\sim O2 \\sim O5A \\sim O5: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O2A) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(O5)
\\sim Ueq, Uanis(O4A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim Ueq,
Uanis(O3A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(O5A)=Sof(O4A)=Sof(O2A)=Sof(O3A)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C50(H50)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C15(H15a,H15b), C17(H17a,H17b), C30(H30a,H30b)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
  C47(H47), C48(H48)
5.d Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C49(H49a,H49b,H49c), C51(H51a,H51b,H51c), C52(H52a,H52b,
 H52c)
;
_atom_sites_solution_primary     dual
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
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ru1 Ru 0.765902(8) 0.880212(11) 0.244374(8) 0.01977(5) Uani 1.000000 . . .
Cl1 Cl 0.86414(2) 0.76957(4) 0.30006(2) 0.02404(10) Uani 1.000000 . . .
P1 P 0.74947(3) 0.87554(4) 0.35993(3) 0.01961(10) Uani 1.000000 . . .
P2 P 0.69366(2) 0.73602(4) 0.21850(2) 0.01893(10) Uani 1.000000 . . .
P3 P 0.81172(3) 0.49635(4) 0.43089(3) 0.02257(10) Uani 1.000000 . . .
O1 O 0.84421(8) 0.56277(11) 0.49453(8) 0.0296(3) Uani 1.000000 . . .
C1 C 0.81573(10) 0.95264(16) 0.42266(10) 0.0238(4) Uani 1.000000 . . .
C2 C 0.87653(11) 0.90971(17) 0.46681(11) 0.0272(4) Uani 1.000000 . . .
H2 H 0.88440(11) 0.83856(17) 0.46560(11) 0.0327(5) Uiso 1.000000 R . .
C3 C 0.92543(11) 0.97326(19) 0.51268(12) 0.0334(5) Uani 1.000000 . . .
H3 H 0.96543(11) 0.94418(19) 0.54299(12) 0.0401(6) Uiso 1.000000 R . .
C4 C 0.91495(12) 1.0795(2) 0.51351(13) 0.0367(5) Uani 1.000000 . . .
H4 H 0.94809(12) 1.1215(2) 0.54409(13) 0.0440(6) Uiso 1.000000 R . .
C5 C 0.85572(12) 1.12317(18) 0.46929(13) 0.0348(5) Uani 1.000000 . . .
H5 H 0.84910(12) 1.19472(18) 0.46954(13) 0.0417(6) Uiso 1.000000 R . .
C6 C 0.80576(11) 1.06024(16) 0.42424(11) 0.0284(4) Uani 1.000000 . . .
H6 H 0.76542(11) 1.08983(16) 0.39493(11) 0.0340(5) Uiso 1.000000 R . .
C7 C 0.66985(10) 0.92935(15) 0.37462(10) 0.0229(4) Uani 1.000000 . . .
C8 C 0.66310(11) 0.93884(17) 0.44491(12) 0.0294(4) Uani 1.000000 . . .
H8 H 0.69878(11) 0.91650(17) 0.48401(12) 0.0353(5) Uiso 1.000000 R . .
C9 C 0.60319(12) 0.98157(18) 0.45622(13) 0.0340(5) Uani 1.000000 . . .
H9 H 0.59861(12) 0.98696(18) 0.50294(13) 0.0409(6) Uiso 1.000000 R . .
C10 C 0.55011(12) 1.01630(18) 0.39841(14) 0.0364(5) Uani 1.000000 . . .
H10 H 0.51008(12) 1.04503(18) 0.40635(14) 0.0437(6) Uiso 1.000000 R . .
C11 C 0.55677(12) 1.00815(19) 0.32883(14) 0.0370(5) Uani 1.000000 . . .
H11 H 0.52134(12) 1.03191(19) 0.28999(14) 0.0444(6) Uiso 1.000000 R . .
C12 C 0.61636(11) 0.96450(17) 0.31698(12) 0.0287(4) Uani 1.000000 . . .
H12 H 0.62048(11) 0.95876(17) 0.27010(12) 0.0345(5) Uiso 1.000000 R . .
C13 C 0.76032(11) 0.74703(15) 0.40272(10) 0.0236(4) Uani 1.000000 . . .
H13a H 0.80788(11) 0.72508(15) 0.40777(10) 0.0283(5) Uiso 1.000000 R . .
H13b H 0.75516(11) 0.75538(15) 0.45113(10) 0.0283(5) Uiso 1.000000 R . .
C14 C 0.71154(10) 0.65608(15) 0.36604(10) 0.0212(4) Uani 1.000000 . . .
C15 C 0.66692(11) 0.62740(16) 0.41771(11) 0.0260(4) Uani 1.000000 . . .
H15a H 0.69785(11) 0.60034(16) 0.46194(11) 0.0312(5) Uiso 1.000000 R . .
H15b H 0.64666(11) 0.69095(16) 0.43010(11) 0.0312(5) Uiso 1.000000 R . .
C16 C 0.60837(12) 0.54910(18) 0.39080(12) 0.0328(5) Uani 1.000000 . . .
H16a H 0.5712(4) 0.5811(4) 0.3547(7) 0.0491(7) Uiso 1.000000 GR . .
H16b H 0.6256(3) 0.4902(6) 0.3703(9) 0.0491(7) Uiso 1.000000 GR . .
H16c H 0.5914(6) 0.5267(10) 0.4305(2) 0.0491(7) Uiso 1.000000 GR . .
C17 C 0.66103(10) 0.68566(15) 0.29259(10) 0.0205(3) Uani 1.000000 . . .
H17a H 0.62925(10) 0.73728(15) 0.30217(10) 0.0245(4) Uiso 1.000000 R . .
H17b H 0.63352(10) 0.62436(15) 0.27449(10) 0.0245(4) Uiso 1.000000 R . .
C18 C 0.61163(10) 0.75547(15) 0.14895(10) 0.0220(4) Uani 1.000000 . . .
C19 C 0.55172(10) 0.78946(16) 0.16590(11) 0.0255(4) Uani 1.000000 . . .
H19 H 0.55226(10) 0.80013(16) 0.21388(11) 0.0306(5) Uiso 1.000000 R . .
C20 C 0.49122(11) 0.80743(18) 0.11129(12) 0.0313(4) Uani 1.000000 . . .
H20 H 0.45144(11) 0.83024(18) 0.12301(12) 0.0376(5) Uiso 1.000000 R . .
C21 C 0.48945(11) 0.79175(19) 0.03945(12) 0.0330(5) Uani 1.000000 . . .
H21 H 0.44884(11) 0.80477(19) 0.00319(12) 0.0396(6) Uiso 1.000000 R . .
C22 C 0.54832(11) 0.75666(18) 0.02196(11) 0.0307(4) Uani 1.000000 . . .
H22 H 0.54718(11) 0.74504(18) -0.02608(11) 0.0369(5) Uiso 1.000000 R . .
C23 C 0.60894(11) 0.73888(17) 0.07607(11) 0.0266(4) Uani 1.000000 . . .
H23 H 0.64843(11) 0.71561(17) 0.06398(11) 0.0320(5) Uiso 1.000000 R . .
C24 C 0.72941(10) 0.62502(15) 0.18115(10) 0.0218(4) Uani 1.000000 . . .
C25 C 0.78969(11) 0.63499(17) 0.15864(11) 0.0283(4) Uani 1.000000 . . .
H25 H 0.81245(11) 0.69872(17) 0.16306(11) 0.0340(5) Uiso 1.000000 R . .
C26 C 0.81610(12) 0.55091(19) 0.12969(12) 0.0351(5) Uani 1.000000 . . .
H26 H 0.85621(12) 0.55860(19) 0.11443(12) 0.0421(6) Uiso 1.000000 R . .
C27 C 0.78310(13) 0.45566(19) 0.12342(13) 0.0372(5) Uani 1.000000 . . .
H27 H 0.80163(13) 0.39880(19) 0.10521(13) 0.0446(6) Uiso 1.000000 R . .
C28 C 0.72245(13) 0.44507(17) 0.14427(12) 0.0345(5) Uani 1.000000 . . .
H28 H 0.69981(13) 0.38121(17) 0.13938(12) 0.0414(6) Uiso 1.000000 R . .
C29 C 0.69522(11) 0.52923(16) 0.17244(11) 0.0273(4) Uani 1.000000 . . .
H29 H 0.65396(11) 0.52187(16) 0.18561(11) 0.0328(5) Uiso 1.000000 R . .
C30 C 0.75682(10) 0.56331(15) 0.35294(10) 0.0224(4) Uani 1.000000 . . .
H30a H 0.78654(10) 0.58882(15) 0.32429(10) 0.0268(4) Uiso 1.000000 R . .
H30b H 0.72579(10) 0.51227(15) 0.32378(10) 0.0268(4) Uiso 1.000000 R . .
C31 C 0.87553(11) 0.42705(16) 0.39710(12) 0.0293(4) Uani 1.000000 . . .
C32 C 0.86202(14) 0.3893(2) 0.32662(15) 0.0430(6) Uani 1.000000 . . .
H32 H 0.81980(14) 0.4038(2) 0.29317(15) 0.0516(7) Uiso 1.000000 R . .
C33 C 0.91185(16) 0.3299(2) 0.30662(18) 0.0552(7) Uani 1.000000 . . .
H33 H 0.90278(16) 0.3040(2) 0.25982(18) 0.0663(9) Uiso 1.000000 R . .
C34 C 0.97461(15) 0.3092(2) 0.3558(2) 0.0542(8) Uani 1.000000 . . .
H34 H 1.00774(15) 0.2694(2) 0.3421(2) 0.0651(9) Uiso 1.000000 R . .
C35 C 0.98883(14) 0.3470(2) 0.42554(19) 0.0524(7) Uani 1.000000 . . .
H35 H 1.03150(14) 0.3332(2) 0.45843(19) 0.0628(9) Uiso 1.000000 R . .
C36 C 0.93912(12) 0.4057(2) 0.44632(15) 0.0397(5) Uani 1.000000 . . .
H36 H 0.94844(12) 0.4309(2) 0.49333(15) 0.0477(6) Uiso 1.000000 R . .
C37 C 0.76078(10) 0.39183(15) 0.45391(10) 0.0229(4) Uani 1.000000 . . .
C38 C 0.76632(12) 0.37547(15) 0.52662(11) 0.0278(4) Uani 1.000000 . . .
H38 H 0.79542(12) 0.41748(15) 0.56135(11) 0.0334(5) Uiso 1.000000 R . .
C39 C 0.72859(13) 0.29670(17) 0.54761(12) 0.0344(5) Uani 1.000000 . . .
H39 H 0.73182(13) 0.28681(17) 0.59632(12) 0.0413(6) Uiso 1.000000 R . .
C40 C 0.68622(12) 0.23283(17) 0.49636(13) 0.0342(5) Uani 1.000000 . . .
H40 H 0.66077(12) 0.18025(17) 0.51051(13) 0.0411(6) Uiso 1.000000 R . .
C41 C 0.68175(11) 0.24730(16) 0.42386(12) 0.0308(4) Uani 1.000000 . . .
H41 H 0.65383(11) 0.20351(16) 0.38949(12) 0.0370(5) Uiso 1.000000 R . .
C42 C 0.71852(11) 0.32642(16) 0.40217(11) 0.0275(4) Uani 1.000000 . . .
H42 H 0.71514(11) 0.33603(16) 0.35340(11) 0.0330(5) Uiso 1.000000 R . .
C43 C 0.84766(11) 0.98401(16) 0.21194(11) 0.0268(4) Uani 1.000000 . . .
C44 C 0.81021(11) 1.04456(16) 0.24854(11) 0.0285(4) Uani 1.000000 . . .
H44 H 0.83375(11) 1.08388(16) 0.28824(11) 0.0341(5) Uiso 1.000000 R . .
C45 C 0.73599(11) 1.04652(16) 0.22538(12) 0.0291(4) Uani 1.000000 . . .
H45 H 0.71158(11) 1.08305(16) 0.25236(12) 0.0350(5) Uiso 1.000000 R . .
C46 C 0.69895(11) 0.99379(17) 0.16204(11) 0.0299(4) Uani 1.000000 . . .
C47 C 0.73750(11) 0.92828(17) 0.12798(11) 0.0284(4) Uani 1.000000 . . .
H47 H 0.71407(11) 0.88826(17) 0.08860(11) 0.0341(5) Uiso 1.000000 R . .
C48 C 0.81005(11) 0.92251(17) 0.15232(10) 0.0268(4) Uani 1.000000 . . .
H48 H 0.83406(11) 0.87812(17) 0.12940(10) 0.0322(5) Uiso 1.000000 R . .
C49 C 0.62285(12) 1.01403(19) 0.12766(13) 0.0377(5) Uani 1.000000 . . .
H49a H 0.6020(2) 0.9536(6) 0.1012(9) 0.0566(8) Uiso 1.000000 GR . .
H49b H 0.6002(2) 1.0293(15) 0.16454(15) 0.0566(8) Uiso 1.000000 GR . .
H49c H 0.61790(12) 1.0721(10) 0.0953(8) 0.0566(8) Uiso 1.000000 GR . .
C50 C 0.92627(11) 0.98158(19) 0.23225(12) 0.0327(5) Uani 1.000000 . . .
H50 H 0.94046(11) 0.91045(19) 0.22475(12) 0.0393(6) Uiso 1.000000 R . .
C51 C 0.96072(13) 1.0105(2) 0.31035(14) 0.0434(6) Uani 1.000000 . . .
H51a H 0.9508(9) 1.0819(5) 0.3183(3) 0.0650(9) Uiso 1.000000 GR . .
H51b H 0.9430(8) 0.9668(11) 0.34176(14) 0.0650(9) Uiso 1.000000 GR . .
H51c H 1.01013(17) 1.0011(15) 0.3204(3) 0.0650(9) Uiso 1.000000 GR . .
C52 C 0.95052(14) 1.0527(2) 0.17949(15) 0.0472(6) Uani 1.000000 . . .
H52a H 0.9306(9) 1.0292(10) 0.13087(18) 0.0708(10) Uiso 1.000000 GR . .
H52b H 0.9357(10) 1.1227(4) 0.1843(8) 0.0708(10) Uiso 1.000000 GR . .
H52c H 1.00035(16) 1.0507(13) 0.1903(8) 0.0708(10) Uiso 1.000000 GR . .
Cl2 Cl 0.41976(3) 0.78608(5) 0.29835(3) 0.04149(14) Uani 1.000000 D . .
O2 O 0.4749(5) 0.7241(6) 0.2930(5) 0.088(2) Uani 0.560(11) D U 1
O3 O 0.4077(9) 0.8842(8) 0.2620(9) 0.048(2) Uani 0.560(11) D U 1
O4 O 0.4238(3) 0.8206(6) 0.3708(2) 0.0549(14) Uani 0.560(11) D U 1
O5 O 0.3512(3) 0.7402(5) 0.2713(3) 0.072(2) Uani 0.560(11) D U 1
O5A O 0.3852(5) 0.7031(5) 0.2508(3) 0.069(2) Uani 0.440(11) D U 2
O4A O 0.4030(5) 0.7770(7) 0.3654(4) 0.0581(19) Uani 0.440(11) D U 2
O2A O 0.4936(3) 0.7578(6) 0.3159(4) 0.0531(18) Uani 0.440(11) D U 2
O3A O 0.4196(10) 0.8780(9) 0.2560(10) 0.042(2) Uani 0.440(11) D U 2


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 2.4249(7) . ?
Ru1 P1 2.3332(7) . ?
Ru1 P2 2.3192(6) . ?
Ru1 C43 2.322(2) . ?
Ru1 C44 2.285(2) . ?
Ru1 C45 2.224(2) . ?
Ru1 C46 2.298(2) . ?
Ru1 C47 2.242(2) . ?
Ru1 C48 2.248(2) . ?
P1 C1 1.823(2) . ?
P1 C7 1.825(2) . ?
P1 C13 1.833(2) . ?
P2 C17 1.8379(19) . ?
P2 C18 1.829(2) . ?
P2 C24 1.8283(19) . ?
P3 O1 1.4892(15) . ?
P3 C30 1.816(2) . ?
P3 C31 1.814(2) . ?
P3 C37 1.812(2) . ?
C1 C2 1.393(3) . ?
C1 C6 1.400(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(3) . ?
C7 C12 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9300 . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.563(3) . ?
C14 C15 1.548(3) . ?
C14 C17 1.544(3) . ?
C14 C30 1.558(3) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C15 C16 1.523(3) . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C18 C19 1.393(3) . ?
C18 C23 1.404(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(3) . ?
C24 C29 1.397(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(3) . ?
C29 H29 0.9300 . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C31 C32 1.395(3) . ?
C31 C36 1.390(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.381(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(3) . ?
C37 C42 1.398(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.384(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(3) . ?
C43 C48 1.427(3) . ?
C43 C50 1.511(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.427(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.415(3) . ?
C46 C47 1.416(3) . ?
C46 C49 1.506(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.398(3) . ?
C48 H48 0.9300 . ?
C49 H49a 0.9600 . ?
C49 H49b 0.9600 . ?
C49 H49c 0.9600 . ?
C50 H50 0.9800 . ?
C50 C51 1.519(3) . ?
C50 C52 1.539(3) . ?
C51 H51a 0.9600 . ?
C51 H51b 0.9600 . ?
C51 H51c 0.9600 . ?
C52 H52a 0.9600 . ?
C52 H52b 0.9600 . ?
C52 H52c 0.9600 . ?
Cl2 O2 1.385(6) . ?
Cl2 O3 1.431(7) . ?
Cl2 O4 1.444(4) . ?
Cl2 O5 1.450(4) . ?
Cl2 O5A 1.452(5) . ?
Cl2 O4A 1.422(5) . ?
Cl2 O2A 1.465(5) . ?
Cl2 O3A 1.435(7) . ?

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 Cl1 82.550(17) . . ?
P2 Ru1 Cl1 90.394(17) . . ?
P2 Ru1 P1 86.767(17) . . ?
C43 Ru1 Cl1 84.99(5) . . ?
C43 Ru1 P1 124.16(5) . . ?
C43 Ru1 P2 147.58(5) . . ?
C44 Ru1 Cl1 105.57(6) . . ?
C44 Ru1 P1 98.26(5) . . ?
C44 Ru1 P2 163.72(6) . . ?
C44 Ru1 C43 35.25(8) . . ?
C45 Ru1 Cl1 141.81(6) . . ?
C45 Ru1 P1 94.60(6) . . ?
C45 Ru1 P2 127.60(6) . . ?
C45 Ru1 C43 65.16(8) . . ?
C45 Ru1 C44 36.88(8) . . ?
C46 Ru1 Cl1 158.00(6) . . ?
C46 Ru1 P1 117.81(6) . . ?
C46 Ru1 P2 98.57(6) . . ?
C46 Ru1 C43 76.66(7) . . ?
C46 Ru1 C44 65.37(8) . . ?
C46 Ru1 C45 36.42(8) . . ?
C47 Ru1 Cl1 123.91(6) . . ?
C47 Ru1 P1 153.52(6) . . ?
C47 Ru1 P2 91.85(6) . . ?
C47 Ru1 C43 65.10(7) . . ?
C47 Ru1 C44 76.73(8) . . ?
C47 Ru1 C45 65.60(8) . . ?
C47 Ru1 C46 36.33(8) . . ?
C48 Ru1 Cl1 92.67(6) . . ?
C48 Ru1 P1 160.50(5) . . ?
C48 Ru1 P2 112.25(5) . . ?
C48 Ru1 C43 36.35(7) . . ?
C48 Ru1 C44 64.70(8) . . ?
C48 Ru1 C45 77.47(8) . . ?
C48 Ru1 C46 65.34(8) . . ?
C48 Ru1 C47 36.30(8) . . ?
C1 P1 Ru1 110.59(6) . . ?
C7 P1 Ru1 119.42(7) . . ?
C7 P1 C1 101.40(9) . . ?
C13 P1 Ru1 114.88(7) . . ?
C13 P1 C1 102.56(9) . . ?
C13 P1 C7 105.92(9) . . ?
C17 P2 Ru1 116.51(6) . . ?
C18 P2 Ru1 115.40(6) . . ?
C18 P2 C17 100.34(9) . . ?
C24 P2 Ru1 114.98(7) . . ?
C24 P2 C17 106.72(9) . . ?
C24 P2 C18 100.79(9) . . ?
C30 P3 O1 115.91(9) . . ?
C31 P3 O1 112.62(10) . . ?
C31 P3 C30 105.23(10) . . ?
C37 P3 O1 111.92(9) . . ?
C37 P3 C30 107.49(9) . . ?
C37 P3 C31 102.61(9) . . ?
C2 C1 P1 122.93(16) . . ?
C6 C1 P1 118.06(15) . . ?
C6 C1 C2 118.97(19) . . ?
H2 C2 C1 120.02(12) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.02(14) . . ?
H3 C3 C2 119.80(14) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.80(13) . . ?
H4 C4 C3 119.87(13) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.87(13) . . ?
H5 C5 C4 120.05(13) . . ?
C6 C5 C4 119.9(2) . . ?
C6 C5 H5 120.05(14) . . ?
C5 C6 C1 120.5(2) . . ?
H6 C6 C1 119.76(12) . . ?
H6 C6 C5 119.76(14) . . ?
C8 C7 P1 119.93(15) . . ?
C12 C7 P1 120.88(15) . . ?
C12 C7 C8 119.15(19) . . ?
H8 C8 C7 120.01(12) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.01(14) . . ?
H9 C9 C8 119.77(14) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.77(13) . . ?
H10 C10 C9 120.07(13) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.07(13) . . ?
H11 C11 C10 119.98(13) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 119.98(14) . . ?
C11 C12 C7 120.5(2) . . ?
H12 C12 C7 119.74(12) . . ?
H12 C12 C11 119.74(14) . . ?
H13a C13 P1 107.49(7) . . ?
H13b C13 P1 107.49(6) . . ?
H13b C13 H13a 107.0 . . ?
C14 C13 P1 119.30(13) . . ?
C14 C13 H13a 107.49(10) . . ?
C14 C13 H13b 107.49(10) . . ?
C15 C14 C13 106.59(15) . . ?
C17 C14 C13 113.63(15) . . ?
C17 C14 C15 107.38(15) . . ?
C30 C14 C13 109.17(15) . . ?
C30 C14 C15 112.42(16) . . ?
C30 C14 C17 107.74(15) . . ?
H15a C15 C14 107.93(10) . . ?
H15b C15 C14 107.93(10) . . ?
H15b C15 H15a 107.2 . . ?
C16 C15 C14 117.50(17) . . ?
C16 C15 H15a 107.93(12) . . ?
C16 C15 H15b 107.93(12) . . ?
H16a C16 C15 109.5 . . ?
H16b C16 C15 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C15 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C14 C17 P2 120.99(13) . . ?
H17a C17 P2 107.08(6) . . ?
H17a C17 C14 107.08(10) . . ?
H17b C17 P2 107.08(6) . . ?
H17b C17 C14 107.08(10) . . ?
H17b C17 H17a 106.8 . . ?
C19 C18 P2 121.83(15) . . ?
C23 C18 P2 119.55(15) . . ?
C23 C18 C19 118.59(18) . . ?
H19 C19 C18 119.94(11) . . ?
C20 C19 C18 120.12(19) . . ?
C20 C19 H19 119.94(13) . . ?
H20 C20 C19 119.64(13) . . ?
C21 C20 C19 120.7(2) . . ?
C21 C20 H20 119.64(12) . . ?
H21 C21 C20 120.13(12) . . ?
C22 C21 C20 119.74(19) . . ?
C22 C21 H21 120.13(12) . . ?
H22 C22 C21 120.05(12) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.05(13) . . ?
C22 C23 C18 120.92(19) . . ?
H23 C23 C18 119.54(12) . . ?
H23 C23 C22 119.54(13) . . ?
C25 C24 P2 120.88(15) . . ?
C29 C24 P2 120.39(15) . . ?
C29 C24 C25 118.69(18) . . ?
H25 C25 C24 119.70(12) . . ?
C26 C25 C24 120.6(2) . . ?
C26 C25 H25 119.70(14) . . ?
H26 C26 C25 119.89(14) . . ?
C27 C26 C25 120.2(2) . . ?
C27 C26 H26 119.89(13) . . ?
H27 C27 C26 120.09(13) . . ?
C28 C27 C26 119.8(2) . . ?
C28 C27 H27 120.09(13) . . ?
H28 C28 C27 119.86(13) . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.86(13) . . ?
C28 C29 C24 120.3(2) . . ?
H29 C29 C24 119.83(12) . . ?
H29 C29 C28 119.83(13) . . ?
C14 C30 P3 118.46(13) . . ?
H30a C30 P3 107.70(6) . . ?
H30a C30 C14 107.70(10) . . ?
H30b C30 P3 107.70(6) . . ?
H30b C30 C14 107.70(10) . . ?
H30b C30 H30a 107.1 . . ?
C32 C31 P3 123.35(17) . . ?
C36 C31 P3 116.99(18) . . ?
C36 C31 C32 119.5(2) . . ?
H32 C32 C31 120.12(14) . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.12(18) . . ?
H33 C33 C32 119.90(18) . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.90(17) . . ?
H34 C34 C33 119.72(17) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.72(16) . . ?
H35 C35 C34 120.13(16) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.13(18) . . ?
C35 C36 C31 120.2(3) . . ?
H36 C36 C31 119.89(15) . . ?
H36 C36 C35 119.89(18) . . ?
C38 C37 P3 117.52(15) . . ?
C42 C37 P3 122.90(15) . . ?
C42 C37 C38 119.56(19) . . ?
H38 C38 C37 119.91(12) . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.91(13) . . ?
H39 C39 C38 119.90(13) . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 H39 119.90(13) . . ?
H40 C40 C39 120.08(13) . . ?
C41 C40 C39 119.8(2) . . ?
C41 C40 H40 120.08(13) . . ?
H41 C41 C40 119.75(13) . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.75(13) . . ?
C41 C42 C37 119.7(2) . . ?
H42 C42 C37 120.16(12) . . ?
H42 C42 C41 120.16(13) . . ?
C44 C43 Ru1 70.94(12) . . ?
C48 C43 Ru1 69.02(11) . . ?
C48 C43 C44 118.52(19) . . ?
C50 C43 Ru1 132.48(14) . . ?
C50 C43 C44 122.85(19) . . ?
C50 C43 C48 118.63(19) . . ?
C43 C44 Ru1 73.81(12) . . ?
H44 C44 Ru1 129.53(5) . . ?
H44 C44 C43 119.81(12) . . ?
C45 C44 Ru1 69.26(11) . . ?
C45 C44 C43 120.38(19) . . ?
C45 C44 H44 119.81(13) . . ?
C44 C45 Ru1 73.86(12) . . ?
H45 C45 Ru1 123.53(6) . . ?
H45 C45 C44 119.46(13) . . ?
C46 C45 Ru1 74.61(12) . . ?
C46 C45 C44 121.1(2) . . ?
C46 C45 H45 119.46(13) . . ?
C45 C46 Ru1 68.98(11) . . ?
C47 C46 Ru1 69.68(11) . . ?
C47 C46 C45 117.43(19) . . ?
C49 C46 Ru1 137.86(15) . . ?
C49 C46 C45 121.6(2) . . ?
C49 C46 C47 120.7(2) . . ?
C46 C47 Ru1 73.99(11) . . ?
H47 C47 Ru1 126.54(6) . . ?
H47 C47 C46 119.31(12) . . ?
C48 C47 Ru1 72.11(11) . . ?
C48 C47 C46 121.37(19) . . ?
C48 C47 H47 119.31(13) . . ?
C43 C48 Ru1 74.63(11) . . ?
C47 C48 Ru1 71.60(11) . . ?
C47 C48 C43 120.7(2) . . ?
H48 C48 Ru1 125.97(6) . . ?
H48 C48 C43 119.64(12) . . ?
H48 C48 C47 119.64(13) . . ?
H49a C49 C46 109.5 . . ?
H49b C49 C46 109.5 . . ?
H49b C49 H49a 109.5 . . ?
H49c C49 C46 109.5 . . ?
H49c C49 H49a 109.5 . . ?
H49c C49 H49b 109.5 . . ?
H50 C50 C43 107.63(12) . . ?
C51 C50 C43 114.22(19) . . ?
C51 C50 H50 107.63(14) . . ?
C52 C50 C43 107.94(19) . . ?
C52 C50 H50 107.63(15) . . ?
C52 C50 C51 111.5(2) . . ?
H51a C51 C50 109.5 . . ?
H51b C51 C50 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C50 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?
H52a C52 C50 109.5 . . ?
H52b C52 C50 109.5 . . ?
H52b C52 H52a 109.5 . . ?
H52c C52 C50 109.5 . . ?
H52c C52 H52a 109.5 . . ?
H52c C52 H52b 109.5 . . ?
O3 Cl2 O2 120.2(6) . . ?
O4 Cl2 O2 114.3(5) . . ?
O4 Cl2 O3 99.0(7) . . ?
O5 Cl2 O2 115.5(4) . . ?
O5 Cl2 O3 99.6(8) . . ?
O5 Cl2 O4 105.8(3) . . ?
O4A Cl2 O5A 108.8(4) . . ?
O2A Cl2 O5A 103.8(4) . . ?
O2A Cl2 O4A 103.9(4) . . ?
O3A Cl2 O5A 108.7(9) . . ?
O3A Cl2 O4A 128.1(8) . . ?
O3A Cl2 O2A 100.6(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Cl2 O2 1 1.4200 0.0100 0.0351
Cl2 O3 1 1.4200 0.0100 -0.0107
Cl2 O4 1 1.4200 0.0100 -0.0237
Cl2 O5 1 1.4200 0.0100 -0.0305
Cl2 O5A 1 1.4200 0.0100 -0.0318
Cl2 O4A 1 1.4200 0.0100 -0.0024
Cl2 O2A 1 1.4200 0.0100 -0.0454
Cl2 O3A 1 1.4200 0.0100 -0.0152

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
O2 0.0100
O3 0.0100
O4 0.0100
O5 0.0100
O5A 0.0100
O4A 0.0100
O2A 0.0100
O3A 0.0100
#==END
