# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_20170619c-ddf2022
_database_code_depnum_ccdc_archive 'CCDC 1860766'
loop_
_audit_author_name
_audit_author_address
'Dafa Chen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-01-23 deposited with the CCDC.	2019-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H39 N2 O3 P2 Ru, Cl, 3(C H2 Cl2)'
_chemical_formula_sum            'C52 H45 Cl7 N2 O3 P2 Ru'
_chemical_formula_weight         1157.06
_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'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8566(5)
_cell_length_b                   14.8810(5)
_cell_length_c                   15.3961(5)
_cell_angle_alpha                83.417(3)
_cell_angle_beta                 87.037(3)
_cell_angle_gamma                74.939(3)
_cell_volume                     2605.17(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7673
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.2360
_cell_measurement_theta_min      3.4640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24051
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.154
_diffrn_reflns_theta_min         3.017
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9737
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  40.00   1.00   15.00    --   18.81 -57.00   0.00   90
  2  ω     -2.00  69.00   1.00   15.00    --   18.81-113.00-140.00   71
  3  ω     41.00  88.00   1.00   15.00    --   18.81  57.00 150.00   47
  4  ω     -4.00  76.00   1.00   15.00    --   18.81  77.00  90.00   80
  5  ω    -92.00 -66.00   1.00   15.00    --  -19.74 -37.00  90.00   26
  6  ω    -57.00 -30.00   1.00   15.00    --  -19.74 -57.00 -30.00   27
  7  ω    -84.00  10.00   1.00   15.00    --  -19.74 -77.00 -90.00   94
  8  ω    -15.00  32.00   1.00   15.00    --  -19.74  19.00  90.00   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0388915000
_diffrn_orient_matrix_UB_12      -0.0293769000
_diffrn_orient_matrix_UB_13      0.0042437000
_diffrn_orient_matrix_UB_21      0.0109952000
_diffrn_orient_matrix_UB_22      -0.0098452000
_diffrn_orient_matrix_UB_23      0.0454029000
_diffrn_orient_matrix_UB_31      -0.0469733000
_diffrn_orient_matrix_UB_32      0.0387770000
_diffrn_orient_matrix_UB_33      0.0085105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9201
_reflns_number_total             11974
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    ?
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.540
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         11974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0975
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.056
_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)+(0.1149P)²+7.3346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2270
_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:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C51(H51A,H51B), C50(H50A,H50B)
2.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C13(H13), C32(H32), C38(H38), C9(H9), C36(H36), C29(H29), C35(H35),
 C7(H7), C19(H19), C45(H45), C40(H40), C47(H47), C8(H8), C42(H42), C3(H3),
 C39(H39), C48(H48), C41(H41), C4(H4), C46(H46), C25(H25), C2(H2), C23(H23),
 C16(H16), C26(H26), C33(H33), C34(H34), C28(H28), C14(H14), C20(H20), C15(H15),
  C27(H27), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.57952(3) 0.63092(3) 0.73684(2) 0.02584(13) Uani 1 1 d . . . . .
P1 P 0.77602(11) 0.63324(9) 0.73268(8) 0.0277(3) Uani 1 1 d . . . . .
P2 P 0.38488(11) 0.61501(8) 0.76553(8) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.6113(3) 0.5660(2) 0.8636(2) 0.0334(8) Uani 1 1 d . . . . .
O1 O 0.5781(4) 0.6560(3) 0.5267(2) 0.0383(8) Uani 1 1 d . . . . .
N2 N 0.5470(4) 0.7450(3) 0.8049(3) 0.0278(8) Uani 1 1 d . . . . .
N1 N 0.5266(4) 0.7442(3) 0.6379(3) 0.0283(8) Uani 1 1 d . . . . .
C17 C 0.8345(5) 0.6281(4) 0.8416(3) 0.0328(11) Uani 1 1 d . . . . .
C31 C 0.3207(4) 0.6641(4) 0.8662(3) 0.0312(10) Uani 1 1 d . . . . .
C6 C 0.4981(5) 0.8315(3) 0.7640(3) 0.0313(10) Uani 1 1 d . . . . .
C5 C 0.4854(4) 0.8306(3) 0.6692(3) 0.0308(10) Uani 1 1 d . . . . .
C24 C 0.7986(4) 0.7414(4) 0.6755(4) 0.0352(11) Uani 1 1 d . . . . .
C43 C 0.2807(4) 0.6642(3) 0.6784(3) 0.0303(10) Uani 1 1 d . . . . .
C49 C 0.6081(4) 0.5278(4) 0.6724(4) 0.0350(11) Uani 1 1 d . . . . .
C10 C 0.5709(4) 0.7305(4) 0.8896(3) 0.0318(10) Uani 1 1 d . . . . .
C37 C 0.3788(5) 0.4932(3) 0.7842(3) 0.0306(10) Uani 1 1 d . . . . .
C44 C 0.3159(5) 0.6384(4) 0.5955(4) 0.0381(12) Uani 1 1 d . . . . .
H44 H 0.3890 0.5979 0.5874 0.046 Uiso 1 1 calc R . . . .
C11 C 0.6366(5) 0.6285(4) 0.9177(3) 0.0334(11) Uani 1 1 d . . . . .
H11 H 0.6112 0.6118 0.9776 0.040 Uiso 1 1 calc R . . . .
C12 C 0.7658(5) 0.6253(4) 0.9186(3) 0.0332(11) Uani 1 1 d . . . . .
C13 C 0.8206(5) 0.6189(4) 0.9982(4) 0.0442(13) Uani 1 1 d . . . . .
H13 H 0.7773 0.6152 1.0500 0.053 Uiso 1 1 calc R . . . .
C32 C 0.2777(5) 0.7597(4) 0.8685(4) 0.0381(12) Uani 1 1 d . . . . .
H32 H 0.2765 0.7995 0.8172 0.046 Uiso 1 1 calc R . . . .
C18 C 0.8818(4) 0.5348(4) 0.6894(3) 0.0344(11) Uani 1 1 d . . . . .
C38 C 0.2831(5) 0.4642(4) 0.7610(3) 0.0338(11) Uani 1 1 d . . . . .
H38 H 0.2183 0.5077 0.7366 0.041 Uiso 1 1 calc R . . . .
C9 C 0.5445(5) 0.8053(4) 0.9401(4) 0.0408(13) Uani 1 1 d . . . . .
H9 H 0.5617 0.7966 0.9992 0.049 Uiso 1 1 calc R . . . .
C36 C 0.3246(5) 0.6068(4) 0.9446(4) 0.0373(12) Uani 1 1 d . . . . .
H36 H 0.3555 0.5426 0.9448 0.045 Uiso 1 1 calc R . . . .
C29 C 0.8062(5) 0.8144(4) 0.7211(4) 0.0439(13) Uani 1 1 d . . . . .
H29 H 0.8089 0.8061 0.7818 0.053 Uiso 1 1 calc R . . . .
C35 C 0.2835(5) 0.6434(5) 1.0220(4) 0.0456(14) Uani 1 1 d . . . . .
H35 H 0.2852 0.6038 1.0735 0.055 Uiso 1 1 calc R . . . .
C7 C 0.4681(5) 0.9083(4) 0.8113(4) 0.0403(12) Uani 1 1 d . . . . .
H7 H 0.4333 0.9677 0.7846 0.048 Uiso 1 1 calc R . . . .
C19 C 0.9715(5) 0.5442(5) 0.6301(4) 0.0431(13) Uani 1 1 d . . . . .
H19 H 0.9786 0.6035 0.6082 0.052 Uiso 1 1 calc R . . . .
C45 C 0.2437(5) 0.6719(5) 0.5241(4) 0.0454(14) Uani 1 1 d . . . . .
H45 H 0.2686 0.6540 0.4690 0.054 Uiso 1 1 calc R . . . .
C1 C 0.5297(4) 0.7410(4) 0.5514(3) 0.0320(10) Uani 1 1 d . . . . .
C40 C 0.3790(6) 0.3044(4) 0.8125(4) 0.0436(14) Uani 1 1 d . . . . .
H40 H 0.3798 0.2414 0.8209 0.052 Uiso 1 1 calc R . . . .
C47 C 0.0995(5) 0.7577(4) 0.6170(4) 0.0456(14) Uani 1 1 d . . . . .
H47 H 0.0266 0.7987 0.6245 0.055 Uiso 1 1 calc R . . . .
C8 C 0.4915(6) 0.8935(4) 0.8995(4) 0.0468(14) Uani 1 1 d . . . . .
H8 H 0.4713 0.9440 0.9327 0.056 Uiso 1 1 calc R . . . .
C42 C 0.4738(5) 0.4269(4) 0.8241(4) 0.0392(12) Uani 1 1 d . . . . .
H42 H 0.5376 0.4455 0.8411 0.047 Uiso 1 1 calc R . . . .
C3 C 0.4404(6) 0.9049(4) 0.5252(4) 0.0446(14) Uani 1 1 d . . . . .
H3 H 0.4089 0.9581 0.4876 0.054 Uiso 1 1 calc R . . . .
C39 C 0.2851(6) 0.3684(4) 0.7746(3) 0.0406(13) Uani 1 1 d . . . . .
H39 H 0.2221 0.3485 0.7577 0.049 Uiso 1 1 calc R . . . .
C48 C 0.1701(5) 0.7238(4) 0.6893(4) 0.0371(12) Uani 1 1 d . . . . .
H48 H 0.1436 0.7408 0.7445 0.044 Uiso 1 1 calc R . . . .
C41 C 0.4718(5) 0.3331(4) 0.8382(4) 0.0424(13) Uani 1 1 d . . . . .
H41 H 0.5342 0.2895 0.8653 0.051 Uiso 1 1 calc R . . . .
C4 C 0.4402(5) 0.9108(4) 0.6148(4) 0.0381(12) Uani 1 1 d . . . . .
H4 H 0.4101 0.9678 0.6375 0.046 Uiso 1 1 calc R . . . .
C46 C 0.1346(5) 0.7322(5) 0.5356(4) 0.0464(14) Uani 1 1 d . . . . .
H46 H 0.0857 0.7550 0.4883 0.056 Uiso 1 1 calc R . . . .
C25 C 0.7895(5) 0.7562(5) 0.5848(4) 0.0441(14) Uani 1 1 d . . . . .
H25 H 0.7829 0.7081 0.5534 0.053 Uiso 1 1 calc R . . . .
C30 C 0.5907(6) 0.6448(5) 0.4340(4) 0.0495(15) Uani 1 1 d . . . . .
H30A H 0.5150 0.6536 0.4100 0.074 Uiso 1 1 calc GR . . . .
H30B H 0.6375 0.5830 0.4259 0.074 Uiso 1 1 calc GR . . . .
H30C H 0.6280 0.6903 0.4048 0.074 Uiso 1 1 calc GR . . . .
O3 O 0.6238(4) 0.4655(3) 0.6318(3) 0.0498(11) Uani 1 1 d . . . . .
C2 C 0.4868(5) 0.8214(4) 0.4922(4) 0.0424(13) Uani 1 1 d . . . . .
H2 H 0.4900 0.8175 0.4322 0.051 Uiso 1 1 calc R . . . .
C23 C 0.8742(6) 0.4455(4) 0.7222(5) 0.0498(15) Uani 1 1 d . . . . .
H23 H 0.8143 0.4382 0.7617 0.060 Uiso 1 1 calc R . . . .
C16 C 0.9515(5) 0.6271(4) 0.8471(4) 0.0429(13) Uani 1 1 d . . . . .
H16 H 0.9968 0.6288 0.7961 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7903(6) 0.8446(5) 0.5410(5) 0.0583(19) Uani 1 1 d . . . . .
H26 H 0.7833 0.8550 0.4806 0.070 Uiso 1 1 calc R . . . .
C33 C 0.2366(6) 0.7971(4) 0.9460(4) 0.0492(15) Uani 1 1 d . . . . .
H33 H 0.2068 0.8613 0.9463 0.059 Uiso 1 1 calc R . . . .
C34 C 0.2399(6) 0.7386(5) 1.0230(4) 0.0539(16) Uani 1 1 d . . . . .
H34 H 0.2128 0.7634 1.0752 0.065 Uiso 1 1 calc R . . . .
C28 C 0.8098(6) 0.9006(4) 0.6762(5) 0.0558(17) Uani 1 1 d . . . . .
H28 H 0.8181 0.9487 0.7070 0.067 Uiso 1 1 calc R . . . .
C14 C 0.9363(6) 0.6179(5) 1.0021(4) 0.0527(16) Uani 1 1 d . . . . .
H14 H 0.9700 0.6133 1.0562 0.063 Uiso 1 1 calc R . . . .
C20 C 1.0509(6) 0.4648(6) 0.6036(4) 0.0577(19) Uani 1 1 d . . . . .
H20 H 1.1098 0.4712 0.5629 0.069 Uiso 1 1 calc R . . . .
C15 C 1.0023(6) 0.6235(5) 0.9276(4) 0.0532(16) Uani 1 1 d . . . . .
H15 H 1.0800 0.6249 0.9303 0.064 Uiso 1 1 calc R . . . .
C27 C 0.8013(6) 0.9149(5) 0.5869(6) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.8031 0.9727 0.5575 0.075 Uiso 1 1 calc R . . . .
C21 C 1.0425(6) 0.3768(5) 0.6374(5) 0.063(2) Uani 1 1 d . . . . .
H21 H 1.0962 0.3240 0.6200 0.075 Uiso 1 1 calc R . . . .
C22 C 0.9554(7) 0.3668(5) 0.6964(6) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.9504 0.3074 0.7194 0.077 Uiso 1 1 calc R . . . .
Cl1 Cl 0.32192(18) 0.13800(11) 0.68840(11) 0.0571(4) Uani 1 1 d . . . . .
Cl7 Cl 0.6423(3) 0.08326(19) 0.8563(2) 0.1152(11) Uani 1 1 d . . . . .
Cl6 Cl 0.7037(3) 0.1831(4) 0.6987(3) 0.1591(18) Uani 1 1 d . . . . .
C52 C 0.6150(9) 0.1153(8) 0.7453(6) 0.096(3) Uani 1 1 d . . . . .
H52A H 0.6278 0.0594 0.7155 0.115 Uiso 1 1 calc R . . . .
H52B H 0.5339 0.1498 0.7382 0.115 Uiso 1 1 calc R . . . .
Cl4 Cl 0.0630(7) -0.0315(6) 0.7776(6) 0.263(3) Uiso 1 1 d . . . . .
Cl5 Cl 0.0157(8) 0.0533(6) 0.6108(6) 0.265(3) Uiso 1 1 d . . . . .
C51 C 0.1113(18) -0.0110(14) 0.6648(13) 0.182(7) Uiso 1 1 d . . . . .
H51A H 0.1775 0.0162 0.6632 0.218 Uiso 1 1 calc R . . . .
H51B H 0.1367 -0.0702 0.6399 0.218 Uiso 1 1 calc R . . . .
C50 C 0.184(2) 0.1498(15) 0.8954(15) 0.198(8) Uiso 1 1 d . . . . .
H50A H 0.2197 0.1138 0.8478 0.238 Uiso 1 1 calc R . . . .
H50B H 0.1988 0.2115 0.8856 0.238 Uiso 1 1 calc R . . . .
Cl3 Cl 0.0308(18) 0.1566(13) 0.9083(12) 0.525(10) Uiso 1 1 d . . . . .
Cl2 Cl 0.2311(12) 0.0972(9) 0.9882(9) 0.387(6) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3364(13) . ?
Ru1 P2 2.3941(13) . ?
Ru1 O2 2.083(3) . ?
Ru1 N2 2.039(4) . ?
Ru1 N1 2.125(4) . ?
Ru1 C49 1.870(5) . ?
P1 C17 1.834(5) . ?
P1 C24 1.819(5) . ?
P1 C18 1.829(5) . ?
P2 C31 1.834(5) . ?
P2 C43 1.827(5) . ?
P2 C37 1.822(5) . ?
O2 C11 1.413(6) . ?
O1 C1 1.335(6) . ?
O1 C30 1.452(6) . ?
N2 C6 1.361(6) . ?
N2 C10 1.330(6) . ?
N1 C5 1.383(6) . ?
N1 C1 1.336(6) . ?
C17 C12 1.405(7) . ?
C17 C16 1.390(8) . ?
C31 C32 1.385(7) . ?
C31 C36 1.391(7) . ?
C6 C5 1.477(7) . ?
C6 C7 1.383(7) . ?
C5 C4 1.378(7) . ?
C24 C29 1.383(8) . ?
C24 C25 1.395(8) . ?
C43 C44 1.388(7) . ?
C43 C48 1.393(7) . ?
C49 O3 1.148(7) . ?
C10 C11 1.538(7) . ?
C10 C9 1.391(7) . ?
C37 C38 1.390(7) . ?
C37 C42 1.405(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(8) . ?
C11 H11 0.9800 . ?
C11 C12 1.522(7) . ?
C12 C13 1.399(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.387(8) . ?
C18 C19 1.390(8) . ?
C18 C23 1.390(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.412(7) . ?
C9 H9 0.9300 . ?
C9 C8 1.389(9) . ?
C36 H36 0.9300 . ?
C36 C35 1.381(8) . ?
C29 H29 0.9300 . ?
C29 C28 1.395(9) . ?
C35 H35 0.9300 . ?
C35 C34 1.377(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.394(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(8) . ?
C1 C2 1.416(8) . ?
C40 H40 0.9300 . ?
C40 C39 1.370(9) . ?
C40 C41 1.369(9) . ?
C47 H47 0.9300 . ?
C47 C48 1.394(8) . ?
C47 C46 1.364(9) . ?
C8 H8 0.9300 . ?
C42 H42 0.9300 . ?
C42 C41 1.394(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(8) . ?
C3 C2 1.366(9) . ?
C39 H39 0.9300 . ?
C48 H48 0.9300 . ?
C41 H41 0.9300 . ?
C4 H4 0.9300 . ?
C46 H46 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.409(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C2 H2 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.392(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.396(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(11) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(9) . ?
C34 H34 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.372(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(10) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(11) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.365(11) . ?
C22 H22 0.9300 . ?
Cl7 C52 1.744(10) . ?
Cl6 C52 1.717(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
Cl4 C51 1.82(2) . ?
Cl5 C51 1.497(19) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 Cl3 1.80(2) . ?
C50 Cl2 1.60(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
P1 Ru1 P2 170.25(5) . . ?
O2 Ru1 P1 85.44(11) . . ?
O2 Ru1 P2 84.81(11) . . ?
O2 Ru1 N1 156.60(15) . . ?
N2 Ru1 P1 87.15(12) . . ?
N2 Ru1 P2 91.41(12) . . ?
N2 Ru1 O2 79.60(15) . . ?
N2 Ru1 N1 77.12(16) . . ?
N1 Ru1 P1 95.69(11) . . ?
N1 Ru1 P2 93.39(11) . . ?
C49 Ru1 P1 93.14(16) . . ?
C49 Ru1 P2 88.49(16) . . ?
C49 Ru1 O2 101.53(19) . . ?
C49 Ru1 N2 178.8(2) . . ?
C49 Ru1 N1 101.7(2) . . ?
C17 P1 Ru1 112.95(18) . . ?
C24 P1 Ru1 111.96(17) . . ?
C24 P1 C17 104.2(3) . . ?
C24 P1 C18 108.5(3) . . ?
C18 P1 Ru1 117.34(18) . . ?
C18 P1 C17 100.6(2) . . ?
C31 P2 Ru1 112.33(16) . . ?
C43 P2 Ru1 116.14(16) . . ?
C43 P2 C31 107.6(2) . . ?
C37 P2 Ru1 112.64(17) . . ?
C37 P2 C31 103.7(2) . . ?
C37 P2 C43 103.3(2) . . ?
C11 O2 Ru1 110.2(3) . . ?
C1 O1 C30 118.8(4) . . ?
C6 N2 Ru1 119.8(3) . . ?
C10 N2 Ru1 117.5(3) . . ?
C10 N2 C6 122.6(4) . . ?
C5 N1 Ru1 114.2(3) . . ?
C1 N1 Ru1 127.8(3) . . ?
C1 N1 C5 118.0(4) . . ?
C12 C17 P1 122.6(4) . . ?
C16 C17 P1 117.9(4) . . ?
C16 C17 C12 119.5(5) . . ?
C32 C31 P2 121.2(4) . . ?
C32 C31 C36 117.9(5) . . ?
C36 C31 P2 120.5(4) . . ?
N2 C6 C5 112.6(4) . . ?
N2 C6 C7 120.1(5) . . ?
C7 C6 C5 127.3(5) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 N1 122.1(5) . . ?
C4 C5 C6 122.4(5) . . ?
C29 C24 P1 121.0(4) . . ?
C29 C24 C25 119.2(5) . . ?
C25 C24 P1 119.0(5) . . ?
C44 C43 P2 116.3(4) . . ?
C44 C43 C48 118.5(5) . . ?
C48 C43 P2 125.2(4) . . ?
O3 C49 Ru1 178.6(5) . . ?
N2 C10 C11 112.4(4) . . ?
N2 C10 C9 119.9(5) . . ?
C9 C10 C11 127.6(5) . . ?
C38 C37 P2 122.2(4) . . ?
C38 C37 C42 119.2(5) . . ?
C42 C37 P2 118.6(4) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(5) . . ?
C45 C44 H44 119.4 . . ?
O2 C11 C10 111.8(4) . . ?
O2 C11 H11 108.1 . . ?
O2 C11 C12 113.4(4) . . ?
C10 C11 H11 108.1 . . ?
C12 C11 C10 107.1(4) . . ?
C12 C11 H11 108.1 . . ?
C17 C12 C11 122.5(4) . . ?
C13 C12 C17 117.6(5) . . ?
C13 C12 C11 119.9(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(6) . . ?
C14 C13 H13 119.0 . . ?
C31 C32 H32 119.4 . . ?
C31 C32 C33 121.1(5) . . ?
C33 C32 H32 119.4 . . ?
C19 C18 P1 124.1(5) . . ?
C23 C18 P1 116.9(4) . . ?
C23 C18 C19 118.9(5) . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(5) . . ?
C39 C38 H38 120.2 . . ?
C10 C9 H9 121.0 . . ?
C8 C9 C10 118.0(5) . . ?
C8 C9 H9 121.0 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.3(5) . . ?
C35 C36 H36 119.4 . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.2(6) . . ?
C28 C29 H29 119.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C34 C35 H35 120.0 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(5) . . ?
C8 C7 H7 121.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
O1 C1 N1 113.9(4) . . ?
O1 C1 C2 123.7(5) . . ?
N1 C1 C2 122.3(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C41 C40 C39 120.1(5) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C46 C47 C48 121.7(6) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 C9 121.9(5) . . ?
C7 C8 H8 119.1 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.7(5) . . ?
C41 C42 H42 120.2 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(5) . . ?
C40 C39 H39 119.8 . . ?
C43 C48 C47 119.6(5) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C40 C41 C42 120.9(6) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C5 C4 C3 118.6(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(7) . . ?
C26 C25 H25 120.2 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C18 C23 H23 119.7 . . ?
C18 C23 C22 120.5(7) . . ?
C22 C23 H23 119.7 . . ?
C17 C16 H16 119.4 . . ?
C17 C16 C15 121.3(6) . . ?
C15 C16 H16 119.4 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H26 119.9 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(6) . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 119.7(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C29 C28 H28 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H14 119.7 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.0(6) . . ?
C14 C15 H15 120.5 . . ?
C26 C27 C28 120.3(6) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(6) . . ?
C22 C21 H21 119.9 . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 H22 119.9 . . ?
Cl7 C52 H52A 109.3 . . ?
Cl7 C52 H52B 109.3 . . ?
Cl6 C52 Cl7 111.5(6) . . ?
Cl6 C52 H52A 109.3 . . ?
Cl6 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
Cl4 C51 H51A 109.3 . . ?
Cl4 C51 H51B 109.3 . . ?
Cl5 C51 Cl4 111.4(13) . . ?
Cl5 C51 H51A 109.3 . . ?
Cl5 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
H50A C50 H50B 109.4 . . ?
Cl3 C50 H50A 111.6 . . ?
Cl3 C50 H50B 111.6 . . ?
Cl2 C50 H50A 111.6 . . ?
Cl2 C50 H50B 111.6 . . ?
Cl2 C50 Cl3 100.9(14) . . ?

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 C17 C12 -1.3(5) . . . . ?
Ru1 P1 C17 C16 178.7(4) . . . . ?
Ru1 P1 C24 C29 97.1(4) . . . . ?
Ru1 P1 C24 C25 -72.7(4) . . . . ?
Ru1 P1 C18 C19 134.8(4) . . . . ?
Ru1 P1 C18 C23 -48.7(5) . . . . ?
Ru1 P2 C31 C32 77.6(4) . . . . ?
Ru1 P2 C31 C36 -96.0(4) . . . . ?
Ru1 P2 C43 C44 50.5(5) . . . . ?
Ru1 P2 C43 C48 -130.3(4) . . . . ?
Ru1 P2 C37 C38 -148.3(4) . . . . ?
Ru1 P2 C37 C42 32.2(5) . . . . ?
Ru1 O2 C11 C10 31.9(5) . . . . ?
Ru1 O2 C11 C12 -89.4(4) . . . . ?
Ru1 N2 C6 C5 -5.6(6) . . . . ?
Ru1 N2 C6 C7 175.3(4) . . . . ?
Ru1 N2 C10 C11 8.3(5) . . . . ?
Ru1 N2 C10 C9 -176.5(4) . . . . ?
Ru1 N1 C5 C6 7.0(5) . . . . ?
Ru1 N1 C5 C4 -175.6(4) . . . . ?
Ru1 N1 C1 O1 -3.8(6) . . . . ?
Ru1 N1 C1 C2 177.1(4) . . . . ?
P1 C17 C12 C11 -1.5(7) . . . . ?
P1 C17 C12 C13 178.3(4) . . . . ?
P1 C17 C16 C15 179.8(5) . . . . ?
P1 C24 C29 C28 -172.5(5) . . . . ?
P1 C24 C25 C26 171.1(4) . . . . ?
P1 C18 C19 C20 177.4(4) . . . . ?
P1 C18 C23 C22 -176.4(5) . . . . ?
P2 C31 C32 C33 -175.6(5) . . . . ?
P2 C31 C36 C35 175.8(4) . . . . ?
P2 C43 C44 C45 -179.8(5) . . . . ?
P2 C43 C48 C47 179.1(4) . . . . ?
P2 C37 C38 C39 178.0(4) . . . . ?
P2 C37 C42 C41 -179.2(4) . . . . ?
O2 C11 C12 C17 47.8(7) . . . . ?
O2 C11 C12 C13 -132.0(5) . . . . ?
O1 C1 C2 C3 -179.2(5) . . . . ?
N2 C6 C5 N1 -1.3(6) . . . . ?
N2 C6 C5 C4 -178.6(5) . . . . ?
N2 C6 C7 C8 1.2(8) . . . . ?
N2 C10 C11 O2 -27.0(6) . . . . ?
N2 C10 C11 C12 97.8(5) . . . . ?
N2 C10 C9 C8 1.0(8) . . . . ?
N1 C5 C4 C3 -2.6(8) . . . . ?
N1 C1 C2 C3 -0.1(9) . . . . ?
C17 P1 C24 C29 -25.3(5) . . . . ?
C17 P1 C24 C25 164.9(4) . . . . ?
C17 P1 C18 C19 -102.3(5) . . . . ?
C17 P1 C18 C23 74.2(5) . . . . ?
C17 C12 C13 C14 1.7(9) . . . . ?
C17 C16 C15 C14 2.1(10) . . . . ?
C31 P2 C43 C44 177.3(4) . . . . ?
C31 P2 C43 C48 -3.5(5) . . . . ?
C31 P2 C37 C38 90.0(5) . . . . ?
C31 P2 C37 C42 -89.5(5) . . . . ?
C31 C32 C33 C34 1.1(10) . . . . ?
C31 C36 C35 C34 -1.4(9) . . . . ?
C6 N2 C10 C11 -174.4(4) . . . . ?
C6 N2 C10 C9 0.8(7) . . . . ?
C6 C5 C4 C3 174.6(5) . . . . ?
C6 C7 C8 C9 0.7(9) . . . . ?
C5 N1 C1 O1 175.6(4) . . . . ?
C5 N1 C1 C2 -3.5(7) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
C24 P1 C17 C12 120.4(5) . . . . ?
C24 P1 C17 C16 -59.6(5) . . . . ?
C24 P1 C18 C19 6.7(5) . . . . ?
C24 P1 C18 C23 -176.8(5) . . . . ?
C24 C29 C28 C27 2.5(9) . . . . ?
C24 C25 C26 C27 0.8(9) . . . . ?
C43 P2 C31 C32 -51.5(5) . . . . ?
C43 P2 C31 C36 135.0(4) . . . . ?
C43 P2 C37 C38 -22.2(5) . . . . ?
C43 P2 C37 C42 158.3(4) . . . . ?
C43 C44 C45 C46 -0.1(9) . . . . ?
C10 N2 C6 C5 177.1(4) . . . . ?
C10 N2 C6 C7 -1.9(7) . . . . ?
C10 C11 C12 C17 -76.1(6) . . . . ?
C10 C11 C12 C13 104.1(6) . . . . ?
C10 C9 C8 C7 -1.8(9) . . . . ?
C37 P2 C31 C32 -160.5(4) . . . . ?
C37 P2 C31 C36 26.0(5) . . . . ?
C37 P2 C43 C44 -73.4(4) . . . . ?
C37 P2 C43 C48 105.9(5) . . . . ?
C37 C38 C39 C40 1.7(8) . . . . ?
C37 C42 C41 C40 0.8(9) . . . . ?
C44 C43 C48 C47 -1.7(8) . . . . ?
C44 C45 C46 C47 0.0(10) . . . . ?
C11 C10 C9 C8 175.5(5) . . . . ?
C11 C12 C13 C14 -178.5(6) . . . . ?
C12 C17 C16 C15 -0.2(9) . . . . ?
C12 C13 C14 C15 0.2(10) . . . . ?
C13 C14 C15 C16 -2.2(11) . . . . ?
C32 C31 C36 C35 2.1(8) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C18 P1 C17 C12 -127.2(5) . . . . ?
C18 P1 C17 C16 52.8(5) . . . . ?
C18 P1 C24 C29 -131.8(5) . . . . ?
C18 P1 C24 C25 58.4(5) . . . . ?
C18 C19 C20 C21 -1.5(9) . . . . ?
C18 C23 C22 C21 -1.0(11) . . . . ?
C38 C37 C42 C41 1.3(8) . . . . ?
C9 C10 C11 O2 158.2(5) . . . . ?
C9 C10 C11 C12 -77.0(6) . . . . ?
C36 C31 C32 C33 -1.9(8) . . . . ?
C36 C35 C34 C33 0.6(10) . . . . ?
C29 C24 C25 C26 1.1(8) . . . . ?
C29 C28 C27 C26 -0.6(10) . . . . ?
C7 C6 C5 N1 177.7(5) . . . . ?
C7 C6 C5 C4 0.3(9) . . . . ?
C19 C18 C23 C22 0.3(9) . . . . ?
C19 C20 C21 C22 0.8(11) . . . . ?
C1 N1 C5 C6 -172.4(4) . . . . ?
C1 N1 C5 C4 4.9(7) . . . . ?
C42 C37 C38 C39 -2.5(8) . . . . ?
C39 C40 C41 C42 -1.7(9) . . . . ?
C48 C43 C44 C45 1.0(8) . . . . ?
C48 C47 C46 C45 -0.8(10) . . . . ?
C41 C40 C39 C38 0.5(9) . . . . ?
C4 C3 C2 C1 2.6(9) . . . . ?
C46 C47 C48 C43 1.7(9) . . . . ?
C25 C24 C29 C28 -2.7(8) . . . . ?
C25 C26 C27 C28 -1.0(10) . . . . ?
C30 O1 C1 N1 -177.4(5) . . . . ?
C30 O1 C1 C2 1.7(8) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C23 C18 C19 C20 0.9(8) . . . . ?
C16 C17 C12 C11 178.5(5) . . . . ?
C16 C17 C12 C13 -1.7(8) . . . . ?
C20 C21 C22 C23 0.5(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.798
####################################################################### 
# 
# 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_20181018f_0m
_database_code_depnum_ccdc_archive 'CCDC 1892620'
loop_
_audit_author_name
_audit_author_address
'Dafa Chen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H36 N2 O3 P2 Ru, 0.5(C H2 Cl2), 2.5(C H4 O)'
_chemical_formula_sum            'C51 H47 Cl N2 O5.50 P2 Ru'
_chemical_formula_weight         974.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.7433(6)
_cell_length_b                   19.4520(9)
_cell_length_c                   21.6447(11)
_cell_angle_alpha                72.075(2)
_cell_angle_beta                 79.871(2)
_cell_angle_gamma                89.554(2)
_cell_volume                     4625.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.225
_cell_measurement_theta_min      2.277
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.840
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1430 before and 0.0859 after correction.
The Ratio of minimum to maximum transmission is 0.6765.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.276
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker PHOTON \/cò detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'ImuS 3.0'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16005
_reflns_number_total             22855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.108
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.133
_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     1151
_refine_ls_number_reflns         22855
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.033
_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)+(0.0803P)²+12.1996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1683
_refine_ls_wR_factor_ref         0.1919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11A of O11, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H12 of O12, H10 of O10, H9A of O9, H8A of O8, H7A of O7
2. Restrained distances
 H11A-O3
 2.4 with sigma of 0.01
 H11A-O11
 0.84 with sigma of 0.001
3. Rigid bond restraints
 O11, C102, O12, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O11 \\sim C102 \\sim O12 \\sim C103: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(O12)=Sof(H12)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(H10L)=1-FVAR(1)
 Sof(O11)=Sof(H11A)=Sof(C102)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(1)
 Fixed Y: O12(0.0849) C103(0.02208)
6.a Riding coordinates:
 O7(H7A), O8(H8A), O9(H9A), O10(H10)
6.b Rotating group:
 O11(H11A)
6.c Ternary CH refined with riding coordinates:
 C11(H11), C58(H58)
6.d Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B)
6.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16),
 C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82), C84(H84), C85(H85),
  C86(H86), C87(H87), C88(H88), C90(H90), C91(H91), C92(H92), C93(H93), C94(H94)
6.f Idealised Me refined as rotating group:
 C98(H98A,H98B,H98C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C101(H10D,
 H10E,H10F), C102(H10G,H10H,H10I), C103(H10J,H10K,H10L)
6.g Idealised tetrahedral OH refined as rotating group:
 O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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 0.04124(3) 0.85785(2) 0.22460(2) 0.01808(9) Uani 1 1 d . . . . .
Ru2 Ru 0.31984(3) 0.35587(2) 0.22614(2) 0.01850(9) Uani 1 1 d . . . . .
Cl1 Cl -0.26957(18) 0.59935(10) 0.42266(9) 0.0649(5) Uani 1 1 d . . . . .
Cl2 Cl -0.1064(3) 0.52832(13) 0.34860(14) 0.1142(11) Uani 1 1 d . . . . .
P1 P -0.15983(10) 0.85379(6) 0.23546(6) 0.0217(2) Uani 1 1 d . . . . .
P2 P 0.24678(10) 0.87120(6) 0.19699(6) 0.0216(2) Uani 1 1 d . . . . .
P3 P 0.51369(10) 0.35116(6) 0.23803(6) 0.0218(2) Uani 1 1 d . . . . .
P4 P 0.13169(10) 0.37055(6) 0.19870(6) 0.0206(2) Uani 1 1 d . . . . .
O1 O 0.0282(3) 0.72814(18) 0.36663(17) 0.0335(8) Uani 1 1 d . . . . .
O2 O 0.0386(3) 0.90888(16) 0.12356(15) 0.0230(6) Uani 1 1 d . . . . .
O3 O 0.2463(3) 0.21839(17) 0.36061(17) 0.0328(8) Uani 1 1 d D . . . .
O4 O 0.3844(3) 0.41317(17) 0.12633(15) 0.0242(7) Uani 1 1 d . . . . .
O5 O 0.0639(4) 0.69955(18) 0.2382(2) 0.0400(9) Uani 1 1 d . . . . .
O6 O 0.2955(3) 0.20130(18) 0.22821(19) 0.0379(9) Uani 1 1 d . . . . .
O7 O 0.1461(5) 0.6059(2) 0.4088(2) 0.0667(14) Uani 1 1 d . . . . .
H7A H 0.1129 0.6449 0.3971 0.100 Uiso 1 1 d R . . . .
O8 O 0.1041(4) 0.0947(2) 0.4129(2) 0.0480(10) Uani 1 1 d . . . . .
H8A H 0.1471 0.1318 0.3917 0.072 Uiso 1 1 d R . . . .
O9 O 0.5093(3) 0.3580(2) 0.03657(18) 0.0391(9) Uani 1 1 d . . . . .
H9A H 0.4751 0.3773 0.0639 0.059 Uiso 1 1 d R . . . .
O10 O 0.9659(3) 0.8521(2) 0.03640(19) 0.0398(9) Uani 1 1 d . . . . .
H10 H 0.9860 0.8751 0.0602 0.060 Uiso 1 1 d R . . . .
O11 O 0.4184(6) 0.1243(4) 0.3826(5) 0.055(3) Uani 0.547(8) 1 d D U P A 1
H11A H 0.4336 0.1686 0.3622 0.066 Uiso 0.547(8) 1 d DGR . P A 1
O12 O 0.4225(9) 0.0849 0.3432(6) 0.062(3) Uani 0.453(8) 1 d . U P A 2
H12 H 0.4589 0.1092 0.3059 0.093 Uiso 0.453(8) 1 calc GR . P A 2
N1 N 0.0442(3) 0.85085(19) 0.32296(18) 0.0203(7) Uani 1 1 d . . . . .
N2 N 0.0318(3) 0.96321(19) 0.22245(18) 0.0202(7) Uani 1 1 d . . . . .
N3 N 0.2539(3) 0.3419(2) 0.32578(18) 0.0218(8) Uani 1 1 d . . . . .
N4 N 0.3260(3) 0.45908(19) 0.23037(19) 0.0223(8) Uani 1 1 d . . . . .
C1 C 0.0449(4) 0.7883(2) 0.3746(2) 0.0246(9) Uani 1 1 d . . . . .
C2 C 0.0661(5) 0.7949(3) 0.4353(2) 0.0334(11) Uani 1 1 d . . . . .
H2 H 0.0719 0.7524 0.4706 0.040 Uiso 1 1 calc R . . . .
C3 C 0.0784(5) 0.8607(3) 0.4439(3) 0.0401(13) Uani 1 1 d . . . . .
H3 H 0.0930 0.8636 0.4848 0.048 Uiso 1 1 calc R . . . .
C4 C 0.0694(5) 0.9240(3) 0.3926(2) 0.0352(12) Uani 1 1 d . . . . .
H4 H 0.0750 0.9702 0.3985 0.042 Uiso 1 1 calc R . . . .
C5 C 0.0523(4) 0.9173(2) 0.3335(2) 0.0234(9) Uani 1 1 d . . . . .
C6 C 0.0424(4) 0.9806(2) 0.2770(2) 0.0213(9) Uani 1 1 d . . . . .
C7 C 0.0427(4) 1.0532(3) 0.2742(3) 0.0306(11) Uani 1 1 d . . . . .
H7 H 0.0493 1.0668 0.3120 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0333(5) 1.1050(3) 0.2151(3) 0.0353(12) Uani 1 1 d . . . . .
H8 H 0.0353 1.1547 0.2123 0.042 Uiso 1 1 calc R . . . .
C9 C 0.0208(4) 1.0854(3) 0.1601(3) 0.0319(11) Uani 1 1 d . . . . .
H9 H 0.0131 1.1211 0.1199 0.038 Uiso 1 1 calc R . . . .
C10 C 0.0200(4) 1.0128(2) 0.1653(2) 0.0215(9) Uani 1 1 d . . . . .
C11 C -0.0062(4) 0.9784(2) 0.1144(2) 0.0234(9) Uani 1 1 d . . . . .
H11 H 0.0291 1.0105 0.0693 0.028 Uiso 1 1 calc R . . . .
C12 C -0.1374(4) 0.9777(2) 0.1211(2) 0.0222(9) Uani 1 1 d . . . . .
C13 C -0.2110(4) 0.9258(2) 0.1706(2) 0.0225(9) Uani 1 1 d . . . . .
C14 C -0.3298(4) 0.9295(3) 0.1734(2) 0.0295(10) Uani 1 1 d . . . . .
H14 H -0.3798 0.8931 0.2063 0.035 Uiso 1 1 calc R . . . .
C15 C -0.3777(4) 0.9849(3) 0.1292(3) 0.0337(11) Uani 1 1 d . . . . .
H15 H -0.4593 0.9870 0.1324 0.040 Uiso 1 1 calc R . . . .
C16 C -0.3038(4) 1.0371(3) 0.0804(3) 0.0321(11) Uani 1 1 d . . . . .
H16 H -0.3351 1.0755 0.0501 0.039 Uiso 1 1 calc R . . . .
C17 C -0.1857(4) 1.0335(2) 0.0757(2) 0.0266(10) Uani 1 1 d . . . . .
H17 H -0.1361 1.0691 0.0416 0.032 Uiso 1 1 calc R . . . .
C18 C -0.2326(4) 0.8708(3) 0.3104(2) 0.0311(11) Uani 1 1 d . . . . .
C19 C -0.2482(5) 0.8147(4) 0.3708(3) 0.0471(15) Uani 1 1 d . . . . .
H19 H -0.2264 0.7671 0.3726 0.057 Uiso 1 1 calc R . . . .
C20 C -0.2974(5) 0.8313(5) 0.4287(3) 0.064(2) Uani 1 1 d . . . . .
H20 H -0.3125 0.7936 0.4697 0.076 Uiso 1 1 calc R . . . .
C21 C -0.3237(6) 0.9005(6) 0.4270(4) 0.070(2) Uani 1 1 d . . . . .
H21 H -0.3560 0.9105 0.4666 0.084 Uiso 1 1 calc R . . . .
C22 C -0.3035(6) 0.9556(5) 0.3680(4) 0.063(2) Uani 1 1 d . . . . .
H22 H -0.3199 1.0038 0.3671 0.075 Uiso 1 1 calc R . . . .
C23 C -0.2590(5) 0.9409(4) 0.3096(3) 0.0432(14) Uani 1 1 d . . . . .
H23 H -0.2467 0.9791 0.2689 0.052 Uiso 1 1 calc R . . . .
C24 C -0.2321(4) 0.7731(2) 0.2301(3) 0.0298(11) Uani 1 1 d . . . . .
C25 C -0.1779(5) 0.7409(3) 0.1842(3) 0.0332(11) Uani 1 1 d . . . . .
H25 H -0.1046 0.7601 0.1582 0.040 Uiso 1 1 calc R . . . .
C26 C -0.2299(5) 0.6810(3) 0.1760(3) 0.0465(15) Uani 1 1 d . . . . .
H26 H -0.1920 0.6591 0.1448 0.056 Uiso 1 1 calc R . . . .
C27 C -0.3379(6) 0.6533(3) 0.2139(4) 0.0548(18) Uani 1 1 d . . . . .
H27 H -0.3741 0.6125 0.2086 0.066 Uiso 1 1 calc R . . . .
C28 C -0.3916(5) 0.6850(3) 0.2588(4) 0.0502(16) Uani 1 1 d . . . . .
H28 H -0.4652 0.6659 0.2845 0.060 Uiso 1 1 calc R . . . .
C29 C -0.3402(5) 0.7448(3) 0.2674(3) 0.0393(13) Uani 1 1 d . . . . .
H29 H -0.3788 0.7663 0.2987 0.047 Uiso 1 1 calc R . . . .
C30 C 0.3015(4) 0.9638(2) 0.1494(2) 0.0236(9) Uani 1 1 d . . . . .
C31 C 0.2997(4) 1.0175(3) 0.1801(3) 0.0352(12) Uani 1 1 d . . . . .
H31 H 0.2718 1.0058 0.2263 0.042 Uiso 1 1 calc R . . . .
C32 C 0.3386(5) 1.0877(3) 0.1433(3) 0.0426(14) Uani 1 1 d . . . . .
H32 H 0.3378 1.1241 0.1643 0.051 Uiso 1 1 calc R . . . .
C33 C 0.3785(5) 1.1051(3) 0.0760(3) 0.0403(13) Uani 1 1 d . . . . .
H33 H 0.4066 1.1531 0.0511 0.048 Uiso 1 1 calc R . . . .
C34 C 0.3777(5) 1.0532(3) 0.0450(3) 0.0357(12) Uani 1 1 d . . . . .
H34 H 0.4031 1.0656 -0.0014 0.043 Uiso 1 1 calc R . . . .
C35 C 0.3398(4) 0.9827(3) 0.0816(2) 0.0289(10) Uani 1 1 d . . . . .
H35 H 0.3400 0.9469 0.0600 0.035 Uiso 1 1 calc R . . . .
C36 C 0.3141(4) 0.8210(2) 0.1423(2) 0.0245(9) Uani 1 1 d . . . . .
C37 C 0.4291(4) 0.8035(3) 0.1399(2) 0.0298(10) Uani 1 1 d . . . . .
H37 H 0.4719 0.8129 0.1700 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4819(5) 0.7720(3) 0.0928(3) 0.0368(12) Uani 1 1 d . . . . .
H38 H 0.5609 0.7604 0.0908 0.044 Uiso 1 1 calc R . . . .
C39 C 0.4201(5) 0.7577(3) 0.0494(3) 0.0359(12) Uani 1 1 d . . . . .
H39 H 0.4564 0.7361 0.0176 0.043 Uiso 1 1 calc R . . . .
C40 C 0.3062(5) 0.7745(3) 0.0520(3) 0.0347(12) Uani 1 1 d . . . . .
H40 H 0.2640 0.7645 0.0219 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2514(4) 0.8063(3) 0.0986(2) 0.0283(10) Uani 1 1 d . . . . .
H41 H 0.1724 0.8178 0.1002 0.034 Uiso 1 1 calc R . . . .
C42 C 0.3220(4) 0.8407(3) 0.2669(2) 0.0304(11) Uani 1 1 d . . . . .
C43 C 0.2979(5) 0.7689(3) 0.3066(3) 0.0410(13) Uani 1 1 d . . . . .
H43 H 0.2474 0.7389 0.2951 0.049 Uiso 1 1 calc R . . . .
C44 C 0.3467(5) 0.7409(4) 0.3625(3) 0.0587(19) Uani 1 1 d . . . . .
H44 H 0.3310 0.6917 0.3884 0.070 Uiso 1 1 calc R . . . .
C45 C 0.4175(5) 0.7842(5) 0.3805(3) 0.072(3) Uani 1 1 d . . . . .
H45 H 0.4493 0.7651 0.4194 0.087 Uiso 1 1 calc R . . . .
C46 C 0.4427(5) 0.8551(5) 0.3424(3) 0.065(2) Uani 1 1 d . . . . .
H46 H 0.4927 0.8845 0.3550 0.078 Uiso 1 1 calc R . . . .
C47 C 0.3952(5) 0.8848(4) 0.2850(3) 0.0431(14) Uani 1 1 d . . . . .
H47 H 0.4125 0.9339 0.2590 0.052 Uiso 1 1 calc R . . . .
C48 C 0.2251(4) 0.2768(3) 0.3742(2) 0.0268(10) Uani 1 1 d . . . . .
C49 C 0.1691(4) 0.2773(3) 0.4379(3) 0.0361(12) Uani 1 1 d . . . . .
H49 H 0.1441 0.2327 0.4712 0.043 Uiso 1 1 calc R . . . .
C50 C 0.1509(5) 0.3401(3) 0.4521(3) 0.0424(13) Uani 1 1 d . . . . .
H50 H 0.1136 0.3393 0.4950 0.051 Uiso 1 1 calc R . . . .
C51 C 0.1870(5) 0.4064(3) 0.4034(3) 0.0365(12) Uani 1 1 d . . . . .
H51 H 0.1767 0.4507 0.4131 0.044 Uiso 1 1 calc R . . . .
C52 C 0.2378(4) 0.4057(3) 0.3414(2) 0.0257(9) Uani 1 1 d . . . . .
C53 C 0.2804(4) 0.4715(2) 0.2874(2) 0.0244(9) Uani 1 1 d . . . . .
C54 C 0.2764(5) 0.5426(3) 0.2893(3) 0.0347(12) Uani 1 1 d . . . . .
H54 H 0.2430 0.5530 0.3285 0.042 Uiso 1 1 calc R . . . .
C55 C 0.3229(5) 0.5977(3) 0.2319(3) 0.0418(14) Uani 1 1 d . . . . .
H55 H 0.3202 0.6465 0.2318 0.050 Uiso 1 1 calc R . . . .
C56 C 0.3734(4) 0.5825(3) 0.1746(3) 0.0349(12) Uani 1 1 d . . . . .
H56 H 0.4072 0.6202 0.1360 0.042 Uiso 1 1 calc R . . . .
C57 C 0.3729(4) 0.5109(2) 0.1755(2) 0.0258(10) Uani 1 1 d . . . . .
C58 C 0.4329(4) 0.4811(2) 0.1215(2) 0.0258(10) Uani 1 1 d . . . . .
H58 H 0.4249 0.5160 0.0777 0.031 Uiso 1 1 calc R . . . .
C59 C 0.5615(4) 0.4792(2) 0.1266(2) 0.0246(9) Uani 1 1 d . . . . .
C60 C 0.6365(4) 0.5349(3) 0.0821(2) 0.0300(10) Uani 1 1 d . . . . .
H60 H 0.6073 0.5720 0.0496 0.036 Uiso 1 1 calc R . . . .
C61 C 0.7541(4) 0.5364(3) 0.0852(3) 0.0338(11) Uani 1 1 d . . . . .
H61 H 0.8046 0.5745 0.0549 0.041 Uiso 1 1 calc R . . . .
C62 C 0.7974(4) 0.4821(3) 0.1325(3) 0.0347(11) Uani 1 1 d . . . . .
H62 H 0.8775 0.4829 0.1346 0.042 Uiso 1 1 calc R . . . .
C63 C 0.7228(4) 0.4270(3) 0.1765(3) 0.0311(11) Uani 1 1 d . . . . .
H63 H 0.7526 0.3897 0.2085 0.037 Uiso 1 1 calc R . . . .
C64 C 0.6055(4) 0.4253(2) 0.1746(2) 0.0238(9) Uani 1 1 d . . . . .
C65 C 0.5913(4) 0.2713(2) 0.2300(3) 0.0288(10) Uani 1 1 d . . . . .
C66 C 0.5718(4) 0.2445(3) 0.1803(3) 0.0324(11) Uani 1 1 d . . . . .
H66 H 0.5165 0.2658 0.1538 0.039 Uiso 1 1 calc R . . . .
C67 C 0.6330(5) 0.1865(3) 0.1688(3) 0.0432(14) Uani 1 1 d . . . . .
H67 H 0.6203 0.1691 0.1339 0.052 Uiso 1 1 calc R . . . .
C68 C 0.7121(5) 0.1541(3) 0.2079(3) 0.0475(15) Uani 1 1 d . . . . .
H68 H 0.7515 0.1134 0.2012 0.057 Uiso 1 1 calc R . . . .
C69 C 0.7331(5) 0.1816(3) 0.2566(4) 0.0511(17) Uani 1 1 d . . . . .
H69 H 0.7891 0.1604 0.2826 0.061 Uiso 1 1 calc R . . . .
C70 C 0.6738(5) 0.2400(3) 0.2684(3) 0.0403(13) Uani 1 1 d . . . . .
H70 H 0.6891 0.2584 0.3022 0.048 Uiso 1 1 calc R . . . .
C71 C 0.5342(4) 0.3654(3) 0.3153(2) 0.0299(10) Uani 1 1 d . . . . .
C72 C 0.5079(5) 0.3077(4) 0.3737(3) 0.0462(15) Uani 1 1 d . . . . .
H72 H 0.4882 0.2608 0.3729 0.055 Uiso 1 1 calc R . . . .
C73 C 0.5112(6) 0.3207(5) 0.4329(3) 0.066(2) Uani 1 1 d . . . . .
H73 H 0.4962 0.2817 0.4730 0.079 Uiso 1 1 calc R . . . .
C74 C 0.5361(6) 0.3896(5) 0.4345(3) 0.071(2) Uani 1 1 d . . . . .
H74 H 0.5363 0.3978 0.4756 0.085 Uiso 1 1 calc R . . . .
C75 C 0.5604(6) 0.4456(4) 0.3772(3) 0.0562(17) Uani 1 1 d . . . . .
H75 H 0.5776 0.4928 0.3783 0.067 Uiso 1 1 calc R . . . .
C76 C 0.5600(5) 0.4338(3) 0.3169(3) 0.0387(12) Uani 1 1 d . . . . .
H76 H 0.5775 0.4728 0.2770 0.046 Uiso 1 1 calc R . . . .
C77 C 0.1016(4) 0.3238(2) 0.1418(2) 0.0240(9) Uani 1 1 d . . . . .
C78 C 0.1925(4) 0.3108(3) 0.0962(2) 0.0282(10) Uani 1 1 d . . . . .
H78 H 0.2703 0.3221 0.0977 0.034 Uiso 1 1 calc R . . . .
C79 C 0.1689(5) 0.2813(3) 0.0486(3) 0.0338(11) Uani 1 1 d . . . . .
H79 H 0.2308 0.2720 0.0180 0.041 Uiso 1 1 calc R . . . .
C80 C 0.0564(5) 0.2656(3) 0.0454(3) 0.0350(12) Uani 1 1 d . . . . .
H80 H 0.0409 0.2461 0.0124 0.042 Uiso 1 1 calc R . . . .
C81 C -0.0342(5) 0.2781(3) 0.0903(3) 0.0345(12) Uani 1 1 d . . . . .
H81 H -0.1118 0.2669 0.0883 0.041 Uiso 1 1 calc R . . . .
C82 C -0.0115(4) 0.3070(2) 0.1382(3) 0.0283(10) Uani 1 1 d . . . . .
H82 H -0.0740 0.3155 0.1689 0.034 Uiso 1 1 calc R . . . .
C83 C 0.1048(4) 0.4638(2) 0.1544(2) 0.0235(9) Uani 1 1 d . . . . .
C84 C 0.1114(4) 0.4859(3) 0.0858(2) 0.0299(10) Uani 1 1 d . . . . .
H84 H 0.1274 0.4518 0.0625 0.036 Uiso 1 1 calc R . . . .
C85 C 0.0949(5) 0.5574(3) 0.0517(3) 0.0360(12) Uani 1 1 d . . . . .
H85 H 0.0993 0.5720 0.0052 0.043 Uiso 1 1 calc R . . . .
C86 C 0.0721(5) 0.6071(3) 0.0851(3) 0.0414(13) Uani 1 1 d . . . . .
H86 H 0.0599 0.6558 0.0616 0.050 Uiso 1 1 calc R . . . .
C87 C 0.0667(5) 0.5865(3) 0.1530(3) 0.0399(13) Uani 1 1 d . . . . .
H87 H 0.0512 0.6210 0.1759 0.048 Uiso 1 1 calc R . . . .
C88 C 0.0840(4) 0.5153(3) 0.1872(3) 0.0309(11) Uani 1 1 d . . . . .
H88 H 0.0817 0.5015 0.2335 0.037 Uiso 1 1 calc R . . . .
C89 C 0.0125(4) 0.3369(3) 0.2686(2) 0.0256(9) Uani 1 1 d . . . . .
C90 C 0.0141(4) 0.2638(3) 0.3056(3) 0.0328(11) Uani 1 1 d . . . . .
H90 H 0.0731 0.2350 0.2921 0.039 Uiso 1 1 calc R . . . .
C91 C -0.0690(5) 0.2328(3) 0.3614(3) 0.0414(13) Uani 1 1 d . . . . .
H91 H -0.0677 0.1829 0.3852 0.050 Uiso 1 1 calc R . . . .
C92 C -0.1541(5) 0.2746(3) 0.3827(3) 0.0429(14) Uani 1 1 d . . . . .
H92 H -0.2102 0.2539 0.4214 0.051 Uiso 1 1 calc R . . . .
C93 C -0.1561(5) 0.3472(3) 0.3465(3) 0.0425(14) Uani 1 1 d . . . . .
H93 H -0.2141 0.3760 0.3610 0.051 Uiso 1 1 calc R . . . .
C94 C -0.0748(4) 0.3785(3) 0.2893(3) 0.0336(11) Uani 1 1 d . . . . .
H94 H -0.0786 0.4279 0.2645 0.040 Uiso 1 1 calc R . . . .
C95 C 0.0529(4) 0.7599(3) 0.2327(2) 0.0276(10) Uani 1 1 d . . . . .
C96 C 0.3081(4) 0.2601(3) 0.2275(2) 0.0256(9) Uani 1 1 d . . . . .
C97 C -0.1511(6) 0.6093(4) 0.3574(4) 0.0599(18) Uani 1 1 d . . . . .
H97A H -0.1732 0.6394 0.3157 0.072 Uiso 1 1 calc R . . . .
H97B H -0.0857 0.6350 0.3656 0.072 Uiso 1 1 calc R . . . .
C98 C 0.1345(9) 0.5816(5) 0.4786(4) 0.092(3) Uani 1 1 d . . . . .
H98A H 0.1912 0.5452 0.4915 0.138 Uiso 1 1 calc GR . . . .
H98B H 0.0561 0.5602 0.4985 0.138 Uiso 1 1 calc GR . . . .
H98C H 0.1480 0.6227 0.4941 0.138 Uiso 1 1 calc GR . . . .
C99 C 0.1476(6) 0.0566(4) 0.4692(3) 0.0545(17) Uani 1 1 d . . . . .
H99A H 0.1515 0.0879 0.4968 0.082 Uiso 1 1 calc GR . . . .
H99B H 0.2253 0.0413 0.4560 0.082 Uiso 1 1 calc GR . . . .
H99C H 0.0964 0.0139 0.4943 0.082 Uiso 1 1 calc GR . . . .
C100 C 0.6301(4) 0.3746(3) 0.0255(3) 0.0386(12) Uani 1 1 d . . . . .
H10A H 0.6436 0.4262 0.0188 0.058 Uiso 1 1 calc GR . . . .
H10B H 0.6681 0.3629 -0.0138 0.058 Uiso 1 1 calc GR . . . .
H10C H 0.6620 0.3461 0.0639 0.058 Uiso 1 1 calc GR . . . .
C101 C 0.8494(5) 0.8669(3) 0.0282(3) 0.0385(12) Uani 1 1 d . . . . .
H10D H 0.7962 0.8354 0.0663 0.058 Uiso 1 1 calc GR . . . .
H10E H 0.8361 0.8578 -0.0121 0.058 Uiso 1 1 calc GR . . . .
H10F H 0.8358 0.9176 0.0248 0.058 Uiso 1 1 calc GR . . . .
C102 C 0.5019(9) 0.0977(5) 0.4118(5) 0.041(2) Uani 0.547(8) 1 d . U P A 1
H10G H 0.5448 0.1363 0.4195 0.061 Uiso 0.547(8) 1 calc GR . P A 1
H10H H 0.5540 0.0749 0.3841 0.061 Uiso 0.547(8) 1 calc GR . P A 1
H10I H 0.4709 0.0613 0.4541 0.061 Uiso 0.547(8) 1 calc GR . P A 1
C103 C 0.3847(12) 0.0221 0.3405(6) 0.045(3) Uani 0.453(8) 1 d . U P A 2
H10J H 0.4306 -0.0166 0.3634 0.067 Uiso 0.453(8) 1 calc GR . P A 2
H10K H 0.3925 0.0237 0.2943 0.067 Uiso 0.453(8) 1 calc GR . P A 2
H10L H 0.3031 0.0128 0.3619 0.067 Uiso 0.453(8) 1 calc GR . 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 2.3310(12) . ?
Ru1 P2 2.3785(12) . ?
Ru1 O2 2.111(3) . ?
Ru1 N1 2.098(4) . ?
Ru1 N2 2.038(4) . ?
Ru1 C95 1.865(5) . ?
Ru2 P3 2.3335(12) . ?
Ru2 P4 2.3798(11) . ?
Ru2 O4 2.107(3) . ?
Ru2 N3 2.093(4) . ?
Ru2 N4 2.040(4) . ?
Ru2 C96 1.860(5) . ?
Cl1 C97 1.764(7) . ?
Cl2 C97 1.711(7) . ?
P1 C13 1.835(5) . ?
P1 C18 1.819(5) . ?
P1 C24 1.834(5) . ?
P2 C30 1.833(5) . ?
P2 C36 1.829(5) . ?
P2 C42 1.826(5) . ?
P3 C64 1.847(5) . ?
P3 C65 1.834(5) . ?
P3 C71 1.833(5) . ?
P4 C77 1.821(5) . ?
P4 C83 1.826(5) . ?
P4 C89 1.827(5) . ?
O1 C1 1.256(6) . ?
O2 C11 1.416(5) . ?
O3 C48 1.271(6) . ?
O4 C58 1.410(5) . ?
O5 C95 1.151(6) . ?
O6 C96 1.149(6) . ?
O7 C98 1.420(9) . ?
O8 C99 1.397(8) . ?
O9 C100 1.419(6) . ?
O10 C101 1.426(6) . ?
O11 C102 1.280(13) . ?
O12 C103 1.325(8) . ?
N1 C1 1.377(6) . ?
N1 C5 1.387(6) . ?
N2 C6 1.350(5) . ?
N2 C10 1.343(6) . ?
N3 C48 1.371(6) . ?
N3 C52 1.386(6) . ?
N4 C53 1.348(6) . ?
N4 C57 1.332(6) . ?
C1 C2 1.422(7) . ?
C2 C3 1.361(8) . ?
C3 C4 1.400(7) . ?
C4 C5 1.372(6) . ?
C5 C6 1.466(6) . ?
C6 C7 1.395(6) . ?
C7 C8 1.384(7) . ?
C8 C9 1.388(7) . ?
C9 C10 1.383(6) . ?
C10 C11 1.526(6) . ?
C11 C12 1.522(6) . ?
C12 C13 1.391(6) . ?
C12 C17 1.413(6) . ?
C13 C14 1.388(6) . ?
C14 C15 1.392(7) . ?
C15 C16 1.389(7) . ?
C16 C17 1.376(7) . ?
C18 C19 1.404(8) . ?
C18 C23 1.393(8) . ?
C19 C20 1.416(9) . ?
C20 C21 1.369(11) . ?
C21 C22 1.375(11) . ?
C22 C23 1.393(8) . ?
C24 C25 1.392(7) . ?
C24 C29 1.394(7) . ?
C25 C26 1.394(7) . ?
C26 C27 1.395(9) . ?
C27 C28 1.367(10) . ?
C28 C29 1.391(8) . ?
C30 C31 1.399(7) . ?
C30 C35 1.389(7) . ?
C31 C32 1.387(8) . ?
C32 C33 1.384(8) . ?
C33 C34 1.374(8) . ?
C34 C35 1.387(7) . ?
C36 C37 1.386(7) . ?
C36 C41 1.391(7) . ?
C37 C38 1.398(7) . ?
C38 C39 1.374(8) . ?
C39 C40 1.370(8) . ?
C40 C41 1.401(7) . ?
C42 C43 1.397(8) . ?
C42 C47 1.401(7) . ?
C43 C44 1.388(8) . ?
C44 C45 1.369(11) . ?
C45 C46 1.375(11) . ?
C46 C47 1.409(8) . ?
C48 C49 1.423(7) . ?
C49 C50 1.355(8) . ?
C50 C51 1.402(8) . ?
C51 C52 1.374(7) . ?
C52 C53 1.462(6) . ?
C53 C54 1.396(6) . ?
C54 C55 1.395(8) . ?
C55 C56 1.392(8) . ?
C56 C57 1.388(7) . ?
C57 C58 1.522(7) . ?
C58 C59 1.534(6) . ?
C59 C60 1.396(6) . ?
C59 C64 1.399(6) . ?
C60 C61 1.395(7) . ?
C61 C62 1.389(7) . ?
C62 C63 1.384(7) . ?
C63 C64 1.386(7) . ?
C65 C66 1.383(7) . ?
C65 C70 1.402(7) . ?
C66 C67 1.397(7) . ?
C67 C68 1.384(9) . ?
C68 C69 1.378(9) . ?
C69 C70 1.396(8) . ?
C71 C72 1.395(7) . ?
C71 C76 1.379(7) . ?
C72 C73 1.387(9) . ?
C73 C74 1.387(11) . ?
C74 C75 1.362(11) . ?
C75 C76 1.394(8) . ?
C77 C78 1.400(7) . ?
C77 C82 1.392(6) . ?
C78 C79 1.390(7) . ?
C79 C80 1.376(8) . ?
C80 C81 1.382(8) . ?
C81 C82 1.387(7) . ?
C83 C84 1.400(7) . ?
C83 C88 1.394(6) . ?
C84 C85 1.390(7) . ?
C85 C86 1.372(8) . ?
C86 C87 1.389(8) . ?
C87 C88 1.387(7) . ?
C89 C90 1.403(7) . ?
C89 C94 1.398(7) . ?
C90 C91 1.386(7) . ?
C91 C92 1.388(8) . ?
C92 C93 1.391(8) . ?
C93 C94 1.395(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 P2 171.64(4) . . ?
O2 Ru1 P1 84.23(9) . . ?
O2 Ru1 P2 87.42(9) . . ?
N1 Ru1 P1 96.02(10) . . ?
N1 Ru1 P2 91.50(10) . . ?
N1 Ru1 O2 156.96(13) . . ?
N2 Ru1 P1 87.39(10) . . ?
N2 Ru1 P2 90.69(10) . . ?
N2 Ru1 O2 79.45(13) . . ?
N2 Ru1 N1 77.55(14) . . ?
C95 Ru1 P1 94.05(15) . . ?
C95 Ru1 P2 88.44(15) . . ?
C95 Ru1 O2 104.68(17) . . ?
C95 Ru1 N1 98.30(18) . . ?
C95 Ru1 N2 175.74(18) . . ?
P3 Ru2 P4 172.11(4) . . ?
O4 Ru2 P3 85.25(9) . . ?
O4 Ru2 P4 86.87(9) . . ?
N3 Ru2 P3 95.20(10) . . ?
N3 Ru2 P4 91.86(10) . . ?
N3 Ru2 O4 156.86(13) . . ?
N4 Ru2 P3 87.16(10) . . ?
N4 Ru2 P4 90.92(10) . . ?
N4 Ru2 O4 79.43(14) . . ?
N4 Ru2 N3 77.49(15) . . ?
C96 Ru2 P3 94.10(14) . . ?
C96 Ru2 P4 88.30(14) . . ?
C96 Ru2 O4 104.08(17) . . ?
C96 Ru2 N3 98.97(17) . . ?
C96 Ru2 N4 176.35(18) . . ?
C13 P1 Ru1 112.62(15) . . ?
C18 P1 Ru1 112.78(16) . . ?
C18 P1 C13 102.4(2) . . ?
C18 P1 C24 107.3(2) . . ?
C24 P1 Ru1 118.38(17) . . ?
C24 P1 C13 101.6(2) . . ?
C30 P2 Ru1 113.68(15) . . ?
C36 P2 Ru1 115.09(15) . . ?
C36 P2 C30 101.1(2) . . ?
C42 P2 Ru1 115.11(16) . . ?
C42 P2 C30 107.6(2) . . ?
C42 P2 C36 102.8(2) . . ?
C64 P3 Ru2 112.46(15) . . ?
C65 P3 Ru2 117.82(16) . . ?
C65 P3 C64 101.9(2) . . ?
C71 P3 Ru2 112.16(16) . . ?
C71 P3 C64 102.7(2) . . ?
C71 P3 C65 108.3(2) . . ?
C77 P4 Ru2 115.14(15) . . ?
C77 P4 C83 101.3(2) . . ?
C77 P4 C89 102.6(2) . . ?
C83 P4 Ru2 113.64(14) . . ?
C83 P4 C89 107.9(2) . . ?
C89 P4 Ru2 114.85(15) . . ?
C11 O2 Ru1 110.0(2) . . ?
C58 O4 Ru2 109.7(3) . . ?
C1 N1 Ru1 126.3(3) . . ?
C1 N1 C5 119.4(4) . . ?
C5 N1 Ru1 114.1(3) . . ?
C6 N2 Ru1 119.2(3) . . ?
C10 N2 Ru1 117.8(3) . . ?
C10 N2 C6 123.0(4) . . ?
C48 N3 Ru2 125.7(3) . . ?
C48 N3 C52 119.7(4) . . ?
C52 N3 Ru2 114.6(3) . . ?
C53 N4 Ru2 118.9(3) . . ?
C57 N4 Ru2 117.5(3) . . ?
C57 N4 C53 123.7(4) . . ?
O1 C1 N1 119.6(4) . . ?
O1 C1 C2 122.5(4) . . ?
N1 C1 C2 117.9(4) . . ?
C3 C2 C1 121.6(5) . . ?
C2 C3 C4 120.1(5) . . ?
C5 C4 C3 117.9(5) . . ?
N1 C5 C6 115.5(4) . . ?
C4 C5 N1 122.7(4) . . ?
C4 C5 C6 121.8(4) . . ?
N2 C6 C5 113.0(4) . . ?
N2 C6 C7 119.0(4) . . ?
C7 C6 C5 127.9(4) . . ?
C8 C7 C6 118.6(5) . . ?
C7 C8 C9 121.1(5) . . ?
C10 C9 C8 118.4(5) . . ?
N2 C10 C9 119.9(4) . . ?
N2 C10 C11 112.4(4) . . ?
C9 C10 C11 127.3(4) . . ?
O2 C11 C10 112.6(4) . . ?
O2 C11 C12 113.2(3) . . ?
C12 C11 C10 104.9(4) . . ?
C13 C12 C11 122.9(4) . . ?
C13 C12 C17 119.1(4) . . ?
C17 C12 C11 118.0(4) . . ?
C12 C13 P1 123.4(3) . . ?
C14 C13 P1 117.3(3) . . ?
C14 C13 C12 119.2(4) . . ?
C13 C14 C15 121.8(5) . . ?
C16 C15 C14 118.7(5) . . ?
C17 C16 C15 120.5(5) . . ?
C16 C17 C12 120.7(4) . . ?
C19 C18 P1 119.6(5) . . ?
C23 C18 P1 120.1(4) . . ?
C23 C18 C19 119.7(5) . . ?
C18 C19 C20 118.0(7) . . ?
C21 C20 C19 121.4(7) . . ?
C20 C21 C22 120.0(7) . . ?
C21 C22 C23 120.2(7) . . ?
C22 C23 C18 120.5(6) . . ?
C25 C24 P1 117.8(4) . . ?
C25 C24 C29 118.9(5) . . ?
C29 C24 P1 123.3(4) . . ?
C24 C25 C26 120.8(5) . . ?
C25 C26 C27 119.5(6) . . ?
C28 C27 C26 119.8(5) . . ?
C27 C28 C29 121.0(6) . . ?
C28 C29 C24 120.0(6) . . ?
C31 C30 P2 120.6(4) . . ?
C35 C30 P2 120.6(3) . . ?
C35 C30 C31 118.8(5) . . ?
C32 C31 C30 120.0(5) . . ?
C33 C32 C31 120.2(5) . . ?
C34 C33 C32 120.2(5) . . ?
C33 C34 C35 119.9(5) . . ?
C34 C35 C30 120.8(5) . . ?
C37 C36 P2 120.9(4) . . ?
C37 C36 C41 119.9(4) . . ?
C41 C36 P2 118.9(3) . . ?
C36 C37 C38 119.8(5) . . ?
C39 C38 C37 120.4(5) . . ?
C40 C39 C38 120.0(5) . . ?
C39 C40 C41 120.7(5) . . ?
C36 C41 C40 119.2(5) . . ?
C43 C42 P2 116.0(4) . . ?
C43 C42 C47 118.9(5) . . ?
C47 C42 P2 124.9(4) . . ?
C44 C43 C42 120.9(6) . . ?
C45 C44 C43 120.1(7) . . ?
C44 C45 C46 120.2(6) . . ?
C45 C46 C47 120.8(7) . . ?
C42 C47 C46 119.0(6) . . ?
O3 C48 N3 119.5(4) . . ?
O3 C48 C49 122.2(5) . . ?
N3 C48 C49 118.3(4) . . ?
C50 C49 C48 121.3(5) . . ?
C49 C50 C51 120.0(5) . . ?
C52 C51 C50 118.5(5) . . ?
N3 C52 C53 115.0(4) . . ?
C51 C52 N3 122.0(5) . . ?
C51 C52 C53 123.0(4) . . ?
N4 C53 C52 113.6(4) . . ?
N4 C53 C54 119.3(5) . . ?
C54 C53 C52 127.2(5) . . ?
C55 C54 C53 117.8(5) . . ?
C56 C55 C54 121.3(5) . . ?
C57 C56 C55 118.1(5) . . ?
N4 C57 C56 119.8(5) . . ?
N4 C57 C58 112.8(4) . . ?
C56 C57 C58 127.1(4) . . ?
O4 C58 C57 112.6(4) . . ?
O4 C58 C59 113.0(4) . . ?
C57 C58 C59 106.0(4) . . ?
C60 C59 C58 118.0(4) . . ?
C60 C59 C64 119.2(4) . . ?
C64 C59 C58 122.8(4) . . ?
C61 C60 C59 120.3(5) . . ?
C62 C61 C60 120.1(5) . . ?
C63 C62 C61 119.4(5) . . ?
C62 C63 C64 121.3(5) . . ?
C59 C64 P3 123.0(3) . . ?
C63 C64 P3 117.3(4) . . ?
C63 C64 C59 119.7(4) . . ?
C66 C65 P3 117.3(4) . . ?
C66 C65 C70 119.4(5) . . ?
C70 C65 P3 123.2(4) . . ?
C65 C66 C67 120.5(5) . . ?
C68 C67 C66 120.3(6) . . ?
C69 C68 C67 119.2(5) . . ?
C68 C69 C70 121.3(6) . . ?
C69 C70 C65 119.3(6) . . ?
C72 C71 P3 118.5(4) . . ?
C76 C71 P3 120.5(4) . . ?
C76 C71 C72 120.5(5) . . ?
C73 C72 C71 118.4(6) . . ?
C72 C73 C74 121.1(6) . . ?
C75 C74 C73 120.0(6) . . ?
C74 C75 C76 120.0(7) . . ?
C71 C76 C75 120.0(6) . . ?
C78 C77 P4 119.8(3) . . ?
C82 C77 P4 121.2(4) . . ?
C82 C77 C78 118.7(4) . . ?
C79 C78 C77 120.0(5) . . ?
C80 C79 C78 120.5(5) . . ?
C79 C80 C81 120.1(5) . . ?
C80 C81 C82 119.9(5) . . ?
C81 C82 C77 120.8(5) . . ?
C84 C83 P4 120.4(3) . . ?
C88 C83 P4 121.0(4) . . ?
C88 C83 C84 118.5(4) . . ?
C85 C84 C83 120.5(5) . . ?
C86 C85 C84 120.1(5) . . ?
C85 C86 C87 120.3(5) . . ?
C88 C87 C86 119.8(5) . . ?
C87 C88 C83 120.7(5) . . ?
C90 C89 P4 115.8(4) . . ?
C94 C89 P4 125.5(4) . . ?
C94 C89 C90 118.7(5) . . ?
C91 C90 C89 121.1(5) . . ?
C90 C91 C92 120.1(5) . . ?
C91 C92 C93 119.2(5) . . ?
C92 C93 C94 121.2(5) . . ?
C93 C94 C89 119.7(5) . . ?
O5 C95 Ru1 177.7(4) . . ?
O6 C96 Ru2 176.8(4) . . ?
Cl2 C97 Cl1 112.9(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O1 0.84 1.90 2.732(6) 174.1 .
O8 H8A O3 0.84 1.93 2.753(5) 168.3 .
O9 H9A O4 0.84 1.87 2.708(5) 173.5 .
O10 H10 O2 0.84 1.89 2.715(5) 168.8 1_655

_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 1942286'
loop_
_audit_author_name
_audit_author_address
'Dafa Chen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-07-22 deposited with the CCDC.	2019-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H39 N2 O2 P2 Ru, Cl, C H2 Cl2'
_chemical_formula_sum            'C48 H41 Cl3 N2 O2 P2 Ru'
_chemical_formula_weight         947.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.2506(4)
_cell_length_b                   13.7227(5)
_cell_length_c                   17.3369(6)
_cell_angle_alpha                101.8130(10)
_cell_angle_beta                 106.7340(10)
_cell_angle_gamma                94.5840(10)
_cell_volume                     2260.75(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6421
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      26.897
_cell_measurement_theta_min      2.408
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1297 before and 0.0749 after correction. The Ratio of minimum to maximum transmission is 0.7121. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40983
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.532
_diffrn_reflns_theta_min         2.408
_diffrn_ambient_temperature      303.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                7861
_reflns_number_total             13837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         13837
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1404
_refine_ls_R_factor_gt           0.0716
_refine_ls_restrained_S_all      1.036
_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)+(0.0681P)²+2.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1565
_refine_ls_wR_factor_ref         0.1951
_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 O(H) groups
2. Restrained distances
 Cl2-Cl3 = Cl2A-Cl3A
 2.903 with sigma of 0.02
 C48-Cl2 = C48-Cl3 = C48A-Cl2A = C48A-Cl3A
 1.78 with sigma of 0.02
3. Rigid bond restraints
 Cl2A, Cl3A, Cl3, C48, Cl2, C48A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C23, C28, C27, C26, C25, C24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cl2 \\sim C48 \\sim Cl3 \\sim Cl3A \\sim C48A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C23 \\sim C28 \\sim C27 \\sim C26 \\sim C25 \\sim C24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Cl3A)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(Cl2A)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(1)
6.a Riding coordinates:
 Ru1(H)
6.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C48A(H48C,H48D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C22(H22), C21(H21), C20(H20), C19(H19), C18(H18),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
  C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
6.d Fitted hexagon refined as free rotating group:
 C17(C22,C21,C20,C19,C18), C23(C24,C25,C26,C27,C28), C41(C42,C43,C44,C45,C46)
6.e Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 0.64663(4) 0.78688(3) 0.26880(2) 0.03452(11) Uani 1 1 d . . . . .
H H 0.6958 0.8964 0.3173 0.046(12) Uiso 1 1 d R . . . .
Cl1 Cl 0.1439(3) 0.4470(2) 0.1437(3) 0.262(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9936(6) 0.7942(5) 0.7312(4) 0.262(3) Uani 0.797(5) 1 d D U P A 1
Cl3 Cl 1.0581(9) 0.6099(7) 0.6809(8) 0.316(4) Uani 0.797(5) 1 d D U P A 1
P1 P 0.73681(13) 0.74069(9) 0.39560(7) 0.0437(3) Uani 1 1 d . . . . .
P2 P 0.57889(12) 0.86867(9) 0.15846(7) 0.0383(3) Uani 1 1 d . . . . .
O1 O 0.3847(3) 0.6008(3) 0.1939(2) 0.0602(10) Uani 1 1 d . . . . .
H1 H 0.3161 0.5578 0.1749 0.090 Uiso 1 1 calc GR . . . .
O2 O 0.3903(4) 0.8218(3) 0.3125(2) 0.0688(11) Uani 1 1 d . . . . .
N1 N 0.6020(4) 0.6320(3) 0.1910(2) 0.0409(8) Uani 1 1 d . . . . .
N2 N 0.8312(4) 0.7644(3) 0.2401(2) 0.0412(8) Uani 1 1 d . . . . .
C1 C 0.4849(5) 0.5676(4) 0.1670(3) 0.0516(12) Uani 1 1 d . . . . .
C2 C 0.4698(7) 0.4717(4) 0.1167(4) 0.083(2) Uani 1 1 d . . . . .
H2 H 0.3869 0.4285 0.1004 0.100 Uiso 1 1 calc R . . . .
C3 C 0.5774(8) 0.4417(5) 0.0917(5) 0.110(3) Uani 1 1 d . . . . .
H3 H 0.5688 0.3779 0.0580 0.132 Uiso 1 1 calc R . . . .
C4 C 0.6991(7) 0.5069(5) 0.1169(5) 0.092(2) Uani 1 1 d . . . . .
H4 H 0.7736 0.4876 0.1003 0.111 Uiso 1 1 calc R . . . .
C5 C 0.7096(5) 0.6001(4) 0.1665(3) 0.0514(12) Uani 1 1 d . . . . .
C6 C 0.8363(5) 0.6730(4) 0.1950(3) 0.0495(12) Uani 1 1 d . . . . .
C7 C 0.9571(6) 0.6509(5) 0.1780(4) 0.0672(16) Uani 1 1 d . . . . .
H7 H 0.9612 0.5871 0.1486 0.081 Uiso 1 1 calc R . . . .
C8 C 1.0698(6) 0.7246(6) 0.2054(4) 0.080(2) Uani 1 1 d . . . . .
H8 H 1.1511 0.7111 0.1945 0.096 Uiso 1 1 calc R . . . .
C9 C 1.0620(6) 0.8176(6) 0.2485(4) 0.0755(18) Uani 1 1 d . . . . .
H9 H 1.1369 0.8686 0.2657 0.091 Uiso 1 1 calc R . . . .
C10 C 0.9432(5) 0.8356(4) 0.2664(3) 0.0551(13) Uani 1 1 d . . . . .
H10 H 0.9397 0.8986 0.2976 0.066 Uiso 1 1 calc R . . . .
C11 C 0.6862(6) 0.6124(4) 0.4019(3) 0.0548(13) Uani 1 1 d . . . . .
C12 C 0.7757(8) 0.5557(5) 0.4414(5) 0.089(2) Uani 1 1 d . . . . .
H12 H 0.8693 0.5802 0.4631 0.107 Uiso 1 1 calc R . . . .
C13 C 0.7272(12) 0.4624(6) 0.4491(6) 0.119(3) Uani 1 1 d . . . . .
H13 H 0.7886 0.4249 0.4764 0.142 Uiso 1 1 calc R . . . .
C14 C 0.5928(13) 0.4253(5) 0.4176(6) 0.115(3) Uani 1 1 d . . . . .
H14 H 0.5612 0.3625 0.4233 0.138 Uiso 1 1 calc R . . . .
C15 C 0.5027(10) 0.4798(6) 0.3774(5) 0.108(3) Uani 1 1 d . . . . .
H15 H 0.4094 0.4542 0.3552 0.130 Uiso 1 1 calc R . . . .
C16 C 0.5502(7) 0.5729(5) 0.3695(4) 0.0786(19) Uani 1 1 d . . . . .
H16 H 0.4882 0.6096 0.3415 0.094 Uiso 1 1 calc R . . . .
C17 C 0.6925(5) 0.8128(3) 0.4839(2) 0.0561(13) Uani 1 1 d . . . . .
C22 C 0.6737(6) 0.9129(3) 0.4891(2) 0.103(3) Uani 1 1 d G . . . .
H22 H 0.6779 0.9427 0.4462 0.124 Uiso 1 1 calc R . . . .
C21 C 0.6486(6) 0.9684(3) 0.5586(3) 0.131(4) Uani 1 1 d G . . . .
H21 H 0.6360 1.0353 0.5622 0.157 Uiso 1 1 calc R . . . .
C20 C 0.6423(6) 0.9238(4) 0.6229(2) 0.104(3) Uani 1 1 d G . . . .
H20 H 0.6256 0.9609 0.6694 0.124 Uiso 1 1 calc R . . . .
C19 C 0.6612(7) 0.8237(4) 0.6176(2) 0.128(4) Uani 1 1 d G . . . .
H19 H 0.6570 0.7939 0.6606 0.154 Uiso 1 1 calc R . . . .
C18 C 0.6863(6) 0.7683(3) 0.5481(3) 0.102(3) Uani 1 1 d G . . . .
H18 H 0.6989 0.7013 0.5446 0.122 Uiso 1 1 calc R . . . .
C23 C 0.9253(3) 0.7564(3) 0.4314(3) 0.0689(15) Uani 1 1 d . U . . .
C24 C 1.0007(5) 0.8394(3) 0.4934(3) 0.099(2) Uani 1 1 d G U . . .
H24 H 0.9554 0.8850 0.5197 0.119 Uiso 1 1 calc R . . . .
C25 C 1.1437(5) 0.8545(4) 0.5161(3) 0.125(3) Uani 1 1 d G U . . .
H25 H 1.1941 0.9101 0.5576 0.150 Uiso 1 1 calc R . . . .
C26 C 1.2113(3) 0.7865(5) 0.4768(3) 0.123(3) Uani 1 1 d G U . . .
H26 H 1.3069 0.7965 0.4920 0.148 Uiso 1 1 calc R . . . .
C27 C 1.1359(5) 0.7034(4) 0.4147(3) 0.105(2) Uani 1 1 d G U . . .
H27 H 1.1811 0.6579 0.3884 0.126 Uiso 1 1 calc R . . . .
C28 C 0.9929(4) 0.6883(3) 0.3920(2) 0.0843(17) Uani 1 1 d G U . . .
H28 H 0.9425 0.6328 0.3505 0.101 Uiso 1 1 calc R . . . .
C29 C 0.7107(5) 0.8814(4) 0.1071(3) 0.0467(11) Uani 1 1 d . . . . .
C30 C 0.7313(6) 0.7946(4) 0.0563(3) 0.0569(13) Uani 1 1 d . . . . .
H30 H 0.6732 0.7344 0.0452 0.068 Uiso 1 1 calc R . . . .
C31 C 0.8378(7) 0.7984(5) 0.0227(4) 0.0753(19) Uani 1 1 d . . . . .
H31 H 0.8509 0.7404 -0.0110 0.090 Uiso 1 1 calc R . . . .
C32 C 0.9248(8) 0.8866(6) 0.0383(5) 0.097(3) Uani 1 1 d . . . . .
H32 H 0.9968 0.8883 0.0158 0.117 Uiso 1 1 calc R . . . .
C33 C 0.9043(8) 0.9719(6) 0.0874(5) 0.097(2) Uani 1 1 d . . . . .
H33 H 0.9624 1.0319 0.0978 0.117 Uiso 1 1 calc R . . . .
C34 C 0.7982(6) 0.9698(4) 0.1217(4) 0.0708(17) Uani 1 1 d . . . . .
H34 H 0.7856 1.0284 0.1549 0.085 Uiso 1 1 calc R . . . .
C35 C 0.4262(5) 0.8123(4) 0.0699(3) 0.0442(10) Uani 1 1 d . . . . .
C36 C 0.3200(5) 0.7541(4) 0.0817(3) 0.0555(13) Uani 1 1 d . . . . .
H36 H 0.3302 0.7403 0.1333 0.067 Uiso 1 1 calc R . . . .
C37 C 0.1984(6) 0.7162(5) 0.0172(4) 0.0697(16) Uani 1 1 d . . . . .
H37 H 0.1277 0.6773 0.0257 0.084 Uiso 1 1 calc R . . . .
C38 C 0.1829(6) 0.7360(5) -0.0585(4) 0.0690(16) Uani 1 1 d . . . . .
H38 H 0.1015 0.7106 -0.1016 0.083 Uiso 1 1 calc R . . . .
C39 C 0.2873(7) 0.7935(5) -0.0713(3) 0.0681(16) Uani 1 1 d . . . . .
H39 H 0.2767 0.8065 -0.1232 0.082 Uiso 1 1 calc R . . . .
C40 C 0.4075(6) 0.8317(4) -0.0075(3) 0.0560(13) Uani 1 1 d . . . . .
H40 H 0.4772 0.8712 -0.0165 0.067 Uiso 1 1 calc R . . . .
C41 C 0.5435(3) 0.99861(18) 0.18903(19) 0.0465(11) Uani 1 1 d . . . . .
C42 C 0.4269(3) 1.0308(3) 0.14344(19) 0.0634(15) Uani 1 1 d G . . . .
H42 H 0.3617 0.9855 0.0992 0.076 Uiso 1 1 calc R . . . .
C43 C 0.4077(4) 1.1308(3) 0.1640(2) 0.081(2) Uani 1 1 d G . . . .
H43 H 0.3296 1.1524 0.1335 0.098 Uiso 1 1 calc R . . . .
C44 C 0.5051(5) 1.1986(2) 0.2301(2) 0.083(2) Uani 1 1 d G . . . .
H44 H 0.4922 1.2655 0.2438 0.100 Uiso 1 1 calc R . . . .
C45 C 0.6217(4) 1.1664(2) 0.2757(2) 0.081(2) Uani 1 1 d G . . . .
H45 H 0.6868 1.2117 0.3199 0.098 Uiso 1 1 calc R . . . .
C46 C 0.6409(3) 1.0664(2) 0.2552(2) 0.0601(14) Uani 1 1 d G . . . .
H46 H 0.7189 1.0448 0.2857 0.072 Uiso 1 1 calc R . . . .
C47 C 0.4880(5) 0.8065(3) 0.2947(3) 0.0427(10) Uani 1 1 d . . . . .
C48 C 0.9245(19) 0.6709(13) 0.7024(16) 0.279(6) Uani 0.797(5) 1 d D U P A 1
H48A H 0.8439 0.6576 0.6537 0.335 Uiso 0.797(5) 1 calc R . P A 1
H48B H 0.8990 0.6500 0.7469 0.335 Uiso 0.797(5) 1 calc R . P A 1
Cl3A Cl 0.898(2) 0.551(2) 0.6366(17) 0.293(8) Uani 0.203(5) 1 d D U P A 2
C48A C 1.029(6) 0.657(2) 0.693(10) 0.288(7) Uani 0.203(5) 1 d D U P A 2
H48C H 1.0040 0.6986 0.7376 0.346 Uiso 0.203(5) 1 calc R . P A 2
H48D H 1.0462 0.6988 0.6568 0.346 Uiso 0.203(5) 1 calc R . P A 2
Cl2A Cl 1.176(2) 0.5972(13) 0.7326(10) 0.176(6) Uani 0.203(5) 1 d D 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 H 1.5289 . ?
Ru1 P1 2.3628(12) . ?
Ru1 P2 2.3748(12) . ?
Ru1 N1 2.205(3) . ?
Ru1 N2 2.121(4) . ?
Ru1 C47 1.832(5) . ?
Cl2 C48 1.694(16) . ?
Cl3 C48 1.751(15) . ?
P1 C11 1.829(5) . ?
P1 C17 1.838(3) . ?
P1 C23 1.831(3) . ?
P2 C29 1.834(5) . ?
P2 C35 1.827(5) . ?
P2 C41 1.849(3) . ?
O1 H1 0.8200 . ?
O1 C1 1.320(6) . ?
O2 C47 1.152(5) . ?
N1 C1 1.337(6) . ?
N1 C5 1.364(6) . ?
N2 C6 1.347(6) . ?
N2 C10 1.348(6) . ?
C1 C2 1.392(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.360(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(7) . ?
C5 C6 1.467(7) . ?
C6 C7 1.395(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.363(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(8) . ?
C11 C16 1.363(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.340(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(9) . ?
C16 H16 0.9300 . ?
C17 C22 1.3900 . ?
C17 C18 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9300 . ?
C24 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.399(7) . ?
C29 C34 1.382(7) . ?
C30 H30 0.9300 . ?
C30 C31 1.380(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.374(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.387(7) . ?
C35 C40 1.384(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.362(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.375(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?
C45 C46 1.3900 . ?
C46 H46 0.9300 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
Cl3A C48A 1.80(2) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A Cl2A 1.81(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
P1 Ru1 H 87.3 . . ?
P1 Ru1 P2 167.64(4) . . ?
P2 Ru1 H 80.4 . . ?
N1 Ru1 H 171.2 . . ?
N1 Ru1 P1 95.28(10) . . ?
N1 Ru1 P2 96.65(10) . . ?
N2 Ru1 H 95.7 . . ?
N2 Ru1 P1 90.25(10) . . ?
N2 Ru1 P2 89.53(10) . . ?
N2 Ru1 N1 75.89(14) . . ?
C47 Ru1 H 84.0 . . ?
C47 Ru1 P1 89.26(15) . . ?
C47 Ru1 P2 90.90(15) . . ?
C47 Ru1 N1 104.37(17) . . ?
C47 Ru1 N2 179.47(17) . . ?
C11 P1 Ru1 118.85(18) . . ?
C11 P1 C17 100.1(2) . . ?
C11 P1 C23 103.5(2) . . ?
C17 P1 Ru1 115.27(14) . . ?
C23 P1 Ru1 113.01(13) . . ?
C23 P1 C17 104.2(2) . . ?
C29 P2 Ru1 112.79(15) . . ?
C29 P2 C41 104.19(19) . . ?
C35 P2 Ru1 119.45(16) . . ?
C35 P2 C29 101.5(2) . . ?
C35 P2 C41 101.96(18) . . ?
C41 P2 Ru1 114.97(11) . . ?
C1 O1 H1 109.5 . . ?
C1 N1 Ru1 127.8(3) . . ?
C1 N1 C5 117.9(4) . . ?
C5 N1 Ru1 114.3(3) . . ?
C6 N2 Ru1 117.5(3) . . ?
C6 N2 C10 119.2(4) . . ?
C10 N2 Ru1 123.2(3) . . ?
O1 C1 N1 115.8(4) . . ?
O1 C1 C2 122.2(5) . . ?
N1 C1 C2 122.0(5) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(6) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.0(5) . . ?
N1 C5 C6 115.9(4) . . ?
C4 C5 C6 122.0(5) . . ?
N2 C6 C5 116.3(4) . . ?
N2 C6 C7 120.7(5) . . ?
C7 C6 C5 123.0(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.1(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.7(6) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 P1 124.0(5) . . ?
C16 C11 P1 117.9(4) . . ?
C16 C11 C12 118.0(5) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(8) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(8) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 121.3(7) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C22 C17 P1 120.6(2) . . ?
C22 C17 C18 120.0 . . ?
C18 C17 P1 119.3(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C24 C23 P1 120.4(3) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 P1 119.5(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 P2 117.8(4) . . ?
C34 C29 P2 123.5(4) . . ?
C34 C29 C30 118.4(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(6) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(6) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(6) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 120.6(6) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 P2 119.1(4) . . ?
C40 C35 P2 122.5(4) . . ?
C40 C35 C36 118.2(5) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0(6) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(5) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.0(5) . . ?
C39 C40 H40 119.5 . . ?
C42 C41 P2 121.08(19) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P2 118.75(19) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
O2 C47 Ru1 177.8(4) . . ?
Cl2 C48 Cl3 103.2(10) . . ?
Cl2 C48 H48A 111.1 . . ?
Cl2 C48 H48B 111.1 . . ?
Cl3 C48 H48A 111.1 . . ?
Cl3 C48 H48B 111.1 . . ?
H48A C48 H48B 109.1 . . ?
Cl3A C48A H48C 111.4 . . ?
Cl3A C48A H48D 111.4 . . ?
Cl3A C48A Cl2A 101.6(14) . . ?
H48C C48A H48D 109.3 . . ?
Cl2A C48A H48C 111.4 . . ?
Cl2A C48A H48D 111.4 . . ?

_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_1_b
_database_code_depnum_ccdc_archive 'CCDC 1906744'
loop_
_audit_author_name
_audit_author_address
'Dafa Chen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2019-03-30 deposited with the CCDC.	2019-08-16 downloaded from the CCDC.
;
_audit_creation_date             2019-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H41 N2 O2 P2 Ru, Cl, 3(C H2 Cl2)'
_chemical_formula_sum            'C51 H47 Cl7 N2 O2 P2 Ru'
_chemical_formula_weight         1131.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5226(7)
_cell_length_b                   14.6020(7)
_cell_length_c                   14.9635(6)
_cell_angle_alpha                95.1960(10)
_cell_angle_beta                 115.0700(10)
_cell_angle_gamma                104.090(2)
_cell_volume                     2531.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.317
_cell_measurement_theta_min      2.618
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1300 before and 0.0553 after correction. The Ratio of minimum to maximum transmission is 0.7343. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28370
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.356
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                16494
_reflns_number_total             19784
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1182
_refine_ls_number_reflns         19784
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.027
_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)+(0.0503P)²+1.0188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.84(3)
 0.16(3)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B), C101(H10C,
 H10D), C102(H10E,H10F)
3.b 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), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C43(H43), C44(H44), C45(H45), C46(H46), C50(H50), C51(H51),
 C52(H52), C53(H53), C54(H54), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
  C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C69(H69),
 C70(H70), C71(H71), C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78),
  C80(H80), C81(H81), C82(H82), C83(H83), C84(H84), C86(H86), C87(H87),
 C88(H88), C91(H91), C92(H92), C93(H93), C94(H94)
3.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C95(H95A,H95B,H95C)
;
_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 0.48953(3) 0.39563(3) 0.23842(3) 0.01881(13) Uani 1 1 d . . . . .
Ru2 Ru 0.52272(3) 0.60501(3) 0.77145(3) 0.01926(13) Uani 1 1 d . . . . .
Cl1 Cl 0.53018(19) -0.13299(15) 0.2749(2) 0.0633(7) Uani 1 1 d . . . . .
Cl2 Cl 0.49565(18) 1.10161(15) 0.68602(19) 0.0550(6) Uani 1 1 d . . . . .
Cl3 Cl 0.1338(3) 0.9735(2) 0.4447(2) 0.0659(8) Uani 1 1 d . . . . .
Cl4 Cl 0.2824(3) 0.9106(2) 0.3772(3) 0.0791(9) Uani 1 1 d . . . . .
Cl5 Cl 0.1749(3) 1.0108(3) 0.7171(3) 0.0836(10) Uani 1 1 d . . . . .
Cl6 Cl 0.2753(3) 0.8664(2) 0.7979(3) 0.0848(11) Uani 1 1 d . . . . .
Cl7 Cl 0.8165(3) 1.1325(2) 0.9565(2) 0.0781(8) Uani 1 1 d . . . . .
Cl8 Cl 0.8301(2) 0.98412(18) 0.8220(2) 0.0617(7) Uani 1 1 d . . . . .
Cl9 Cl 0.6934(2) 1.05042(16) 0.57861(18) 0.0530(6) Uani 1 1 d . . . . .
Cl10 Cl 0.8892(2) 1.0237(2) 0.5565(2) 0.0651(8) Uani 1 1 d . . . . .
Cl11 Cl 0.1779(3) 0.0180(3) 0.1602(3) 0.0886(11) Uani 1 1 d . . . . .
Cl12 Cl 0.2192(4) -0.0914(3) 0.0136(3) 0.1288(16) Uani 1 1 d . . . . .
Cl13 Cl 0.7330(2) 0.1208(2) 0.1959(2) 0.0582(7) Uani 1 1 d . . . . .
Cl14 Cl 0.8461(3) -0.0166(2) 0.2824(3) 0.0716(8) Uani 1 1 d . . . . .
P1 P 0.29056(16) 0.37124(14) 0.16479(14) 0.0205(4) Uani 1 1 d . . . . .
P2 P 0.69255(16) 0.44995(14) 0.30882(14) 0.0201(4) Uani 1 1 d . . . . .
P3 P 0.31955(16) 0.54425(14) 0.69443(14) 0.0208(4) Uani 1 1 d . . . . .
P4 P 0.72190(16) 0.63198(14) 0.83542(14) 0.0195(4) Uani 1 1 d . . . . .
O1 O 0.5100(5) 0.3263(4) 0.4420(4) 0.0304(13) Uani 1 1 d . . . . .
O2 O 0.5260(4) 0.5311(3) 0.4196(3) 0.0341(11) Uani 1 1 d . . . . .
O3 O 0.5699(5) 0.6953(4) 0.9956(4) 0.0338(13) Uani 1 1 d . . . . .
O4 O 0.5332(4) 0.4810(4) 0.9217(4) 0.0348(11) Uani 1 1 d . . . . .
N1 N 0.4863(4) 0.2603(4) 0.2910(4) 0.0244(11) Uani 1 1 d . . . . .
N2 N 0.4644(4) 0.2943(4) 0.1134(4) 0.0247(11) Uani 1 1 d . . . . .
N3 N 0.5467(4) 0.7478(4) 0.8547(4) 0.0236(11) Uani 1 1 d . . . . .
N4 N 0.5133(4) 0.6971(4) 0.6671(4) 0.0210(10) Uani 1 1 d . . . . .
H H 0.486(5) 0.477(4) 0.180(4) 0.006(15) Uiso 1 1 d . . . . .
HA H 0.515(7) 0.532(6) 0.692(6) 0.05(3) Uiso 1 1 d . . . . .
C1 C 0.2462(7) 0.4797(5) 0.1649(5) 0.0214(16) Uani 1 1 d . . . . .
C2 C 0.3240(7) 0.5727(6) 0.1948(6) 0.0276(18) Uani 1 1 d . . . . .
H2 H 0.4035 0.5814 0.2174 0.033 Uiso 1 1 calc R . . . .
C3 C 0.2838(8) 0.6545(6) 0.1913(7) 0.037(2) Uani 1 1 d . . . . .
H3 H 0.3367 0.7178 0.2114 0.045 Uiso 1 1 calc R . . . .
C4 C 0.1708(8) 0.6425(6) 0.1595(6) 0.0340(19) Uani 1 1 d . . . . .
H4 H 0.1447 0.6975 0.1568 0.041 Uiso 1 1 calc R . . . .
C5 C 0.0932(7) 0.5506(6) 0.1309(6) 0.0309(19) Uani 1 1 d . . . . .
H5 H 0.0142 0.5431 0.1094 0.037 Uiso 1 1 calc R . . . .
C6 C 0.1287(7) 0.4702(6) 0.1332(6) 0.0259(17) Uani 1 1 d . . . . .
H6 H 0.0742 0.4077 0.1134 0.031 Uiso 1 1 calc R . . . .
C7 C 0.2102(6) 0.2992(5) 0.2228(6) 0.0212(15) Uani 1 1 d . . . . .
C8 C 0.2571(7) 0.3223(6) 0.3264(6) 0.0285(17) Uani 1 1 d . . . . .
H8 H 0.3280 0.3727 0.3648 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2010(7) 0.2721(7) 0.3756(7) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.2337 0.2879 0.4473 0.046 Uiso 1 1 calc R . . . .
C10 C 0.0980(7) 0.1995(6) 0.3194(7) 0.0348(19) Uani 1 1 d . . . . .
H10 H 0.0604 0.1643 0.3527 0.042 Uiso 1 1 calc R . . . .
C11 C 0.0488(8) 0.1775(6) 0.2150(7) 0.039(2) Uani 1 1 d . . . . .
H11 H -0.0232 0.1286 0.1761 0.046 Uiso 1 1 calc R . . . .
C12 C 0.1057(7) 0.2276(6) 0.1680(6) 0.0291(17) Uani 1 1 d . . . . .
H12 H 0.0723 0.2125 0.0963 0.035 Uiso 1 1 calc R . . . .
C13 C 0.2133(6) 0.3110(6) 0.0309(6) 0.0244(16) Uani 1 1 d . . . . .
C14 C 0.1902(7) 0.2122(6) 0.0011(6) 0.0319(18) Uani 1 1 d . . . . .
H14 H 0.2128 0.1750 0.0507 0.038 Uiso 1 1 calc R . . . .
C15 C 0.1353(8) 0.1681(7) -0.0993(7) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.1151 0.0998 -0.1190 0.054 Uiso 1 1 calc R . . . .
C16 C 0.1088(8) 0.2226(8) -0.1729(7) 0.049(2) Uani 1 1 d . . . . .
H16 H 0.0739 0.1919 -0.2424 0.059 Uiso 1 1 calc R . . . .
C17 C 0.1330(9) 0.3198(8) -0.1450(7) 0.049(2) Uani 1 1 d . . . . .
H17 H 0.1139 0.3567 -0.1953 0.059 Uiso 1 1 calc R . . . .
C18 C 0.1856(7) 0.3656(7) -0.0434(6) 0.0326(19) Uani 1 1 d . . . . .
H18 H 0.2026 0.4336 -0.0244 0.039 Uiso 1 1 calc R . . . .
C19 C 0.7621(7) 0.5810(6) 0.3494(6) 0.0217(16) Uani 1 1 d . . . . .
C20 C 0.6983(7) 0.6454(6) 0.3277(6) 0.0257(17) Uani 1 1 d . . . . .
H20 H 0.6168 0.6207 0.2921 0.031 Uiso 1 1 calc R . . . .
C21 C 0.7520(7) 0.7458(6) 0.3574(6) 0.0309(18) Uani 1 1 d . . . . .
H21 H 0.7080 0.7892 0.3434 0.037 Uiso 1 1 calc R . . . .
C22 C 0.8720(7) 0.7802(6) 0.4081(6) 0.0322(18) Uani 1 1 d . . . . .
H22 H 0.9099 0.8481 0.4276 0.039 Uiso 1 1 calc R . . . .
C23 C 0.9364(8) 0.7178(6) 0.4305(7) 0.039(2) Uani 1 1 d . . . . .
H23 H 1.0179 0.7424 0.4662 0.047 Uiso 1 1 calc R . . . .
C24 C 0.8818(7) 0.6192(6) 0.4007(7) 0.0323(19) Uani 1 1 d . . . . .
H24 H 0.9266 0.5764 0.4153 0.039 Uiso 1 1 calc R . . . .
C25 C 0.7586(7) 0.4063(5) 0.4235(5) 0.0230(16) Uani 1 1 d . . . . .
C26 C 0.7979(7) 0.4631(6) 0.5198(6) 0.0296(18) Uani 1 1 d . . . . .
H26 H 0.7998 0.5289 0.5269 0.036 Uiso 1 1 calc R . . . .
C27 C 0.8341(8) 0.4239(7) 0.6048(6) 0.041(2) Uani 1 1 d . . . . .
H27 H 0.8603 0.4627 0.6698 0.049 Uiso 1 1 calc R . . . .
C28 C 0.8320(8) 0.3283(6) 0.5947(7) 0.038(2) Uani 1 1 d . . . . .
H28 H 0.8569 0.3015 0.6530 0.045 Uiso 1 1 calc R . . . .
C29 C 0.7940(7) 0.2713(6) 0.5005(6) 0.0311(17) Uani 1 1 d . . . . .
H29 H 0.7943 0.2061 0.4941 0.037 Uiso 1 1 calc R . . . .
C30 C 0.7552(7) 0.3102(5) 0.4149(6) 0.0254(16) Uani 1 1 d . . . . .
H30 H 0.7261 0.2703 0.3499 0.030 Uiso 1 1 calc R . . . .
C31 C 0.7581(7) 0.4165(5) 0.2325(6) 0.0216(15) Uani 1 1 d . . . . .
C32 C 0.8554(7) 0.3856(6) 0.2681(6) 0.0273(16) Uani 1 1 d . . . . .
H32 H 0.8926 0.3826 0.3372 0.033 Uiso 1 1 calc R . . . .
C33 C 0.8984(7) 0.3592(6) 0.2036(7) 0.037(2) Uani 1 1 d . . . . .
H33 H 0.9654 0.3395 0.2290 0.045 Uiso 1 1 calc R . . . .
C34 C 0.8439(7) 0.3618(6) 0.1028(6) 0.0327(18) Uani 1 1 d . . . . .
H34 H 0.8706 0.3401 0.0580 0.039 Uiso 1 1 calc R . . . .
C35 C 0.7507(7) 0.3957(6) 0.0671(6) 0.0304(17) Uani 1 1 d . . . . .
H35 H 0.7161 0.4008 -0.0016 0.036 Uiso 1 1 calc R . . . .
C36 C 0.7075(6) 0.4225(6) 0.1304(5) 0.0268(16) Uani 1 1 d . . . . .
H36 H 0.6428 0.4452 0.1047 0.032 Uiso 1 1 calc R . . . .
C37 C 0.4987(5) 0.2473(5) 0.3821(5) 0.0278(14) Uani 1 1 d . . . . .
C38 C 0.4992(7) 0.1584(6) 0.4102(7) 0.0358(19) Uani 1 1 d . . . . .
H38 H 0.5026 0.1495 0.4734 0.043 Uiso 1 1 calc R . . . .
C39 C 0.4946(6) 0.0850(5) 0.3438(6) 0.0363(16) Uani 1 1 d . . . . .
H39 H 0.4984 0.0250 0.3624 0.044 Uiso 1 1 calc R . . . .
C40 C 0.4845(6) 0.0964(5) 0.2498(6) 0.0334(15) Uani 1 1 d . . . . .
H40 H 0.4813 0.0451 0.2039 0.040 Uiso 1 1 calc R . . . .
C41 C 0.4791(7) 0.1855(5) 0.2244(6) 0.0264(17) Uani 1 1 d . . . . .
C42 C 0.4667(6) 0.2051(5) 0.1258(5) 0.0274(14) Uani 1 1 d . . . . .
C43 C 0.4557(7) 0.1341(6) 0.0488(6) 0.0395(19) Uani 1 1 d . . . . .
H43 H 0.4581 0.0713 0.0591 0.047 Uiso 1 1 calc R . . . .
C44 C 0.4414(8) 0.1579(6) -0.0408(6) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.4366 0.1120 -0.0929 0.060 Uiso 1 1 calc R . . . .
C45 C 0.4338(7) 0.2491(6) -0.0569(6) 0.0423(18) Uani 1 1 d . . . . .
H45 H 0.4219 0.2658 -0.1198 0.051 Uiso 1 1 calc R . . . .
C46 C 0.4442(7) 0.3140(6) 0.0216(6) 0.0298(18) Uani 1 1 d . . . . .
H46 H 0.4369 0.3756 0.0110 0.036 Uiso 1 1 calc R . . . .
C47 C 0.5242(8) 0.3212(7) 0.5422(6) 0.049(2) Uani 1 1 d . . . . .
H47A H 0.4591 0.2700 0.5377 0.073 Uiso 1 1 calc GR . . . .
H47B H 0.5276 0.3834 0.5761 0.073 Uiso 1 1 calc GR . . . .
H47C H 0.5957 0.3069 0.5809 0.073 Uiso 1 1 calc GR . . . .
C48 C 0.5109(5) 0.4794(5) 0.3492(5) 0.0229(13) Uani 1 1 d . . . . .
C49 C 0.2478(7) 0.5816(6) 0.7655(6) 0.0273(17) Uani 1 1 d . . . . .
C50 C 0.3033(8) 0.5970(6) 0.8679(7) 0.038(2) Uani 1 1 d . . . . .
H50 H 0.3742 0.5839 0.9000 0.046 Uiso 1 1 calc R . . . .
C51 C 0.2573(8) 0.6319(7) 0.9269(7) 0.046(2) Uani 1 1 d . . . . .
H51 H 0.2980 0.6442 0.9986 0.055 Uiso 1 1 calc R . . . .
C52 C 0.1531(8) 0.6482(6) 0.8803(8) 0.044(2) Uani 1 1 d . . . . .
H52 H 0.1211 0.6714 0.9197 0.053 Uiso 1 1 calc R . . . .
C53 C 0.0960(8) 0.6309(6) 0.7778(8) 0.040(2) Uani 1 1 d . . . . .
H53 H 0.0239 0.6422 0.7459 0.048 Uiso 1 1 calc R . . . .
C54 C 0.1417(7) 0.5970(6) 0.7191(6) 0.0300(17) Uani 1 1 d . . . . .
H54 H 0.1006 0.5844 0.6474 0.036 Uiso 1 1 calc R . . . .
C55 C 0.2564(6) 0.4114(5) 0.6586(6) 0.0236(16) Uani 1 1 d . . . . .
C56 C 0.1369(7) 0.3709(6) 0.6101(6) 0.0335(19) Uani 1 1 d . . . . .
H56 H 0.0892 0.4113 0.5985 0.040 Uiso 1 1 calc R . . . .
C57 C 0.0885(7) 0.2709(6) 0.5790(7) 0.0334(19) Uani 1 1 d . . . . .
H57 H 0.0073 0.2427 0.5460 0.040 Uiso 1 1 calc R . . . .
C58 C 0.1582(7) 0.2119(6) 0.5959(6) 0.0318(18) Uani 1 1 d . . . . .
H58 H 0.1246 0.1436 0.5733 0.038 Uiso 1 1 calc R . . . .
C59 C 0.2733(7) 0.2512(6) 0.6444(6) 0.0316(18) Uani 1 1 d . . . . .
H59 H 0.3204 0.2102 0.6582 0.038 Uiso 1 1 calc R . . . .
C60 C 0.3242(7) 0.3510(6) 0.6747(6) 0.0276(17) Uani 1 1 d . . . . .
H60 H 0.4056 0.3779 0.7064 0.033 Uiso 1 1 calc R . . . .
C61 C 0.2121(7) 0.5216(7) 0.4837(6) 0.0340(19) Uani 1 1 d . . . . .
H61 H 0.2120 0.4563 0.4798 0.041 Uiso 1 1 calc R . . . .
C62 C 0.1716(8) 0.5575(8) 0.3951(7) 0.046(2) Uani 1 1 d . . . . .
H62 H 0.1420 0.5158 0.3310 0.055 Uiso 1 1 calc R . . . .
C63 C 0.1748(7) 0.6532(7) 0.4012(6) 0.041(2) Uani 1 1 d . . . . .
H63 H 0.1476 0.6772 0.3413 0.049 Uiso 1 1 calc R . . . .
C64 C 0.2166(7) 0.7130(6) 0.4926(7) 0.036(2) Uani 1 1 d . . . . .
H64 H 0.2204 0.7792 0.4964 0.043 Uiso 1 1 calc R . . . .
C65 C 0.2535(6) 0.6785(6) 0.5803(6) 0.0293(18) Uani 1 1 d . . . . .
H65 H 0.2801 0.7202 0.6438 0.035 Uiso 1 1 calc R . . . .
C66 C 0.2517(6) 0.5819(6) 0.5753(6) 0.0232(15) Uani 1 1 d . . . . .
C67 C 0.8035(6) 0.6963(6) 0.9681(6) 0.0247(16) Uani 1 1 d . . . . .
C68 C 0.8248(7) 0.7974(6) 0.9915(7) 0.0331(19) Uani 1 1 d . . . . .
H68 H 0.8003 0.8319 0.9395 0.040 Uiso 1 1 calc R . . . .
C69 C 0.8838(8) 0.8457(8) 1.0949(7) 0.050(3) Uani 1 1 d . . . . .
H69 H 0.8984 0.9136 1.1120 0.060 Uiso 1 1 calc R . . . .
C70 C 0.9199(8) 0.7977(8) 1.1701(7) 0.049(2) Uani 1 1 d . . . . .
H70 H 0.9635 0.8322 1.2387 0.059 Uiso 1 1 calc R . . . .
C71 C 0.8929(8) 0.6981(8) 1.1464(6) 0.048(3) Uani 1 1 d . . . . .
H71 H 0.9125 0.6635 1.1990 0.058 Uiso 1 1 calc R . . . .
C72 C 0.8365(7) 0.6477(7) 1.0446(6) 0.0324(19) Uani 1 1 d . . . . .
H72 H 0.8213 0.5797 1.0288 0.039 Uiso 1 1 calc R . . . .
C73 C 0.7658(7) 0.5216(5) 0.8372(5) 0.0225(16) Uani 1 1 d . . . . .
C74 C 0.6919(7) 0.4298(6) 0.8039(6) 0.0268(17) Uani 1 1 d . . . . .
H74 H 0.6119 0.4205 0.7777 0.032 Uiso 1 1 calc R . . . .
C75 C 0.7291(8) 0.3495(6) 0.8067(6) 0.0292(18) Uani 1 1 d . . . . .
H75 H 0.6758 0.2861 0.7834 0.035 Uiso 1 1 calc R . . . .
C76 C 0.8471(8) 0.3636(6) 0.8446(6) 0.0334(19) Uani 1 1 d . . . . .
H76 H 0.8745 0.3093 0.8470 0.040 Uiso 1 1 calc R . . . .
C77 C 0.9237(8) 0.4562(6) 0.8786(6) 0.033(2) Uani 1 1 d . . . . .
H77 H 1.0038 0.4659 0.9050 0.040 Uiso 1 1 calc R . . . .
C78 C 0.8824(7) 0.5356(6) 0.8739(6) 0.0289(18) Uani 1 1 d . . . . .
H78 H 0.9345 0.5994 0.8960 0.035 Uiso 1 1 calc R . . . .
C79 C 0.7964(6) 0.6976(5) 0.7715(6) 0.0226(16) Uani 1 1 d . . . . .
C80 C 0.7487(7) 0.6652(6) 0.6671(6) 0.0280(17) Uani 1 1 d . . . . .
H80 H 0.6811 0.6110 0.6327 0.034 Uiso 1 1 calc R . . . .
C81 C 0.7995(7) 0.7118(6) 0.6137(6) 0.0327(18) Uani 1 1 d . . . . .
H81 H 0.7655 0.6901 0.5424 0.039 Uiso 1 1 calc R . . . .
C82 C 0.8979(8) 0.7885(6) 0.6621(6) 0.0359(19) Uani 1 1 d . . . . .
H82 H 0.9305 0.8208 0.6240 0.043 Uiso 1 1 calc R . . . .
C83 C 0.9506(7) 0.8198(6) 0.7663(6) 0.0341(18) Uani 1 1 d . . . . .
H83 H 1.0207 0.8717 0.8006 0.041 Uiso 1 1 calc R . . . .
C84 C 0.8984(7) 0.7734(6) 0.8192(7) 0.0338(19) Uani 1 1 d . . . . .
H84 H 0.9339 0.7944 0.8907 0.041 Uiso 1 1 calc R . . . .
C85 C 0.5673(6) 0.7694(5) 0.9513(5) 0.0308(14) Uani 1 1 d . . . . .
C86 C 0.5828(7) 0.8626(6) 0.9983(6) 0.041(2) Uani 1 1 d . . . . .
H86 H 0.5937 0.8758 1.0658 0.049 Uiso 1 1 calc R . . . .
C87 C 0.5820(7) 0.9352(6) 0.9453(6) 0.046(2) Uani 1 1 d . . . . .
H87 H 0.5957 0.9997 0.9768 0.055 Uiso 1 1 calc R . . . .
C88 C 0.5611(7) 0.9133(5) 0.8462(6) 0.0402(17) Uani 1 1 d . . . . .
H88 H 0.5577 0.9621 0.8081 0.048 Uiso 1 1 calc R . . . .
C89 C 0.5450(7) 0.8198(6) 0.8022(6) 0.0288(18) Uani 1 1 d . . . . .
C90 C 0.5273(5) 0.7912(5) 0.6989(5) 0.0260(13) Uani 1 1 d . . . . .
C91 C 0.5214(7) 0.8554(6) 0.6337(6) 0.0329(18) Uani 1 1 d . . . . .
H91 H 0.5315 0.9215 0.6566 0.039 Uiso 1 1 calc R . . . .
C92 C 0.5012(6) 0.8224(6) 0.5368(6) 0.0374(17) Uani 1 1 d . . . . .
H92 H 0.4993 0.8656 0.4928 0.045 Uiso 1 1 calc R . . . .
C93 C 0.4835(6) 0.7251(6) 0.5037(6) 0.0348(16) Uani 1 1 d . . . . .
H93 H 0.4669 0.7002 0.4362 0.042 Uiso 1 1 calc R . . . .
C94 C 0.4904(7) 0.6655(6) 0.5707(6) 0.0296(17) Uani 1 1 d . . . . .
H94 H 0.4786 0.5990 0.5481 0.035 Uiso 1 1 calc R . . . .
C95 C 0.5974(8) 0.7088(7) 1.1013(6) 0.054(2) Uani 1 1 d . . . . .
H95A H 0.6699 0.7612 1.1412 0.081 Uiso 1 1 calc GR . . . .
H95B H 0.6050 0.6488 1.1238 0.081 Uiso 1 1 calc GR . . . .
H95C H 0.5358 0.7255 1.1104 0.081 Uiso 1 1 calc GR . . . .
C96 C 0.5297(6) 0.5289(5) 0.8644(5) 0.0265(14) Uani 1 1 d . . . . .
C97 C 0.2624(8) 1.0100(7) 0.4361(8) 0.055(3) Uani 1 1 d . . . . .
H97A H 0.3278 1.0377 0.5047 0.066 Uiso 1 1 calc R . . . .
H97B H 0.2601 1.0609 0.3964 0.066 Uiso 1 1 calc R . . . .
C98 C 0.2567(10) 0.9369(8) 0.7079(8) 0.060(3) Uani 1 1 d . . . . .
H98A H 0.2171 0.8944 0.6394 0.072 Uiso 1 1 calc R . . . .
H98B H 0.3326 0.9777 0.7187 0.072 Uiso 1 1 calc R . . . .
C99 C 0.8004(9) 1.0925(6) 0.8362(8) 0.059(3) Uani 1 1 d . . . . .
H99A H 0.7205 1.0840 0.7855 0.070 Uiso 1 1 calc R . . . .
H99B H 0.8523 1.1430 0.8222 0.070 Uiso 1 1 calc R . . . .
C100 C 0.7505(8) 0.9664(6) 0.5406(8) 0.052(2) Uani 1 1 d . . . . .
H10A H 0.7537 0.9162 0.5811 0.062 Uiso 1 1 calc R . . . .
H10B H 0.6992 0.9340 0.4686 0.062 Uiso 1 1 calc R . . . .
C101 C 0.2079(13) -0.0847(9) 0.1263(10) 0.089(4) Uani 1 1 d . . . . .
H10C H 0.1465 -0.1426 0.1188 0.107 Uiso 1 1 calc R . . . .
H10D H 0.2811 -0.0859 0.1815 0.107 Uiso 1 1 calc R . . . .
C102 C 0.7561(10) 0.0501(8) 0.2866(9) 0.059(3) Uani 1 1 d . . . . .
H10E H 0.6814 0.0053 0.2742 0.071 Uiso 1 1 calc R . . . .
H10F H 0.7914 0.0925 0.3547 0.071 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.352(2) . ?
Ru1 P2 2.3692(19) . ?
Ru1 N1 2.189(6) . ?
Ru1 N2 2.126(5) . ?
Ru1 H 1.53(6) . ?
Ru1 C48 1.840(7) . ?
Ru2 P3 2.368(2) . ?
Ru2 P4 2.3572(19) . ?
Ru2 N3 2.206(5) . ?
Ru2 N4 2.135(5) . ?
Ru2 HA 1.47(8) . ?
Ru2 C96 1.843(7) . ?
Cl3 C97 1.754(9) . ?
Cl4 C97 1.766(10) . ?
Cl5 C98 1.759(11) . ?
Cl6 C98 1.740(11) . ?
Cl7 C99 1.745(10) . ?
Cl8 C99 1.742(9) . ?
Cl9 C100 1.770(9) . ?
Cl10 C100 1.759(10) . ?
Cl11 C101 1.734(14) . ?
Cl12 C101 1.752(13) . ?
Cl13 C102 1.747(11) . ?
Cl14 C102 1.751(11) . ?
P1 C1 1.826(7) . ?
P1 C7 1.858(8) . ?
P1 C13 1.828(7) . ?
P2 C19 1.829(8) . ?
P2 C25 1.823(8) . ?
P2 C31 1.815(7) . ?
P3 C49 1.843(8) . ?
P3 C55 1.843(8) . ?
P3 C66 1.832(8) . ?
P4 C67 1.829(8) . ?
P4 C73 1.847(8) . ?
P4 C79 1.833(7) . ?
O1 C37 1.330(8) . ?
O1 C47 1.438(8) . ?
O2 C48 1.148(8) . ?
O3 C85 1.319(9) . ?
O3 C95 1.444(9) . ?
O4 C96 1.148(8) . ?
N1 C37 1.339(8) . ?
N1 C41 1.365(9) . ?
N2 C42 1.338(8) . ?
N2 C46 1.354(9) . ?
N3 C85 1.341(8) . ?
N3 C89 1.367(10) . ?
N4 C90 1.352(8) . ?
N4 C94 1.350(9) . ?
C1 C2 1.395(11) . ?
C1 C6 1.418(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.353(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(11) . ?
C7 C12 1.380(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(11) . ?
C13 C18 1.401(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(10) . ?
C19 C24 1.396(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.401(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.403(10) . ?
C25 C30 1.385(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.396(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(10) . ?
C31 C36 1.406(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.365(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.398(10) . ?
C41 C42 1.476(10) . ?
C42 C43 1.410(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.361(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.395(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.375(10) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.358(11) . ?
C49 C54 1.390(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.400(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.375(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.358(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.389(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(11) . ?
C55 C60 1.385(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.388(11) . ?
C58 H58 0.9500 . ?
C58 C59 1.346(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.390(11) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.407(12) . ?
C61 C66 1.369(11) . ?
C62 H62 0.9500 . ?
C62 C63 1.381(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.357(12) . ?
C64 H64 0.9500 . ?
C64 C65 1.383(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.399(11) . ?
C67 C68 1.413(11) . ?
C67 C72 1.372(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.418(12) . ?
C69 H69 0.9500 . ?
C69 C70 1.357(14) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(14) . ?
C71 H71 0.9500 . ?
C71 C72 1.408(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.360(11) . ?
C73 C78 1.384(11) . ?
C74 H74 0.9500 . ?
C74 C75 1.379(11) . ?
C75 H75 0.9500 . ?
C75 C76 1.401(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.381(12) . ?
C77 H77 0.9500 . ?
C77 C78 1.399(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.394(10) . ?
C79 C84 1.384(11) . ?
C80 H80 0.9500 . ?
C80 C81 1.383(11) . ?
C81 H81 0.9500 . ?
C81 C82 1.363(12) . ?
C82 H82 0.9500 . ?
C82 C83 1.385(11) . ?
C83 H83 0.9500 . ?
C83 C84 1.386(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.398(10) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(12) . ?
C87 H87 0.9500 . ?
C87 C88 1.377(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.384(10) . ?
C89 C90 1.464(10) . ?
C90 C91 1.405(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.372(11) . ?
C92 H92 0.9500 . ?
C92 C93 1.388(11) . ?
C93 H93 0.9500 . ?
C93 C94 1.375(10) . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 169.39(7) . . ?
P1 Ru1 H 82(2) . . ?
P2 Ru1 H 89(2) . . ?
N1 Ru1 P1 97.14(14) . . ?
N1 Ru1 P2 93.23(14) . . ?
N1 Ru1 H 168(2) . . ?
N2 Ru1 P1 89.97(15) . . ?
N2 Ru1 P2 94.76(15) . . ?
N2 Ru1 N1 75.9(2) . . ?
N2 Ru1 H 92(2) . . ?
C48 Ru1 P1 90.15(19) . . ?
C48 Ru1 P2 85.49(19) . . ?
C48 Ru1 N1 101.9(2) . . ?
C48 Ru1 N2 177.8(3) . . ?
C48 Ru1 H 90(2) . . ?
P3 Ru2 HA 86(3) . . ?
P4 Ru2 P3 167.97(7) . . ?
P4 Ru2 HA 83(3) . . ?
N3 Ru2 P3 98.64(14) . . ?
N3 Ru2 P4 93.21(14) . . ?
N3 Ru2 HA 159(3) . . ?
N4 Ru2 P3 90.41(14) . . ?
N4 Ru2 P4 94.62(14) . . ?
N4 Ru2 N3 75.2(2) . . ?
N4 Ru2 HA 85(3) . . ?
C96 Ru2 P3 89.2(2) . . ?
C96 Ru2 P4 86.2(2) . . ?
C96 Ru2 N3 102.6(2) . . ?
C96 Ru2 N4 177.7(2) . . ?
C96 Ru2 HA 97(3) . . ?
C1 P1 Ru1 116.5(3) . . ?
C1 P1 C7 101.0(3) . . ?
C1 P1 C13 102.4(4) . . ?
C7 P1 Ru1 116.7(3) . . ?
C13 P1 Ru1 113.9(2) . . ?
C13 P1 C7 104.3(3) . . ?
C19 P2 Ru1 116.4(3) . . ?
C25 P2 Ru1 111.0(3) . . ?
C25 P2 C19 103.6(3) . . ?
C31 P2 Ru1 118.6(3) . . ?
C31 P2 C19 101.1(3) . . ?
C31 P2 C25 104.2(3) . . ?
C49 P3 Ru2 117.5(3) . . ?
C49 P3 C55 103.1(4) . . ?
C55 P3 Ru2 116.0(3) . . ?
C66 P3 Ru2 112.3(2) . . ?
C66 P3 C49 102.6(4) . . ?
C66 P3 C55 103.5(4) . . ?
C67 P4 Ru2 112.6(2) . . ?
C67 P4 C73 102.6(3) . . ?
C67 P4 C79 105.0(4) . . ?
C73 P4 Ru2 115.3(3) . . ?
C79 P4 Ru2 118.8(3) . . ?
C79 P4 C73 100.7(3) . . ?
C37 O1 C47 118.6(6) . . ?
C85 O3 C95 120.3(6) . . ?
C37 N1 Ru1 126.6(4) . . ?
C37 N1 C41 118.8(6) . . ?
C41 N1 Ru1 114.4(5) . . ?
C42 N2 Ru1 117.8(4) . . ?
C42 N2 C46 118.1(6) . . ?
C46 N2 Ru1 124.1(5) . . ?
C85 N3 Ru2 125.7(5) . . ?
C85 N3 C89 119.0(6) . . ?
C89 N3 Ru2 115.2(4) . . ?
C90 N4 Ru2 117.9(4) . . ?
C94 N4 Ru2 123.4(5) . . ?
C94 N4 C90 118.7(6) . . ?
C2 C1 P1 122.3(6) . . ?
C2 C1 C6 118.3(7) . . ?
C6 C1 P1 119.5(6) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(8) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(8) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(8) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 P1 116.9(6) . . ?
C8 C7 C12 119.1(7) . . ?
C12 C7 P1 123.9(6) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(8) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(8) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(8) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(8) . . ?
C12 C11 H11 120.5 . . ?
C7 C12 H12 119.2 . . ?
C11 C12 C7 121.5(8) . . ?
C11 C12 H12 119.2 . . ?
C14 C13 P1 120.7(6) . . ?
C14 C13 C18 118.9(7) . . ?
C18 C13 P1 120.1(6) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(9) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(9) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(8) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(9) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.7(9) . . ?
C17 C18 H18 120.2 . . ?
C20 C19 P2 121.5(6) . . ?
C20 C19 C24 118.2(7) . . ?
C24 C19 P2 120.3(6) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.3(8) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.9 . . ?
C22 C21 C20 118.2(8) . . ?
C22 C21 H21 120.9 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(8) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(8) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.4(8) . . ?
C23 C24 H24 119.3 . . ?
C26 C25 P2 121.6(6) . . ?
C30 C25 P2 119.0(6) . . ?
C30 C25 C26 118.7(7) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(8) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(8) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(8) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(8) . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.8(7) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P2 124.7(6) . . ?
C32 C31 C36 117.7(6) . . ?
C36 C31 P2 117.5(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(7) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(8) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(7) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.8(7) . . ?
C35 C36 H36 119.6 . . ?
O1 C37 N1 113.5(6) . . ?
O1 C37 C38 124.0(7) . . ?
N1 C37 C38 122.5(7) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 C37 117.9(8) . . ?
C39 C38 H38 121.1 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(7) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.9 . . ?
C39 C40 C41 118.2(7) . . ?
C41 C40 H40 120.9 . . ?
N1 C41 C40 121.2(7) . . ?
N1 C41 C42 116.0(6) . . ?
C40 C41 C42 122.7(7) . . ?
N2 C42 C41 115.6(6) . . ?
N2 C42 C43 122.1(7) . . ?
C43 C42 C41 122.3(7) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.2(8) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.7(7) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 121.3 . . ?
C46 C45 C44 117.5(8) . . ?
C46 C45 H45 121.3 . . ?
N2 C46 C45 123.3(8) . . ?
N2 C46 H46 118.4 . . ?
C45 C46 H46 118.4 . . ?
O1 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
O1 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 Ru1 178.6(6) . . ?
C50 C49 P3 118.0(7) . . ?
C50 C49 C54 119.1(7) . . ?
C54 C49 P3 123.0(6) . . ?
C49 C50 H50 119.6 . . ?
C49 C50 C51 120.9(9) . . ?
C51 C50 H50 119.6 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.6(8) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 H52 120.1 . . ?
C53 C52 C51 119.8(8) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 119.6 . . ?
C52 C53 C54 120.8(8) . . ?
C54 C53 H53 119.6 . . ?
C49 C54 H54 120.1 . . ?
C53 C54 C49 119.8(8) . . ?
C53 C54 H54 120.1 . . ?
C56 C55 P3 118.9(6) . . ?
C60 C55 P3 121.7(6) . . ?
C60 C55 C56 119.4(7) . . ?
C55 C56 H56 120.4 . . ?
C57 C56 C55 119.2(8) . . ?
C57 C56 H56 120.4 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.4(8) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 120.1(8) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.9(8) . . ?
C60 C59 H59 119.6 . . ?
C55 C60 C59 120.0(8) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 H61 120.4 . . ?
C66 C61 H61 120.4 . . ?
C66 C61 C62 119.2(8) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.2(8) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.1(8) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(8) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.9(8) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 P3 121.6(6) . . ?
C61 C66 C65 119.9(7) . . ?
C65 C66 P3 118.0(6) . . ?
C68 C67 P4 118.6(6) . . ?
C72 C67 P4 121.4(6) . . ?
C72 C67 C68 119.9(7) . . ?
C67 C68 H68 121.0 . . ?
C67 C68 C69 118.0(8) . . ?
C69 C68 H68 121.0 . . ?
C68 C69 H69 119.1 . . ?
C70 C69 C68 121.8(9) . . ?
C70 C69 H69 119.1 . . ?
C69 C70 H70 120.2 . . ?
C69 C70 C71 119.6(8) . . ?
C71 C70 H70 120.2 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(9) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 120.4(8) . . ?
C67 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 P4 124.5(6) . . ?
C74 C73 C78 119.1(7) . . ?
C78 C73 P4 116.3(6) . . ?
C73 C74 H74 118.8 . . ?
C73 C74 C75 122.3(8) . . ?
C75 C74 H74 118.8 . . ?
C74 C75 H75 120.7 . . ?
C74 C75 C76 118.6(8) . . ?
C76 C75 H75 120.7 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0(8) . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.5(8) . . ?
C78 C77 H77 120.3 . . ?
C73 C78 C77 120.4(8) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 P4 116.9(6) . . ?
C84 C79 P4 125.2(6) . . ?
C84 C79 C80 117.8(7) . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.2(8) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 120.8(8) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 119.7 . . ?
C81 C82 C83 120.6(8) . . ?
C83 C82 H82 119.7 . . ?
C82 C83 H83 120.9 . . ?
C82 C83 C84 118.2(8) . . ?
C84 C83 H83 120.9 . . ?
C79 C84 C83 122.3(8) . . ?
C79 C84 H84 118.8 . . ?
C83 C84 H84 118.8 . . ?
O3 C85 N3 114.1(6) . . ?
O3 C85 C86 124.2(7) . . ?
N3 C85 C86 121.7(7) . . ?
C85 C86 H86 120.5 . . ?
C87 C86 C85 119.0(7) . . ?
C87 C86 H86 120.5 . . ?
C86 C87 H87 120.4 . . ?
C88 C87 C86 119.3(7) . . ?
C88 C87 H87 120.4 . . ?
C87 C88 H88 120.1 . . ?
C87 C88 C89 119.8(7) . . ?
C89 C88 H88 120.1 . . ?
N3 C89 C88 121.1(7) . . ?
N3 C89 C90 115.6(6) . . ?
C88 C89 C90 123.3(7) . . ?
N4 C90 C89 116.1(6) . . ?
N4 C90 C91 120.7(6) . . ?
C91 C90 C89 123.2(7) . . ?
C90 C91 H91 120.2 . . ?
C92 C91 C90 119.7(7) . . ?
C92 C91 H91 120.2 . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.4(7) . . ?
C93 C92 H92 120.3 . . ?
C92 C93 H93 120.8 . . ?
C94 C93 C92 118.5(7) . . ?
C94 C93 H93 120.8 . . ?
N4 C94 C93 123.1(8) . . ?
N4 C94 H94 118.5 . . ?
C93 C94 H94 118.5 . . ?
O3 C95 H95A 109.5 . . ?
O3 C95 H95B 109.5 . . ?
O3 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O4 C96 Ru2 179.4(7) . . ?
Cl3 C97 Cl4 110.3(5) . . ?
Cl3 C97 H97A 109.6 . . ?
Cl3 C97 H97B 109.6 . . ?
Cl4 C97 H97A 109.6 . . ?
Cl4 C97 H97B 109.6 . . ?
H97A C97 H97B 108.1 . . ?
Cl5 C98 H98A 109.6 . . ?
Cl5 C98 H98B 109.6 . . ?
Cl6 C98 Cl5 110.1(6) . . ?
Cl6 C98 H98A 109.6 . . ?
Cl6 C98 H98B 109.6 . . ?
H98A C98 H98B 108.2 . . ?
Cl7 C99 H99A 108.9 . . ?
Cl7 C99 H99B 108.9 . . ?
Cl8 C99 Cl7 113.4(6) . . ?
Cl8 C99 H99A 108.9 . . ?
Cl8 C99 H99B 108.9 . . ?
H99A C99 H99B 107.7 . . ?
Cl9 C100 H10A 109.4 . . ?
Cl9 C100 H10B 109.4 . . ?
Cl10 C100 Cl9 111.3(5) . . ?
Cl10 C100 H10A 109.4 . . ?
Cl10 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
Cl11 C101 Cl12 113.7(7) . . ?
Cl11 C101 H10C 108.8 . . ?
Cl11 C101 H10D 108.8 . . ?
Cl12 C101 H10C 108.8 . . ?
Cl12 C101 H10D 108.8 . . ?
H10C C101 H10D 107.7 . . ?
Cl13 C102 Cl14 111.1(5) . . ?
Cl13 C102 H10E 109.4 . . ?
Cl13 C102 H10F 109.4 . . ?
Cl14 C102 H10E 109.4 . . ?
Cl14 C102 H10F 109.4 . . ?
H10E C102 H10F 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.84(3)
2 0.16(3)

