# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_jr-iii-185_otf
_database_code_depnum_ccdc_archive 'CCDC 2193598'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-07-29 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cl P2 Ru, C F3 O3 S'
_chemical_formula_sum            'C44 H38 Cl F3 O3 P2 Ru S'
_chemical_formula_weight         902.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H38 Cl F3 O3 P2 Ru S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.47399(8)
_cell_length_b                   10.42115(6)
_cell_length_c                   30.03284(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.8863(6)
_cell_angle_gamma                90
_cell_volume                     3846.10(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25456
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      76.2890
_cell_measurement_theta_min      2.9850
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.548
_exptl_absorpt_coefficient_mu    5.705
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0355
0 0 -1 0.0491
1 0 0 0.0357
-1 0 0 0.0631
0 -1 0 0.0472
0 1 0 0.0386
-1 0 2 0.0347
1 0 -2 0.0282

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 -0.0000 1.0000 -0.0347 -0.0270 -0.0278
-0.0000 0.0000 -1.0000 0.0347 0.0270 0.0278
1.0000 -0.0000 0.0000 -0.1059 0.0553 0.0382
-1.0000 0.0000 -0.0000 0.1059 -0.0553 -0.0382
-0.0000 -1.0000 0.0000 -0.0117 -0.0982 0.1098
0.0000 1.0000 -0.0000 0.0117 0.0982 -0.1098
-1.0000 -0.0000 2.0000 0.0364 -0.1093 -0.0939
1.0000 0.0000 -2.0000 -0.0364 0.1093 0.0939

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40600
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.592
_diffrn_reflns_theta_min         2.987
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 109.00   0.50    0.50    --   79.00-144.00  82.74  130
  2  ω     55.00  84.00   0.50    0.50    --   77.03-125.00  90.00   58
  3  ω     50.00  96.00   0.50    0.50    --   79.00-137.00  -9.79   92
  4  ω     42.00  90.00   0.50    0.50    --   77.03-125.00 -60.00   96
  5  ω     49.00  74.00   0.50    0.50    --   77.03-125.00 -90.00   50
  6  ω     46.00  90.00   0.50    0.50    --   77.03-125.00-180.00   88
  7  ω     40.00  99.00   0.50    0.50    --   75.35-125.00   0.00  118
  8  ω     39.00  87.00   0.50    0.50    --   77.03-125.00 120.00   96
  9  ω     65.00  97.00   0.50    0.50    --   77.03-125.00 150.00   64
 10  ω     41.00 102.00   0.50    0.50    --   75.35   0.00  30.00  122
 11  ω     94.00 119.00   0.50    0.50    --   79.00  54.00 -65.43   50
 12  ω     94.00 119.00   0.50    0.50    --   79.00  57.00-150.86   50
 13  ω     49.00 104.00   0.50    0.50    --   75.35  15.00-180.00  110
 14  ω     49.00  74.00   0.50    0.50    --   75.35  15.00-120.00   50
 15  ω     43.00  89.00   0.50    0.50    --   65.71  15.00-180.00   92
 16  ω     83.00 112.00   0.50    0.50    --   75.35  15.00-120.00   58
 17  ω     76.00 104.00   0.50    0.50    --   75.35   0.00-120.00   56
 18  ω     56.00  99.00   0.50    0.50    --   77.03  15.00 -60.00   86
 19  ω     55.00  95.00   0.50    0.50    --   75.35   0.00 -30.00   80
 20  ω     81.00 106.00   0.50    0.50    --   77.03  15.00 -30.00   50
 21  ω     54.00 100.00   0.50    0.50    --   77.03  15.00  60.00   92
 22  ω   -109.00 -68.00   0.50    0.50    --  -70.18 -15.00 -90.00   82
 23  ω   -104.00 -73.00   0.50    0.50    --  -70.18   0.00-150.00   62
 24  ω   -104.00 -73.00   0.50    0.50    --  -70.18   0.00 -60.00   62
 25  ω   -104.00 -73.00   0.50    0.50    --  -70.18   0.00 -30.00   62
 26  ω   -104.00 -73.00   0.50    0.50    --  -70.18   0.00   0.00   62
 27  ω    -67.00 -41.00   0.50    0.50    --  -67.98 125.00  60.00   52
 28  ω    -90.00 -45.00   0.50    0.50    --  -70.18 125.00   0.00   90
 29  ω    -91.00 -41.00   0.50    0.50    --  -67.98 125.00 -90.00  100
 30  ω    -94.00 -66.00   0.50    0.50    --  -75.50 137.00-154.12   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1058512000
_diffrn_orient_matrix_UB_12      0.0116617000
_diffrn_orient_matrix_UB_13      -0.0347424000
_diffrn_orient_matrix_UB_21      0.0552636000
_diffrn_orient_matrix_UB_22      0.0982477000
_diffrn_orient_matrix_UB_23      -0.0270154000
_diffrn_orient_matrix_UB_31      0.0381844000
_diffrn_orient_matrix_UB_32      -0.1097953000
_diffrn_orient_matrix_UB_33      -0.0278482000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7431
_reflns_number_total             7930
_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 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.000122(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7930
_refine_ls_number_restraints     250
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.106
_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)+(0.0275P)²+3.0553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C44B-F2B = C44B-F3B = C44B-F1B
 1.33 with sigma of 0.02
 C44B-S1B
 1.82 with sigma of 0.02
 S1B-O1B = S1B-O2B = S1B-O3B
 1.44 with sigma of 0.02
 C44B-O2B
 2.56 with sigma of 0.04
 C44B-O1B
 2.58 with sigma of 0.04
 C44B-O3B
 2.57 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1A \\sim S1B \\sim F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim
O1A \\sim O1B \\sim O2B \\sim O3A \\sim O3B \\sim O4 \\sim C44A \\sim C44B:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(S1B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(C44B)=1-
 FVAR(1)
 Sof(S1A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(O1A)=Sof(O3A)=Sof(O4)=Sof(C44A)=FVAR(1)
5.a 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), C41(H41), C42(H42)
5.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.29172(2) 0.49224(2) 0.39640(2) 0.01795(5) Uani 1 1 d . . . . .
Cl1 Cl 0.24770(3) 0.68826(4) 0.35490(2) 0.02360(9) Uani 1 1 d . . . . .
P1 P 0.10911(3) 0.41887(4) 0.37817(2) 0.01767(9) Uani 1 1 d . . . . .
P2 P 0.35430(3) 0.41386(4) 0.33124(2) 0.01815(9) Uani 1 1 d . . . . .
C1 C 0.02649(13) 0.42322(16) 0.32147(5) 0.0196(3) Uani 1 1 d . . . . .
C2 C 0.02963(15) 0.53394(18) 0.29543(6) 0.0269(4) Uani 1 1 d . . . . .
H2 H 0.080804 0.599704 0.305510 0.032 Uiso 1 1 calc R U . . .
C3 C -0.04177(16) 0.5480(2) 0.25493(6) 0.0314(4) Uani 1 1 d . . . . .
H3 H -0.039620 0.623776 0.237544 0.038 Uiso 1 1 calc R U . . .
C4 C -0.11605(15) 0.4526(2) 0.23963(6) 0.0317(4) Uani 1 1 d . . . . .
H4 H -0.164390 0.462608 0.211741 0.038 Uiso 1 1 calc R U . . .
C5 C -0.11967(15) 0.3429(2) 0.26503(6) 0.0310(4) Uani 1 1 d . . . . .
H5 H -0.170251 0.277026 0.254419 0.037 Uiso 1 1 calc R U . . .
C6 C -0.04973(14) 0.32817(17) 0.30612(6) 0.0253(4) Uani 1 1 d . . . . .
H6 H -0.053899 0.253223 0.323752 0.030 Uiso 1 1 calc R U . . .
C7 C 0.01594(14) 0.50903(16) 0.40759(6) 0.0221(3) Uani 1 1 d . . . . .
C8 C 0.03257(16) 0.63870(18) 0.41757(7) 0.0303(4) Uani 1 1 d . . . . .
H8 H 0.097413 0.679592 0.412441 0.036 Uiso 1 1 calc R U . . .
C9 C -0.04576(17) 0.70838(19) 0.43506(7) 0.0366(5) Uani 1 1 d . . . . .
H9 H -0.034599 0.797145 0.441426 0.044 Uiso 1 1 calc R U . . .
C10 C -0.13949(16) 0.64958(19) 0.44322(6) 0.0310(4) Uani 1 1 d . . . . .
H10 H -0.192314 0.697554 0.455464 0.037 Uiso 1 1 calc R U . . .
C11 C -0.15648(16) 0.52084(18) 0.43358(6) 0.0286(4) Uani 1 1 d . . . . .
H11 H -0.220695 0.480083 0.439495 0.034 Uiso 1 1 calc R U . . .
C12 C -0.07996(14) 0.45090(18) 0.41526(6) 0.0253(4) Uani 1 1 d . . . . .
H12 H -0.092944 0.362963 0.407906 0.030 Uiso 1 1 calc R U . . .
C13 C 0.09935(13) 0.25356(16) 0.39752(5) 0.0211(3) Uani 1 1 d . . . . .
C14 C 0.08151(15) 0.22555(17) 0.44116(6) 0.0261(4) Uani 1 1 d . . . . .
H14 H 0.063747 0.292611 0.460054 0.031 Uiso 1 1 calc R U . . .
C15 C 0.08962(16) 0.10015(18) 0.45706(6) 0.0307(4) Uani 1 1 d . . . . .
H15 H 0.078193 0.082182 0.486900 0.037 Uiso 1 1 calc R U . . .
C16 C 0.11410(17) 0.00155(18) 0.42990(7) 0.0340(4) Uani 1 1 d . . . . .
H16 H 0.121747 -0.083587 0.441306 0.041 Uiso 1 1 calc R U . . .
C17 C 0.12747(17) 0.02693(18) 0.38605(7) 0.0327(4) Uani 1 1 d . . . . .
H17 H 0.140948 -0.041397 0.366807 0.039 Uiso 1 1 calc R U . . .
C18 C 0.12122(15) 0.15240(17) 0.37003(6) 0.0261(4) Uani 1 1 d . . . . .
H18 H 0.131966 0.169377 0.340029 0.031 Uiso 1 1 calc R U . . .
C19 C 0.37774(13) 0.24131(16) 0.32658(6) 0.0218(3) Uani 1 1 d . . . . .
C20 C 0.36486(15) 0.15615(18) 0.36066(6) 0.0275(4) Uani 1 1 d . . . . .
H20 H 0.344882 0.187376 0.387804 0.033 Uiso 1 1 calc R U . . .
C21 C 0.38093(19) 0.02521(19) 0.35549(8) 0.0379(5) Uani 1 1 d . . . . .
H21 H 0.370681 -0.032525 0.378874 0.045 Uiso 1 1 calc R U . . .
C22 C 0.41157(17) -0.02089(18) 0.31666(8) 0.0353(5) Uani 1 1 d . . . . .
H22 H 0.422843 -0.110271 0.313299 0.042 Uiso 1 1 calc R U . . .
C23 C 0.42598(15) 0.06304(19) 0.28250(7) 0.0311(4) Uani 1 1 d . . . . .
H23 H 0.447516 0.031276 0.255730 0.037 Uiso 1 1 calc R U . . .
C24 C 0.40909(15) 0.19308(18) 0.28726(6) 0.0270(4) Uani 1 1 d . . . . .
H24 H 0.418845 0.250189 0.263624 0.032 Uiso 1 1 calc R U . . .
C25 C 0.49029(14) 0.48231(16) 0.33178(6) 0.0219(3) Uani 1 1 d . . . . .
C26 C 0.58178(14) 0.40418(18) 0.33364(6) 0.0262(4) Uani 1 1 d . . . . .
H26 H 0.574383 0.313516 0.334426 0.031 Uiso 1 1 calc R U . . .
C27 C 0.68362(15) 0.4587(2) 0.33433(7) 0.0337(4) Uani 1 1 d . . . . .
H27 H 0.745378 0.404818 0.335247 0.040 Uiso 1 1 calc R U . . .
C28 C 0.69626(15) 0.5905(2) 0.33370(7) 0.0341(4) Uani 1 1 d . . . . .
H28 H 0.766027 0.626755 0.333483 0.041 Uiso 1 1 calc R U . . .
C29 C 0.60672(15) 0.66933(19) 0.33339(6) 0.0309(4) Uani 1 1 d . . . . .
H29 H 0.615241 0.759933 0.333715 0.037 Uiso 1 1 calc R U . . .
C30 C 0.50454(15) 0.61573(18) 0.33261(6) 0.0264(4) Uani 1 1 d . . . . .
H30 H 0.443480 0.670192 0.332643 0.032 Uiso 1 1 calc R U . . .
C31 C 0.28089(13) 0.44571(17) 0.27394(5) 0.0212(3) Uani 1 1 d . . . . .
C32 C 0.30529(15) 0.54894(18) 0.24792(6) 0.0275(4) Uani 1 1 d . . . . .
H32 H 0.358114 0.610298 0.260637 0.033 Uiso 1 1 calc R U . . .
C33 C 0.25273(17) 0.5626(2) 0.20343(6) 0.0347(4) Uani 1 1 d . . . . .
H33 H 0.270445 0.632855 0.185883 0.042 Uiso 1 1 calc R U . . .
C34 C 0.17501(17) 0.4749(2) 0.18453(6) 0.0350(4) Uani 1 1 d . . . . .
H34 H 0.139665 0.484485 0.154077 0.042 Uiso 1 1 calc R U . . .
C35 C 0.14894(16) 0.3730(2) 0.21029(6) 0.0323(4) Uani 1 1 d . . . . .
H35 H 0.094842 0.313028 0.197610 0.039 Uiso 1 1 calc R U . . .
C36 C 0.20165(15) 0.35829(18) 0.25454(6) 0.0271(4) Uani 1 1 d . . . . .
H36 H 0.183600 0.287783 0.271899 0.032 Uiso 1 1 calc R U . . .
C37 C 0.40147(17) 0.6195(2) 0.44968(6) 0.0343(4) Uani 1 1 d . . . . .
C38 C 0.46382(16) 0.5197(2) 0.43661(6) 0.0345(5) Uani 1 1 d . . . . .
H38 H 0.530275 0.538746 0.426597 0.041 Uiso 1 1 calc R U . . .
C39 C 0.42936(15) 0.3898(2) 0.43805(6) 0.0309(4) Uani 1 1 d . . . . .
H39 H 0.471019 0.323228 0.427749 0.037 Uiso 1 1 calc R U . . .
C40 C 0.33377(15) 0.36002(18) 0.45471(5) 0.0272(4) Uani 1 1 d . . . . .
H40 H 0.311822 0.273343 0.457054 0.033 Uiso 1 1 calc R U . . .
C41 C 0.27073(16) 0.46171(19) 0.46793(5) 0.0273(4) Uani 1 1 d . . . . .
H41 H 0.205893 0.442616 0.479210 0.033 Uiso 1 1 calc R U . . .
C42 C 0.30211(17) 0.58933(19) 0.46470(6) 0.0303(4) Uani 1 1 d . . . . .
H42 H 0.257142 0.656321 0.472536 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4350(2) 0.7568(2) 0.44750(8) 0.0552(7) Uani 1 1 d . . . . .
H43A H 0.489786 0.764480 0.427846 0.083 Uiso 1 1 calc R U . . .
H43B H 0.465780 0.786951 0.477923 0.083 Uiso 1 1 calc R U . . .
H43C H 0.371376 0.809061 0.435297 0.083 Uiso 1 1 calc R U . . .
S1A S 0.73764(5) 0.17678(5) 0.43973(2) 0.02789(14) Uani 0.9113(16) 1 d . U P A
1
S1B S 0.6838(8) 0.1569(8) 0.4496(3) 0.0541(13) Uani 0.0887(16) 1 d D U P A 2
F1A F 0.6564(2) -0.0195(3) 0.47598(9) 0.1049(9) Uani 0.9113(16) 1 d . U P A 1
F1B F 0.705(2) -0.0808(19) 0.4628(8) 0.068(3) Uani 0.0887(16) 1 d D U P A 2
F2A F 0.7756(2) -0.06656(17) 0.43476(8) 0.0875(7) Uani 0.9113(16) 1 d . U P A 1
F2B F 0.8241(17) 0.018(2) 0.4249(8) 0.078(3) Uani 0.0887(16) 1 d D U P A 2
F3A F 0.6167(2) -0.0112(2) 0.40239(12) 0.0883(10) Uani 0.9113(16) 1 d . U P A 1
F3B F 0.643(3) -0.051(3) 0.3998(12) 0.070(3) Uani 0.0887(16) 1 d D U P A 2
O1A O 0.81873(16) 0.18447(19) 0.47967(6) 0.0370(4) Uani 0.9113(16) 1 d . U P A
1
O1B O 0.7728(16) 0.175(2) 0.4870(6) 0.041(3) Uani 0.0887(16) 1 d D U P A 2
O2B O 0.6768(18) 0.2361(18) 0.4109(6) 0.058(3) Uani 0.0887(16) 1 d D U P A 2
O3A O 0.64234(17) 0.2509(2) 0.44191(7) 0.0670(6) Uani 0.9113(16) 1 d . U P A 1
O3B O 0.5779(15) 0.105(2) 0.4603(7) 0.072(3) Uani 0.0887(16) 1 d D U P A 2
O4 O 0.77611(17) 0.18945(18) 0.39773(5) 0.0514(5) Uani 0.9113(16) 1 d . U P A 1
C44A C 0.6923(3) 0.0119(3) 0.43826(11) 0.0564(7) Uani 0.9113(16) 1 d . U P A 1
C44B C 0.7214(19) -0.0025(18) 0.4295(9) 0.0584(15) Uani 0.0887(16) 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 Cl1 2.4069(4) . ?
Ru1 P1 2.3759(4) . ?
Ru1 P2 2.3730(4) . ?
Ru1 C37 2.3326(18) . ?
Ru1 C38 2.2932(19) . ?
Ru1 C39 2.2169(18) . ?
Ru1 C40 2.2191(17) . ?
Ru1 C41 2.2311(17) . ?
Ru1 C42 2.2709(17) . ?
P1 C1 1.8334(16) . ?
P1 C7 1.8349(17) . ?
P1 C13 1.8288(17) . ?
P2 C19 1.8309(17) . ?
P2 C25 1.8377(18) . ?
P2 C31 1.8356(17) . ?
C1 C2 1.398(2) . ?
C1 C6 1.395(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(2) . ?
C7 C12 1.395(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(2) . ?
C13 C18 1.395(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(2) . ?
C19 C24 1.400(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(2) . ?
C25 C30 1.401(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(2) . ?
C31 C36 1.396(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C42 1.425(3) . ?
C37 C43 1.496(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.423(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.405(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.416(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
S1A O1A 1.4324(17) . ?
S1A O3A 1.4285(19) . ?
S1A O4 1.4306(17) . ?
S1A C44A 1.807(3) . ?
S1B O1B 1.450(15) . ?
S1B O2B 1.416(15) . ?
S1B O3B 1.513(16) . ?
S1B C44B 1.854(17) . ?
F1A C44A 1.329(4) . ?
F1B C44B 1.332(19) . ?
F2A C44A 1.341(4) . ?
F2B C44B 1.329(18) . ?
F3A C44A 1.327(4) . ?
F3B C44B 1.310(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 91.682(14) . . ?
P2 Ru1 Cl1 86.740(14) . . ?
P2 Ru1 P1 97.894(14) . . ?
C37 Ru1 Cl1 85.85(5) . . ?
C37 Ru1 P1 140.14(6) . . ?
C37 Ru1 P2 121.60(6) . . ?
C38 Ru1 Cl1 106.05(6) . . ?
C38 Ru1 P1 159.28(5) . . ?
C38 Ru1 P2 93.81(5) . . ?
C38 Ru1 C37 35.08(8) . . ?
C39 Ru1 Cl1 141.87(6) . . ?
C39 Ru1 P1 126.45(6) . . ?
C39 Ru1 P2 88.11(5) . . ?
C39 Ru1 C37 65.18(8) . . ?
C39 Ru1 C38 36.74(8) . . ?
C39 Ru1 C40 36.92(7) . . ?
C39 Ru1 C41 66.14(7) . . ?
C39 Ru1 C42 77.66(7) . . ?
C40 Ru1 Cl1 159.66(5) . . ?
C40 Ru1 P1 93.98(5) . . ?
C40 Ru1 P2 111.74(5) . . ?
C40 Ru1 C37 77.31(7) . . ?
C40 Ru1 C38 65.73(7) . . ?
C40 Ru1 C41 37.12(7) . . ?
C40 Ru1 C42 66.10(7) . . ?
C41 Ru1 Cl1 124.45(5) . . ?
C41 Ru1 P1 84.81(5) . . ?
C41 Ru1 P2 148.71(5) . . ?
C41 Ru1 C37 64.70(7) . . ?
C41 Ru1 C38 76.40(7) . . ?
C41 Ru1 C42 36.07(7) . . ?
C42 Ru1 Cl1 93.57(5) . . ?
C42 Ru1 P1 104.79(5) . . ?
C42 Ru1 P2 157.29(5) . . ?
C42 Ru1 C37 36.03(7) . . ?
C42 Ru1 C38 64.26(7) . . ?
C1 P1 Ru1 124.74(5) . . ?
C1 P1 C7 97.65(8) . . ?
C7 P1 Ru1 112.69(6) . . ?
C13 P1 Ru1 110.09(5) . . ?
C13 P1 C1 105.12(8) . . ?
C13 P1 C7 104.31(8) . . ?
C19 P2 Ru1 118.73(6) . . ?
C19 P2 C25 102.86(8) . . ?
C19 P2 C31 99.58(8) . . ?
C25 P2 Ru1 107.04(6) . . ?
C31 P2 Ru1 121.95(5) . . ?
C31 P2 C25 104.43(8) . . ?
C2 C1 P1 118.34(13) . . ?
C6 C1 P1 122.13(13) . . ?
C6 C1 C2 118.94(16) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.15(17) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.60(18) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.70(17) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.46(18) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.14(17) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P1 121.16(14) . . ?
C8 C7 C12 119.10(16) . . ?
C12 C7 P1 119.29(13) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.99(18) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.48(18) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.91(17) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.14(18) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.34(17) . . ?
C11 C12 H12 119.8 . . ?
C14 C13 P1 121.65(13) . . ?
C18 C13 P1 119.57(13) . . ?
C18 C13 C14 118.44(16) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.32(17) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.56(17) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.79(17) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.07(18) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.73(17) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P2 122.18(13) . . ?
C20 C19 C24 118.56(16) . . ?
C24 C19 P2 119.26(13) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.58(18) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.24(19) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.91(18) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.11(18) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.58(17) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 P2 121.41(13) . . ?
C26 C25 C30 118.55(16) . . ?
C30 C25 P2 119.96(13) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.11(17) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.83(18) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.71(18) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.88(18) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.85(17) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 P2 122.92(14) . . ?
C32 C31 C36 118.49(16) . . ?
C36 C31 P2 118.47(13) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.35(18) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.59(19) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.56(18) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.12(19) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.88(17) . . ?
C35 C36 H36 119.6 . . ?
C38 C37 Ru1 70.92(11) . . ?
C38 C37 C42 118.83(18) . . ?
C38 C37 C43 121.8(2) . . ?
C42 C37 Ru1 69.63(10) . . ?
C42 C37 C43 119.3(2) . . ?
C43 C37 Ru1 130.50(14) . . ?
Ru1 C38 H38 130.4 . . ?
C37 C38 Ru1 74.00(11) . . ?
C37 C38 H38 119.5 . . ?
C37 C38 C39 120.97(18) . . ?
C39 C38 Ru1 68.71(10) . . ?
C39 C38 H38 119.5 . . ?
Ru1 C39 H39 125.6 . . ?
C38 C39 Ru1 74.55(11) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 Ru1 71.63(10) . . ?
C40 C39 C38 120.02(18) . . ?
C40 C39 H39 120.0 . . ?
Ru1 C40 H40 128.1 . . ?
C39 C40 Ru1 71.45(10) . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.72(18) . . ?
C41 C40 Ru1 71.90(10) . . ?
C41 C40 H40 120.6 . . ?
Ru1 C41 H41 128.4 . . ?
C40 C41 Ru1 70.98(10) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 Ru1 73.52(10) . . ?
C42 C41 C40 121.21(18) . . ?
C42 C41 H41 119.4 . . ?
Ru1 C42 H42 127.3 . . ?
C37 C42 Ru1 74.34(10) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 Ru1 70.41(10) . . ?
C41 C42 C37 120.14(18) . . ?
C41 C42 H42 119.9 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1A S1A C44A 104.28(13) . . ?
O3A S1A O1A 113.89(12) . . ?
O3A S1A O4 113.47(13) . . ?
O3A S1A C44A 104.83(17) . . ?
O4 S1A O1A 115.95(12) . . ?
O4 S1A C44A 102.54(14) . . ?
O1B S1B O3B 117.5(14) . . ?
O1B S1B C44B 99.5(12) . . ?
O2B S1B O1B 119.4(14) . . ?
O2B S1B O3B 116.8(14) . . ?
O2B S1B C44B 103.9(12) . . ?
O3B S1B C44B 91.4(11) . . ?
F1A C44A S1A 111.3(2) . . ?
F1A C44A F2A 107.2(3) . . ?
F2A C44A S1A 109.8(2) . . ?
F3A C44A S1A 111.6(2) . . ?
F3A C44A F1A 110.5(3) . . ?
F3A C44A F2A 106.2(3) . . ?
F1B C44B S1B 103.1(15) . . ?
F2B C44B S1B 101.2(15) . . ?
F2B C44B F1B 117(3) . . ?
F3B C44B S1B 111.3(19) . . ?
F3B C44B F1B 95(2) . . ?
F3B C44B F2B 128(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C1 C2 -43.46(16) . . . . ?
Ru1 P1 C1 C6 145.49(12) . . . . ?
Ru1 P1 C7 C8 32.86(17) . . . . ?
Ru1 P1 C7 C12 -154.87(12) . . . . ?
Ru1 P1 C13 C14 87.97(14) . . . . ?
Ru1 P1 C13 C18 -85.29(14) . . . . ?
Ru1 P2 C19 C20 -2.97(17) . . . . ?
Ru1 P2 C19 C24 176.64(12) . . . . ?
Ru1 P2 C25 C26 119.19(14) . . . . ?
Ru1 P2 C25 C30 -57.60(15) . . . . ?
Ru1 P2 C31 C32 93.51(15) . . . . ?
Ru1 P2 C31 C36 -90.53(14) . . . . ?
Ru1 C37 C38 C39 -52.22(16) . . . . ?
Ru1 C37 C42 C41 55.57(15) . . . . ?
Ru1 C38 C39 C40 -57.49(15) . . . . ?
Ru1 C39 C40 C41 -56.12(14) . . . . ?
Ru1 C40 C41 C42 -55.97(15) . . . . ?
Ru1 C41 C42 C37 -57.46(15) . . . . ?
P1 C1 C2 C3 -171.67(15) . . . . ?
P1 C1 C6 C5 172.33(14) . . . . ?
P1 C7 C8 C9 172.46(16) . . . . ?
P1 C7 C12 C11 -173.92(14) . . . . ?
P1 C13 C14 C15 -170.94(14) . . . . ?
P1 C13 C18 C17 172.09(15) . . . . ?
P2 C19 C20 C21 178.48(16) . . . . ?
P2 C19 C24 C23 -179.14(14) . . . . ?
P2 C25 C26 C27 -179.53(14) . . . . ?
P2 C25 C30 C29 179.48(14) . . . . ?
P2 C31 C32 C33 174.94(14) . . . . ?
P2 C31 C36 C35 -175.62(14) . . . . ?
C1 P1 C7 C8 -99.94(16) . . . . ?
C1 P1 C7 C12 72.34(15) . . . . ?
C1 P1 C13 C14 -135.37(14) . . . . ?
C1 P1 C13 C18 51.38(15) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 P1 C1 C2 81.06(15) . . . . ?
C7 P1 C1 C6 -89.98(15) . . . . ?
C7 P1 C13 C14 -33.17(16) . . . . ?
C7 P1 C13 C18 153.57(14) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C7 1.7(3) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C13 P1 C1 C2 -171.80(14) . . . . ?
C13 P1 C1 C6 17.15(16) . . . . ?
C13 P1 C7 C8 152.25(15) . . . . ?
C13 P1 C7 C12 -35.48(16) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
C14 C15 C16 C17 -2.0(3) . . . . ?
C15 C16 C17 C18 3.0(3) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C18 C13 C14 C15 2.4(3) . . . . ?
C19 P2 C25 C26 -6.66(16) . . . . ?
C19 P2 C25 C30 176.55(14) . . . . ?
C19 P2 C31 C32 -133.68(15) . . . . ?
C19 P2 C31 C36 42.29(15) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C19 0.2(3) . . . . ?
C24 C19 C20 C21 -1.1(3) . . . . ?
C25 P2 C19 C20 114.93(15) . . . . ?
C25 P2 C19 C24 -65.47(15) . . . . ?
C25 P2 C31 C32 -27.62(17) . . . . ?
C25 P2 C31 C36 148.34(14) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C25 C30 C29 2.6(3) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 C25 -0.5(3) . . . . ?
C30 C25 C26 C27 -2.7(3) . . . . ?
C31 P2 C19 C20 -137.75(15) . . . . ?
C31 P2 C19 C24 41.85(15) . . . . ?
C31 P2 C25 C26 -110.25(15) . . . . ?
C31 P2 C25 C30 72.97(16) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C32 C31 C36 C35 0.5(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C34 C35 C36 C31 0.4(3) . . . . ?
C36 C31 C32 C33 -1.0(3) . . . . ?
C37 C38 C39 Ru1 54.63(16) . . . . ?
C37 C38 C39 C40 -2.9(3) . . . . ?
C38 C37 C42 Ru1 -52.95(15) . . . . ?
C38 C37 C42 C41 2.6(3) . . . . ?
C38 C39 C40 Ru1 58.92(15) . . . . ?
C38 C39 C40 C41 2.8(2) . . . . ?
C39 C40 C41 Ru1 55.90(14) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C41 C42 Ru1 54.79(15) . . . . ?
C40 C41 C42 C37 -2.7(3) . . . . ?
C42 C37 C38 Ru1 52.35(15) . . . . ?
C42 C37 C38 C39 0.1(3) . . . . ?
C43 C37 C38 Ru1 -126.45(18) . . . . ?
C43 C37 C38 C39 -178.68(18) . . . . ?
C43 C37 C42 Ru1 125.88(17) . . . . ?
C43 C37 C42 C41 -178.55(17) . . . . ?
O1A S1A C44A F1A 56.6(3) . . . . ?
O1A S1A C44A F2A -61.9(3) . . . . ?
O1A S1A C44A F3A -179.4(3) . . . . ?
O1B S1B C44B F1B 68.9(19) . . . . ?
O1B S1B C44B F2B -52(2) . . . . ?
O1B S1B C44B F3B 170(3) . . . . ?
O2B S1B C44B F1B -167.4(18) . . . . ?
O2B S1B C44B F2B 72(2) . . . . ?
O2B S1B C44B F3B -67(3) . . . . ?
O3A S1A C44A F1A -63.3(3) . . . . ?
O3A S1A C44A F2A 178.1(2) . . . . ?
O3A S1A C44A F3A 60.6(3) . . . . ?
O3B S1B C44B F1B -49.3(19) . . . . ?
O3B S1B C44B F2B -170.3(19) . . . . ?
O3B S1B C44B F3B 51(3) . . . . ?
O4 S1A C44A F1A 177.9(2) . . . . ?
O4 S1A C44A F2A 59.4(2) . . . . ?
O4 S1A C44A F3A -58.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.309
_oxdiff_exptl_absorpt_empirical_full_min 0.784
####################################################################### 
# 
# 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_jr-iii-185
_database_code_depnum_ccdc_archive 'CCDC 2210246'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cl P2 Ru, Cl, 0.5(C H2 Cl2), 2(H2 O)'
_chemical_formula_sum            'C43.50 H43 Cl3 O2 P2 Ru'
_chemical_formula_weight         867.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43.5 H42 O2 P2 Cl3 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   10.8812(5)
_cell_length_b                   11.0631(5)
_cell_length_c                   16.8995(8)
_cell_angle_alpha                74.198(4)
_cell_angle_beta                 78.406(4)
_cell_angle_gamma                82.343(4)
_cell_volume                     1910.88(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      74.1240
_cell_measurement_theta_min      12.7400
_shelx_estimated_absorpt_T_max   0.625
_shelx_estimated_absorpt_T_min   0.460
_exptl_absorpt_coefficient_mu    6.335
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             890
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -1 0.0721
-1 2 1 0.0566
-2 -1 1 0.0682
1 0 -1 0.0572
0 -2 1 0.0700
-1 0 1 0.0546
-1 0 2 0.0538
1 -2 1 0.0588
1 1 2 0.0418
1 6 9 0.0360
7 0 5 0.0414
-5 -3 -8 0.0644
-3 -5 -9 0.0690
6 2 -3 0.0501
3 6 -1 0.0554
1 3 -8 0.0490
3 1 -8 0.0438
0 0 -1 0.0310
-2 2 9 0.0426
0 1 2 0.0266
4 2 10 0.0320
-2 -1 -1 0.0679
-1 -1 -1 0.0699
-1 -2 -11 0.0352
-7 0 -1 0.0680

_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.082
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9976 -2.0029 -1.0000 0.0872 -0.0303 -0.3224
-0.9976 2.0029 1.0000 -0.0872 0.0303 0.3224
-1.9974 -0.9974 1.0045 0.3104 -0.0777 0.1470
0.9975 -0.0018 -1.0021 -0.1316 -0.0026 -0.1330
0.0025 -2.0007 1.0027 0.2810 0.0415 -0.1650
-0.9975 0.0018 1.0021 0.1316 0.0026 0.1330
-0.9951 0.0022 2.0027 0.1939 0.0718 0.1574
1.0024 -2.0021 1.0013 0.2116 0.1080 -0.2736
1.0047 1.0000 1.9988 -0.0543 0.2186 0.0348
0.6149 5.7277 8.6150 -0.1309 0.7145 0.6872
6.6601 -0.2248 4.6937 -0.1451 0.7642 -0.6285
-5.4523 -2.9548 -8.3099 0.1829 -0.9772 0.1076
-2.5299 -5.1857 -9.2852 0.1629 -0.8808 -0.4446
5.9122 1.7666 -3.2964 -0.8093 0.1912 -0.5553
2.5922 6.4570 -0.5980 -0.9229 0.2213 0.3152
1.3847 3.2475 -7.5620 -0.9229 -0.3839 -0.0288
2.9844 1.0944 -8.1738 -0.8369 -0.3494 -0.4212
-0.0024 -0.0004 -1.0006 -0.0622 -0.0691 -0.0244
-2.3206 2.3189 9.3158 0.4892 0.5199 0.7003
0.0048 1.0014 2.0002 0.0151 0.1521 0.1434
4.0767 1.9651 10.0472 0.1292 0.9916 -0.0093
-2.0023 -0.9983 -0.9967 0.1859 -0.2160 0.0983
-1.0023 -0.9996 -0.9982 0.1165 -0.1495 -0.0104
-1.4469 -1.5456 -10.9502 -0.4140 -0.8728 -0.2586
-6.9341 0.1656 -0.5982 0.4261 -0.5009 0.7533

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12093
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.557
_diffrn_reflns_theta_min         2.759
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  79.00   0.50    1.00    --   59.43-107.00 179.00  126
  2  ω    -82.00 -19.00   0.50    1.00    --  -62.40 107.00 -82.00  126
  3  ω     29.00  92.00   0.50    1.00    --   72.19-107.00 179.00  126
  4  ω     30.00  93.00   0.50    1.00    --   73.62-107.00 179.00  126
  5  ω    -95.00 -33.00   0.50    1.00    --  -76.15 107.00 -82.00  124
  6  ω    -96.00 -33.00   0.50    1.00    --  -76.28 107.00 -82.00  126
  7  ω     38.00 101.00   0.50    1.00    --   81.64-107.00 179.00  126
  8  ω     44.00  79.00   0.50    1.00    --   40.00  72.00  -4.30   70
  9  ω     47.00  83.00   0.50    1.00    --   44.00  74.00 137.05   72
 10  ω     50.00  85.00   0.50    1.00    --   44.00  67.00-101.00   70
 11  ω     51.00  87.00   0.50    1.00    --   48.00  73.00  10.28   72
 12  ω     56.00  91.00   0.50    1.00    --   52.00  72.00 -73.89   70
 13  ω     62.00  97.00   0.50    1.00    --   56.00  67.00-176.82   70
 14  ω     61.00  96.00   0.50    1.00    --   56.00  70.00-151.25   70
 15  ω     65.00 101.00   0.50    1.00    --   60.00  69.00  50.25   72
 16  ω   -102.00 -73.00   0.50    1.00    --  -62.40   0.00 -30.00   58
 17  ω   -110.00 -73.00   0.50    1.00    --  -64.00 -50.00 -85.52   74
 18  ω   -113.00 -76.00   0.50    1.00    --  -68.00 -54.00  96.82   74
 19  ω   -119.00 -80.00   0.50    1.00    --  -72.00 -47.00 -22.12   78
 20  ω   -119.00 -81.00   0.50    1.00    --  -72.00 -45.00-115.09   76
 21  ω     34.00  84.00   0.50    1.00    --   73.62 -95.00 120.00  100
 22  ω     75.00 123.00   0.50    1.00    --   73.62  30.00  90.00   96
 23  ω     75.00 123.00   0.50    1.00    --   73.62  30.00 120.00   96
 24  ω     75.00 123.00   0.50    1.00    --   73.62  30.00  60.00   96
 25  ω   -122.00 -85.00   0.50    1.00    --  -76.00 -51.00 171.70   74
 26  ω   -122.00 -73.00   0.50    1.00    --  -76.15-125.00-120.00   98
 27  ω   -116.00 -37.00   0.50    1.00    --  -76.28   0.00 -90.00  158
 28  ω   -107.00 -31.00   0.50    1.00    --  -76.28 125.00   0.00  152
 29  ω   -116.00 -37.00   0.50    1.00    --  -76.28   0.00  30.00  158
 30  ω   -112.00 -35.00   0.50    1.00    --  -80.66 126.00  49.84  154
 31  ω   -128.00 -89.00   0.50    1.00    --  -80.66 -45.00 111.31   78
 32  ω   -110.00 -35.00   0.50    1.00    --  -80.66 123.00-179.46  150
 33  ω   -110.00 -35.00   0.50    1.00    --  -80.66 123.00  -3.74  150
 34  ω   -125.00 -88.00   0.50    1.00    --  -80.66 -57.00-151.89   74
 35  ω     83.00 131.00   0.50    1.00    --   81.64  30.00 -30.00   96
 36  ω     42.00  92.00   0.50    1.00    --   81.64 -95.00  90.00  100
 37  ω     42.00  92.00   0.50    1.00    --   81.64 -95.00-120.00  100
 38  ω     80.00 127.00   0.50    1.00    --   81.64 125.00   0.00   94
 39  ω     42.00  92.00   0.50    1.00    --   81.64 -95.00   0.00  100
 40  ω     36.00 111.00   0.50    1.00    --   81.64-125.00  30.00  150
 41  ω     36.00 111.00   0.50    1.00    --   81.64-125.00 -60.00  150
 42  ω     15.00  41.00   0.50    1.00    --   24.00  92.00 120.58   52
 43  ω     15.00  41.00   0.50    1.00    --   24.00  92.00-152.86   52
 44  ω   -102.00 -73.00   0.50    1.00    --  -62.40   0.00  90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0694487000
_diffrn_orient_matrix_UB_12      -0.1092649000
_diffrn_orient_matrix_UB_13      0.0624071000
_diffrn_orient_matrix_UB_21      0.0666243000
_diffrn_orient_matrix_UB_22      0.0139092000
_diffrn_orient_matrix_UB_23      0.0689379000
_diffrn_orient_matrix_UB_31      -0.1085018000
_diffrn_orient_matrix_UB_32      0.0946481000
_diffrn_orient_matrix_UB_33      0.0245893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10369
_reflns_number_total             12093
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         12093
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0725
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1459P)²+3.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2149
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.305(4)
 0.375(3) 0.320(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, All O(H,H) groups
3. Restrained distances
 Cl4-C1A
 1.78 with sigma of 0.02
 Cl5-C1A
 1.77 with sigma of 0.02
 Cl4-C1A = Cl5-C1A
 1.771 with sigma of 0.01
 Cl4-Cl5
 2.916 with sigma of 0.03
 O1-H1A = O1-H1B
 0.87 with sigma of 0.02
 H2A-H2B = H1A-H1B
 1.38 with sigma of 0.02
 Cl4-Cl5
 2.92 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl5 \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 Cl4, Cl5, C1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Cl4(0.5) Cl5(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5)
7.a Free rotating group:
 O2(H2A,H2B)
7.b Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
7.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.56319(4) 0.46055(4) 0.79946(3) 0.02326(18) Uani 1 1 d . . . . .
Cl1 Cl 0.41744(13) 0.45091(14) 0.71309(10) 0.0285(3) Uani 1 1 d . . . . .
P1 P 0.64448(14) 0.63749(14) 0.69802(10) 0.0251(3) Uani 1 1 d . . . . .
P2 P 0.68722(13) 0.30029(14) 0.74306(10) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.3994(6) 0.4081(6) 0.9114(4) 0.0336(15) Uani 1 1 d . . . . .
C2 C 0.4156(6) 0.5408(6) 0.8921(4) 0.0306(14) Uani 1 1 d . . . . .
H2 H 0.345980 0.600694 0.881278 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5322(7) 0.5824(6) 0.8893(4) 0.0336(15) Uani 1 1 d . . . . .
H3 H 0.540787 0.670108 0.877888 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6393(6) 0.4937(6) 0.9036(4) 0.0318(14) Uani 1 1 d . . . . .
H4 H 0.719197 0.521500 0.901306 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6230(6) 0.3661(7) 0.9208(4) 0.0346(15) Uani 1 1 d . . . . .
H5 H 0.693317 0.306390 0.929686 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5048(6) 0.3228(6) 0.9255(4) 0.0294(14) Uani 1 1 d . . . . .
H6 H 0.496696 0.234840 0.938314 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2742(6) 0.3637(8) 0.9133(5) 0.0435(18) Uani 1 1 d . . . . .
H7A H 0.237557 0.415474 0.865346 0.065 Uiso 1 1 calc R U . . .
H7B H 0.217745 0.371241 0.965110 0.065 Uiso 1 1 calc R U . . .
H7C H 0.285497 0.275383 0.910778 0.065 Uiso 1 1 calc R U . . .
C8 C 0.7015(5) 0.6446(6) 0.5871(4) 0.0254(13) Uani 1 1 d . . . . .
C9 C 0.6244(6) 0.6062(6) 0.5442(4) 0.0311(14) Uani 1 1 d . . . . .
H9 H 0.550184 0.566918 0.573705 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6551(6) 0.6248(6) 0.4584(4) 0.0349(15) Uani 1 1 d . . . . .
H10 H 0.601986 0.597578 0.429499 0.042 Uiso 1 1 calc R U . . .
C11 C 0.7613(6) 0.6822(6) 0.4146(4) 0.0335(15) Uani 1 1 d . . . . .
H11 H 0.781282 0.694757 0.355698 0.040 Uiso 1 1 calc R U . . .
C12 C 0.8390(6) 0.7216(6) 0.4561(4) 0.0353(16) Uani 1 1 d . . . . .
H12 H 0.912513 0.761527 0.425848 0.042 Uiso 1 1 calc R U . . .
C13 C 0.8095(6) 0.7025(6) 0.5426(4) 0.0310(14) Uani 1 1 d . . . . .
H13 H 0.863287 0.729206 0.571210 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5273(6) 0.7743(6) 0.6823(4) 0.0290(14) Uani 1 1 d . . . . .
C15 C 0.5645(6) 0.8907(6) 0.6314(4) 0.0336(15) Uani 1 1 d . . . . .
H15 H 0.651487 0.902314 0.612318 0.040 Uiso 1 1 calc R U . . .
C16 C 0.4743(7) 0.9901(6) 0.6084(5) 0.0390(16) Uani 1 1 d . . . . .
H16 H 0.499792 1.068245 0.572503 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3477(7) 0.9744(7) 0.6381(5) 0.0397(17) Uani 1 1 d . . . . .
H17 H 0.286733 1.042749 0.623791 0.048 Uiso 1 1 calc R U . . .
C18 C 0.3097(7) 0.8605(7) 0.6881(5) 0.0386(17) Uani 1 1 d . . . . .
H18 H 0.222549 0.849927 0.707209 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3991(6) 0.7605(6) 0.7108(4) 0.0321(14) Uani 1 1 d . . . . .
H19 H 0.372460 0.682337 0.746002 0.038 Uiso 1 1 calc R U . . .
C20 C 0.7743(6) 0.6866(5) 0.7323(4) 0.0271(13) Uani 1 1 d . . . . .
C21 C 0.7594(6) 0.7818(6) 0.7739(4) 0.0335(15) Uani 1 1 d . . . . .
H21 H 0.682153 0.832941 0.777908 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8565(7) 0.8026(7) 0.8096(5) 0.0377(16) Uani 1 1 d . . . . .
H22 H 0.844744 0.866500 0.838907 0.045 Uiso 1 1 calc R U . . .
C23 C 0.9712(6) 0.7298(7) 0.8027(5) 0.0388(16) Uani 1 1 d . . . . .
H23 H 1.037394 0.743732 0.827389 0.047 Uiso 1 1 calc R U . . .
C24 C 0.9881(6) 0.6381(6) 0.7599(5) 0.0347(15) Uani 1 1 d . . . . .
H24 H 1.066913 0.589912 0.753972 0.042 Uiso 1 1 calc R U . . .
C25 C 0.8906(6) 0.6148(6) 0.7250(4) 0.0306(14) Uani 1 1 d . . . . .
H25 H 0.902968 0.550213 0.696195 0.037 Uiso 1 1 calc R U . . .
C26 C 0.7193(6) 0.3109(6) 0.6307(4) 0.0266(13) Uani 1 1 d . . . . .
C27 C 0.6434(6) 0.2639(7) 0.5906(5) 0.0359(15) Uani 1 1 d . . . . .
H27 H 0.569578 0.225108 0.621534 0.043 Uiso 1 1 calc R U . . .
C28 C 0.6756(7) 0.2737(7) 0.5056(5) 0.0409(17) Uani 1 1 d . . . . .
H28 H 0.623991 0.240064 0.479083 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7809(6) 0.3312(7) 0.4587(4) 0.0377(16) Uani 1 1 d . . . . .
H29 H 0.800449 0.339840 0.400167 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8576(6) 0.3761(6) 0.4985(4) 0.0346(15) Uani 1 1 d . . . . .
H30 H 0.932102 0.413461 0.467418 0.041 Uiso 1 1 calc R U . . .
C31 C 0.8264(6) 0.3670(6) 0.5830(4) 0.0305(14) Uani 1 1 d . . . . .
H31 H 0.879160 0.399660 0.609233 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6088(5) 0.1558(6) 0.7965(4) 0.0266(13) Uani 1 1 d . . . . .
C33 C 0.6597(6) 0.0691(6) 0.8613(4) 0.0295(14) Uani 1 1 d . . . . .
H33 H 0.738565 0.081130 0.872700 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5961(6) -0.0343(6) 0.9091(4) 0.0310(14) Uani 1 1 d . . . . .
H34 H 0.631056 -0.091615 0.953581 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4813(6) -0.0550(6) 0.8925(5) 0.0350(15) Uani 1 1 d . . . . .
H35 H 0.438193 -0.126191 0.925134 0.042 Uiso 1 1 calc R U . . .
C36 C 0.4310(6) 0.0295(6) 0.8276(4) 0.0307(14) Uani 1 1 d . . . . .
H36 H 0.353758 0.015026 0.815049 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4922(6) 0.1348(6) 0.7811(4) 0.0285(14) Uani 1 1 d . . . . .
H37 H 0.455057 0.193439 0.738144 0.034 Uiso 1 1 calc R U . . .
C38 C 0.8464(6) 0.2525(6) 0.7663(4) 0.0287(13) Uani 1 1 d . . . . .
C39 C 0.9016(6) 0.3092(6) 0.8119(4) 0.0330(15) Uani 1 1 d . . . . .
H39 H 0.859380 0.381735 0.828192 0.040 Uiso 1 1 calc R U . . .
C40 C 1.0179(7) 0.2622(7) 0.8344(5) 0.0438(18) Uani 1 1 d . . . . .
H40 H 1.054298 0.302000 0.866270 0.053 Uiso 1 1 calc R U . . .
C41 C 1.0816(7) 0.1556(8) 0.8100(5) 0.049(2) Uani 1 1 d . . . . .
H41 H 1.160555 0.121714 0.825871 0.059 Uiso 1 1 calc R U . . .
C42 C 1.0273(6) 0.1012(7) 0.7627(5) 0.0396(17) Uani 1 1 d . . . . .
H42 H 1.070505 0.029927 0.745254 0.048 Uiso 1 1 calc R U . . .
C43 C 0.9124(6) 0.1474(6) 0.7401(4) 0.0336(15) Uani 1 1 d . . . . .
H43 H 0.877396 0.108617 0.706993 0.040 Uiso 1 1 calc R U . . .
Cl2 Cl 0.82821(18) 0.17968(19) 1.06439(14) 0.0524(5) Uani 1 1 d . . . . .
Cl4 Cl 1.0205(16) 0.0514(17) 0.4115(9) 0.083(4) Uani 0.5 1 d D U P A -1
Cl5 Cl 1.0060(14) -0.0610(14) 0.5892(9) 0.058(3) Uani 0.5 1 d D U P A -1
C1A C 0.9231(14) 0.0286(17) 0.5103(10) 0.068(6) Uani 0.5 1 d D U P A -1
H1AA H 0.891825 0.111434 0.521698 0.081 Uiso 0.5 1 calc R U P A -1
H1AB H 0.849508 -0.015377 0.510515 0.081 Uiso 0.5 1 calc R U P A -1
O1 O 0.8671(6) -0.0710(6) 0.9824(4) 0.0590(16) Uani 1 1 d D . . . .
H1A H 0.862(8) -0.008(7) 1.006(6) 0.07(3) Uiso 1 1 d D . . . .
H1B H 0.950(3) -0.091(9) 0.974(7) 0.09(4) Uiso 1 1 d D . . . .
O2 O 0.9059(6) 0.4478(7) 0.9705(5) 0.0690(18) Uani 1 1 d G . . . .
H2A H 0.895750 0.376607 1.007931 0.104 Uiso 1 1 d DG U . . .
H2B H 0.985788 0.457388 0.963651 0.104 Uiso 1 1 d DG U . . .


_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 Cl1 2.3912(15) . ?
Ru1 P1 2.3616(17) . ?
Ru1 P2 2.3746(14) . ?
Ru1 C1 2.327(6) . ?
Ru1 C2 2.278(5) . ?
Ru1 C3 2.242(6) . ?
Ru1 C4 2.222(7) . ?
Ru1 C5 2.215(7) . ?
Ru1 C6 2.282(7) . ?
P1 C8 1.835(6) . ?
P1 C14 1.841(6) . ?
P1 C20 1.825(7) . ?
P2 C26 1.835(7) . ?
P2 C32 1.835(6) . ?
P2 C38 1.830(6) . ?
C1 C2 1.442(9) . ?
C1 C6 1.401(9) . ?
C1 C7 1.499(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.435(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(10) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.386(9) . ?
C8 C13 1.393(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.372(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.400(9) . ?
C14 C19 1.395(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(9) . ?
C20 C25 1.403(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(9) . ?
C26 C31 1.391(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.399(9) . ?
C32 C37 1.406(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(9) . ?
C38 C43 1.412(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(9) . ?
C43 H43 0.9500 . ?
Cl4 C1A 1.763(11) . ?
Cl5 C1A 1.760(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
O1 H1A 0.89(3) . ?
O1 H1B 0.89(3) . ?
O2 H2A 0.8700 . ?
O2 H2B 0.8700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 89.76(6) . . ?
P1 Ru1 P2 98.35(5) . . ?
P2 Ru1 Cl1 85.60(5) . . ?
C1 Ru1 Cl1 86.15(18) . . ?
C1 Ru1 P1 140.81(17) . . ?
C1 Ru1 P2 120.10(17) . . ?
C2 Ru1 Cl1 94.48(18) . . ?
C2 Ru1 P1 105.41(18) . . ?
C2 Ru1 P2 156.24(18) . . ?
C2 Ru1 C1 36.5(2) . . ?
C2 Ru1 C6 64.6(2) . . ?
C3 Ru1 Cl1 124.95(19) . . ?
C3 Ru1 P1 85.95(19) . . ?
C3 Ru1 P2 149.30(19) . . ?
C3 Ru1 C1 65.3(2) . . ?
C3 Ru1 C2 35.9(2) . . ?
C3 Ru1 C6 76.9(2) . . ?
C4 Ru1 Cl1 160.62(16) . . ?
C4 Ru1 P1 95.60(19) . . ?
C4 Ru1 P2 111.88(16) . . ?
C4 Ru1 C1 77.9(2) . . ?
C4 Ru1 C2 66.1(2) . . ?
C4 Ru1 C3 37.5(2) . . ?
C4 Ru1 C6 65.8(2) . . ?
C5 Ru1 Cl1 142.3(2) . . ?
C5 Ru1 P1 127.9(2) . . ?
C5 Ru1 P2 88.41(17) . . ?
C5 Ru1 C1 65.1(2) . . ?
C5 Ru1 C2 77.0(2) . . ?
C5 Ru1 C3 65.9(2) . . ?
C5 Ru1 C4 36.5(3) . . ?
C5 Ru1 C6 36.5(2) . . ?
C6 Ru1 Cl1 106.57(17) . . ?
C6 Ru1 P1 161.04(17) . . ?
C6 Ru1 P2 92.57(16) . . ?
C6 Ru1 C1 35.4(2) . . ?
C8 P1 Ru1 125.3(2) . . ?
C8 P1 C14 96.7(3) . . ?
C14 P1 Ru1 112.7(2) . . ?
C20 P1 Ru1 109.3(2) . . ?
C20 P1 C8 104.3(3) . . ?
C20 P1 C14 106.7(3) . . ?
C26 P2 Ru1 122.12(19) . . ?
C26 P2 C32 108.1(3) . . ?
C32 P2 Ru1 104.91(18) . . ?
C38 P2 Ru1 119.2(2) . . ?
C38 P2 C26 99.4(3) . . ?
C38 P2 C32 101.0(3) . . ?
C2 C1 Ru1 69.9(3) . . ?
C2 C1 C7 120.7(6) . . ?
C6 C1 Ru1 70.6(4) . . ?
C6 C1 C2 117.9(6) . . ?
C6 C1 C7 121.4(6) . . ?
C7 C1 Ru1 129.3(5) . . ?
Ru1 C2 H2 128.4 . . ?
C1 C2 Ru1 73.6(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 Ru1 70.6(3) . . ?
C3 C2 C1 120.8(6) . . ?
C3 C2 H2 119.6 . . ?
Ru1 C3 H3 128.6 . . ?
C2 C3 Ru1 73.4(4) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(6) . . ?
C4 C3 Ru1 70.5(4) . . ?
C4 C3 H3 119.7 . . ?
Ru1 C4 H4 127.5 . . ?
C3 C4 Ru1 72.0(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 Ru1 71.5(4) . . ?
C5 C4 C3 118.1(6) . . ?
C5 C4 H4 120.9 . . ?
Ru1 C5 H5 126.6 . . ?
C4 C5 Ru1 72.0(4) . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(6) . . ?
C6 C5 Ru1 74.3(4) . . ?
C6 C5 H5 119.1 . . ?
Ru1 C6 H6 129.6 . . ?
C1 C6 Ru1 74.1(4) . . ?
C1 C6 C5 120.8(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 Ru1 69.2(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 117.9(5) . . ?
C9 C8 C13 118.9(6) . . ?
C13 C8 P1 122.6(5) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.4(6) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P1 119.7(5) . . ?
C19 C14 P1 121.0(5) . . ?
C19 C14 C15 118.7(6) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(7) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(6) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(7) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.6(7) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 P1 123.0(5) . . ?
C21 C20 C25 118.7(6) . . ?
C25 C20 P1 117.8(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.7(6) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(6) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P2 123.6(5) . . ?
C31 C26 P2 118.3(5) . . ?
C31 C26 C27 118.1(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.3 . . ?
C29 C28 C27 121.5(7) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(7) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(7) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.5(6) . . ?
C30 C31 H31 119.3 . . ?
C33 C32 P2 118.9(5) . . ?
C33 C32 C37 118.2(6) . . ?
C37 C32 P2 122.5(5) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(6) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(6) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.8(6) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 P2 123.3(5) . . ?
C39 C38 C43 118.7(6) . . ?
C43 C38 P2 117.9(5) . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C40 121.2(6) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.9(7) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 H41 120.7 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.7(6) . . ?
C43 C42 H42 119.1 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.9(7) . . ?
C42 C43 H43 120.1 . . ?
Cl4 C1A H1AA 109.5 . . ?
Cl4 C1A H1AB 109.5 . . ?
Cl5 C1A Cl4 110.9(7) . . ?
Cl5 C1A H1AA 109.5 . . ?
Cl5 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 108.0 . . ?
H1A O1 H1B 102(4) . . ?
H2A O2 H2B 104.5 . . ?

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
_geom_hbond_publ_flag
C9 H9 Cl1 0.95 2.60 3.456(7) 150.0 . yes
C13 H13 Cl4 0.95 2.99 3.81(2) 145.5 2_766 yes
C19 H19 Cl1 0.95 2.73 3.394(7) 127.9 . yes
C33 H33 O1 0.95 2.64 3.299(9) 127.3 . yes
C37 H37 Cl1 0.95 2.75 3.412(6) 127.5 . yes
C43 H43 Cl4 0.95 2.98 3.72(2) 135.4 2_756 yes
O1 H1A Cl2 0.89(3) 2.48(3) 3.367(7) 174(8) . yes
O1 H1B Cl2 0.89(3) 2.51(3) 3.385(7) 168(7) 2_757 yes

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 C8 C9 50.2(5) . . . . ?
Ru1 P1 C8 C13 -138.9(4) . . . . ?
Ru1 P1 C14 C15 172.7(5) . . . . ?
Ru1 P1 C14 C19 -16.1(6) . . . . ?
Ru1 P1 C20 C21 -95.8(6) . . . . ?
Ru1 P1 C20 C25 76.4(5) . . . . ?
Ru1 P2 C26 C27 -90.4(5) . . . . ?
Ru1 P2 C26 C31 90.7(5) . . . . ?
Ru1 P2 C32 C33 -102.3(5) . . . . ?
Ru1 P2 C32 C37 70.8(5) . . . . ?
Ru1 P2 C38 C39 -3.3(7) . . . . ?
Ru1 P2 C38 C43 172.8(4) . . . . ?
Ru1 C1 C2 C3 -54.7(5) . . . . ?
Ru1 C1 C6 C5 53.1(5) . . . . ?
Ru1 C2 C3 C4 -54.6(5) . . . . ?
Ru1 C3 C4 C5 -56.5(5) . . . . ?
Ru1 C4 C5 C6 -57.5(6) . . . . ?
Ru1 C5 C6 C1 -55.4(6) . . . . ?
P1 C8 C9 C10 171.6(5) . . . . ?
P1 C8 C13 C12 -170.7(4) . . . . ?
P1 C14 C15 C16 170.1(5) . . . . ?
P1 C14 C19 C18 -170.5(5) . . . . ?
P1 C20 C21 C22 170.2(5) . . . . ?
P1 C20 C25 C24 -171.7(5) . . . . ?
P2 C26 C27 C28 -178.8(5) . . . . ?
P2 C26 C31 C30 178.8(5) . . . . ?
P2 C32 C33 C34 173.1(5) . . . . ?
P2 C32 C37 C36 -174.5(5) . . . . ?
P2 C38 C39 C40 174.0(6) . . . . ?
P2 C38 C43 C42 -174.1(5) . . . . ?
C1 C2 C3 Ru1 56.1(5) . . . . ?
C1 C2 C3 C4 1.5(9) . . . . ?
C2 C1 C6 Ru1 -53.2(5) . . . . ?
C2 C1 C6 C5 -0.1(9) . . . . ?
C2 C3 C4 Ru1 56.0(5) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C3 C4 C5 Ru1 56.7(5) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C4 C5 C6 Ru1 56.4(6) . . . . ?
C4 C5 C6 C1 1.1(10) . . . . ?
C6 C1 C2 Ru1 53.5(5) . . . . ?
C6 C1 C2 C3 -1.2(9) . . . . ?
C7 C1 C2 Ru1 -124.6(6) . . . . ?
C7 C1 C2 C3 -179.3(6) . . . . ?
C7 C1 C6 Ru1 124.9(6) . . . . ?
C7 C1 C6 C5 178.0(6) . . . . ?
C8 P1 C14 C15 -54.5(6) . . . . ?
C8 P1 C14 C19 116.7(6) . . . . ?
C8 P1 C20 C21 128.0(6) . . . . ?
C8 P1 C20 C25 -59.8(6) . . . . ?
C8 C9 C10 C11 -0.5(10) . . . . ?
C9 C8 C13 C12 0.1(9) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C11 C12 C13 C8 -0.3(9) . . . . ?
C13 C8 C9 C10 0.3(9) . . . . ?
C14 P1 C8 C9 -73.8(5) . . . . ?
C14 P1 C8 C13 97.1(5) . . . . ?
C14 P1 C20 C21 26.3(7) . . . . ?
C14 P1 C20 C25 -161.5(5) . . . . ?
C14 C15 C16 C17 1.8(11) . . . . ?
C15 C14 C19 C18 0.8(10) . . . . ?
C15 C16 C17 C18 -1.9(11) . . . . ?
C16 C17 C18 C19 1.4(11) . . . . ?
C17 C18 C19 C14 -0.8(11) . . . . ?
C19 C14 C15 C16 -1.3(10) . . . . ?
C20 P1 C8 C9 177.0(5) . . . . ?
C20 P1 C8 C13 -12.1(6) . . . . ?
C20 P1 C14 C15 52.7(6) . . . . ?
C20 P1 C14 C19 -136.1(6) . . . . ?
C20 C21 C22 C23 1.3(11) . . . . ?
C21 C20 C25 C24 0.8(10) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C23 C24 C25 -1.5(11) . . . . ?
C23 C24 C25 C20 0.9(11) . . . . ?
C25 C20 C21 C22 -1.9(10) . . . . ?
C26 P2 C32 C33 125.9(5) . . . . ?
C26 P2 C32 C37 -60.9(5) . . . . ?
C26 P2 C38 C39 131.9(6) . . . . ?
C26 P2 C38 C43 -52.0(6) . . . . ?
C26 C27 C28 C29 -1.1(11) . . . . ?
C27 C26 C31 C30 -0.1(9) . . . . ?
C27 C28 C29 C30 2.1(11) . . . . ?
C28 C29 C30 C31 -2.1(10) . . . . ?
C29 C30 C31 C26 1.2(10) . . . . ?
C31 C26 C27 C28 0.0(9) . . . . ?
C32 P2 C26 C27 31.2(6) . . . . ?
C32 P2 C26 C31 -147.6(5) . . . . ?
C32 P2 C38 C39 -117.5(6) . . . . ?
C32 P2 C38 C43 58.6(6) . . . . ?
C32 C33 C34 C35 1.2(9) . . . . ?
C33 C32 C37 C36 -1.3(9) . . . . ?
C33 C34 C35 C36 -0.3(9) . . . . ?
C34 C35 C36 C37 -1.4(9) . . . . ?
C35 C36 C37 C32 2.3(9) . . . . ?
C37 C32 C33 C34 -0.4(9) . . . . ?
C38 P2 C26 C27 136.2(5) . . . . ?
C38 P2 C26 C31 -42.7(5) . . . . ?
C38 P2 C32 C33 22.1(5) . . . . ?
C38 P2 C32 C37 -164.7(5) . . . . ?
C38 C39 C40 C41 0.5(12) . . . . ?
C39 C38 C43 C42 2.2(10) . . . . ?
C39 C40 C41 C42 1.1(12) . . . . ?
C40 C41 C42 C43 -1.0(12) . . . . ?
C41 C42 C43 C38 -0.6(11) . . . . ?
C43 C38 C39 C40 -2.1(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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.843
_oxdiff_exptl_absorpt_empirical_full_min 0.388
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.305(4) 14312 20268 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.375(3) 0 10432 nmt 0.9969 -0.0046 0.0160 -0.0098 0.9877 0.0283 -0.0309
-0.0589 1.0132
3 0.320(3) 0 16886 nmt 0.9949 -0.0021 0.0178 -0.0035 1.0029 -0.0065 -0.0438
0.0185 1.0017

_twin_special_details            
;
Component 2 rotated by 2.4975° 
around [-0.89 0.43 -0.15] (reciprocal) or [-0.86 0.51 -0.03] (direct)
Component 3 rotated by 1.6826° 
around [0.39 0.90 0.21] (reciprocal) or [0.33 0.94 -0.12] (direct)
;
####################################################################### 
# 
# 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_jr-iii-185-pf6
_database_code_depnum_ccdc_archive 'CCDC 2210241'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-09-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cl P2 Ru, C H2 Cl2, F6 P'
_chemical_formula_sum            'C44 H40 Cl3 F6 P3 Ru'
_chemical_formula_weight         983.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C44 H40 F6 P3 Cl3 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.10287(19)
_cell_length_b                   16.6186(2)
_cell_length_c                   17.2511(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4329.83(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12737
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      72.3280
_cell_measurement_theta_min      3.6300
_shelx_estimated_absorpt_T_max   0.705
_shelx_estimated_absorpt_T_min   0.144
_exptl_absorpt_coefficient_mu    6.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1992
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0386
0 -1 -1 0.0518
0 1 1 0.0450
-1 -2 2 0.0938
0 -2 -1 0.0518
0 2 1 0.0430
-1 -1 1 0.1546
-1 1 2 0.1158
0 1 0 0.0358
0 -1 0 0.0477
-2 1 -2 0.1788
-2 -1 -2 0.1902
1 -1 1 0.1757
2 1 2 0.2124
0 1 -1 0.0334
1 -5 -10 0.0374
2 0 -1 0.2267
1 -10 -4 0.0405
0 3 11 0.0293
0 1 -2 0.0306
0 -1 2 0.0306

_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.061
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0011 0.0006 1.0005 0.0405 -0.0776 -0.0178
-0.0019 -0.9995 -1.0001 -0.0504 0.0522 0.1063
0.0019 0.9995 1.0001 0.0504 -0.0522 -0.1063
-1.0002 -1.9955 2.0021 0.1517 -0.1639 0.1636
-0.0027 -1.9985 -0.9998 -0.0602 0.0268 0.1949
0.0027 1.9985 0.9998 0.0602 -0.0268 -0.1949
-1.0006 -0.9971 1.0013 0.1210 -0.0608 0.0929
-0.9979 1.0014 2.0010 0.1812 -0.0877 -0.1020
0.0008 0.9990 -0.0004 0.0098 0.0254 -0.0885
-0.0008 -0.9990 0.0004 -0.0098 -0.0254 0.0885
-2.0034 1.0005 -2.0004 0.1094 0.2649 -0.0086
-2.0049 -0.9975 -1.9997 0.0897 0.2141 0.1685
1.0013 -0.9997 1.0004 -0.0596 -0.1452 0.0486
2.0049 0.9975 1.9997 -0.0897 -0.2141 -0.1685
-0.0004 0.9984 -1.0008 -0.0307 0.1030 -0.0707
0.9857 -5.0018 -10.0034 -0.5448 0.6069 0.5986
2.0008 -0.0032 -1.0014 -0.2211 -0.0067 -0.0265
1.0468 -10.0157 -3.9769 -0.3554 0.0096 0.9347
-0.4786 2.9237 10.7640 0.5093 -0.7401 -0.4392
-0.0015 0.9978 -2.0013 -0.0712 0.1806 -0.0529
0.0015 -0.9978 2.0013 0.0712 -0.1806 0.0529

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.474
_diffrn_reflns_theta_min         3.693
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2665
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -35.00   1.00    4.00    --  -42.88 109.00-107.00   25
  2  ω     74.00 168.00   1.00   16.00    --  103.49  22.00 151.00   94
  3  ω     37.00  87.00   1.00   16.00    --  103.49-109.00 157.00   50
  4  ω    145.00 172.00   1.00   16.00    --  103.49 111.00 -15.00   27
  5  ω   -109.00 -32.00   1.00    4.00    --  -42.88 -37.00-120.00   77
  6  ω   -113.00 -21.00   1.00    4.00    --  -42.88 -37.00 150.00   92
  7  ω    -61.00 -34.00   1.00    4.00    --  -42.88 125.00-180.00   27
  8  ω     38.00  66.00   1.00   16.00    --  103.49 -45.00 -90.00   28
  9  ω    110.00 146.00   1.00   16.00    --  103.49 178.00 -60.00   36
 10  ω     65.00 140.00   1.00   16.00    --  103.49 178.00   0.00   75
 11  ω    119.00 150.00   1.00   16.00    --  103.49 111.00-180.00   31
 12  ω     91.00 129.00   1.00   16.00    --  103.49 -45.00 -90.00   38
 13  ω     35.00 128.00   1.00   16.00    --  103.49 -30.00 120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0901802000
_diffrn_orient_matrix_UB_12      0.0099379000
_diffrn_orient_matrix_UB_13      0.0406035000
_diffrn_orient_matrix_UB_21      -0.0421177000
_diffrn_orient_matrix_UB_22      0.0254286000
_diffrn_orient_matrix_UB_23      -0.0775350000
_diffrn_orient_matrix_UB_31      -0.0222569000
_diffrn_orient_matrix_UB_32      -0.0886068000
_diffrn_orient_matrix_UB_33      -0.0177269000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.963
_reflns_number_gt                7948
_reflns_number_total             8383
_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 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 3263 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         8383
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.069
_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)+(0.0601P)²+2.9742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1025
_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. Restrained distances
 Cl5-C45 \\sim Cl4-C45 \\sim Cl2-C44 \\sim Cl3-C44
 with sigma of 0.02
 Cl2-Cl3 \\sim Cl5-Cl4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim Cl3 \\sim C44 \\sim Cl4 \\sim Cl5 \\sim C45: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(F5) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(Cl4)=Sof(Cl5)=Sof(C45)=Sof(H45A)=Sof(H45B)=1-FVAR(1)
 Sof(Cl2)=Sof(Cl3)=Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38802(2) 0.72260(2) 0.50241(2) 0.02680(11) Uani 1 1 d . . . . .
Cl1 Cl 0.54126(7) 0.69092(8) 0.48336(7) 0.0335(3) Uani 1 1 d . . . . .
P1 P 0.42915(8) 0.84122(8) 0.56897(8) 0.0310(3) Uani 1 1 d . . . . .
P2 P 0.38670(9) 0.63612(8) 0.61141(8) 0.0294(3) Uani 1 1 d . . . . .
C1 C 0.3659(3) 0.6636(4) 0.3821(3) 0.0332(12) Uani 1 1 d . . . . .
C2 C 0.3745(4) 0.7496(3) 0.3742(3) 0.0347(11) Uani 1 1 d . . . . .
H2 H 0.418698 0.771306 0.340972 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3185(4) 0.8013(4) 0.4150(3) 0.0376(12) Uani 1 1 d . . . . .
H3 H 0.321840 0.857727 0.406439 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2565(3) 0.7704(4) 0.4692(4) 0.0377(12) Uani 1 1 d . . . . .
H4 H 0.220579 0.805706 0.498964 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2491(3) 0.6865(4) 0.4780(3) 0.0360(13) Uani 1 1 d . . . . .
H5 H 0.208549 0.664892 0.514609 0.043 Uiso 1 1 calc R U . . .
C6 C 0.3022(4) 0.6338(3) 0.4322(3) 0.0348(12) Uani 1 1 d . . . . .
H6 H 0.293738 0.577346 0.436083 0.042 Uiso 1 1 calc R U . . .
C7 C 0.4251(4) 0.6100(4) 0.3361(4) 0.0428(14) Uani 1 1 d . . . . .
H7A H 0.486129 0.629709 0.339453 0.064 Uiso 1 1 calc R U . . .
H7B H 0.406011 0.609796 0.281851 0.064 Uiso 1 1 calc R U . . .
H7C H 0.422102 0.555154 0.356927 0.064 Uiso 1 1 calc R U . . .
C8 C 0.5045(4) 0.8424(3) 0.6518(4) 0.0352(11) Uani 1 1 d . . . . .
C9 C 0.5813(4) 0.7965(3) 0.6485(3) 0.0332(11) Uani 1 1 d . . . . .
H9 H 0.590215 0.760808 0.606192 0.040 Uiso 1 1 calc R U . . .
C10 C 0.6450(4) 0.8020(4) 0.7057(4) 0.0376(12) Uani 1 1 d . . . . .
H10 H 0.697421 0.770553 0.702402 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6323(4) 0.8535(4) 0.7681(4) 0.0446(15) Uani 1 1 d . . . . .
H11 H 0.675648 0.857277 0.807837 0.053 Uiso 1 1 calc R U . . .
C12 C 0.5562(4) 0.8990(5) 0.7718(4) 0.0505(16) Uani 1 1 d . . . . .
H12 H 0.547061 0.933776 0.814753 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4930(4) 0.8951(4) 0.7140(4) 0.0452(14) Uani 1 1 d . . . . .
H13 H 0.441830 0.928207 0.716584 0.054 Uiso 1 1 calc R U . . .
C14 C 0.4847(4) 0.9157(3) 0.5065(4) 0.0404(12) Uani 1 1 d . . . . .
C15 C 0.5161(4) 0.8977(4) 0.4341(4) 0.0417(13) Uani 1 1 d . . . . .
H15 H 0.512702 0.844059 0.415378 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5530(5) 0.9576(4) 0.3879(5) 0.0506(16) Uani 1 1 d . . . . .
H16 H 0.573240 0.944724 0.337192 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5604(6) 1.0344(4) 0.4146(5) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.585347 1.075013 0.382617 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5319(6) 1.0529(4) 0.4876(6) 0.075(3) Uani 1 1 d . . . . .
H18 H 0.537311 1.106469 0.506158 0.090 Uiso 1 1 calc R U . . .
C19 C 0.4953(6) 0.9942(4) 0.5349(5) 0.063(2) Uani 1 1 d . . . . .
H19 H 0.477380 1.007122 0.586204 0.076 Uiso 1 1 calc R U . . .
C20 C 0.3310(4) 0.8965(3) 0.6019(4) 0.0372(12) Uani 1 1 d . . . . .
C21 C 0.2905(5) 0.9537(4) 0.5547(5) 0.0475(15) Uani 1 1 d . . . . .
H21 H 0.315337 0.966839 0.505746 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2138(5) 0.9913(4) 0.5797(5) 0.0579(19) Uani 1 1 d . . . . .
H22 H 0.187077 1.031125 0.547913 0.069 Uiso 1 1 calc R U . . .
C23 C 0.1755(4) 0.9720(4) 0.6496(6) 0.058(2) Uani 1 1 d . . . . .
H23 H 0.122396 0.997690 0.665575 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2148(4) 0.9153(4) 0.6959(5) 0.0520(17) Uani 1 1 d . . . . .
H24 H 0.189051 0.902158 0.744518 0.062 Uiso 1 1 calc R U . . .
C25 C 0.2916(4) 0.8771(4) 0.6724(4) 0.0414(13) Uani 1 1 d . . . . .
H25 H 0.317744 0.837296 0.704705 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2915(4) 0.6415(3) 0.6779(3) 0.0333(11) Uani 1 1 d . . . . .
C27 C 0.2253(4) 0.6986(3) 0.6689(4) 0.0371(12) Uani 1 1 d . . . . .
H27 H 0.227663 0.735358 0.626705 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1553(4) 0.7024(4) 0.7215(4) 0.0435(14) Uani 1 1 d . . . . .
H28 H 0.110457 0.741959 0.715178 0.052 Uiso 1 1 calc R U . . .
C29 C 0.1506(4) 0.6491(5) 0.7826(4) 0.0489(16) Uani 1 1 d . . . . .
H29 H 0.102636 0.651476 0.818142 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2169(4) 0.5918(4) 0.7917(4) 0.0456(14) Uani 1 1 d . . . . .
H30 H 0.214194 0.555144 0.833856 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2869(4) 0.5875(4) 0.7399(4) 0.0411(13) Uani 1 1 d . . . . .
H31 H 0.331742 0.548048 0.746606 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3773(4) 0.5343(3) 0.5705(3) 0.0343(11) Uani 1 1 d . . . . .
C33 C 0.2999(4) 0.4891(3) 0.5804(4) 0.0383(12) Uani 1 1 d . . . . .
H33 H 0.253206 0.509345 0.611653 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2913(5) 0.4138(4) 0.5442(4) 0.0473(15) Uani 1 1 d . . . . .
H34 H 0.238067 0.383912 0.549895 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3595(5) 0.3835(4) 0.5008(5) 0.0554(16) Uani 1 1 d . . . . .
H35 H 0.354390 0.331734 0.477760 0.066 Uiso 1 1 calc R U . . .
C36 C 0.4362(5) 0.4283(4) 0.4904(5) 0.0506(15) Uani 1 1 d . . . . .
H36 H 0.483332 0.407133 0.460151 0.061 Uiso 1 1 calc R U . . .
C37 C 0.4442(4) 0.5039(4) 0.5239(4) 0.0401(13) Uani 1 1 d . . . . .
H37 H 0.495999 0.534953 0.514862 0.048 Uiso 1 1 calc R U . . .
C38 C 0.4784(4) 0.6312(4) 0.6813(4) 0.0397(13) Uani 1 1 d . . . . .
C39 C 0.5567(4) 0.5884(4) 0.6652(5) 0.0479(16) Uani 1 1 d . . . . .
H39 H 0.563945 0.562275 0.616618 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6236(5) 0.5846(4) 0.7207(6) 0.063(2) Uani 1 1 d . . . . .
H40 H 0.676327 0.555617 0.709909 0.076 Uiso 1 1 calc R U . . .
C41 C 0.6138(6) 0.6224(5) 0.7909(5) 0.069(2) Uani 1 1 d . . . . .
H41 H 0.659666 0.619278 0.828482 0.083 Uiso 1 1 calc R U . . .
C42 C 0.5366(5) 0.6655(6) 0.8074(4) 0.067(2) Uani 1 1 d . . . . .
H42 H 0.529705 0.691570 0.856030 0.080 Uiso 1 1 calc R U . . .
C43 C 0.4695(4) 0.6700(5) 0.7516(4) 0.0499(16) Uani 1 1 d . . . . .
H43 H 0.417363 0.700046 0.762280 0.060 Uiso 1 1 calc R U . . .
Cl2 Cl 0.6369(3) 0.3561(4) 0.6169(3) 0.113(2) Uani 0.692(6) 1 d D U P A 1
Cl3 Cl 0.8265(4) 0.3501(3) 0.5805(3) 0.1094(16) Uani 0.692(6) 1 d D U P A 1
C44 C 0.7250(8) 0.3031(9) 0.5815(9) 0.084(4) Uani 0.692(6) 1 d D U P A 1
H44A H 0.710769 0.286867 0.527689 0.101 Uiso 0.692(6) 1 calc R U P A 1
H44B H 0.730699 0.253201 0.612414 0.101 Uiso 0.692(6) 1 calc R U P A 1
Cl4 Cl 0.6802(11) 0.4213(7) 0.6043(7) 0.119(4) Uani 0.308(6) 1 d D U P A 2
Cl5 Cl 0.6912(8) 0.2462(6) 0.6162(7) 0.112(4) Uani 0.308(6) 1 d D U P A 2
C45 C 0.642(3) 0.3282(11) 0.568(2) 0.101(8) Uani 0.308(6) 1 d D U P A 2
H45A H 0.577308 0.325179 0.574745 0.122 Uiso 0.308(6) 1 calc R U P A 2
H45B H 0.655784 0.324705 0.512414 0.122 Uiso 0.308(6) 1 calc R U P A 2
P3 P 0.62629(11) 0.27700(9) 0.34970(9) 0.0418(3) Uani 1 1 d . . . . .
F1 F 0.5399(3) 0.2568(3) 0.3004(3) 0.0678(12) Uani 1 1 d . . . . .
F2 F 0.6685(3) 0.1957(3) 0.3176(3) 0.0701(13) Uani 1 1 d . . . . .
F3 F 0.6673(3) 0.3235(3) 0.2776(2) 0.0595(10) Uani 1 1 d . . . . .
F4 F 0.7156(4) 0.2954(4) 0.3960(3) 0.091(2) Uani 1 1 d . . . . .
F5 F 0.5844(4) 0.3571(3) 0.3808(4) 0.0931(18) Uani 1 1 d . U . . .
F6 F 0.5893(5) 0.2293(3) 0.4217(3) 0.096(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3962(11) . ?
Ru1 P1 2.3643(14) . ?
Ru1 P2 2.3668(13) . ?
Ru1 C1 2.321(5) . ?
Ru1 C2 2.267(6) . ?
Ru1 C3 2.256(5) . ?
Ru1 C4 2.215(5) . ?
Ru1 C5 2.223(5) . ?
Ru1 C6 2.307(5) . ?
P1 C8 1.827(6) . ?
P1 C14 1.843(6) . ?
P1 C20 1.834(6) . ?
P2 C26 1.842(6) . ?
P2 C32 1.838(5) . ?
P2 C38 1.838(6) . ?
C1 C2 1.443(8) . ?
C1 C6 1.384(8) . ?
C1 C7 1.490(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.427(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.390(8) . ?
C8 C13 1.396(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(9) . ?
C14 C19 1.403(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.363(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(9) . ?
C20 C25 1.392(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(8) . ?
C26 C31 1.398(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.400(8) . ?
C32 C37 1.387(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.404(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.408(9) . ?
C38 C43 1.381(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.394(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.398(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(10) . ?
C43 H43 0.9500 . ?
Cl2 C44 1.708(13) . ?
Cl3 C44 1.721(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Cl4 C45 1.76(2) . ?
Cl5 C45 1.75(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
P3 F1 1.593(4) . ?
P3 F2 1.593(4) . ?
P3 F3 1.590(4) . ?
P3 F4 1.597(5) . ?
P3 F5 1.569(5) . ?
P3 F6 1.576(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 89.78(4) . . ?
P1 Ru1 P2 97.05(5) . . ?
P2 Ru1 Cl1 89.06(5) . . ?
C1 Ru1 Cl1 85.61(13) . . ?
C1 Ru1 P1 145.58(15) . . ?
C1 Ru1 P2 116.92(15) . . ?
C2 Ru1 Cl1 89.79(14) . . ?
C2 Ru1 P1 109.41(14) . . ?
C2 Ru1 P2 153.51(14) . . ?
C2 Ru1 C1 36.6(2) . . ?
C2 Ru1 C6 64.1(2) . . ?
C3 Ru1 Cl1 119.05(16) . . ?
C3 Ru1 P1 87.90(16) . . ?
C3 Ru1 P2 151.55(16) . . ?
C3 Ru1 C1 65.2(2) . . ?
C3 Ru1 C2 36.0(2) . . ?
C3 Ru1 C6 76.0(2) . . ?
C4 Ru1 Cl1 155.45(17) . . ?
C4 Ru1 P1 93.58(16) . . ?
C4 Ru1 P2 114.57(17) . . ?
C4 Ru1 C1 77.9(2) . . ?
C4 Ru1 C2 66.2(2) . . ?
C4 Ru1 C3 37.0(2) . . ?
C4 Ru1 C5 36.9(2) . . ?
C4 Ru1 C6 65.8(2) . . ?
C5 Ru1 Cl1 145.76(16) . . ?
C5 Ru1 P1 124.39(16) . . ?
C5 Ru1 P2 88.78(15) . . ?
C5 Ru1 C1 65.2(2) . . ?
C5 Ru1 C2 77.5(2) . . ?
C5 Ru1 C3 65.8(2) . . ?
C5 Ru1 C6 36.7(2) . . ?
C6 Ru1 Cl1 109.26(15) . . ?
C6 Ru1 P1 159.33(15) . . ?
C6 Ru1 P2 91.40(15) . . ?
C6 Ru1 C1 34.8(2) . . ?
C8 P1 Ru1 123.52(19) . . ?
C8 P1 C14 99.6(3) . . ?
C8 P1 C20 104.8(3) . . ?
C14 P1 Ru1 113.3(2) . . ?
C20 P1 Ru1 110.84(19) . . ?
C20 P1 C14 102.3(3) . . ?
C26 P2 Ru1 118.15(19) . . ?
C32 P2 Ru1 104.74(18) . . ?
C32 P2 C26 102.9(3) . . ?
C38 P2 Ru1 122.79(18) . . ?
C38 P2 C26 100.5(3) . . ?
C38 P2 C32 105.6(3) . . ?
C2 C1 Ru1 69.6(3) . . ?
C2 C1 C7 119.2(5) . . ?
C6 C1 Ru1 72.1(3) . . ?
C6 C1 C2 118.4(5) . . ?
C6 C1 C7 122.4(5) . . ?
C7 C1 Ru1 129.9(4) . . ?
Ru1 C2 H2 126.9 . . ?
C1 C2 Ru1 73.7(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 Ru1 71.6(3) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.8 . . ?
Ru1 C3 H3 130.6 . . ?
C2 C3 Ru1 72.4(3) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(5) . . ?
C4 C3 Ru1 69.9(3) . . ?
C4 C3 H3 119.7 . . ?
Ru1 C4 H4 126.4 . . ?
C3 C4 Ru1 73.1(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 Ru1 71.8(3) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4 120.6 . . ?
Ru1 C5 H5 125.8 . . ?
C4 C5 Ru1 71.2(3) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C6 C5 Ru1 74.9(3) . . ?
C6 C5 H5 119.9 . . ?
Ru1 C6 H6 132.1 . . ?
C1 C6 Ru1 73.1(3) . . ?
C1 C6 C5 121.2(5) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 Ru1 68.4(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 118.8(4) . . ?
C9 C8 C13 118.7(5) . . ?
C13 C8 P1 122.0(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.3(6) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(6) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(6) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 P1 123.0(4) . . ?
C15 C14 C19 118.8(6) . . ?
C19 C14 P1 118.2(5) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(7) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(7) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P1 121.0(5) . . ?
C25 C20 P1 120.0(5) . . ?
C25 C20 C21 118.8(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(7) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.5(7) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.5(7) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P2 121.7(4) . . ?
C27 C26 C31 119.3(5) . . ?
C31 C26 P2 118.9(4) . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(6) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.8(6) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 120.1 . . ?
C30 C31 C26 119.9(6) . . ?
C30 C31 H31 120.1 . . ?
C33 C32 P2 120.8(4) . . ?
C37 C32 P2 120.2(4) . . ?
C37 C32 C33 118.8(5) . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(6) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(6) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.3(6) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 C36 120.5(6) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 P2 121.7(5) . . ?
C43 C38 P2 118.8(5) . . ?
C43 C38 C39 119.4(6) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.7(8) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.6(8) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(7) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(8) . . ?
C43 C42 H42 120.3 . . ?
C38 C43 C42 120.6(8) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
Cl2 C44 Cl3 117.6(10) . . ?
Cl2 C44 H44A 107.9 . . ?
Cl2 C44 H44B 107.9 . . ?
Cl3 C44 H44A 107.9 . . ?
Cl3 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
Cl4 C45 H45A 109.1 . . ?
Cl4 C45 H45B 109.1 . . ?
Cl5 C45 Cl4 112.4(17) . . ?
Cl5 C45 H45A 109.1 . . ?
Cl5 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
F1 P3 F2 87.9(3) . . ?
F1 P3 F4 177.3(3) . . ?
F2 P3 F4 89.9(3) . . ?
F3 P3 F1 90.2(3) . . ?
F3 P3 F2 89.1(3) . . ?
F3 P3 F4 88.3(3) . . ?
F5 P3 F1 91.8(3) . . ?
F5 P3 F2 179.6(4) . . ?
F5 P3 F3 90.7(3) . . ?
F5 P3 F4 90.4(4) . . ?
F5 P3 F6 90.8(3) . . ?
F6 P3 F1 91.4(3) . . ?
F6 P3 F2 89.3(3) . . ?
F6 P3 F3 177.8(4) . . ?
F6 P3 F4 90.1(3) . . ?

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 C8 C9 44.1(5) . . . . ?
Ru1 P1 C8 C13 -143.9(5) . . . . ?
Ru1 P1 C14 C15 -13.4(6) . . . . ?
Ru1 P1 C14 C19 166.8(6) . . . . ?
Ru1 P1 C20 C21 -89.0(5) . . . . ?
Ru1 P1 C20 C25 85.8(5) . . . . ?
Ru1 P2 C26 C27 -5.2(5) . . . . ?
Ru1 P2 C26 C31 176.2(4) . . . . ?
Ru1 P2 C32 C33 -111.2(5) . . . . ?
Ru1 P2 C32 C37 63.5(5) . . . . ?
Ru1 P2 C38 C39 -78.6(5) . . . . ?
Ru1 P2 C38 C43 102.1(5) . . . . ?
Ru1 C1 C2 C3 -56.4(5) . . . . ?
Ru1 C1 C6 C5 50.8(4) . . . . ?
Ru1 C2 C3 C4 -52.7(5) . . . . ?
Ru1 C3 C4 C5 -57.3(5) . . . . ?
Ru1 C4 C5 C6 -58.9(4) . . . . ?
Ru1 C5 C6 C1 -52.8(5) . . . . ?
P1 C8 C9 C10 172.9(4) . . . . ?
P1 C8 C13 C12 -173.9(6) . . . . ?
P1 C14 C15 C16 176.4(5) . . . . ?
P1 C14 C19 C18 -176.1(7) . . . . ?
P1 C20 C21 C22 176.6(5) . . . . ?
P1 C20 C25 C24 -176.4(5) . . . . ?
P2 C26 C27 C28 -178.3(5) . . . . ?
P2 C26 C31 C30 178.5(5) . . . . ?
P2 C32 C33 C34 175.5(5) . . . . ?
P2 C32 C37 C36 -177.5(5) . . . . ?
P2 C38 C39 C40 -178.3(5) . . . . ?
P2 C38 C43 C42 177.9(5) . . . . ?
C1 C2 C3 Ru1 57.4(5) . . . . ?
C1 C2 C3 C4 4.7(8) . . . . ?
C2 C1 C6 Ru1 -53.8(4) . . . . ?
C2 C1 C6 C5 -3.1(8) . . . . ?
C2 C3 C4 Ru1 53.9(5) . . . . ?
C2 C3 C4 C5 -3.4(8) . . . . ?
C3 C4 C5 Ru1 57.9(5) . . . . ?
C3 C4 C5 C6 -1.0(8) . . . . ?
C4 C5 C6 Ru1 57.1(5) . . . . ?
C4 C5 C6 C1 4.3(8) . . . . ?
C6 C1 C2 Ru1 55.0(4) . . . . ?
C6 C1 C2 C3 -1.4(8) . . . . ?
C7 C1 C2 Ru1 -125.2(5) . . . . ?
C7 C1 C2 C3 178.4(5) . . . . ?
C7 C1 C6 Ru1 126.4(5) . . . . ?
C7 C1 C6 C5 177.2(5) . . . . ?
C8 P1 C14 C15 119.6(5) . . . . ?
C8 P1 C14 C19 -60.2(7) . . . . ?
C8 P1 C20 C21 135.6(5) . . . . ?
C8 P1 C20 C25 -49.6(5) . . . . ?
C8 C9 C10 C11 0.5(9) . . . . ?
C9 C8 C13 C12 -1.9(10) . . . . ?
C9 C10 C11 C12 -0.4(10) . . . . ?
C10 C11 C12 C13 -0.8(11) . . . . ?
C11 C12 C13 C8 2.0(11) . . . . ?
C13 C8 C9 C10 0.6(9) . . . . ?
C14 P1 C8 C9 -82.3(5) . . . . ?
C14 P1 C8 C13 89.7(5) . . . . ?
C14 P1 C20 C21 32.0(6) . . . . ?
C14 P1 C20 C25 -153.1(5) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C15 C14 C19 C18 4.1(13) . . . . ?
C15 C16 C17 C18 0.4(14) . . . . ?
C16 C17 C18 C19 -0.1(16) . . . . ?
C17 C18 C19 C14 -2.1(15) . . . . ?
C19 C14 C15 C16 -3.8(10) . . . . ?
C20 P1 C8 C9 172.2(4) . . . . ?
C20 P1 C8 C13 -15.8(6) . . . . ?
C20 P1 C14 C15 -132.8(5) . . . . ?
C20 P1 C14 C19 47.4(7) . . . . ?
C20 C21 C22 C23 -1.4(11) . . . . ?
C21 C20 C25 C24 -1.4(9) . . . . ?
C21 C22 C23 C24 0.9(11) . . . . ?
C22 C23 C24 C25 -0.7(11) . . . . ?
C23 C24 C25 C20 1.0(10) . . . . ?
C25 C20 C21 C22 1.7(9) . . . . ?
C26 P2 C32 C33 13.0(5) . . . . ?
C26 P2 C32 C37 -172.4(5) . . . . ?
C26 P2 C38 C39 147.8(5) . . . . ?
C26 P2 C38 C43 -31.5(5) . . . . ?
C26 C27 C28 C29 -0.5(9) . . . . ?
C27 C26 C31 C30 -0.2(9) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C28 C29 C30 C31 -0.4(10) . . . . ?
C29 C30 C31 C26 0.2(10) . . . . ?
C31 C26 C27 C28 0.3(8) . . . . ?
C32 P2 C26 C27 -119.9(5) . . . . ?
C32 P2 C26 C31 61.4(5) . . . . ?
C32 P2 C38 C39 41.1(5) . . . . ?
C32 P2 C38 C43 -138.3(5) . . . . ?
C32 C33 C34 C35 1.7(10) . . . . ?
C33 C32 C37 C36 -2.7(9) . . . . ?
C33 C34 C35 C36 -2.1(11) . . . . ?
C34 C35 C36 C37 0.1(11) . . . . ?
C35 C36 C37 C32 2.4(10) . . . . ?
C37 C32 C33 C34 0.7(9) . . . . ?
C38 P2 C26 C27 131.2(5) . . . . ?
C38 P2 C26 C31 -47.5(5) . . . . ?
C38 P2 C32 C33 117.9(5) . . . . ?
C38 P2 C32 C37 -67.4(5) . . . . ?
C38 C39 C40 C41 -0.2(10) . . . . ?
C39 C38 C43 C42 -1.5(9) . . . . ?
C39 C40 C41 C42 -0.2(11) . . . . ?
C40 C41 C42 C43 -0.2(11) . . . . ?
C41 C42 C43 C38 1.1(11) . . . . ?
C43 C38 C39 C40 1.0(9) . . . . ?

_olex2_date_sample_data_collection 2022-09-02
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.361
_oxdiff_exptl_absorpt_empirical_full_min 0.792
####################################################################### 
# 
# 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_jr-iii-188
_database_code_depnum_ccdc_archive 'CCDC 2201998'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H35 Cl N3 P2 Ru, F6 P'
_chemical_formula_sum            'C31 H35 Cl F6 N3 P3 Ru'
_chemical_formula_weight         793.05
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H35 Cl F6 N3 P3 Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.30092(8)
_cell_length_b                   10.67827(8)
_cell_length_c                   32.0935(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3187.46(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22184
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.0420
_cell_measurement_theta_min      2.7510
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    6.739
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.65a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0381
0 0 -1 0.0119
0 1 0 0.0518
0 -1 0 0.0328
-1 0 1 0.0510
1 0 -1 0.0320
2 1 -1 0.0363
0 1 5 0.0294
1 -1 -2 0.0200
1 0 1 0.0303

_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 1.0000 -0.0018 0.0453 0.0157
0.0000 0.0000 -1.0000 0.0018 -0.0453 -0.0157
-0.0000 1.0000 0.0000 0.0074 -0.0470 0.1362
0.0000 -1.0000 -0.0000 -0.0074 0.0470 -0.1362
-1.0000 -0.0000 1.0000 0.1635 0.0539 0.0098
1.0000 0.0000 -1.0000 -0.1635 -0.0539 -0.0098
2.0000 1.0000 -0.9999 -0.3214 -0.1094 0.1323
-0.0000 1.0000 5.0000 -0.0015 0.1797 0.2149
1.0000 -1.0000 -2.0000 -0.1691 -0.0523 -0.1617
1.0000 0.0000 1.0000 -0.1671 0.0367 0.0217

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            33963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.220
_diffrn_reflns_theta_min         2.754
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -33.00   0.50    0.20    --  -76.75 140.00-147.00  166
  2  ω   -117.00 -85.00   0.50    0.20    --  -80.00 -74.00-157.36   64
  3  ω   -119.00 -94.00   0.50    0.20    --  -81.00-123.00 -86.53   50
  4  ω   -125.00 -99.00   0.50    0.20    --  -81.00 -34.00 -10.69   52
  5  ω   -116.00 -83.00   0.50    0.20    --  -81.00 -77.00 138.31   66
  6  ω   -126.00 -64.00   0.50    0.20    --  -76.75 -25.00  16.00  124
  7  ω   -101.00 -76.00   0.50    0.20    --  -62.09   0.00 -90.00   50
  8  ω     44.00  88.00   0.50    0.20    --   79.82 -95.00 -30.00   88
  9  ω     43.00  76.00   0.50    0.20    --   79.82-111.00 -60.00   66
 10  ω     44.00 127.00   0.50    0.20    --   83.00-147.00 -47.49  166
 11  ω     44.00 121.00   0.50    0.20    --   83.00-137.00-125.96  154
 12  ω     19.00  72.00   0.50    0.20    --   59.54 -98.00-140.00  106
 13  ω     42.00  67.00   0.50    0.20    --   79.82 -98.00-140.00   50
 14  ω     45.00  71.00   0.50    0.20    --   79.82 -95.00-120.00   52
 15  ω     44.00  70.00   0.50    0.20    --   79.82 -95.00 -60.00   52
 16  ω     66.00  91.00   0.50    0.20    --   79.82 -95.00 -90.00   50
 17  ω     40.00  72.00   0.50    0.20    --   79.82 -95.00  90.00   64
 18  ω     55.00  90.00   0.50    0.20    --   79.82 -95.00 120.00   70
 19  ω     52.00  78.00   0.50    0.20    --   83.00   3.00 150.48   52
 20  ω     91.00 118.00   0.50    0.20    --   83.00  76.00  46.62   54
 21  ω     82.00 107.00   0.50    0.20    --   68.00  74.00 -61.78   50
 22  ω     92.00 117.00   0.50    0.20    --   83.00  46.00  -7.65   50
 23  ω     84.00 119.00   0.50    0.20    --   83.00  77.00 -97.90   70
 24  ω     97.00 124.00   0.50    0.20    --   83.00  54.00-117.28   54
 25  ω     81.00 106.00   0.50    0.20    --   68.00  74.00-142.90   50
 26  ω     92.00 129.00   0.50    0.20    --   83.00  53.00-179.99   74
 27  ω     95.00 122.00   0.50    0.20    --   79.82  25.00-179.00   54
 28  ω    102.00 128.00   0.50    0.20    --   79.82  30.00 -90.00   52
 29  ω     85.00 111.00   0.50    0.20    --   79.82  30.00   0.00   52
 30  ω     87.00 127.00   0.50    0.20    --   79.82  30.00 120.00   80
 31  ω     88.00 113.00   0.50    0.20    --   83.00   3.00 150.48   50
 32  ω     76.00 101.00   0.50    0.20    --   79.82 130.00  38.00   50
 33  ω     70.00 117.00   0.50    0.20    --   73.46 140.00-147.00   94
 34  ω     72.00  97.00   0.50    0.20    --   79.82 140.00-147.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1652958000
_diffrn_orient_matrix_UB_12      0.0073676000
_diffrn_orient_matrix_UB_13      -0.0017819000
_diffrn_orient_matrix_UB_21      -0.0085774000
_diffrn_orient_matrix_UB_22      -0.0469599000
_diffrn_orient_matrix_UB_23      0.0453235000
_diffrn_orient_matrix_UB_31      0.0059328000
_diffrn_orient_matrix_UB_32      0.1361986000
_diffrn_orient_matrix_UB_33      0.0157359000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                6374
_reflns_number_total             6575
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.143(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     240
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.108
_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)+(0.0255P)²+1.6012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.857(7)
 0.143(7)
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. Restrained distances
 F3B-F4B \\sim F1B-F2B \\sim F2B-F3B
 with sigma of 0.02
 P3-F1A \\sim P3-F1B \\sim P3-F5A \\sim P3-F5B \\sim P3-F3A \\sim P3-F3B \\sim
P3-F6A \\sim P3-F6B \\sim P3-
 F2A \\sim P3-F2B \\sim P3-F4A \\sim P3-F4B
 with sigma of 0.02
 F3B-F5B \\sim F1B-F6B \\sim F6B-F3B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
P3 \\sim F1A \\sim F2A \\sim F3A \\sim F4A \\sim F5A \\sim F6A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
P3 \\sim F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B \\sim F4A \\sim
F4B \\sim F5A \\sim F5B \\sim F6A \\sim F6B: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
6.b Aromatic/amide H refined with riding coordinates:
 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)
6.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.65935(2) 0.47408(2) 0.64798(2) 0.01523(6) Uani 1 1 d . . . . .
Cl1 Cl 0.55903(9) 0.27891(7) 0.62476(2) 0.02317(17) Uani 1 1 d . . . . .
P1 P 0.44561(8) 0.48227(8) 0.68438(2) 0.01609(15) Uani 1 1 d . . . . .
P2 P 0.57630(9) 0.56289(7) 0.58602(2) 0.01627(16) Uani 1 1 d . . . . .
N1 N 0.3200(3) 0.3663(3) 0.75256(9) 0.0254(7) Uani 1 1 d . . . . .
N2 N 0.2827(3) 0.5948(3) 0.74545(9) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.1588(3) 0.4479(3) 0.69837(8) 0.0232(6) Uani 1 1 d . . . . .
C1 C 0.4468(4) 0.3602(3) 0.72530(10) 0.0228(7) Uani 1 1 d . . . . .
H1A H 0.450524 0.276790 0.711905 0.027 Uiso 1 1 calc R U . . .
H1B H 0.534544 0.369887 0.742444 0.027 Uiso 1 1 calc R U . . .
C2 C 0.3111(4) 0.4887(4) 0.77350(10) 0.0281(8) Uani 1 1 d . . . . .
H2A H 0.233842 0.485031 0.794682 0.034 Uiso 1 1 calc R U . . .
H2B H 0.402777 0.504174 0.788315 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1515(4) 0.5663(3) 0.72118(11) 0.0270(7) Uani 1 1 d . . . . .
H3A H 0.068328 0.563451 0.740413 0.032 Uiso 1 1 calc R U . . .
H3B H 0.134422 0.635018 0.701082 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1886(4) 0.3470(4) 0.72788(12) 0.0280(8) Uani 1 1 d . . . . .
H4A H 0.197575 0.267341 0.712293 0.034 Uiso 1 1 calc R U . . .
H4B H 0.105919 0.338678 0.747107 0.034 Uiso 1 1 calc R U . . .
C5 C 0.4048(4) 0.6190(3) 0.71748(11) 0.0235(7) Uani 1 1 d . . . . .
H5A H 0.490555 0.640257 0.734308 0.028 Uiso 1 1 calc R U . . .
H5B H 0.382245 0.691773 0.699525 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2620(3) 0.4533(3) 0.66399(10) 0.0224(7) Uani 1 1 d . . . . .
H6A H 0.234796 0.521291 0.644552 0.027 Uiso 1 1 calc R U . . .
H6B H 0.260403 0.373270 0.648446 0.027 Uiso 1 1 calc R U . . .
C7 C 0.6252(3) 0.7290(3) 0.58339(9) 0.0184(6) Uani 1 1 d . . . . .
C8 C 0.5672(4) 0.8093(3) 0.61321(10) 0.0246(7) Uani 1 1 d . . . . .
H8 H 0.505316 0.776702 0.634105 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5989(4) 0.9363(3) 0.61272(10) 0.0279(8) Uani 1 1 d . . . . .
H9 H 0.555959 0.990994 0.632484 0.033 Uiso 1 1 calc R U . . .
C10 C 0.6932(4) 0.9825(3) 0.58327(11) 0.0317(8) Uani 1 1 d . . . . .
H10 H 0.715354 1.069323 0.582850 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7555(4) 0.9037(3) 0.55452(12) 0.0302(8) Uani 1 1 d . . . . .
H11 H 0.821730 0.936144 0.534754 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7219(4) 0.7765(3) 0.55426(10) 0.0235(7) Uani 1 1 d . . . . .
H12 H 0.764756 0.722411 0.534305 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3859(4) 0.5604(3) 0.57073(9) 0.0188(7) Uani 1 1 d . . . . .
C14 C 0.2994(4) 0.6670(3) 0.57014(10) 0.0220(7) Uani 1 1 d . . . . .
H14 H 0.337636 0.745336 0.578748 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1571(4) 0.6588(3) 0.55696(10) 0.0263(7) Uani 1 1 d . . . . .
H15 H 0.097535 0.730983 0.557470 0.032 Uiso 1 1 calc R U . . .
C16 C 0.1023(4) 0.5459(4) 0.54315(10) 0.0282(8) Uani 1 1 d . . . . .
H16 H 0.006638 0.541568 0.532907 0.034 Uiso 1 1 calc R U . . .
C17 C 0.1864(4) 0.4397(3) 0.54422(11) 0.0272(8) Uani 1 1 d . . . . .
H17 H 0.147524 0.361757 0.535457 0.033 Uiso 1 1 calc R U . . .
C18 C 0.3274(4) 0.4463(3) 0.55804(10) 0.0229(7) Uani 1 1 d . . . . .
H18 H 0.384629 0.372589 0.558864 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6554(4) 0.4930(3) 0.53898(9) 0.0200(6) Uani 1 1 d . . . . .
C20 C 0.7485(4) 0.3918(3) 0.54056(11) 0.0231(7) Uani 1 1 d . . . . .
H20 H 0.771021 0.354748 0.566669 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8096(4) 0.3437(3) 0.50424(12) 0.0297(8) Uani 1 1 d . . . . .
H21 H 0.873967 0.274778 0.505689 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7762(5) 0.3967(4) 0.46601(12) 0.0337(9) Uani 1 1 d . . . . .
H22 H 0.819452 0.365315 0.441311 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6795(5) 0.4955(3) 0.46381(10) 0.0339(9) Uani 1 1 d . . . . .
H23 H 0.654602 0.530557 0.437582 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6193(4) 0.5428(3) 0.50013(10) 0.0272(8) Uani 1 1 d . . . . .
H24 H 0.552674 0.610038 0.498527 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8771(4) 0.3769(3) 0.65703(12) 0.0289(8) Uani 1 1 d . . . . .
C26 C 0.8979(4) 0.4834(4) 0.63276(10) 0.0277(7) Uani 1 1 d . . . . .
H26 H 0.946575 0.476386 0.606840 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8479(4) 0.6019(3) 0.64605(11) 0.0270(7) Uani 1 1 d . . . . .
H27 H 0.860086 0.672738 0.628475 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7807(4) 0.6162(3) 0.68479(12) 0.0276(8) Uani 1 1 d . . . . .
H28 H 0.747686 0.695679 0.694005 0.033 Uiso 1 1 calc R U . . .
C29 C 0.7639(4) 0.5079(4) 0.70972(10) 0.0276(8) Uani 1 1 d . . . . .
H29 H 0.721413 0.515757 0.736522 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8073(4) 0.3911(4) 0.69620(11) 0.0268(8) Uani 1 1 d . . . . .
H30 H 0.790517 0.319724 0.713189 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9256(5) 0.2504(4) 0.64224(18) 0.0533(13) Uani 1 1 d . . . . .
H31A H 0.845245 0.191272 0.643940 0.080 Uiso 1 1 calc R U . . .
H31B H 1.004748 0.220917 0.659828 0.080 Uiso 1 1 calc R U . . .
H31C H 0.958390 0.256586 0.613297 0.080 Uiso 1 1 calc R U . . .
P3 P 0.66516(13) 0.55679(9) 0.32974(3) 0.0317(2) Uani 1 1 d D U . . .
F1A F 0.660(3) 0.463(3) 0.3667(7) 0.055(4) Uani 0.122(5) 1 d D U P A 1
F1B F 0.7278(5) 0.4680(5) 0.36401(13) 0.0789(13) Uani 0.878(5) 1 d D U P A 2
F2A F 0.772(3) 0.623(3) 0.3607(7) 0.060(4) Uani 0.122(5) 1 d D U P A 1
F2B F 0.7025(5) 0.6788(4) 0.35609(11) 0.0626(11) Uani 0.878(5) 1 d D U P A 2
F3A F 0.718(4) 0.635(2) 0.2921(6) 0.059(4) Uani 0.122(5) 1 d D U P A 1
F3B F 0.6064(5) 0.6451(3) 0.29353(11) 0.0652(12) Uani 0.878(5) 1 d D U P A 2
F4A F 0.580(4) 0.452(4) 0.3050(13) 0.047(4) Uani 0.122(5) 1 d D U P A 1
F4B F 0.6228(5) 0.4412(4) 0.30064(16) 0.0520(14) Uani 0.878(5) 1 d D U P A 2
F5A F 0.810(2) 0.487(3) 0.3115(8) 0.059(3) Uani 0.122(5) 1 d D U P A 1
F5B F 0.8194(4) 0.5665(5) 0.30786(10) 0.0625(11) Uani 0.878(5) 1 d D U P A 2
F6A F 0.519(2) 0.620(3) 0.3424(9) 0.062(4) Uani 0.122(5) 1 d D U P A 1
F6B F 0.5140(4) 0.5498(4) 0.35199(13) 0.0708(12) Uani 0.878(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 Cl1 2.4020(8) . ?
Ru1 P1 2.3075(8) . ?
Ru1 P2 2.3346(8) . ?
Ru1 C25 2.294(3) . ?
Ru1 C26 2.274(3) . ?
Ru1 C27 2.224(3) . ?
Ru1 C28 2.230(3) . ?
Ru1 C29 2.236(3) . ?
Ru1 C30 2.252(3) . ?
P1 C1 1.850(3) . ?
P1 C5 1.845(3) . ?
P1 C6 1.854(3) . ?
P2 C7 1.833(3) . ?
P2 C13 1.838(3) . ?
P2 C19 1.838(3) . ?
N1 C1 1.470(5) . ?
N1 C2 1.472(5) . ?
N1 C4 1.471(5) . ?
N2 C2 1.472(5) . ?
N2 C3 1.479(5) . ?
N2 C5 1.470(4) . ?
N3 C3 1.462(4) . ?
N3 C4 1.462(4) . ?
N3 C6 1.464(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.393(5) . ?
C7 C12 1.393(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(5) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 C24 1.396(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 C30 1.423(5) . ?
C25 C31 1.500(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.414(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.415(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P3 F1A 1.555(18) . ?
P3 F1B 1.565(4) . ?
P3 F2A 1.573(16) . ?
P3 F2B 1.592(3) . ?
P3 F3A 1.548(16) . ?
P3 F3B 1.593(3) . ?
P3 F4A 1.587(19) . ?
P3 F4B 1.597(4) . ?
P3 F5A 1.645(17) . ?
P3 F5B 1.601(3) . ?
P3 F6A 1.568(17) . ?
P3 F6B 1.579(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 81.68(3) . . ?
P1 Ru1 P2 97.51(3) . . ?
P2 Ru1 Cl1 87.69(3) . . ?
C25 Ru1 Cl1 89.40(9) . . ?
C25 Ru1 P1 135.53(10) . . ?
C25 Ru1 P2 125.71(10) . . ?
C26 Ru1 Cl1 110.51(10) . . ?
C26 Ru1 P1 161.38(9) . . ?
C26 Ru1 P2 97.01(9) . . ?
C26 Ru1 C25 35.49(13) . . ?
C27 Ru1 Cl1 146.15(10) . . ?
C27 Ru1 P1 132.10(10) . . ?
C27 Ru1 P2 89.30(9) . . ?
C27 Ru1 C25 65.49(13) . . ?
C27 Ru1 C26 36.63(14) . . ?
C27 Ru1 C28 36.64(14) . . ?
C27 Ru1 C29 65.34(13) . . ?
C27 Ru1 C30 77.22(13) . . ?
C28 Ru1 Cl1 162.08(10) . . ?
C28 Ru1 P1 98.18(11) . . ?
C28 Ru1 P2 110.02(10) . . ?
C28 Ru1 C25 78.11(13) . . ?
C28 Ru1 C26 65.79(14) . . ?
C28 Ru1 C29 36.94(14) . . ?
C28 Ru1 C30 66.07(14) . . ?
C29 Ru1 Cl1 125.72(10) . . ?
C29 Ru1 P1 85.40(9) . . ?
C29 Ru1 P2 146.40(10) . . ?
C29 Ru1 C25 65.00(13) . . ?
C29 Ru1 C26 76.07(12) . . ?
C29 Ru1 C30 35.83(14) . . ?
C30 Ru1 Cl1 96.27(10) . . ?
C30 Ru1 P1 101.16(10) . . ?
C30 Ru1 P2 161.29(10) . . ?
C30 Ru1 C25 36.46(14) . . ?
C30 Ru1 C26 64.45(12) . . ?
C1 P1 Ru1 109.12(12) . . ?
C1 P1 C6 97.96(16) . . ?
C5 P1 Ru1 119.93(12) . . ?
C5 P1 C1 98.62(16) . . ?
C5 P1 C6 98.36(16) . . ?
C6 P1 Ru1 127.47(11) . . ?
C7 P2 Ru1 110.50(10) . . ?
C7 P2 C13 103.92(15) . . ?
C7 P2 C19 104.83(14) . . ?
C13 P2 Ru1 122.72(10) . . ?
C13 P2 C19 99.23(15) . . ?
C19 P2 Ru1 113.73(10) . . ?
C1 N1 C2 110.8(3) . . ?
C1 N1 C4 109.9(3) . . ?
C4 N1 C2 108.9(3) . . ?
C2 N2 C3 108.1(3) . . ?
C5 N2 C2 111.7(3) . . ?
C5 N2 C3 110.6(3) . . ?
C3 N3 C6 112.0(3) . . ?
C4 N3 C3 108.8(3) . . ?
C4 N3 C6 113.1(3) . . ?
P1 C1 H1A 109.0 . . ?
P1 C1 H1B 109.0 . . ?
N1 C1 P1 112.8(2) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
N2 C2 N1 114.5(3) . . ?
N2 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 H3A 108.8 . . ?
N2 C3 H3B 108.8 . . ?
N3 C3 N2 113.8(3) . . ?
N3 C3 H3A 108.8 . . ?
N3 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
N3 C4 N1 113.8(3) . . ?
N3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
P1 C5 H5A 109.3 . . ?
P1 C5 H5B 109.3 . . ?
N2 C5 P1 111.8(2) . . ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
P1 C6 H6A 109.6 . . ?
P1 C6 H6B 109.6 . . ?
N3 C6 P1 110.2(2) . . ?
N3 C6 H6A 109.6 . . ?
N3 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 P2 117.9(2) . . ?
C12 C7 P2 122.9(2) . . ?
C12 C7 C8 119.2(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 119.7(3) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P2 123.2(3) . . ?
C14 C13 C18 119.0(3) . . ?
C18 C13 P2 117.8(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P2 122.5(2) . . ?
C20 C19 C24 118.7(3) . . ?
C24 C19 P2 118.9(3) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.7(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.0(3) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 Ru1 71.5(2) . . ?
C26 C25 C30 118.1(3) . . ?
C26 C25 C31 121.1(4) . . ?
C30 C25 Ru1 70.18(19) . . ?
C30 C25 C31 120.8(4) . . ?
C31 C25 Ru1 129.2(3) . . ?
Ru1 C26 H26 130.5 . . ?
C25 C26 Ru1 73.0(2) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C27 C26 Ru1 69.74(19) . . ?
C27 C26 H26 119.4 . . ?
Ru1 C27 H27 126.8 . . ?
C26 C27 Ru1 73.64(19) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 Ru1 71.9(2) . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
Ru1 C28 H28 127.5 . . ?
C27 C28 Ru1 71.43(19) . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.6(3) . . ?
C29 C28 Ru1 71.77(19) . . ?
C29 C28 H28 121.2 . . ?
Ru1 C29 H29 129.5 . . ?
C28 C29 Ru1 71.28(19) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 Ru1 72.7(2) . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.1 . . ?
Ru1 C30 H30 127.5 . . ?
C25 C30 Ru1 73.4(2) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 Ru1 71.4(2) . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F1A P3 F2A 79.9(15) . . ?
F1A P3 F4A 85(2) . . ?
F1A P3 F5A 90.3(14) . . ?
F1A P3 F6A 93.0(16) . . ?
F1B P3 F2B 92.4(3) . . ?
F1B P3 F3B 177.6(3) . . ?
F1B P3 F4B 92.0(3) . . ?
F1B P3 F5B 90.8(2) . . ?
F1B P3 F6B 89.1(2) . . ?
F2A P3 F4A 162(2) . . ?
F2A P3 F5A 84.8(15) . . ?
F2B P3 F3B 88.7(2) . . ?
F2B P3 F4B 175.7(3) . . ?
F2B P3 F5B 89.1(2) . . ?
F3A P3 F1A 162.4(17) . . ?
F3A P3 F2A 93.0(15) . . ?
F3A P3 F4A 99(2) . . ?
F3A P3 F5A 72.9(15) . . ?
F3A P3 F6A 104.2(17) . . ?
F3B P3 F4B 86.9(3) . . ?
F3B P3 F5B 87.1(2) . . ?
F4A P3 F5A 85.0(17) . . ?
F4B P3 F5B 90.8(2) . . ?
F6A P3 F2A 101.0(16) . . ?
F6A P3 F4A 89.9(17) . . ?
F6A P3 F5A 173.7(14) . . ?
F6B P3 F2B 89.6(2) . . ?
F6B P3 F3B 93.0(3) . . ?
F6B P3 F4B 90.5(2) . . ?
F6B P3 F5B 178.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C1 N1 174.7(2) . . . . ?
Ru1 P1 C5 N2 -166.5(2) . . . . ?
Ru1 P1 C6 N3 170.87(16) . . . . ?
Ru1 P2 C7 C8 -63.4(3) . . . . ?
Ru1 P2 C7 C12 113.7(3) . . . . ?
Ru1 P2 C13 C14 109.8(3) . . . . ?
Ru1 P2 C13 C18 -72.1(3) . . . . ?
Ru1 P2 C19 C20 3.9(3) . . . . ?
Ru1 P2 C19 C24 -176.8(2) . . . . ?
Ru1 C25 C26 C27 52.6(3) . . . . ?
Ru1 C25 C30 C29 -55.8(3) . . . . ?
Ru1 C26 C27 C28 56.5(3) . . . . ?
Ru1 C27 C28 C29 56.8(3) . . . . ?
Ru1 C28 C29 C30 54.6(3) . . . . ?
Ru1 C29 C30 C25 56.7(3) . . . . ?
P2 C7 C8 C9 -179.4(3) . . . . ?
P2 C7 C12 C11 -179.1(3) . . . . ?
P2 C13 C14 C15 178.0(3) . . . . ?
P2 C13 C18 C17 -176.9(3) . . . . ?
P2 C19 C20 C21 -178.1(3) . . . . ?
P2 C19 C24 C23 178.1(3) . . . . ?
C1 P1 C5 N2 -48.5(3) . . . . ?
C1 P1 C6 N3 49.3(3) . . . . ?
C1 N1 C2 N2 66.9(4) . . . . ?
C1 N1 C4 N3 -66.9(4) . . . . ?
C2 N1 C1 P1 -59.3(3) . . . . ?
C2 N1 C4 N3 54.7(4) . . . . ?
C2 N2 C3 N3 -55.4(4) . . . . ?
C2 N2 C5 P1 60.0(3) . . . . ?
C3 N2 C2 N1 54.1(4) . . . . ?
C3 N2 C5 P1 -60.6(3) . . . . ?
C3 N3 C4 N1 -56.2(4) . . . . ?
C3 N3 C6 P1 62.1(3) . . . . ?
C4 N1 C1 P1 61.0(3) . . . . ?
C4 N1 C2 N2 -54.1(4) . . . . ?
C4 N3 C3 N2 56.7(4) . . . . ?
C4 N3 C6 P1 -61.2(3) . . . . ?
C5 P1 C1 N1 48.8(3) . . . . ?
C5 P1 C6 N3 -50.7(3) . . . . ?
C5 N2 C2 N1 -67.8(4) . . . . ?
C5 N2 C3 N3 67.2(4) . . . . ?
C6 P1 C1 N1 -51.0(3) . . . . ?
C6 P1 C5 N2 50.9(3) . . . . ?
C6 N3 C3 N2 -69.1(3) . . . . ?
C6 N3 C4 N1 68.9(4) . . . . ?
C7 P2 C13 C14 -16.2(3) . . . . ?
C7 P2 C13 C18 161.9(2) . . . . ?
C7 P2 C19 C20 124.6(3) . . . . ?
C7 P2 C19 C24 -56.0(3) . . . . ?
C7 C8 C9 C10 -2.5(6) . . . . ?
C8 C7 C12 C11 -2.0(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C10 C11 C12 C7 -0.3(6) . . . . ?
C12 C7 C8 C9 3.4(5) . . . . ?
C13 P2 C7 C8 70.0(3) . . . . ?
C13 P2 C7 C12 -112.9(3) . . . . ?
C13 P2 C19 C20 -128.2(3) . . . . ?
C13 P2 C19 C24 51.2(3) . . . . ?
C13 C14 C15 C16 -2.1(5) . . . . ?
C14 C13 C18 C17 1.4(5) . . . . ?
C14 C15 C16 C17 3.1(5) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C13 -0.4(5) . . . . ?
C18 C13 C14 C15 -0.1(5) . . . . ?
C19 P2 C7 C8 173.7(3) . . . . ?
C19 P2 C7 C12 -9.2(3) . . . . ?
C19 P2 C13 C14 -124.2(3) . . . . ?
C19 P2 C13 C18 54.0(3) . . . . ?
C19 C20 C21 C22 -0.6(6) . . . . ?
C20 C19 C24 C23 -2.5(5) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C21 C22 C23 C24 1.6(6) . . . . ?
C22 C23 C24 C19 0.4(6) . . . . ?
C24 C19 C20 C21 2.5(5) . . . . ?
C25 C26 C27 Ru1 -54.1(3) . . . . ?
C25 C26 C27 C28 2.4(5) . . . . ?
C26 C25 C30 Ru1 54.9(3) . . . . ?
C26 C25 C30 C29 -0.9(5) . . . . ?
C26 C27 C28 Ru1 -57.4(3) . . . . ?
C26 C27 C28 C29 -0.6(5) . . . . ?
C27 C28 C29 Ru1 -56.6(3) . . . . ?
C27 C28 C29 C30 -2.0(5) . . . . ?
C28 C29 C30 Ru1 -53.9(3) . . . . ?
C28 C29 C30 C25 2.8(5) . . . . ?
C30 C25 C26 Ru1 -54.3(3) . . . . ?
C30 C25 C26 C27 -1.7(5) . . . . ?
C31 C25 C26 Ru1 125.2(3) . . . . ?
C31 C25 C26 C27 177.9(3) . . . . ?
C31 C25 C30 Ru1 -124.6(3) . . . . ?
C31 C25 C30 C29 179.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.846
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.857(7)
2 0.143(7)

####################################################################### 
# 
# 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_jr-iii-185-sbf6
_database_code_depnum_ccdc_archive 'CCDC 2210245'
loop_
_audit_author_name
_audit_author_address
'Rosario Scopelliti'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-06-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cl P2 Ru, F6 Sb'
_chemical_formula_sum            'C43 H38 Cl F6 P2 Ru Sb'
_chemical_formula_weight         988.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43 H38 F6 P2 Cl1 Sb1 Ru1'
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3243(4)
_cell_length_b                   10.3143(3)
_cell_length_c                   30.4650(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.752(3)
_cell_angle_gamma                90
_cell_volume                     3816.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8869
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      29.2430
_cell_measurement_theta_min      3.3920
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0347
0 0 1 0.0212
-1 2 0 0.0447
-1 2 -1 0.0469
1 0 0 0.0655
-1 0 0 0.0775
-1 -2 -1 0.0903
1 -1 -1 0.0787
0 2 1 0.0505
-1 0 2 0.0579
-1 -2 2 0.0929
1 -1 -2 0.0741
-1 1 1 0.0360
-9 10 24 0.0272
0 -2 -1 0.0769
-7 0 42 0.0337
0 1 -2 0.0538
1 -13 19 0.0715

_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.056
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 0.0000 -1.0000 -0.0231 -0.0026 0.0040
0.0000 -0.0000 1.0000 0.0231 0.0026 -0.0040
-1.0000 2.0000 0.0001 -0.0356 0.0031 -0.1451
-1.0000 2.0000 -0.9999 -0.0587 0.0005 -0.1410
1.0000 0.0000 0.0000 0.0190 -0.0523 0.0177
-1.0000 -0.0000 -0.0000 -0.0190 0.0523 -0.0177
-1.0000 -2.0000 -1.0001 -0.0255 0.0989 0.1136
1.0000 -1.0000 -1.0000 0.0041 -0.0303 0.0854
-0.0000 2.0000 1.0001 0.0065 -0.0466 -0.1313
-1.0000 -0.0000 2.0000 0.0273 0.0574 -0.0258
-1.0000 -2.0000 1.9999 0.0439 0.1066 0.1015
1.0000 -1.0000 -2.0000 -0.0190 -0.0328 0.0894
-1.0000 1.0000 1.0000 -0.0041 0.0303 -0.0854
-9.3399 10.2313 23.5711 0.2833 0.2974 -0.9118
0.0000 -2.0000 -1.0001 -0.0065 0.0466 0.1313
-6.7055 0.0605 41.8478 0.8407 0.4568 -0.2910
-0.0000 1.0000 -2.0000 -0.0546 -0.0297 -0.0556
1.0938 -12.8988 18.9270 0.5659 0.3087 0.7645

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.599
_diffrn_reflns_theta_min         2.749
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  32.00   1.00   20.00    --  -11.81  29.00 -28.00   72
  2  ω    -44.00 -18.00   1.00   20.00    --  -11.81 -29.00 170.00   26
  3  ω     39.00  96.00   1.00   20.00    --   11.50 178.00 150.00   57
  4  ω     40.00  67.00   1.00   20.00    --   11.50 178.00  30.00   27
  5  ω    -24.00  21.00   1.00   20.00    --  -11.81  77.00-150.00   45
  6  ω    -40.00  21.00   1.00   20.00    --  -11.81  77.00   0.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0189690000
_diffrn_orient_matrix_UB_12      -0.0083088000
_diffrn_orient_matrix_UB_13      0.0231399000
_diffrn_orient_matrix_UB_21      -0.0523082000
_diffrn_orient_matrix_UB_22      -0.0245995000
_diffrn_orient_matrix_UB_23      0.0025689000
_diffrn_orient_matrix_UB_31      0.0177449000
_diffrn_orient_matrix_UB_32      -0.0636599000
_diffrn_orient_matrix_UB_33      -0.0040177000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\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                6469
_reflns_number_total             9225
_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 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.00018(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         9225
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      0.992
_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)+(0.0269P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Sb1 \\sim F1 \\sim F2 \\sim F3 \\sim F4 \\sim F5 \\sim F6 \\sim Sb2 \\sim F7
\\sim F8 \\sim F9 \\sim F10 \\sim F11 \\sim F12: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.04 within 2A
3. Rigid body (RIGU) restrains
 Sb1, F1, F2, F3, F4, F5, F6, Sb2, F7, F8, F9, F10, F11, F12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(Sb2)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=1-FVAR(1)
 Sof(Sb1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
Sb1 Sb 0.30020(11) 0.93931(11) 0.56110(3) 0.0338(2) Uani 0.833(4) 1 d . U P A 1
F1 F 0.4377(3) 0.8740(4) 0.55398(12) 0.0881(16) Uani 0.833(4) 1 d . U P A 1
F2 F 0.3676(3) 1.0424(4) 0.60795(13) 0.0549(11) Uani 0.833(4) 1 d . U P A 1
F3 F 0.2321(4) 0.8372(4) 0.51398(14) 0.0655(13) Uani 0.833(4) 1 d . U P A 1
F4 F 0.1627(4) 1.0051(4) 0.5673(2) 0.0462(12) Uani 0.833(4) 1 d . U P A 1
F5 F 0.3164(3) 1.0725(4) 0.52168(12) 0.0549(10) Uani 0.833(4) 1 d . U P A 1
F6 F 0.2839(5) 0.8059(3) 0.60112(14) 0.0818(14) Uani 0.833(4) 1 d . U P A 1
Sb2 Sb 0.2742(3) 0.8918(8) 0.56382(14) 0.0349(10) Uani 0.167(4) 1 d . U P A 2
F7 F 0.3762(18) 0.963(2) 0.6112(7) 0.072(5) Uani 0.167(4) 1 d . U P A 2
F8 F 0.3617(17) 0.7550(19) 0.5610(6) 0.068(4) Uani 0.167(4) 1 d . U P A 2
F9 F 0.1692(16) 0.8226(19) 0.5178(6) 0.042(4) Uani 0.167(4) 1 d . U P A 2
F10 F 0.190(2) 1.039(3) 0.5646(11) 0.049(4) Uani 0.167(4) 1 d . U P A 2
F11 F 0.3392(16) 0.977(2) 0.5182(6) 0.060(4) Uani 0.167(4) 1 d . U P A 2
F12 F 0.2064(16) 0.8162(16) 0.6060(5) 0.043(3) Uani 0.167(4) 1 d . U P A 2
Ru1 Ru 0.70702(2) 0.50343(3) 0.60390(2) 0.01728(9) Uani 1 1 d . . . . .
Cl1 Cl 0.75230(8) 0.30504(8) 0.64413(3) 0.0228(2) Uani 1 1 d . . . . .
P1 P 0.89167(8) 0.57901(8) 0.62142(3) 0.0179(2) Uani 1 1 d . . . . .
P2 P 0.64630(8) 0.57922(8) 0.66917(3) 0.0165(2) Uani 1 1 d . . . . .
C1 C 0.5962(3) 0.3751(4) 0.55139(13) 0.0274(9) Uani 1 1 d . . . . .
C2 C 0.6948(4) 0.4093(4) 0.53625(12) 0.0285(9) Uani 1 1 d . . . . .
H2 H 0.741210 0.343332 0.527953 0.034 Uiso 1 1 calc R U . . .
C3 C 0.7245(4) 0.5394(4) 0.53342(12) 0.0282(9) Uani 1 1 d . . . . .
H3 H 0.789277 0.561461 0.522063 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6584(3) 0.6389(4) 0.54740(12) 0.0262(9) Uani 1 1 d . . . . .
H4 H 0.677869 0.727460 0.545217 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5647(3) 0.6042(4) 0.56435(12) 0.0263(9) Uani 1 1 d . . . . .
H5 H 0.521697 0.669477 0.575206 0.032 Uiso 1 1 calc R U . . .
C6 C 0.5327(3) 0.4733(4) 0.56561(12) 0.0271(9) Uani 1 1 d . . . . .
H6 H 0.466931 0.451724 0.576314 0.033 Uiso 1 1 calc R U . . .
C7 C 0.5641(4) 0.2346(4) 0.55316(14) 0.0374(11) Uani 1 1 d . . . . .
H7A H 0.630401 0.181514 0.561242 0.056 Uiso 1 1 calc R U . . .
H7B H 0.524693 0.207608 0.523912 0.056 Uiso 1 1 calc R U . . .
H7C H 0.516190 0.223171 0.575485 0.056 Uiso 1 1 calc R U . . .
C8 C 0.9757(3) 0.5719(3) 0.67728(12) 0.0200(8) Uani 1 1 d . . . . .
C9 C 0.9741(3) 0.4578(3) 0.70149(13) 0.0252(9) Uani 1 1 d . . . . .
H9 H 0.924434 0.390221 0.690524 0.030 Uiso 1 1 calc R U . . .
C10 C 1.0452(3) 0.4426(4) 0.74173(13) 0.0289(9) Uani 1 1 d . . . . .
H10 H 1.044399 0.363954 0.757884 0.035 Uiso 1 1 calc R U . . .
C11 C 1.1163(3) 0.5390(4) 0.75837(13) 0.0303(10) Uani 1 1 d . . . . .
H11 H 1.163856 0.527876 0.786091 0.036 Uiso 1 1 calc R U . . .
C12 C 1.1186(3) 0.6526(4) 0.73473(13) 0.0298(10) Uani 1 1 d . . . . .
H12 H 1.167525 0.720217 0.746357 0.036 Uiso 1 1 calc R U . . .
C13 C 1.0495(3) 0.6689(3) 0.69379(12) 0.0226(8) Uani 1 1 d . . . . .
H13 H 1.052952 0.746450 0.677240 0.027 Uiso 1 1 calc R U . . .
C14 C 0.9870(3) 0.4919(3) 0.59151(12) 0.0202(8) Uani 1 1 d . . . . .
C15 C 0.9724(3) 0.3600(4) 0.58268(13) 0.0284(9) Uani 1 1 d . . . . .
H15 H 0.907613 0.317643 0.588215 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0523(4) 0.2906(4) 0.56586(14) 0.0352(10) Uani 1 1 d . . . . .
H16 H 1.042560 0.200156 0.560745 0.042 Uiso 1 1 calc R U . . .
C17 C 1.1449(3) 0.3499(4) 0.55647(13) 0.0313(10) Uani 1 1 d . . . . .
H17 H 1.198270 0.301690 0.544171 0.038 Uiso 1 1 calc R U . . .
C18 C 1.1601(3) 0.4817(4) 0.56518(12) 0.0272(9) Uani 1 1 d . . . . .
H18 H 1.224361 0.523605 0.558931 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0826(3) 0.5518(4) 0.58277(12) 0.0245(9) Uani 1 1 d . . . . .
H19 H 1.094250 0.641435 0.588994 0.029 Uiso 1 1 calc R U . . .
C20 C 0.8996(3) 0.7470(3) 0.60347(12) 0.0187(8) Uani 1 1 d . . . . .
C21 C 0.8790(3) 0.8469(3) 0.63163(13) 0.0242(9) Uani 1 1 d . . . . .
H21 H 0.869660 0.827957 0.661281 0.029 Uiso 1 1 calc R U . . .
C22 C 0.8721(3) 0.9750(3) 0.61648(14) 0.0296(10) Uani 1 1 d . . . . .
H22 H 0.859221 1.043075 0.635959 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8838(3) 1.0023(3) 0.57347(14) 0.0308(10) Uani 1 1 d . . . . .
H23 H 0.876446 1.089065 0.562945 0.037 Uiso 1 1 calc R U . . .
C24 C 0.9062(3) 0.9045(3) 0.54536(14) 0.0288(10) Uani 1 1 d . . . . .
H24 H 0.915771 0.924256 0.515810 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9146(3) 0.7775(3) 0.56032(12) 0.0228(8) Uani 1 1 d . . . . .
H25 H 0.930680 0.710518 0.541007 0.027 Uiso 1 1 calc R U . . .
C26 C 0.7199(3) 0.5430(3) 0.72545(11) 0.0174(8) Uani 1 1 d . . . . .
C27 C 0.6918(3) 0.4416(3) 0.75114(12) 0.0242(9) Uani 1 1 d . . . . .
H27 H 0.638223 0.380182 0.738308 0.029 Uiso 1 1 calc R U . . .
C28 C 0.7409(3) 0.4286(4) 0.79534(13) 0.0296(9) Uani 1 1 d . . . . .
H28 H 0.719112 0.360200 0.812834 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8216(3) 0.5149(4) 0.81406(13) 0.0293(9) Uani 1 1 d . . . . .
H29 H 0.855433 0.506140 0.844345 0.035 Uiso 1 1 calc R U . . .
C30 C 0.8527(3) 0.6144(4) 0.78818(13) 0.0272(9) Uani 1 1 d . . . . .
H30 H 0.909487 0.672616 0.800471 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8013(3) 0.6287(3) 0.74475(12) 0.0225(8) Uani 1 1 d . . . . .
H31 H 0.821861 0.698602 0.727570 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5083(3) 0.5110(3) 0.66829(11) 0.0181(8) Uani 1 1 d . . . . .
C33 C 0.4927(3) 0.3764(3) 0.66633(12) 0.0232(9) Uani 1 1 d . . . . .
H33 H 0.553890 0.320707 0.665788 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3891(3) 0.3241(3) 0.66517(13) 0.0254(9) Uani 1 1 d . . . . .
H34 H 0.379665 0.232625 0.664447 0.031 Uiso 1 1 calc R U . . .
C35 C 0.2988(3) 0.4042(4) 0.66507(13) 0.0309(10) Uani 1 1 d . . . . .
H35 H 0.227695 0.367927 0.664447 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3128(3) 0.5372(4) 0.66587(14) 0.0298(10) Uani 1 1 d . . . . .
H36 H 0.250837 0.592386 0.665307 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4164(3) 0.5906(3) 0.66750(12) 0.0230(8) Uani 1 1 d . . . . .
H37 H 0.425085 0.682162 0.668072 0.028 Uiso 1 1 calc R U . . .
C38 C 0.6239(3) 0.7536(3) 0.67515(12) 0.0185(8) Uani 1 1 d . . . . .
C39 C 0.5955(3) 0.8002(3) 0.71469(13) 0.0247(9) Uani 1 1 d . . . . .
H39 H 0.588499 0.741378 0.738043 0.030 Uiso 1 1 calc R U . . .
C40 C 0.5775(3) 0.9307(3) 0.72026(14) 0.0270(9) Uani 1 1 d . . . . .
H40 H 0.558226 0.961604 0.747290 0.032 Uiso 1 1 calc R U . . .
C41 C 0.5877(3) 1.0162(3) 0.68625(14) 0.0282(10) Uani 1 1 d . . . . .
H41 H 0.576256 1.106246 0.690065 0.034 Uiso 1 1 calc R U . . .
C42 C 0.6144(3) 0.9714(3) 0.64704(13) 0.0272(9) Uani 1 1 d . . . . .
H42 H 0.620227 1.030634 0.623668 0.033 Uiso 1 1 calc R U . . .
C43 C 0.6328(3) 0.8401(3) 0.64128(12) 0.0219(8) Uani 1 1 d . . . . .
H43 H 0.651574 0.809717 0.614084 0.026 Uiso 1 1 calc R U . . .


_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
Sb1 F1 1.871(4) . ?
Sb1 F2 1.859(3) . ?
Sb1 F3 1.862(4) . ?
Sb1 F4 1.864(5) . ?
Sb1 F5 1.858(3) . ?
Sb1 F6 1.872(4) . ?
Sb2 F7 1.894(19) . ?
Sb2 F8 1.786(17) . ?
Sb2 F9 1.879(18) . ?
Sb2 F10 1.85(3) . ?
Sb2 F11 1.93(2) . ?
Sb2 F12 1.823(19) . ?
Ru1 Cl1 2.4020(9) . ?
Ru1 P1 2.3790(10) . ?
Ru1 P2 2.3728(10) . ?
Ru1 C1 2.332(4) . ?
Ru1 C2 2.260(4) . ?
Ru1 C3 2.225(4) . ?
Ru1 C4 2.219(3) . ?
Ru1 C5 2.212(4) . ?
Ru1 C6 2.285(4) . ?
P1 C8 1.838(4) . ?
P1 C14 1.839(4) . ?
P1 C20 1.825(3) . ?
P2 C26 1.837(3) . ?
P2 C32 1.837(4) . ?
P2 C38 1.834(3) . ?
C1 C2 1.416(6) . ?
C1 C6 1.393(6) . ?
C1 C7 1.506(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.409(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.391(5) . ?
C8 C13 1.388(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.396(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(5) . ?
C14 C19 1.394(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(5) . ?
C20 C25 1.394(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 C31 1.391(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.401(5) . ?
C32 C37 1.396(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.395(5) . ?
C38 C43 1.382(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.379(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(5) . ?
C43 H43 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Sb1 F6 90.6(2) . . ?
F2 Sb1 F1 89.94(18) . . ?
F2 Sb1 F3 179.57(18) . . ?
F2 Sb1 F4 90.6(2) . . ?
F2 Sb1 F6 90.22(17) . . ?
F3 Sb1 F1 90.31(19) . . ?
F3 Sb1 F4 89.1(2) . . ?
F3 Sb1 F6 90.13(19) . . ?
F4 Sb1 F1 179.1(2) . . ?
F4 Sb1 F6 90.1(2) . . ?
F5 Sb1 F1 89.6(2) . . ?
F5 Sb1 F2 89.44(17) . . ?
F5 Sb1 F3 90.21(18) . . ?
F5 Sb1 F4 89.69(19) . . ?
F5 Sb1 F6 179.62(19) . . ?
F7 Sb2 F11 94.0(9) . . ?
F8 Sb2 F7 90.8(10) . . ?
F8 Sb2 F9 90.5(9) . . ?
F8 Sb2 F10 176.1(12) . . ?
F8 Sb2 F11 89.8(10) . . ?
F8 Sb2 F12 92.8(10) . . ?
F9 Sb2 F7 178.1(10) . . ?
F9 Sb2 F11 87.3(8) . . ?
F10 Sb2 F7 88.5(12) . . ?
F10 Sb2 F9 90.3(12) . . ?
F10 Sb2 F11 86.4(10) . . ?
F12 Sb2 F7 87.2(9) . . ?
F12 Sb2 F9 91.4(8) . . ?
F12 Sb2 F10 91.0(10) . . ?
F12 Sb2 F11 177.1(8) . . ?
P1 Ru1 Cl1 91.94(3) . . ?
P2 Ru1 Cl1 86.10(3) . . ?
P2 Ru1 P1 97.44(3) . . ?
C1 Ru1 Cl1 85.70(9) . . ?
C1 Ru1 P1 140.07(12) . . ?
C1 Ru1 P2 122.06(12) . . ?
C2 Ru1 Cl1 94.20(10) . . ?
C2 Ru1 P1 104.98(12) . . ?
C2 Ru1 P2 157.54(11) . . ?
C2 Ru1 C1 35.89(15) . . ?
C2 Ru1 C6 64.20(15) . . ?
C3 Ru1 Cl1 125.63(10) . . ?
C3 Ru1 P1 85.22(11) . . ?
C3 Ru1 P2 148.17(10) . . ?
C3 Ru1 C1 64.78(14) . . ?
C3 Ru1 C2 36.29(13) . . ?
C3 Ru1 C6 76.49(15) . . ?
C4 Ru1 Cl1 160.23(10) . . ?
C4 Ru1 P1 95.17(11) . . ?
C4 Ru1 P2 111.14(11) . . ?
C4 Ru1 C1 77.02(13) . . ?
C4 Ru1 C2 66.14(14) . . ?
C4 Ru1 C3 37.25(14) . . ?
C4 Ru1 C6 65.33(14) . . ?
C5 Ru1 Cl1 140.58(11) . . ?
C5 Ru1 P1 127.48(11) . . ?
C5 Ru1 P2 88.17(11) . . ?
C5 Ru1 C1 64.83(14) . . ?
C5 Ru1 C2 77.36(15) . . ?
C5 Ru1 C3 66.01(15) . . ?
C5 Ru1 C4 36.55(15) . . ?
C5 Ru1 C6 36.46(13) . . ?
C6 Ru1 Cl1 105.17(10) . . ?
C6 Ru1 P1 160.02(10) . . ?
C6 Ru1 P2 94.00(11) . . ?
C6 Ru1 C1 35.11(14) . . ?
C8 P1 Ru1 124.20(13) . . ?
C8 P1 C14 97.60(16) . . ?
C14 P1 Ru1 113.34(12) . . ?
C20 P1 Ru1 109.97(12) . . ?
C20 P1 C8 105.38(16) . . ?
C20 P1 C14 104.15(17) . . ?
C26 P2 Ru1 122.64(12) . . ?
C26 P2 C32 104.20(16) . . ?
C32 P2 Ru1 106.52(11) . . ?
C38 P2 Ru1 118.73(13) . . ?
C38 P2 C26 99.53(15) . . ?
C38 P2 C32 102.86(16) . . ?
C2 C1 Ru1 69.3(2) . . ?
C2 C1 C7 119.8(4) . . ?
C6 C1 Ru1 70.6(2) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 121.6(4) . . ?
C7 C1 Ru1 130.5(3) . . ?
Ru1 C2 H2 126.9 . . ?
C1 C2 Ru1 74.8(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 Ru1 70.5(2) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
Ru1 C3 H3 128.0 . . ?
C2 C3 Ru1 73.2(2) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 Ru1 71.1(2) . . ?
C4 C3 H3 119.8 . . ?
Ru1 C4 H4 128.4 . . ?
C3 C4 Ru1 71.6(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 Ru1 71.5(2) . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
Ru1 C5 H5 125.5 . . ?
C4 C5 Ru1 72.0(2) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 Ru1 74.6(2) . . ?
C6 C5 H5 119.6 . . ?
Ru1 C6 H6 129.8 . . ?
C1 C6 Ru1 74.3(2) . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 Ru1 68.9(2) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 117.9(3) . . ?
C13 C8 P1 122.6(3) . . ?
C13 C8 C9 119.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.0(3) . . ?
C8 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 P1 120.0(3) . . ?
C15 C14 C19 118.8(3) . . ?
C19 C14 P1 120.6(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.1(4) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C21 C20 P1 119.6(3) . . ?
C21 C20 C25 118.8(3) . . ?
C25 C20 P1 121.3(3) . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.1 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C27 C26 P2 123.3(3) . . ?
C27 C26 C31 118.2(3) . . ?
C31 C26 P2 118.2(3) . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(4) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.3(4) . . ?
C30 C29 H29 120.3 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 119.3 . . ?
C30 C31 C26 121.3(4) . . ?
C30 C31 H31 119.3 . . ?
C33 C32 P2 120.0(3) . . ?
C37 C32 P2 121.4(3) . . ?
C37 C32 C33 118.6(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 119.2(3) . . ?
C43 C38 P2 121.7(3) . . ?
C43 C38 C39 119.1(3) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(4) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 119.9(4) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?

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 C8 C9 44.6(3) . . . . ?
Ru1 P1 C8 C13 -143.2(3) . . . . ?
Ru1 P1 C14 C15 -35.3(3) . . . . ?
Ru1 P1 C14 C19 153.5(3) . . . . ?
Ru1 P1 C20 C21 86.2(3) . . . . ?
Ru1 P1 C20 C25 -87.1(3) . . . . ?
Ru1 P2 C26 C27 -95.9(3) . . . . ?
Ru1 P2 C26 C31 90.1(3) . . . . ?
Ru1 P2 C32 C33 57.7(3) . . . . ?
Ru1 P2 C32 C37 -119.4(3) . . . . ?
Ru1 P2 C38 C39 -175.6(3) . . . . ?
Ru1 P2 C38 C43 5.3(3) . . . . ?
Ru1 C1 C2 C3 -55.9(3) . . . . ?
Ru1 C1 C6 C5 52.8(3) . . . . ?
Ru1 C2 C3 C4 -55.3(3) . . . . ?
Ru1 C3 C4 C5 -55.6(3) . . . . ?
Ru1 C4 C5 C6 -58.8(3) . . . . ?
Ru1 C5 C6 C1 -55.3(3) . . . . ?
P1 C8 C9 C10 173.0(3) . . . . ?
P1 C8 C13 C12 -173.9(3) . . . . ?
P1 C14 C15 C16 -171.0(3) . . . . ?
P1 C14 C19 C18 172.2(3) . . . . ?
P1 C20 C21 C22 -172.5(3) . . . . ?
P1 C20 C25 C24 171.6(3) . . . . ?
P2 C26 C27 C28 -171.8(3) . . . . ?
P2 C26 C31 C30 174.0(3) . . . . ?
P2 C32 C33 C34 -179.3(3) . . . . ?
P2 C32 C37 C36 178.6(3) . . . . ?
P2 C38 C39 C40 -179.7(3) . . . . ?
P2 C38 C43 C42 179.5(3) . . . . ?
C1 C2 C3 Ru1 57.9(3) . . . . ?
C1 C2 C3 C4 2.6(5) . . . . ?
C2 C1 C6 Ru1 -51.8(3) . . . . ?
C2 C1 C6 C5 1.0(5) . . . . ?
C2 C3 C4 Ru1 56.3(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C4 C5 Ru1 55.7(3) . . . . ?
C3 C4 C5 C6 -3.1(5) . . . . ?
C4 C5 C6 Ru1 57.5(3) . . . . ?
C4 C5 C6 C1 2.3(5) . . . . ?
C6 C1 C2 Ru1 52.4(3) . . . . ?
C6 C1 C2 C3 -3.4(5) . . . . ?
C7 C1 C2 Ru1 -125.7(3) . . . . ?
C7 C1 C2 C3 178.5(3) . . . . ?
C7 C1 C6 Ru1 126.2(3) . . . . ?
C7 C1 C6 C5 179.1(3) . . . . ?
C8 P1 C14 C15 97.2(3) . . . . ?
C8 P1 C14 C19 -74.1(3) . . . . ?
C8 P1 C20 C21 -49.9(3) . . . . ?
C8 P1 C20 C25 136.8(3) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C8 C13 C12 -1.8(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C8 1.8(6) . . . . ?
C13 C8 C9 C10 0.4(6) . . . . ?
C14 P1 C8 C9 -80.4(3) . . . . ?
C14 P1 C8 C13 91.8(3) . . . . ?
C14 P1 C20 C21 -152.1(3) . . . . ?
C14 P1 C20 C25 34.6(3) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C15 C14 C19 C18 0.9(5) . . . . ?
C15 C16 C17 C18 1.7(6) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C14 -0.9(6) . . . . ?
C19 C14 C15 C16 0.5(6) . . . . ?
C20 P1 C8 C9 172.5(3) . . . . ?
C20 P1 C8 C13 -15.2(4) . . . . ?
C20 P1 C14 C15 -154.8(3) . . . . ?
C20 P1 C14 C19 34.0(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C20 C25 C24 -1.7(5) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C22 C23 C24 C25 1.4(6) . . . . ?
C23 C24 C25 C20 0.6(6) . . . . ?
C25 C20 C21 C22 0.9(5) . . . . ?
C26 P2 C32 C33 -73.3(3) . . . . ?
C26 P2 C32 C37 109.7(3) . . . . ?
C26 P2 C38 C39 -39.9(3) . . . . ?
C26 P2 C38 C43 141.0(3) . . . . ?
C26 C27 C28 C29 -2.1(6) . . . . ?
C27 C26 C31 C30 -0.3(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 1.8(6) . . . . ?
C29 C30 C31 C26 -1.7(6) . . . . ?
C31 C26 C27 C28 2.2(6) . . . . ?
C32 P2 C26 C27 24.8(3) . . . . ?
C32 P2 C26 C31 -149.2(3) . . . . ?
C32 P2 C38 C39 67.1(3) . . . . ?
C32 P2 C38 C43 -112.0(3) . . . . ?
C32 C33 C34 C35 1.3(6) . . . . ?
C33 C32 C37 C36 1.5(5) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C34 C35 C36 C37 -1.0(6) . . . . ?
C35 C36 C37 C32 0.1(6) . . . . ?
C37 C32 C33 C34 -2.2(5) . . . . ?
C38 P2 C26 C27 130.7(3) . . . . ?
C38 P2 C26 C31 -43.2(3) . . . . ?
C38 P2 C32 C33 -176.7(3) . . . . ?
C38 P2 C32 C37 6.2(3) . . . . ?
C38 C39 C40 C41 0.0(6) . . . . ?
C39 C38 C43 C42 0.4(5) . . . . ?
C39 C40 C41 C42 0.7(6) . . . . ?
C40 C41 C42 C43 -0.9(6) . . . . ?
C41 C42 C43 C38 0.3(6) . . . . ?
C43 C38 C39 C40 -0.6(6) . . . . ?

_olex2_date_sample_data_collection 2022-06-03
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.184
_oxdiff_exptl_absorpt_empirical_full_min 0.210
####################################################################### 
# 
# 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_jr-iii-185-bph4
_database_code_depnum_ccdc_archive 'CCDC 2202259'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;EPFL
Switzerland
;
_audit_update_record             
;
2022-08-18 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;
_audit_creation_date             2022-08-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H38 Cl P2 Ru, C24 H20 B'
_chemical_formula_sum            'C67 H58 B Cl P2 Ru'
_chemical_formula_weight         1072.40
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C67 H58 B Cl P2 Ru'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.47706(6)
_cell_length_b                   16.55786(10)
_cell_length_c                   15.24231(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.9266(5)
_cell_angle_gamma                90
_cell_volume                     2612.17(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    35211
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      75.8430
_cell_measurement_theta_min      2.9340
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.703
_exptl_absorpt_coefficient_mu    3.798
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.65a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0096
0 0 -1 0.0170
-1 0 0 0.0137
1 0 0 0.0137
0 -1 0 0.0570
0 1 0 0.0399
-1 0 2 0.0094
1 0 -2 0.0200

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0000 0.0000 1.0000 0.0004 -0.1012 0.0153
-0.0000 -0.0000 -1.0000 -0.0004 0.1012 -0.0153
-1.0000 -0.0000 0.0000 -0.0183 0.0446 0.1408
1.0000 0.0000 -0.0000 0.0183 -0.0446 -0.1408
0.0000 -1.0000 0.0000 -0.0923 -0.0020 -0.0113
-0.0000 1.0000 -0.0000 0.0923 0.0020 0.0113
-1.0000 0.0000 2.0000 -0.0176 -0.1577 0.1714
1.0000 -0.0000 -2.0000 0.0176 0.1577 -0.1714

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.069
_diffrn_reflns_theta_min         2.935
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00 -39.00   0.50    0.30    --  -81.00 138.00 133.89   50
  2  ω    -94.00 -69.00   0.50    0.30    --  -62.09 156.00  19.00   50
  3  ω   -105.00 -80.00   0.50    0.30    --  -75.91 156.00  19.00   50
  4  ω   -106.00 -81.00   0.50    0.30    --  -76.75 156.00  19.00   50
  5  ω   -120.00 -84.00   0.50    0.30    --  -81.00 139.00  -7.25   72
  6  ω   -119.00 -94.00   0.50    0.30    --  -81.00 138.00  66.35   50
  7  ω   -119.00 -85.00   0.50    0.30    --  -81.00 138.00 133.89   68
  8  ω    -62.00 -37.00   0.50    0.30    --  -81.00 138.00  66.35   50
  9  ω    -67.00 -42.00   0.50    0.30    --  -75.91 120.00-136.00   50
 10  ω   -117.00 -76.00   0.50    0.30    --  -81.00 135.00-173.03   82
 11  ω   -118.00 -91.00   0.50    0.30    --  -81.00 136.00-158.86   54
 12  ω    -99.00 -63.00   0.50    0.30    --  -81.00 118.00-101.92   72
 13  ω    -87.00 -18.00   0.50    0.30    --  -62.09 120.00-136.00  138
 14  ω    -99.00 -74.00   0.50    0.30    --  -62.09   0.00-180.00   50
 15  ω    -73.00 -40.00   0.50    0.30    --  -76.75 111.00  30.00   66
 16  ω   -113.00 -74.00   0.50    0.30    --  -75.91   0.00 150.00   78
 17  ω   -104.00 -75.00   0.50    0.30    --  -72.00 -73.00  41.68   58
 18  ω   -102.00 -67.00   0.50    0.30    --  -60.00 -59.00  51.81   70
 19  ω   -116.00 -90.00   0.50    0.30    --  -81.00 -57.00  85.84   52
 20  ω   -114.00 -88.00   0.50    0.30    --  -80.00 -57.00 122.88   52
 21  ω   -124.00 -89.00   0.50    0.30    --  -81.00 -57.00 116.87   70
 22  ω   -116.00 -81.00   0.50    0.30    --  -72.00 -49.00 160.53   70
 23  ω   -122.00 -97.00   0.50    0.30    --  -81.00 -52.00  13.65   50
 24  ω   -121.00 -90.00   0.50    0.30    --  -81.00 -70.00   2.49   62
 25  ω   -108.00 -74.00   0.50    0.30    --  -64.00 -58.00 -61.06   68
 26  ω   -120.00 -94.00   0.50    0.30    --  -81.00 -45.00-145.07   52
 27  ω   -117.00 -80.00   0.50    0.30    --  -81.00 -85.00 -34.87   74
 28  ω   -107.00 -82.00   0.50    0.30    --  -75.91-156.00 -16.00   50
 29  ω    -98.00 -67.00   0.50    0.30    --  -62.09-156.00 -16.00   62
 30  ω     62.00  88.00   0.50    0.30    --   59.54-156.00 -16.00   52
 31  ω     79.00 112.00   0.50    0.30    --   73.46-156.00 -16.00   66
 32  ω     61.00  86.00   0.50    0.30    --   79.82-156.00 -16.00   50
 33  ω     87.00 121.00   0.50    0.30    --   83.00-138.00  27.65   68
 34  ω     64.00 116.00   0.50    0.30    --   83.00-130.00  60.22  104
 35  ω     40.00  72.00   0.50    0.30    --   79.82-111.00   0.00   64
 36  ω     60.00  86.00   0.50    0.30    --   79.82-120.00 139.00   52
 37  ω     40.00  65.00   0.50    0.30    --   73.46-120.00 139.00   50
 38  ω     43.00  68.00   0.50    0.30    --   59.54-120.00 139.00   50
 39  ω     73.00  99.00   0.50    0.30    --   79.82-111.00  90.00   52
 40  ω     71.00 100.00   0.50    0.30    --   79.82-111.00  60.00   58
 41  ω     75.00 100.00   0.50    0.30    --   79.82-111.00 -60.00   50
 42  ω     39.00  98.00   0.50    0.30    --   79.82-111.00-120.00  118
 43  ω     41.00  94.00   0.50    0.30    --   79.82-111.00-180.00  106
 44  ω     45.00  77.00   0.50    0.30    --   79.82 -95.00-120.00   64
 45  ω     39.00  66.00   0.50    0.30    --   79.82-111.00 -60.00   54
 46  ω     40.00  71.00   0.50    0.30    --   79.82 -95.00 -90.00   62
 47  ω     40.00  67.00   0.50    0.30    --   79.82 -95.00-150.00   54
 48  ω     41.00  86.00   0.50    0.30    --   79.82 -95.00-180.00   90
 49  ω     40.00  65.00   0.50    0.30    --   79.82 -95.00 -30.00   50
 50  ω     41.00  68.00   0.50    0.30    --   79.82 -95.00 -60.00   54
 51  ω     56.00  90.00   0.50    0.30    --   83.00-107.00   9.37   68
 52  ω     43.00 103.00   0.50    0.30    --   83.00-110.00 144.05  120
 53  ω     40.00  65.00   0.50    0.30    --   79.82 -95.00 150.00   50
 54  ω     46.00  74.00   0.50    0.30    --   83.00 -62.00 148.46   56
 55  ω     43.00  86.00   0.50    0.30    --   79.82 -95.00  90.00   86
 56  ω     22.00  62.00   0.50    0.30    --   59.54 -95.00-180.00   80
 57  ω     43.00 113.00   0.50    0.30    --   79.82   0.00   0.00  140
 58  ω     55.00  91.00   0.50    0.30    --   48.00  62.00-132.85   72
 59  ω     50.00  80.00   0.50    0.30    --   44.00  71.00 -40.83   60
 60  ω     61.00  86.00   0.50    0.30    --   52.00  65.00  -6.50   50
 61  ω     92.00 126.00   0.50    0.30    --   83.00  53.00 -23.78   68
 62  ω     82.00 128.00   0.50    0.30    --   79.82  30.00 -90.00   92
 63  ω     86.00 126.00   0.50    0.30    --   79.82  30.00  60.00   80
 64  ω     69.00 131.00   0.50    0.30    --   83.00  24.00 145.61  124
 65  ω     89.00 114.00   0.50    0.30    --   83.00  67.00 164.53   50
 66  ω     81.00 107.00   0.50    0.30    --   79.82  30.00 120.00   52
 67  ω     47.00 115.00   0.50    0.30    --   83.00   8.00  33.65  136
 68  ω     56.00 116.00   0.50    0.30    --   79.82   0.00-120.00  120
 69  ω     66.00  92.00   0.50    0.30    --   79.82   0.00-180.00   52
 70  ω     65.00 122.00   0.50    0.30    --   83.00  23.00-120.99  114
 71  ω     88.00 113.00   0.50    0.30    --   79.82 156.00  19.00   50
 72  ω     72.00  98.00   0.50    0.30    --   79.82 178.00 -30.00   52
 73  ω     61.00  86.00   0.50    0.30    --   73.46 156.00  19.00   50
 74  ω     53.00  85.00   0.50    0.30    --   79.82 178.00  60.00   64
 75  ω     60.00  86.00   0.50    0.30    --   79.82 178.00 120.00   52
 76  ω     67.00 120.00   0.50    0.30    --   79.82 178.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0182692000
_diffrn_orient_matrix_UB_12      0.0923308000
_diffrn_orient_matrix_UB_13      0.0003538000
_diffrn_orient_matrix_UB_21      -0.0446419000
_diffrn_orient_matrix_UB_22      0.0020315000
_diffrn_orient_matrix_UB_23      -0.1011767000
_diffrn_orient_matrix_UB_31      -0.1407939000
_diffrn_orient_matrix_UB_32      0.0113243000
_diffrn_orient_matrix_UB_33      0.0152902000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.971
_reflns_number_gt                10430
_reflns_number_total             10685
_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 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 4835 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0220(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.044
_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)+(0.0201P)²+0.5962P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0428
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 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), C41(H41), C42(H42), C45(H45), C46(H46), C47(H47), C48(H48),
 C49(H49), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67)
2.b Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.70781(2) 0.51042(2) 0.76692(2) 0.01356(4) Uani 1 1 d . . . . .
Cl1 Cl 0.91479(5) 0.46432(3) 0.83749(4) 0.01878(12) Uani 1 1 d . . . . .
P1 P 0.61821(5) 0.44583(4) 0.88152(4) 0.01447(11) Uani 1 1 d . . . . .
P2 P 0.75267(5) 0.63808(4) 0.83672(4) 0.01477(12) Uani 1 1 d . . . . .
C1 C 0.4574(2) 0.47678(15) 0.89996(16) 0.0171(5) Uani 1 1 d . . . . .
C2 C 0.3959(2) 0.54269(16) 0.85686(17) 0.0206(5) Uani 1 1 d . . . . .
H2 H 0.435724 0.571596 0.814526 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2748(2) 0.56698(18) 0.87556(19) 0.0277(6) Uani 1 1 d . . . . .
H3 H 0.233192 0.612953 0.846785 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2164(2) 0.5243(2) 0.93547(18) 0.0304(7) Uani 1 1 d . . . . .
H4 H 0.134732 0.541190 0.948489 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2754(2) 0.45685(19) 0.97700(18) 0.0284(6) Uani 1 1 d . . . . .
H5 H 0.232715 0.426465 1.016693 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3966(2) 0.43341(17) 0.96092(17) 0.0227(5) Uani 1 1 d . . . . .
H6 H 0.438338 0.388134 0.991072 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5950(3) 0.33894(16) 0.84994(18) 0.0181(5) Uani 1 1 d . . . . .
C8 C 0.4709(2) 0.30644(16) 0.82795(18) 0.0243(5) Uani 1 1 d . . . . .
H8 H 0.397501 0.338694 0.833391 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4543(3) 0.22728(19) 0.7982(2) 0.0356(7) Uani 1 1 d . . . . .
H9 H 0.369524 0.205853 0.783654 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5588(3) 0.17959(18) 0.7895(2) 0.0384(7) Uani 1 1 d . . . . .
H10 H 0.546825 0.125418 0.769377 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6818(3) 0.21149(17) 0.8105(2) 0.0343(7) Uani 1 1 d . . . . .
H11 H 0.754728 0.178746 0.805272 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6998(3) 0.29042(16) 0.83902(19) 0.0260(6) Uani 1 1 d . . . . .
H12 H 0.784783 0.311866 0.851335 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7055(2) 0.44467(15) 0.99585(16) 0.0188(5) Uani 1 1 d . . . . .
C14 C 0.8172(2) 0.39800(16) 1.02083(17) 0.0222(5) Uani 1 1 d . . . . .
H14 H 0.846779 0.363217 0.978671 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8848(3) 0.40226(18) 1.10666(18) 0.0272(6) Uani 1 1 d . . . . .
H15 H 0.960946 0.371003 1.122477 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8419(3) 0.45183(18) 1.16938(18) 0.0289(6) Uani 1 1 d . . . . .
H16 H 0.888003 0.454187 1.228137 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7313(2) 0.4980(2) 1.14584(17) 0.0293(7) Uani 1 1 d . . . . .
H17 H 0.701068 0.531697 1.188702 0.035 Uiso 1 1 calc R U . . .
C18 C 0.6644(2) 0.49493(15) 1.05934(16) 0.0219(6) Uani 1 1 d . . . . .
H18 H 0.589804 0.527546 1.043453 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6063(3) 0.69521(17) 0.84657(18) 0.0186(5) Uani 1 1 d . . . . .
C20 C 0.5653(2) 0.70046(16) 0.92973(17) 0.0218(5) Uani 1 1 d . . . . .
H20 H 0.618237 0.679280 0.980818 0.026 Uiso 1 1 calc R U . . .
C21 C 0.4482(3) 0.73637(17) 0.93790(19) 0.0282(6) Uani 1 1 d . . . . .
H21 H 0.420818 0.739376 0.994376 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3712(3) 0.76782(18) 0.8638(2) 0.0323(7) Uani 1 1 d . . . . .
H22 H 0.291231 0.792732 0.869646 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4103(3) 0.76309(17) 0.7812(2) 0.0281(6) Uani 1 1 d . . . . .
H23 H 0.357277 0.785015 0.730581 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5266(2) 0.72646(16) 0.77217(17) 0.0212(5) Uani 1 1 d . . . . .
H24 H 0.552260 0.722575 0.715217 0.025 Uiso 1 1 calc R U . . .
C25 C 0.8464(2) 0.69947(15) 0.76906(15) 0.0173(5) Uani 1 1 d . . . . .
C26 C 0.9620(2) 0.66566(15) 0.75158(17) 0.0208(5) Uani 1 1 d . . . . .
H26 H 0.984933 0.612377 0.771127 0.025 Uiso 1 1 calc R U . . .
C27 C 1.0434(3) 0.70928(16) 0.70597(18) 0.0247(5) Uani 1 1 d . . . . .
H27 H 1.122398 0.686209 0.695018 0.030 Uiso 1 1 calc R U . . .
C28 C 1.0094(3) 0.78695(17) 0.67616(19) 0.0285(6) Uani 1 1 d . . . . .
H28 H 1.064576 0.816586 0.644045 0.034 Uiso 1 1 calc R U . . .
C29 C 0.8955(3) 0.82086(17) 0.69326(18) 0.0265(6) Uani 1 1 d . . . . .
H29 H 0.872311 0.873813 0.672691 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8146(2) 0.77789(16) 0.74046(17) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.737388 0.802058 0.753272 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8479(2) 0.65956(15) 0.94632(16) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.9063(2) 0.60202(16) 1.00472(16) 0.0197(5) Uani 1 1 d . . . . .
H32 H 0.902838 0.546691 0.988023 0.024 Uiso 1 1 calc R U . . .
C33 C 0.9704(2) 0.62482(17) 1.08819(17) 0.0253(6) Uani 1 1 d . . . . .
H33 H 1.011002 0.584922 1.127807 0.030 Uiso 1 1 calc R U . . .
C34 C 0.9753(2) 0.70492(18) 1.11363(17) 0.0270(6) Uani 1 1 d . . . . .
H34 H 1.015837 0.719800 1.171478 0.032 Uiso 1 1 calc R U . . .
C35 C 0.9206(3) 0.76374(17) 1.05430(19) 0.0279(6) Uani 1 1 d . . . . .
H35 H 0.925667 0.819087 1.070904 0.033 Uiso 1 1 calc R U . . .
C36 C 0.8586(3) 0.74134(16) 0.97088(18) 0.0251(6) Uani 1 1 d . . . . .
H36 H 0.823036 0.781667 0.929910 0.030 Uiso 1 1 calc R U . . .
C37 C 0.7489(3) 0.43739(18) 0.64435(16) 0.0245(6) Uani 1 1 d . . . . .
C38 C 0.7719(2) 0.5213(2) 0.63210(15) 0.0249(6) Uani 1 1 d . . . . .
H38 H 0.854181 0.538741 0.620752 0.030 Uiso 1 1 calc R U . . .
C39 C 0.6743(3) 0.57817(18) 0.63666(16) 0.0242(6) Uani 1 1 d . . . . .
H39 H 0.689097 0.633453 0.624961 0.029 Uiso 1 1 calc R U . . .
C40 C 0.5532(3) 0.55375(18) 0.65867(17) 0.0231(6) Uani 1 1 d . . . . .
H40 H 0.487223 0.592346 0.662712 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5328(3) 0.47203(18) 0.67426(17) 0.0214(6) Uani 1 1 d . . . . .
H41 H 0.453786 0.455264 0.691829 0.026 Uiso 1 1 calc R U . . .
C42 C 0.6286(2) 0.41377(17) 0.66417(16) 0.0211(5) Uani 1 1 d . . . . .
H42 H 0.610742 0.358063 0.670964 0.025 Uiso 1 1 calc R U . . .
C43 C 0.8525(3) 0.3764(2) 0.6377(2) 0.0356(7) Uani 1 1 d . . . . .
H43A H 0.923967 0.384471 0.686538 0.053 Uiso 1 1 calc R U . . .
H43B H 0.884078 0.382973 0.580858 0.053 Uiso 1 1 calc R U . . .
H43C H 0.817162 0.321932 0.641262 0.053 Uiso 1 1 calc R U . . .
C44 C 0.2817(2) 0.51277(19) 0.36309(13) 0.0177(4) Uani 1 1 d . . . . .
C45 C 0.2187(2) 0.5181(2) 0.27549(15) 0.0218(5) Uani 1 1 d . . . . .
H45 H 0.134797 0.541271 0.264840 0.026 Uiso 1 1 calc R U . . .
C46 C 0.2729(3) 0.49098(15) 0.20317(17) 0.0275(6) Uani 1 1 d . . . . .
H46 H 0.226183 0.496066 0.144815 0.033 Uiso 1 1 calc R U . . .
C47 C 0.3954(3) 0.45643(16) 0.21618(18) 0.0282(6) Uani 1 1 d . . . . .
H47 H 0.433133 0.437701 0.167135 0.034 Uiso 1 1 calc R U . . .
C48 C 0.4613(3) 0.44987(16) 0.30162(19) 0.0260(6) Uani 1 1 d . . . . .
H48 H 0.545195 0.426654 0.311611 0.031 Uiso 1 1 calc R U . . .
C49 C 0.4053(2) 0.47707(16) 0.37317(18) 0.0226(5) Uani 1 1 d . . . . .
H49 H 0.452395 0.471368 0.431329 0.027 Uiso 1 1 calc R U . . .
C50 C 0.2940(2) 0.63579(15) 0.47761(15) 0.0193(5) Uani 1 1 d . . . . .
C51 C 0.4209(3) 0.65252(17) 0.46412(18) 0.0258(6) Uani 1 1 d . . . . .
H51 H 0.465355 0.613204 0.434939 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4842(3) 0.72372(19) 0.4914(2) 0.0330(6) Uani 1 1 d . . . . .
H52 H 0.570394 0.731814 0.480980 0.040 Uiso 1 1 calc R U . . .
C53 C 0.4238(3) 0.78315(18) 0.5336(2) 0.0348(7) Uani 1 1 d . . . . .
H53 H 0.467361 0.831867 0.552693 0.042 Uiso 1 1 calc R U . . .
C54 C 0.2979(3) 0.76966(17) 0.54726(19) 0.0302(6) Uani 1 1 d . . . . .
H54 H 0.254032 0.809890 0.575532 0.036 Uiso 1 1 calc R U . . .
C55 C 0.2348(3) 0.69760(16) 0.51996(17) 0.0242(5) Uani 1 1 d . . . . .
H55 H 0.148586 0.690071 0.530423 0.029 Uiso 1 1 calc R U . . .
C56 C 0.0631(2) 0.56433(15) 0.41710(15) 0.0184(5) Uani 1 1 d . . . . .
C57 C 0.0128(3) 0.63263(16) 0.37017(17) 0.0247(5) Uani 1 1 d . . . . .
H57 H 0.071369 0.672135 0.354966 0.030 Uiso 1 1 calc R U . . .
C58 C -0.1195(3) 0.64570(18) 0.34448(18) 0.0299(6) Uani 1 1 d . . . . .
H58 H -0.148944 0.693263 0.312785 0.036 Uiso 1 1 calc R U . . .
C59 C -0.2078(3) 0.58914(19) 0.36532(18) 0.0300(6) Uani 1 1 d . . . . .
H59 H -0.297986 0.597906 0.349289 0.036 Uiso 1 1 calc R U . . .
C60 C -0.1619(2) 0.5199(2) 0.40979(16) 0.0279(6) Uani 1 1 d . . . . .
H60 H -0.221111 0.480132 0.423501 0.033 Uiso 1 1 calc R U . . .
C61 C -0.0295(2) 0.5077(2) 0.43482(14) 0.0227(4) Uani 1 1 d . . . . .
H61 H -0.000890 0.459297 0.465026 0.027 Uiso 1 1 calc R U . . .
C62 C 0.2333(2) 0.48689(14) 0.53200(16) 0.0169(5) Uani 1 1 d . . . . .
C63 C 0.2573(2) 0.40379(16) 0.52640(17) 0.0219(5) Uani 1 1 d . . . . .
H63 H 0.284068 0.383252 0.473984 0.026 Uiso 1 1 calc R U . . .
C64 C 0.2433(3) 0.35024(16) 0.59488(18) 0.0266(6) Uani 1 1 d . . . . .
H64 H 0.260063 0.294380 0.588154 0.032 Uiso 1 1 calc R U . . .
C65 C 0.2051(2) 0.37774(17) 0.67256(17) 0.0232(5) Uani 1 1 d . . . . .
H65 H 0.194442 0.341245 0.718972 0.028 Uiso 1 1 calc R U . . .
C66 C 0.1826(2) 0.45978(17) 0.68123(16) 0.0222(5) Uani 1 1 d . . . . .
H66 H 0.156839 0.479942 0.734132 0.027 Uiso 1 1 calc R U . . .
C67 C 0.19786(19) 0.5123(2) 0.61277(14) 0.0208(4) Uani 1 1 d . . . . .
H67 H 0.183631 0.568327 0.620911 0.025 Uiso 1 1 calc R U . . .
B1 B 0.2201(3) 0.54971(17) 0.44710(18) 0.0170(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.3913(6) . ?
Ru1 P1 2.3632(6) . ?
Ru1 P2 2.3803(6) . ?
Ru1 C37 2.321(2) . ?
Ru1 C38 2.266(2) . ?
Ru1 C39 2.260(2) . ?
Ru1 C40 2.243(3) . ?
Ru1 C41 2.227(3) . ?
Ru1 C42 2.302(2) . ?
P1 C1 1.824(2) . ?
P1 C7 1.840(3) . ?
P1 C13 1.838(2) . ?
P2 C19 1.828(3) . ?
P2 C25 1.838(2) . ?
P2 C31 1.843(2) . ?
C1 C2 1.381(3) . ?
C1 C6 1.403(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C12 1.391(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(3) . ?
C13 C18 1.394(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.403(4) . ?
C19 C24 1.399(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(3) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(3) . ?
C31 C36 1.405(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.428(4) . ?
C37 C42 1.397(4) . ?
C37 C43 1.497(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.421(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.417(4) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.397(3) . ?
C44 C49 1.411(3) . ?
C44 B1 1.639(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.380(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.391(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.404(4) . ?
C50 C55 1.404(4) . ?
C50 B1 1.654(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.385(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.396(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.397(4) . ?
C56 C61 1.405(4) . ?
C56 B1 1.655(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.397(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.387(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.379(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.404(3) . ?
C62 C67 1.404(3) . ?
C62 B1 1.649(3) . ?
C63 H63 0.9500 . ?
C63 C64 1.394(4) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.388(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.387(4) . ?
C67 H67 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 87.68(2) . . ?
P1 Ru1 P2 98.34(2) . . ?
P2 Ru1 Cl1 88.86(2) . . ?
C37 Ru1 Cl1 85.82(7) . . ?
C37 Ru1 P1 120.25(7) . . ?
C37 Ru1 P2 140.70(7) . . ?
C38 Ru1 Cl1 93.31(7) . . ?
C38 Ru1 P1 156.06(8) . . ?
C38 Ru1 P2 105.60(8) . . ?
C38 Ru1 C37 36.24(11) . . ?
C38 Ru1 C42 64.20(10) . . ?
C39 Ru1 Cl1 124.06(7) . . ?
C39 Ru1 P1 148.05(7) . . ?
C39 Ru1 P2 86.84(7) . . ?
C39 Ru1 C37 64.81(10) . . ?
C39 Ru1 C38 36.03(10) . . ?
C39 Ru1 C42 75.93(10) . . ?
C40 Ru1 Cl1 159.06(7) . . ?
C40 Ru1 P1 111.35(8) . . ?
C40 Ru1 P2 96.59(8) . . ?
C40 Ru1 C37 77.16(10) . . ?
C40 Ru1 C38 65.76(10) . . ?
C40 Ru1 C39 36.77(10) . . ?
C40 Ru1 C42 65.10(10) . . ?
C41 Ru1 Cl1 142.59(8) . . ?
C41 Ru1 P1 87.55(7) . . ?
C41 Ru1 P2 128.54(8) . . ?
C41 Ru1 C37 65.05(9) . . ?
C41 Ru1 C38 77.19(9) . . ?
C41 Ru1 C39 65.41(10) . . ?
C41 Ru1 C40 36.39(9) . . ?
C41 Ru1 C42 36.43(10) . . ?
C42 Ru1 Cl1 106.87(7) . . ?
C42 Ru1 P1 92.62(7) . . ?
C42 Ru1 P2 161.22(7) . . ?
C42 Ru1 C37 35.18(9) . . ?
C1 P1 Ru1 117.97(8) . . ?
C1 P1 C7 102.86(12) . . ?
C1 P1 C13 101.11(11) . . ?
C7 P1 Ru1 107.07(9) . . ?
C13 P1 Ru1 120.60(8) . . ?
C13 P1 C7 105.32(12) . . ?
C19 P2 Ru1 112.72(9) . . ?
C19 P2 C25 106.76(12) . . ?
C19 P2 C31 99.71(12) . . ?
C25 P2 Ru1 109.03(8) . . ?
C25 P2 C31 98.09(11) . . ?
C31 P2 Ru1 128.19(8) . . ?
C2 C1 P1 121.50(19) . . ?
C2 C1 C6 119.6(2) . . ?
C6 C1 P1 118.92(19) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 120.9(2) . . ?
C12 C7 P1 120.8(2) . . ?
C12 C7 C8 118.1(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P1 122.27(19) . . ?
C18 C13 P1 119.32(18) . . ?
C18 C13 C14 118.3(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.9(2) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 P2 119.0(2) . . ?
C24 C19 P2 121.8(2) . . ?
C24 C19 C20 118.8(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(3) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P2 116.11(19) . . ?
C30 C25 P2 124.63(19) . . ?
C30 C25 C26 119.1(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C32 C31 P2 125.09(19) . . ?
C32 C31 C36 119.0(2) . . ?
C36 C31 P2 115.94(19) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C38 C37 Ru1 69.77(14) . . ?
C38 C37 C43 120.6(2) . . ?
C42 C37 Ru1 71.65(14) . . ?
C42 C37 C38 118.5(2) . . ?
C42 C37 C43 120.9(3) . . ?
C43 C37 Ru1 129.27(19) . . ?
Ru1 C38 H38 126.5 . . ?
C37 C38 Ru1 73.99(14) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 Ru1 71.75(13) . . ?
C39 C38 C37 120.6(2) . . ?
C39 C38 H38 119.7 . . ?
Ru1 C39 H39 129.5 . . ?
C38 C39 Ru1 72.22(14) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.4(3) . . ?
C40 C39 Ru1 70.98(15) . . ?
C40 C39 H39 119.8 . . ?
Ru1 C40 H40 128.1 . . ?
C39 C40 Ru1 72.25(15) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 Ru1 71.15(17) . . ?
C41 C40 C39 118.8(3) . . ?
C41 C40 H40 120.6 . . ?
Ru1 C41 H41 124.9 . . ?
C40 C41 Ru1 72.46(17) . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C42 120.8(3) . . ?
C42 C41 Ru1 74.68(15) . . ?
C42 C41 H41 119.6 . . ?
Ru1 C42 H42 131.1 . . ?
C37 C42 Ru1 73.16(15) . . ?
C37 C42 C41 120.7(3) . . ?
C37 C42 H42 119.6 . . ?
C41 C42 Ru1 68.89(15) . . ?
C41 C42 H42 119.6 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 114.8(2) . . ?
C45 C44 B1 122.6(2) . . ?
C49 C44 B1 122.5(2) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 C44 123.2(2) . . ?
C46 C45 H45 118.4 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.1(2) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(2) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 118.6 . . ?
C48 C49 C44 122.8(2) . . ?
C48 C49 H49 118.6 . . ?
C51 C50 B1 122.8(2) . . ?
C55 C50 C51 114.8(2) . . ?
C55 C50 B1 122.5(2) . . ?
C50 C51 H51 118.5 . . ?
C52 C51 C50 123.0(3) . . ?
C52 C51 H51 118.5 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 121.0 . . ?
C52 C53 C54 118.1(3) . . ?
C54 C53 H53 121.0 . . ?
C53 C54 H54 119.6 . . ?
C53 C54 C55 120.7(3) . . ?
C55 C54 H54 119.6 . . ?
C50 C55 H55 118.7 . . ?
C54 C55 C50 122.5(2) . . ?
C54 C55 H55 118.7 . . ?
C57 C56 C61 114.9(2) . . ?
C57 C56 B1 122.7(2) . . ?
C61 C56 B1 122.4(2) . . ?
C56 C57 H57 118.4 . . ?
C56 C57 C58 123.2(3) . . ?
C58 C57 H57 118.4 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 119.9(3) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.7(2) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 119.7 . . ?
C59 C60 C61 120.7(3) . . ?
C61 C60 H60 119.7 . . ?
C56 C61 H61 118.7 . . ?
C60 C61 C56 122.6(3) . . ?
C60 C61 H61 118.7 . . ?
C63 C62 C67 114.9(2) . . ?
C63 C62 B1 124.4(2) . . ?
C67 C62 B1 119.8(2) . . ?
C62 C63 H63 118.8 . . ?
C64 C63 C62 122.5(2) . . ?
C64 C63 H63 118.8 . . ?
C63 C64 H64 119.7 . . ?
C65 C64 C63 120.6(2) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 H65 120.7 . . ?
C64 C65 C66 118.6(2) . . ?
C66 C65 H65 120.7 . . ?
C65 C66 H66 119.9 . . ?
C67 C66 C65 120.1(3) . . ?
C67 C66 H66 119.9 . . ?
C62 C67 H67 118.4 . . ?
C66 C67 C62 123.2(3) . . ?
C66 C67 H67 118.4 . . ?
C44 B1 C50 108.5(2) . . ?
C44 B1 C56 109.47(18) . . ?
C44 B1 C62 112.5(2) . . ?
C50 B1 C56 110.7(2) . . ?
C62 B1 C50 110.15(19) . . ?
C62 B1 C56 105.50(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C1 C2 -8.3(2) . . . . ?
Ru1 P1 C1 C6 173.15(16) . . . . ?
Ru1 P1 C7 C8 -112.0(2) . . . . ?
Ru1 P1 C7 C12 61.8(2) . . . . ?
Ru1 P1 C13 C14 -71.4(2) . . . . ?
Ru1 P1 C13 C18 105.03(19) . . . . ?
Ru1 P2 C19 C20 104.7(2) . . . . ?
Ru1 P2 C19 C24 -68.3(2) . . . . ?
Ru1 P2 C25 C26 -56.6(2) . . . . ?
Ru1 P2 C25 C30 128.2(2) . . . . ?
Ru1 P2 C31 C32 -0.9(3) . . . . ?
Ru1 P2 C31 C36 179.98(15) . . . . ?
Ru1 C37 C38 C39 -56.8(2) . . . . ?
Ru1 C37 C42 C41 51.9(2) . . . . ?
Ru1 C38 C39 C40 -54.2(2) . . . . ?
Ru1 C39 C40 C41 -55.7(2) . . . . ?
Ru1 C40 C41 C42 -59.3(2) . . . . ?
Ru1 C41 C42 C37 -53.8(2) . . . . ?
P1 C1 C2 C3 -177.1(2) . . . . ?
P1 C1 C6 C5 178.9(2) . . . . ?
P1 C7 C8 C9 175.5(2) . . . . ?
P1 C7 C12 C11 -176.3(2) . . . . ?
P1 C13 C14 C15 176.26(19) . . . . ?
P1 C13 C18 C17 -177.5(2) . . . . ?
P2 C19 C20 C21 -173.6(2) . . . . ?
P2 C19 C24 C23 174.1(2) . . . . ?
P2 C25 C26 C27 -175.9(2) . . . . ?
P2 C25 C30 C29 176.7(2) . . . . ?
P2 C31 C32 C33 -176.53(19) . . . . ?
P2 C31 C36 C35 175.6(2) . . . . ?
C1 P1 C7 C8 13.0(3) . . . . ?
C1 P1 C7 C12 -173.3(2) . . . . ?
C1 P1 C13 C14 156.4(2) . . . . ?
C1 P1 C13 C18 -27.2(2) . . . . ?
C1 C2 C3 C4 -1.2(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
C7 P1 C1 C2 -125.8(2) . . . . ?
C7 P1 C1 C6 55.6(2) . . . . ?
C7 P1 C13 C14 49.6(2) . . . . ?
C7 P1 C13 C18 -133.9(2) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C7 C12 C11 -2.4(4) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C10 C11 C12 C7 2.0(5) . . . . ?
C12 C7 C8 C9 1.5(4) . . . . ?
C13 P1 C1 C2 125.5(2) . . . . ?
C13 P1 C1 C6 -53.1(2) . . . . ?
C13 P1 C7 C8 118.5(2) . . . . ?
C13 P1 C7 C12 -67.7(2) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C13 C18 C17 -0.9(4) . . . . ?
C14 C15 C16 C17 -0.6(4) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C13 1.3(4) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C19 P2 C25 C26 -178.60(19) . . . . ?
C19 P2 C25 C30 6.2(2) . . . . ?
C19 P2 C31 C32 128.4(2) . . . . ?
C19 P2 C31 C36 -50.7(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C19 C24 C23 1.0(4) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 -1.1(4) . . . . ?
C24 C19 C20 C21 -0.3(4) . . . . ?
C25 P2 C19 C20 -135.6(2) . . . . ?
C25 P2 C19 C24 51.4(3) . . . . ?
C25 P2 C31 C32 -123.0(2) . . . . ?
C25 P2 C31 C36 57.9(2) . . . . ?
C25 C26 C27 C28 -0.9(4) . . . . ?
C26 C25 C30 C29 1.6(4) . . . . ?
C26 C27 C28 C29 1.0(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C25 -1.5(4) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
C31 P2 C19 C20 -34.0(2) . . . . ?
C31 P2 C19 C24 152.9(2) . . . . ?
C31 P2 C25 C26 78.6(2) . . . . ?
C31 P2 C25 C30 -96.6(2) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C31 C36 C35 -3.6(4) . . . . ?
C32 C33 C34 C35 -2.7(4) . . . . ?
C33 C34 C35 C36 1.7(4) . . . . ?
C34 C35 C36 C31 1.5(4) . . . . ?
C36 C31 C32 C33 2.6(4) . . . . ?
C37 C38 C39 Ru1 57.8(2) . . . . ?
C37 C38 C39 C40 3.7(4) . . . . ?
C38 C37 C42 Ru1 -53.5(2) . . . . ?
C38 C37 C42 C41 -1.7(4) . . . . ?
C38 C39 C40 Ru1 54.7(2) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C39 C40 C41 Ru1 56.3(2) . . . . ?
C39 C40 C41 C42 -3.0(4) . . . . ?
C40 C41 C42 Ru1 58.2(2) . . . . ?
C40 C41 C42 C37 4.4(4) . . . . ?
C42 C37 C38 Ru1 54.4(2) . . . . ?
C42 C37 C38 C39 -2.3(4) . . . . ?
C43 C37 C38 Ru1 -124.5(2) . . . . ?
C43 C37 C38 C39 178.8(2) . . . . ?
C43 C37 C42 Ru1 125.4(2) . . . . ?
C43 C37 C42 C41 177.2(2) . . . . ?
C44 C45 C46 C47 0.2(5) . . . . ?
C45 C44 C49 C48 0.6(4) . . . . ?
C45 C44 B1 C50 -102.6(3) . . . . ?
C45 C44 B1 C56 18.3(4) . . . . ?
C45 C44 B1 C62 135.2(3) . . . . ?
C45 C46 C47 C48 -0.1(4) . . . . ?
C46 C47 C48 C49 0.3(4) . . . . ?
C47 C48 C49 C44 -0.6(4) . . . . ?
C49 C44 C45 C46 -0.4(5) . . . . ?
C49 C44 B1 C50 73.9(3) . . . . ?
C49 C44 B1 C56 -165.2(2) . . . . ?
C49 C44 B1 C62 -48.3(3) . . . . ?
C50 C51 C52 C53 -0.4(5) . . . . ?
C51 C50 C55 C54 -0.6(4) . . . . ?
C51 C50 B1 C44 -27.2(3) . . . . ?
C51 C50 B1 C56 -147.4(2) . . . . ?
C51 C50 B1 C62 96.4(3) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C52 C53 C54 C55 0.7(4) . . . . ?
C53 C54 C55 C50 -0.2(4) . . . . ?
C55 C50 C51 C52 0.9(4) . . . . ?
C55 C50 B1 C44 153.5(2) . . . . ?
C55 C50 B1 C56 33.3(3) . . . . ?
C55 C50 B1 C62 -83.0(3) . . . . ?
C56 C57 C58 C59 -0.2(4) . . . . ?
C57 C56 C61 C60 -1.8(4) . . . . ?
C57 C56 B1 C44 -81.7(3) . . . . ?
C57 C56 B1 C50 37.9(3) . . . . ?
C57 C56 B1 C62 157.0(2) . . . . ?
C57 C58 C59 C60 -1.3(4) . . . . ?
C58 C59 C60 C61 1.2(4) . . . . ?
C59 C60 C61 C56 0.4(4) . . . . ?
C61 C56 C57 C58 1.7(4) . . . . ?
C61 C56 B1 C44 96.5(3) . . . . ?
C61 C56 B1 C50 -143.9(2) . . . . ?
C61 C56 B1 C62 -24.8(3) . . . . ?
C62 C63 C64 C65 -0.4(4) . . . . ?
C63 C62 C67 C66 -2.3(3) . . . . ?
C63 C62 B1 C44 -18.0(3) . . . . ?
C63 C62 B1 C50 -139.2(2) . . . . ?
C63 C62 B1 C56 101.3(3) . . . . ?
C63 C64 C65 C66 -0.8(4) . . . . ?
C64 C65 C66 C67 0.3(4) . . . . ?
C65 C66 C67 C62 1.3(4) . . . . ?
C67 C62 C63 C64 1.8(4) . . . . ?
C67 C62 B1 C44 173.3(2) . . . . ?
C67 C62 B1 C50 52.1(3) . . . . ?
C67 C62 B1 C56 -67.4(3) . . . . ?
B1 C44 C45 C46 176.3(3) . . . . ?
B1 C44 C49 C48 -176.1(2) . . . . ?
B1 C50 C51 C52 -178.4(2) . . . . ?
B1 C50 C55 C54 178.8(2) . . . . ?
B1 C56 C57 C58 -180.0(2) . . . . ?
B1 C56 C61 C60 179.9(2) . . . . ?
B1 C62 C63 C64 -167.4(2) . . . . ?
B1 C62 C67 C66 167.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.209
_oxdiff_exptl_absorpt_empirical_full_min 0.896
