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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_skf_2070
_database_code_depnum_ccdc_archive 'CCDC 1902212'
loop_
_audit_author_name
_audit_author_address
'Ian Crossley' 'University of Sussex'
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C65 H64 P5 Ru Si, F6 P, C H2 Cl2'
_chemical_formula_sum            'C66 H66 Cl2 F6 P6 Ru Si'
_chemical_formula_weight         1359.06
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C66H65Si1P6F6Ru1
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'
Si Si 0.2541 0.3302 '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                   13.5338(4)
_cell_length_b                   16.2852(4)
_cell_length_c                   28.7574(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6338.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6431
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.1300
_cell_measurement_theta_min      4.0910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0881
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13496
_diffrn_reflns_point_group_measured_fraction_full 0.892
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.267
_diffrn_reflns_theta_min         3.609
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00 109.00   1.00   50.00    --   36.88 178.00-120.00   74
  2  ω     18.00 106.00   1.00   50.00    --   36.88  38.00 -30.00   88
  3  ω     89.00 174.00   1.00  220.00    --  107.00  61.00  90.00   85
  4  ω     41.00  84.00   1.00  220.00    --  107.00 -95.00-150.00   43
  5  ω     38.00  78.00   1.00  220.00    --  107.00 -95.00  60.00   40
  6  ω     44.00  87.00   1.00  220.00    --  107.00 -45.00-180.00   43
  7  ω     79.00 144.00   1.00  220.00    --  107.00 111.00 -60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0441246000
_diffrn_orient_matrix_UB_12      0.0114498000
_diffrn_orient_matrix_UB_13      -0.0489319000
_diffrn_orient_matrix_UB_21      -0.0017184000
_diffrn_orient_matrix_UB_22      0.0937691000
_diffrn_orient_matrix_UB_23      0.0074434000
_diffrn_orient_matrix_UB_31      0.1048097000
_diffrn_orient_matrix_UB_32      0.0062754000
_diffrn_orient_matrix_UB_33      -0.0205371000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.770
_reflns_Friedel_fraction_max     0.729
_reflns_number_gt                8576
_reflns_number_total             10598
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.571
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details 
;
 Flack x determined using 2716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         10598
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.118
_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)+(0.0934P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C14(H14A,H14B), C15(H15A,H15B), C66(H66A,H66B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C47(H47), C58(H58), C59(H59), C55(H55), C46(H46), C61(H61),
 C65(H65), C56(H56), C49(H49), C20(H20), C53(H53), C17(H17), C57(H57), C39(H39),
  C29(H29), C24(H24), C62(H62), C31(H31), C50(H50), C18(H18), C38(H38),
 C23(H23), C36(H36), C44(H44), C45(H45), C37(H37), C8(H8), C52(H52), C43(H43),
 C35(H35), C51(H51), C64(H64), C63(H63), C30(H30), C25(H25), C33(H33), C7(H7),
 C32(H32), C19(H19), C4(H4), C27(H27), C26(H26), C5(H5)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.30382(5) 0.58101(4) 0.62684(2) 0.02369(17) Uani 1 1 d . . . . .
P5 P 0.35725(18) 0.69366(16) 0.57951(8) 0.0255(5) Uani 1 1 d . . . . .
P4 P 0.14217(18) 0.62202(16) 0.59839(8) 0.0260(5) Uani 1 1 d . . . . .
P3 P 0.25642(19) 0.48361(17) 0.68637(8) 0.0273(5) Uani 1 1 d . . . . .
P1 P 0.3103(2) 0.48555(16) 0.56968(9) 0.0312(5) Uani 1 1 d . . . . .
P2 P 0.46728(18) 0.54086(17) 0.65084(9) 0.0286(5) Uani 1 1 d . . . . .
P6 P 0.2071(3) 1.01029(19) 0.61515(10) 0.0429(7) Uani 1 1 d . . . . .
Si1 Si 0.3082(4) 0.3544(2) 0.47956(13) 0.0588(10) Uani 1 1 d . . . . .
Cl1 Cl 0.5758(4) 1.0840(4) 0.6704(2) 0.1054(18) Uani 1 1 d . . . . .
Cl2 Cl 0.4899(6) 1.2101(5) 0.6088(3) 0.143(3) Uani 1 1 d . . . . .
F4 F 0.1161(7) 1.0511(6) 0.5888(3) 0.072(3) Uani 1 1 d . . . . .
F2 F 0.1801(9) 1.0634(6) 0.6588(3) 0.090(4) Uani 1 1 d . . . . .
F6 F 0.1386(7) 0.9390(5) 0.6320(4) 0.075(3) Uani 1 1 d . . . . .
F1 F 0.2950(7) 0.9699(6) 0.6440(4) 0.083(3) Uani 1 1 d . . . . .
C40 C 0.1621(7) 0.7130(6) 0.5604(4) 0.031(2) Uani 1 1 d . . . . .
H40A H 0.171653 0.694651 0.527895 0.037 Uiso 1 1 calc R . . . .
H40B H 0.102887 0.748647 0.561380 0.037 Uiso 1 1 calc R . . . .
C1 C 0.2875(7) 0.6681(6) 0.6766(3) 0.029(2) Uani 1 1 d . . . . .
C48 C 0.0728(8) 0.5539(8) 0.5607(4) 0.037(3) Uani 1 1 d . . . . .
F5 F 0.2347(12) 0.9578(6) 0.5715(4) 0.117(5) Uani 1 1 d . . . . .
C54 C 0.3878(7) 0.6750(6) 0.5187(4) 0.031(2) Uani 1 1 d . . . . .
F3 F 0.2763(7) 1.0812(7) 0.5970(5) 0.108(5) Uani 1 1 d . . . . .
C21 C 0.6381(7) 0.5890(8) 0.6034(4) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.640896 0.633308 0.624895 0.046 Uiso 1 1 calc R . . . .
C47 C 0.0538(8) 0.7351(7) 0.6588(3) 0.034(2) Uani 1 1 d . . . . .
H47 H 0.109267 0.768853 0.652144 0.041 Uiso 1 1 calc R . . . .
C16 C 0.5652(7) 0.5297(7) 0.6075(4) 0.033(2) Uani 1 1 d . . . . .
C60 C 0.4556(9) 0.7649(8) 0.5971(4) 0.038(2) Uani 1 1 d . . . . .
C58 C 0.3861(9) 0.7084(8) 0.4373(4) 0.042(3) Uani 1 1 d . . . . .
H58 H 0.363928 0.743128 0.412872 0.050 Uiso 1 1 calc R . . . .
C59 C 0.3585(8) 0.7251(8) 0.4823(3) 0.035(2) Uani 1 1 d . . . . .
H59 H 0.318580 0.771811 0.488557 0.042 Uiso 1 1 calc R . . . .
C28 C 0.1936(8) 0.5125(6) 0.7403(3) 0.0301(19) Uani 1 1 d . . . . .
C55 C 0.4486(9) 0.6079(7) 0.5083(4) 0.035(2) Uani 1 1 d . . . . .
H55 H 0.469239 0.572047 0.532485 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2503(8) 0.7610(6) 0.5757(4) 0.033(2) Uani 1 1 d . . . . .
H41A H 0.237308 0.786205 0.606425 0.039 Uiso 1 1 calc R . . . .
H41B H 0.263651 0.805668 0.553176 0.039 Uiso 1 1 calc R . . . .
C34 C 0.1849(9) 0.3909(6) 0.6708(3) 0.033(2) Uani 1 1 d . . . . .
C46 C -0.0188(9) 0.7628(9) 0.6892(4) 0.045(3) Uani 1 1 d . . . . .
H46 H -0.011590 0.814584 0.704011 0.054 Uiso 1 1 calc R . . . .
C61 C 0.5457(8) 0.7668(7) 0.5745(4) 0.038(2) Uani 1 1 d . . . . .
H61 H 0.559197 0.728982 0.550109 0.046 Uiso 1 1 calc R . . . .
C65 C 0.4362(9) 0.8192(8) 0.6334(4) 0.044(3) Uani 1 1 d . . . . .
H65 H 0.374859 0.816989 0.649422 0.053 Uiso 1 1 calc R . . . .
C42 C 0.0457(7) 0.6571(7) 0.6380(3) 0.032(2) Uani 1 1 d . . . . .
C56 C 0.4794(9) 0.5931(8) 0.4625(4) 0.039(3) Uani 1 1 d . . . . .
H56 H 0.523582 0.549239 0.456101 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5342(8) 0.5924(8) 0.6978(3) 0.035(2) Uani 1 1 d . . . . .
C49 C 0.0679(9) 0.4690(8) 0.5692(4) 0.044(3) Uani 1 1 d . . . . .
H49 H 0.103505 0.446673 0.594770 0.052 Uiso 1 1 calc R . . . .
C20 C 0.7079(9) 0.5834(10) 0.5673(4) 0.054(3) Uani 1 1 d . . . . .
H20 H 0.757381 0.624414 0.564285 0.065 Uiso 1 1 calc R . . . .
C53 C 0.0190(8) 0.5829(9) 0.5228(4) 0.042(2) Uani 1 1 d . . . . .
H53 H 0.018820 0.640179 0.516534 0.050 Uiso 1 1 calc R . . . .
C17 C 0.5650(9) 0.4614(8) 0.5768(4) 0.042(3) Uani 1 1 d . . . . .
H17 H 0.517960 0.418628 0.580392 0.050 Uiso 1 1 calc R . . . .
C57 C 0.4455(8) 0.6420(7) 0.4269(4) 0.039(3) Uani 1 1 d . . . . .
H57 H 0.462885 0.630208 0.395615 0.047 Uiso 1 1 calc R . . . .
C3 C 0.2533(9) 0.7710(8) 0.7444(4) 0.040(3) Uani 1 1 d . . . . .
C39 C 0.0889(9) 0.3785(8) 0.6873(4) 0.040(3) Uani 1 1 d . . . . .
H39 H 0.058394 0.418430 0.706647 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2074(9) 0.4653(8) 0.7800(4) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.255198 0.422596 0.779871 0.051 Uiso 1 1 calc R . . . .
C14 C 0.4525(7) 0.4362(6) 0.6731(4) 0.032(2) Uani 1 1 d . . . . .
H14A H 0.434380 0.398506 0.647496 0.039 Uiso 1 1 calc R . . . .
H14B H 0.515169 0.416886 0.687071 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3713(8) 0.4375(8) 0.7096(4) 0.042(3) Uani 1 1 d . . . . .
H15A H 0.393880 0.469570 0.736883 0.050 Uiso 1 1 calc R . . . .
H15B H 0.357671 0.380751 0.720081 0.050 Uiso 1 1 calc R . . . .
C24 C 0.6670(9) 0.5911(11) 0.7533(4) 0.059(4) Uani 1 1 d . . . . .
H24 H 0.719035 0.562732 0.768659 0.070 Uiso 1 1 calc R . . . .
C62 C 0.6160(8) 0.8239(9) 0.5874(5) 0.049(3) Uani 1 1 d . . . . .
H62 H 0.677358 0.824962 0.571384 0.059 Uiso 1 1 calc R . . . .
C31 C 0.0818(10) 0.5403(10) 0.8205(4) 0.054(4) Uani 1 1 d . . . . .
H31 H 0.043827 0.549789 0.847742 0.065 Uiso 1 1 calc R . . . .
C50 C 0.0128(9) 0.4173(9) 0.5415(4) 0.046(3) Uani 1 1 d . . . . .
H50 H 0.009156 0.360388 0.548609 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6344(11) 0.4581(10) 0.5415(5) 0.055(4) Uani 1 1 d . . . . .
H18 H 0.634107 0.413516 0.520191 0.065 Uiso 1 1 calc R . . . .
C38 C 0.0392(9) 0.3086(8) 0.6753(5) 0.045(3) Uani 1 1 d . . . . .
H38 H -0.026031 0.300799 0.686626 0.054 Uiso 1 1 calc R . . . .
C23 C 0.6121(9) 0.5521(9) 0.7194(4) 0.046(3) Uani 1 1 d . . . . .
H23 H 0.627673 0.497292 0.710857 0.055 Uiso 1 1 calc R . . . .
C6 C 0.2129(10) 0.8682(9) 0.8234(4) 0.050(3) Uani 1 1 d . . . . .
C36 C 0.1761(10) 0.2609(7) 0.6308(4) 0.045(3) Uani 1 1 d . . . . .
H36 H 0.205960 0.221004 0.611210 0.054 Uiso 1 1 calc R . . . .
C44 C -0.1102(11) 0.6394(11) 0.6766(5) 0.065(4) Uani 1 1 d . . . . .
H44 H -0.166480 0.605998 0.682397 0.078 Uiso 1 1 calc R . . . .
C45 C -0.1023(10) 0.7150(11) 0.6980(5) 0.060(4) Uani 1 1 d . . . . .
H45 H -0.152624 0.734106 0.718333 0.072 Uiso 1 1 calc R . . . .
C37 C 0.0808(10) 0.2487(8) 0.6473(4) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.044910 0.200440 0.639451 0.055 Uiso 1 1 calc R . . . .
C8 C 0.2138(9) 0.8503(7) 0.7405(4) 0.042(3) Uani 1 1 d . . . . .
H8 H 0.200139 0.872077 0.710564 0.051 Uiso 1 1 calc R . . . .
C2 C 0.2710(9) 0.7180(8) 0.7062(4) 0.040(3) Uani 1 1 d . . . . .
C52 C -0.0340(10) 0.5314(10) 0.4940(4) 0.054(3) Uani 1 1 d . . . . .
H52 H -0.068078 0.553342 0.467871 0.065 Uiso 1 1 calc R . . . .
C43 C -0.0370(9) 0.6115(9) 0.6468(4) 0.047(3) Uani 1 1 d . . . . .
H43 H -0.044550 0.559623 0.632118 0.056 Uiso 1 1 calc R . . . .
C35 C 0.2274(8) 0.3306(7) 0.6429(4) 0.037(2) Uani 1 1 d . . . . .
H35 H 0.293056 0.337778 0.631982 0.044 Uiso 1 1 calc R . . . .
C51 C -0.0377(10) 0.4481(9) 0.5029(5) 0.052(3) Uani 1 1 d . . . . .
H51 H -0.073981 0.412444 0.483170 0.062 Uiso 1 1 calc R . . . .
C64 C 0.5087(10) 0.8776(8) 0.6462(5) 0.052(3) Uani 1 1 d . . . . .
H64 H 0.495668 0.915443 0.670636 0.062 Uiso 1 1 calc R . . . .
C63 C 0.6000(9) 0.8797(8) 0.6229(5) 0.051(3) Uani 1 1 d . . . . .
H63 H 0.649438 0.918353 0.631229 0.061 Uiso 1 1 calc R . . . .
C10 C 0.3139(10) 0.4217(9) 0.5314(4) 0.053(3) Uani 1 1 d . . . . .
C30 C 0.1524(10) 0.4796(10) 0.8196(4) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.163452 0.447147 0.846576 0.065 Uiso 1 1 calc R . . . .
C25 C 0.6459(11) 0.6717(11) 0.7649(5) 0.061(4) Uani 1 1 d . . . . .
H25 H 0.683708 0.698955 0.788019 0.073 Uiso 1 1 calc R . . . .
C33 C 0.1226(9) 0.5742(9) 0.7411(4) 0.046(3) Uani 1 1 d . . . . .
H33 H 0.111885 0.607321 0.714360 0.056 Uiso 1 1 calc R . . . .
C7 C 0.1944(11) 0.8974(7) 0.7795(5) 0.049(3) Uani 1 1 d . . . . .
H7 H 0.167884 0.951047 0.775829 0.059 Uiso 1 1 calc R . . . .
C32 C 0.0671(11) 0.5872(10) 0.7814(4) 0.055(3) Uani 1 1 d . . . . .
H32 H 0.018348 0.629101 0.781708 0.066 Uiso 1 1 calc R . . . .
C9 C 0.1869(11) 0.9186(11) 0.8659(5) 0.074(5) Uani 1 1 d . . . . .
H9A H 0.221190 0.971509 0.864534 0.111 Uiso 1 1 calc GR . . . .
H9B H 0.207240 0.888982 0.894023 0.111 Uiso 1 1 calc GR . . . .
H9C H 0.115349 0.927872 0.866790 0.111 Uiso 1 1 calc GR . . . .
C19 C 0.7053(10) 0.5207(11) 0.5372(4) 0.061(4) Uani 1 1 d . . . . .
H19 H 0.751997 0.518516 0.512520 0.074 Uiso 1 1 calc R . . . .
C4 C 0.2731(13) 0.7428(12) 0.7889(5) 0.077(6) Uani 1 1 d . . . . .
H4 H 0.301298 0.689871 0.792878 0.092 Uiso 1 1 calc R . . . .
C27 C 0.5137(10) 0.6718(8) 0.7096(5) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.460400 0.699763 0.695022 0.060 Uiso 1 1 calc R . . . .
C26 C 0.5710(12) 0.7120(11) 0.7431(7) 0.077(5) Uani 1 1 d . . . . .
H26 H 0.557563 0.767708 0.750590 0.092 Uiso 1 1 calc R . . . .
C5 C 0.2529(14) 0.7901(11) 0.8276(5) 0.076(5) Uani 1 1 d . . . . .
H5 H 0.266634 0.768752 0.857658 0.091 Uiso 1 1 calc R . . . .
C11 C 0.4339(16) 0.3214(14) 0.4642(8) 0.114(10) Uani 1 1 d . . . . .
H11A H 0.472180 0.368900 0.453631 0.171 Uiso 1 1 calc GR . . . .
H11B H 0.430626 0.280439 0.439318 0.171 Uiso 1 1 calc GR . . . .
H11C H 0.465800 0.297236 0.491590 0.171 Uiso 1 1 calc GR . . . .
C12 C 0.253(2) 0.4174(17) 0.4332(6) 0.127(9) Uani 1 1 d . . . . .
H12A H 0.189233 0.439539 0.443929 0.190 Uiso 1 1 calc GR . . . .
H12B H 0.241698 0.383350 0.405527 0.190 Uiso 1 1 calc GR . . . .
H12C H 0.297139 0.462771 0.425358 0.190 Uiso 1 1 calc GR . . . .
C66 C 0.491(2) 1.1079(13) 0.6289(8) 0.108(8) Uani 1 1 d . . . . .
H66A H 0.424959 1.094920 0.641275 0.129 Uiso 1 1 calc R . . . .
H66B H 0.502843 1.071575 0.601838 0.129 Uiso 1 1 calc R . . . .
C13 C 0.2307(17) 0.2626(12) 0.4921(7) 0.103(8) Uani 1 1 d . . . . .
H13A H 0.261571 0.230146 0.516833 0.155 Uiso 1 1 calc GR . . . .
H13B H 0.225061 0.228965 0.463906 0.155 Uiso 1 1 calc GR . . . .
H13C H 0.164828 0.280214 0.501999 0.155 Uiso 1 1 calc GR . . . .


_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 P5 2.396(3) . ?
Ru1 P4 2.429(2) . ?
Ru1 P3 2.421(3) . ?
Ru1 P1 2.264(3) . ?
Ru1 P2 2.408(3) . ?
Ru1 C1 2.027(9) . ?
P5 C54 1.821(11) . ?
P5 C60 1.837(12) . ?
P5 C41 1.819(11) . ?
P4 C40 1.861(10) . ?
P4 C48 1.813(12) . ?
P4 C42 1.824(10) . ?
P3 C28 1.831(10) . ?
P3 C34 1.849(12) . ?
P3 C15 1.851(11) . ?
P1 C10 1.515(14) . ?
P2 C16 1.828(10) . ?
P2 C22 1.828(11) . ?
P2 C14 1.831(9) . ?
P6 F4 1.591(8) . ?
P6 F2 1.568(9) . ?
P6 F6 1.563(9) . ?
P6 F1 1.592(9) . ?
P6 F5 1.563(10) . ?
P6 F3 1.575(10) . ?
Si1 C10 1.851(14) . ?
Si1 C11 1.837(19) . ?
Si1 C12 1.84(2) . ?
Si1 C13 1.862(19) . ?
Cl1 C66 1.70(2) . ?
Cl2 C66 1.76(2) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.493(15) . ?
C1 C2 1.197(16) . ?
C48 C49 1.407(18) . ?
C48 C53 1.393(15) . ?
C54 C59 1.385(14) . ?
C54 C55 1.401(15) . ?
C21 H21 0.9500 . ?
C21 C16 1.387(16) . ?
C21 C20 1.407(15) . ?
C47 H47 0.9500 . ?
C47 C46 1.390(15) . ?
C47 C42 1.409(16) . ?
C16 C17 1.420(17) . ?
C60 C61 1.383(16) . ?
C60 C65 1.392(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.375(16) . ?
C58 C57 1.380(17) . ?
C59 H59 0.9500 . ?
C28 C29 1.388(14) . ?
C28 C33 1.391(16) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C34 C39 1.397(16) . ?
C34 C35 1.392(15) . ?
C46 H46 0.9500 . ?
C46 C45 1.39(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.382(17) . ?
C65 H65 0.9500 . ?
C65 C64 1.416(16) . ?
C42 C43 1.366(16) . ?
C56 H56 0.9500 . ?
C56 C57 1.376(17) . ?
C22 C23 1.389(16) . ?
C22 C27 1.366(18) . ?
C49 H49 0.9500 . ?
C49 C50 1.380(17) . ?
C20 H20 0.9500 . ?
C20 C19 1.34(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.380(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(17) . ?
C57 H57 0.9500 . ?
C3 C8 1.401(17) . ?
C3 C2 1.419(17) . ?
C3 C4 1.386(19) . ?
C39 H39 0.9500 . ?
C39 C38 1.366(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(16) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(18) . ?
C24 C25 1.38(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.38(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.38(2) . ?
C31 C32 1.374(19) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.41(2) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(19) . ?
C23 H23 0.9500 . ?
C6 C7 1.372(19) . ?
C6 C9 1.514(17) . ?
C6 C5 1.39(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(19) . ?
C36 C35 1.375(16) . ?
C44 H44 0.9500 . ?
C44 C45 1.38(2) . ?
C44 C43 1.387(18) . ?
C45 H45 0.9500 . ?
C37 H37 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.384(16) . ?
C52 H52 0.9500 . ?
C52 C51 1.38(2) . ?
C43 H43 0.9500 . ?
C35 H35 0.9500 . ?
C51 H51 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.408(19) . ?
C63 H63 0.9500 . ?
C30 H30 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.36(2) . ?
C33 H33 0.9500 . ?
C33 C32 1.396(15) . ?
C7 H7 0.9500 . ?
C32 H32 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.38(2) . ?
C27 H27 0.9500 . ?
C27 C26 1.400(18) . ?
C26 H26 0.9500 . ?
C5 H5 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P5 Ru1 P4 82.53(9) . . ?
P5 Ru1 P3 169.59(9) . . ?
P5 Ru1 P2 95.36(9) . . ?
P3 Ru1 P4 100.35(9) . . ?
P1 Ru1 P5 95.83(9) . . ?
P1 Ru1 P4 88.82(10) . . ?
P1 Ru1 P3 94.24(9) . . ?
P1 Ru1 P2 89.19(10) . . ?
P2 Ru1 P4 176.94(9) . . ?
P2 Ru1 P3 82.11(9) . . ?
C1 Ru1 P5 84.2(3) . . ?
C1 Ru1 P4 87.0(3) . . ?
C1 Ru1 P3 86.0(3) . . ?
C1 Ru1 P1 175.8(3) . . ?
C1 Ru1 P2 95.0(3) . . ?
C54 P5 Ru1 119.1(3) . . ?
C54 P5 C60 101.9(5) . . ?
C60 P5 Ru1 123.1(4) . . ?
C41 P5 Ru1 104.8(3) . . ?
C41 P5 C54 102.9(5) . . ?
C41 P5 C60 102.2(5) . . ?
C40 P4 Ru1 106.6(3) . . ?
C48 P4 Ru1 120.0(4) . . ?
C48 P4 C40 102.2(5) . . ?
C48 P4 C42 101.1(5) . . ?
C42 P4 Ru1 121.4(3) . . ?
C42 P4 C40 102.8(5) . . ?
C28 P3 Ru1 123.6(3) . . ?
C28 P3 C34 99.9(5) . . ?
C28 P3 C15 100.8(5) . . ?
C34 P3 Ru1 120.2(3) . . ?
C34 P3 C15 101.3(5) . . ?
C15 P3 Ru1 107.4(4) . . ?
C10 P1 Ru1 179.6(6) . . ?
C16 P2 Ru1 119.8(3) . . ?
C16 P2 C14 103.0(5) . . ?
C22 P2 Ru1 122.8(4) . . ?
C22 P2 C16 100.9(5) . . ?
C22 P2 C14 102.9(5) . . ?
C14 P2 Ru1 104.6(3) . . ?
F4 P6 F1 177.0(6) . . ?
F2 P6 F4 88.3(5) . . ?
F2 P6 F1 89.1(6) . . ?
F2 P6 F3 89.9(7) . . ?
F6 P6 F4 89.9(5) . . ?
F6 P6 F2 91.3(6) . . ?
F6 P6 F1 88.5(5) . . ?
F6 P6 F5 89.1(7) . . ?
F6 P6 F3 178.7(8) . . ?
F5 P6 F4 91.8(7) . . ?
F5 P6 F2 179.5(8) . . ?
F5 P6 F1 90.8(7) . . ?
F5 P6 F3 89.6(7) . . ?
F3 P6 F4 89.8(6) . . ?
F3 P6 F1 91.8(6) . . ?
C10 Si1 C13 110.1(7) . . ?
C11 Si1 C10 109.2(8) . . ?
C11 Si1 C12 111.6(13) . . ?
C11 Si1 C13 109.4(11) . . ?
C12 Si1 C10 105.7(9) . . ?
C12 Si1 C13 110.9(12) . . ?
P4 C40 H40A 109.4 . . ?
P4 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 P4 111.1(7) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C2 C1 Ru1 175.3(10) . . ?
C49 C48 P4 121.4(9) . . ?
C53 C48 P4 122.1(10) . . ?
C53 C48 C49 116.5(12) . . ?
C59 C54 P5 124.2(9) . . ?
C59 C54 C55 117.7(10) . . ?
C55 C54 P5 118.0(8) . . ?
C16 C21 H21 120.2 . . ?
C16 C21 C20 119.6(13) . . ?
C20 C21 H21 120.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C42 120.3(11) . . ?
C42 C47 H47 119.8 . . ?
C21 C16 P2 120.2(9) . . ?
C21 C16 C17 119.6(10) . . ?
C17 C16 P2 120.1(9) . . ?
C61 C60 P5 121.5(10) . . ?
C61 C60 C65 120.4(11) . . ?
C65 C60 P5 118.1(9) . . ?
C59 C58 H58 119.4 . . ?
C59 C58 C57 121.1(11) . . ?
C57 C58 H58 119.4 . . ?
C54 C59 H59 119.4 . . ?
C58 C59 C54 121.2(11) . . ?
C58 C59 H59 119.4 . . ?
C29 C28 P3 119.5(9) . . ?
C29 C28 C33 118.7(10) . . ?
C33 C28 P3 121.3(8) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.7(11) . . ?
C56 C55 H55 119.7 . . ?
P5 C41 H41A 109.7 . . ?
P5 C41 H41B 109.7 . . ?
C40 C41 P5 109.7(7) . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C39 C34 P3 121.5(9) . . ?
C35 C34 P3 119.9(9) . . ?
C35 C34 C39 118.6(11) . . ?
C47 C46 H46 119.8 . . ?
C47 C46 C45 120.4(13) . . ?
C45 C46 H46 119.8 . . ?
C60 C61 H61 120.2 . . ?
C62 C61 C60 119.7(12) . . ?
C62 C61 H61 120.2 . . ?
C60 C65 H65 120.3 . . ?
C60 C65 C64 119.4(12) . . ?
C64 C65 H65 120.3 . . ?
C47 C42 P4 119.5(8) . . ?
C43 C42 P4 122.2(9) . . ?
C43 C42 C47 118.3(10) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.1(11) . . ?
C57 C56 H56 120.0 . . ?
C23 C22 P2 119.4(10) . . ?
C27 C22 P2 121.1(9) . . ?
C27 C22 C23 119.3(11) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 C48 121.6(13) . . ?
C50 C49 H49 119.2 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.7(13) . . ?
C19 C20 H20 119.7 . . ?
C48 C53 H53 118.8 . . ?
C52 C53 C48 122.4(14) . . ?
C52 C53 H53 118.8 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(13) . . ?
C18 C17 H17 120.5 . . ?
C58 C57 H57 120.4 . . ?
C56 C57 C58 119.1(11) . . ?
C56 C57 H57 120.4 . . ?
C8 C3 C2 124.3(11) . . ?
C4 C3 C8 116.9(12) . . ?
C4 C3 C2 118.8(13) . . ?
C34 C39 H39 120.3 . . ?
C38 C39 C34 119.4(12) . . ?
C38 C39 H39 120.3 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(12) . . ?
C30 C29 H29 119.6 . . ?
P2 C14 H14A 110.1 . . ?
P2 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 P2 107.9(8) . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
P3 C15 H15A 109.4 . . ?
P3 C15 H15B 109.4 . . ?
C14 C15 P3 111.3(7) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(13) . . ?
C25 C24 H24 120.2 . . ?
C61 C62 H62 118.9 . . ?
C63 C62 C61 122.2(12) . . ?
C63 C62 H62 118.9 . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C32 C31 C30 119.0(11) . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.3(13) . . ?
C51 C50 H50 119.9 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(14) . . ?
C19 C18 H18 120.0 . . ?
C39 C38 H38 118.8 . . ?
C39 C38 C37 122.3(12) . . ?
C37 C38 H38 118.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(13) . . ?
C24 C23 H23 119.7 . . ?
C7 C6 C9 120.8(13) . . ?
C7 C6 C5 118.0(11) . . ?
C5 C6 C9 121.2(13) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(12) . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.8(13) . . ?
C43 C44 H44 119.6 . . ?
C46 C45 H45 120.7 . . ?
C44 C45 C46 118.7(12) . . ?
C44 C45 H45 120.7 . . ?
C38 C37 C36 118.3(12) . . ?
C38 C37 H37 120.8 . . ?
C36 C37 H37 120.8 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.3(12) . . ?
C7 C8 H8 119.4 . . ?
C1 C2 C3 174.4(13) . . ?
C53 C52 H52 119.9 . . ?
C53 C52 C51 120.2(13) . . ?
C51 C52 H52 119.9 . . ?
C42 C43 C44 121.5(13) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.3(11) . . ?
C36 C35 H35 119.4 . . ?
C50 C51 H51 120.5 . . ?
C52 C51 C50 119.0(12) . . ?
C52 C51 H51 120.5 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0(12) . . ?
C63 C64 H64 120.0 . . ?
C62 C63 C64 118.3(11) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
P1 C10 Si1 171.9(10) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(11) . . ?
C31 C30 H30 119.7 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.1(13) . . ?
C26 C25 H25 120.0 . . ?
C28 C33 H33 120.2 . . ?
C28 C33 C32 119.6(11) . . ?
C32 C33 H33 120.2 . . ?
C6 C7 C8 121.2(12) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C31 C32 C33 121.2(13) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C19 C18 120.9(12) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(15) . . ?
C5 C4 H4 119.3 . . ?
C22 C27 H27 119.9 . . ?
C22 C27 C26 120.1(13) . . ?
C26 C27 H27 119.9 . . ?
C25 C26 C27 120.3(15) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(14) . . ?
C4 C5 H5 119.4 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl1 C66 Cl2 117.1(14) . . ?
Cl1 C66 H66A 108.0 . . ?
Cl1 C66 H66B 108.0 . . ?
Cl2 C66 H66A 108.0 . . ?
Cl2 C66 H66B 108.0 . . ?
H66A C66 H66B 107.3 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.744
_oxdiff_exptl_absorpt_empirical_full_min 0.777
####################################################################### 
# 
# 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_skf_3081
_database_code_depnum_ccdc_archive 'CCDC 1902214'
loop_
_audit_author_name
_audit_author_address
'Ian Crossley'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2018-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H52 F P5 Ru, 2(C6 H6)'
_chemical_formula_sum            'C73 H64 F P5 Ru'
_chemical_formula_weight         1216.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C142 H128 F4 P12 Ru2 '
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1652(5)
_cell_length_b                   15.8226(6)
_cell_length_c                   17.5577(5)
_cell_angle_alpha                98.356(3)
_cell_angle_beta                 93.032(3)
_cell_angle_gamma                104.248(3)
_cell_volume                     2961.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.1620
_cell_measurement_theta_min      4.0710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18469
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         4.103
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -58.00   1.00    7.50    --  -36.88-178.00 -60.00   37
  2  ω   -104.00 -77.00   1.00    7.50    --  -36.88-178.00 150.00   27
  3  ω     10.00  97.00   1.00    7.50    --   36.88  77.00  90.00   87
  4  ω     58.00 104.00   1.00    7.50    --   36.88  57.00   0.00   46
  5  ω    -19.00  75.00   1.00    7.50    --   36.88 -99.00-180.00   94
  6  ω    -25.00  76.00   1.00    7.50    --   36.88 -99.00 -30.00  101
  7  ω    -34.00  45.00   1.00    7.50    --   36.88 -19.00-180.00   79
  8  ω     39.00 173.00   1.00   25.00    --  107.00   0.00 -30.00  134
  9  ω     89.00 116.00   1.00   25.00    --  107.00 -93.00 -25.47   27
 10  ω     77.00 139.00   1.00   25.00    --  107.00 -93.00-115.47   62
 11  ω     46.00 124.00   1.00   25.00    --  107.00 -45.00 150.00   78
 12  ω     39.00 124.00   1.00   25.00    --  107.00 -45.00  30.00   85
 13  ω     39.00 116.00   1.00   25.00    --  107.00 -45.00-120.00   77
 14  ω     43.00 114.00   1.00   25.00    --  107.00 -30.00 -60.00   71
 15  ω     74.00 131.00   1.00   25.00    --  107.00 -91.00 169.89   57
 16  ω    101.00 170.00   1.00   25.00    --  107.00  30.00-180.00   69
 17  ω     90.00 116.00   1.00   25.00    --  107.00  61.00-180.00   26
 18  ω     39.00  71.00   1.00   25.00    --  107.00 -91.00 169.89   32
 19  ω     42.00 106.00   1.00   25.00    --  107.00 -92.00  35.43   64
 20  ω    106.00 133.00   1.00   25.00    --  107.00  61.00-150.00   27
 21  ω     75.00 139.00   1.00   25.00    --  107.00 -93.00  85.43   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0682770000
_diffrn_orient_matrix_UB_12      0.0843378000
_diffrn_orient_matrix_UB_13      -0.0295473000
_diffrn_orient_matrix_UB_21      -0.1158632000
_diffrn_orient_matrix_UB_22      0.0359709000
_diffrn_orient_matrix_UB_23      0.0074739000
_diffrn_orient_matrix_UB_31      0.0485201000
_diffrn_orient_matrix_UB_32      0.0442918000
_diffrn_orient_matrix_UB_33      0.0836884000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8756
_reflns_number_total             10532
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      0.969
_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)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0917
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C11(H11A,H11B), C10(H10A,H10B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C45(H45), C13(H13), C19(H19), C39(H39), C29(H29), C43(H43),
 C31(H31), C34(H34), C42(H42), C17(H17), C49(H49), C61(H61), C33(H33), C51(H51),
  C27(H27), C9(H9), C32(H32), C55(H55), C21(H21), C57(H57), C20(H20), C5(H5),
 C28(H28), C46(H46), C15(H15), C58(H58), C26(H26), C22(H22), C66(H66), C8(H8),
 C25(H25), C67(H67), C54(H54), C47(H47), C40(H40), C48(H48), C65(H65), C41(H41),
  C23(H23), C14(H14), C53(H53), C60(H60), C62(H62), C16(H16), C64(H64),
 C72(H72), C52(H52), C73(H73), C6(H6), C68(H68), C59(H59), C71(H71), C69(H69),
 C63(H63), C70(H70)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.18594(2) 0.73762(2) 0.73613(2) 0.01714(6) Uani 1 1 d . . . . .
P2 P 0.27543(6) 0.77872(4) 0.86657(4) 0.01984(13) Uani 1 1 d . . . . .
P5 P -0.00160(6) 0.63570(4) 0.75435(4) 0.02049(13) Uani 1 1 d . . . . .
P4 P 0.11833(6) 0.68490(4) 0.60401(4) 0.02092(13) Uani 1 1 d . . . . .
P3 P 0.36392(6) 0.84520(4) 0.71163(4) 0.01946(13) Uani 1 1 d . . . . .
P1 P 0.02243(8) 0.90856(5) 0.76532(5) 0.03850(18) Uani 1 1 d . . . . .
C1 C 0.0908(2) 0.83847(17) 0.75152(14) 0.0218(5) Uani 1 1 d . . . . .
F1 F 0.5930(3) 0.32663(17) 0.74236(16) 0.0799(9) Uani 1 1 d . . . . .
C56 C -0.0019(2) 0.52265(16) 0.76927(16) 0.0248(5) Uani 1 1 d . . . . .
C44 C 0.0545(2) 0.74932(17) 0.54040(16) 0.0255(5) Uani 1 1 d . . . . .
C30 C 0.3487(2) 0.93531(16) 0.65984(16) 0.0224(5) Uani 1 1 d . . . . .
C12 C 0.2939(3) 0.69820(16) 0.92947(15) 0.0242(5) Uani 1 1 d . . . . .
C2 C 0.2777(2) 0.63963(16) 0.73235(15) 0.0220(5) Uani 1 1 d . . . . .
C35 C 0.3725(3) 0.93268(17) 0.58259(16) 0.0272(6) Uani 1 1 d . . . . .
H35 H 0.396876 0.884850 0.556914 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3990(3) 0.51579(17) 0.73285(16) 0.0282(6) Uani 1 1 d . . . . .
C45 C 0.0589(3) 0.83700(18) 0.56557(17) 0.0284(6) Uani 1 1 d . . . . .
H45 H 0.098965 0.864772 0.613795 0.034 Uiso 1 1 calc R . . . .
C13 C 0.2174(3) 0.68202(18) 0.98936(17) 0.0327(6) Uani 1 1 d . . . . .
H13 H 0.158081 0.713578 0.998769 0.039 Uiso 1 1 calc R . . . .
C19 C 0.0988(3) 0.84932(17) 0.94063(16) 0.0280(6) Uani 1 1 d . . . . .
H19 H 0.042297 0.807026 0.905074 0.034 Uiso 1 1 calc R . . . .
C39 C 0.2785(3) 0.6844(2) 0.48566(17) 0.0332(6) Uani 1 1 d . . . . .
H39 H 0.263805 0.738418 0.479279 0.040 Uiso 1 1 calc R . . . .
C24 C 0.5006(2) 0.81811(17) 0.66927(16) 0.0246(5) Uani 1 1 d . . . . .
C38 C 0.2193(2) 0.63789(17) 0.54077(16) 0.0260(5) Uani 1 1 d . . . . .
C37 C -0.0978(2) 0.61554(17) 0.66239(16) 0.0272(6) Uani 1 1 d . . . . .
H37A H -0.171876 0.568110 0.662235 0.033 Uiso 1 1 calc R . . . .
H37B H -0.122565 0.668359 0.654112 0.033 Uiso 1 1 calc R . . . .
C29 C 0.5016(3) 0.73212(18) 0.63956(17) 0.0286(6) Uani 1 1 d . . . . .
H29 H 0.431798 0.685999 0.640561 0.034 Uiso 1 1 calc R . . . .
C43 C 0.2429(3) 0.55687(18) 0.54962(17) 0.0302(6) Uani 1 1 d . . . . .
H43 H 0.204395 0.525294 0.586248 0.036 Uiso 1 1 calc R . . . .
C31 C 0.3105(3) 1.00751(17) 0.69664(17) 0.0275(6) Uani 1 1 d . . . . .
H31 H 0.293044 1.010179 0.747998 0.033 Uiso 1 1 calc R . . . .
C50 C -0.1067(2) 0.66412(16) 0.82478(16) 0.0266(6) Uani 1 1 d . . . . .
C34 C 0.3603(3) 1.00089(19) 0.54353(17) 0.0321(6) Uani 1 1 d . . . . .
H34 H 0.376441 0.998326 0.491941 0.039 Uiso 1 1 calc R . . . .
C42 C 0.3241(3) 0.5234(2) 0.50356(19) 0.0386(7) Uani 1 1 d . . . . .
H42 H 0.339170 0.469321 0.509465 0.046 Uiso 1 1 calc R . . . .
C18 C 0.2246(3) 0.85827(16) 0.93607(15) 0.0242(5) Uani 1 1 d . . . . .
C11 C 0.4373(2) 0.90538(16) 0.80745(16) 0.0258(5) Uani 1 1 d . . . . .
H11A H 0.521328 0.939046 0.803308 0.031 Uiso 1 1 calc R . . . .
H11B H 0.390333 0.945773 0.828819 0.031 Uiso 1 1 calc R . . . .
C17 C 0.3820(3) 0.65056(18) 0.91668(17) 0.0301(6) Uani 1 1 d . . . . .
H17 H 0.433700 0.660874 0.877353 0.036 Uiso 1 1 calc R . . . .
C3 C 0.3314(3) 0.58139(17) 0.73191(16) 0.0268(6) Uani 1 1 d . . . . .
C49 C -0.0024(3) 0.7095(2) 0.46693(17) 0.0352(6) Uani 1 1 d . . . . .
H49 H -0.004461 0.650908 0.448941 0.042 Uiso 1 1 calc R . . . .
C61 C -0.0911(3) 0.44848(18) 0.73209(19) 0.0351(7) Uani 1 1 d . . . . .
H61 H -0.151529 0.454572 0.696278 0.042 Uiso 1 1 calc R . . . .
C33 C 0.3243(3) 1.0725(2) 0.5808(2) 0.0368(7) Uani 1 1 d . . . . .
H33 H 0.317424 1.118540 0.554803 0.044 Uiso 1 1 calc R . . . .
C51 C -0.1104(3) 0.63442(19) 0.89517(19) 0.0374(7) Uani 1 1 d . . . . .
H51 H -0.063875 0.595456 0.905676 0.045 Uiso 1 1 calc R . . . .
C27 C 0.7099(3) 0.7821(2) 0.60543(19) 0.0368(7) Uani 1 1 d . . . . .
H27 H 0.779465 0.770030 0.583966 0.044 Uiso 1 1 calc R . . . .
C9 C 0.3434(3) 0.42680(19) 0.7035(2) 0.0392(7) Uani 1 1 d . . . . .
H9 H 0.261483 0.409843 0.681939 0.047 Uiso 1 1 calc R . . . .
C32 C 0.2987(3) 1.07508(19) 0.65701(19) 0.0351(7) Uani 1 1 d . . . . .
H32 H 0.273214 1.122702 0.682075 0.042 Uiso 1 1 calc R . . . .
C55 C -0.1789(3) 0.72128(19) 0.80971(19) 0.0338(6) Uani 1 1 d . . . . .
H55 H -0.178819 0.740734 0.762210 0.041 Uiso 1 1 calc R . . . .
C21 C 0.1384(3) 0.9669(2) 1.04909(18) 0.0390(7) Uani 1 1 d . . . . .
H21 H 0.109753 1.003089 1.086473 0.047 Uiso 1 1 calc R . . . .
C57 C 0.0889(3) 0.51148(18) 0.82197(18) 0.0325(6) Uani 1 1 d . . . . .
H57 H 0.150441 0.560329 0.846400 0.039 Uiso 1 1 calc R . . . .
C20 C 0.0552(3) 0.90206(19) 0.99710(18) 0.0351(7) Uani 1 1 d . . . . .
H20 H -0.029749 0.893885 1.000002 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4383(2) 0.83541(17) 0.85886(16) 0.0265(5) Uani 1 1 d . . . . .
H10A H 0.479408 0.862987 0.909633 0.032 Uiso 1 1 calc R . . . .
H10B H 0.482140 0.793538 0.836184 0.032 Uiso 1 1 calc R . . . .
C36 C -0.0180(3) 0.59002(17) 0.59942(16) 0.0276(6) Uani 1 1 d . . . . .
H36A H -0.064414 0.577526 0.549028 0.033 Uiso 1 1 calc R . . . .
H36B H 0.007954 0.537804 0.608292 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5235(3) 0.5387(2) 0.76282(19) 0.0367(7) Uani 1 1 d . . . . .
H5 H 0.562949 0.597889 0.780512 0.044 Uiso 1 1 calc R . . . .
C28 C 0.6066(3) 0.7147(2) 0.60829(19) 0.0360(7) Uani 1 1 d . . . . .
H28 H 0.606812 0.656737 0.589121 0.043 Uiso 1 1 calc R . . . .
C46 C 0.0041(3) 0.8841(2) 0.51955(19) 0.0366(7) Uani 1 1 d . . . . .
H46 H 0.006224 0.942755 0.537427 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3183(4) 0.5715(2) 1.0208(2) 0.0450(8) Uani 1 1 d . . . . .
H15 H 0.326432 0.529247 1.051021 0.054 Uiso 1 1 calc R . . . .
C58 C 0.0879(3) 0.4283(2) 0.8381(2) 0.0418(8) Uani 1 1 d . . . . .
H58 H 0.148092 0.421773 0.873830 0.050 Uiso 1 1 calc R . . . .
C26 C 0.7099(3) 0.8682(2) 0.6347(2) 0.0391(7) Uani 1 1 d . . . . .
H26 H 0.779566 0.913999 0.632670 0.047 Uiso 1 1 calc R . . . .
C22 C 0.2640(3) 0.9773(2) 1.04503(18) 0.0405(7) Uani 1 1 d . . . . .
H22 H 0.320114 1.020977 1.079682 0.049 Uiso 1 1 calc R . . . .
C66 C 0.3783(4) 0.1309(2) 0.9124(2) 0.0453(8) Uani 1 1 d . . . . .
H66 H 0.418193 0.093609 0.933784 0.054 Uiso 1 1 calc R . . . .
C8 C 0.4103(4) 0.3633(2) 0.7064(2) 0.0526(10) Uani 1 1 d . . . . .
H8 H 0.373811 0.304166 0.686732 0.063 Uiso 1 1 calc R . . . .
C25 C 0.6066(3) 0.88648(18) 0.66687(19) 0.0332(6) Uani 1 1 d . . . . .
H25 H 0.607695 0.944407 0.686994 0.040 Uiso 1 1 calc R . . . .
C67 C 0.4453(3) 0.2147(2) 0.90505(19) 0.0456(8) Uani 1 1 d . . . . .
H67 H 0.529668 0.233529 0.921166 0.055 Uiso 1 1 calc R . . . .
C54 C -0.2510(3) 0.7494(2) 0.8655(2) 0.0442(8) Uani 1 1 d . . . . .
H54 H -0.297972 0.788166 0.855259 0.053 Uiso 1 1 calc R . . . .
C47 C -0.0531(3) 0.8441(2) 0.4478(2) 0.0415(8) Uani 1 1 d . . . . .
H47 H -0.090135 0.875592 0.417118 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3593(3) 0.6501(2) 0.44028(19) 0.0438(8) Uani 1 1 d . . . . .
H40 H 0.398232 0.681314 0.403585 0.053 Uiso 1 1 calc R . . . .
C48 C -0.0558(3) 0.7563(2) 0.42067(19) 0.0432(8) Uani 1 1 d . . . . .
H48 H -0.093370 0.729455 0.371660 0.052 Uiso 1 1 calc R . . . .
C65 C 0.2547(4) 0.1018(2) 0.8889(2) 0.0449(8) Uani 1 1 d . . . . .
H65 H 0.210941 0.045271 0.894627 0.054 Uiso 1 1 calc R . . . .
C41 C 0.3821(3) 0.5699(2) 0.44934(19) 0.0446(8) Uani 1 1 d . . . . .
H41 H 0.436385 0.547362 0.418931 0.054 Uiso 1 1 calc R . . . .
C23 C 0.3075(3) 0.92304(18) 0.98952(18) 0.0328(6) Uani 1 1 d . . . . .
H23 H 0.392419 0.929965 0.988014 0.039 Uiso 1 1 calc R . . . .
C14 C 0.2296(3) 0.6190(2) 1.0347(2) 0.0451(8) Uani 1 1 d . . . . .
H14 H 0.178677 0.608576 1.074401 0.054 Uiso 1 1 calc R . . . .
C53 C -0.2533(3) 0.7203(2) 0.9355(2) 0.0539(10) Uani 1 1 d . . . . .
H53 H -0.301571 0.739276 0.972596 0.065 Uiso 1 1 calc R . . . .
C60 C -0.0903(3) 0.36481(19) 0.7483(2) 0.0464(9) Uani 1 1 d . . . . .
H60 H -0.149886 0.315344 0.722902 0.056 Uiso 1 1 calc R . . . .
C62 C 0.3866(4) 0.2695(2) 0.8739(2) 0.0522(9) Uani 1 1 d . . . . .
H62 H 0.430775 0.326418 0.869529 0.063 Uiso 1 1 calc R . . . .
C16 C 0.3937(3) 0.58747(19) 0.96219(19) 0.0390(7) Uani 1 1 d . . . . .
H16 H 0.452922 0.555833 0.952920 0.047 Uiso 1 1 calc R . . . .
C64 C 0.1951(3) 0.1563(3) 0.8567(2) 0.0496(8) Uani 1 1 d . . . . .
H64 H 0.110861 0.136873 0.840277 0.060 Uiso 1 1 calc R . . . .
C72 C 0.7742(3) 0.1217(2) 0.6462(2) 0.0462(8) Uani 1 1 d . . . . .
H72 H 0.796432 0.118520 0.595749 0.055 Uiso 1 1 calc R . . . .
C52 C -0.1835(4) 0.6626(2) 0.9504(2) 0.0521(10) Uani 1 1 d . . . . .
H52 H -0.185272 0.642442 0.997601 0.063 Uiso 1 1 calc R . . . .
C73 C 0.6612(3) 0.1377(2) 0.6626(2) 0.0455(8) Uani 1 1 d . . . . .
H73 H 0.607294 0.144387 0.623037 0.055 Uiso 1 1 calc R . . . .
C6 C 0.5899(3) 0.4755(2) 0.7669(2) 0.0459(8) Uani 1 1 d . . . . .
H6 H 0.671946 0.491346 0.788050 0.055 Uiso 1 1 calc R . . . .
C68 C 0.6284(3) 0.1437(2) 0.7372(2) 0.0468(8) Uani 1 1 d . . . . .
H68 H 0.552443 0.154407 0.748305 0.056 Uiso 1 1 calc R . . . .
C59 C -0.0019(3) 0.35508(19) 0.8015(2) 0.0463(9) Uani 1 1 d . . . . .
H59 H -0.002538 0.299339 0.812801 0.056 Uiso 1 1 calc R . . . .
C71 C 0.8538(3) 0.1106(2) 0.7042(2) 0.0503(9) Uani 1 1 d . . . . .
H71 H 0.929447 0.099325 0.693039 0.060 Uiso 1 1 calc R . . . .
C7 C 0.5304(4) 0.3895(2) 0.7388(2) 0.0492(10) Uani 1 1 d . . . . .
C69 C 0.7089(4) 0.1336(2) 0.7955(2) 0.0546(10) Uani 1 1 d . . . . .
H69 H 0.687878 0.138485 0.846199 0.065 Uiso 1 1 calc R . . . .
C63 C 0.2616(4) 0.2407(3) 0.8489(2) 0.0555(10) Uani 1 1 d . . . . .
H63 H 0.222129 0.277760 0.826795 0.067 Uiso 1 1 calc R . . . .
C70 C 0.8207(4) 0.1163(3) 0.7786(2) 0.0559(10) Uani 1 1 d . . . . .
H70 H 0.874079 0.108369 0.817905 0.067 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P2 2.3816(7) . ?
Ru1 P5 2.3762(6) . ?
Ru1 P4 2.3640(7) . ?
Ru1 P3 2.3811(6) . ?
Ru1 C1 2.118(3) . ?
Ru1 C2 2.054(2) . ?
P2 C12 1.844(3) . ?
P2 C18 1.837(3) . ?
P2 C10 1.840(3) . ?
P5 C56 1.844(2) . ?
P5 C37 1.833(3) . ?
P5 C50 1.833(3) . ?
P4 C44 1.843(3) . ?
P4 C38 1.834(3) . ?
P4 C36 1.845(3) . ?
P3 C30 1.835(3) . ?
P3 C24 1.848(3) . ?
P3 C11 1.848(3) . ?
P1 C1 1.493(3) . ?
F1 C7 1.356(3) . ?
C56 C61 1.388(4) . ?
C56 C57 1.397(4) . ?
C44 C45 1.381(4) . ?
C44 C49 1.395(4) . ?
C30 C35 1.393(4) . ?
C30 C31 1.399(4) . ?
C12 C13 1.403(4) . ?
C12 C17 1.388(4) . ?
C2 C3 1.216(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.390(4) . ?
C4 C3 1.427(4) . ?
C4 C9 1.399(4) . ?
C4 C5 1.400(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.384(4) . ?
C19 C20 1.389(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.396(4) . ?
C39 C40 1.391(4) . ?
C24 C29 1.388(4) . ?
C24 C25 1.401(4) . ?
C38 C43 1.399(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C36 1.527(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.391(4) . ?
C43 H43 0.9300 . ?
C43 C42 1.395(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.386(4) . ?
C50 C51 1.384(4) . ?
C50 C55 1.393(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.383(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.379(5) . ?
C18 C23 1.396(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C10 1.528(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.392(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.380(4) . ?
C61 H61 0.9300 . ?
C61 C60 1.396(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.380(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.394(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(4) . ?
C27 C26 1.384(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.397(5) . ?
C32 H32 0.9300 . ?
C55 H55 0.9300 . ?
C55 C54 1.392(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(5) . ?
C21 C22 1.378(5) . ?
C57 H57 0.9300 . ?
C57 C58 1.383(4) . ?
C20 H20 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C6 1.390(4) . ?
C28 H28 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.372(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.393(5) . ?
C15 C16 1.377(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.380(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.385(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.380(5) . ?
C66 C65 1.362(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.367(6) . ?
C25 H25 0.9300 . ?
C67 H67 0.9300 . ?
C67 C62 1.364(5) . ?
C54 H54 0.9300 . ?
C54 C53 1.373(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.393(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.384(5) . ?
C48 H48 0.9300 . ?
C65 H65 0.9300 . ?
C65 C64 1.376(5) . ?
C41 H41 0.9300 . ?
C23 H23 0.9300 . ?
C14 H14 0.9300 . ?
C53 H53 0.9300 . ?
C53 C52 1.381(6) . ?
C60 H60 0.9300 . ?
C60 C59 1.375(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.383(6) . ?
C16 H16 0.9300 . ?
C64 H64 0.9300 . ?
C64 C63 1.388(6) . ?
C72 H72 0.9300 . ?
C72 C73 1.382(5) . ?
C72 C71 1.375(5) . ?
C52 H52 0.9300 . ?
C73 H73 0.9300 . ?
C73 C68 1.376(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.378(6) . ?
C59 H59 0.9300 . ?
C71 H71 0.9300 . ?
C71 C70 1.373(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.381(6) . ?
C63 H63 0.9300 . ?
C70 H70 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P5 Ru1 P2 99.49(2) . . ?
P5 Ru1 P3 175.31(2) . . ?
P4 Ru1 P2 171.79(2) . . ?
P4 Ru1 P5 82.79(2) . . ?
P4 Ru1 P3 94.58(2) . . ?
P3 Ru1 P2 83.65(2) . . ?
C1 Ru1 P2 90.78(7) . . ?
C1 Ru1 P5 88.01(6) . . ?
C1 Ru1 P4 97.19(7) . . ?
C1 Ru1 P3 88.47(6) . . ?
C2 Ru1 P2 84.33(8) . . ?
C2 Ru1 P5 90.32(7) . . ?
C2 Ru1 P4 87.78(8) . . ?
C2 Ru1 P3 93.46(7) . . ?
C2 Ru1 C1 174.51(10) . . ?
C12 P2 Ru1 123.50(9) . . ?
C18 P2 Ru1 121.69(9) . . ?
C18 P2 C12 99.70(12) . . ?
C18 P2 C10 103.01(13) . . ?
C10 P2 Ru1 104.26(9) . . ?
C10 P2 C12 101.33(12) . . ?
C56 P5 Ru1 120.53(9) . . ?
C37 P5 Ru1 105.06(9) . . ?
C37 P5 C56 102.20(13) . . ?
C37 P5 C50 102.37(13) . . ?
C50 P5 Ru1 122.18(8) . . ?
C50 P5 C56 101.47(12) . . ?
C44 P4 Ru1 123.38(9) . . ?
C44 P4 C36 99.51(13) . . ?
C38 P4 Ru1 119.69(9) . . ?
C38 P4 C44 101.37(12) . . ?
C38 P4 C36 102.06(12) . . ?
C36 P4 Ru1 107.22(9) . . ?
C30 P3 Ru1 121.13(8) . . ?
C30 P3 C24 99.91(11) . . ?
C30 P3 C11 102.39(12) . . ?
C24 P3 Ru1 124.04(9) . . ?
C11 P3 Ru1 105.86(8) . . ?
C11 P3 C24 99.71(13) . . ?
P1 C1 Ru1 177.78(15) . . ?
C61 C56 P5 122.6(2) . . ?
C61 C56 C57 118.7(2) . . ?
C57 C56 P5 118.6(2) . . ?
C45 C44 P4 120.6(2) . . ?
C45 C44 C49 118.9(3) . . ?
C49 C44 P4 120.5(2) . . ?
C35 C30 P3 120.82(19) . . ?
C35 C30 C31 118.4(2) . . ?
C31 C30 P3 120.8(2) . . ?
C13 C12 P2 121.0(2) . . ?
C17 C12 P2 120.2(2) . . ?
C17 C12 C13 118.8(2) . . ?
C3 C2 Ru1 178.4(2) . . ?
C30 C35 H35 119.7 . . ?
C34 C35 C30 120.6(2) . . ?
C34 C35 H35 119.7 . . ?
C9 C4 C3 121.2(3) . . ?
C9 C4 C5 117.9(3) . . ?
C5 C4 C3 120.9(3) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(3) . . ?
C20 C19 H19 119.3 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C40 C39 C38 120.2(3) . . ?
C29 C24 P3 122.1(2) . . ?
C29 C24 C25 118.8(2) . . ?
C25 C24 P3 119.1(2) . . ?
C39 C38 P4 120.5(2) . . ?
C39 C38 C43 119.0(3) . . ?
C43 C38 P4 120.4(2) . . ?
P5 C37 H37A 110.5 . . ?
P5 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C36 C37 P5 106.34(19) . . ?
C36 C37 H37A 110.5 . . ?
C36 C37 H37B 110.5 . . ?
C24 C29 H29 119.9 . . ?
C24 C29 C28 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C38 C43 H43 120.0 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 120.0 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C51 C50 P5 121.3(2) . . ?
C51 C50 C55 118.9(3) . . ?
C55 C50 P5 119.7(2) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(3) . . ?
C33 C34 H34 119.8 . . ?
C43 C42 H42 119.8 . . ?
C41 C42 C43 120.4(3) . . ?
C41 C42 H42 119.8 . . ?
C19 C18 P2 119.1(2) . . ?
C19 C18 C23 118.1(2) . . ?
C23 C18 P2 122.6(2) . . ?
P3 C11 H11A 110.4 . . ?
P3 C11 H11B 110.4 . . ?
H11A C11 H11B 108.6 . . ?
C10 C11 P3 106.45(18) . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
C12 C17 H17 119.7 . . ?
C12 C17 C16 120.6(3) . . ?
C16 C17 H17 119.7 . . ?
C2 C3 C4 177.6(3) . . ?
C44 C49 H49 119.7 . . ?
C48 C49 C44 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C56 C61 H61 119.9 . . ?
C56 C61 C60 120.2(3) . . ?
C60 C61 H61 119.9 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 H33 120.3 . . ?
C50 C51 H51 119.8 . . ?
C50 C51 C52 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C28 C27 H27 120.2 . . ?
C28 C27 C26 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C50 C55 H55 119.9 . . ?
C54 C55 C50 120.2(3) . . ?
C54 C55 H55 119.9 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.5(3) . . ?
C58 C57 H57 119.7 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
P2 C10 H10A 110.3 . . ?
P2 C10 H10B 110.3 . . ?
C11 C10 P2 107.15(18) . . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
P4 C36 H36A 110.4 . . ?
P4 C36 H36B 110.4 . . ?
C37 C36 P4 106.79(18) . . ?
C37 C36 H36A 110.4 . . ?
C37 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.1 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.7 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0(3) . . ?
C47 C46 H46 120.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.7(3) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(3) . . ?
C59 C58 H58 119.8 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C65 C66 C67 121.3(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 118.9(3) . . ?
C7 C8 H8 120.5 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.9 . . ?
C66 C67 H67 120.3 . . ?
C62 C67 C66 119.3(4) . . ?
C62 C67 H67 120.3 . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C49 C48 C47 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C66 C65 H65 120.1 . . ?
C66 C65 C64 119.7(3) . . ?
C64 C65 H65 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C13 C14 C15 120.0(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C54 C53 H53 120.2 . . ?
C54 C53 C52 119.5(3) . . ?
C52 C53 H53 120.2 . . ?
C61 C60 H60 119.8 . . ?
C59 C60 C61 120.4(3) . . ?
C59 C60 H60 119.8 . . ?
C67 C62 H62 119.9 . . ?
C67 C62 C63 120.1(3) . . ?
C63 C62 H62 119.9 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C65 C64 H64 120.3 . . ?
C65 C64 C63 119.4(4) . . ?
C63 C64 H64 120.3 . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C71 C72 C73 120.3(4) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.8 . . ?
C72 C73 H73 119.9 . . ?
C68 C73 C72 120.2(4) . . ?
C68 C73 H73 119.9 . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.7(3) . . ?
C7 C6 H6 121.1 . . ?
C73 C68 H68 120.2 . . ?
C73 C68 C69 119.5(4) . . ?
C69 C68 H68 120.2 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.7(3) . . ?
C60 C59 H59 120.1 . . ?
C72 C71 H71 120.3 . . ?
C70 C71 C72 119.5(4) . . ?
C70 C71 H71 120.3 . . ?
F1 C7 C8 118.0(4) . . ?
F1 C7 C6 118.8(4) . . ?
C6 C7 C8 123.2(3) . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0(4) . . ?
C70 C69 H69 120.0 . . ?
C62 C63 C64 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C71 C70 C69 120.5(4) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.235
_oxdiff_exptl_absorpt_empirical_full_min 0.569
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
####################################################################### 
# 
# 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_skf2071
_database_code_depnum_ccdc_archive 'CCDC 1902216'
loop_
_audit_author_name
_audit_author_address
'Ian Crossley'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT232_skf2071             
;
PROBLEM: Hirshfeld Test Diff (M-X) Ru1 --P1 . 12.6 s.u.
RESPONSE: the bond lenght is consistent with similar complexes
;
# end Validation Reply Form
_audit_creation_date             2018-09-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H61 F P5 Ru Si, F6 P, C H2 Cl2'
_chemical_formula_sum            'C65 H63 Cl2 F7 P6 Ru Si'
_chemical_formula_weight         1363.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H63Cl2F7P6RuSi
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'
Si Si 0.0817 0.0704 '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'

_symmetry_space_group_name_H-M_alt 'P 21 21 21'
_cell_length_a                   13.4662(3)
_cell_length_b                   16.1621(4)
_cell_length_c                   28.4939(7)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     6201.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15594
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.1820
_cell_measurement_theta_min      3.9930
_cell_oxdiff_angle_alpha         90.011(2)
_cell_oxdiff_angle_beta          90.094(2)
_cell_oxdiff_angle_gamma         90.134(2)
_cell_oxdiff_length_a            13.4491(4)
_cell_oxdiff_length_b            16.1708(4)
_cell_oxdiff_length_c            28.5148(9)
_cell_oxdiff_measurement_reflns_used 15541
_cell_oxdiff_volume              6201.4(3)
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.44a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            39263
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         3.355
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_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    -83.00   1.00   1.00   75.00    --  -15.97 -57.00 -90.00   84
  2  ω     -4.00  56.00   1.00   75.00    --   16.75 -99.00  30.00   60
  3  ω    -32.00  18.00   1.00   75.00    --   16.75 -38.00-180.00   50
  4  ω     20.00  46.00   1.00   75.00    --   16.75  57.00 -30.00   26
  5  ω    -51.00  43.00   1.00   75.00    --   16.75 -77.00-180.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0268030000
_diffrn_orient_matrix_UB_12      0.0061239000
_diffrn_orient_matrix_UB_13      0.0211025000
_diffrn_orient_matrix_UB_21      0.0449508000
_diffrn_orient_matrix_UB_22      -0.0025091000
_diffrn_orient_matrix_UB_23      0.0129593000
_diffrn_orient_matrix_UB_31      0.0065125000
_diffrn_orient_matrix_UB_32      0.0433618000
_diffrn_orient_matrix_UB_33      -0.0022222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                12533
_reflns_number_total             13451
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.44a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.060
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 5179 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         13451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.050
_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)+(0.0364P)²+3.1471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C39(H39A,H39B), C13(H13A,H13B), C14(H14A,H14B), C65(H65A,H65B)
2.b Aromatic/amide H refined with riding coordinates:
 C64(H64), C51(H51), C52(H52), C63(H63), C16(H16), C60(H60), C62(H62),
 C26(H26), C48(H48), C42(H42), C61(H61), C28(H28), C32(H32), C38(H38), C46(H46),
  C18(H18), C54(H54), C22(H22), C49(H49), C58(H58), C50(H50), C19(H19),
 C57(H57), C20(H20), C17(H17), C25(H25), C34(H34), C55(H55), C31(H31), C37(H37),
  C56(H56), C43(H43), C8(H8), C29(H29), C5(H5), C4(H4), C23(H23), C45(H45),
 C24(H24), C36(H36), C30(H30), C7(H7), C44(H44), C35(H35)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.30112(2) 0.41186(2) 0.36890(2) 0.01571(7) Uani 1 1 d . . . . .
P5 P 0.14056(7) 0.37219(6) 0.40015(3) 0.0178(2) Uani 1 1 d . . . . .
P4 P 0.35762(8) 0.30149(6) 0.41771(3) 0.0176(2) Uani 1 1 d . . . . .
P2 P 0.24944(8) 0.50776(6) 0.30895(3) 0.0192(2) Uani 1 1 d . . . . .
P3 P 0.46345(8) 0.45218(6) 0.34269(4) 0.0195(2) Uani 1 1 d . . . . .
P1 P 0.31088(9) 0.50995(7) 0.42535(4) 0.0251(2) Uani 1 1 d . . . . .
P6 P 0.21368(9) -0.02092(7) 0.39168(4) 0.0318(3) Uani 1 1 d . . . . .
Cl1 Cl 0.59380(13) -0.09309(10) 0.33096(6) 0.0630(4) Uani 1 1 d . . . . .
Si1 Si 0.31343(15) 0.64468(10) 0.51444(5) 0.0517(4) Uani 1 1 d . . . . .
Cl2 Cl 0.5055(2) -0.21979(14) 0.39017(9) 0.1032(8) Uani 1 1 d . . . . .
F5 F 0.1240(2) -0.06213(19) 0.41908(12) 0.0550(9) Uani 1 1 d . . . . .
F6 F 0.1438(3) 0.05397(18) 0.37719(11) 0.0517(8) Uani 1 1 d . . . . .
F4 F 0.1806(3) -0.0704(2) 0.34619(11) 0.0584(9) Uani 1 1 d . . . . .
F3 F 0.2840(2) -0.0954(2) 0.40629(15) 0.0670(10) Uani 1 1 d . . . . .
F7 F 0.2458(4) 0.0289(2) 0.43664(12) 0.0769(12) Uani 1 1 d . . . . .
F2 F 0.3014(3) 0.0197(2) 0.36227(14) 0.0698(10) Uani 1 1 d . . . . .
C1 C 0.2821(3) 0.3206(2) 0.32013(14) 0.0211(8) Uani 1 1 d . . . . .
F1 F 0.1895(3) 0.0390(2) 0.15243(11) 0.0635(10) Uani 1 1 d . . . . .
C27 C 0.5645(3) 0.4674(3) 0.38442(14) 0.0249(9) Uani 1 1 d . . . . .
C41 C 0.4565(3) 0.2305(2) 0.40036(14) 0.0211(8) Uani 1 1 d . . . . .
C21 C 0.1790(3) 0.6003(2) 0.32605(14) 0.0232(8) Uani 1 1 d . . . . .
C40 C 0.1625(3) 0.2821(2) 0.43876(14) 0.0220(8) Uani 1 1 d . . . . .
H40A H 0.173071 0.301618 0.471309 0.026 Uiso 1 1 calc R . . . .
H40B H 0.102925 0.246199 0.438608 0.026 Uiso 1 1 calc R . . . .
C64 C 0.0480(3) 0.2565(3) 0.34154(14) 0.0236(8) Uani 1 1 d . . . . .
H64 H 0.103405 0.222170 0.348371 0.028 Uiso 1 1 calc R . . . .
C33 C 0.5293(3) 0.3985(3) 0.29559(14) 0.0265(9) Uani 1 1 d . . . . .
C59 C 0.0412(3) 0.3350(2) 0.36184(13) 0.0206(8) Uani 1 1 d . . . . .
C51 C 0.3892(3) 0.2975(3) 0.56132(15) 0.0293(10) Uani 1 1 d . . . . .
H51 H 0.366195 0.265340 0.587026 0.035 Uiso 1 1 calc R . . . .
C15 C 0.1830(3) 0.4784(3) 0.25587(13) 0.0244(9) Uani 1 1 d . . . . .
C52 C 0.3598(3) 0.2782(3) 0.51632(14) 0.0246(9) Uani 1 1 d . . . . .
H52 H 0.317285 0.232155 0.511314 0.029 Uiso 1 1 calc R . . . .
C39 C 0.2517(3) 0.2320(2) 0.42332(14) 0.0219(8) Uani 1 1 d . . . . .
H39A H 0.237945 0.204944 0.392836 0.026 Uiso 1 1 calc R . . . .
H39B H 0.266357 0.188422 0.446753 0.026 Uiso 1 1 calc R . . . .
C13 C 0.3634(3) 0.5531(3) 0.28313(15) 0.0274(9) Uani 1 1 d . . . . .
H13A H 0.384249 0.519595 0.255760 0.033 Uiso 1 1 calc R . . . .
H13B H 0.348931 0.609824 0.271920 0.033 Uiso 1 1 calc R . . . .
C47 C 0.3912(3) 0.3248(2) 0.47814(13) 0.0195(8) Uani 1 1 d . . . . .
C53 C 0.0726(3) 0.4426(3) 0.43890(14) 0.0229(8) Uani 1 1 d . . . . .
C63 C -0.0254(4) 0.2286(3) 0.31164(16) 0.0316(10) Uani 1 1 d . . . . .
H63 H -0.019245 0.175776 0.297245 0.038 Uiso 1 1 calc R . . . .
C16 C 0.1926(4) 0.5274(3) 0.21598(15) 0.0344(10) Uani 1 1 d . . . . .
H16 H 0.238600 0.571940 0.215874 0.041 Uiso 1 1 calc R . . . .
C14 C 0.4479(3) 0.5563(3) 0.31868(16) 0.0267(9) Uani 1 1 d . . . . .
H14A H 0.431748 0.595774 0.344119 0.032 Uiso 1 1 calc R . . . .
H14B H 0.509940 0.574615 0.303257 0.032 Uiso 1 1 calc R . . . .
C60 C -0.0416(3) 0.3831(3) 0.35219(15) 0.0295(10) Uani 1 1 d . . . . .
H60 H -0.047511 0.436641 0.365724 0.035 Uiso 1 1 calc R . . . .
C62 C -0.1072(4) 0.2768(3) 0.30262(17) 0.0378(11) Uani 1 1 d . . . . .
H62 H -0.157821 0.257075 0.282298 0.045 Uiso 1 1 calc R . . . .
C26 C 0.0806(4) 0.6109(3) 0.31295(17) 0.0345(11) Uani 1 1 d . . . . .
H26 H 0.048499 0.570007 0.294406 0.041 Uiso 1 1 calc R . . . .
C48 C 0.4557(3) 0.3909(3) 0.48679(15) 0.0267(9) Uani 1 1 d . . . . .
H48 H 0.479170 0.423154 0.461232 0.032 Uiso 1 1 calc R . . . .
C42 C 0.4379(3) 0.1717(3) 0.36569(17) 0.0319(10) Uani 1 1 d . . . . .
H42 H 0.374870 0.169792 0.350722 0.038 Uiso 1 1 calc R . . . .
C2 C 0.2657(3) 0.2671(3) 0.29287(15) 0.0278(9) Uani 1 1 d . . . . .
C61 C -0.1158(4) 0.3538(3) 0.32299(17) 0.0367(11) Uani 1 1 d . . . . .
H61 H -0.172857 0.386747 0.316985 0.044 Uiso 1 1 calc R . . . .
C28 C 0.6391(3) 0.4092(3) 0.38872(15) 0.0333(10) Uani 1 1 d . . . . .
H28 H 0.640153 0.362712 0.368325 0.040 Uiso 1 1 calc R . . . .
C32 C 0.5666(4) 0.5371(3) 0.41380(16) 0.0340(10) Uani 1 1 d . . . . .
H32 H 0.517139 0.578742 0.410946 0.041 Uiso 1 1 calc R . . . .
C38 C 0.6063(4) 0.4371(3) 0.27199(16) 0.0384(12) Uani 1 1 d . . . . .
H38 H 0.622154 0.492997 0.279165 0.046 Uiso 1 1 calc R . . . .
C46 C 0.5487(3) 0.2309(3) 0.42191(17) 0.0307(10) Uani 1 1 d . . . . .
H46 H 0.562352 0.270287 0.445784 0.037 Uiso 1 1 calc R . . . .
C18 C 0.0683(4) 0.4482(3) 0.17665(17) 0.0403(12) Uani 1 1 d . . . . .
H18 H 0.028326 0.438401 0.149747 0.048 Uiso 1 1 calc R . . . .
C54 C 0.0662(4) 0.5263(3) 0.42956(18) 0.0335(11) Uani 1 1 d . . . . .
H54 H 0.100666 0.548376 0.403328 0.040 Uiso 1 1 calc R . . . .
C22 C 0.2238(3) 0.6606(2) 0.35305(15) 0.0284(10) Uani 1 1 d . . . . .
H22 H 0.291227 0.654270 0.362163 0.034 Uiso 1 1 calc R . . . .
C49 C 0.4858(3) 0.4101(3) 0.53180(15) 0.0300(9) Uani 1 1 d . . . . .
H49 H 0.529568 0.455242 0.537107 0.036 Uiso 1 1 calc R . . . .
C58 C 0.0212(3) 0.4125(3) 0.47769(15) 0.0324(9) Uani 1 1 d . . . . .
H58 H 0.022435 0.354914 0.484451 0.039 Uiso 1 1 calc R . . . .
C3 C 0.2486(3) 0.2060(3) 0.25726(15) 0.0291(9) Uani 1 1 d . . . . .
C50 C 0.4521(3) 0.3633(3) 0.56901(14) 0.0282(9) Uani 1 1 d . . . . .
H50 H 0.472244 0.376597 0.600064 0.034 Uiso 1 1 calc R . . . .
C19 C 0.0586(4) 0.3990(3) 0.21526(17) 0.0420(12) Uani 1 1 d . . . . .
H19 H 0.012275 0.354704 0.214959 0.050 Uiso 1 1 calc R . . . .
C57 C -0.0315(4) 0.4651(3) 0.50636(17) 0.0403(12) Uani 1 1 d . . . . .
H57 H -0.063679 0.443941 0.533495 0.048 Uiso 1 1 calc R . . . .
C20 C 0.1159(3) 0.4132(3) 0.25511(14) 0.0306(9) Uani 1 1 d . . . . .
H20 H 0.109038 0.378382 0.281760 0.037 Uiso 1 1 calc R . . . .
C17 C 0.1360(4) 0.5121(3) 0.17660(16) 0.0396(12) Uani 1 1 d . . . . .
H17 H 0.143807 0.545518 0.149437 0.048 Uiso 1 1 calc R . . . .
C25 C 0.0289(4) 0.6809(3) 0.3268(2) 0.0463(13) Uani 1 1 d . . . . .
H25 H -0.038286 0.688086 0.317417 0.056 Uiso 1 1 calc R . . . .
C34 C 0.5074(4) 0.3167(3) 0.2851(2) 0.0398(12) Uani 1 1 d . . . . .
H34 H 0.455301 0.289006 0.301157 0.048 Uiso 1 1 calc R . . . .
C55 C 0.0110(4) 0.5782(3) 0.4574(2) 0.0444(13) Uani 1 1 d . . . . .
H55 H 0.006540 0.635291 0.449873 0.053 Uiso 1 1 calc R . . . .
C31 C 0.6412(4) 0.5450(4) 0.44692(18) 0.0478(14) Uani 1 1 d . . . . .
H31 H 0.642668 0.592139 0.466798 0.057 Uiso 1 1 calc R . . . .
C37 C 0.6603(4) 0.3959(4) 0.23832(17) 0.0466(14) Uani 1 1 d . . . . .
H37 H 0.712478 0.423304 0.222187 0.056 Uiso 1 1 calc R . . . .
C56 C -0.0379(4) 0.5479(3) 0.49612(18) 0.0406(12) Uani 1 1 d . . . . .
H56 H -0.075727 0.583830 0.515542 0.049 Uiso 1 1 calc R . . . .
C43 C 0.5121(4) 0.1154(3) 0.35297(19) 0.0406(12) Uani 1 1 d . . . . .
H43 H 0.499556 0.075818 0.329055 0.049 Uiso 1 1 calc R . . . .
C9 C 0.3165(4) 0.5764(3) 0.46303(17) 0.0411(11) Uani 1 1 d . . . . .
C8 C 0.2019(4) 0.1310(3) 0.26711(16) 0.0321(9) Uani 1 1 d . . . . .
H8 H 0.183518 0.118515 0.298509 0.039 Uiso 1 1 calc R . . . .
C6 C 0.2104(4) 0.0934(3) 0.18751(17) 0.0408(11) Uani 1 1 d . . . . .
C29 C 0.7124(4) 0.4180(4) 0.42250(17) 0.0467(13) Uani 1 1 d . . . . .
H29 H 0.762548 0.377045 0.425603 0.056 Uiso 1 1 calc R . . . .
C5 C 0.2591(5) 0.1643(4) 0.17607(18) 0.0509(15) Uani 1 1 d . . . . .
H5 H 0.279981 0.174714 0.144778 0.061 Uiso 1 1 calc R . . . .
C4 C 0.2770(4) 0.2202(3) 0.21136(17) 0.0446(14) Uani 1 1 d . . . . .
H4 H 0.310131 0.270428 0.203955 0.054 Uiso 1 1 calc R . . . .
C23 C 0.1719(4) 0.7301(3) 0.36699(17) 0.0365(11) Uani 1 1 d . . . . .
H23 H 0.203722 0.771072 0.385562 0.044 Uiso 1 1 calc R . . . .
C45 C 0.6211(4) 0.1745(3) 0.4091(2) 0.0430(12) Uani 1 1 d . . . . .
H45 H 0.684056 0.175538 0.424139 0.052 Uiso 1 1 calc R . . . .
C24 C 0.0744(4) 0.7401(3) 0.35408(17) 0.0411(12) Uani 1 1 d . . . . .
H24 H 0.038493 0.787629 0.363935 0.049 Uiso 1 1 calc R . . . .
C36 C 0.6383(4) 0.3147(4) 0.22809(19) 0.0500(14) Uani 1 1 d . . . . .
H36 H 0.676146 0.285749 0.205223 0.060 Uiso 1 1 calc R . . . .
C30 C 0.7126(4) 0.4855(4) 0.45132(18) 0.0550(17) Uani 1 1 d . . . . .
H30 H 0.762752 0.491156 0.474551 0.066 Uiso 1 1 calc R . . . .
C7 C 0.1820(4) 0.0747(3) 0.23191(17) 0.0358(11) Uani 1 1 d . . . . .
H7 H 0.149168 0.023992 0.238649 0.043 Uiso 1 1 calc R . . . .
C44 C 0.6026(4) 0.1170(3) 0.3747(2) 0.0416(12) Uani 1 1 d . . . . .
H44 H 0.652578 0.078377 0.366032 0.050 Uiso 1 1 calc R . . . .
C65 C 0.5032(6) -0.1159(4) 0.3726(3) 0.0685(18) Uani 1 1 d . . . . .
H65A H 0.437004 -0.102947 0.359430 0.082 Uiso 1 1 calc R . . . .
H65B H 0.513352 -0.080245 0.400487 0.082 Uiso 1 1 calc R . . . .
C35 C 0.5620(4) 0.2756(4) 0.2509(2) 0.0571(17) Uani 1 1 d . . . . .
H35 H 0.546258 0.219860 0.243208 0.069 Uiso 1 1 calc R . . . .
C11 C 0.2608(8) 0.5811(6) 0.5623(2) 0.114(4) Uani 1 1 d . . . . .
H11A H 0.192793 0.564905 0.554152 0.171 Uiso 1 1 calc GR . . . .
H11B H 0.260162 0.613276 0.591407 0.171 Uiso 1 1 calc GR . . . .
H11C H 0.301509 0.531428 0.566563 0.171 Uiso 1 1 calc GR . . . .
C10 C 0.4410(6) 0.6794(5) 0.5278(3) 0.087(3) Uani 1 1 d . . . . .
H10A H 0.482801 0.631176 0.534579 0.130 Uiso 1 1 calc GR . . . .
H10B H 0.439930 0.716130 0.555118 0.130 Uiso 1 1 calc GR . . . .
H10C H 0.468100 0.709191 0.500697 0.130 Uiso 1 1 calc GR . . . .
C12 C 0.2354(7) 0.7359(5) 0.5023(3) 0.103(3) Uani 1 1 d . . . . .
H12A H 0.256494 0.761478 0.472784 0.155 Uiso 1 1 calc GR . . . .
H12B H 0.242554 0.775949 0.527954 0.155 Uiso 1 1 calc GR . . . .
H12C H 0.165816 0.718833 0.499854 0.155 Uiso 1 1 calc GR . . . .


_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 P5 2.4246(10) . ?
Ru1 P4 2.3866(10) . ?
Ru1 P2 2.4091(10) . ?
Ru1 P3 2.4002(11) . ?
Ru1 P1 2.2623(11) . ?
Ru1 C1 2.043(4) . ?
P5 C40 1.849(4) . ?
P5 C59 1.828(4) . ?
P5 C53 1.830(4) . ?
P4 C41 1.826(4) . ?
P4 C39 1.822(4) . ?
P4 C47 1.819(4) . ?
P2 C21 1.836(4) . ?
P2 C15 1.820(4) . ?
P2 C13 1.853(4) . ?
P3 C27 1.823(4) . ?
P3 C33 1.827(4) . ?
P3 C14 1.828(4) . ?
P1 C9 1.520(5) . ?
P6 F5 1.585(3) . ?
P6 F6 1.588(3) . ?
P6 F4 1.587(3) . ?
P6 F3 1.587(3) . ?
P6 F7 1.574(3) . ?
P6 F2 1.590(3) . ?
Cl1 C65 1.742(7) . ?
Si1 C9 1.835(5) . ?
Si1 C11 1.848(8) . ?
Si1 C10 1.847(8) . ?
Si1 C12 1.843(7) . ?
Cl2 C65 1.752(7) . ?
C1 C2 1.182(6) . ?
F1 C6 1.360(5) . ?
C27 C28 1.382(6) . ?
C27 C32 1.404(6) . ?
C41 C42 1.394(6) . ?
C41 C46 1.385(6) . ?
C21 C26 1.388(6) . ?
C21 C22 1.381(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.514(6) . ?
C64 H64 0.9500 . ?
C64 C59 1.398(6) . ?
C64 C63 1.381(6) . ?
C33 C38 1.385(6) . ?
C33 C34 1.387(7) . ?
C59 C60 1.388(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(6) . ?
C51 C50 1.377(6) . ?
C15 C16 1.391(6) . ?
C15 C20 1.389(6) . ?
C52 H52 0.9500 . ?
C52 C47 1.389(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(6) . ?
C47 C48 1.399(6) . ?
C53 C54 1.381(6) . ?
C53 C58 1.392(6) . ?
C63 H63 0.9500 . ?
C63 C62 1.374(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C60 H60 0.9500 . ?
C60 C61 1.384(6) . ?
C62 H62 0.9500 . ?
C62 C61 1.378(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.386(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.399(6) . ?
C2 C3 1.435(6) . ?
C61 H61 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.386(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.384(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.376(7) . ?
C46 H46 0.9500 . ?
C46 C45 1.385(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(7) . ?
C18 C17 1.377(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.373(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.379(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.376(7) . ?
C3 C8 1.393(6) . ?
C3 C4 1.382(6) . ?
C50 H50 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.392(6) . ?
C57 H57 0.9500 . ?
C57 C56 1.372(7) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.377(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.375(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.365(9) . ?
C37 H37 0.9500 . ?
C37 C36 1.376(8) . ?
C56 H56 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.367(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.381(6) . ?
C6 C5 1.360(7) . ?
C6 C7 1.356(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.365(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.374(7) . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.373(7) . ?
C45 H45 0.9500 . ?
C45 C44 1.373(7) . ?
C24 H24 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.370(8) . ?
C30 H30 0.9500 . ?
C7 H7 0.9500 . ?
C44 H44 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C35 H35 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P4 Ru1 P5 82.68(3) . . ?
P4 Ru1 P2 170.47(4) . . ?
P4 Ru1 P3 95.39(4) . . ?
P2 Ru1 P5 99.96(4) . . ?
P3 Ru1 P5 176.58(4) . . ?
P3 Ru1 P2 82.40(4) . . ?
P1 Ru1 P5 88.63(4) . . ?
P1 Ru1 P4 95.21(4) . . ?
P1 Ru1 P2 94.01(4) . . ?
P1 Ru1 P3 88.74(4) . . ?
C1 Ru1 P5 86.97(11) . . ?
C1 Ru1 P4 84.06(11) . . ?
C1 Ru1 P2 86.92(11) . . ?
C1 Ru1 P3 95.66(11) . . ?
C1 Ru1 P1 175.59(11) . . ?
C40 P5 Ru1 106.51(13) . . ?
C59 P5 Ru1 121.34(13) . . ?
C59 P5 C40 102.34(18) . . ?
C59 P5 C53 101.45(18) . . ?
C53 P5 Ru1 120.20(14) . . ?
C53 P5 C40 102.15(19) . . ?
C41 P4 Ru1 122.98(13) . . ?
C39 P4 Ru1 105.22(13) . . ?
C39 P4 C41 101.94(18) . . ?
C47 P4 Ru1 118.45(13) . . ?
C47 P4 C41 101.82(19) . . ?
C47 P4 C39 103.82(19) . . ?
C21 P2 Ru1 119.01(13) . . ?
C21 P2 C13 102.18(19) . . ?
C15 P2 Ru1 124.30(14) . . ?
C15 P2 C21 100.30(19) . . ?
C15 P2 C13 100.4(2) . . ?
C13 P2 Ru1 107.26(14) . . ?
C27 P3 Ru1 120.88(13) . . ?
C27 P3 C33 100.43(19) . . ?
C27 P3 C14 101.9(2) . . ?
C33 P3 Ru1 122.78(15) . . ?
C33 P3 C14 102.6(2) . . ?
C14 P3 Ru1 105.17(14) . . ?
C9 P1 Ru1 179.4(2) . . ?
F5 P6 F6 89.83(18) . . ?
F5 P6 F4 88.67(18) . . ?
F5 P6 F3 90.37(18) . . ?
F5 P6 F2 177.7(2) . . ?
F6 P6 F2 89.30(19) . . ?
F4 P6 F6 90.30(19) . . ?
F4 P6 F3 90.0(2) . . ?
F4 P6 F2 89.2(2) . . ?
F3 P6 F6 179.7(2) . . ?
F3 P6 F2 90.5(2) . . ?
F7 P6 F5 91.4(2) . . ?
F7 P6 F6 89.1(2) . . ?
F7 P6 F4 179.4(2) . . ?
F7 P6 F3 90.6(2) . . ?
F7 P6 F2 90.8(2) . . ?
C9 Si1 C11 105.2(3) . . ?
C9 Si1 C10 109.0(3) . . ?
C9 Si1 C12 110.2(3) . . ?
C10 Si1 C11 112.0(5) . . ?
C12 Si1 C11 111.4(5) . . ?
C12 Si1 C10 109.0(4) . . ?
C2 C1 Ru1 176.2(4) . . ?
C28 C27 P3 120.6(3) . . ?
C28 C27 C32 118.6(4) . . ?
C32 C27 P3 120.8(4) . . ?
C42 C41 P4 119.3(3) . . ?
C46 C41 P4 122.0(3) . . ?
C46 C41 C42 118.6(4) . . ?
C26 C21 P2 121.5(3) . . ?
C22 C21 P2 119.8(3) . . ?
C22 C21 C26 118.7(4) . . ?
P5 C40 H40A 109.2 . . ?
P5 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C39 C40 P5 112.0(3) . . ?
C39 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C59 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C59 120.4(4) . . ?
C38 C33 P3 120.4(4) . . ?
C38 C33 C34 118.9(4) . . ?
C34 C33 P3 120.5(3) . . ?
C64 C59 P5 119.8(3) . . ?
C60 C59 P5 121.5(3) . . ?
C60 C59 C64 118.6(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(4) . . ?
C16 C15 P2 119.1(3) . . ?
C20 C15 P2 122.0(3) . . ?
C20 C15 C16 118.6(4) . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C47 121.3(4) . . ?
C47 C52 H52 119.4 . . ?
P4 C39 H39A 110.0 . . ?
P4 C39 H39B 110.0 . . ?
C40 C39 P4 108.5(3) . . ?
C40 C39 H39A 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
P2 C13 H13A 109.3 . . ?
P2 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 P2 111.5(3) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C52 C47 P4 123.6(3) . . ?
C52 C47 C48 117.7(4) . . ?
C48 C47 P4 118.6(3) . . ?
C54 C53 P5 121.6(3) . . ?
C54 C53 C58 117.6(4) . . ?
C58 C53 P5 120.7(3) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 C64 120.2(4) . . ?
C62 C63 H63 119.9 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
P3 C14 H14A 110.2 . . ?
P3 C14 H14B 110.2 . . ?
C13 C14 P3 107.7(3) . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.5(4) . . ?
C61 C60 H60 119.7 . . ?
C63 C62 H62 119.9 . . ?
C63 C62 C61 120.1(4) . . ?
C61 C62 H62 119.9 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(4) . . ?
C49 C48 H48 119.4 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(4) . . ?
C43 C42 H42 120.1 . . ?
C1 C2 C3 176.0(5) . . ?
C60 C61 H61 119.9 . . ?
C62 C61 C60 120.1(4) . . ?
C62 C61 H61 119.9 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.6(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C32 H32 120.2 . . ?
C31 C32 C27 119.7(5) . . ?
C31 C32 H32 120.2 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(5) . . ?
C37 C38 H38 119.5 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.1(4) . . ?
C17 C18 H18 120.0 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.4(5) . . ?
C55 C54 H54 119.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.6(4) . . ?
C50 C49 H49 120.2 . . ?
C53 C58 H58 119.6 . . ?
C57 C58 C53 120.8(5) . . ?
C57 C58 H58 119.6 . . ?
C8 C3 C2 121.9(4) . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 C8 117.4(4) . . ?
C51 C50 C49 120.2(4) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(5) . . ?
C56 C57 H57 119.7 . . ?
C15 C20 C19 119.9(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.7(5) . . ?
C35 C34 H34 120.2 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31 119.7 . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C57 C56 C55 119.2(5) . . ?
C57 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(5) . . ?
C44 C43 H43 119.7 . . ?
P1 C9 Si1 171.0(4) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
C5 C6 F1 117.9(4) . . ?
C7 C6 F1 118.9(5) . . ?
C7 C6 C5 123.2(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C6 C5 H5 121.2 . . ?
C6 C5 C4 117.6(5) . . ?
C4 C5 H5 121.2 . . ?
C3 C4 H4 118.8 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C46 C45 H45 119.8 . . ?
C44 C45 C46 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.7(5) . . ?
C23 C24 H24 120.2 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 C37 120.1(5) . . ?
C35 C36 H36 120.0 . . ?
C31 C30 C29 120.4(5) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.4(4) . . ?
C6 C7 H7 120.8 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
Cl1 C65 Cl2 112.6(4) . . ?
Cl1 C65 H65A 109.1 . . ?
Cl1 C65 H65B 109.1 . . ?
Cl2 C65 H65A 109.1 . . ?
Cl2 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.5(5) . . ?
C36 C35 H35 119.7 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.101
_oxdiff_exptl_absorpt_empirical_full_min 0.859
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
####################################################################### 
# 
# 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_ml03028
_database_code_depnum_ccdc_archive 'CCDC 1902215'
loop_
_audit_author_name
_audit_author_address
'Ian Crossley' 'University of Sussex'
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H51 O2 P5 Ru, 3.5(C6 H6)'
_chemical_formula_sum            'C78 H72 O2 P5 Ru'
_chemical_formula_weight         1297.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C57 H51 P5 O2 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'
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                   10.3386(5)
_cell_length_b                   13.4556(8)
_cell_length_c                   26.1086(13)
_cell_angle_alpha                82.979(4)
_cell_angle_beta                 81.078(4)
_cell_angle_gamma                67.587(5)
_cell_volume                     3309.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    173
_cell_measurement_theta_max      70.9800
_cell_measurement_theta_min      4.6520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18582
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.846
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00 104.00   1.00    4.00    --   36.75  57.00 -60.00   84
  2  ω     39.00 117.00   1.00   36.00    --  107.00 -45.00   0.00   78
  3  ω     68.00 137.00   1.00   36.00    --  107.00 -90.00  48.30   69
  4  ω     68.00 127.00   1.00   36.00    --  107.00 -93.00 157.40   59
  5  ω     39.00 106.00   1.00   36.00    --  107.00 -45.00 120.00   67
  6  ω     38.00  64.00   1.00   36.00    --  107.00 -93.00 157.40   26
  7  ω    -30.00  63.00   1.00    4.00    --   36.75 -77.00  90.00   93
  8  ω     32.00  76.00   1.00    4.00    --   36.75 -99.00 -30.00   44
  9  ω     45.00 175.00   1.00   36.00    --  107.00   0.00-150.00  130
 10  ω    149.00 174.00   1.00   36.00    --  107.00  61.00 -90.00   25
 11  ω    108.00 134.00   1.00   36.00    --  107.00  61.00 -90.00   26
 12  ω     92.00 166.00   1.00   36.00    --  107.00  45.00-120.00   74
 13  ω     58.00 124.00   1.00   36.00    --  107.00 -45.00-180.00   66
 14  ω     50.00 133.00   1.00   36.00    --  107.00 -93.00 -63.22   83
 15  ω     41.00 121.00   1.00   36.00    --  107.00 -45.00 -90.00   80
 16  ω     10.00 101.00   1.00    4.00    --   36.75  77.00-150.00   91
 17  ω     40.00  66.00   1.00    4.00    --   36.75 178.00-120.00   26
 18  ω   -106.00 -19.00   1.00    4.00    --  -36.75 -38.00 -30.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0056139000
_diffrn_orient_matrix_UB_12      -0.1125507000
_diffrn_orient_matrix_UB_13      -0.0008777000
_diffrn_orient_matrix_UB_21      0.1490741000
_diffrn_orient_matrix_UB_22      -0.0521748000
_diffrn_orient_matrix_UB_23      0.0169102000
_diffrn_orient_matrix_UB_31      -0.0639913000
_diffrn_orient_matrix_UB_32      0.0047016000
_diffrn_orient_matrix_UB_33      0.0574272000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9839
_reflns_number_total             11729
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.092
_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     808
_refine_ls_number_reflns         11729
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.045
_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)+(0.0713P)²+5.9952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1446
_refine_ls_wR_factor_ref         0.1517
_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. Rigid bond restraints
 O6, O6, C3AA, O6, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3BB, C8AB, C9AB, C0BB, C1BB, C2BB, O6A, O6A, C3AA, O6A, C8AB, C3BB, C3BB,
 C2BB, C9AB, C8AB, C2BB, C1BB, C9AB, C0BB, C1BB, C0BB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5AB, C6AB, C7AB, C4A, C5A, C4AB, C7AB, C6AB, C6AB, C4A, C7AB, C5A, C4AB, C4A,
  C5AB, C5A, C5AB, C4AB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9AB, C3BB, C8AB, C2BB, C1BB, C0BB, C8AB, C3BB, C3BB, C2BB, C9AB, C8AB, C2BB,
 C1BB, C9AB, C0BB, C1BB, C0BB
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8AC, C9AC, C0BC, C1BC, C2BC, C3BC, C9AC, C8AC, C8AC, C3BC, C9AC, C0BC, C3BC,
 C2BC, C1BC, C0BC, C2BC, C1BC
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C0BB \\sim C3BB \\sim C8AB \\sim C2BB \\sim C9AB \\sim C1BB \\sim C8AB \\sim
C3BB \\sim C3BB \\sim C2BB \\sim C9AB \\sim C8AB \\sim C2BB \\sim C1BB \\sim
C9AB \\sim C0BB \\sim C1BB \\sim C0BB: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C5AB \\sim C6AB \\sim C7AB \\sim C4A \\sim C5A \\sim C4AB \\sim C7AB \\sim C6AB
\\sim C6AB \\sim C4A \\sim C7AB \\sim C5A \\sim C4AB \\sim C4A \\sim C5AB \\sim
C5A \\sim C5AB \\sim C4AB: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C3BB \\sim C8AB \\sim C9AB \\sim C0BB \\sim C1BB \\sim C2BB \\sim C8AB \\sim
C3BB \\sim C3BB \\sim C2BB \\sim C9AB \\sim C8AB \\sim C2BB \\sim C1BB \\sim
C9AB \\sim C0BB \\sim C1BB \\sim C0BB: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C8AC \\sim C9AC \\sim C3BC \\sim C0BC \\sim C2BC \\sim C1BC \\sim C9AC \\sim
C8AC \\sim C8AC \\sim C3BC \\sim C9AC \\sim C0BC \\sim C3BC \\sim C2BC \\sim
C1BC \\sim C0BC \\sim C2BC \\sim C1BC: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1A, C1B, C1C, C1D, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O6A)=1-FVAR(1)
 Sof(O6)=FVAR(1)
 Sof(C8AC)=Sof(H8AC)=Sof(C9AC)=Sof(H9AC)=Sof(C0BC)=Sof(H0BC)=Sof(C1BC)=
 Sof(H1BC)=Sof(C2BC)=Sof(H2BC)=Sof(C3BC)=Sof(H3BC)=1-FVAR(2)
 Sof(C3BB)=Sof(H3BB)=Sof(C8AB)=Sof(H8AB)=Sof(C9AB)=Sof(H9AB)=Sof(C0BB)=
 Sof(H0BB)=Sof(C1BB)=Sof(H1BB)=Sof(C2BB)=Sof(H2BB)=FVAR(2)
 Fixed Sof: C4(0.5) H4(0.5) C5(0.5) H5(0.5) C1A(0.5) H1A(0.5) C1B(0.5)
 H1B(0.5) C1C(0.5) H1C(0.5) C1D(0.5) H1D(0.5)
6.a Free rotating group:
 C4(C5,C1A,C1B,C1C,C1D)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C7(H7A,H7B), C6(H6A,H6B)
6.c Aromatic/amide H refined with riding coordinates:
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C39(H39), C38(H38),
 C37(H37), C36(H36), C35(H35), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51),
  C57(H57), C53(H53), C54(H54), C55(H55), C56(H56), C23(H23), C27(H27),
 C26(H26), C25(H25), C24(H24), C33(H33), C29(H29), C30(H30), C32(H32), C11(H11),
  C12(H12), C14(H14), C13(H13), C15(H15), C21(H21), C20(H20), C19(H19),
 C18(H18), C17(H17), C58(H58), C63(H63), C62(H62), C61(H61), C60(H60), C59(H59),
  C6AB(H6AB), C7AB(H7AB), C5A(H5A), C5AB(H5AB), C4AB(H4AB), C4A(H4A),
 C3BB(H3BB), C8AB(H8AB), C9AB(H9AB), C0BB(H0BB), C1BB(H1BB), C2BB(H2BB),
 C4AA(H4AA), C8AC(H8AC), C9AC(H9AC), C0BC(H0BC), C1BC(H1BC), C2BC(H2BC),
 C3BC(H3BC), C4(H4), C5(H5), C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D)
6.d Fitted hexagon refined as free rotating group:
 C58(C63,C62,C61,C60,C59), C6AB(C7AB,C5A,C5AB,C4AB,C4A), C3BB(C8AB,C9AB,C0BB,
 C1BB,C2BB), C8AC(C9AC,C0BC,C1BC,C2BC,C3BC)
6.e Idealised Me refined as rotating group:
 C5BA(H5BA,H5BB,H5BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8263(4) 0.4894(4) 0.26415(17) 0.0330(9) Uani 1 1 d . . . . .
C2 C 0.5392(4) 0.7936(3) 0.23180(15) 0.0253(8) Uani 1 1 d . . . . .
C3 C 0.4530(5) 0.8890(5) 0.22479(18) 0.0435(12) Uani 1 1 d . . . . .
C40 C 0.6835(5) 0.5732(4) 0.38431(18) 0.0372(10) Uani 1 1 d . . . . .
C41 C 0.6453(5) 0.4870(4) 0.37996(19) 0.0399(10) Uani 1 1 d . . . . .
H41 H 0.6240 0.4760 0.3475 0.048 Uiso 1 1 calc R . . . .
C42 C 0.6376(6) 0.4159(5) 0.4230(2) 0.0516(13) Uani 1 1 d . . . . .
H42 H 0.6109 0.3570 0.4197 0.062 Uiso 1 1 calc R . . . .
C43 C 0.6688(7) 0.4311(6) 0.4700(2) 0.0642(16) Uani 1 1 d . . . . .
H43 H 0.6648 0.3821 0.4991 0.077 Uiso 1 1 calc R . . . .
C44 C 0.7060(7) 0.5175(6) 0.4749(2) 0.0640(16) Uani 1 1 d . . . . .
H44 H 0.7259 0.5287 0.5076 0.077 Uiso 1 1 calc R . . . .
C45 C 0.7140(7) 0.5871(5) 0.4325(2) 0.0539(13) Uani 1 1 d . . . . .
H45 H 0.7408 0.6457 0.4360 0.065 Uiso 1 1 calc R . . . .
C34 C 0.5570(5) 0.7960(4) 0.35678(18) 0.0360(9) Uani 1 1 d . . . . .
C39 C 0.4500(6) 0.7930(5) 0.3951(2) 0.0515(13) Uani 1 1 d . . . . .
H39 H 0.4444 0.7259 0.4089 0.062 Uiso 1 1 calc R . . . .
C38 C 0.3509(7) 0.8885(6) 0.4134(3) 0.075(2) Uani 1 1 d . . . . .
H38 H 0.2772 0.8860 0.4397 0.091 Uiso 1 1 calc R . . . .
C37 C 0.3571(7) 0.9869(6) 0.3942(3) 0.077(2) Uani 1 1 d . . . . .
H37 H 0.2894 1.0517 0.4075 0.093 Uiso 1 1 calc R . . . .
C36 C 0.4628(8) 0.9904(5) 0.3554(3) 0.0707(18) Uani 1 1 d . . . . .
H36 H 0.4679 1.0577 0.3417 0.085 Uiso 1 1 calc R . . . .
C35 C 0.5611(6) 0.8958(4) 0.3366(2) 0.0510(13) Uani 1 1 d . . . . .
H35 H 0.6326 0.8987 0.3095 0.061 Uiso 1 1 calc R . . . .
C9 C 0.9630(4) 0.6526(4) 0.28623(18) 0.0355(9) Uani 1 1 d . . . . .
H9A H 1.0081 0.5731 0.2892 0.043 Uiso 1 1 calc R . . . .
H9B H 1.0374 0.6829 0.2842 0.043 Uiso 1 1 calc R . . . .
C8 C 0.8569(5) 0.6907(4) 0.33314(18) 0.0395(10) Uani 1 1 d . . . . .
H8A H 0.8368 0.7680 0.3361 0.047 Uiso 1 1 calc R . . . .
H8B H 0.8979 0.6504 0.3648 0.047 Uiso 1 1 calc R . . . .
C46 C 0.8449(5) 0.8407(3) 0.21672(17) 0.0331(9) Uani 1 1 d . . . . .
C47 C 0.7569(5) 0.9036(4) 0.18056(19) 0.0381(10) Uani 1 1 d . . . . .
H47 H 0.7028 0.8744 0.1652 0.046 Uiso 1 1 calc R . . . .
C48 C 0.7472(6) 1.0096(4) 0.1664(2) 0.0528(13) Uani 1 1 d . . . . .
H48 H 0.6866 1.0521 0.1416 0.063 Uiso 1 1 calc R . . . .
C49 C 0.8251(8) 1.0526(5) 0.1885(3) 0.0666(18) Uani 1 1 d . . . . .
H49 H 0.8191 1.1244 0.1786 0.080 Uiso 1 1 calc R . . . .
C50 C 0.9112(8) 0.9913(5) 0.2247(3) 0.0676(18) Uani 1 1 d . . . . .
H50 H 0.9643 1.0212 0.2402 0.081 Uiso 1 1 calc R . . . .
C51 C 0.9219(6) 0.8853(5) 0.2391(2) 0.0526(13) Uani 1 1 d . . . . .
H51 H 0.9819 0.8436 0.2643 0.063 Uiso 1 1 calc R . . . .
C57 C 1.0694(5) 0.7076(4) 0.13941(18) 0.0386(10) Uani 1 1 d . . . . .
H57 H 1.0384 0.7825 0.1438 0.046 Uiso 1 1 calc R . . . .
C52 C 1.0141(4) 0.6431(3) 0.17430(17) 0.0304(8) Uani 1 1 d . . . . .
C53 C 1.0618(5) 0.5342(4) 0.16754(19) 0.0413(10) Uani 1 1 d . . . . .
H53 H 1.0246 0.4892 0.1910 0.050 Uiso 1 1 calc R . . . .
C54 C 1.1637(6) 0.4898(5) 0.1267(2) 0.0535(13) Uani 1 1 d . . . . .
H54 H 1.1967 0.4147 0.1225 0.064 Uiso 1 1 calc R . . . .
C55 C 1.2173(5) 0.5556(5) 0.0918(2) 0.0506(13) Uani 1 1 d . . . . .
H55 H 1.2866 0.5257 0.0637 0.061 Uiso 1 1 calc R . . . .
C56 C 1.1695(5) 0.6633(5) 0.09833(19) 0.0457(12) Uani 1 1 d . . . . .
H56 H 1.2053 0.7084 0.0744 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8201(5) 0.5062(4) 0.06621(18) 0.0410(10) Uani 1 1 d . . . . .
H23 H 0.7784 0.5717 0.0463 0.049 Uiso 1 1 calc R . . . .
C22 C 0.7898(5) 0.5012(4) 0.12021(17) 0.0347(9) Uani 1 1 d . . . . .
C27 C 0.8494(6) 0.4034(4) 0.1480(2) 0.0491(12) Uani 1 1 d . . . . .
H27 H 0.8284 0.3987 0.1848 0.059 Uiso 1 1 calc R . . . .
C26 C 0.9384(7) 0.3130(5) 0.1232(3) 0.0625(16) Uani 1 1 d . . . . .
H26 H 0.9775 0.2465 0.1428 0.075 Uiso 1 1 calc R . . . .
C25 C 0.9706(7) 0.3190(5) 0.0702(2) 0.0582(15) Uani 1 1 d . . . . .
H25 H 1.0336 0.2572 0.0532 0.070 Uiso 1 1 calc R . . . .
C24 C 0.9115(6) 0.4147(5) 0.0417(2) 0.0515(13) Uani 1 1 d . . . . .
H24 H 0.9334 0.4184 0.0050 0.062 Uiso 1 1 calc R . . . .
C33 C 0.7853(5) 0.7424(4) 0.08304(17) 0.0387(10) Uani 1 1 d . . . . .
H33 H 0.8732 0.6848 0.0859 0.046 Uiso 1 1 calc R . . . .
C29 C 0.5347(5) 0.8182(4) 0.10470(18) 0.0393(10) Uani 1 1 d . . . . .
H29 H 0.4497 0.8132 0.1224 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5309(6) 0.9114(4) 0.0735(2) 0.0520(13) Uani 1 1 d . . . . .
H30 H 0.4433 0.9691 0.0703 0.062 Uiso 1 1 calc R . . . .
C32 C 0.7799(6) 0.8354(5) 0.0523(2) 0.0485(12) Uani 1 1 d . . . . .
H32 H 0.8644 0.8408 0.0343 0.058 Uiso 1 1 calc R . . . .
C28 C 0.6620(5) 0.7331(4) 0.10988(16) 0.0328(9) Uani 1 1 d . . . . .
C7 C 0.4956(5) 0.6048(4) 0.15347(17) 0.0342(9) Uani 1 1 d . . . . .
H7A H 0.4591 0.6410 0.1205 0.041 Uiso 1 1 calc R . . . .
H7B H 0.5101 0.5277 0.1537 0.041 Uiso 1 1 calc R . . . .
C6 C 0.3907(4) 0.6524(3) 0.19702(18) 0.0348(9) Uani 1 1 d . . . . .
H6A H 0.3067 0.6337 0.1976 0.042 Uiso 1 1 calc R . . . .
H6B H 0.3607 0.7319 0.1934 0.042 Uiso 1 1 calc R . . . .
C10 C 0.4728(4) 0.4604(3) 0.26081(16) 0.0299(8) Uani 1 1 d . . . . .
C11 C 0.5944(5) 0.3709(4) 0.26451(18) 0.0376(10) Uani 1 1 d . . . . .
H11 H 0.6794 0.3793 0.2686 0.045 Uiso 1 1 calc R . . . .
C12 C 0.5936(6) 0.2683(4) 0.2624(2) 0.0486(12) Uani 1 1 d . . . . .
H12 H 0.6778 0.2070 0.2653 0.058 Uiso 1 1 calc R . . . .
C14 C 0.3495(6) 0.3430(5) 0.2525(2) 0.0507(13) Uani 1 1 d . . . . .
H14 H 0.2651 0.3339 0.2482 0.061 Uiso 1 1 calc R . . . .
C13 C 0.4715(6) 0.2550(4) 0.2560(2) 0.0496(13) Uani 1 1 d . . . . .
H13 H 0.4721 0.1849 0.2540 0.060 Uiso 1 1 calc R . . . .
C15 C 0.3490(5) 0.4457(4) 0.2552(2) 0.0437(11) Uani 1 1 d . . . . .
H15 H 0.2638 0.5065 0.2532 0.052 Uiso 1 1 calc R . . . .
C16 C 0.3309(4) 0.6580(3) 0.30983(16) 0.0293(8) Uani 1 1 d . . . . .
C21 C 0.2997(5) 0.5955(4) 0.35293(18) 0.0389(10) Uani 1 1 d . . . . .
H21 H 0.3527 0.5202 0.3558 0.047 Uiso 1 1 calc R . . . .
C20 C 0.1931(5) 0.6415(5) 0.39140(19) 0.0464(12) Uani 1 1 d . . . . .
H20 H 0.1720 0.5975 0.4202 0.056 Uiso 1 1 calc R . . . .
C19 C 0.1168(5) 0.7509(5) 0.3884(2) 0.0469(12) Uani 1 1 d . . . . .
H19 H 0.0438 0.7825 0.4152 0.056 Uiso 1 1 calc R . . . .
C18 C 0.1475(5) 0.8141(4) 0.3462(2) 0.0416(10) Uani 1 1 d . . . . .
H18 H 0.0954 0.8895 0.3440 0.050 Uiso 1 1 calc R . . . .
C17 C 0.2537(5) 0.7683(4) 0.30715(18) 0.0356(9) Uani 1 1 d . . . . .
H17 H 0.2740 0.8125 0.2783 0.043 Uiso 1 1 calc R . . . .
C58 C 0.8489(7) 1.1351(5) 0.35948(19) 0.100(3) Uani 1 1 d . . . . .
H58 H 0.8560 1.1743 0.3270 0.120 Uiso 1 1 calc R . . . .
C63 C 0.9091(7) 1.1488(5) 0.4008(3) 0.096(3) Uani 1 1 d G . . . .
H63 H 0.9574 1.1974 0.3966 0.115 Uiso 1 1 calc R . . . .
C62 C 0.8987(8) 1.0915(5) 0.4483(2) 0.133(5) Uani 1 1 d G . . . .
H62 H 0.9399 1.1008 0.4766 0.160 Uiso 1 1 calc R . . . .
C61 C 0.8281(8) 1.0204(5) 0.45445(17) 0.125(4) Uani 1 1 d G . . . .
H61 H 0.8210 0.9812 0.4869 0.150 Uiso 1 1 calc R . . . .
C60 C 0.7679(7) 1.0066(5) 0.4131(2) 0.089(2) Uani 1 1 d G . . . .
H60 H 0.7196 0.9581 0.4173 0.107 Uiso 1 1 calc R . . . .
C59 C 0.7783(6) 1.0640(5) 0.36562(19) 0.093(2) Uani 1 1 d G . . . .
H59 H 0.7371 1.0546 0.3374 0.112 Uiso 1 1 calc R . . . .
P4 P 0.87342(10) 0.69663(8) 0.22717(4) 0.0256(2) Uani 1 1 d . . . . .
P5 P 0.68762(10) 0.67248(8) 0.32989(4) 0.0274(2) Uani 1 1 d . . . . .
P3 P 0.47260(10) 0.59832(8) 0.25843(4) 0.0246(2) Uani 1 1 d . . . . .
P2 P 0.66831(10) 0.61691(8) 0.15621(4) 0.0262(2) Uani 1 1 d . . . . .
P1 P 0.93905(15) 0.38578(11) 0.28755(6) 0.0547(4) Uani 1 1 d . . . . .
Ru1 Ru 0.68078(3) 0.63933(2) 0.24430(2) 0.02170(10) Uani 1 1 d . . . . .
O3 O 0.2573(9) 1.0177(6) 0.2561(4) 0.156(4) Uani 1 1 d . . . . .
O6 O 0.3890(10) 1.0667(5) 0.2005(4) 0.089(4) Uani 0.584(13) 1 d . U P A 1
C3AA C 0.3619(8) 0.9903(6) 0.2176(4) 0.092(3) Uani 1 1 d . U . . .
C6AB C 0.4181(5) 0.2270(3) 0.0748(2) 0.0787(19) Uani 1 1 d . U . B 2
H6AB H 0.3623 0.1838 0.0817 0.094 Uiso 1 1 calc R . . B 2
C7AB C 0.4384(5) 0.2719(4) 0.02479(18) 0.0792(19) Uani 1 1 d G U . B 2
H7AB H 0.3964 0.2594 -0.0024 0.095 Uiso 1 1 calc R . . B 2
C5A C 0.5201(6) 0.3352(4) 0.01460(19) 0.091(2) Uani 1 1 d G U . B 2
H5A H 0.5339 0.3659 -0.0196 0.109 Uiso 1 1 calc R . . B 2
C5AB C 0.5816(5) 0.3535(4) 0.0544(3) 0.109(3) Uani 1 1 d G U . B 2
H5AB H 0.6374 0.3967 0.0474 0.131 Uiso 1 1 calc R . . B 2
C4AB C 0.5614(6) 0.3086(5) 0.1044(2) 0.113(3) Uani 1 1 d G U . B 2
H4AB H 0.6034 0.3211 0.1316 0.136 Uiso 1 1 calc R . . B 2
C4A C 0.4796(6) 0.2453(4) 0.11460(15) 0.095(2) Uani 1 1 d G U . B 2
H4A H 0.4658 0.2146 0.1488 0.115 Uiso 1 1 calc R . . B 2
C3BB C 0.100(2) 0.2979(14) 0.4720(5) 0.087(6) Uani 0.56(3) 1 d . U P C 2
H3BB H 0.0173 0.3031 0.4948 0.105 Uiso 0.56(3) 1 calc R . P C 2
C8AB C 0.0901(15) 0.3504(12) 0.4226(6) 0.081(5) Uani 0.56(3) 1 d G U P C 2
H8AB H 0.0001 0.3915 0.4118 0.097 Uiso 0.56(3) 1 calc R . P C 2
C9AB C 0.2115(18) 0.3428(18) 0.3892(4) 0.086(6) Uani 0.56(3) 1 d G U P C 2
H9AB H 0.2045 0.3787 0.3555 0.103 Uiso 0.56(3) 1 calc R . P C 2
C0BB C 0.3431(15) 0.2827(19) 0.4051(7) 0.085(6) Uani 0.56(3) 1 d G U P C 2
H0BB H 0.4261 0.2775 0.3822 0.102 Uiso 0.56(3) 1 calc R . P C 2
C1BB C 0.353(2) 0.2301(12) 0.4544(8) 0.096(6) Uani 0.56(3) 1 d G U P C 2
H1BB H 0.4433 0.1890 0.4653 0.115 Uiso 0.56(3) 1 calc R . P C 2
C2BB C 0.232(3) 0.2377(13) 0.4879(4) 0.085(7) Uani 0.56(3) 1 d G U P C 2
H2BB H 0.2389 0.2018 0.5216 0.102 Uiso 0.56(3) 1 calc R . P C 2
C5BA C 0.1651(12) 1.1370(8) 0.2547(8) 0.226(11) Uani 1 1 d . . . . .
H5BA H 0.2057 1.1762 0.2270 0.340 Uiso 1 1 calc GR . . . .
H5BB H 0.1599 1.1651 0.2882 0.340 Uiso 1 1 calc GR . . . .
H5BC H 0.0702 1.1465 0.2481 0.340 Uiso 1 1 calc GR . . . .
O6A O 0.270(2) 0.9877(16) 0.1781(8) 0.163(11) Uani 0.416(13) 1 d . U P A 2
C4AA C 0.6532(7) 0.9201(5) 0.0476(2) 0.0553(14) Uani 1 1 d . . . . .
H4AA H 0.6503 0.9837 0.0266 0.066 Uiso 1 1 calc R . . . .
C8AC C 0.192(3) 0.344(2) 0.4003(10) 0.099(8) Uani 0.44(3) 1 d . U P C 3
H8AC H 0.1461 0.3894 0.3726 0.118 Uiso 0.44(3) 1 calc R . P C 3
C9AC C 0.338(3) 0.297(2) 0.3958(6) 0.092(9) Uani 0.44(3) 1 d G U P C 3
H9AC H 0.3922 0.3103 0.3649 0.110 Uiso 0.44(3) 1 calc R . P C 3
C0BC C 0.4045(16) 0.2296(16) 0.4364(8) 0.074(5) Uani 0.44(3) 1 d G U P C 3
H0BC H 0.5044 0.1975 0.4332 0.089 Uiso 0.44(3) 1 calc R . P C 3
C1BC C 0.325(3) 0.2096(15) 0.4816(5) 0.071(5) Uani 0.44(3) 1 d G U P C 3
H1BC H 0.3705 0.1638 0.5094 0.085 Uiso 0.44(3) 1 calc R . P C 3
C2BC C 0.179(3) 0.257(2) 0.4862(8) 0.081(7) Uani 0.44(3) 1 d G U P C 3
H2BC H 0.1244 0.2429 0.5171 0.097 Uiso 0.44(3) 1 calc R . P C 3
C3BC C 0.1121(16) 0.324(2) 0.4455(13) 0.092(7) Uani 0.44(3) 1 d G U P C 3
H3BC H 0.0122 0.3557 0.4487 0.110 Uiso 0.44(3) 1 calc R . P C 3
C4 C 0.8834(18) 1.0684(12) -0.0084(5) 0.081(5) Uani 0.5 1 d . U P D -1
H4 H 0.7981 1.1145 -0.0215 0.098 Uiso 0.5 1 calc R . P D -1
C5 C 0.907(2) 1.0781(14) 0.0416(5) 0.097(6) Uani 0.5 1 d G U P D -1
H5 H 0.8373 1.1307 0.0626 0.116 Uiso 0.5 1 calc R . P D -1
C1A C 1.032(3) 1.0105(16) 0.0608(4) 0.102(6) Uani 0.5 1 d G U P D -1
H1A H 1.0477 1.0170 0.0949 0.123 Uiso 0.5 1 calc R . P D -1
C1B C 1.134(2) 0.9333(14) 0.0299(6) 0.093(5) Uani 0.5 1 d G U P D -1
H1B H 1.2190 0.8872 0.0430 0.111 Uiso 0.5 1 calc R . P D -1
C1C C 1.1104(17) 0.9237(11) -0.0201(5) 0.069(5) Uani 0.5 1 d G U P D -1
H1C H 1.1798 0.8711 -0.0411 0.083 Uiso 0.5 1 calc R . P D -1
C1D C 0.9853(18) 0.9912(12) -0.0393(3) 0.086(5) Uani 0.5 1 d G U P D -1
H1D H 0.9694 0.9846 -0.0734 0.103 Uiso 0.5 1 calc R . P D -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 P1 1.565(5) . ?
C1 Ru1 2.068(5) . ?
C2 C3 1.264(7) . ?
C2 Ru1 2.055(4) . ?
C3 C3AA 1.339(9) . ?
C40 C41 1.383(7) . ?
C40 C45 1.392(7) . ?
C40 P5 1.834(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.397(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(9) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.374(8) . ?
C45 H45 0.9500 . ?
C34 C39 1.381(7) . ?
C34 C35 1.395(7) . ?
C34 P5 1.832(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.387(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(11) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(10) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(8) . ?
C35 H35 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.508(6) . ?
C9 P4 1.841(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 P5 1.873(4) . ?
C46 C47 1.385(7) . ?
C46 C51 1.389(7) . ?
C46 P4 1.838(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.398(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.377(9) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.396(8) . ?
C51 H51 0.9500 . ?
C57 H57 0.9500 . ?
C57 C52 1.390(6) . ?
C57 C56 1.385(7) . ?
C52 C53 1.382(7) . ?
C52 P4 1.833(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.393(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.365(8) . ?
C56 H56 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.395(7) . ?
C23 C24 1.391(7) . ?
C22 C27 1.388(7) . ?
C22 P2 1.840(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.373(9) . ?
C25 H25 0.9500 . ?
C25 C24 1.375(9) . ?
C24 H24 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.389(7) . ?
C33 C28 1.398(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.399(7) . ?
C29 C28 1.390(7) . ?
C30 H30 0.9500 . ?
C30 C4AA 1.378(8) . ?
C32 H32 0.9500 . ?
C32 C4AA 1.381(9) . ?
C28 P2 1.842(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.465(7) . ?
C7 P2 1.867(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 P3 1.866(4) . ?
C10 C11 1.376(7) . ?
C10 C15 1.399(6) . ?
C10 P3 1.848(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.368(8) . ?
C14 C15 1.390(7) . ?
C13 H13 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.393(6) . ?
C16 C17 1.390(6) . ?
C16 P3 1.830(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.377(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.379(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(6) . ?
C17 H17 0.9500 . ?
C58 H58 0.9500 . ?
C58 C63 1.3900 . ?
C58 C59 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
P4 Ru1 2.3605(10) . ?
P5 Ru1 2.3482(10) . ?
P3 Ru1 2.3837(10) . ?
P2 Ru1 2.3851(10) . ?
O3 C3AA 1.329(11) . ?
O3 C5BA 1.522(11) . ?
O6 C3AA 1.185(11) . ?
C3AA O6A 1.52(2) . ?
C6AB H6AB 0.9500 . ?
C6AB C7AB 1.3900 . ?
C6AB C4A 1.3900 . ?
C7AB H7AB 0.9500 . ?
C7AB C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C5AB 1.3900 . ?
C5AB H5AB 0.9500 . ?
C5AB C4AB 1.3900 . ?
C4AB H4AB 0.9500 . ?
C4AB C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C3BB H3BB 0.9500 . ?
C3BB C8AB 1.3900 . ?
C3BB C2BB 1.3900 . ?
C8AB H8AB 0.9500 . ?
C8AB C9AB 1.3900 . ?
C9AB H9AB 0.9500 . ?
C9AB C0BB 1.3900 . ?
C0BB H0BB 0.9500 . ?
C0BB C1BB 1.3900 . ?
C1BB H1BB 0.9500 . ?
C1BB C2BB 1.3900 . ?
C2BB H2BB 0.9500 . ?
C5BA H5BA 0.9800 . ?
C5BA H5BB 0.9800 . ?
C5BA H5BC 0.9800 . ?
C4AA H4AA 0.9500 . ?
C8AC H8AC 0.9500 . ?
C8AC C9AC 1.3900 . ?
C8AC C3BC 1.3900 . ?
C9AC H9AC 0.9500 . ?
C9AC C0BC 1.3900 . ?
C0BC H0BC 0.9500 . ?
C0BC C1BC 1.3900 . ?
C1BC H1BC 0.9500 . ?
C1BC C2BC 1.3900 . ?
C2BC H2BC 0.9500 . ?
C2BC C3BC 1.3900 . ?
C3BC H3BC 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.3942 . ?
C4 C1D 1.3944 . ?
C5 H5 0.9500 . ?
C5 C1A 1.3942 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.3941 . ?
C1B H1B 0.9500 . ?
C1B C1C 1.3947 . ?
C1C H1C 0.9500 . ?
C1C C1D 1.3942 . ?
C1D H1D 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 C1 Ru1 169.8(3) . . ?
C3 C2 Ru1 178.9(4) . . ?
C2 C3 C3AA 179.7(8) . . ?
C41 C40 C45 118.3(5) . . ?
C41 C40 P5 122.3(4) . . ?
C45 C40 P5 119.3(4) . . ?
C40 C41 H41 119.8 . . ?
C40 C41 C42 120.5(5) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(6) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(6) . . ?
C45 C44 H44 120.1 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.3(6) . . ?
C44 C45 H45 119.4 . . ?
C39 C34 C35 118.9(5) . . ?
C39 C34 P5 121.4(4) . . ?
C35 C34 P5 119.6(4) . . ?
C34 C39 H39 120.2 . . ?
C34 C39 C38 119.7(6) . . ?
C38 C39 H39 120.2 . . ?
C39 C38 H38 119.4 . . ?
C37 C38 C39 121.3(6) . . ?
C37 C38 H38 119.4 . . ?
C38 C37 H37 120.4 . . ?
C36 C37 C38 119.3(5) . . ?
C36 C37 H37 120.4 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.8(6) . . ?
C35 C36 H36 120.1 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.1(6) . . ?
C36 C35 H35 119.5 . . ?
H9A C9 H9B 108.3 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C8 C9 P4 109.3(3) . . ?
P4 C9 H9A 109.8 . . ?
P4 C9 H9B 109.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C9 C8 P5 112.7(3) . . ?
H8A C8 H8B 107.8 . . ?
P5 C8 H8A 109.0 . . ?
P5 C8 H8B 109.0 . . ?
C47 C46 C51 118.8(4) . . ?
C47 C46 P4 118.8(3) . . ?
C51 C46 P4 121.9(4) . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(5) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(6) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(5) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.7(5) . . ?
C51 C50 H50 119.7 . . ?
C46 C51 C50 120.1(6) . . ?
C46 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C52 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C56 C57 C52 120.5(5) . . ?
C57 C52 P4 123.2(3) . . ?
C53 C52 C57 118.8(4) . . ?
C53 C52 P4 117.9(3) . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.5(5) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.3 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.3 . . ?
C57 C56 H56 119.6 . . ?
C55 C56 C57 120.7(5) . . ?
C55 C56 H56 119.6 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.7(5) . . ?
C23 C22 P2 123.1(4) . . ?
C27 C22 C23 118.6(4) . . ?
C27 C22 P2 118.3(3) . . ?
C22 C27 H27 119.4 . . ?
C26 C27 C22 121.1(5) . . ?
C26 C27 H27 119.4 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 119.9(5) . . ?
C24 C25 H25 120.0 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C28 120.4(5) . . ?
C28 C33 H33 119.8 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C29 C30 H30 119.7 . . ?
C4AA C30 C29 120.6(5) . . ?
C4AA C30 H30 119.7 . . ?
C33 C32 H32 119.6 . . ?
C4AA C32 C33 120.8(5) . . ?
C4AA C32 H32 119.6 . . ?
C33 C28 P2 121.2(4) . . ?
C29 C28 C33 118.6(4) . . ?
C29 C28 P2 120.0(3) . . ?
H7A C7 H7B 107.8 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
C6 C7 P2 112.6(3) . . ?
P2 C7 H7A 109.1 . . ?
P2 C7 H7B 109.1 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C7 C6 P3 108.1(3) . . ?
H6A C6 H6B 108.4 . . ?
P3 C6 H6A 110.1 . . ?
P3 C6 H6B 110.1 . . ?
C11 C10 C15 118.6(4) . . ?
C11 C10 P3 121.6(3) . . ?
C15 C10 P3 119.7(3) . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.0 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.7(5) . . ?
C14 C15 H15 119.7 . . ?
C21 C16 P3 121.4(3) . . ?
C17 C16 C21 118.4(4) . . ?
C17 C16 P3 120.2(3) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C19 120.5(5) . . ?
C19 C20 H20 119.8 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.4(5) . . ?
C17 C18 H18 119.8 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C63 C58 H58 120.0 . . ?
C63 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C58 C63 H63 120.0 . . ?
C58 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C9 P4 Ru1 104.83(14) . . ?
C46 P4 C9 103.9(2) . . ?
C46 P4 Ru1 120.77(14) . . ?
C52 P4 C9 104.1(2) . . ?
C52 P4 C46 100.14(19) . . ?
C52 P4 Ru1 120.89(14) . . ?
C40 P5 C8 102.8(2) . . ?
C40 P5 Ru1 121.44(16) . . ?
C34 P5 C40 100.8(2) . . ?
C34 P5 C8 101.8(2) . . ?
C34 P5 Ru1 118.63(15) . . ?
C8 P5 Ru1 108.65(15) . . ?
C6 P3 Ru1 103.49(14) . . ?
C10 P3 C6 98.21(19) . . ?
C10 P3 Ru1 123.88(14) . . ?
C16 P3 C6 104.3(2) . . ?
C16 P3 C10 101.67(19) . . ?
C16 P3 Ru1 121.35(14) . . ?
C22 P2 C28 103.1(2) . . ?
C22 P2 C7 101.1(2) . . ?
C22 P2 Ru1 123.85(15) . . ?
C28 P2 C7 102.9(2) . . ?
C28 P2 Ru1 115.65(14) . . ?
C7 P2 Ru1 107.56(14) . . ?
C1 Ru1 P4 86.06(11) . . ?
C1 Ru1 P5 83.25(12) . . ?
C1 Ru1 P3 99.44(11) . . ?
C1 Ru1 P2 99.93(12) . . ?
C2 Ru1 C1 173.85(16) . . ?
C2 Ru1 P4 91.96(11) . . ?
C2 Ru1 P5 90.73(11) . . ?
C2 Ru1 P3 82.61(11) . . ?
C2 Ru1 P2 86.06(11) . . ?
P4 Ru1 P3 174.48(4) . . ?
P4 Ru1 P2 96.42(4) . . ?
P5 Ru1 P4 82.57(4) . . ?
P5 Ru1 P3 98.50(4) . . ?
P5 Ru1 P2 176.61(4) . . ?
P3 Ru1 P2 82.20(3) . . ?
C3AA O3 C5BA 114.7(11) . . ?
C3 C3AA O6A 106.2(10) . . ?
O3 C3AA C3 112.5(7) . . ?
O3 C3AA O6A 94.8(11) . . ?
O6 C3AA C3 127.1(8) . . ?
O6 C3AA O3 109.7(9) . . ?
C7AB C6AB H6AB 120.0 . . ?
C7AB C6AB C4A 120.0 . . ?
C4A C6AB H6AB 120.0 . . ?
C6AB C7AB H7AB 120.0 . . ?
C6AB C7AB C5A 120.0 . . ?
C5A C7AB H7AB 120.0 . . ?
C7AB C5A H5A 120.0 . . ?
C7AB C5A C5AB 120.0 . . ?
C5AB C5A H5A 120.0 . . ?
C5A C5AB H5AB 120.0 . . ?
C4AB C5AB C5A 120.0 . . ?
C4AB C5AB H5AB 120.0 . . ?
C5AB C4AB H4AB 120.0 . . ?
C4A C4AB C5AB 120.0 . . ?
C4A C4AB H4AB 120.0 . . ?
C6AB C4A H4A 120.0 . . ?
C4AB C4A C6AB 120.0 . . ?
C4AB C4A H4A 120.0 . . ?
C8AB C3BB H3BB 120.0 . . ?
C8AB C3BB C2BB 120.0 . . ?
C2BB C3BB H3BB 120.0 . . ?
C3BB C8AB H8AB 120.0 . . ?
C9AB C8AB C3BB 120.0 . . ?
C9AB C8AB H8AB 120.0 . . ?
C8AB C9AB H9AB 120.0 . . ?
C0BB C9AB C8AB 120.0 . . ?
C0BB C9AB H9AB 120.0 . . ?
C9AB C0BB H0BB 120.0 . . ?
C9AB C0BB C1BB 120.0 . . ?
C1BB C0BB H0BB 120.0 . . ?
C0BB C1BB H1BB 120.0 . . ?
C0BB C1BB C2BB 120.0 . . ?
C2BB C1BB H1BB 120.0 . . ?
C3BB C2BB H2BB 120.0 . . ?
C1BB C2BB C3BB 120.0 . . ?
C1BB C2BB H2BB 120.0 . . ?
O3 C5BA H5BA 109.5 . . ?
O3 C5BA H5BB 109.5 . . ?
O3 C5BA H5BC 109.5 . . ?
H5BA C5BA H5BB 109.5 . . ?
H5BA C5BA H5BC 109.5 . . ?
H5BB C5BA H5BC 109.5 . . ?
C30 C4AA C32 119.3(5) . . ?
C30 C4AA H4AA 120.4 . . ?
C32 C4AA H4AA 120.4 . . ?
C9AC C8AC H8AC 120.0 . . ?
C9AC C8AC C3BC 120.0 . . ?
C3BC C8AC H8AC 120.0 . . ?
C8AC C9AC H9AC 120.0 . . ?
C0BC C9AC C8AC 120.0 . . ?
C0BC C9AC H9AC 120.0 . . ?
C9AC C0BC H0BC 120.0 . . ?
C9AC C0BC C1BC 120.0 . . ?
C1BC C0BC H0BC 120.0 . . ?
C0BC C1BC H1BC 120.0 . . ?
C2BC C1BC C0BC 120.0 . . ?
C2BC C1BC H1BC 120.0 . . ?
C1BC C2BC H2BC 120.0 . . ?
C1BC C2BC C3BC 120.0 . . ?
C3BC C2BC H2BC 120.0 . . ?
C8AC C3BC H3BC 120.0 . . ?
C2BC C3BC C8AC 120.0 . . ?
C2BC C3BC H3BC 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C1D 120.0 . . ?
C1D C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1A C5 C4 120.0 . . ?
C1A C5 H5 120.0 . . ?
C5 C1A H1A 120.0 . . ?
C1B C1A C5 120.0 . . ?
C1B C1A H1A 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1A C1B C1C 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1C H1C 120.0 . . ?
C1D C1C C1B 120.0 . . ?
C1D C1C H1C 120.0 . . ?
C4 C1D H1D 120.0 . . ?
C1C C1D C4 120.0 . . ?
C1C C1D H1D 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.465
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# 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_skf5025
_database_code_depnum_ccdc_archive 'CCDC 1902213'
loop_
_audit_author_name
_audit_author_address
'Ian Crossley'
;University of Sussex
United Kingdom
;
_audit_update_record             
;
2019-03-10 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_SHFSU01_skf5025             
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.10
RESPONSE: This is the optimal refinement achieveable. Data requird reprocessing to eliminate bad frames due to ice forming during collection, compounded by the small size of crystals.  Recollection was limited by the size and number of viable crystals.  The structural features are comparable to related structures in this work and previously reported, giving confidence in the result.
;
_vrf_PLAT971_skf5025             
;
PROBLEM: Check Calcd Resid. Dens.  1.30A   From C25             4.57 eA-3  
RESPONSE: Disorder in the supporting dppe backbone could not be fully modelled.
;
_vrf_PLAT973_skf5025             
;
PROBLEM: Check Calcd Positive Resid. Density on      Ru01       3.68 eA-3  
RESPONSE: Ghosting of residual density along the ruthenium axis is of unknown origin
;

# end Validation Reply Form
_audit_creation_date             2019-03-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '2(C63 H55 O2 P5 Ru), 2(C6 H6)'
_chemical_formula_sum            'C138 H122 O4 P10 Ru2'
_chemical_formula_weight         2356.37
_chemical_oxdiff_formula         'Ru1 C100 H100 P5 O2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.2841(4)
_cell_length_b                   24.8606(11)
_cell_length_c                   26.8008(12)
_cell_angle_alpha                110.850(4)
_cell_angle_beta                 90.296(4)
_cell_angle_gamma                93.812(4)
_cell_volume                     5765.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7462
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.8910
_cell_measurement_theta_min      1.9030
_exptl_absorpt_coefficient_mu    3.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3573
_exptl_crystal_description       plate
_exptl_crystal_F_000             2451.9457
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.1371
_diffrn_reflns_av_unetI/netI     0.1453
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            62009
_diffrn_reflns_theta_full        67.0795
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.03
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9639
_diffrn_measured_fraction_theta_max 0.9639
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00   8.00   1.00   10.00    --    0.00  52.00  30.00   96
  2  ω     28.00  78.00   1.00   10.00    --    0.00  52.00-120.00   50
  3  ω     25.00  89.00   1.00   10.00    --    0.00  52.00  30.00   64
  4  ω   -125.00 -78.00   1.00   47.50    --  -89.00  52.00 -60.00   47
  5  ω    -58.00 -19.00   1.00   47.50    --  -89.00  52.00-120.00   39
  6  ω    -56.00  -5.00   1.00   47.50    --  -89.00  52.00 -60.00   51
  7  ω   -177.00-148.00   1.00   47.50    --  -89.00  52.00 -60.00   29
  8  ω    -79.00 -29.00   1.00   47.50    --  -89.00   0.00-120.00   50
  9  ω   -170.00-133.00   1.00   47.50    --  -89.00  52.00-120.00   37
 10  ω   -126.00 -98.00   1.00   47.50    --  -89.00  52.00-120.00   28
 11  ω    -25.00   0.00   1.00   47.50    --  -89.00  52.00 150.00   25
 12  ω   -177.00 -26.00   1.00   47.50    --  -89.00  52.00  30.00  151
 13  ω   -177.00  -1.00   1.00   47.50    --  -89.00  52.00-180.00  176
 14  ω   -155.00-147.00   1.00   47.50    --  -89.00  52.00  60.00    8
 15  ω    -32.00 -18.00   1.00   47.50    --  -89.00  52.00  90.00   14
 16  ω   -165.00-140.00   1.00   47.50    --  -89.00  52.00  90.00   25
 17  ω   -131.00-100.00   1.00   47.50    --  -89.00  29.00  30.00   31
 18  ω   -165.00 -98.00   1.00   47.50    --  -89.00  52.00 -30.00   67
 19  ω    -84.00 -51.00   1.00   47.50    --  -89.00  52.00 -30.00   33
 20  ω   -164.00 -41.00   1.00   47.50    --  -89.00  52.00 -90.00  123
 21  ω   -157.00-119.00   1.00   47.50    --  -89.00  52.00 150.00   38
 22  ω   -104.00 -77.00   1.00   47.50    --  -89.00  52.00 150.00   27
 23  ω   -162.00-137.00   1.00   47.50    --  -89.00   0.00-120.00   25
 24  ω   -159.00-132.00   1.00   47.50    --  -89.00  52.00-150.00   27
 25  ω   -107.00 -80.00   1.00   47.50    --  -89.00  52.00-150.00   27
 26  ω    -59.00 -33.00   1.00   47.50    --  -89.00  52.00-150.00   26
 27  ω   -154.00-127.00   1.00   47.50    --  -89.00  52.00   0.00   27
 28  ω    -60.00 -33.00   1.00   47.50    --  -89.00  52.00   0.00   27
 29  ω    -80.00 -36.00   1.00   47.50    --  -89.00  52.00 120.00   44
 30  ω    -84.00 -57.00   1.00   47.50    --  -89.00  52.00  60.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1593656000
_diffrn_orient_matrix_UB_12      -0.0128568000
_diffrn_orient_matrix_UB_13      0.0025464000
_diffrn_orient_matrix_UB_21      0.0118291000
_diffrn_orient_matrix_UB_22      0.0400965000
_diffrn_orient_matrix_UB_23      0.0590862000
_diffrn_orient_matrix_UB_31      -0.0463220000
_diffrn_orient_matrix_UB_32      -0.0514557000
_diffrn_orient_matrix_UB_33      0.0170130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              27
_reflns_limit_k_min              -29
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                12314
_reflns_number_total             19809
_reflns_odcompleteness_completeness 96.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         5.0245
_refine_diff_density_min         -1.1272
_refine_diff_density_rms         0.2486
_refine_ls_d_res_high            0.8370
_refine_ls_d_res_low             14.6028
_refine_ls_goodness_of_fit_ref   1.0374
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    234
_refine_ls_number_parameters     1365
_refine_ls_number_reflns         19809
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.1013
_refine_ls_restrained_S_all      1.0372
_refine_ls_shift/su_max          0.1254
_refine_ls_shift/su_mean         0.0135
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1725P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2511
_refine_ls_wR_factor_ref         0.3048
_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. Uiso/Uaniso restraints and constraints
Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C130, C132, H132, C131, C127, H131, C128, H127, C129, H130, H128, H129
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C135, C138, H138, C133, C137, C134, H133, C136, H137, H134, H136, H135
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C127, C132, C131, C129, C130, C128
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Secondary CH2 refined with riding coordinates:
 C114(H11d,H11e), C50(H50a,H50b), C87(H87a,H87b), C25(H25a,H25b), C88(H88a,
 H88b), C51(H51a,H51b), C24(H24a,H24b), C113(H11f,H11g)
4.b Aromatic/amide H refined with riding coordinates:
 C106(H106), C122(H122), C27(H27), C126(H126), C49(H49), C28(H28), C57(H57),
 C72(H72), C86(H86), C17(H17), C45(H45), C102(H102), C69(H69), C33(H33),
 C68(H68), C123(H123), C48(H48), C116(H116), C5(H5), C96(H96), C19(H19),
 C104(H104), C59(H59), C63(H63), C117(H117), C21(H21), C85(H85), C31(H31),
 C53(H53), C54(H54), C80(H80), C30(H30), C105(H105), C82(H82), C56(H56),
 C103(H103), C23(H23), C41(H41), C43(H43), C13(H13), C47(H47), C97(H97),
 C20(H20), C90(H90), C120(H120), C108(H108), C111(H111), C35(H35), C9(H9),
 C8(H8), C119(H119), C46(H46), C118(H118), C29(H29), C112(H112), C91(H91),
 C71(H71), C62(H62), C6(H6), C94(H94), C22(H22), C76(H76), C60(H60), C34(H34),
 C100(H100), C16(H16), C98(H98), C42(H42), C84(H84), C125(H125), C55(H55),
 C77(H77), C83(H83), C110(H110), C109(H109), C37(H37), C92(H92), C93(H93),
 C39(H39), C124(H124), C99(H99), C78(H78), C61(H61), C14(H14), C36(H36),
 C15(H15), C79(H79), C40(H40), C133(H133), C134(H134), C135(H135), C136(H136),
 C137(H137), C138(H138), C127(H127), C128(H128), C129(H129), C130(H130),
 C131(H131), C132(H132)
4.c Fitted hexagon refined as free rotating group:
 C133(C134,C135,C136,C137,C138), C127(C128,C129,C130,C131,C132)
4.d Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C74(H74a,H74b,H74c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru01 Ru 0.82752(6) 0.73505(3) -0.04775(3) 0.0336(2) Uani 1.000000 . .
Ru02 Ru 0.57526(6) 0.74063(3) 0.45466(3) 0.0338(2) Uani 1.000000 . .
P2 P 0.9729(2) 0.65939(10) -0.05227(9) 0.0352(5) Uani 1.000000 . .
P9 P 0.7190(2) 0.68466(10) 0.38436(9) 0.0359(5) Uani 1.000000 . .
P4 P 0.6594(2) 0.68035(10) -0.11774(8) 0.0344(5) Uani 1.000000 . .
P3 P 0.9823(2) 0.78761(10) 0.02560(9) 0.0354(5) Uani 1.000000 . .
P10 P 0.7664(2) 0.81159(10) 0.46317(9) 0.0369(5) Uani 1.000000 . .
P5 P 0.6621(2) 0.80676(10) -0.03752(9) 0.0383(5) Uani 1.000000 . .
P8 P 0.4413(2) 0.79488(10) 0.52717(9) 0.0365(5) Uani 1.000000 . .
P7 P 0.4087(2) 0.66530(10) 0.45432(9) 0.0361(5) Uani 1.000000 . .
P1 P 1.1156(3) 0.78321(12) -0.11579(11) 0.0490(6) Uani 1.000000 . .
P6 P 0.2936(3) 0.78043(12) 0.38404(11) 0.0486(6) Uani 1.000000 . .
O1 O 0.1706(7) 0.7139(4) 0.2196(3) 0.0595(19) Uani 1.000000 . .
O4 O 1.2332(8) 0.6464(4) 0.6914(3) 0.0587(19) Uani 1.000000 . .
O3 O 1.2400(8) 0.7420(4) 0.7294(3) 0.0582(18) Uani 1.000000 . .
O2 O 0.1642(9) 0.6173(4) 0.1808(3) 0.066(2) Uani 1.000000 . .
C2 C 0.6889(9) 0.7130(4) 0.0034(3) 0.0366(19) Uani 1.000000 . .
C101 C 0.8147(9) 0.8685(4) 0.5279(4) 0.0369(19) Uani 1.000000 . .
C114 C 0.8978(8) 0.7256(4) 0.3903(3) 0.0347(18) Uani 1.000000 . .
H11d H 0.9744(8) 0.6982(4) 0.3805(3) 0.042(2) Uiso 1.000000 R .
H11e H 0.8994(8) 0.7464(4) 0.3649(3) 0.042(2) Uiso 1.000000 R .
C32 C 1.0180(9) 0.6039(4) -0.1159(4) 0.040(2) Uani 1.000000 . .
C12 C 1.0611(9) 0.8596(4) 0.0326(4) 0.042(2) Uani 1.000000 . .
C106 C 0.7619(10) 0.9235(4) 0.5389(4) 0.042(2) Uani 1.000000 . .
H106 H 0.7087(10) 0.9314(4) 0.5123(4) 0.051(2) Uiso 1.000000 R .
C64 C 0.4230(10) 0.7619(4) 0.4105(4) 0.045(2) Uani 1.000000 . .
C65 C 0.7114(9) 0.7216(4) 0.5066(4) 0.041(2) Uani 1.000000 . .
C121 C 0.7678(9) 0.6146(4) 0.3837(4) 0.040(2) Uani 1.000000 . .
C122 C 0.6855(10) 0.5629(4) 0.3534(4) 0.047(2) Uani 1.000000 . .
H122 H 0.6026(10) 0.5648(4) 0.3333(4) 0.056(3) Uiso 1.000000 R .
C27 C 1.0277(10) 0.6104(4) 0.0258(4) 0.043(2) Uani 1.000000 . .
H27 H 1.1213(10) 0.6297(4) 0.0300(4) 0.051(3) Uiso 1.000000 R .
C26 C 0.9285(9) 0.6158(4) -0.0109(3) 0.0359(18) Uani 1.000000 . .
C126 C 0.8865(10) 0.6103(4) 0.4149(4) 0.046(2) Uani 1.000000 . .
H126 H 0.9418(10) 0.6442(4) 0.4366(4) 0.055(3) Uiso 1.000000 R .
C44 C 0.5869(9) 0.6096(4) -0.1180(3) 0.0343(18) Uani 1.000000 . .
C49 C 0.4724(9) 0.6064(4) -0.0845(4) 0.040(2) Uani 1.000000 . .
H49 H 0.4323(9) 0.6406(4) -0.0622(4) 0.048(2) Uiso 1.000000 R .
C1 C 0.9855(10) 0.7614(4) -0.0904(4) 0.041(2) Uani 1.000000 . .
C115 C 0.6803(9) 0.6686(4) 0.3139(4) 0.039(2) Uani 1.000000 . .
C67 C 0.8874(9) 0.7078(4) 0.5782(4) 0.041(2) Uani 1.000000 . .
C28 C 0.9901(10) 0.5766(4) 0.0569(4) 0.046(2) Uani 1.000000 . .
H28 H 1.0582(10) 0.5730(4) 0.0819(4) 0.056(3) Uiso 1.000000 R .
C50 C 0.4942(9) 0.7220(4) -0.1101(4) 0.041(2) Uani 1.000000 . .
H50a H 0.4976(9) 0.7430(4) -0.1353(4) 0.049(2) Uiso 1.000000 R .
H50b H 0.4072(9) 0.6946(4) -0.1195(4) 0.049(2) Uiso 1.000000 R .
C58 C 0.6538(10) 0.8486(4) -0.0819(4) 0.041(2) Uani 1.000000 . .
C87 C 0.2395(9) 0.6982(4) 0.4783(4) 0.040(2) Uani 1.000000 . .
H87a H 0.1916(9) 0.7071(4) 0.4493(4) 0.048(2) Uiso 1.000000 R .
H87b H 0.1741(9) 0.6704(4) 0.4877(4) 0.048(2) Uiso 1.000000 R .
C66 C 0.7904(9) 0.7138(4) 0.5397(4) 0.040(2) Uani 1.000000 . .
C18 C 0.9197(9) 0.7979(4) 0.0924(4) 0.042(2) Uani 1.000000 . .
C57 C 0.7056(10) 0.9189(4) 0.0403(4) 0.051(2) Uani 1.000000 . .
H57 H 0.7606(10) 0.9283(4) 0.0144(4) 0.061(3) Uiso 1.000000 R .
C38 C 0.6881(9) 0.6635(4) -0.1895(4) 0.040(2) Uani 1.000000 . .
C25 C 1.1534(9) 0.6946(4) -0.0275(4) 0.0368(19) Uani 1.000000 . .
H25a H 1.2140(9) 0.6664(4) -0.0209(4) 0.044(2) Uiso 1.000000 R .
H25b H 1.1995(9) 0.7070(4) -0.0552(4) 0.044(2) Uiso 1.000000 R .
C88 C 0.2663(9) 0.7539(4) 0.5273(3) 0.039(2) Uani 1.000000 . .
H88a H 0.2636(9) 0.7438(4) 0.5599(3) 0.047(2) Uiso 1.000000 R .
H88b H 0.1868(9) 0.7790(4) 0.5289(3) 0.047(2) Uiso 1.000000 R .
C81 C 0.4481(9) 0.6252(4) 0.4975(4) 0.040(2) Uani 1.000000 . .
C3 C 0.6078(10) 0.7048(4) 0.0357(4) 0.043(2) Uani 1.000000 . .
C72 C 0.9299(10) 0.7551(4) 0.6250(4) 0.043(2) Uani 1.000000 . .
H72 H 0.8885(10) 0.7909(4) 0.6319(4) 0.052(3) Uiso 1.000000 R .
C51 C 0.4823(9) 0.7642(5) -0.0544(4) 0.053(3) Uani 1.000000 . .
H51a H 0.4619(9) 0.7438(5) -0.0292(4) 0.063(3) Uiso 1.000000 R .
H51b H 0.4040(9) 0.7899(5) -0.0527(4) 0.063(3) Uiso 1.000000 R .
C86 C 0.3593(10) 0.6235(4) 0.5389(4) 0.046(2) Uani 1.000000 . .
H86 H 0.2719(10) 0.6423(4) 0.5440(4) 0.056(3) Uiso 1.000000 R .
C17 C 1.0264(11) 0.8871(4) -0.0024(4) 0.048(2) Uani 1.000000 . .
H17 H 0.9544(11) 0.8692(4) -0.0296(4) 0.058(3) Uiso 1.000000 R .
C45 C 0.6456(10) 0.5595(4) -0.1491(4) 0.042(2) Uani 1.000000 . .
H45 H 0.7221(10) 0.5609(4) -0.1722(4) 0.050(2) Uiso 1.000000 R .
C102 C 0.8941(9) 0.8584(4) 0.5670(4) 0.042(2) Uani 1.000000 . .
H102 H 0.9287(9) 0.8213(4) 0.5600(4) 0.050(3) Uiso 1.000000 R .
C95 C 0.5105(9) 0.8086(4) 0.5951(4) 0.044(2) Uani 1.000000 . .
C24 C 1.1468(9) 0.7471(4) 0.0240(4) 0.043(2) Uani 1.000000 . .
H24a H 1.2342(9) 0.7734(4) 0.0276(4) 0.052(3) Uiso 1.000000 R .
H24b H 1.1467(9) 0.7341(4) 0.0549(4) 0.052(3) Uiso 1.000000 R .
C4 C 0.5092(9) 0.6943(4) 0.0718(4) 0.044(2) Uani 1.000000 . .
C69 C 1.0418(10) 0.6509(5) 0.6098(4) 0.047(2) Uani 1.000000 . .
H69 H 1.0760(10) 0.6144(5) 0.6057(4) 0.057(3) Uiso 1.000000 R .
C33 C 0.9994(10) 0.5447(4) -0.1263(4) 0.046(2) Uani 1.000000 . .
H33 H 0.9651(10) 0.5313(4) -0.0992(4) 0.055(3) Uiso 1.000000 R .
C89 C 0.3834(10) 0.8651(4) 0.5321(4) 0.044(2) Uani 1.000000 . .
C68 C 0.9456(10) 0.6552(4) 0.5715(4) 0.046(2) Uani 1.000000 . .
H68 H 0.9193(10) 0.6222(4) 0.5407(4) 0.055(3) Uiso 1.000000 R .
C75 C 0.3454(9) 0.6068(4) 0.3924(4) 0.039(2) Uani 1.000000 . .
C123 C 0.7234(12) 0.5103(4) 0.3526(5) 0.054(3) Uani 1.000000 . .
H123 H 0.6685(12) 0.4760(4) 0.3316(5) 0.065(3) Uiso 1.000000 R .
C48 C 0.4190(10) 0.5534(4) -0.0844(4) 0.047(2) Uani 1.000000 . .
H48 H 0.3381(10) 0.5509(4) -0.0635(4) 0.056(3) Uiso 1.000000 R .
C116 C 0.5886(11) 0.7024(5) 0.2984(4) 0.048(2) Uani 1.000000 . .
H116 H 0.5389(11) 0.7306(5) 0.3250(4) 0.058(3) Uiso 1.000000 R .
C5 C 0.4698(10) 0.7400(5) 0.1166(4) 0.047(2) Uani 1.000000 . .
H5 H 0.5117(10) 0.7778(5) 0.1228(4) 0.057(3) Uiso 1.000000 R .
C96 C 0.5156(10) 0.7623(5) 0.6132(4) 0.047(2) Uani 1.000000 . .
H96 H 0.4833(10) 0.7245(5) 0.5900(4) 0.057(3) Uiso 1.000000 R .
C52 C 0.6381(9) 0.8629(4) 0.0269(4) 0.040(2) Uani 1.000000 . .
C107 C 0.7881(10) 0.8525(4) 0.4179(4) 0.041(2) Uani 1.000000 . .
C19 C 0.8780(11) 0.8509(4) 0.1280(4) 0.047(2) Uani 1.000000 . .
H19 H 0.8866(11) 0.8840(4) 0.1180(4) 0.056(3) Uiso 1.000000 R .
C104 C 0.8693(12) 0.9547(5) 0.6277(4) 0.055(3) Uani 1.000000 . .
H104 H 0.8867(12) 0.9837(5) 0.6619(4) 0.066(3) Uiso 1.000000 R .
C59 C 0.5399(11) 0.8846(4) -0.0778(4) 0.050(2) Uani 1.000000 . .
H59 H 0.4737(11) 0.8900(4) -0.0498(4) 0.059(3) Uiso 1.000000 R .
C63 C 0.7466(11) 0.8416(5) -0.1229(4) 0.052(2) Uani 1.000000 . .
H63 H 0.8224(11) 0.8167(5) -0.1270(4) 0.062(3) Uiso 1.000000 R .
C117 C 0.5682(11) 0.6962(5) 0.2457(4) 0.050(2) Uani 1.000000 . .
H117 H 0.5083(11) 0.7211(5) 0.2367(4) 0.059(3) Uiso 1.000000 R .
C113 C 0.9296(9) 0.7685(5) 0.4461(4) 0.050(2) Uani 1.000000 . U
H11f H 1.0174(9) 0.7938(5) 0.4471(4) 0.060(3) Uiso 1.000000 R .
H11g H 0.9440(9) 0.7484(5) 0.4715(4) 0.060(3) Uiso 1.000000 R .
C21 C 0.8160(12) 0.8079(5) 0.1925(5) 0.060(3) Uani 1.000000 . .
H21 H 0.7836(12) 0.8118(5) 0.2271(5) 0.072(3) Uiso 1.000000 R .
C85 C 0.3952(11) 0.5952(5) 0.5726(4) 0.053(2) Uani 1.000000 . .
H85 H 0.3341(11) 0.5959(5) 0.6011(4) 0.063(3) Uiso 1.000000 R .
C31 C 0.7926(9) 0.5874(4) -0.0156(4) 0.041(2) Uani 1.000000 . .
H31 H 0.7224(9) 0.5922(4) -0.0393(4) 0.049(2) Uiso 1.000000 R .
C53 C 0.5552(10) 0.8511(5) 0.0660(4) 0.046(2) Uani 1.000000 . .
H53 H 0.5071(10) 0.8140(5) 0.0583(4) 0.055(3) Uiso 1.000000 R .
C54 C 0.5432(12) 0.8938(5) 0.1162(5) 0.058(3) Uani 1.000000 . .
H54 H 0.4863(12) 0.8856(5) 0.1423(5) 0.070(3) Uiso 1.000000 R .
C80 C 0.3052(10) 0.5515(4) 0.3930(4) 0.048(2) Uani 1.000000 . .
H80 H 0.3145(10) 0.5438(4) 0.4250(4) 0.057(3) Uiso 1.000000 R .
C30 C 0.7560(9) 0.5523(4) 0.0130(4) 0.041(2) Uani 1.000000 . .
H30 H 0.6651(9) 0.5308(4) 0.0070(4) 0.049(2) Uiso 1.000000 R .
C7 C 0.3085(9) 0.6761(5) 0.1437(4) 0.046(2) Uani 1.000000 . .
C105 C 0.7885(11) 0.9652(5) 0.5884(4) 0.055(3) Uani 1.000000 . .
H105 H 0.7513(11) 1.0019(5) 0.5962(4) 0.066(3) Uiso 1.000000 R .
C82 C 0.5742(9) 0.5962(4) 0.4918(4) 0.043(2) Uani 1.000000 . .
H82 H 0.6387(9) 0.5976(4) 0.4649(4) 0.051(3) Uiso 1.000000 R .
C56 C 0.6935(11) 0.9597(5) 0.0897(5) 0.059(3) Uani 1.000000 . .
H56 H 0.7413(11) 0.9970(5) 0.0978(5) 0.071(3) Uiso 1.000000 R .
C103 C 0.9235(11) 0.9012(5) 0.6157(4) 0.055(3) Uani 1.000000 . .
H103 H 0.9817(11) 0.8939(5) 0.6416(4) 0.066(3) Uiso 1.000000 R .
C23 C 0.9055(10) 0.7508(5) 0.1097(4) 0.049(2) Uani 1.000000 . .
H23 H 0.9332(10) 0.7143(5) 0.0867(4) 0.059(3) Uiso 1.000000 R .
C41 C 0.7162(12) 0.6502(5) -0.2962(4) 0.054(3) Uani 1.000000 . .
H41 H 0.7274(12) 0.6452(5) -0.3327(4) 0.065(3) Uiso 1.000000 R .
C43 C 0.5833(11) 0.6322(5) -0.2272(4) 0.051(2) Uani 1.000000 . .
H43 H 0.5000(11) 0.6151(5) -0.2167(4) 0.061(3) Uiso 1.000000 R .
C13 C 1.1672(11) 0.8865(5) 0.0716(4) 0.052(2) Uani 1.000000 . .
H13 H 1.1965(11) 0.8675(5) 0.0947(4) 0.063(3) Uiso 1.000000 R .
C47 C 0.4822(11) 0.5045(4) -0.1141(4) 0.052(3) Uani 1.000000 . .
H47 H 0.4487(11) 0.4685(4) -0.1119(4) 0.063(3) Uiso 1.000000 R .
C97 C 0.5662(11) 0.7706(5) 0.6633(4) 0.057(3) Uani 1.000000 . .
H97 H 0.5634(11) 0.7389(5) 0.6754(4) 0.068(3) Uiso 1.000000 R .
C20 C 0.8252(11) 0.8557(5) 0.1770(4) 0.058(3) Uani 1.000000 . .
H20 H 0.7950(11) 0.8916(5) 0.2002(4) 0.070(3) Uiso 1.000000 R .
C90 C 0.4211(10) 0.8916(4) 0.4953(4) 0.046(2) Uani 1.000000 . .
H90 H 0.4811(10) 0.8727(4) 0.4667(4) 0.055(3) Uiso 1.000000 R .
C120 C 0.7471(11) 0.6265(5) 0.2727(4) 0.049(2) Uani 1.000000 . .
H120 H 0.8110(11) 0.6025(5) 0.2812(4) 0.059(3) Uiso 1.000000 R .
C108 C 0.9214(11) 0.8839(5) 0.4194(4) 0.051(2) Uani 1.000000 . .
H108 H 0.9916(11) 0.8890(5) 0.4469(4) 0.061(3) Uiso 1.000000 R .
C111 C 0.7156(11) 0.8723(5) 0.3396(4) 0.051(2) Uani 1.000000 . .
H111 H 0.6442(11) 0.8692(5) 0.3130(4) 0.062(3) Uiso 1.000000 R .
C35 C 1.0872(12) 0.5226(5) -0.2144(4) 0.054(3) Uani 1.000000 . .
H35 H 1.1117(12) 0.4951(5) -0.2476(4) 0.065(3) Uiso 1.000000 R .
C9 C 0.4477(10) 0.6385(5) 0.0645(4) 0.046(2) Uani 1.000000 . .
H9 H 0.4727(10) 0.6066(5) 0.0344(4) 0.056(3) Uiso 1.000000 R .
C8 C 0.3509(10) 0.6296(5) 0.1007(4) 0.049(2) Uani 1.000000 . .
H8 H 0.3135(10) 0.5915(5) 0.0961(4) 0.058(3) Uiso 1.000000 R .
C119 C 0.7209(12) 0.6194(5) 0.2195(4) 0.060(3) Uani 1.000000 . .
H119 H 0.7645(12) 0.5899(5) 0.1920(4) 0.071(3) Uiso 1.000000 R .
C46 C 0.5920(12) 0.5065(5) -0.1467(4) 0.054(3) Uani 1.000000 . .
H46 H 0.6326(12) 0.4719(5) -0.1679(4) 0.065(3) Uiso 1.000000 R .
C118 C 0.6330(11) 0.6546(5) 0.2063(4) 0.052(3) Uani 1.000000 . .
H118 H 0.6172(11) 0.6502(5) 0.1700(4) 0.062(3) Uiso 1.000000 R .
C29 C 0.8551(10) 0.5490(4) 0.0509(4) 0.047(2) Uani 1.000000 . .
H29 H 0.8286(10) 0.5273(4) 0.0728(4) 0.057(3) Uiso 1.000000 R .
C112 C 0.6884(11) 0.8472(4) 0.3781(4) 0.046(2) Uani 1.000000 . .
H112 H 0.5986(11) 0.8260(4) 0.3767(4) 0.056(3) Uiso 1.000000 R .
C91 C 0.3733(11) 0.9445(5) 0.4994(5) 0.054(3) Uani 1.000000 . .
H91 H 0.4010(11) 0.9617(5) 0.4741(5) 0.065(3) Uiso 1.000000 R .
C71 C 1.0314(10) 0.7501(5) 0.6613(4) 0.047(2) Uani 1.000000 . .
H71 H 1.0616(10) 0.7828(5) 0.6918(4) 0.056(3) Uiso 1.000000 R .
C62 C 0.7327(12) 0.8703(5) -0.1592(5) 0.058(3) Uani 1.000000 . .
H62 H 0.8006(12) 0.8663(5) -0.1864(5) 0.069(3) Uiso 1.000000 R .
C6 C 0.3701(10) 0.7315(5) 0.1526(4) 0.048(2) Uani 1.000000 . .
H6 H 0.3448(10) 0.7632(5) 0.1828(4) 0.057(3) Uiso 1.000000 R .
C94 C 0.2905(11) 0.8948(5) 0.5732(4) 0.053(3) Uani 1.000000 . .
H94 H 0.2602(11) 0.8780(5) 0.5985(4) 0.063(3) Uiso 1.000000 R .
C73 C 1.1949(10) 0.6913(5) 0.6923(4) 0.050(2) Uani 1.000000 . .
C22 C 0.8530(11) 0.7555(5) 0.1588(4) 0.057(3) Uani 1.000000 . .
H22 H 0.8425(11) 0.7227(5) 0.1691(4) 0.068(3) Uiso 1.000000 R .
C76 C 0.3293(11) 0.6170(5) 0.3458(4) 0.053(3) Uani 1.000000 . .
H76 H 0.3557(11) 0.6544(5) 0.3453(4) 0.063(3) Uiso 1.000000 R .
C60 C 0.5232(13) 0.9122(5) -0.1139(5) 0.060(3) Uani 1.000000 . .
H60 H 0.4461(13) 0.9364(5) -0.1108(5) 0.072(3) Uiso 1.000000 R .
C34 C 1.0299(10) 0.5060(4) -0.1748(4) 0.050(2) Uani 1.000000 . .
H34 H 1.0107(10) 0.4660(4) -0.1815(4) 0.060(3) Uiso 1.000000 R .
C100 C 0.5698(11) 0.8632(5) 0.6286(4) 0.054(3) Uani 1.000000 . .
H100 H 0.5726(11) 0.8954(5) 0.6172(4) 0.064(3) Uiso 1.000000 R .
C16 C 1.0926(11) 0.9391(5) 0.0013(4) 0.049(2) Uani 1.000000 . .
H16 H 1.0687(11) 0.9562(5) -0.0240(4) 0.059(3) Uiso 1.000000 R .
C98 C 0.6212(13) 0.8242(6) 0.6969(4) 0.064(3) Uani 1.000000 . .
H98 H 0.6563(13) 0.8297(6) 0.7318(4) 0.077(4) Uiso 1.000000 R .
C42 C 0.5993(12) 0.6256(5) -0.2804(4) 0.054(3) Uani 1.000000 . .
H42 H 0.5271(12) 0.6036(5) -0.3061(4) 0.065(3) Uiso 1.000000 R .
C84 C 0.5189(10) 0.5661(4) 0.5652(4) 0.046(2) Uani 1.000000 . .
H84 H 0.5432(10) 0.5463(4) 0.5882(4) 0.055(3) Uiso 1.000000 R .
C125 C 0.9221(12) 0.5569(5) 0.4138(5) 0.062(3) Uani 1.000000 . .
H125 H 1.0022(12) 0.5543(5) 0.4348(5) 0.074(4) Uiso 1.000000 R .
C55 C 0.6133(12) 0.9480(5) 0.1283(4) 0.057(3) Uani 1.000000 . .
H55 H 0.6062(12) 0.9768(5) 0.1627(4) 0.069(3) Uiso 1.000000 R .
C70 C 1.0880(10) 0.6983(4) 0.6532(4) 0.044(2) Uani 1.000000 . .
C77 C 0.2757(14) 0.5743(5) 0.2997(4) 0.062(3) Uani 1.000000 . .
H77 H 0.2640(14) 0.5826(5) 0.2680(4) 0.075(3) Uiso 1.000000 R .
C83 C 0.6088(10) 0.5659(4) 0.5232(4) 0.045(2) Uani 1.000000 . .
H83 H 0.6929(10) 0.5450(4) 0.5167(4) 0.054(3) Uiso 1.000000 R .
C110 C 0.8460(13) 0.9012(5) 0.3410(5) 0.058(3) Uani 1.000000 . .
H110 H 0.8668(13) 0.9176(5) 0.3145(5) 0.070(3) Uiso 1.000000 R .
C109 C 0.9485(12) 0.9071(5) 0.3804(5) 0.056(3) Uani 1.000000 . .
H109 H 1.0391(12) 0.9274(5) 0.3807(5) 0.067(3) Uiso 1.000000 R .
C10 C 0.2052(10) 0.6650(5) 0.1823(4) 0.052(3) Uani 1.000000 . .
C37 C 1.0738(13) 0.6211(5) -0.1569(4) 0.057(3) Uani 1.000000 . .
H37 H 1.0878(13) 0.6610(5) -0.1516(4) 0.068(3) Uiso 1.000000 R .
C92 C 0.2852(13) 0.9722(5) 0.5405(5) 0.066(3) Uani 1.000000 . .
H92 H 0.2531(13) 1.0087(5) 0.5436(5) 0.079(4) Uiso 1.000000 R .
C93 C 0.2434(12) 0.9475(5) 0.5772(5) 0.061(3) Uani 1.000000 . .
H93 H 0.1821(12) 0.9669(5) 0.6052(5) 0.073(3) Uiso 1.000000 R .
C39 C 0.8052(12) 0.6887(6) -0.2056(4) 0.066(3) Uani 1.000000 . .
H39 H 0.8786(12) 0.7107(6) -0.1804(4) 0.079(4) Uiso 1.000000 R .
C124 C 0.8431(12) 0.5076(5) 0.3828(5) 0.061(3) Uani 1.000000 . .
H124 H 0.8705(12) 0.4711(5) 0.3819(5) 0.073(4) Uiso 1.000000 R .
C99 C 0.6244(12) 0.8689(6) 0.6791(4) 0.061(3) Uani 1.000000 . .
H99 H 0.6654(12) 0.9055(6) 0.7018(4) 0.074(4) Uiso 1.000000 R .
C78 C 0.2388(13) 0.5195(5) 0.2993(5) 0.062(3) Uani 1.000000 . .
H78 H 0.2049(13) 0.4895(5) 0.2673(5) 0.074(3) Uiso 1.000000 R .
C61 C 0.6191(14) 0.9043(5) -0.1544(5) 0.066(3) Uani 1.000000 . .
H61 H 0.6065(14) 0.9227(5) -0.1796(5) 0.079(4) Uiso 1.000000 R .
C14 C 1.2323(12) 0.9412(5) 0.0779(5) 0.058(3) Uani 1.000000 . .
H14 H 1.3009(12) 0.9604(5) 0.1061(5) 0.069(3) Uiso 1.000000 R .
C36 C 1.1077(15) 0.5810(5) -0.2040(5) 0.065(3) Uani 1.000000 . .
H36 H 1.1472(15) 0.5937(5) -0.2308(5) 0.079(4) Uiso 1.000000 R .
C15 C 1.1927(12) 0.9667(5) 0.0410(5) 0.064(3) Uani 1.000000 . .
H15 H 1.2361(12) 1.0035(5) 0.0439(5) 0.077(4) Uiso 1.000000 R .
C11 C 0.0685(12) 0.7066(6) 0.2583(5) 0.065(3) Uani 1.000000 . .
H11a H -0.020(4) 0.685(3) 0.2395(5) 0.098(5) Uiso 1.000000 GR .
H11b H 0.112(4) 0.685(3) 0.278(2) 0.098(5) Uiso 1.000000 GR .
H11c H 0.045(7) 0.7446(6) 0.283(2) 0.098(5) Uiso 1.000000 GR .
C79 C 0.2523(12) 0.5089(5) 0.3469(5) 0.060(3) Uani 1.000000 . .
H79 H 0.2244(12) 0.4716(5) 0.3474(5) 0.072(3) Uiso 1.000000 R .
C40 C 0.8164(14) 0.6820(7) -0.2590(5) 0.079(4) Uani 1.000000 . .
H40 H 0.8971(14) 0.7004(7) -0.2697(5) 0.095(5) Uiso 1.000000 R .
C74 C 1.3451(13) 0.7391(7) 0.7682(5) 0.070(3) Uani 1.000000 . .
H74a H 1.433(4) 0.724(4) 0.7502(7) 0.106(5) Uiso 1.000000 GR .
H74b H 1.368(7) 0.7777(9) 0.795(2) 0.106(5) Uiso 1.000000 GR .
H74c H 1.306(4) 0.713(3) 0.786(3) 0.106(5) Uiso 1.000000 GR .
C138 C 0.3493(13) 0.9003(5) 0.3113(4) 0.087(4) Uani 1.000000 G U
H138 H 0.3733(13) 0.8887(5) 0.3403(4) 0.105(5) Uiso 1.000000 R U
C134 C 0.2013(9) 0.8880(5) 0.2334(4) 0.112(7) Uani 1.000000 G U
H134 H 0.1242(9) 0.8678(5) 0.2091(4) 0.135(8) Uiso 1.000000 R U
C136 C 0.3917(12) 0.9640(4) 0.2622(5) 0.091(5) Uani 1.000000 G U
H136 H 0.4448(12) 0.9958(4) 0.2576(5) 0.110(6) Uiso 1.000000 R U
C132 C 1.0490(13) 0.9510(7) 0.8046(4) 0.109(6) Uani 1.000000 G U
H132 H 0.9754(13) 0.9610(7) 0.8301(4) 0.131(8) Uiso 1.000000 R U
C133 C 0.2365(12) 0.8709(4) 0.2758(5) 0.105(6) Uani 1.000000 . U
H133 H 0.1834(12) 0.8391(4) 0.2804(5) 0.126(7) Uiso 1.000000 R U
C129 C 1.2645(11) 0.9217(7) 0.7301(5) 0.113(7) Uani 1.000000 G U
H129 H 1.3382(11) 0.9117(7) 0.7046(5) 0.135(8) Uiso 1.000000 R U
C137 C 0.4269(9) 0.9469(5) 0.3045(4) 0.084(4) Uani 1.000000 G U
H137 H 0.5040(9) 0.9670(5) 0.3289(4) 0.101(5) Uiso 1.000000 R U
C135 C 0.2789(12) 0.9345(6) 0.2267(3) 0.103(6) Uani 1.000000 G U
H135 H 0.2549(12) 0.9462(6) 0.1977(3) 0.124(7) Uiso 1.000000 R U
C130 C 1.1819(14) 0.9676(6) 0.7339(4) 0.112(7) Uani 1.000000 G U
H130 H 1.1991(14) 0.9890(6) 0.7111(4) 0.134(8) Uiso 1.000000 R U
C131 C 1.0741(12) 0.9822(5) 0.7712(5) 0.097(5) Uani 1.000000 G U
H131 H 1.0177(12) 1.0136(5) 0.7739(5) 0.116(6) Uiso 1.000000 R U
C128 C 1.2394(16) 0.8905(5) 0.7635(8) 0.140(10) Uani 1.000000 G U
H128 H 1.2959(16) 0.8591(5) 0.7608(8) 0.168(12) Uiso 1.000000 R U
C127 C 1.1316(19) 0.9051(6) 0.8007(6) 0.124(8) Uani 1.000000 . U
H127 H 1.1145(19) 0.8838(6) 0.8236(6) 0.149(9) Uiso 1.000000 R U


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
Ru01 P2 2.356(2) . ?
Ru01 P4 2.382(2) . ?
Ru01 P3 2.352(2) . ?
Ru01 P5 2.373(2) . ?
Ru01 C2 2.072(8) . ?
Ru01 C1 2.076(9) . ?
Ru02 P9 2.382(2) . ?
Ru02 P10 2.367(2) . ?
Ru02 P8 2.351(2) . ?
Ru02 P7 2.345(2) . ?
Ru02 C64 2.050(11) . ?
Ru02 C65 2.071(10) . ?
P2 C32 1.842(9) . ?
P2 C26 1.837(9) . ?
P2 C25 1.842(8) . ?
P9 C114 1.865(8) . ?
P9 C121 1.823(10) . ?
P9 C115 1.813(10) . ?
P4 C44 1.839(9) . ?
P4 C50 1.879(9) . ?
P4 C38 1.842(10) . ?
P3 C12 1.833(10) . ?
P3 C18 1.819(9) . ?
P3 C24 1.877(9) . ?
P10 C101 1.837(9) . ?
P10 C107 1.844(9) . ?
P10 C113 1.878(10) . ?
P5 C58 1.841(10) . ?
P5 C51 1.878(9) . ?
P5 C52 1.818(9) . ?
P8 C88 1.860(9) . ?
P8 C95 1.832(10) . ?
P8 C89 1.820(10) . ?
P7 C87 1.832(9) . ?
P7 C81 1.826(10) . ?
P7 C75 1.837(10) . ?
P1 C1 1.549(10) . ?
P6 C64 1.568(11) . ?
O1 C10 1.331(14) . ?
O1 C11 1.459(11) . ?
O4 C73 1.188(12) . ?
O3 C73 1.336(13) . ?
O3 C74 1.449(13) . ?
O2 C10 1.207(13) . ?
C2 C3 1.213(12) . ?
C101 C106 1.414(13) . ?
C101 C102 1.381(13) . ?
C114 H11d 0.9900 . ?
C114 H11e 0.9900 . ?
C114 C113 1.509(13) . ?
C32 C33 1.396(13) . ?
C32 C37 1.403(13) . ?
C12 C17 1.390(14) . ?
C12 C13 1.383(14) . ?
C106 H106 0.9500 . ?
C106 C105 1.372(14) . ?
C65 C66 1.222(13) . ?
C121 C122 1.420(13) . ?
C121 C126 1.412(14) . ?
C122 H122 0.9500 . ?
C122 C123 1.369(14) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(13) . ?
C27 C28 1.410(13) . ?
C26 C31 1.387(12) . ?
C126 H126 0.9500 . ?
C126 C125 1.379(15) . ?
C44 C49 1.410(12) . ?
C44 C45 1.379(12) . ?
C49 H49 0.9500 . ?
C49 C48 1.377(13) . ?
C115 C116 1.395(13) . ?
C115 C120 1.404(13) . ?
C67 C66 1.421(12) . ?
C67 C72 1.413(13) . ?
C67 C68 1.402(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.369(13) . ?
C50 H50a 0.9900 . ?
C50 H50b 0.9900 . ?
C50 C51 1.499(13) . ?
C58 C59 1.410(13) . ?
C58 C63 1.369(14) . ?
C87 H87a 0.9900 . ?
C87 H87b 0.9900 . ?
C87 C88 1.536(13) . ?
C18 C19 1.405(13) . ?
C18 C23 1.405(14) . ?
C57 H57 0.9500 . ?
C57 C52 1.409(14) . ?
C57 C56 1.364(15) . ?
C38 C43 1.379(14) . ?
C38 C39 1.367(13) . ?
C25 H25a 0.9900 . ?
C25 H25b 0.9900 . ?
C25 C24 1.529(13) . ?
C88 H88a 0.9900 . ?
C88 H88b 0.9900 . ?
C81 C86 1.397(12) . ?
C81 C82 1.396(13) . ?
C3 C4 1.415(12) . ?
C72 H72 0.9500 . ?
C72 C71 1.393(14) . ?
C51 H51a 0.9900 . ?
C51 H51b 0.9900 . ?
C86 H86 0.9500 . ?
C86 C85 1.377(14) . ?
C17 H17 0.9500 . ?
C17 C16 1.365(15) . ?
C45 H45 0.9500 . ?
C45 C46 1.402(14) . ?
C102 H102 0.9500 . ?
C102 C103 1.372(14) . ?
C95 C96 1.402(14) . ?
C95 C100 1.409(14) . ?
C24 H24a 0.9900 . ?
C24 H24b 0.9900 . ?
C4 C5 1.398(14) . ?
C4 C9 1.410(14) . ?
C69 H69 0.9500 . ?
C69 C68 1.394(14) . ?
C69 C70 1.371(14) . ?
C33 H33 0.9500 . ?
C33 C34 1.359(14) . ?
C89 C90 1.402(13) . ?
C89 C94 1.421(13) . ?
C68 H68 0.9500 . ?
C75 C80 1.405(14) . ?
C75 C76 1.370(14) . ?
C123 H123 0.9500 . ?
C123 C124 1.391(17) . ?
C48 H48 0.9500 . ?
C48 C47 1.367(14) . ?
C116 H116 0.9500 . ?
C116 C117 1.376(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(13) . ?
C96 H96 0.9500 . ?
C96 C97 1.361(14) . ?
C52 C53 1.406(13) . ?
C107 C108 1.411(13) . ?
C107 C112 1.373(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.371(14) . ?
C104 H104 0.9500 . ?
C104 C105 1.397(16) . ?
C104 C103 1.383(16) . ?
C59 H59 0.9500 . ?
C59 C60 1.386(15) . ?
C63 H63 0.9500 . ?
C63 C62 1.407(15) . ?
C117 H117 0.9500 . ?
C117 C118 1.362(15) . ?
C113 H11f 0.9900 . ?
C113 H11g 0.9900 . ?
C21 H21 0.9500 . ?
C21 C20 1.390(17) . ?
C21 C22 1.362(17) . ?
C85 H85 0.9500 . ?
C85 C84 1.377(14) . ?
C31 H31 0.9500 . ?
C31 C30 1.380(12) . ?
C53 H53 0.9500 . ?
C53 C54 1.396(15) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(17) . ?
C80 H80 0.9500 . ?
C80 C79 1.372(15) . ?
C30 H30 0.9500 . ?
C30 C29 1.395(13) . ?
C7 C8 1.392(15) . ?
C7 C6 1.393(15) . ?
C7 C10 1.498(13) . ?
C105 H105 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.361(13) . ?
C56 H56 0.9500 . ?
C56 C55 1.379(17) . ?
C103 H103 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.374(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.353(15) . ?
C41 C40 1.348(16) . ?
C43 H43 0.9500 . ?
C43 C42 1.386(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.403(15) . ?
C47 H47 0.9500 . ?
C47 C46 1.356(14) . ?
C97 H97 0.9500 . ?
C97 C98 1.378(17) . ?
C20 H20 0.9500 . ?
C90 H90 0.9500 . ?
C90 C91 1.384(14) . ?
C120 H120 0.9500 . ?
C120 C119 1.392(15) . ?
C108 H108 0.9500 . ?
C108 C109 1.378(14) . ?
C111 H111 0.9500 . ?
C111 C112 1.399(13) . ?
C111 C110 1.360(15) . ?
C35 H35 0.9500 . ?
C35 C34 1.366(15) . ?
C35 C36 1.377(16) . ?
C9 H9 0.9500 . ?
C9 C8 1.392(13) . ?
C8 H8 0.9500 . ?
C119 H119 0.9500 . ?
C119 C118 1.366(16) . ?
C46 H46 0.9500 . ?
C118 H118 0.9500 . ?
C29 H29 0.9500 . ?
C112 H112 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.378(15) . ?
C71 H71 0.9500 . ?
C71 C70 1.368(14) . ?
C62 H62 0.9500 . ?
C62 C61 1.372(17) . ?
C6 H6 0.9500 . ?
C94 H94 0.9500 . ?
C94 C93 1.377(15) . ?
C73 C70 1.502(14) . ?
C22 H22 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.375(15) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(17) . ?
C34 H34 0.9500 . ?
C100 H100 0.9500 . ?
C100 C99 1.397(16) . ?
C16 H16 0.9500 . ?
C16 C15 1.361(16) . ?
C98 H98 0.9500 . ?
C98 C99 1.355(18) . ?
C42 H42 0.9500 . ?
C84 H84 0.9500 . ?
C84 C83 1.404(13) . ?
C125 H125 0.9500 . ?
C125 C124 1.372(18) . ?
C55 H55 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.380(17) . ?
C83 H83 0.9500 . ?
C110 H110 0.9500 . ?
C110 C109 1.381(17) . ?
C109 H109 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.355(15) . ?
C92 H92 0.9500 . ?
C92 C93 1.376(16) . ?
C93 H93 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.384(16) . ?
C124 H124 0.9500 . ?
C99 H99 0.9500 . ?
C78 H78 0.9500 . ?
C78 C79 1.399(17) . ?
C61 H61 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.411(16) . ?
C36 H36 0.9500 . ?
C15 H15 0.9500 . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C79 H79 0.9500 . ?
C40 H40 0.9500 . ?
C74 H74a 0.9800 . ?
C74 H74b 0.9800 . ?
C74 H74c 0.9800 . ?
C138 H138 0.9500 . ?
C138 C133 1.3900 . ?
C138 C137 1.3900 . ?
C134 H134 0.9500 . ?
C134 C133 1.3900 . ?
C134 C135 1.3900 . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C136 C135 1.3900 . ?
C132 H132 0.9500 . ?
C132 C131 1.3900 . ?
C132 C127 1.3900 . ?
C133 H133 0.9500 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C129 C128 1.3900 . ?
C137 H137 0.9500 . ?
C135 H135 0.9500 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C128 H128 0.9500 . ?
C128 C127 1.3900 . ?
C127 H127 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P4 Ru01 P2 97.14(8) . . ?
P3 Ru01 P2 83.09(8) . . ?
P3 Ru01 P4 175.96(7) . . ?
P5 Ru01 P2 173.33(8) . . ?
P5 Ru01 P4 81.71(8) . . ?
P5 Ru01 P3 97.59(8) . . ?
C2 Ru01 P2 91.2(2) . . ?
C2 Ru01 P4 86.5(2) . . ?
C2 Ru01 P3 89.5(2) . . ?
C2 Ru01 P5 82.2(2) . . ?
C1 Ru01 P2 86.7(2) . . ?
C1 Ru01 P4 101.0(3) . . ?
C1 Ru01 P3 83.0(3) . . ?
C1 Ru01 P5 100.0(2) . . ?
C1 Ru01 C2 172.4(4) . . ?
P10 Ru02 P9 81.83(8) . . ?
P8 Ru02 P9 177.07(8) . . ?
P8 Ru02 P10 97.68(8) . . ?
P7 Ru02 P9 97.11(8) . . ?
P7 Ru02 P10 171.19(8) . . ?
P7 Ru02 P8 82.93(8) . . ?
C64 Ru02 P9 99.5(3) . . ?
C64 Ru02 P10 102.3(2) . . ?
C64 Ru02 P8 83.4(3) . . ?
C64 Ru02 P7 86.5(2) . . ?
C65 Ru02 P9 87.0(2) . . ?
C65 Ru02 P10 80.8(2) . . ?
C65 Ru02 P8 90.0(2) . . ?
C65 Ru02 P7 90.4(2) . . ?
C65 Ru02 C64 173.1(3) . . ?
C32 P2 Ru01 122.8(3) . . ?
C26 P2 Ru01 118.7(3) . . ?
C26 P2 C32 101.9(4) . . ?
C25 P2 Ru01 105.2(3) . . ?
C25 P2 C32 100.9(4) . . ?
C25 P2 C26 104.7(4) . . ?
C114 P9 Ru02 107.5(3) . . ?
C121 P9 Ru02 118.7(3) . . ?
C121 P9 C114 102.9(4) . . ?
C115 P9 Ru02 124.4(3) . . ?
C115 P9 C114 98.7(4) . . ?
C115 P9 C121 101.0(4) . . ?
C44 P4 Ru01 117.6(3) . . ?
C50 P4 Ru01 107.5(3) . . ?
C50 P4 C44 103.2(4) . . ?
C38 P4 Ru01 125.0(3) . . ?
C38 P4 C44 100.7(4) . . ?
C38 P4 C50 99.5(4) . . ?
C12 P3 Ru01 120.3(3) . . ?
C18 P3 Ru01 118.2(3) . . ?
C18 P3 C12 102.8(4) . . ?
C24 P3 Ru01 109.4(3) . . ?
C24 P3 C12 102.3(4) . . ?
C24 P3 C18 101.1(4) . . ?
C101 P10 Ru02 121.1(3) . . ?
C107 P10 Ru02 123.7(3) . . ?
C107 P10 C101 100.9(4) . . ?
C113 P10 Ru02 103.3(3) . . ?
C113 P10 C101 104.4(4) . . ?
C113 P10 C107 100.1(4) . . ?
C58 P5 Ru01 123.4(3) . . ?
C51 P5 Ru01 103.4(4) . . ?
C51 P5 C58 100.2(5) . . ?
C52 P5 Ru01 121.5(3) . . ?
C52 P5 C58 100.5(4) . . ?
C52 P5 C51 104.5(4) . . ?
C88 P8 Ru02 109.1(3) . . ?
C95 P8 Ru02 118.6(3) . . ?
C95 P8 C88 100.6(4) . . ?
C89 P8 Ru02 121.1(3) . . ?
C89 P8 C88 102.1(4) . . ?
C89 P8 C95 102.4(5) . . ?
C87 P7 Ru02 106.4(3) . . ?
C81 P7 Ru02 118.0(3) . . ?
C81 P7 C87 105.1(4) . . ?
C75 P7 Ru02 122.3(3) . . ?
C75 P7 C87 101.1(4) . . ?
C75 P7 C81 101.5(4) . . ?
C11 O1 C10 114.8(9) . . ?
C74 O3 C73 115.2(9) . . ?
C3 C2 Ru01 174.8(8) . . ?
C106 C101 P10 118.6(7) . . ?
C102 C101 P10 122.1(7) . . ?
C102 C101 C106 119.3(8) . . ?
H11d C114 P9 109.2(3) . . ?
H11e C114 P9 109.2(3) . . ?
H11e C114 H11d 107.9 . . ?
C113 C114 P9 112.2(6) . . ?
C113 C114 H11d 109.2(5) . . ?
C113 C114 H11e 109.2(6) . . ?
C33 C32 P2 123.7(7) . . ?
C37 C32 P2 119.3(7) . . ?
C37 C32 C33 117.0(9) . . ?
C17 C12 P3 122.6(7) . . ?
C13 C12 P3 119.5(8) . . ?
C13 C12 C17 117.8(9) . . ?
H106 C106 C101 120.4(5) . . ?
C105 C106 C101 119.3(9) . . ?
C105 C106 H106 120.4(7) . . ?
P6 C64 Ru02 171.9(6) . . ?
C66 C65 Ru02 175.8(8) . . ?
C122 C121 P9 121.4(7) . . ?
C126 C121 P9 120.8(7) . . ?
C126 C121 C122 117.8(9) . . ?
H122 C122 C121 119.4(6) . . ?
C123 C122 C121 121.2(10) . . ?
C123 C122 H122 119.4(6) . . ?
C26 C27 H27 119.8(5) . . ?
C28 C27 H27 119.8(6) . . ?
C28 C27 C26 120.4(8) . . ?
C27 C26 P2 121.8(6) . . ?
C31 C26 P2 120.0(7) . . ?
C31 C26 C27 118.2(8) . . ?
H126 C126 C121 120.0(6) . . ?
C125 C126 C121 120.0(10) . . ?
C125 C126 H126 120.0(7) . . ?
C49 C44 P4 119.8(7) . . ?
C45 C44 P4 121.0(6) . . ?
C45 C44 C49 119.2(8) . . ?
H49 C49 C44 120.1(5) . . ?
C48 C49 C44 119.7(8) . . ?
C48 C49 H49 120.1(5) . . ?
P1 C1 Ru01 172.8(6) . . ?
C116 C115 P9 119.6(7) . . ?
C120 C115 P9 123.8(7) . . ?
C120 C115 C116 116.4(9) . . ?
C72 C67 C66 121.0(9) . . ?
C68 C67 C66 121.8(9) . . ?
C68 C67 C72 117.1(9) . . ?
H28 C28 C27 120.2(6) . . ?
C29 C28 C27 119.7(9) . . ?
C29 C28 H28 120.2(6) . . ?
H50a C50 P4 109.2(3) . . ?
H50b C50 P4 109.2(3) . . ?
H50b C50 H50a 107.9 . . ?
C51 C50 P4 112.2(6) . . ?
C51 C50 H50a 109.2(6) . . ?
C51 C50 H50b 109.2(5) . . ?
C59 C58 P5 119.8(7) . . ?
C63 C58 P5 122.1(7) . . ?
C63 C58 C59 117.8(9) . . ?
H87a C87 P7 109.3(3) . . ?
H87b C87 P7 109.3(3) . . ?
H87b C87 H87a 108.0 . . ?
C88 C87 P7 111.4(6) . . ?
C88 C87 H87a 109.3(5) . . ?
C88 C87 H87b 109.3(4) . . ?
C67 C66 C65 176.6(9) . . ?
C19 C18 P3 123.5(8) . . ?
C23 C18 P3 119.8(7) . . ?
C23 C18 C19 116.6(8) . . ?
C52 C57 H57 119.4(6) . . ?
C56 C57 H57 119.4(7) . . ?
C56 C57 C52 121.3(10) . . ?
C43 C38 P4 120.9(7) . . ?
C39 C38 P4 119.9(7) . . ?
C39 C38 C43 118.6(9) . . ?
H25a C25 P2 109.2(3) . . ?
H25b C25 P2 109.2(3) . . ?
H25b C25 H25a 107.9 . . ?
C24 C25 P2 112.2(6) . . ?
C24 C25 H25a 109.2(5) . . ?
C24 C25 H25b 109.2(5) . . ?
C87 C88 P8 113.9(5) . . ?
H88a C88 P8 108.8(3) . . ?
H88a C88 C87 108.8(5) . . ?
H88b C88 P8 108.8(3) . . ?
H88b C88 C87 108.8(5) . . ?
H88b C88 H88a 107.7 . . ?
C86 C81 P7 122.9(7) . . ?
C82 C81 P7 120.8(6) . . ?
C82 C81 C86 116.3(8) . . ?
C4 C3 C2 177.9(10) . . ?
H72 C72 C67 119.5(5) . . ?
C71 C72 C67 121.0(9) . . ?
C71 C72 H72 119.5(6) . . ?
C50 C51 P5 105.4(5) . . ?
H51a C51 P5 110.7(4) . . ?
H51a C51 C50 110.7(6) . . ?
H51b C51 P5 110.7(4) . . ?
H51b C51 C50 110.7(5) . . ?
H51b C51 H51a 108.8 . . ?
H86 C86 C81 119.1(6) . . ?
C85 C86 C81 121.7(9) . . ?
C85 C86 H86 119.1(6) . . ?
H17 C17 C12 119.0(6) . . ?
C16 C17 C12 121.9(10) . . ?
C16 C17 H17 119.0(6) . . ?
H45 C45 C44 120.2(5) . . ?
C46 C45 C44 119.6(9) . . ?
C46 C45 H45 120.2(6) . . ?
H102 C102 C101 119.6(5) . . ?
C103 C102 C101 120.7(10) . . ?
C103 C102 H102 119.6(7) . . ?
C96 C95 P8 119.2(7) . . ?
C100 C95 P8 122.4(8) . . ?
C100 C95 C96 118.1(9) . . ?
C25 C24 P3 112.5(6) . . ?
H24a C24 P3 109.1(3) . . ?
H24a C24 C25 109.1(4) . . ?
H24b C24 P3 109.1(3) . . ?
H24b C24 C25 109.1(5) . . ?
H24b C24 H24a 107.8 . . ?
C5 C4 C3 120.0(9) . . ?
C9 C4 C3 122.1(9) . . ?
C9 C4 C5 117.8(8) . . ?
C68 C69 H69 119.4(6) . . ?
C70 C69 H69 119.4(6) . . ?
C70 C69 C68 121.1(9) . . ?
H33 C33 C32 119.7(5) . . ?
C34 C33 C32 120.7(9) . . ?
C34 C33 H33 119.7(6) . . ?
C90 C89 P8 123.1(7) . . ?
C94 C89 P8 120.5(7) . . ?
C94 C89 C90 116.4(9) . . ?
C69 C68 C67 120.4(9) . . ?
H68 C68 C67 119.8(6) . . ?
H68 C68 C69 119.8(6) . . ?
C80 C75 P7 120.1(7) . . ?
C76 C75 P7 120.7(7) . . ?
C76 C75 C80 119.1(9) . . ?
H123 C123 C122 120.3(6) . . ?
C124 C123 C122 119.4(10) . . ?
C124 C123 H123 120.3(6) . . ?
H48 C48 C49 119.9(5) . . ?
C47 C48 C49 120.1(8) . . ?
C47 C48 H48 119.9(5) . . ?
H116 C116 C115 119.1(6) . . ?
C117 C116 C115 121.9(10) . . ?
C117 C116 H116 119.1(6) . . ?
H5 C5 C4 119.1(5) . . ?
C6 C5 C4 121.7(9) . . ?
C6 C5 H5 119.1(6) . . ?
H96 C96 C95 119.5(6) . . ?
C97 C96 C95 121.1(10) . . ?
C97 C96 H96 119.5(7) . . ?
C57 C52 P5 121.7(7) . . ?
C53 C52 P5 120.8(7) . . ?
C53 C52 C57 117.4(9) . . ?
C108 C107 P10 118.2(7) . . ?
C112 C107 P10 122.5(7) . . ?
C112 C107 C108 118.6(9) . . ?
H19 C19 C18 119.4(6) . . ?
C20 C19 C18 121.2(10) . . ?
C20 C19 H19 119.4(7) . . ?
C105 C104 H104 120.6(6) . . ?
C103 C104 H104 120.6(6) . . ?
C103 C104 C105 118.9(9) . . ?
H59 C59 C58 119.5(6) . . ?
C60 C59 C58 121.0(10) . . ?
C60 C59 H59 119.5(6) . . ?
H63 C63 C58 119.1(6) . . ?
C62 C63 C58 121.8(10) . . ?
C62 C63 H63 119.1(6) . . ?
H117 C117 C116 119.7(6) . . ?
C118 C117 C116 120.7(10) . . ?
C118 C117 H117 119.7(6) . . ?
C114 C113 P10 105.0(6) . . ?
H11f C113 P10 110.8(3) . . ?
H11f C113 C114 110.8(5) . . ?
H11g C113 P10 110.8(3) . . ?
H11g C113 C114 110.8(6) . . ?
H11g C113 H11f 108.8 . . ?
C20 C21 H21 119.6(6) . . ?
C22 C21 H21 119.6(7) . . ?
C22 C21 C20 120.9(10) . . ?
H85 C85 C86 119.8(6) . . ?
C84 C85 C86 120.4(9) . . ?
C84 C85 H85 119.8(6) . . ?
H31 C31 C26 119.0(5) . . ?
C30 C31 C26 122.1(9) . . ?
C30 C31 H31 119.0(5) . . ?
H53 C53 C52 119.9(6) . . ?
C54 C53 C52 120.2(10) . . ?
C54 C53 H53 119.9(7) . . ?
H54 C54 C53 119.6(7) . . ?
C55 C54 C53 120.8(11) . . ?
C55 C54 H54 119.6(7) . . ?
H80 C80 C75 120.3(6) . . ?
C79 C80 C75 119.5(10) . . ?
C79 C80 H80 120.3(7) . . ?
H30 C30 C31 120.6(5) . . ?
C29 C30 C31 118.8(8) . . ?
C29 C30 H30 120.6(5) . . ?
C6 C7 C8 120.0(8) . . ?
C10 C7 C8 119.0(9) . . ?
C10 C7 C6 120.8(10) . . ?
C104 C105 C106 121.1(10) . . ?
H105 C105 C106 119.4(7) . . ?
H105 C105 C104 119.4(6) . . ?
H82 C82 C81 118.5(5) . . ?
C83 C82 C81 123.0(8) . . ?
C83 C82 H82 118.5(5) . . ?
H56 C56 C57 119.4(7) . . ?
C55 C56 C57 121.2(11) . . ?
C55 C56 H56 119.4(7) . . ?
C104 C103 C102 120.7(10) . . ?
H103 C103 C102 119.6(7) . . ?
H103 C103 C104 119.6(6) . . ?
H23 C23 C18 118.9(5) . . ?
C22 C23 C18 122.3(10) . . ?
C22 C23 H23 118.9(7) . . ?
C42 C41 H41 120.7(6) . . ?
C40 C41 H41 120.7(6) . . ?
C40 C41 C42 118.7(10) . . ?
H43 C43 C38 119.9(6) . . ?
C42 C43 C38 120.1(9) . . ?
C42 C43 H43 119.9(6) . . ?
H13 C13 C12 119.2(6) . . ?
C14 C13 C12 121.5(10) . . ?
C14 C13 H13 119.2(7) . . ?
H47 C47 C48 119.4(5) . . ?
C46 C47 C48 121.1(9) . . ?
C46 C47 H47 119.4(6) . . ?
H97 C97 C96 119.5(7) . . ?
C98 C97 C96 121.0(11) . . ?
C98 C97 H97 119.5(7) . . ?
C21 C20 C19 119.8(10) . . ?
H20 C20 C19 120.1(7) . . ?
H20 C20 C21 120.1(6) . . ?
H90 C90 C89 119.0(6) . . ?
C91 C90 C89 121.9(9) . . ?
C91 C90 H90 119.0(6) . . ?
H120 C120 C115 119.6(6) . . ?
C119 C120 C115 120.9(10) . . ?
C119 C120 H120 119.6(7) . . ?
H108 C108 C107 120.4(6) . . ?
C109 C108 C107 119.2(10) . . ?
C109 C108 H108 120.4(7) . . ?
C112 C111 H111 120.6(6) . . ?
C110 C111 H111 120.6(7) . . ?
C110 C111 C112 118.8(10) . . ?
C34 C35 H35 121.5(6) . . ?
C36 C35 H35 121.5(6) . . ?
C36 C35 C34 117.0(10) . . ?
H9 C9 C4 119.6(5) . . ?
C8 C9 C4 120.8(9) . . ?
C8 C9 H9 119.6(6) . . ?
C9 C8 C7 120.3(9) . . ?
H8 C8 C7 119.8(5) . . ?
H8 C8 C9 119.8(6) . . ?
H119 C119 C120 119.7(7) . . ?
C118 C119 C120 120.6(10) . . ?
C118 C119 H119 119.7(6) . . ?
C47 C46 C45 120.1(9) . . ?
H46 C46 C45 120.0(6) . . ?
H46 C46 C47 120.0(6) . . ?
C119 C118 C117 119.6(10) . . ?
H118 C118 C117 120.2(6) . . ?
H118 C118 C119 120.2(6) . . ?
C30 C29 C28 120.7(8) . . ?
H29 C29 C28 119.7(6) . . ?
H29 C29 C30 119.7(5) . . ?
C111 C112 C107 121.7(9) . . ?
H112 C112 C107 119.1(5) . . ?
H112 C112 C111 119.1(6) . . ?
H91 C91 C90 120.2(6) . . ?
C92 C91 C90 119.5(10) . . ?
C92 C91 H91 120.2(6) . . ?
H71 C71 C72 119.8(6) . . ?
C70 C71 C72 120.4(9) . . ?
C70 C71 H71 119.8(6) . . ?
H62 C62 C63 120.7(6) . . ?
C61 C62 C63 118.7(10) . . ?
C61 C62 H62 120.7(7) . . ?
C7 C6 C5 119.2(10) . . ?
H6 C6 C5 120.4(6) . . ?
H6 C6 C7 120.4(6) . . ?
H94 C94 C89 119.3(6) . . ?
C93 C94 C89 121.5(9) . . ?
C93 C94 H94 119.3(6) . . ?
O3 C73 O4 123.6(10) . . ?
C70 C73 O4 124.7(10) . . ?
C70 C73 O3 111.8(9) . . ?
C23 C22 C21 119.2(11) . . ?
H22 C22 C21 120.4(7) . . ?
H22 C22 C23 120.4(7) . . ?
H76 C76 C75 119.3(6) . . ?
C77 C76 C75 121.4(10) . . ?
C77 C76 H76 119.3(7) . . ?
H60 C60 C59 120.3(6) . . ?
C61 C60 C59 119.5(11) . . ?
C61 C60 H60 120.3(7) . . ?
C35 C34 C33 122.4(9) . . ?
H34 C34 C33 118.8(6) . . ?
H34 C34 C35 118.8(6) . . ?
H100 C100 C95 120.9(6) . . ?
C99 C100 C95 118.2(10) . . ?
C99 C100 H100 120.9(7) . . ?
H16 C16 C17 119.8(6) . . ?
C15 C16 C17 120.3(10) . . ?
C15 C16 H16 119.8(6) . . ?
H98 C98 C97 120.6(7) . . ?
C99 C98 C97 118.7(10) . . ?
C99 C98 H98 120.6(7) . . ?
C43 C42 C41 120.9(10) . . ?
H42 C42 C41 119.5(6) . . ?
H42 C42 C43 119.5(6) . . ?
H84 C84 C85 120.4(6) . . ?
C83 C84 C85 119.1(9) . . ?
C83 C84 H84 120.4(6) . . ?
H125 C125 C126 119.6(7) . . ?
C124 C125 C126 120.8(11) . . ?
C124 C125 H125 119.6(7) . . ?
C56 C55 C54 119.0(10) . . ?
H55 C55 C54 120.5(7) . . ?
H55 C55 C56 120.5(7) . . ?
C71 C70 C69 119.7(9) . . ?
C73 C70 C69 118.7(9) . . ?
C73 C70 C71 121.5(9) . . ?
H77 C77 C76 119.9(7) . . ?
C78 C77 C76 120.2(11) . . ?
C78 C77 H77 119.9(7) . . ?
C84 C83 C82 119.3(9) . . ?
H83 C83 C82 120.4(5) . . ?
H83 C83 C84 120.4(6) . . ?
H110 C110 C111 119.7(7) . . ?
C109 C110 C111 120.7(9) . . ?
C109 C110 H110 119.7(6) . . ?
C110 C109 C108 121.0(10) . . ?
H109 C109 C108 119.5(7) . . ?
H109 C109 C110 119.5(6) . . ?
O2 C10 O1 124.7(9) . . ?
C7 C10 O1 111.7(9) . . ?
C7 C10 O2 123.6(10) . . ?
H37 C37 C32 119.9(6) . . ?
C36 C37 C32 120.3(10) . . ?
C36 C37 H37 119.9(7) . . ?
H92 C92 C91 119.6(6) . . ?
C93 C92 C91 120.8(10) . . ?
C93 C92 H92 119.6(6) . . ?
C92 C93 C94 119.9(10) . . ?
H93 C93 C94 120.1(6) . . ?
H93 C93 C92 120.1(6) . . ?
H39 C39 C38 120.2(6) . . ?
C40 C39 C38 119.6(10) . . ?
C40 C39 H39 120.2(6) . . ?
C125 C124 C123 120.8(10) . . ?
H124 C124 C123 119.6(6) . . ?
H124 C124 C125 119.6(7) . . ?
C98 C99 C100 122.7(11) . . ?
H99 C99 C100 118.7(7) . . ?
H99 C99 C98 118.7(7) . . ?
H78 C78 C77 120.6(7) . . ?
C79 C78 C77 118.8(10) . . ?
C79 C78 H78 120.6(6) . . ?
C60 C61 C62 121.2(11) . . ?
H61 C61 C62 119.4(7) . . ?
H61 C61 C60 119.4(7) . . ?
H14 C14 C13 121.1(7) . . ?
C15 C14 C13 117.8(10) . . ?
C15 C14 H14 121.1(6) . . ?
C37 C36 C35 122.6(10) . . ?
H36 C36 C35 118.7(6) . . ?
H36 C36 C37 118.7(7) . . ?
C14 C15 C16 120.5(10) . . ?
H15 C15 C16 119.8(6) . . ?
H15 C15 C14 119.8(6) . . ?
H11a C11 O1 109.5 . . ?
H11b C11 O1 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 O1 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C78 C79 C80 121.0(10) . . ?
H79 C79 C80 119.5(7) . . ?
H79 C79 C78 119.5(6) . . ?
C39 C40 C41 122.0(10) . . ?
H40 C40 C41 119.0(6) . . ?
H40 C40 C39 119.0(6) . . ?
H74a C74 O3 109.5 . . ?
H74b C74 O3 109.5 . . ?
H74b C74 H74a 109.5 . . ?
H74c C74 O3 109.5 . . ?
H74c C74 H74a 109.5 . . ?
H74c C74 H74b 109.5 . . ?
C133 C138 H138 120.0(5) . . ?
C137 C138 H138 120.0(5) . . ?
C137 C138 C133 120.0 . . ?
C133 C134 H134 120.0(5) . . ?
C135 C134 H134 120.0(5) . . ?
C135 C134 C133 120.0 . . ?
C137 C136 H136 120.0(5) . . ?
C135 C136 H136 120.0(5) . . ?
C135 C136 C137 120.0 . . ?
C131 C132 H132 120.0(7) . . ?
C127 C132 H132 120.0(7) . . ?
C127 C132 C131 120.0 . . ?
C134 C133 C138 120.0 . . ?
H133 C133 C138 120.0 . . ?
H133 C133 C134 120.0 . . ?
C130 C129 H129 120.0(7) . . ?
C128 C129 H129 120.0(7) . . ?
C128 C129 C130 120.0 . . ?
C136 C137 C138 120.0 . . ?
H137 C137 C138 120.0(5) . . ?
H137 C137 C136 120.0(5) . . ?
C136 C135 C134 120.0 . . ?
H135 C135 C134 120.0(5) . . ?
H135 C135 C136 120.0(5) . . ?
H130 C130 C129 120.0(7) . . ?
C131 C130 C129 120.000000000(17) . . ?
C131 C130 H130 120.0(7) . . ?
C130 C131 C132 120.0 . . ?
H131 C131 C132 120.0(7) . . ?
H131 C131 C130 120.0(7) . . ?
H128 C128 C129 120.0(7) . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0(7) . . ?
C128 C127 C132 120.0 . . ?
H127 C127 C132 120.0 . . ?
H127 C127 C128 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.515
_oxdiff_exptl_absorpt_empirical_full_min 0.437
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C113 0.0100

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: benzene'
