# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_3_sfj51
_database_code_depnum_ccdc_archive 'CCDC 2334885'
loop_
_audit_author_name
_audit_author_address
'Natalie E. Pridmore'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C70 H90 Cl2 N2 O6 P4 Ru Si2'
_chemical_formula_sum            'C70 H90 Cl2 N2 O6 P4 Ru Si2'
_chemical_formula_weight         1407.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1386(3)
_cell_length_b                   10.9694(3)
_cell_length_c                   23.2017(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.5001(15)
_cell_angle_gamma                90
_cell_volume                     3340.71(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9829
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0761 before and 0.0455 after correction. The Ratio of minimum to maximum transmission is 0.8483. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.419
_exptl_crystal_size_min          0.204
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            73176
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.114
_diffrn_reflns_theta_min         1.551
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8409
_reflns_number_total             9837
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9837
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+2.7658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0687
_refine_special_details          
;
 One of the terminal C atoms of the Ethyl-3-(triethoxysilyl)propan-1-amine 
 ligand is disordered and has been modelled in two positions with a refined
 occupancy ratio of 0.65:0.35(4).

 The residual electron density of 0.8, close to the S atom of the 
 Ethyl-3-(triethoxysilyl)propan-1-amine ligand suggests the ligand is further
 disordered but the occupancy of the minor component is too low to model 
 effectively.

 The H atom on the nitrogen was found by difference map after all other atoms had
 been refined. All other hydrogens were geometrically placed and refined using a
 riding model.
;
_olex2_refinement_description    
;
1. Restrained distances
 C10-C11 \\sim C10-C11A
 with sigma of 0.005
 O3-C11 \\sim O3-C11A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C11A)
3. Others
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34300(10) 0.79349(12) 0.52257(6) 0.0112(2) Uani 1 1 d . . . . .
H1 H 0.3875 0.7297 0.5414 0.013 Uiso 1 1 calc R . . . .
C2 C 0.23518(10) 0.74098(13) 0.52092(6) 0.0132(3) Uani 1 1 d . . . . .
H2A H 0.2044 0.7540 0.5586 0.016 Uiso 1 1 calc R . . . .
H2B H 0.1925 0.7834 0.4910 0.016 Uiso 1 1 calc R . . . .
C3 C 0.13694(11) 0.55512(14) 0.50289(6) 0.0161(3) Uani 1 1 d . . . . .
H3A H 0.0983 0.5903 0.4693 0.019 Uiso 1 1 calc R . . . .
H3B H 0.0991 0.5728 0.5379 0.019 Uiso 1 1 calc R . . . .
C4 C 0.14655(12) 0.41780(14) 0.49527(7) 0.0182(3) Uani 1 1 d . . . . .
H4A H 0.0790 0.3801 0.5001 0.022 Uiso 1 1 calc R . . . .
H4B H 0.1935 0.3856 0.5262 0.022 Uiso 1 1 calc R . . . .
C5 C 0.18580(11) 0.37910(14) 0.43655(7) 0.0190(3) Uani 1 1 d . . . . .
H5A H 0.2162 0.2968 0.4407 0.023 Uiso 1 1 calc R . . . .
H5B H 0.2409 0.4358 0.4264 0.023 Uiso 1 1 calc R . . . .
C6 C -0.03876(13) 0.53615(17) 0.32589(8) 0.0265(3) Uani 1 1 d . . . . .
H6A H -0.0216 0.4907 0.2907 0.032 Uiso 1 1 calc R . . . .
H6B H -0.0357 0.6243 0.3169 0.032 Uiso 1 1 calc R . . . .
C7 C -0.14496(14) 0.5043(2) 0.34101(8) 0.0332(4) Uani 1 1 d . . . . .
H7A H -0.1923 0.5251 0.3087 0.050 Uiso 1 1 calc GR . . . .
H7B H -0.1631 0.5501 0.3753 0.050 Uiso 1 1 calc GR . . . .
H7C H -0.1491 0.4167 0.3489 0.050 Uiso 1 1 calc GR . . . .
C8 C -0.00549(13) 0.15337(15) 0.37095(7) 0.0233(3) Uani 1 1 d . . . . .
H8A H -0.0487 0.1093 0.3980 0.028 Uiso 1 1 calc R . . . .
H8B H 0.0639 0.1183 0.3745 0.028 Uiso 1 1 calc R . . . .
C9 C -0.04786(16) 0.13661(18) 0.31047(8) 0.0324(4) Uani 1 1 d . . . . .
H9A H -0.0032 0.1769 0.2836 0.049 Uiso 1 1 calc GR . . . .
H9B H -0.1161 0.1726 0.3068 0.049 Uiso 1 1 calc GR . . . .
H9C H -0.0520 0.0494 0.3015 0.049 Uiso 1 1 calc GR . . . .
C10 C 0.23063(14) 0.39496(17) 0.29548(8) 0.0277(4) Uani 1 1 d D . . . .
H10A H 0.2517 0.4618 0.3221 0.033 Uiso 0.65(4) 1 calc R . . A 1
H10B H 0.2153 0.4306 0.2569 0.033 Uiso 0.65(4) 1 calc R . . A 1
H10C H 0.2618 0.4468 0.3264 0.033 Uiso 0.35(4) 1 calc R . . A 2
H10D H 0.2118 0.4478 0.2621 0.033 Uiso 0.35(4) 1 calc R . . A 2
C11 C 0.3158(6) 0.3044(6) 0.2920(7) 0.0385(18) Uani 0.65(4) 1 d D . . A 1
H11A H 0.3314 0.2700 0.3303 0.058 Uiso 0.65(4) 1 calc GR . . A 1
H11B H 0.3764 0.3453 0.2781 0.058 Uiso 0.65(4) 1 calc GR . . A 1
H11C H 0.2952 0.2389 0.2652 0.058 Uiso 0.65(4) 1 calc GR . . A 1
C11A C 0.3060(10) 0.3006(9) 0.2779(10) 0.0385(18) Uani 0.35(4) 1 d D . . A 2
H11D H 0.3288 0.2527 0.3117 0.058 Uiso 0.35(4) 1 calc GR . . A 2
H11E H 0.3648 0.3409 0.2616 0.058 Uiso 0.35(4) 1 calc GR . . A 2
H11F H 0.2738 0.2464 0.2489 0.058 Uiso 0.35(4) 1 calc GR . . A 2
C12 C 0.25332(10) 1.02043(12) 0.56760(6) 0.0123(2) Uani 1 1 d . . . . .
C13 C 0.22509(11) 1.06840(14) 0.62041(6) 0.0163(3) Uani 1 1 d . . . . .
H13 H 0.2672 1.0547 0.6541 0.020 Uiso 1 1 calc R . . . .
C14 C 0.13593(12) 1.13609(15) 0.62409(7) 0.0205(3) Uani 1 1 d . . . . .
H14 H 0.1182 1.1693 0.6601 0.025 Uiso 1 1 calc R . . . .
C15 C 0.07313(12) 1.15510(15) 0.57553(7) 0.0220(3) Uani 1 1 d . . . . .
H15 H 0.0115 1.1996 0.5782 0.026 Uiso 1 1 calc R . . . .
C16 C 0.10079(11) 1.10871(14) 0.52285(7) 0.0194(3) Uani 1 1 d . . . . .
H16 H 0.0579 1.1218 0.4894 0.023 Uiso 1 1 calc R . . . .
C17 C 0.19078(11) 1.04324(14) 0.51856(6) 0.0158(3) Uani 1 1 d . . . . .
H17 H 0.2098 1.0138 0.4821 0.019 Uiso 1 1 calc R . . . .
C18 C 0.40105(10) 0.89409(13) 0.63679(6) 0.0123(2) Uani 1 1 d . . . . .
C19 C 0.47317(12) 0.95898(15) 0.66996(6) 0.0184(3) Uani 1 1 d . . . . .
H19 H 0.5119 1.0210 0.6526 0.022 Uiso 1 1 calc R . . . .
C20 C 0.48911(13) 0.93373(17) 0.72844(7) 0.0244(3) Uani 1 1 d . . . . .
H20 H 0.5381 0.9791 0.7508 0.029 Uiso 1 1 calc R . . . .
C21 C 0.43406(13) 0.84307(17) 0.75417(7) 0.0238(3) Uani 1 1 d . . . . .
H21 H 0.4449 0.8264 0.7942 0.029 Uiso 1 1 calc R . . . .
C22 C 0.36304(13) 0.77645(16) 0.72149(7) 0.0230(3) Uani 1 1 d . . . . .
H22 H 0.3258 0.7132 0.7389 0.028 Uiso 1 1 calc R . . . .
C23 C 0.34616(12) 0.80212(14) 0.66310(6) 0.0181(3) Uani 1 1 d . . . . .
H23 H 0.2969 0.7567 0.6410 0.022 Uiso 1 1 calc R . . . .
C24 C 0.30582(10) 0.85078(13) 0.39867(6) 0.0120(2) Uani 1 1 d . . . . .
C25 C 0.28545(11) 0.96158(14) 0.37101(6) 0.0161(3) Uani 1 1 d . . . . .
H25 H 0.3228 1.0324 0.3824 0.019 Uiso 1 1 calc R . . . .
C26 C 0.21053(12) 0.96893(14) 0.32666(7) 0.0193(3) Uani 1 1 d . . . . .
H26 H 0.1971 1.0447 0.3080 0.023 Uiso 1 1 calc R . . . .
C27 C 0.15564(12) 0.86637(15) 0.30974(7) 0.0196(3) Uani 1 1 d . . . . .
H27 H 0.1049 0.8716 0.2794 0.024 Uiso 1 1 calc R . . . .
C28 C 0.17500(12) 0.75601(14) 0.33719(7) 0.0186(3) Uani 1 1 d . . . . .
H28 H 0.1371 0.6857 0.3257 0.022 Uiso 1 1 calc R . . . .
C29 C 0.24944(11) 0.74774(14) 0.38130(6) 0.0157(3) Uani 1 1 d . . . . .
H29 H 0.2623 0.6717 0.3998 0.019 Uiso 1 1 calc R . . . .
C30 C 0.47765(10) 0.70718(12) 0.42937(6) 0.0113(2) Uani 1 1 d . . . . .
C31 C 0.44643(11) 0.58621(13) 0.43502(6) 0.0156(3) Uani 1 1 d . . . . .
H31 H 0.3882 0.5678 0.4563 0.019 Uiso 1 1 calc R . . . .
C32 C 0.50024(12) 0.49231(14) 0.40954(7) 0.0183(3) Uani 1 1 d . . . . .
H32 H 0.4783 0.4103 0.4132 0.022 Uiso 1 1 calc R . . . .
C33 C 0.58581(12) 0.51861(14) 0.37883(7) 0.0183(3) Uani 1 1 d . . . . .
H33 H 0.6218 0.4548 0.3610 0.022 Uiso 1 1 calc R . . . .
C34 C 0.61871(12) 0.63827(14) 0.37430(7) 0.0186(3) Uani 1 1 d . . . . .
H34 H 0.6780 0.6563 0.3539 0.022 Uiso 1 1 calc R . . . .
C35 C 0.56506(11) 0.73161(13) 0.39963(6) 0.0154(3) Uani 1 1 d . . . . .
H35 H 0.5883 0.8133 0.3966 0.018 Uiso 1 1 calc R . . . .
Cl1 Cl 0.59597(2) 0.82969(3) 0.54126(2) 0.01244(6) Uani 1 1 d . . . . .
N1 N 0.23820(9) 0.61096(11) 0.50817(5) 0.0145(2) Uani 1 1 d . . . . .
H1A H 0.2742(15) 0.5737(19) 0.5359(9) 0.026(5) Uiso 1 1 d . . . . .
O1 O 0.03508(9) 0.50907(10) 0.37079(5) 0.0216(2) Uani 1 1 d . . . . .
O2 O -0.00169(9) 0.27882(11) 0.38595(5) 0.0232(2) Uani 1 1 d . . . . .
O3 O 0.14111(9) 0.33687(12) 0.31575(5) 0.0276(3) Uani 1 1 d D . . . .
P1 P 0.37375(3) 0.93804(3) 0.56184(2) 0.00970(7) Uani 1 1 d . . . . .
P2 P 0.40751(3) 0.83875(3) 0.45530(2) 0.00975(7) Uani 1 1 d . . . . .
Ru1 Ru 0.5000 1.0000 0.5000 0.00823(4) Uani 1 2 d S T P . .
Si1 Si 0.09005(3) 0.37550(4) 0.37615(2) 0.01814(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.5282(19) . ?
C1 P1 1.8642(14) . ?
C1 P2 1.8752(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N1 1.4576(18) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.523(2) . ?
C3 N1 1.4649(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.537(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 Si1 1.8424(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.495(2) . ?
C6 O1 1.424(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.498(2) . ?
C8 O2 1.4198(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C10 C11 1.501(3) . ?
C10 C11A 1.502(5) . ?
C10 O3 1.435(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12 C13 1.3985(19) . ?
C12 C17 1.397(2) . ?
C12 P1 1.8322(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(2) . ?
C18 C23 1.3961(19) . ?
C18 P1 1.8250(14) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(2) . ?
C24 C29 1.401(2) . ?
C24 P2 1.8372(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.384(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.3967(19) . ?
C30 C35 1.3914(19) . ?
C30 P2 1.8282(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(2) . ?
C35 H35 0.9500 . ?
Cl1 Ru1 2.4272(3) . ?
N1 H1A 0.88(2) . ?
O1 Si1 1.6358(12) . ?
O2 Si1 1.6288(12) . ?
O3 Si1 1.6358(12) . ?
P1 Ru1 2.3409(3) . ?
P2 Ru1 2.3604(3) . ?
Ru1 Cl1 2.4272(3) 3_676 ?
Ru1 P1 2.3409(3) 3_676 ?
Ru1 P2 2.3604(3) 3_676 ?

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
C2 C1 H1 105.8 . . ?
C2 C1 P1 120.91(9) . . ?
C2 C1 P2 122.07(10) . . ?
P1 C1 H1 105.8 . . ?
P1 C1 P2 94.90(6) . . ?
P2 C1 H1 105.8 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N1 C2 C1 109.90(11) . . ?
N1 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
N1 C3 C4 110.11(12) . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C3 C4 C5 114.13(12) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
C4 C5 Si1 115.83(11) . . ?
H5A C5 H5B 107.4 . . ?
Si1 C5 H5A 108.3 . . ?
Si1 C5 H5B 108.3 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
O1 C6 H6A 109.0 . . ?
O1 C6 H6B 109.0 . . ?
O1 C6 C7 113.13(15) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 C9 110.86(15) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 108.1 . . ?
H10C C10 H10D 108.2 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C11A C10 H10C 109.7 . . ?
C11A C10 H10D 109.7 . . ?
O3 C10 H10A 109.6 . . ?
O3 C10 H10B 109.6 . . ?
O3 C10 H10C 109.7 . . ?
O3 C10 H10D 109.7 . . ?
O3 C10 C11 110.3(3) . . ?
O3 C10 C11A 110.0(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11A H11D 109.5 . . ?
C10 C11A H11E 109.5 . . ?
C10 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C13 C12 P1 120.82(11) . . ?
C17 C12 C13 118.51(13) . . ?
C17 C12 P1 120.55(10) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.68(14) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.26(14) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.52(14) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.59(15) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.40(14) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C23 118.72(13) . . ?
C19 C18 P1 119.55(11) . . ?
C23 C18 P1 121.58(11) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.52(14) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.37(16) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.77(14) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.06(15) . . ?
C23 C22 H22 120.0 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.55(15) . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C29 118.82(13) . . ?
C25 C24 P2 120.71(11) . . ?
C29 C24 P2 120.44(11) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.32(14) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.30(14) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.78(14) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.36(14) . . ?
C29 C28 H28 119.8 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.42(14) . . ?
C28 C29 H29 119.8 . . ?
C31 C30 P2 124.38(10) . . ?
C35 C30 C31 118.80(13) . . ?
C35 C30 P2 116.74(10) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.35(13) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.07(14) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.85(13) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.02(14) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.88(14) . . ?
C34 C35 H35 119.6 . . ?
C2 N1 C3 113.17(12) . . ?
C2 N1 H1A 108.9(14) . . ?
C3 N1 H1A 108.8(13) . . ?
C6 O1 Si1 121.81(11) . . ?
C8 O2 Si1 127.97(10) . . ?
C10 O3 Si1 122.58(11) . . ?
C1 P1 Ru1 95.26(4) . . ?
C12 P1 C1 106.61(6) . . ?
C12 P1 Ru1 122.60(5) . . ?
C18 P1 C1 105.69(6) . . ?
C18 P1 C12 101.27(6) . . ?
C18 P1 Ru1 123.07(5) . . ?
C1 P2 Ru1 94.32(4) . . ?
C24 P2 C1 105.86(6) . . ?
C24 P2 Ru1 127.21(5) . . ?
C30 P2 C1 108.51(6) . . ?
C30 P2 C24 100.53(6) . . ?
C30 P2 Ru1 118.61(5) . . ?
Cl1 Ru1 Cl1 180.000(14) . 3_676 ?
P1 Ru1 Cl1 95.477(12) . 3_676 ?
P1 Ru1 Cl1 84.523(11) . . ?
P1 Ru1 Cl1 84.523(11) 3_676 3_676 ?
P1 Ru1 Cl1 95.477(11) 3_676 . ?
P1 Ru1 P1 180.0 . 3_676 ?
P1 Ru1 P2 108.255(12) 3_676 . ?
P1 Ru1 P2 71.745(12) 3_676 3_676 ?
P1 Ru1 P2 108.256(12) . 3_676 ?
P1 Ru1 P2 71.744(12) . . ?
P2 Ru1 Cl1 81.091(11) 3_676 3_676 ?
P2 Ru1 Cl1 98.908(11) 3_676 . ?
P2 Ru1 Cl1 81.091(11) . . ?
P2 Ru1 Cl1 98.909(11) . 3_676 ?
P2 Ru1 P2 180.0 3_676 . ?
O1 Si1 C5 108.86(7) . . ?
O2 Si1 C5 113.12(7) . . ?
O2 Si1 O1 105.48(6) . . ?
O2 Si1 O3 106.53(6) . . ?
O3 Si1 C5 111.43(7) . . ?
O3 Si1 O1 111.28(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N1 C3 -177.02(11) . . . . ?
C2 C1 P1 C12 -22.13(12) . . . . ?
C2 C1 P1 C18 85.06(12) . . . . ?
C2 C1 P1 Ru1 -148.43(10) . . . . ?
C2 C1 P2 C24 16.78(13) . . . . ?
C2 C1 P2 C30 -90.40(12) . . . . ?
C2 C1 P2 Ru1 147.47(10) . . . . ?
C3 C4 C5 Si1 -81.19(15) . . . . ?
C4 C3 N1 C2 -174.66(12) . . . . ?
C4 C5 Si1 O1 55.32(13) . . . . ?
C4 C5 Si1 O2 -61.59(13) . . . . ?
C4 C5 Si1 O3 178.42(11) . . . . ?
C6 O1 Si1 C5 176.57(12) . . . . ?
C6 O1 Si1 O2 -61.75(13) . . . . ?
C6 O1 Si1 O3 53.38(14) . . . . ?
C7 C6 O1 Si1 88.47(17) . . . . ?
C8 O2 Si1 C5 -88.51(14) . . . . ?
C8 O2 Si1 O1 152.61(13) . . . . ?
C8 O2 Si1 O3 34.25(15) . . . . ?
C9 C8 O2 Si1 -88.21(17) . . . . ?
C10 O3 Si1 C5 -50.48(16) . . . . ?
C10 O3 Si1 O1 71.23(15) . . . . ?
C10 O3 Si1 O2 -174.29(13) . . . . ?
C11 C10 O3 Si1 117.5(8) . . . . ?
C11A C10 O3 Si1 131.7(10) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C13 C12 C17 C16 -2.2(2) . . . . ?
C13 C12 P1 C1 131.17(12) . . . . ?
C13 C12 P1 C18 20.86(13) . . . . ?
C13 C12 P1 Ru1 -121.12(11) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C14 C15 C16 C17 0.1(2) . . . . ?
C15 C16 C17 C12 1.7(2) . . . . ?
C17 C12 C13 C14 0.8(2) . . . . ?
C17 C12 P1 C1 -52.86(13) . . . . ?
C17 C12 P1 C18 -163.17(12) . . . . ?
C17 C12 P1 Ru1 54.85(13) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C19 C18 C23 C22 0.3(2) . . . . ?
C19 C18 P1 C1 146.76(12) . . . . ?
C19 C18 P1 C12 -102.22(12) . . . . ?
C19 C18 P1 Ru1 39.52(14) . . . . ?
C19 C20 C21 C22 0.4(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C23 C18 C19 C20 -0.9(2) . . . . ?
C23 C18 P1 C1 -37.85(13) . . . . ?
C23 C18 P1 C12 73.17(13) . . . . ?
C23 C18 P1 Ru1 -145.10(10) . . . . ?
C24 C25 C26 C27 0.1(2) . . . . ?
C25 C24 C29 C28 0.3(2) . . . . ?
C25 C24 P2 C1 118.10(12) . . . . ?
C25 C24 P2 C30 -129.04(12) . . . . ?
C25 C24 P2 Ru1 9.79(14) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C26 C27 C28 C29 -0.3(2) . . . . ?
C27 C28 C29 C24 0.1(2) . . . . ?
C29 C24 C25 C26 -0.3(2) . . . . ?
C29 C24 P2 C1 -63.89(12) . . . . ?
C29 C24 P2 C30 48.98(12) . . . . ?
C29 C24 P2 Ru1 -172.19(9) . . . . ?
C30 C31 C32 C33 0.6(2) . . . . ?
C31 C30 C35 C34 2.1(2) . . . . ?
C31 C30 P2 C1 33.28(14) . . . . ?
C31 C30 P2 C24 -77.54(13) . . . . ?
C31 C30 P2 Ru1 139.13(11) . . . . ?
C31 C32 C33 C34 1.0(2) . . . . ?
C32 C33 C34 C35 -1.1(2) . . . . ?
C33 C34 C35 C30 -0.5(2) . . . . ?
C35 C30 C31 C32 -2.2(2) . . . . ?
C35 C30 P2 C1 -150.03(11) . . . . ?
C35 C30 P2 C24 99.15(12) . . . . ?
C35 C30 P2 Ru1 -44.18(12) . . . . ?
N1 C3 C4 C5 -70.26(16) . . . . ?
P1 C1 C2 N1 -158.27(10) . . . . ?
P1 C1 P2 C24 -114.69(6) . . . . ?
P1 C1 P2 C30 138.13(6) . . . . ?
P1 C1 P2 Ru1 16.00(5) . . . . ?
P1 C12 C13 C14 176.84(12) . . . . ?
P1 C12 C17 C16 -178.23(11) . . . . ?
P1 C18 C19 C20 174.60(13) . . . . ?
P1 C18 C23 C22 -175.09(12) . . . . ?
P2 C1 C2 N1 82.21(14) . . . . ?
P2 C1 P1 C12 110.14(6) . . . . ?
P2 C1 P1 C18 -142.67(6) . . . . ?
P2 C1 P1 Ru1 -16.16(5) . . . . ?
P2 C24 C25 C26 177.72(11) . . . . ?
P2 C24 C29 C28 -177.80(11) . . . . ?
P2 C30 C31 C32 174.47(11) . . . . ?
P2 C30 C35 C34 -174.76(12) . . . . ?

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

data_4_SFJ50
_database_code_depnum_ccdc_archive 'CCDC 2334886'
loop_
_audit_author_name
_audit_author_address
'Hazel Sparkes'
;University of Bristol
United Kingdom
;
_audit_update_record             
;
2024-02-23 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C66 H62 Cl2 N2 P4 Ru, 0.84(C6 H5 F), 0.6(C5 H12)'
_chemical_formula_sum            'C74.03 H73.39 Cl2 F0.84 N2 P4 Ru'
_chemical_formula_weight         1302.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.3517(3)
_cell_length_b                   11.7890(3)
_cell_length_c                   14.7461(4)
_cell_angle_alpha                86.830(2)
_cell_angle_beta                 82.892(2)
_cell_angle_gamma                66.874(2)
_cell_volume                     1642.19(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.86
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0789 before and 0.0597 after correction. The Ratio of minimum to maximum transmission is 0.7944. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             677
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.168
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         1.878
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5125
_reflns_number_total             6706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 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         0.794
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6706
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      0.982
_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)+(0.0602P)²+0.9517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          
;
The solvent in the lattice was found to be disordered and a mixture of
fluorobenzene and pentane which had been used for recrystallisation.
The occupancies were freely refined and then fixed at the refined values.
Restraints and constraints were applied to maintain sensible thermal
and geometric parameters.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C35B-C34B = C35A-C34A = C36A-C35A = C36B-C35B = C37A-C36A = C37B-C36B = C38B-
 C37B = C38A-C37A
 1.48 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C34A \\sim
C38A \\sim C36A \\sim C37A \\sim C35A \\sim C37B \\sim C38B \\sim C36B \\sim
C35B \\sim C34B: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(C35B) = Uanis(C35A)
Uanis(C34B) = Uanis(C34A)
4. Others
 1*[Sof(C34A)+Sof(H34A)+Sof(H34B)+Sof(H34C)+Sof(C38A)+Sof(H38A)+Sof(H38B)+
 Sof(H38C)+Sof(C36A)+Sof(H36A)+Sof(H36B)+Sof(C37A)+Sof(H37A)+Sof(H37B)+
 Sof(C35A)+Sof(H35A)+Sof(H35B)]+1*[Sof(C37B)+Sof(H37C)+Sof(H37D)+Sof(C38B)+
 Sof(H38D)+Sof(H38E)+Sof(H38F)+Sof(C36B)+Sof(H36C)+Sof(H36D)+Sof(C35B)+
 Sof(H35C)+Sof(H35D)+Sof(C34B)+Sof(H34D)+Sof(H34E)+Sof(H34F)]=0.3 with esd of 0
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37A)=Sof(H37B)=
 Sof(C35A)=Sof(H35A)=Sof(H35B)=FVAR(1)
 Sof(C37B)=Sof(H37C)=Sof(H37D)=Sof(C38B)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C36B)=Sof(H36C)=Sof(H36D)=Sof(C35B)=Sof(H35C)=Sof(H35D)=Sof(C34B)=
 Sof(H34D)=Sof(H34E)=Sof(H34F)=FVAR(2)
 Fixed Sof: F1(0.41936) C34(0.41936) C35(0.41936) H35(0.41936) C36(0.41936)
 H36(0.41936) C37(0.41936) H37(0.41936) C38(0.41936) H38(0.41936) C39(0.41936)
 H39(0.41936)
5.a Ternary CH refined with riding coordinates:
 C13(H13)
5.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C36A(H36A,H36B), C37A(H37A,H37B), C35A(H35A,
 H35B), C37B(H37C,H37D), C36B(H36C,H36D), C35B(H35C,H35D)
5.c Me refined with riding coordinates:
 C38A(H38A,H38B,H38C), C38B(H38D,H38E,H38F), C34B(H34D,H34E,H34F)
5.d Aromatic/amide H refined with riding coordinates:
 C27(H27), C12(H12), C29(H29), C23(H23), C8(H8), C11(H11), C31(H31), C5(H5),
 C30(H30), C2(H2), C33(H33), C3(H3), C24(H24), C4(H4), C6(H6), C32(H32),
 C26(H26), C25(H25), C17(H17), C10(H10), C9(H9), C20(H20), C18(H18), C19(H19),
 C21(H21), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39)
5.e Fitted hexagon refined as free rotating group:
 C34(C35,C36,C37,C38,C39)
5.f Idealised Me refined as rotating group:
 C34A(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.500000 0.500000 1.000000 0.01351(11) Uani 1 2 d S T P . .
Cl1 Cl 0.31863(8) 0.49109(7) 0.91428(5) 0.01810(18) Uani 1 1 d . . . . .
P1 P 0.64457(9) 0.41580(7) 0.86266(5) 0.01527(19) Uani 1 1 d . . . . .
P2 P 0.50593(9) 0.66114(7) 0.90238(5) 0.01518(19) Uani 1 1 d . . . . .
N1 N 0.6309(3) 0.5181(3) 0.63597(18) 0.0207(6) Uani 1 1 d . . . . .
C28 C 0.6314(4) 0.7284(3) 0.9205(2) 0.0187(7) Uani 1 1 d . . . . .
C27 C 0.2188(4) 0.8184(3) 0.9052(2) 0.0235(8) Uani 1 1 d . . . . .
H27 H 0.199904 0.759692 0.945572 0.028 Uiso 1 1 calc R . . . .
C12 C 0.5272(4) 0.3078(3) 0.7447(2) 0.0204(7) Uani 1 1 d . . . . .
H12 H 0.467404 0.389107 0.728713 0.024 Uiso 1 1 calc R . . . .
C29 C 0.7685(4) 0.6953(3) 0.8770(2) 0.0222(7) Uani 1 1 d . . . . .
H29 H 0.801571 0.636794 0.828949 0.027 Uiso 1 1 calc R . . . .
C1 C 0.8343(4) 0.3769(3) 0.8359(2) 0.0195(7) Uani 1 1 d . . . . .
C23 C 0.3822(4) 0.8879(3) 0.8132(2) 0.0215(7) Uani 1 1 d . . . . .
H23 H 0.476296 0.876518 0.790134 0.026 Uiso 1 1 calc R . . . .
C7 C 0.6252(4) 0.2896(3) 0.8065(2) 0.0184(7) Uani 1 1 d . . . . .
C22 C 0.3582(4) 0.7985(3) 0.8717(2) 0.0178(7) Uani 1 1 d . . . . .
C8 C 0.7106(4) 0.1693(3) 0.8304(2) 0.0266(8) Uani 1 1 d . . . . .
H8 H 0.777568 0.155784 0.872641 0.032 Uiso 1 1 calc R . . . .
C11 C 0.5171(4) 0.2068(3) 0.7064(2) 0.0277(8) Uani 1 1 d . . . . .
H11 H 0.451043 0.219473 0.663633 0.033 Uiso 1 1 calc R . . . .
C31 C 0.8098(4) 0.8329(3) 0.9740(3) 0.0289(9) Uani 1 1 d . . . . .
H31 H 0.870674 0.868024 0.992469 0.035 Uiso 1 1 calc R . . . .
C5 C 1.0397(4) 0.3224(3) 0.7230(2) 0.0275(8) Uani 1 1 d . . . . .
H5 H 1.083244 0.297123 0.662901 0.033 Uiso 1 1 calc R . . . .
C30 C 0.8573(4) 0.7477(3) 0.9038(2) 0.0278(8) Uani 1 1 d . . . . .
H30 H 0.950520 0.724925 0.873867 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5641(4) 0.5631(3) 0.7985(2) 0.0167(7) Uani 1 1 d . . . . .
H13 H 0.474636 0.560724 0.781495 0.020 Uiso 1 1 calc R . . . .
C2 C 0.9144(4) 0.3943(3) 0.8984(2) 0.0220(8) Uani 1 1 d . . . . .
H2 H 0.872899 0.417804 0.959168 0.026 Uiso 1 1 calc R . . . .
C33 C 0.5862(4) 0.8148(3) 0.9908(2) 0.0238(8) Uani 1 1 d . . . . .
H33 H 0.493125 0.838087 1.021127 0.029 Uiso 1 1 calc R . . . .
C3 C 1.0542(4) 0.3779(3) 0.8735(3) 0.0261(8) Uani 1 1 d . . . . .
H3 H 1.106903 0.391583 0.916974 0.031 Uiso 1 1 calc R . . . .
C24 C 0.2699(4) 0.9932(3) 0.7884(2) 0.0261(8) Uani 1 1 d . . . . .
H24 H 0.287585 1.052712 0.748416 0.031 Uiso 1 1 calc R . . . .
C4 C 1.1173(4) 0.3419(3) 0.7864(2) 0.0251(8) Uani 1 1 d . . . . .
H4 H 1.213203 0.330435 0.769735 0.030 Uiso 1 1 calc R . . . .
C6 C 0.8988(4) 0.3394(3) 0.7464(2) 0.0225(8) Uani 1 1 d . . . . .
H6 H 0.846437 0.326020 0.702523 0.027 Uiso 1 1 calc R . . . .
C32 C 0.6736(4) 0.8667(3) 1.0169(2) 0.0279(8) Uani 1 1 d . . . . .
H32 H 0.640491 0.925856 1.064494 0.033 Uiso 1 1 calc R . . . .
C16 C 0.7169(4) 0.4465(3) 0.4775(2) 0.0242(8) Uani 1 1 d . . . . .
C26 C 0.1073(4) 0.9235(3) 0.8800(3) 0.0277(8) Uani 1 1 d . . . . .
H26 H 0.012852 0.935485 0.902530 0.033 Uiso 1 1 calc R . . . .
C25 C 0.1333(4) 1.0105(3) 0.8222(2) 0.0267(8) Uani 1 1 d . . . . .
H25 H 0.056727 1.082445 0.805821 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6821(4) 0.3450(3) 0.4962(3) 0.0302(9) Uani 1 1 d . . . . .
H17 H 0.649240 0.329997 0.556960 0.036 Uiso 1 1 calc R . . . .
C14 C 0.6335(4) 0.5951(3) 0.7091(2) 0.0204(7) Uani 1 1 d . . . . .
H14A H 0.582448 0.683128 0.693855 0.024 Uiso 1 1 calc R . . . .
H14B H 0.732518 0.581598 0.715837 0.024 Uiso 1 1 calc R . . . .
C10 C 0.6026(4) 0.0876(3) 0.7301(3) 0.0320(9) Uani 1 1 d . . . . .
H10 H 0.595559 0.019017 0.703396 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6977(5) 0.0691(3) 0.7924(3) 0.0346(10) Uani 1 1 d . . . . .
H9 H 0.754884 -0.012454 0.809672 0.042 Uiso 1 1 calc R . . . .
C20 C 0.7762(4) 0.3867(4) 0.3185(2) 0.0366(10) Uani 1 1 d . . . . .
H20 H 0.808596 0.401275 0.257634 0.044 Uiso 1 1 calc R . . . .
C15 C 0.7088(4) 0.5346(3) 0.5508(2) 0.0273(8) Uani 1 1 d . . . . .
H15A H 0.805764 0.521859 0.562182 0.033 Uiso 1 1 calc R . . . .
H15B H 0.662348 0.620309 0.528638 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6948(5) 0.2645(4) 0.4266(3) 0.0373(10) Uani 1 1 d . . . . .
H18 H 0.670044 0.195356 0.440255 0.045 Uiso 1 1 calc R . . . .
C19 C 0.7429(5) 0.2845(4) 0.3381(3) 0.0388(10) Uani 1 1 d . . . . .
H19 H 0.753137 0.228707 0.291018 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7627(4) 0.4676(4) 0.3868(2) 0.0310(9) Uani 1 1 d . . . . .
H21 H 0.784594 0.538082 0.372256 0.037 Uiso 1 1 calc R . . . .
F1 F 0.5754(10) 0.8681(8) 0.5586(6) 0.0849(14) Uani 0.4194 1 d . U . A 1
C34 C 0.7020(9) 0.8663(10) 0.5313(7) 0.0769(13) Uani 0.4194 1 d . U . A 1
C35 C 0.7170(9) 0.9358(8) 0.4545(7) 0.0760(14) Uani 0.4194 1 d G U . A 1
H35 H 0.637879 0.980385 0.422300 0.091 Uiso 0.4194 1 calc R . . A 1
C36 C 0.8478(11) 0.9402(8) 0.4248(6) 0.0748(15) Uani 0.4194 1 d G U . A 1
H36 H 0.857990 0.987746 0.372281 0.090 Uiso 0.4194 1 calc R . . A 1
C37 C 0.9635(9) 0.8751(9) 0.4718(7) 0.0748(14) Uani 0.4194 1 d G U . A 1
H37 H 1.052884 0.878048 0.451538 0.090 Uiso 0.4194 1 calc R . . A 1
C38 C 0.9485(9) 0.8055(9) 0.5486(7) 0.0750(14) Uani 0.4194 1 d G U . A 1
H38 H 1.027669 0.760988 0.580816 0.090 Uiso 0.4194 1 calc R . . A 1
C39 C 0.8178(11) 0.8011(9) 0.5784(6) 0.0751(15) Uani 0.4194 1 d G U . A 1
H39 H 0.807558 0.753625 0.630837 0.090 Uiso 0.4194 1 calc R . . A 1
C34A C 0.506(3) 1.027(3) 0.483(4) 0.0769(17) Uani 0.204(2) 1 d D U . A -1
H34A H 0.508097 1.050077 0.418638 0.115 Uiso 0.204(2) 1 calc GR . . A -1
H34B H 0.487663 1.098633 0.520749 0.115 Uiso 0.204(2) 1 calc GR . . A -1
H34C H 0.430247 0.996151 0.499655 0.115 Uiso 0.204(2) 1 calc GR . . A -1
C38A C 0.955(3) 0.975(2) 0.531(2) 0.074(2) Uani 0.204(2) 1 d D U . A -1
H38A H 1.049508 0.972825 0.509516 0.111 Uiso 0.204(2) 1 calc R . . A -1
H38B H 0.883566 1.053840 0.512814 0.111 Uiso 0.204(2) 1 calc R . . A -1
H38C H 0.945088 0.966816 0.597542 0.111 Uiso 0.204(2) 1 calc R . . A -1
C36A C 0.792(2) 0.882(3) 0.524(2) 0.0758(13) Uani 0.204(2) 1 d D U . A -1
H36A H 0.777773 0.922392 0.583785 0.091 Uiso 0.204(2) 1 calc R . . A -1
H36B H 0.808988 0.794693 0.540458 0.091 Uiso 0.204(2) 1 calc R . . A -1
C37A C 0.935(3) 0.872(3) 0.489(2) 0.0748(14) Uani 0.204(2) 1 d D U . A -1
H37A H 0.944480 0.879162 0.421774 0.090 Uiso 0.204(2) 1 calc R . . A -1
H37B H 1.006321 0.791686 0.506942 0.090 Uiso 0.204(2) 1 calc R . . A -1
C35A C 0.644(3) 0.928(3) 0.501(3) 0.0778(12) Uani 0.204(2) 1 d D U . A -1
H35A H 0.662640 0.881885 0.442966 0.093 Uiso 0.204(2) 1 calc R . . A -1
H35B H 0.607709 0.879389 0.545966 0.093 Uiso 0.204(2) 1 calc R . . A -1
H1 H 0.545(4) 0.533(3) 0.628(2) 0.021(10) Uiso 1 1 d . . . . .
C37B C 0.888(6) 0.803(5) 0.531(3) 0.0751(14) Uani 0.096(2) 1 d D U . B -2
H37C H 0.882270 0.731345 0.501854 0.090 Uiso 0.096(2) 1 calc R . . B -2
H37D H 0.982220 0.803990 0.510965 0.090 Uiso 0.096(2) 1 calc R . . B -2
C38B C 0.872(7) 0.788(6) 0.631(3) 0.073(3) Uani 0.096(2) 1 d D U . B -2
H38D H 0.946239 0.710762 0.648968 0.110 Uiso 0.096(2) 1 calc R . . B -2
H38E H 0.878933 0.857477 0.660219 0.110 Uiso 0.096(2) 1 calc R . . B -2
H38F H 0.779063 0.784889 0.651115 0.110 Uiso 0.096(2) 1 calc R . . B -2
C36B C 0.777(6) 0.918(5) 0.501(6) 0.0757(13) Uani 0.096(2) 1 d D U . B -2
H36C H 0.746563 0.981182 0.549154 0.091 Uiso 0.096(2) 1 calc R . . B -2
H36D H 0.814358 0.950665 0.444855 0.091 Uiso 0.096(2) 1 calc R . . B -2
C35B C 0.657(6) 0.888(5) 0.482(6) 0.0778(12) Uani 0.096(2) 1 d D U . B -2
H35C H 0.625647 0.846279 0.535675 0.093 Uiso 0.096(2) 1 calc R . . B -2
H35D H 0.682057 0.834305 0.428139 0.093 Uiso 0.096(2) 1 calc R . . B -2
C34B C 0.548(7) 1.011(6) 0.466(6) 0.0769(17) Uani 0.096(2) 1 d D U . B -2
H34D H 0.461850 1.002935 0.452510 0.115 Uiso 0.096(2) 1 calc R . . B -2
H34E H 0.527230 1.062404 0.520135 0.115 Uiso 0.096(2) 1 calc R . . B -2
H34F H 0.583148 1.050535 0.413537 0.115 Uiso 0.096(2) 1 calc R . . B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4271(8) 2_667 ?
Ru1 Cl1 2.4271(8) . ?
Ru1 P1 2.3731(8) 2_667 ?
Ru1 P1 2.3731(8) . ?
Ru1 P2 2.3350(8) . ?
Ru1 P2 2.3350(8) 2_667 ?
P1 C1 1.829(4) . ?
P1 C7 1.830(3) . ?
P1 C13 1.866(3) . ?
P2 C28 1.818(3) . ?
P2 C22 1.820(3) . ?
P2 C13 1.862(3) . ?
N1 C14 1.457(4) . ?
N1 C15 1.453(4) . ?
N1 H1 0.86(4) . ?
C28 C29 1.395(5) . ?
C28 C33 1.397(4) . ?
C27 H27 0.9500 . ?
C27 C22 1.398(5) . ?
C27 C26 1.392(5) . ?
C12 H12 0.9500 . ?
C12 C7 1.393(5) . ?
C12 C11 1.392(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(5) . ?
C1 C2 1.387(5) . ?
C1 C6 1.413(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.403(5) . ?
C23 C24 1.396(5) . ?
C7 C8 1.398(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.387(5) . ?
C31 C32 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(5) . ?
C5 C6 1.393(5) . ?
C30 H30 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.523(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.375(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(5) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C32 H32 0.9500 . ?
C16 C17 1.385(5) . ?
C16 C15 1.511(5) . ?
C16 C21 1.406(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(5) . ?
C25 H25 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.396(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C9 1.377(6) . ?
C9 H9 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.384(6) . ?
C20 C21 1.382(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9500 . ?
C21 H21 0.9500 . ?
F1 C34 1.315(11) . ?
F1 C35A 1.38(4) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C34 C36A 1.01(3) . ?
C34 C35A 0.89(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C35 C34A 2.02(3) . ?
C35 C36A 1.34(3) . ?
C35 C35A 0.98(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C36 C36A 1.72(3) . ?
C36 C37A 1.39(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C37 C38A 1.47(3) . ?
C37 C36A 1.82(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C38 C38A 2.03(3) . ?
C38 C36A 1.59(2) . ?
C38 C37A 1.13(4) . ?
C39 H39 0.9500 . ?
C39 C36A 1.17(3) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34A C35A 1.486(10) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38A C37A 1.486(10) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36A C37A 1.472(10) . ?
C36A C35A 1.491(10) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C37B C38B 1.476(10) . ?
C37B C36B 1.481(10) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C36B C35B 1.480(10) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C35B C34B 1.483(10) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
Cl1 Ru1 Cl1 180.0 . 2_667 ?
P1 Ru1 Cl1 98.41(3) 2_667 . ?
P1 Ru1 Cl1 81.59(3) 2_667 2_667 ?
P1 Ru1 Cl1 98.41(3) . 2_667 ?
P1 Ru1 Cl1 81.59(3) . . ?
P1 Ru1 P1 180.00(4) 2_667 . ?
P2 Ru1 Cl1 93.05(3) 2_667 . ?
P2 Ru1 Cl1 86.95(3) . . ?
P2 Ru1 Cl1 93.05(3) . 2_667 ?
P2 Ru1 Cl1 86.95(3) 2_667 2_667 ?
P2 Ru1 P1 71.06(3) 2_667 2_667 ?
P2 Ru1 P1 108.94(3) 2_667 . ?
P2 Ru1 P1 108.94(3) . 2_667 ?
P2 Ru1 P1 71.06(3) . . ?
P2 Ru1 P2 180.0 2_667 . ?
C1 P1 Ru1 127.92(11) . . ?
C1 P1 C7 100.91(15) . . ?
C1 P1 C13 103.09(15) . . ?
C7 P1 Ru1 119.91(10) . . ?
C7 P1 C13 110.13(15) . . ?
C13 P1 Ru1 92.37(10) . . ?
C28 P2 Ru1 116.98(11) . . ?
C28 P2 C22 100.31(15) . . ?
C28 P2 C13 111.77(15) . . ?
C22 P2 Ru1 128.14(11) . . ?
C22 P2 C13 104.95(15) . . ?
C13 P2 Ru1 93.70(10) . . ?
C14 N1 H1 110(2) . . ?
C15 N1 C14 112.7(3) . . ?
C15 N1 H1 110(2) . . ?
C29 C28 P2 126.7(3) . . ?
C29 C28 C33 118.4(3) . . ?
C33 C28 P2 114.7(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C22 120.5(3) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C7 119.9(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C2 C1 P1 121.7(2) . . ?
C2 C1 C6 118.7(3) . . ?
C6 C1 P1 119.3(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C12 C7 P1 123.5(3) . . ?
C12 C7 C8 119.2(3) . . ?
C8 C7 P1 117.3(3) . . ?
C27 C22 P2 121.5(3) . . ?
C27 C22 C23 118.2(3) . . ?
C23 C22 P2 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(4) . . ?
C9 C8 H8 119.9 . . ?
C12 C11 H11 119.7 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(3) . . ?
C6 C5 H5 119.6 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
P1 C13 H13 103.9 . . ?
P2 C13 P1 94.44(15) . . ?
P2 C13 H13 103.9 . . ?
C14 C13 P1 123.7(2) . . ?
C14 C13 P2 124.3(2) . . ?
C14 C13 H13 103.9 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.3(3) . . ?
C32 C33 H33 119.3 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C17 C16 C15 122.6(3) . . ?
C17 C16 C21 118.5(3) . . ?
C21 C16 C15 118.9(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
N1 C14 C13 109.8(3) . . ?
N1 C14 H14A 109.7 . . ?
N1 C14 H14B 109.7 . . ?
C13 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.7(4) . . ?
N1 C15 C16 112.5(3) . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.7 . . ?
C20 C19 H19 120.3 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
C34 F1 C35A 38.3(10) . . ?
F1 C34 C35 117.9(9) . . ?
F1 C34 C39 122.1(9) . . ?
C35 C34 C39 120.0 . . ?
C36A C34 F1 164(3) . . ?
C36A C34 C35 65.9(18) . . ?
C36A C34 C39 55.9(17) . . ?
C35A C34 F1 75(2) . . ?
C35A C34 C35 45(2) . . ?
C35A C34 C39 158(2) . . ?
C35A C34 C36A 104(2) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C34A 83.5(13) . . ?
C36 C35 H35 120.0 . . ?
C36 C35 C34A 148.7(12) . . ?
C34A C35 H35 42.1 . . ?
C36A C35 C34 43.1(12) . . ?
C36A C35 H35 159.6 . . ?
C36A C35 C36 78.0(12) . . ?
C36A C35 C34A 117(2) . . ?
C35A C35 C34 39.4(16) . . ?
C35A C35 H35 82.5 . . ?
C35A C35 C36 154.7(19) . . ?
C35A C35 C34A 44.2(17) . . ?
C35A C35 C36A 78.1(18) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C36A 49.8(8) . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C36A 70.9(8) . . ?
C36A C36 H36 166.7 . . ?
C37A C36 C35 104.7(11) . . ?
C37A C36 H36 135.2 . . ?
C37A C36 C37 15.6(11) . . ?
C37A C36 C36A 55.3(10) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 C38A 98.5(13) . . ?
C36 C37 C36A 63.0(10) . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C38A 90.2(13) . . ?
C38 C37 C36A 57.5(9) . . ?
C38A C37 H37 81.3 . . ?
C38A C37 C36A 91.1(17) . . ?
C36A C37 H37 172.1 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C38A 46.6(10) . . ?
C37 C38 C36A 75.1(11) . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C38A 116.9(10) . . ?
C39 C38 C36A 45.7(11) . . ?
C38A C38 H38 103.6 . . ?
C36A C38 H38 162.9 . . ?
C36A C38 C38A 80.6(14) . . ?
C37A C38 C37 12.4(14) . . ?
C37A C38 H38 131.7 . . ?
C37A C38 C39 108.2(14) . . ?
C37A C38 C38A 46.0(13) . . ?
C37A C38 C36A 62.8(11) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?
C36A C39 C34 45.2(12) . . ?
C36A C39 C38 76.3(12) . . ?
C36A C39 H39 160.3 . . ?
C35 C34A H34A 84.7 . . ?
C35 C34A H34B 108.8 . . ?
C35 C34A H34C 131.2 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C35A C34A C35 27.5(17) . . ?
C35A C34A H34A 109.5 . . ?
C35A C34A H34B 109.5 . . ?
C35A C34A H34C 109.5 . . ?
C37 C38A C38 43.3(7) . . ?
C37 C38A H38A 95.9 . . ?
C37 C38A H38B 110.5 . . ?
C37 C38A H38C 120.9 . . ?
C37 C38A C37A 14.7(11) . . ?
C38 C38A H38A 113.5 . . ?
C38 C38A H38B 130.8 . . ?
C38 C38A H38C 77.7 . . ?
H38A C38A H38B 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37A C38A C38 33.0(16) . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
C34 C36A C35 70.9(16) . . ?
C34 C36A C36 122(3) . . ?
C34 C36A C37 158(3) . . ?
C34 C36A C38 135(3) . . ?
C34 C36A C39 79(2) . . ?
C34 C36A H36A 97.9 . . ?
C34 C36A H36B 68.1 . . ?
C34 C36A C37A 160(4) . . ?
C34 C36A C35A 35.3(16) . . ?
C35 C36A C36 52.2(11) . . ?
C35 C36A C37 97.8(19) . . ?
C35 C36A C38 142(2) . . ?
C35 C36A H36A 123.3 . . ?
C35 C36A H36B 119.8 . . ?
C35 C36A C37A 103(3) . . ?
C35 C36A C35A 40.2(18) . . ?
C36 C36A C37 46.1(7) . . ?
C36 C36A H36A 121.3 . . ?
C36 C36A H36B 128.5 . . ?
C37 C36A H36A 104.4 . . ?
C37 C36A H36B 103.7 . . ?
C38 C36A C36 93.1(14) . . ?
C38 C36A C37 47.4(7) . . ?
C38 C36A H36A 84.8 . . ?
C38 C36A H36B 67.5 . . ?
C39 C36A C35 146(3) . . ?
C39 C36A C36 147(2) . . ?
C39 C36A C37 104.8(15) . . ?
C39 C36A C38 58.0(11) . . ?
C39 C36A H36A 75.1 . . ?
C39 C36A H36B 30.2 . . ?
C39 C36A C37A 101(2) . . ?
C39 C36A C35A 114(2) . . ?
H36A C36A H36B 104.5 . . ?
C37A C36A C36 50.8(18) . . ?
C37A C36A C37 4.8(15) . . ?
C37A C36A C38 42.9(16) . . ?
C37A C36A H36A 101.3 . . ?
C37A C36A H36B 101.3 . . ?
C37A C36A C35A 143(3) . . ?
C35A C36A C36 92(2) . . ?
C35A C36A C37 138(3) . . ?
C35A C36A C38 168(3) . . ?
C35A C36A H36A 101.3 . . ?
C35A C36A H36B 101.3 . . ?
C36 C37A C38A 98(2) . . ?
C36 C37A C36A 74(2) . . ?
C36 C37A H37A 44.6 . . ?
C36 C37A H37B 147.8 . . ?
C38 C37A C36 146(2) . . ?
C38 C37A C38A 101(3) . . ?
C38 C37A C36A 74.3(18) . . ?
C38 C37A H37A 144.6 . . ?
C38 C37A H37B 42.6 . . ?
C38A C37A H37A 110.5 . . ?
C38A C37A H37B 110.5 . . ?
C36A C37A C38A 106(2) . . ?
C36A C37A H37A 110.5 . . ?
C36A C37A H37B 110.5 . . ?
H37A C37A H37B 108.7 . . ?
F1 C35A C34A 90(2) . . ?
F1 C35A C36A 106(3) . . ?
F1 C35A H35A 101.9 . . ?
F1 C35A H35B 8.2 . . ?
C34 C35A F1 67(3) . . ?
C34 C35A C35 96(2) . . ?
C34 C35A C34A 155(4) . . ?
C34 C35A C36A 40.9(16) . . ?
C34 C35A H35A 95.8 . . ?
C34 C35A H35B 58.8 . . ?
C35 C35A F1 157(3) . . ?
C35 C35A C34A 108(3) . . ?
C35 C35A C36A 61.8(19) . . ?
C35 C35A H35A 63.2 . . ?
C35 C35A H35B 151.6 . . ?
C34A C35A C36A 154(3) . . ?
C34A C35A H35A 98.1 . . ?
C34A C35A H35B 98.1 . . ?
C36A C35A H35A 98.1 . . ?
C36A C35A H35B 98.1 . . ?
H35A C35A H35B 103.7 . . ?
H37C C37B H37D 108.0 . . ?
C38B C37B H37C 109.3 . . ?
C38B C37B H37D 109.3 . . ?
C38B C37B C36B 111(6) . . ?
C36B C37B H37C 109.3 . . ?
C36B C37B H37D 109.3 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38E 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37B C36B H36C 110.3 . . ?
C37B C36B H36D 110.3 . . ?
H36C C36B H36D 108.5 . . ?
C35B C36B C37B 107(5) . . ?
C35B C36B H36C 110.3 . . ?
C35B C36B H36D 110.3 . . ?
C36B C35B H35C 111.4 . . ?
C36B C35B H35D 111.4 . . ?
C36B C35B C34B 102(5) . . ?
H35C C35B H35D 109.2 . . ?
C34B C35B H35C 111.4 . . ?
C34B C35B H35D 111.4 . . ?
C35B C34B H34D 109.5 . . ?
C35B C34B H34E 109.5 . . ?
C35B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
