# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_gg78_cort
_database_code_depnum_ccdc_archive 'CCDC 1842088'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H45 O8 P2 Ru, C24 H20 B'

_chemical_formula_sum            'C46 H65 B O8 P2 Ru'
_chemical_formula_weight         919.80

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1044(7)
_cell_length_b                   13.9566(11)
_cell_length_c                   17.0124(13)
_cell_angle_alpha                85.731(2)
_cell_angle_beta                 77.016(2)
_cell_angle_gamma                83.628(2)
_cell_volume                     2320.3(3)
_cell_formula_units_Z            2


_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9361
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.457
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7242
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100099
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.460
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11590
_reflns_number_gt                10796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+1.1680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11590
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
CT1 H 0.1034 0.8569 0.3130 0.000 Uiso 0 1 d . U P . .
CT2 H -0.0120 0.6407 0.3070 0.000 Uiso 0 1 d . U P . .
Ru Ru 0.12949(2) 0.72443(2) 0.29060(2) 0.01244(3) Uani 1 1 d . . . . .
O1 O -0.00565(10) 0.63023(7) 0.34712(6) 0.02173(19) Uani 1 1 d . . . . .
O2 O -0.01944(9) 0.65203(7) 0.26725(6) 0.02135(19) Uani 1 1 d . . . . .
C1 C 0.12456(14) 0.87886(9) 0.24089(8) 0.0185(2) Uani 1 1 d . . . . .
C2 C -0.00565(13) 0.86714(9) 0.29244(8) 0.0192(2) Uani 1 1 d . . . . .
C3 C 0.01378(13) 0.84283(9) 0.37239(8) 0.0191(2) Uani 1 1 d . . . . .
C4 C 0.15667(13) 0.83846(9) 0.37061(8) 0.0180(2) Uani 1 1 d . . . . .
C5 C 0.22677(13) 0.85924(9) 0.28878(8) 0.0176(2) Uani 1 1 d . . . . .
C6 C 0.14759(17) 0.92006(10) 0.15555(9) 0.0277(3) Uani 1 1 d . . . . .
H6A H 0.0794 0.8996 0.1291 0.041 Uiso 1 1 calc R U . . .
H6B H 0.2392 0.8969 0.1262 0.041 Uiso 1 1 calc R U . . .
H6C H 0.1392 0.9907 0.1555 0.041 Uiso 1 1 calc R U . . .
C7 C -0.14002(15) 0.88065(11) 0.26800(11) 0.0291(3) Uani 1 1 d . . . . .
H7A H -0.1740 0.9492 0.2688 0.044 Uiso 1 1 calc R U . . .
H7B H -0.2055 0.8432 0.3058 0.044 Uiso 1 1 calc R U . . .
H7C H -0.1285 0.8584 0.2134 0.044 Uiso 1 1 calc R U . . .
C8 C -0.09769(16) 0.82655(12) 0.44492(10) 0.0307(3) Uani 1 1 d . . . . .
H8A H -0.1562 0.8869 0.4565 0.046 Uiso 1 1 calc R U . . .
H8B H -0.0578 0.8050 0.4914 0.046 Uiso 1 1 calc R U . . .
H8C H -0.1522 0.7770 0.4344 0.046 Uiso 1 1 calc R U . . .
C9 C 0.22142(17) 0.83109(11) 0.44221(9) 0.0275(3) Uani 1 1 d . . . . .
H9A H 0.3142 0.7990 0.4274 0.041 Uiso 1 1 calc R U . . .
H9B H 0.1673 0.7935 0.4865 0.041 Uiso 1 1 calc R U . . .
H9C H 0.2251 0.8960 0.4596 0.041 Uiso 1 1 calc R U . . .
C10 C 0.37410(14) 0.87715(10) 0.26213(10) 0.0256(3) Uani 1 1 d . . . . .
H10A H 0.3864 0.9412 0.2777 0.038 Uiso 1 1 calc R U . . .
H10B H 0.4025 0.8740 0.2033 0.038 Uiso 1 1 calc R U . . .
H10C H 0.4298 0.8280 0.2879 0.038 Uiso 1 1 calc R U . . .
P1 P 0.23162(3) 0.67843(2) 0.16365(2) 0.01471(6) Uani 1 1 d . . . . .
O11 O 0.12657(10) 0.71461(7) 0.10892(6) 0.02130(19) Uani 1 1 d . . . . .
O12 O 0.27792(9) 0.56898(6) 0.14287(5) 0.01688(17) Uani 1 1 d . . . . .
O13 O 0.36985(10) 0.72507(7) 0.13002(6) 0.02103(19) Uani 1 1 d . . . . .
C11 C 0.14169(16) 0.69166(11) 0.02459(8) 0.0254(3) Uani 1 1 d . . . . .
H11A H 0.2044 0.6323 0.0128 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1802 0.7451 -0.0118 0.031 Uiso 1 1 calc R U . . .
C12 C 0.0036(2) 0.67709(15) 0.01137(11) 0.0420(4) Uani 1 1 d . . . . .
H12A H -0.0340 0.6243 0.0478 0.063 Uiso 1 1 calc R U . . .
H12B H 0.0118 0.6610 -0.0447 0.063 Uiso 1 1 calc R U . . .
H12C H -0.0574 0.7365 0.0224 0.063 Uiso 1 1 calc R U . . .
C13 C 0.17922(13) 0.49771(9) 0.15266(8) 0.0184(2) Uani 1 1 d . . . . .
H13A H 0.1007 0.5239 0.1291 0.022 Uiso 1 1 calc R U . . .
H13B H 0.1450 0.4806 0.2106 0.022 Uiso 1 1 calc R U . . .
C14 C 0.25187(16) 0.41028(10) 0.10946(10) 0.0303(3) Uani 1 1 d . . . . .
H14A H 0.2829 0.4278 0.0519 0.045 Uiso 1 1 calc R U . . .
H14B H 0.1893 0.3600 0.1160 0.045 Uiso 1 1 calc R U . . .
H14C H 0.3307 0.3861 0.1324 0.045 Uiso 1 1 calc R U . . .
C15 C 0.46046(16) 0.71079(12) 0.05152(10) 0.0322(3) Uani 1 1 d . . . . .
H15A H 0.4132 0.7353 0.0079 0.039 Uiso 1 1 calc R U . . .
H15B H 0.4897 0.6412 0.0448 0.039 Uiso 1 1 calc R U . . .
C16 C 0.58157(16) 0.76515(11) 0.04786(11) 0.0341(4) Uani 1 1 d . . . . .
H16A H 0.5514 0.8339 0.0543 0.051 Uiso 1 1 calc R U . . .
H16B H 0.6452 0.7568 -0.0044 0.051 Uiso 1 1 calc R U . . .
H16C H 0.6273 0.7404 0.0913 0.051 Uiso 1 1 calc R U . . .
P2 P 0.27903(3) 0.61370(2) 0.33831(2) 0.01446(6) Uani 1 1 d . . . . .
O21 O 0.26169(9) 0.60481(7) 0.43434(5) 0.01754(18) Uani 1 1 d . . . . .
O22 O 0.43144(9) 0.63909(7) 0.31168(6) 0.02077(19) Uani 1 1 d . . . . .
O23 O 0.26860(10) 0.50808(6) 0.31451(6) 0.02138(19) Uani 1 1 d . . . . .
C21 C 0.13821(14) 0.57168(11) 0.48616(8) 0.0237(3) Uani 1 1 d . . . . .
H21A H 0.1288 0.5046 0.4745 0.028 Uiso 1 1 calc R U . . .
H21B H 0.0572 0.6132 0.4760 0.028 Uiso 1 1 calc R U . . .
C22 C 0.14800(17) 0.57620(12) 0.57268(9) 0.0316(3) Uani 1 1 d . . . . .
H22A H 0.2329 0.5397 0.5809 0.047 Uiso 1 1 calc R U . . .
H22B H 0.0699 0.5482 0.6083 0.047 Uiso 1 1 calc R U . . .
H22C H 0.1476 0.6436 0.5852 0.047 Uiso 1 1 calc R U . . .
C23 C 0.54546(13) 0.59460(10) 0.34594(9) 0.0229(3) Uani 1 1 d . . . . .
H23A H 0.5864 0.5348 0.3184 0.027 Uiso 1 1 calc R U . . .
H23B H 0.5137 0.5780 0.4043 0.027 Uiso 1 1 calc R U . . .
C24 C 0.64844(14) 0.66749(12) 0.33331(10) 0.0288(3) Uani 1 1 d . . . . .
H24A H 0.6787 0.6834 0.2754 0.043 Uiso 1 1 calc R U . . .
H24B H 0.7271 0.6404 0.3554 0.043 Uiso 1 1 calc R U . . .
H24C H 0.6067 0.7261 0.3610 0.043 Uiso 1 1 calc R U . . .
C25 C 0.34659(15) 0.42118(9) 0.34016(9) 0.0224(3) Uani 1 1 d . . . . .
H25A H 0.3633 0.4285 0.3945 0.027 Uiso 1 1 calc R U . . .
H25B H 0.4358 0.4106 0.3019 0.027 Uiso 1 1 calc R U . . .
C26 C 0.26502(19) 0.33696(11) 0.34204(12) 0.0360(4) Uani 1 1 d . . . . .
H26A H 0.1784 0.3470 0.3816 0.054 Uiso 1 1 calc R U . . .
H26B H 0.3167 0.2776 0.3573 0.054 Uiso 1 1 calc R U . . .
H26C H 0.2468 0.3314 0.2884 0.054 Uiso 1 1 calc R U . . .
B B 0.75273(14) 0.19899(10) 0.23660(8) 0.0151(2) Uani 1 1 d . . . . .
C11B C 0.90414(13) 0.16677(9) 0.25718(8) 0.0177(2) Uani 1 1 d . . . . .
C12B C 1.02596(14) 0.18799(10) 0.20293(9) 0.0229(3) Uani 1 1 d . . . . .
H12D H 1.0204 0.2198 0.1523 0.027 Uiso 1 1 calc R U . . .
C13B C 1.15476(15) 0.16422(10) 0.22043(11) 0.0303(3) Uani 1 1 d . . . . .
H13C H 1.2342 0.1803 0.1821 0.036 Uiso 1 1 calc R U . . .
C14B C 1.16683(16) 0.11719(10) 0.29368(11) 0.0328(4) Uani 1 1 d . . . . .
H14D H 1.2540 0.1012 0.3061 0.039 Uiso 1 1 calc R U . . .
C15B C 1.04995(17) 0.09402(10) 0.34819(10) 0.0295(3) Uani 1 1 d . . . . .
H15C H 1.0568 0.0613 0.3983 0.035 Uiso 1 1 calc R U . . .
C16B C 0.92129(15) 0.11834(9) 0.33013(9) 0.0225(3) Uani 1 1 d . . . . .
H16D H 0.8427 0.1014 0.3687 0.027 Uiso 1 1 calc R U . . .
C21B C 0.74293(12) 0.31339(9) 0.20299(7) 0.0158(2) Uani 1 1 d . . . . .
C22B C 0.64450(13) 0.35199(9) 0.15947(8) 0.0194(2) Uani 1 1 d . . . . .
H22D H 0.5855 0.3099 0.1467 0.023 Uiso 1 1 calc R U . . .
C23B C 0.62972(15) 0.44935(10) 0.13427(9) 0.0248(3) Uani 1 1 d . . . . .
H23C H 0.5616 0.4721 0.1050 0.030 Uiso 1 1 calc R U . . .
C24B C 0.71378(15) 0.51292(10) 0.15166(9) 0.0269(3) Uani 1 1 d . . . . .
H24D H 0.7048 0.5791 0.1340 0.032 Uiso 1 1 calc R U . . .
C25B C 0.81160(14) 0.47839(10) 0.19536(9) 0.0233(3) Uani 1 1 d . . . . .
H25C H 0.8694 0.5213 0.2083 0.028 Uiso 1 1 calc R U . . .
C26B C 0.82514(13) 0.38080(9) 0.22021(8) 0.0189(2) Uani 1 1 d . . . . .
H26D H 0.8927 0.3589 0.2500 0.023 Uiso 1 1 calc R U . . .
C31B C 0.72285(14) 0.13138(9) 0.16816(8) 0.0174(2) Uani 1 1 d . . . . .
C32B C 0.82587(15) 0.08022(9) 0.11321(8) 0.0208(3) Uani 1 1 d . . . . .
H32B H 0.9181 0.0822 0.1165 0.025 Uiso 1 1 calc R U . . .
C33B C 0.79809(18) 0.02642(10) 0.05387(9) 0.0285(3) Uani 1 1 d . . . . .
H33B H 0.8709 -0.0071 0.0177 0.034 Uiso 1 1 calc R U . . .
C34B C 0.66444(19) 0.02182(11) 0.04762(9) 0.0330(4) Uani 1 1 d . . . . .
H34B H 0.6452 -0.0142 0.0070 0.040 Uiso 1 1 calc R U . . .
C35B C 0.55927(17) 0.07036(12) 0.10138(9) 0.0306(3) Uani 1 1 d . . . . .
H35B H 0.4673 0.0672 0.0981 0.037 Uiso 1 1 calc R U . . .
C36B C 0.58853(15) 0.12376(10) 0.16022(8) 0.0230(3) Uani 1 1 d . . . . .
H36B H 0.5149 0.1564 0.1965 0.028 Uiso 1 1 calc R U . . .
C41B C 0.63764(13) 0.18845(9) 0.32133(8) 0.0173(2) Uani 1 1 d . . . . .
C42B C 0.57343(14) 0.10344(10) 0.34705(8) 0.0219(3) Uani 1 1 d . . . . .
H42B H 0.5896 0.0521 0.3113 0.026 Uiso 1 1 calc R U . . .
C43B C 0.48712(15) 0.09156(11) 0.42277(9) 0.0264(3) Uani 1 1 d . . . . .
H43B H 0.4451 0.0333 0.4375 0.032 Uiso 1 1 calc R U . . .
C44B C 0.46243(14) 0.16462(12) 0.47666(9) 0.0268(3) Uani 1 1 d . . . . .
H44B H 0.4051 0.1564 0.5287 0.032 Uiso 1 1 calc R U . . .
C45B C 0.52265(14) 0.25010(11) 0.45344(8) 0.0244(3) Uani 1 1 d . . . . .
H45B H 0.5059 0.3010 0.4895 0.029 Uiso 1 1 calc R U . . .
C46B C 0.60770(13) 0.26109(10) 0.37710(8) 0.0198(3) Uani 1 1 d . . . . .
H46B H 0.6470 0.3204 0.3623 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru CT1 1.89329(17) . ?
Ru CT2 1.90535(14) . ?
Ru O2 2.0270(9) . ?
Ru O1 2.0342(9) . ?
Ru C5 2.2126(12) . ?
Ru C4 2.2469(12) . ?
Ru C1 2.2553(12) . ?
Ru P2 2.2752(3) . ?
Ru P1 2.2801(4) . ?
Ru C3 2.2839(13) . ?
Ru C2 2.2845(12) . ?
O1 O2 1.4045(13) . ?
C1 C2 1.4264(19) . ?
C1 C5 1.4447(18) . ?
C1 C6 1.4988(19) . ?
C2 C3 1.4284(19) . ?
C2 C7 1.4956(18) . ?
C3 C4 1.4320(18) . ?
C3 C8 1.4945(19) . ?
C4 C5 1.4375(18) . ?
C4 C9 1.4989(18) . ?
C5 C10 1.4988(18) . ?
P1 O13 1.5777(10) . ?
P1 O11 1.5824(10) . ?
P1 O12 1.5889(9) . ?
O11 C11 1.4640(16) . ?
O12 C13 1.4603(15) . ?
O13 C15 1.4530(17) . ?
C11 C12 1.500(2) . ?
C13 C14 1.5034(19) . ?
C15 C16 1.497(2) . ?
P2 O22 1.5767(10) . ?
P2 O23 1.5781(9) . ?
P2 O21 1.6003(9) . ?
O21 C21 1.4563(15) . ?
O22 C23 1.4634(15) . ?
O23 C25 1.4650(15) . ?
C21 C22 1.504(2) . ?
C23 C24 1.505(2) . ?
C25 C26 1.503(2) . ?
B C41B 1.6447(19) . ?
B C31B 1.6499(18) . ?
B C11B 1.6522(18) . ?
B C21B 1.6554(18) . ?
C11B C16B 1.4047(19) . ?
C11B C12B 1.4087(19) . ?
C12B C13B 1.3985(19) . ?
C13B C14B 1.388(2) . ?
C14B C15B 1.381(3) . ?
C15B C16B 1.4020(19) . ?
C21B C22B 1.4072(17) . ?
C21B C26B 1.4089(18) . ?
C22B C23B 1.3963(19) . ?
C23B C24B 1.384(2) . ?
C24B C25B 1.390(2) . ?
C25B C26B 1.3970(18) . ?
C31B C32B 1.4016(19) . ?
C31B C36B 1.4100(18) . ?
C32B C33B 1.3960(19) . ?
C33B C34B 1.387(2) . ?
C34B C35B 1.386(3) . ?
C35B C36B 1.392(2) . ?
C41B C46B 1.4021(19) . ?
C41B C42B 1.4093(18) . ?
C42B C43B 1.394(2) . ?
C43B C44B 1.387(2) . ?
C44B C45B 1.390(2) . ?
C45B C46B 1.3952(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
CT1 Ru CT2 125.021(6) . . ?
CT1 Ru O2 123.01(3) . . ?
CT2 Ru O2 20.25(3) . . ?
CT1 Ru O1 121.72(3) . . ?
CT2 Ru O1 20.22(3) . . ?
O2 Ru O1 40.46(4) . . ?
CT1 Ru C5 33.59(3) . . ?
CT2 Ru C5 158.61(3) . . ?
O2 Ru C5 151.01(4) . . ?
O1 Ru C5 150.43(4) . . ?
CT1 Ru C4 32.85(3) . . ?
CT2 Ru C4 128.52(3) . . ?
O2 Ru C4 140.07(4) . . ?
O1 Ru C4 113.43(4) . . ?
C5 Ru C4 37.60(5) . . ?
CT1 Ru C1 32.71(3) . . ?
CT2 Ru C1 127.77(3) . . ?
O2 Ru C1 113.61(4) . . ?
O1 Ru C1 138.06(4) . . ?
C5 Ru C1 37.72(5) . . ?
C4 Ru C1 62.08(5) . . ?
CT1 Ru P2 124.527(10) . . ?
CT2 Ru P2 94.595(10) . . ?
O2 Ru P2 107.29(3) . . ?
O1 Ru P2 81.93(3) . . ?
C5 Ru P2 101.63(3) . . ?
C4 Ru P2 93.00(3) . . ?
C1 Ru P2 137.63(4) . . ?
CT1 Ru P1 119.886(9) . . ?
CT2 Ru P1 95.639(9) . . ?
O2 Ru P1 80.48(3) . . ?
O1 Ru P1 110.76(3) . . ?
C5 Ru P1 98.74(4) . . ?
C4 Ru P1 135.50(4) . . ?
C1 Ru P1 88.18(3) . . ?
P2 Ru P1 88.024(12) . . ?
CT1 Ru C3 32.14(3) . . ?
CT2 Ru C3 97.78(3) . . ?
O2 Ru C3 104.10(4) . . ?
O1 Ru C3 90.19(4) . . ?
C5 Ru C3 62.17(5) . . ?
C4 Ru C3 36.84(5) . . ?
C1 Ru C3 61.22(5) . . ?
P2 Ru C3 118.94(4) . . ?
P1 Ru C3 148.54(4) . . ?
CT1 Ru C2 32.25(3) . . ?
CT2 Ru C2 97.43(3) . . ?
O2 Ru C2 91.23(4) . . ?
O1 Ru C2 102.32(4) . . ?
C5 Ru C2 62.26(5) . . ?
C4 Ru C2 61.53(5) . . ?
C1 Ru C2 36.62(5) . . ?
P2 Ru C2 153.94(3) . . ?
P1 Ru C2 113.56(4) . . ?
C3 Ru C2 36.44(5) . . ?
O2 O1 Ru 69.50(5) . . ?
O1 O2 Ru 70.04(5) . . ?
C2 C1 C5 108.20(11) . . ?
C2 C1 C6 125.16(12) . . ?
C5 C1 C6 125.94(13) . . ?
C2 C1 Ru 72.81(7) . . ?
C5 C1 Ru 69.54(7) . . ?
C6 C1 Ru 130.85(9) . . ?
C1 C2 C3 108.12(11) . . ?
C1 C2 C7 126.23(13) . . ?
C3 C2 C7 125.62(13) . . ?
C1 C2 Ru 70.58(7) . . ?
C3 C2 Ru 71.76(7) . . ?
C7 C2 Ru 124.69(9) . . ?
C2 C3 C4 108.29(12) . . ?
C2 C3 C8 125.12(13) . . ?
C4 C3 C8 126.59(13) . . ?
C2 C3 Ru 71.80(7) . . ?
C4 C3 Ru 70.18(7) . . ?
C8 C3 Ru 124.50(9) . . ?
C3 C4 C5 108.05(11) . . ?
C3 C4 C9 126.56(13) . . ?
C5 C4 C9 124.59(12) . . ?
C3 C4 Ru 72.99(7) . . ?
C5 C4 Ru 69.91(7) . . ?
C9 C4 Ru 130.69(9) . . ?
C4 C5 C1 107.30(11) . . ?
C4 C5 C10 125.53(12) . . ?
C1 C5 C10 126.07(12) . . ?
C4 C5 Ru 72.50(7) . . ?
C1 C5 Ru 72.74(7) . . ?
C10 C5 Ru 129.54(9) . . ?
O13 P1 O11 109.70(6) . . ?
O13 P1 O12 100.69(5) . . ?
O11 P1 O12 105.06(5) . . ?
O13 P1 Ru 111.98(4) . . ?
O11 P1 Ru 105.88(4) . . ?
O12 P1 Ru 122.99(4) . . ?
C11 O11 P1 125.24(9) . . ?
C13 O12 P1 121.59(8) . . ?
C15 O13 P1 126.25(9) . . ?
O11 C11 C12 108.31(12) . . ?
O12 C13 C14 107.08(11) . . ?
O13 C15 C16 107.32(13) . . ?
O22 P2 O23 109.92(6) . . ?
O22 P2 O21 100.31(5) . . ?
O23 P2 O21 104.40(5) . . ?
O22 P2 Ru 113.10(4) . . ?
O23 P2 Ru 112.29(4) . . ?
O21 P2 Ru 115.88(4) . . ?
C21 O21 P2 120.57(8) . . ?
C23 O22 P2 125.81(8) . . ?
C25 O23 P2 124.82(8) . . ?
O21 C21 C22 108.41(11) . . ?
O22 C23 C24 106.75(11) . . ?
O23 C25 C26 108.04(11) . . ?
C41B B C31B 110.35(10) . . ?
C41B B C11B 107.64(10) . . ?
C31B B C11B 111.52(10) . . ?
C41B B C21B 108.27(10) . . ?
C31B B C21B 108.96(10) . . ?
C11B B C21B 110.04(10) . . ?
C16B C11B C12B 115.05(12) . . ?
C16B C11B B 122.92(12) . . ?
C12B C11B B 122.02(12) . . ?
C13B C12B C11B 122.83(14) . . ?
C14B C13B C12B 120.16(15) . . ?
C15B C14B C13B 118.84(13) . . ?
C14B C15B C16B 120.56(15) . . ?
C15B C16B C11B 122.55(14) . . ?
C22B C21B C26B 114.89(11) . . ?
C22B C21B B 121.96(11) . . ?
C26B C21B B 123.01(11) . . ?
C23B C22B C21B 122.91(13) . . ?
C24B C23B C22B 120.30(13) . . ?
C23B C24B C25B 118.90(13) . . ?
C24B C25B C26B 120.15(13) . . ?
C25B C26B C21B 122.84(12) . . ?
C32B C31B C36B 115.39(12) . . ?
C32B C31B B 123.65(11) . . ?
C36B C31B B 120.94(12) . . ?
C33B C32B C31B 122.52(14) . . ?
C34B C33B C32B 120.16(15) . . ?
C35B C34B C33B 119.23(13) . . ?
C34B C35B C36B 119.96(14) . . ?
C35B C36B C31B 122.73(14) . . ?
C46B C41B C42B 115.26(12) . . ?
C46B C41B B 121.26(11) . . ?
C42B C41B B 123.14(12) . . ?
C43B C42B C41B 122.67(13) . . ?
C44B C43B C42B 120.13(13) . . ?
C43B C44B C45B 119.09(13) . . ?
C44B C45B C46B 119.99(14) . . ?
C45B C46B C41B 122.84(13) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_gg91_a
_database_code_depnum_ccdc_archive 'CCDC 1842089'
_audit_update_record             
;
2018-05-08 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H39 O5 P2 Ru, C24 H20 B, C H2 Cl2'


_chemical_formula_sum            'C56 H61 B Cl2 O5 P2 Ru'
_chemical_formula_weight         1058.76

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8026(13)
_cell_length_b                   13.4361(12)
_cell_length_c                   16.0287(17)
_cell_angle_alpha                85.349(5)
_cell_angle_beta                 84.245(5)
_cell_angle_gamma                69.965(4)
_cell_volume                     2574.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9262
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.36

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.048
_exptl_absorpt_coefficient_mu    0.518
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_T_max  0.7394
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86507
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         28.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12844
_reflns_number_gt                11026
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+4.8497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12844
_refine_ls_number_parameters     614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
CT1 H 0.6764 0.3888 0.7092 0.000 Uiso 0 1 d . U P . .
CT2 H 0.4397 0.5086 0.6185 0.000 Uiso 0 1 d . U P . .
Ru Ru 0.52336(2) 0.40730(2) 0.69819(2) 0.01208(5) Uani 1 1 d . . . . .
O1 O 0.41629(15) 0.54504(14) 0.64981(12) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.46302(14) 0.47214(14) 0.58718(11) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.6696(2) 0.3446(2) 0.77788(15) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.64403(19) 0.4575(2) 0.76033(16) 0.0207(5) Uani 1 1 d . . . . .
C3 C 0.66157(19) 0.47429(19) 0.67203(16) 0.0183(5) Uani 1 1 d . . . . .
C4 C 0.70048(18) 0.37382(19) 0.63549(15) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.70611(19) 0.29365(19) 0.70014(16) 0.0191(5) Uani 1 1 d . . . . .
C6 C 0.6843(2) 0.2891(3) 0.86282(18) 0.0344(7) Uani 1 1 d . . . . .
H6A H 0.6503 0.2336 0.8672 0.052 Uiso 1 1 calc R U . . .
H6B H 0.6483 0.3404 0.9060 0.052 Uiso 1 1 calc R U . . .
H6C H 0.7640 0.2571 0.8709 0.052 Uiso 1 1 calc R U . . .
C7 C 0.6224(2) 0.5407(3) 0.82271(19) 0.0324(6) Uani 1 1 d . . . . .
H7A H 0.6935 0.5448 0.8368 0.049 Uiso 1 1 calc R U . . .
H7B H 0.5824 0.5223 0.8736 0.049 Uiso 1 1 calc R U . . .
H7C H 0.5771 0.6095 0.7985 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6476(2) 0.5769(2) 0.62315(19) 0.0289(6) Uani 1 1 d . . . . .
H8A H 0.7181 0.5913 0.6185 0.043 Uiso 1 1 calc R U . . .
H8B H 0.5893 0.6343 0.6520 0.043 Uiso 1 1 calc R U . . .
H8C H 0.6264 0.5725 0.5669 0.043 Uiso 1 1 calc R U . . .
C9 C 0.7406(2) 0.3570(2) 0.54544(16) 0.0271(6) Uani 1 1 d . . . . .
H9A H 0.6855 0.4063 0.5099 0.041 Uiso 1 1 calc R U . . .
H9B H 0.7509 0.2839 0.5329 0.041 Uiso 1 1 calc R U . . .
H9C H 0.8118 0.3697 0.5344 0.041 Uiso 1 1 calc R U . . .
C10 C 0.7604(2) 0.1771(2) 0.6886(2) 0.0300(6) Uani 1 1 d . . . . .
H10A H 0.8404 0.1611 0.6736 0.045 Uiso 1 1 calc R U . . .
H10B H 0.7267 0.1563 0.6436 0.045 Uiso 1 1 calc R U . . .
H10C H 0.7496 0.1376 0.7410 0.045 Uiso 1 1 calc R U . . .
P1 P 0.39829(5) 0.43922(5) 0.81375(4) 0.01648(12) Uani 1 1 d . . . . .
O11 O 0.27992(14) 0.44216(14) 0.79221(11) 0.0211(4) Uani 1 1 d . . . . .
O12 O 0.43628(15) 0.35704(15) 0.88986(11) 0.0247(4) Uani 1 1 d . . . . .
O13 O 0.37509(15) 0.54651(15) 0.85898(12) 0.0280(4) Uani 1 1 d . . . . .
C11 C 0.1830(2) 0.4617(2) 0.85181(17) 0.0260(5) Uani 1 1 d . . . . .
H11A H 0.1875 0.3964 0.8855 0.039 Uiso 1 1 calc R U . . .
H11B H 0.1153 0.4847 0.8214 0.039 Uiso 1 1 calc R U . . .
H11C H 0.1806 0.5172 0.8887 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3925(3) 0.3676(4) 0.97573(19) 0.0597(12) Uani 1 1 d . . . . .
H12A H 0.3567 0.4430 0.9867 0.090 Uiso 1 1 calc R U . . .
H12B H 0.4534 0.3359 1.0125 0.090 Uiso 1 1 calc R U . . .
H12C H 0.3376 0.3313 0.9868 0.090 Uiso 1 1 calc R U . . .
C13 C 0.3255(3) 0.6488(2) 0.8169(2) 0.0424(8) Uani 1 1 d . . . . .
H13A H 0.3752 0.6578 0.7685 0.064 Uiso 1 1 calc R U . . .
H13B H 0.3141 0.7048 0.8559 0.064 Uiso 1 1 calc R U . . .
H13C H 0.2536 0.6533 0.7978 0.064 Uiso 1 1 calc R U . . .
P2 P 0.44449(5) 0.27970(4) 0.66674(3) 0.01222(11) Uani 1 1 d . . . . .
C21 C 0.53474(18) 0.19035(18) 0.58899(14) 0.0156(4) Uani 1 1 d . . . . .
C22 C 0.56480(19) 0.2376(2) 0.51355(15) 0.0186(5) Uani 1 1 d . . . . .
H22 H 0.5389 0.3126 0.5053 0.022 Uiso 1 1 calc R U . . .
C23 C 0.6325(2) 0.1750(2) 0.45072(16) 0.0249(5) Uani 1 1 d . . . . .
H23 H 0.6529 0.2073 0.3997 0.030 Uiso 1 1 calc R U . . .
C24 C 0.6703(2) 0.0653(2) 0.46257(17) 0.0291(6) Uani 1 1 d . . . . .
H24 H 0.7172 0.0225 0.4199 0.035 Uiso 1 1 calc R U . . .
C25 C 0.6395(2) 0.0182(2) 0.53659(17) 0.0285(6) Uani 1 1 d . . . . .
H25 H 0.6649 -0.0569 0.5442 0.034 Uiso 1 1 calc R U . . .
C26 C 0.5714(2) 0.08030(19) 0.60019(16) 0.0221(5) Uani 1 1 d . . . . .
H26 H 0.5503 0.0476 0.6507 0.027 Uiso 1 1 calc R U . . .
C31 C 0.41719(19) 0.19706(17) 0.75642(14) 0.0151(4) Uani 1 1 d . . . . .
C32 C 0.5048(2) 0.13825(18) 0.80430(15) 0.0184(5) Uani 1 1 d . . . . .
H32 H 0.5790 0.1330 0.7852 0.022 Uiso 1 1 calc R U . . .
C33 C 0.4844(2) 0.0873(2) 0.87974(16) 0.0234(5) Uani 1 1 d . . . . .
H33 H 0.5447 0.0469 0.9119 0.028 Uiso 1 1 calc R U . . .
C34 C 0.3759(2) 0.0951(2) 0.90830(17) 0.0271(6) Uani 1 1 d . . . . .
H34 H 0.3617 0.0617 0.9606 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2888(2) 0.1516(2) 0.86062(18) 0.0295(6) Uani 1 1 d . . . . .
H35 H 0.2149 0.1555 0.8796 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3084(2) 0.2030(2) 0.78475(16) 0.0223(5) Uani 1 1 d . . . . .
H36 H 0.2480 0.2421 0.7523 0.027 Uiso 1 1 calc R U . . .
C41 C 0.31371(19) 0.32510(18) 0.61555(14) 0.0158(4) Uani 1 1 d . . . . .
C42 C 0.2836(2) 0.2493(2) 0.57827(16) 0.0216(5) Uani 1 1 d . . . . .
H42 H 0.3333 0.1782 0.5765 0.026 Uiso 1 1 calc R U . . .
C43 C 0.1817(2) 0.2770(2) 0.54391(17) 0.0261(5) Uani 1 1 d . . . . .
H43 H 0.1618 0.2251 0.5187 0.031 Uiso 1 1 calc R U . . .
C44 C 0.1090(2) 0.3805(2) 0.54640(16) 0.0252(5) Uani 1 1 d . . . . .
H44 H 0.0385 0.3994 0.5238 0.030 Uiso 1 1 calc R U . . .
C45 C 0.1389(2) 0.4565(2) 0.58179(15) 0.0214(5) Uani 1 1 d . . . . .
H45 H 0.0892 0.5276 0.5827 0.026 Uiso 1 1 calc R U . . .
C46 C 0.24119(19) 0.42956(19) 0.61612(14) 0.0170(4) Uani 1 1 d . . . . .
H46 H 0.2615 0.4822 0.6399 0.020 Uiso 1 1 calc R U . . .
Cl1 Cl 0.19116(9) 0.91162(9) 0.80006(13) 0.0984(6) Uani 1 1 d . . . . .
Cl2 Cl 0.03086(15) 1.11221(11) 0.76472(14) 0.1305(8) Uani 1 1 d . . . . .
C1S C 0.0532(3) 0.9773(3) 0.7821(2) 0.0413(8) Uani 1 1 d . . . . .
H1S1 H 0.0046 0.9656 0.8312 0.050 Uiso 1 1 calc R U . . .
H1S2 H 0.0343 0.9493 0.7325 0.050 Uiso 1 1 calc R U . . .
B B 0.8495(2) -0.2465(2) 0.79371(17) 0.0155(5) Uani 1 1 d . . . . .
C11B C 0.9249(2) -0.21631(18) 0.71280(14) 0.0166(4) Uani 1 1 d . . . . .
C12B C 0.8857(2) -0.12230(19) 0.66292(16) 0.0224(5) Uani 1 1 d . . . . .
H12D H 0.8105 -0.0776 0.6730 0.027 Uiso 1 1 calc R U . . .
C13B C 0.9527(3) -0.0920(2) 0.59926(17) 0.0284(6) Uani 1 1 d . . . . .
H13D H 0.9223 -0.0285 0.5661 0.034 Uiso 1 1 calc R U . . .
C14B C 1.0634(3) -0.1539(2) 0.58407(18) 0.0307(6) Uani 1 1 d . . . . .
H14B H 1.1095 -0.1335 0.5408 0.037 Uiso 1 1 calc R U . . .
C15B C 1.1058(2) -0.2465(2) 0.63315(17) 0.0270(6) Uani 1 1 d . . . . .
H15B H 1.1819 -0.2892 0.6243 0.032 Uiso 1 1 calc R U . . .
C16B C 1.0371(2) -0.2768(2) 0.69526(15) 0.0210(5) Uani 1 1 d . . . . .
H16B H 1.0677 -0.3413 0.7272 0.025 Uiso 1 1 calc R U . . .
C21B C 0.88490(18) -0.37545(18) 0.81285(15) 0.0156(4) Uani 1 1 d . . . . .
C22B C 0.90445(19) -0.44355(19) 0.74629(15) 0.0188(5) Uani 1 1 d . . . . .
H22B H 0.9020 -0.4140 0.6903 0.023 Uiso 1 1 calc R U . . .
C23B C 0.9273(2) -0.5528(2) 0.75937(17) 0.0234(5) Uani 1 1 d . . . . .
H23B H 0.9397 -0.5960 0.7128 0.028 Uiso 1 1 calc R U . . .
C24B C 0.9318(2) -0.5983(2) 0.84038(17) 0.0240(5) Uani 1 1 d . . . . .
H24B H 0.9484 -0.6726 0.8497 0.029 Uiso 1 1 calc R U . . .
C25B C 0.9116(2) -0.5337(2) 0.90756(16) 0.0224(5) Uani 1 1 d . . . . .
H25B H 0.9135 -0.5638 0.9634 0.027 Uiso 1 1 calc R U . . .
C26B C 0.88850(19) -0.42469(19) 0.89341(15) 0.0176(4) Uani 1 1 d . . . . .
H26B H 0.8746 -0.3820 0.9405 0.021 Uiso 1 1 calc R U . . .
C31B C 0.7165(2) -0.20743(18) 0.77825(19) 0.0240(5) Uani 1 1 d . . . . .
C32B C 0.6779(2) -0.1969(2) 0.6980(2) 0.0327(7) Uani 1 1 d . . . . .
H32B H 0.7310 -0.2110 0.6509 0.039 Uiso 1 1 calc R U . . .
C33B C 0.5657(3) -0.1669(2) 0.6844(3) 0.0458(9) Uani 1 1 d . . . . .
H33B H 0.5435 -0.1590 0.6288 0.055 Uiso 1 1 calc R U . . .
C34B C 0.4880(3) -0.1488(2) 0.7503(3) 0.0518(11) Uani 1 1 d . . . . .
H34B H 0.4112 -0.1278 0.7408 0.062 Uiso 1 1 calc R U . . .
C35B C 0.5202(3) -0.1607(2) 0.8318(3) 0.0493(10) Uani 1 1 d . . . . .
H35B H 0.4657 -0.1494 0.8781 0.059 Uiso 1 1 calc R U . . .
C36B C 0.6348(2) -0.1898(2) 0.8453(2) 0.0350(7) Uani 1 1 d . . . . .
H36B H 0.6564 -0.1976 0.9010 0.042 Uiso 1 1 calc R U . . .
C41B C 0.8718(2) -0.1837(2) 0.86992(16) 0.0222(5) Uani 1 1 d . . . . .
C42B C 0.8035(3) -0.0788(2) 0.88588(19) 0.0329(7) Uani 1 1 d . . . . .
H42B H 0.7416 -0.0458 0.8533 0.039 Uiso 1 1 calc R U . . .
C43B C 0.8231(3) -0.0219(3) 0.9472(2) 0.0498(10) Uani 1 1 d . . . . .
H43B H 0.7749 0.0486 0.9560 0.060 Uiso 1 1 calc R U . . .
C44B C 0.9112(4) -0.0665(4) 0.9949(2) 0.0593(13) Uani 1 1 d . . . . .
H44B H 0.9229 -0.0284 1.0383 0.071 Uiso 1 1 calc R U . . .
C45B C 0.9833(4) -0.1677(4) 0.9798(2) 0.0533(11) Uani 1 1 d . . . . .
H45B H 1.0464 -0.1983 1.0116 0.064 Uiso 1 1 calc R U . . .
C46B C 0.9635(3) -0.2255(3) 0.91737(17) 0.0335(7) Uani 1 1 d . . . . .
H46B H 1.0142 -0.2948 0.9074 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru CT2 1.9039(2) . ?
Ru CT1 1.9132(3) . ?
Ru O2 2.0211(17) . ?
Ru O1 2.0366(17) . ?
Ru C2 2.229(2) . ?
Ru C3 2.236(2) . ?
Ru C1 2.252(2) . ?
Ru P1 2.2895(6) . ?
Ru C4 2.296(2) . ?
Ru C5 2.316(2) . ?
Ru P2 2.3752(6) . ?
O1 O2 1.401(3) . ?
C1 C5 1.429(4) . ?
C1 C2 1.449(4) . ?
C1 C6 1.495(3) . ?
C2 C3 1.423(3) . ?
C2 C7 1.496(4) . ?
C3 C4 1.422(3) . ?
C3 C8 1.494(3) . ?
C4 C5 1.421(3) . ?
C4 C9 1.491(3) . ?
C5 C10 1.499(3) . ?
P1 O12 1.5737(19) . ?
P1 O11 1.5745(17) . ?
P1 O13 1.5891(18) . ?
O11 C11 1.450(3) . ?
O12 C12 1.432(3) . ?
O13 C13 1.444(4) . ?
P2 C31 1.824(2) . ?
P2 C21 1.826(2) . ?
P2 C41 1.829(2) . ?
C21 C26 1.392(3) . ?
C21 C22 1.401(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.388(4) . ?
C24 C25 1.385(4) . ?
C25 C26 1.399(4) . ?
C31 C32 1.392(3) . ?
C31 C36 1.398(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.390(4) . ?
C34 C35 1.378(4) . ?
C35 C36 1.393(4) . ?
C41 C46 1.393(3) . ?
C41 C42 1.399(3) . ?
C42 C43 1.386(3) . ?
C43 C44 1.385(4) . ?
C44 C45 1.384(4) . ?
C45 C46 1.391(3) . ?
Cl1 C1S 1.725(4) . ?
Cl2 C1S 1.739(4) . ?
B C41B 1.639(4) . ?
B C31B 1.640(3) . ?
B C21B 1.645(3) . ?
B C11B 1.646(3) . ?
C11B C16B 1.400(3) . ?
C11B C12B 1.403(3) . ?
C12B C13B 1.393(4) . ?
C13B C14B 1.384(4) . ?
C14B C15B 1.387(4) . ?
C15B C16B 1.391(3) . ?
C21B C26B 1.400(3) . ?
C21B C22B 1.409(3) . ?
C22B C23B 1.398(3) . ?
C23B C24B 1.387(4) . ?
C24B C25B 1.386(4) . ?
C25B C26B 1.396(3) . ?
C31B C36B 1.397(4) . ?
C31B C32B 1.403(4) . ?
C32B C33B 1.387(4) . ?
C33B C34B 1.352(6) . ?
C34B C35B 1.389(6) . ?
C35B C36B 1.417(4) . ?
C41B C46B 1.390(4) . ?
C41B C42B 1.409(4) . ?
C42B C43B 1.384(4) . ?
C43B C44B 1.360(6) . ?
C44B C45B 1.381(6) . ?
C45B C46B 1.407(4) . ?

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
CT2 Ru CT1 121.110(10) . . ?
CT2 Ru O2 20.28(5) . . ?
CT1 Ru O2 116.22(5) . . ?
CT2 Ru O1 20.11(5) . . ?
CT1 Ru O1 121.88(5) . . ?
O2 Ru O1 40.39(7) . . ?
CT2 Ru C2 115.11(7) . . ?
CT1 Ru C2 33.17(6) . . ?
O2 Ru C2 123.33(8) . . ?
O1 Ru C2 104.40(9) . . ?
CT2 Ru C3 89.47(6) . . ?
CT1 Ru C3 32.86(6) . . ?
O2 Ru C3 89.86(8) . . ?
O1 Ru C3 89.18(8) . . ?
C2 Ru C3 37.16(9) . . ?
CT2 Ru C1 151.02(7) . . ?
CT1 Ru C1 32.73(6) . . ?
O2 Ru C1 148.79(8) . . ?
O1 Ru C1 141.93(9) . . ?
C2 Ru C1 37.73(9) . . ?
C3 Ru C1 62.11(9) . . ?
CT2 Ru P1 100.642(19) . . ?
CT1 Ru P1 119.976(18) . . ?
O2 Ru P1 116.51(5) . . ?
O1 Ru P1 84.38(6) . . ?
C2 Ru P1 92.47(7) . . ?
C3 Ru P1 125.07(7) . . ?
C1 Ru P1 92.18(7) . . ?
CT2 Ru C4 100.30(6) . . ?
CT1 Ru C4 31.67(6) . . ?
O2 Ru C4 88.67(8) . . ?
O1 Ru C4 110.97(8) . . ?
C2 Ru C4 61.21(9) . . ?
C3 Ru C4 36.55(8) . . ?
C1 Ru C4 60.81(9) . . ?
P1 Ru C4 151.63(6) . . ?
CT2 Ru C5 134.92(6) . . ?
CT1 Ru C5 31.72(6) . . ?
O2 Ru C5 119.26(8) . . ?
O1 Ru C5 146.69(8) . . ?
C2 Ru C5 61.49(9) . . ?
C3 Ru C5 61.02(8) . . ?
C1 Ru C5 36.42(9) . . ?
P1 Ru C5 123.94(6) . . ?
C4 Ru C5 35.89(8) . . ?
CT2 Ru P2 91.830(16) . . ?
CT1 Ru P2 128.638(16) . . ?
O2 Ru P2 80.81(5) . . ?
O1 Ru P2 102.57(5) . . ?
C2 Ru P2 152.74(7) . . ?
C3 Ru P2 147.83(6) . . ?
C1 Ru P2 115.05(7) . . ?
P1 Ru P2 86.22(2) . . ?
C4 Ru P2 112.00(6) . . ?
C5 Ru P2 96.99(6) . . ?
O2 O1 Ru 69.21(10) . . ?
O1 O2 Ru 70.40(10) . . ?
C5 C1 C2 107.8(2) . . ?
C5 C1 C6 124.9(2) . . ?
C2 C1 C6 125.5(2) . . ?
C5 C1 Ru 74.25(13) . . ?
C2 C1 Ru 70.27(13) . . ?
C6 C1 Ru 133.03(17) . . ?
C3 C2 C1 107.5(2) . . ?
C3 C2 C7 124.6(2) . . ?
C1 C2 C7 127.1(2) . . ?
C3 C2 Ru 71.69(13) . . ?
C1 C2 Ru 72.00(13) . . ?
C7 C2 Ru 129.52(17) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 C8 123.8(2) . . ?
C2 C3 C8 127.9(2) . . ?
C4 C3 Ru 74.03(13) . . ?
C2 C3 Ru 71.15(13) . . ?
C8 C3 Ru 122.60(17) . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 C9 126.5(2) . . ?
C3 C4 C9 124.4(2) . . ?
C5 C4 Ru 72.84(13) . . ?
C3 C4 Ru 69.42(13) . . ?
C9 C4 Ru 128.99(16) . . ?
C4 C5 C1 107.7(2) . . ?
C4 C5 C10 124.5(2) . . ?
C1 C5 C10 126.9(2) . . ?
C4 C5 Ru 71.27(13) . . ?
C1 C5 Ru 69.33(13) . . ?
C10 C5 Ru 133.08(17) . . ?
O12 P1 O11 108.58(10) . . ?
O12 P1 O13 99.72(11) . . ?
O11 P1 O13 104.67(10) . . ?
O12 P1 Ru 113.82(7) . . ?
O11 P1 Ru 111.61(7) . . ?
O13 P1 Ru 117.37(8) . . ?
C11 O11 P1 124.78(16) . . ?
C12 O12 P1 127.6(2) . . ?
C13 O13 P1 121.65(19) . . ?
C31 P2 C21 107.03(11) . . ?
C31 P2 C41 103.44(10) . . ?
C21 P2 C41 100.04(10) . . ?
C31 P2 Ru 115.12(7) . . ?
C21 P2 Ru 110.89(8) . . ?
C41 P2 Ru 118.73(8) . . ?
C26 C21 C22 119.6(2) . . ?
C26 C21 P2 123.69(18) . . ?
C22 C21 P2 116.67(18) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 120.0(2) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C25 C26 120.6(3) . . ?
C21 C26 C25 119.6(2) . . ?
C32 C31 C36 119.2(2) . . ?
C32 C31 P2 118.98(17) . . ?
C36 C31 P2 121.24(18) . . ?
C33 C32 C31 120.5(2) . . ?
C32 C33 C34 120.0(2) . . ?
C35 C34 C33 119.9(2) . . ?
C34 C35 C36 120.5(2) . . ?
C35 C36 C31 119.9(2) . . ?
C46 C41 C42 119.2(2) . . ?
C46 C41 P2 122.97(17) . . ?
C42 C41 P2 117.70(18) . . ?
C43 C42 C41 120.6(2) . . ?
C44 C43 C42 119.8(2) . . ?
C45 C44 C43 120.0(2) . . ?
C44 C45 C46 120.6(2) . . ?
C45 C46 C41 119.7(2) . . ?
Cl1 C1S Cl2 109.40(18) . . ?
C41B B C31B 111.1(2) . . ?
C41B B C21B 113.7(2) . . ?
C31B B C21B 104.58(18) . . ?
C41B B C11B 103.24(18) . . ?
C31B B C11B 112.6(2) . . ?
C21B B C11B 111.90(19) . . ?
C16B C11B C12B 115.3(2) . . ?
C16B C11B B 121.8(2) . . ?
C12B C11B B 122.5(2) . . ?
C13B C12B C11B 122.6(2) . . ?
C14B C13B C12B 120.3(2) . . ?
C13B C14B C15B 118.8(2) . . ?
C14B C15B C16B 120.2(3) . . ?
C15B C16B C11B 122.8(2) . . ?
C26B C21B C22B 115.3(2) . . ?
C26B C21B B 124.2(2) . . ?
C22B C21B B 120.2(2) . . ?
C23B C22B C21B 122.6(2) . . ?
C24B C23B C22B 120.0(2) . . ?
C25B C24B C23B 119.1(2) . . ?
C24B C25B C26B 120.1(2) . . ?
C25B C26B C21B 122.8(2) . . ?
C36B C31B C32B 115.7(3) . . ?
C36B C31B B 121.5(3) . . ?
C32B C31B B 122.6(2) . . ?
C33B C32B C31B 123.1(3) . . ?
C34B C33B C32B 120.0(4) . . ?
C33B C34B C35B 120.2(3) . . ?
C34B C35B C36B 119.5(3) . . ?
C31B C36B C35B 121.4(3) . . ?
C46B C41B C42B 115.7(3) . . ?
C46B C41B B 122.9(2) . . ?
C42B C41B B 121.1(2) . . ?
C43B C42B C41B 122.6(3) . . ?
C44B C43B C42B 120.3(4) . . ?
C43B C44B C45B 119.6(3) . . ?
C44B C45B C46B 120.1(4) . . ?
C41B C46B C45B 121.6(3) . . ?

_refine_diff_density_max         2.034
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.085

####################################################################### 
# 
# 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_gg98_on_sq
_database_code_depnum_ccdc_archive 'CCDC 1842090'
_audit_update_record             
;
2018-06-08 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H45 O5 P2 Ru, C24 H20 B'
_chemical_formula_sum            'C58 H65 B O5 P2 Ru'
_chemical_formula_weight         1015.92

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7189(9)
_cell_length_b                   14.4422(13)
_cell_length_c                   17.6629(16)
_cell_angle_alpha                98.425(3)
_cell_angle_beta                 102.113(3)
_cell_angle_gamma                90.545(3)
_cell_volume                     2642.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9532
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      28.34

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    0.404
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.975

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7206
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Incoatec high brillance I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            163708
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         28.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13230
_reflns_number_gt                12193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.8677P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13229
_refine_ls_number_parameters     632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0618
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
CT1 C 0.627810 0.161407 0.874509 0.000 Uiso 0 1 d . U P . .
CT2 C 0.464689 0.271480 0.736159 0.000 Uiso 0 1 d . U P . .
Ru Ru 0.62365(2) 0.23516(2) 0.79246(2) 0.00980(3) Uani 1 1 d . . . . .
O1 O 0.45718(9) 0.22717(6) 0.71248(6) 0.01553(18) Uani 1 1 d . . . . .
O2 O 0.47220(9) 0.31578(7) 0.75984(6) 0.01628(19) Uani 1 1 d . . . . .
C1 C 0.74441(13) 0.16806(9) 0.88766(8) 0.0150(2) Uani 1 1 d . . . . .
C2 C 0.66518(13) 0.09387(9) 0.83641(8) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.53509(13) 0.11319(9) 0.83749(8) 0.0155(2) Uani 1 1 d . . . . .
C4 C 0.53274(13) 0.19899(9) 0.88964(8) 0.0158(3) Uani 1 1 d . . . . .
C5 C 0.66150(13) 0.23296(9) 0.92137(7) 0.0152(2) Uani 1 1 d . . . . .
C6 C 0.88465(14) 0.16399(10) 0.91928(8) 0.0200(3) Uani 1 1 d . . . . .
H6A H 0.924498 0.227047 0.927606 0.030 Uiso 1 1 calc R U . . .
H6B H 0.922499 0.122706 0.881782 0.030 Uiso 1 1 calc R U . . .
H6C H 0.898904 0.139550 0.969178 0.030 Uiso 1 1 calc R U . . .
C7 C 0.71129(14) 0.00351(9) 0.80073(8) 0.0188(3) Uani 1 1 d . . . . .
H7A H 0.726480 -0.039535 0.839443 0.028 Uiso 1 1 calc R U . . .
H7B H 0.790970 0.015658 0.784308 0.028 Uiso 1 1 calc R U . . .
H7C H 0.646559 -0.024667 0.755097 0.028 Uiso 1 1 calc R U . . .
C8 C 0.41918(14) 0.05410(10) 0.79500(9) 0.0206(3) Uani 1 1 d . . . . .
H8A H 0.444626 0.000420 0.761630 0.031 Uiso 1 1 calc R U . . .
H8B H 0.360768 0.091507 0.762475 0.031 Uiso 1 1 calc R U . . .
H8C H 0.376181 0.031637 0.833053 0.031 Uiso 1 1 calc R U . . .
C9 C 0.41443(14) 0.24123(11) 0.90909(9) 0.0227(3) Uani 1 1 d . . . . .
H9A H 0.436672 0.301925 0.942607 0.034 Uiso 1 1 calc R U . . .
H9B H 0.374215 0.199338 0.936742 0.034 Uiso 1 1 calc R U . . .
H9C H 0.354834 0.250126 0.860671 0.034 Uiso 1 1 calc R U . . .
C10 C 0.70573(14) 0.31092(10) 0.98829(8) 0.0195(3) Uani 1 1 d . . . . .
H10A H 0.644155 0.360682 0.985277 0.029 Uiso 1 1 calc R U . . .
H10B H 0.789448 0.336166 0.985299 0.029 Uiso 1 1 calc R U . . .
H10C H 0.712444 0.286792 1.037979 0.029 Uiso 1 1 calc R U . . .
P1 P 0.74549(3) 0.37189(2) 0.81568(2) 0.01206(6) Uani 1 1 d . . . . .
O11 O 0.74446(9) 0.41516(6) 0.73856(5) 0.01547(18) Uani 1 1 d . . . . .
O12 O 0.70706(9) 0.45534(7) 0.87536(6) 0.01653(19) Uani 1 1 d . . . . .
O13 O 0.88889(9) 0.36133(7) 0.85785(6) 0.01733(19) Uani 1 1 d . . . . .
C11A C 0.8119(7) 0.5012(3) 0.7308(2) 0.0203(10) Uani 0.485(11) 1 d . . P . .
H11A H 0.775985 0.554303 0.760325 0.024 Uiso 0.485(11) 1 calc R U P . .
H11B H 0.902198 0.497985 0.757818 0.024 Uiso 0.485(11) 1 calc R U P . .
C11C C 0.7513(8) 0.5140(2) 0.7300(2) 0.0255(11) Uani 0.515(11) 1 d . . P . .
H11C H 0.678431 0.544709 0.748201 0.031 Uiso 0.515(11) 1 calc R U P . .
H11D H 0.830503 0.543020 0.765352 0.031 Uiso 0.515(11) 1 calc R U P . .
C12A C 0.8118(7) 0.5223(4) 0.6631(3) 0.0289(12) Uani 0.485(11) 1 d . . P . .
H12A H 0.893897 0.507091 0.649201 0.043 Uiso 0.485(11) 1 calc R U P . .
H12B H 0.798829 0.589424 0.663688 0.043 Uiso 0.485(11) 1 calc R U P . .
H12C H 0.742729 0.486433 0.624392 0.043 Uiso 0.485(11) 1 calc R U P . .
C12C C 0.7499(9) 0.5332(4) 0.6550(3) 0.0420(16) Uani 0.515(11) 1 d . . P . .
H12D H 0.771606 0.477075 0.622774 0.063 Uiso 0.515(11) 1 calc R U P . .
H12E H 0.812531 0.584169 0.657884 0.063 Uiso 0.515(11) 1 calc R U P . .
H12F H 0.664553 0.551994 0.631606 0.063 Uiso 0.515(11) 1 calc R U P . .
C13 C 0.58023(15) 0.49204(12) 0.86068(10) 0.0289(4) Uani 1 1 d . . . . .
H13A H 0.515361 0.441582 0.857558 0.035 Uiso 1 1 calc R U . . .
H13C H 0.563366 0.516779 0.810267 0.035 Uiso 1 1 calc R U . . .
C14 C 0.57257(15) 0.56880(10) 0.92633(9) 0.0237(3) Uani 1 1 d . . . . .
H14A H 0.585035 0.543093 0.975617 0.036 Uiso 1 1 calc R U . . .
H14C H 0.488510 0.596179 0.916014 0.036 Uiso 1 1 calc R U . . .
H14D H 0.639145 0.617318 0.930289 0.036 Uiso 1 1 calc R U . . .
C15 C 0.98084(17) 0.43811(13) 0.88577(16) 0.0500(6) Uani 1 1 d . . . . .
H15A H 0.948382 0.485954 0.922170 0.060 Uiso 1 1 calc R U . . .
H15C H 0.996398 0.467647 0.841252 0.060 Uiso 1 1 calc R U . . .
C16 C 1.10290(17) 0.40109(14) 0.92737(14) 0.0447(5) Uani 1 1 d . . . . .
H16A H 1.087361 0.374096 0.972495 0.067 Uiso 1 1 calc R U . . .
H16C H 1.167676 0.452374 0.945403 0.067 Uiso 1 1 calc R U . . .
H16D H 1.133196 0.352669 0.891326 0.067 Uiso 1 1 calc R U . . .
P2 P 0.70458(3) 0.20238(2) 0.67664(2) 0.01073(6) Uani 1 1 d . . . . .
C21 C 0.66821(12) 0.08040(9) 0.63138(7) 0.0126(2) Uani 1 1 d . . . . .
C22 C 0.75971(13) 0.02094(9) 0.60796(8) 0.0161(3) Uani 1 1 d . . . . .
H22 H 0.845495 0.043656 0.615088 0.019 Uiso 1 1 calc R U . . .
C23 C 0.72541(14) -0.07167(10) 0.57415(8) 0.0190(3) Uani 1 1 d . . . . .
H23 H 0.787860 -0.111849 0.558228 0.023 Uiso 1 1 calc R U . . .
C24 C 0.60037(14) -0.10527(10) 0.56372(8) 0.0196(3) Uani 1 1 d . . . . .
H24 H 0.577494 -0.168602 0.541294 0.024 Uiso 1 1 calc R U . . .
C25 C 0.50836(14) -0.04616(10) 0.58612(8) 0.0189(3) Uani 1 1 d . . . . .
H25 H 0.422611 -0.069109 0.578619 0.023 Uiso 1 1 calc R U . . .
C26 C 0.54172(13) 0.04634(9) 0.61942(8) 0.0156(2) Uani 1 1 d . . . . .
H26 H 0.478491 0.086624 0.634123 0.019 Uiso 1 1 calc R U . . .
C31 C 0.63864(12) 0.26424(9) 0.59463(7) 0.0137(2) Uani 1 1 d . . . . .
C32 C 0.68524(13) 0.24187(10) 0.52607(8) 0.0178(3) Uani 1 1 d . . . . .
H32 H 0.746210 0.194878 0.523172 0.021 Uiso 1 1 calc R U . . .
C33 C 0.64272(16) 0.28808(11) 0.46214(9) 0.0250(3) Uani 1 1 d . . . . .
H33 H 0.676503 0.273986 0.416361 0.030 Uiso 1 1 calc R U . . .
C34 C 0.55117(18) 0.35458(11) 0.46544(9) 0.0294(3) Uani 1 1 d . . . . .
H34 H 0.521971 0.386109 0.421842 0.035 Uiso 1 1 calc R U . . .
C35 C 0.50190(16) 0.37531(11) 0.53241(9) 0.0265(3) Uani 1 1 d . . . . .
H35 H 0.437621 0.419972 0.533892 0.032 Uiso 1 1 calc R U . . .
C36 C 0.54595(14) 0.33114(10) 0.59748(8) 0.0181(3) Uani 1 1 d . . . . .
H36 H 0.513081 0.346481 0.643489 0.022 Uiso 1 1 calc R U . . .
C41 C 0.87755(12) 0.21956(9) 0.68998(8) 0.0141(2) Uani 1 1 d . . . . .
C42 C 0.93312(13) 0.28868(10) 0.65867(8) 0.0182(3) Uani 1 1 d . . . . .
H42 H 0.880622 0.327085 0.626967 0.022 Uiso 1 1 calc R U . . .
C43 C 1.06568(14) 0.30147(11) 0.67386(9) 0.0250(3) Uani 1 1 d . . . . .
H43 H 1.103044 0.348133 0.651861 0.030 Uiso 1 1 calc R U . . .
C44 C 1.14329(14) 0.24673(12) 0.72073(10) 0.0272(3) Uani 1 1 d . . . . .
H44 H 1.233510 0.255859 0.730937 0.033 Uiso 1 1 calc R U . . .
C45 C 1.08848(14) 0.17835(11) 0.75277(10) 0.0255(3) Uani 1 1 d . . . . .
H45 H 1.141187 0.140982 0.785378 0.031 Uiso 1 1 calc R U . . .
C46 C 0.95662(13) 0.16474(10) 0.73704(9) 0.0196(3) Uani 1 1 d . . . . .
H46 H 0.919734 0.117455 0.758619 0.024 Uiso 1 1 calc R U . . .
B B 0.09037(15) 0.79781(11) 0.77776(9) 0.0161(3) Uani 1 1 d . . . . .
C11B C -0.05385(13) 0.77795(9) 0.79281(8) 0.0168(3) Uani 1 1 d . . . . .
C12B C -0.16762(14) 0.78027(10) 0.73690(8) 0.0186(3) Uani 1 1 d . . . . .
H12H H -0.162520 0.792353 0.686171 0.022 Uiso 1 1 calc R U . . .
C13B C -0.28801(14) 0.76560(10) 0.75262(9) 0.0228(3) Uani 1 1 d . . . . .
H13B H -0.362335 0.767110 0.712643 0.027 Uiso 1 1 calc R U . . .
C14B C -0.29986(15) 0.74885(11) 0.82614(10) 0.0254(3) Uani 1 1 d . . . . .
H14B H -0.381641 0.739300 0.837162 0.030 Uiso 1 1 calc R U . . .
C15B C -0.18947(16) 0.74631(11) 0.88341(9) 0.0274(3) Uani 1 1 d . . . . .
H15B H -0.195560 0.735307 0.934262 0.033 Uiso 1 1 calc R U . . .
C16B C -0.06991(15) 0.75986(11) 0.86648(9) 0.0235(3) Uani 1 1 d . . . . .
H16B H 0.004015 0.756753 0.906404 0.028 Uiso 1 1 calc R U . . .
C21B C 0.16686(13) 0.87435(9) 0.85224(8) 0.0165(3) Uani 1 1 d . . . . .
C22B C 0.10578(14) 0.95321(11) 0.88188(9) 0.0229(3) Uani 1 1 d . . . . .
H22B H 0.020005 0.962260 0.857274 0.027 Uiso 1 1 calc R U . . .
C23B C 0.16527(15) 1.01857(11) 0.94559(9) 0.0250(3) Uani 1 1 d . . . . .
H23B H 0.120210 1.070889 0.963238 0.030 Uiso 1 1 calc R U . . .
C24B C 0.29040(14) 1.00738(11) 0.98338(9) 0.0217(3) Uani 1 1 d . . . . .
H24B H 0.331347 1.051245 1.027252 0.026 Uiso 1 1 calc R U . . .
C25B C 0.35434(14) 0.93096(10) 0.95581(8) 0.0202(3) Uani 1 1 d . . . . .
H25B H 0.440014 0.922332 0.980867 0.024 Uiso 1 1 calc R U . . .
C26B C 0.29344(13) 0.86647(10) 0.89133(8) 0.0177(3) Uani 1 1 d . . . . .
H26B H 0.339849 0.815170 0.873271 0.021 Uiso 1 1 calc R U . . .
C31B C 0.08073(13) 0.83742(10) 0.69415(8) 0.0175(3) Uani 1 1 d . . . . .
C32B C 0.03593(15) 0.77714(11) 0.62278(9) 0.0226(3) Uani 1 1 d . . . . .
H32B H 0.011145 0.714267 0.624443 0.027 Uiso 1 1 calc R U . . .
C33B C 0.02660(16) 0.80611(12) 0.55010(9) 0.0279(3) Uani 1 1 d . . . . .
H33B H -0.004961 0.763518 0.503438 0.033 Uiso 1 1 calc R U . . .
C34B C 0.06337(16) 0.89709(13) 0.54586(10) 0.0313(4) Uani 1 1 d . . . . .
H34B H 0.057367 0.917269 0.496434 0.038 Uiso 1 1 calc R U . . .
C35B C 0.10891(16) 0.95822(13) 0.61436(11) 0.0305(4) Uani 1 1 d . . . . .
H35B H 0.134916 1.020627 0.612046 0.037 Uiso 1 1 calc R U . . .
C36B C 0.11681(14) 0.92846(11) 0.68709(9) 0.0234(3) Uani 1 1 d . . . . .
H36B H 0.147864 0.971775 0.733382 0.028 Uiso 1 1 calc R U . . .
C41B C 0.16912(14) 0.70054(10) 0.76995(8) 0.0183(3) Uani 1 1 d . . . . .
C42B C 0.28197(15) 0.69889(11) 0.74083(9) 0.0243(3) Uani 1 1 d . . . . .
H42B H 0.314193 0.755714 0.729653 0.029 Uiso 1 1 calc R U . . .
C43B C 0.34834(16) 0.61780(12) 0.72771(10) 0.0298(3) Uani 1 1 d . . . . .
H43B H 0.424342 0.620226 0.708302 0.036 Uiso 1 1 calc R U . . .
C44B C 0.30355(17) 0.53315(12) 0.74297(10) 0.0329(4) Uani 1 1 d . . . . .
H44B H 0.346398 0.476992 0.732370 0.039 Uiso 1 1 calc R U . . .
C45B C 0.19564(17) 0.53261(11) 0.77381(12) 0.0345(4) Uani 1 1 d . . . . .
H45B H 0.165232 0.475756 0.785961 0.041 Uiso 1 1 calc R U . . .
C46B C 0.13029(15) 0.61476(11) 0.78746(10) 0.0260(3) Uani 1 1 d . . . . .
H46B H 0.056886 0.612220 0.809412 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CT1 C3 1.2169(14) . ?
CT1 C4 1.2193(14) . ?
CT1 C2 1.2219(13) . ?
CT1 C1 1.2225(14) . ?
CT1 C5 1.2249(13) . ?
CT1 Ru 1.91389(17) . ?
CT2 O2 0.7051(9) . ?
CT2 O1 0.7052(9) . ?
CT2 Ru 1.90418(17) . ?
Ru O1 2.0207(9) . ?
Ru O2 2.0404(9) . ?
Ru C5 2.2325(13) . ?
Ru C1 2.2428(13) . ?
Ru C4 2.2636(13) . ?
Ru P1 2.2939(4) . ?
Ru C2 2.3025(13) . ?
Ru C3 2.3092(13) . ?
Ru P2 2.3727(4) . ?
O1 O2 1.4104(13) . ?
C1 C2 1.4369(18) . ?
C1 C5 1.4482(18) . ?
C1 C6 1.4947(19) . ?
C2 C3 1.4282(19) . ?
C2 C7 1.4988(18) . ?
C3 C4 1.4354(18) . ?
C3 C8 1.4953(19) . ?
C4 C5 1.4289(19) . ?
C4 C9 1.4949(19) . ?
C5 C10 1.5014(18) . ?
P1 O11 1.5778(10) . ?
P1 O13 1.5805(10) . ?
P1 O12 1.5978(10) . ?
O11 C11C 1.459(4) . ?
O11 C11A 1.470(4) . ?
O12 C13 1.4499(17) . ?
O13 C15 1.4350(19) . ?
C11A C12A 1.276(7) . ?
C11C C12C 1.390(7) . ?
C13 C14 1.498(2) . ?
C15 C16 1.504(2) . ?
P2 C21 1.8270(13) . ?
P2 C41 1.8290(13) . ?
P2 C31 1.8325(13) . ?
C21 C22 1.3973(18) . ?
C21 C26 1.4006(18) . ?
C22 C23 1.3947(19) . ?
C23 C24 1.387(2) . ?
C24 C25 1.392(2) . ?
C25 C26 1.3894(19) . ?
C31 C36 1.3957(19) . ?
C31 C32 1.4009(19) . ?
C32 C33 1.392(2) . ?
C33 C34 1.384(2) . ?
C34 C35 1.389(2) . ?
C35 C36 1.394(2) . ?
C41 C46 1.3949(19) . ?
C41 C42 1.3950(19) . ?
C42 C43 1.395(2) . ?
C43 C44 1.385(2) . ?
C44 C45 1.390(2) . ?
C45 C46 1.388(2) . ?
B C31B 1.644(2) . ?
B C41B 1.649(2) . ?
B C21B 1.652(2) . ?
B C11B 1.652(2) . ?
C11B C12B 1.4030(19) . ?
C11B C16B 1.409(2) . ?
C12B C13B 1.396(2) . ?
C13B C14B 1.386(2) . ?
C14B C15B 1.391(2) . ?
C15B C16B 1.394(2) . ?
C21B C26B 1.4012(19) . ?
C21B C22B 1.408(2) . ?
C22B C23B 1.393(2) . ?
C23B C24B 1.390(2) . ?
C24B C25B 1.386(2) . ?
C25B C26B 1.399(2) . ?
C31B C36B 1.397(2) . ?
C31B C32B 1.412(2) . ?
C32B C33B 1.392(2) . ?
C33B C34B 1.385(3) . ?
C34B C35B 1.383(3) . ?
C35B C36B 1.400(2) . ?
C41B C46B 1.400(2) . ?
C41B C42B 1.409(2) . ?
C42B C43B 1.392(2) . ?
C43B C44B 1.392(3) . ?
C44B C45B 1.378(3) . ?
C45B C46B 1.400(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 CT1 C4 72.20(9) . . ?
C3 CT1 C2 71.69(9) . . ?
C4 CT1 C2 143.89(9) . . ?
C3 CT1 C1 143.69(9) . . ?
C4 CT1 C1 144.11(9) . . ?
C2 CT1 C1 72.01(9) . . ?
C3 CT1 C5 143.74(9) . . ?
C4 CT1 C5 71.55(9) . . ?
C2 CT1 C5 144.56(9) . . ?
C1 CT1 C5 72.56(9) . . ?
C3 CT1 Ru 92.32(6) . . ?
C4 CT1 Ru 89.68(6) . . ?
C2 CT1 Ru 91.78(6) . . ?
C1 CT1 Ru 88.44(6) . . ?
C5 CT1 Ru 87.81(6) . . ?
O2 CT2 O1 179.99(16) . . ?
O2 CT2 Ru 90.85(8) . . ?
O1 CT2 Ru 89.14(7) . . ?
CT2 Ru CT1 120.186(7) . . ?
CT2 Ru O1 20.42(3) . . ?
CT1 Ru O1 115.45(3) . . ?
CT2 Ru O2 20.22(3) . . ?
CT1 Ru O2 120.85(3) . . ?
O1 Ru O2 40.64(4) . . ?
CT2 Ru C5 122.04(4) . . ?
CT1 Ru C5 33.25(3) . . ?
O1 Ru C5 130.54(5) . . ?
O2 Ru C5 110.28(4) . . ?
CT2 Ru C1 153.06(4) . . ?
CT1 Ru C1 33.02(4) . . ?
O1 Ru C1 145.77(5) . . ?
O2 Ru C1 147.68(4) . . ?
C5 Ru C1 37.76(5) . . ?
CT2 Ru C4 91.62(4) . . ?
CT1 Ru C4 32.59(3) . . ?
O1 Ru C4 94.53(5) . . ?
O2 Ru C4 88.54(5) . . ?
C5 Ru C4 37.05(5) . . ?
C1 Ru C4 62.06(5) . . ?
CT2 Ru P1 101.844(11) . . ?
CT1 Ru P1 119.988(10) . . ?
O1 Ru P1 117.58(3) . . ?
O2 Ru P1 85.67(3) . . ?
C5 Ru P1 89.12(4) . . ?
C1 Ru P1 96.09(4) . . ?
C4 Ru P1 117.87(4) . . ?
CT2 Ru C2 126.74(4) . . ?
CT1 Ru C2 32.03(3) . . ?
O1 Ru C2 111.12(4) . . ?
O2 Ru C2 139.43(4) . . ?
C5 Ru C2 61.83(5) . . ?
C1 Ru C2 36.83(5) . . ?
C4 Ru C2 61.10(5) . . ?
P1 Ru C2 131.01(4) . . ?
CT2 Ru C3 94.60(4) . . ?
CT1 Ru C3 31.77(3) . . ?
O1 Ru C3 84.99(4) . . ?
O2 Ru C3 103.67(5) . . ?
C5 Ru C3 61.43(5) . . ?
C1 Ru C3 61.20(5) . . ?
C4 Ru C3 36.57(5) . . ?
P1 Ru C3 150.55(3) . . ?
C2 Ru C3 36.08(5) . . ?
CT2 Ru P2 92.111(10) . . ?
CT1 Ru P2 129.297(10) . . ?
O1 Ru P2 81.03(3) . . ?
O2 Ru P2 102.90(3) . . ?
C5 Ru P2 145.79(4) . . ?
C1 Ru P2 109.41(4) . . ?
C4 Ru P2 155.25(4) . . ?
P1 Ru P2 85.207(12) . . ?
C2 Ru P2 97.63(3) . . ?
C3 Ru P2 118.70(3) . . ?
CT2 O1 O2 0.00(8) . . ?
CT2 O1 Ru 70.43(7) . . ?
O2 O1 Ru 70.43(5) . . ?
CT2 O2 O1 0.00(8) . . ?
CT2 O2 Ru 68.93(7) . . ?
O1 O2 Ru 68.93(5) . . ?
CT1 C1 C2 53.98(8) . . ?
CT1 C1 C5 53.79(8) . . ?
C2 C1 C5 107.77(12) . . ?
CT1 C1 C6 166.48(12) . . ?
C2 C1 C6 125.25(12) . . ?
C5 C1 C6 124.55(12) . . ?
CT1 C1 Ru 58.54(5) . . ?
C2 C1 Ru 73.84(7) . . ?
C5 C1 Ru 70.73(7) . . ?
C6 C1 Ru 134.94(10) . . ?
CT1 C2 C3 53.99(8) . . ?
CT1 C2 C1 54.02(8) . . ?
C3 C2 C1 108.01(12) . . ?
CT1 C2 C7 170.96(12) . . ?
C3 C2 C7 125.43(12) . . ?
C1 C2 C7 125.58(12) . . ?
CT1 C2 Ru 56.18(5) . . ?
C3 C2 Ru 72.22(7) . . ?
C1 C2 Ru 69.33(7) . . ?
C7 C2 Ru 132.85(9) . . ?
CT1 C3 C2 54.32(8) . . ?
CT1 C3 C4 53.98(8) . . ?
C2 C3 C4 108.30(12) . . ?
CT1 C3 C8 177.67(12) . . ?
C2 C3 C8 127.17(12) . . ?
C4 C3 C8 124.49(13) . . ?
CT1 C3 Ru 55.91(5) . . ?
C2 C3 Ru 71.70(7) . . ?
C4 C3 Ru 69.99(7) . . ?
C8 C3 Ru 125.82(9) . . ?
CT1 C4 C5 54.40(8) . . ?
CT1 C4 C3 53.82(8) . . ?
C5 C4 C3 108.23(12) . . ?
CT1 C4 C9 177.57(13) . . ?
C5 C4 C9 127.00(12) . . ?
C3 C4 C9 124.71(13) . . ?
CT1 C4 Ru 57.72(5) . . ?
C5 C4 Ru 70.29(7) . . ?
C3 C4 Ru 73.44(7) . . ?
C9 C4 Ru 124.28(10) . . ?
CT1 C5 C4 54.05(8) . . ?
CT1 C5 C1 53.64(7) . . ?
C4 C5 C1 107.69(11) . . ?
CT1 C5 C10 171.15(12) . . ?
C4 C5 C10 126.52(12) . . ?
C1 C5 C10 124.89(12) . . ?
CT1 C5 Ru 58.95(5) . . ?
C4 C5 Ru 72.66(7) . . ?
C1 C5 Ru 71.51(7) . . ?
C10 C5 Ru 129.83(9) . . ?
O11 P1 O13 108.56(6) . . ?
O11 P1 O12 104.86(5) . . ?
O13 P1 O12 99.89(5) . . ?
O11 P1 Ru 112.48(4) . . ?
O13 P1 Ru 113.44(4) . . ?
O12 P1 Ru 116.51(4) . . ?
C11C O11 C11A 26.63(16) . . ?
C11C O11 P1 127.91(16) . . ?
C11A O11 P1 127.70(16) . . ?
C13 O12 P1 120.78(9) . . ?
C15 O13 P1 124.22(10) . . ?
C12A C11A O11 120.2(4) . . ?
C12C C11C O11 116.3(3) . . ?
O12 C13 C14 108.56(12) . . ?
O13 C15 C16 108.42(15) . . ?
C21 P2 C41 105.55(6) . . ?
C21 P2 C31 101.29(6) . . ?
C41 P2 C31 104.22(6) . . ?
C21 P2 Ru 110.79(4) . . ?
C41 P2 Ru 115.36(4) . . ?
C31 P2 Ru 118.05(4) . . ?
C22 C21 C26 119.27(12) . . ?
C22 C21 P2 123.20(10) . . ?
C26 C21 P2 117.53(10) . . ?
C23 C22 C21 120.16(13) . . ?
C24 C23 C22 120.18(13) . . ?
C23 C24 C25 119.99(13) . . ?
C26 C25 C24 120.13(13) . . ?
C25 C26 C21 120.25(12) . . ?
C36 C31 C32 119.44(12) . . ?
C36 C31 P2 123.49(10) . . ?
C32 C31 P2 117.07(10) . . ?
C33 C32 C31 120.39(14) . . ?
C34 C33 C32 119.86(14) . . ?
C33 C34 C35 120.08(14) . . ?
C34 C35 C36 120.57(15) . . ?
C35 C36 C31 119.60(13) . . ?
C46 C41 C42 118.88(12) . . ?
C46 C41 P2 118.43(10) . . ?
C42 C41 P2 122.59(11) . . ?
C43 C42 C41 120.07(14) . . ?
C44 C43 C42 120.57(14) . . ?
C43 C44 C45 119.65(14) . . ?
C46 C45 C44 119.91(15) . . ?
C45 C46 C41 120.91(14) . . ?
C31B B C41B 105.55(11) . . ?
C31B B C21B 111.31(11) . . ?
C41B B C21B 110.55(11) . . ?
C31B B C11B 110.39(11) . . ?
C41B B C11B 111.53(11) . . ?
C21B B C11B 107.55(11) . . ?
C12B C11B C16B 114.96(13) . . ?
C12B C11B B 124.57(12) . . ?
C16B C11B B 120.45(12) . . ?
C13B C12B C11B 122.83(14) . . ?
C14B C13B C12B 120.48(14) . . ?
C13B C14B C15B 118.58(14) . . ?
C14B C15B C16B 120.25(15) . . ?
C15B C16B C11B 122.91(14) . . ?
C26B C21B C22B 114.95(13) . . ?
C26B C21B B 124.12(12) . . ?
C22B C21B B 120.92(12) . . ?
C23B C22B C21B 123.06(14) . . ?
C24B C23B C22B 120.12(14) . . ?
C25B C24B C23B 118.70(14) . . ?
C24B C25B C26B 120.39(13) . . ?
C25B C26B C21B 122.77(13) . . ?
C36B C31B C32B 115.43(13) . . ?
C36B C31B B 124.69(13) . . ?
C32B C31B B 119.87(12) . . ?
C33B C32B C31B 122.67(15) . . ?
C34B C33B C32B 119.94(16) . . ?
C35B C34B C33B 119.27(14) . . ?
C34B C35B C36B 120.23(16) . . ?
C31B C36B C35B 122.45(15) . . ?
C46B C41B C42B 115.02(14) . . ?
C46B C41B B 124.95(13) . . ?
C42B C41B B 119.99(13) . . ?
C43B C42B C41B 122.99(15) . . ?
C42B C43B C44B 120.10(16) . . ?
C45B C44B C43B 118.53(15) . . ?
C44B C45B C46B 120.85(16) . . ?
C45B C46B C41B 122.43(16) . . ?

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
Ru CT2 O1 O2 35(89) . . . . ?
Ru CT2 O2 O1 -35(89) . . . . ?
Ru O1 O2 CT2 145(100) . . . . ?
CT2 O1 O2 Ru -145(100) . . . . ?
C3 CT1 C1 C2 -0.58(16) . . . . ?
C4 CT1 C1 C2 -179.69(14) . . . . ?
C5 CT1 C1 C2 179.43(10) . . . . ?
Ru CT1 C1 C2 -92.38(7) . . . . ?
C3 CT1 C1 C5 179.99(14) . . . . ?
C4 CT1 C1 C5 0.88(16) . . . . ?
C2 CT1 C1 C5 -179.43(10) . . . . ?
Ru CT1 C1 C5 88.19(7) . . . . ?
C3 CT1 C1 C6 -92.2(6) . . . . ?
C4 CT1 C1 C6 88.7(6) . . . . ?
C2 CT1 C1 C6 -91.6(5) . . . . ?
C5 CT1 C1 C6 87.8(5) . . . . ?
Ru CT1 C1 C6 176.0(5) . . . . ?
C3 CT1 C1 Ru 91.80(13) . . . . ?
C4 CT1 C1 Ru -87.31(13) . . . . ?
C2 CT1 C1 Ru 92.38(7) . . . . ?
C5 CT1 C1 Ru -88.19(7) . . . . ?
C4 CT1 C2 C3 0.05(16) . . . . ?
C1 CT1 C2 C3 -179.64(10) . . . . ?
C5 CT1 C2 C3 179.42(14) . . . . ?
Ru CT1 C2 C3 -91.85(7) . . . . ?
C3 CT1 C2 C1 179.64(10) . . . . ?
C4 CT1 C2 C1 179.69(14) . . . . ?
C5 CT1 C2 C1 -0.94(16) . . . . ?
Ru CT1 C2 C1 87.78(7) . . . . ?
C3 CT1 C2 Ru 91.85(7) . . . . ?
C4 CT1 C2 Ru 91.91(13) . . . . ?
C1 CT1 C2 Ru -87.78(7) . . . . ?
C5 CT1 C2 Ru -88.72(13) . . . . ?
C5 C1 C2 CT1 0.48(8) . . . . ?
C6 C1 C2 CT1 163.37(15) . . . . ?
Ru C1 C2 CT1 -62.54(5) . . . . ?
CT1 C1 C2 C3 0.31(8) . . . . ?
C5 C1 C2 C3 0.79(14) . . . . ?
C6 C1 C2 C3 163.68(13) . . . . ?
Ru C1 C2 C3 -62.23(9) . . . . ?
CT1 C1 C2 C7 -168.86(15) . . . . ?
C5 C1 C2 C7 -168.38(12) . . . . ?
C6 C1 C2 C7 -5.5(2) . . . . ?
Ru C1 C2 C7 128.60(13) . . . . ?
CT1 C1 C2 Ru 62.54(5) . . . . ?
C5 C1 C2 Ru 63.02(9) . . . . ?
C6 C1 C2 Ru -134.09(14) . . . . ?
C4 CT1 C3 C2 -179.97(10) . . . . ?
C1 CT1 C3 C2 0.58(16) . . . . ?
C5 CT1 C3 C2 -179.44(13) . . . . ?
Ru CT1 C3 C2 91.11(7) . . . . ?
C2 CT1 C3 C4 179.97(10) . . . . ?
C1 CT1 C3 C4 -179.45(14) . . . . ?
C5 CT1 C3 C4 0.53(16) . . . . ?
Ru CT1 C3 C4 -88.92(7) . . . . ?
C4 CT1 C3 Ru 88.92(7) . . . . ?
C2 CT1 C3 Ru -91.11(7) . . . . ?
C1 CT1 C3 Ru -90.53(13) . . . . ?
C5 CT1 C3 Ru 89.45(13) . . . . ?
C1 C2 C3 CT1 -0.31(8) . . . . ?
C7 C2 C3 CT1 168.88(15) . . . . ?
Ru C2 C3 CT1 -60.70(5) . . . . ?
CT1 C2 C3 C4 -0.03(8) . . . . ?
C1 C2 C3 C4 -0.34(15) . . . . ?
C7 C2 C3 C4 168.86(12) . . . . ?
Ru C2 C3 C4 -60.73(9) . . . . ?
CT1 C2 C3 C8 -177.78(16) . . . . ?
C1 C2 C3 C8 -178.09(13) . . . . ?
C7 C2 C3 C8 -8.9(2) . . . . ?
Ru C2 C3 C8 121.52(14) . . . . ?
CT1 C2 C3 Ru 60.70(5) . . . . ?
C1 C2 C3 Ru 60.39(9) . . . . ?
C7 C2 C3 Ru -130.42(13) . . . . ?
C3 CT1 C4 C5 179.67(10) . . . . ?
C2 CT1 C4 C5 179.62(14) . . . . ?
C1 CT1 C4 C5 -0.89(16) . . . . ?
Ru CT1 C4 C5 -87.79(7) . . . . ?
C2 CT1 C4 C3 -0.05(16) . . . . ?
C1 CT1 C4 C3 179.44(14) . . . . ?
C5 CT1 C4 C3 -179.67(10) . . . . ?
Ru CT1 C4 C3 92.54(7) . . . . ?
C3 CT1 C4 Ru -92.54(7) . . . . ?
C2 CT1 C4 Ru -92.59(13) . . . . ?
C1 CT1 C4 Ru 86.91(13) . . . . ?
C5 CT1 C4 Ru 87.79(7) . . . . ?
C2 C3 C4 CT1 0.03(8) . . . . ?
C8 C3 C4 CT1 177.85(15) . . . . ?
Ru C3 C4 CT1 -61.79(5) . . . . ?
CT1 C3 C4 C5 -0.28(8) . . . . ?
C2 C3 C4 C5 -0.26(15) . . . . ?
C8 C3 C4 C5 177.57(12) . . . . ?
Ru C3 C4 C5 -62.07(9) . . . . ?
CT1 C3 C4 C9 -177.62(15) . . . . ?
C2 C3 C4 C9 -177.59(13) . . . . ?
C8 C3 C4 C9 0.2(2) . . . . ?
Ru C3 C4 C9 120.59(14) . . . . ?
CT1 C3 C4 Ru 61.79(5) . . . . ?
C2 C3 C4 Ru 61.81(9) . . . . ?
C8 C3 C4 Ru -120.36(13) . . . . ?
C3 CT1 C5 C4 -0.53(16) . . . . ?
C2 CT1 C5 C4 -179.61(14) . . . . ?
C1 CT1 C5 C4 179.45(10) . . . . ?
Ru CT1 C5 C4 90.40(7) . . . . ?
C3 CT1 C5 C1 -179.99(14) . . . . ?
C4 CT1 C5 C1 -179.45(10) . . . . ?
C2 CT1 C5 C1 0.94(16) . . . . ?
Ru CT1 C5 C1 -89.06(7) . . . . ?
C3 CT1 C5 Ru -90.93(13) . . . . ?
C4 CT1 C5 Ru -90.40(7) . . . . ?
C2 CT1 C5 Ru 89.99(13) . . . . ?
C1 CT1 C5 Ru 89.06(7) . . . . ?
C3 C4 C5 CT1 0.28(8) . . . . ?
C9 C4 C5 CT1 177.54(16) . . . . ?
Ru C4 C5 CT1 -63.82(5) . . . . ?
CT1 C4 C5 C1 0.46(8) . . . . ?
C3 C4 C5 C1 0.74(15) . . . . ?
C9 C4 C5 C1 178.00(13) . . . . ?
Ru C4 C5 C1 -63.36(9) . . . . ?
CT1 C4 C5 C10 -169.04(15) . . . . ?
C3 C4 C5 C10 -168.76(12) . . . . ?
C9 C4 C5 C10 8.5(2) . . . . ?
Ru C4 C5 C10 127.13(14) . . . . ?
CT1 C4 C5 Ru 63.82(5) . . . . ?
C3 C4 C5 Ru 64.11(9) . . . . ?
C9 C4 C5 Ru -118.63(14) . . . . ?
C2 C1 C5 CT1 -0.48(8) . . . . ?
C6 C1 C5 CT1 -163.52(15) . . . . ?
Ru C1 C5 CT1 64.58(5) . . . . ?
CT1 C1 C5 C4 -0.46(8) . . . . ?
C2 C1 C5 C4 -0.95(15) . . . . ?
C6 C1 C5 C4 -163.98(13) . . . . ?
Ru C1 C5 C4 64.12(9) . . . . ?
CT1 C1 C5 C10 169.26(15) . . . . ?
C2 C1 C5 C10 168.77(12) . . . . ?
C6 C1 C5 C10 5.7(2) . . . . ?
Ru C1 C5 C10 -126.16(13) . . . . ?
CT1 C1 C5 Ru -64.58(5) . . . . ?
C2 C1 C5 Ru -65.06(9) . . . . ?
C6 C1 C5 Ru 131.90(13) . . . . ?
O13 P1 O11 C11C -87.0(4) . . . . ?
O12 P1 O11 C11C 19.1(4) . . . . ?
Ru P1 O11 C11C 146.7(4) . . . . ?
O13 P1 O11 C11A -53.1(4) . . . . ?
O12 P1 O11 C11A 53.0(4) . . . . ?
Ru P1 O11 C11A -179.4(4) . . . . ?
O11 P1 O12 C13 66.80(12) . . . . ?
O13 P1 O12 C13 179.17(12) . . . . ?
Ru P1 O12 C13 -58.27(12) . . . . ?
O11 P1 O13 C15 60.69(17) . . . . ?
O12 P1 O13 C15 -48.77(17) . . . . ?
Ru P1 O13 C15 -173.49(15) . . . . ?
C11C O11 C11A C12A -86.0(7) . . . . ?
P1 O11 C11A C12A 173.0(3) . . . . ?
C11A O11 C11C C12C 79.2(6) . . . . ?
P1 O11 C11C C12C 179.4(4) . . . . ?
P1 O12 C13 C14 179.78(10) . . . . ?
P1 O13 C15 C16 175.93(14) . . . . ?
C41 P2 C21 C22 -4.85(13) . . . . ?
C31 P2 C21 C22 103.55(12) . . . . ?
Ru P2 C21 C22 -130.39(10) . . . . ?
C41 P2 C21 C26 175.73(10) . . . . ?
C31 P2 C21 C26 -75.87(11) . . . . ?
Ru P2 C21 C26 50.19(11) . . . . ?
C26 C21 C22 C23 -1.0(2) . . . . ?
P2 C21 C22 C23 179.63(10) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 C25 0.8(2) . . . . ?
C23 C24 C25 C26 -0.4(2) . . . . ?
C24 C25 C26 C21 -0.6(2) . . . . ?
C22 C21 C26 C25 1.3(2) . . . . ?
P2 C21 C26 C25 -179.22(11) . . . . ?
C21 P2 C31 C36 122.78(12) . . . . ?
C41 P2 C31 C36 -127.79(12) . . . . ?
Ru P2 C31 C36 1.68(13) . . . . ?
C21 P2 C31 C32 -57.15(11) . . . . ?
C41 P2 C31 C32 52.27(11) . . . . ?
Ru P2 C31 C32 -178.25(9) . . . . ?
C36 C31 C32 C33 2.1(2) . . . . ?
P2 C31 C32 C33 -177.95(11) . . . . ?
C31 C32 C33 C34 -1.9(2) . . . . ?
C32 C33 C34 C35 0.1(2) . . . . ?
C33 C34 C35 C36 1.5(3) . . . . ?
C34 C35 C36 C31 -1.2(2) . . . . ?
C32 C31 C36 C35 -0.6(2) . . . . ?
P2 C31 C36 C35 179.50(11) . . . . ?
C21 P2 C41 C46 -60.35(12) . . . . ?
C31 P2 C41 C46 -166.62(11) . . . . ?
Ru P2 C41 C46 62.31(11) . . . . ?
C21 P2 C41 C42 123.38(11) . . . . ?
C31 P2 C41 C42 17.11(13) . . . . ?
Ru P2 C41 C42 -113.96(11) . . . . ?
C46 C41 C42 C43 0.7(2) . . . . ?
P2 C41 C42 C43 176.94(11) . . . . ?
C41 C42 C43 C44 -0.8(2) . . . . ?
C42 C43 C44 C45 0.1(2) . . . . ?
C43 C44 C45 C46 0.6(2) . . . . ?
C44 C45 C46 C41 -0.7(2) . . . . ?
C42 C41 C46 C45 0.0(2) . . . . ?
P2 C41 C46 C45 -176.38(11) . . . . ?
C31B B C11B C12B 9.33(18) . . . . ?
C41B B C11B C12B -107.68(15) . . . . ?
C21B B C11B C12B 130.95(13) . . . . ?
C31B B C11B C16B -168.60(13) . . . . ?
C41B B C11B C16B 74.39(16) . . . . ?
C21B B C11B C16B -46.98(17) . . . . ?
C16B C11B C12B C13B -0.2(2) . . . . ?
B C11B C12B C13B -178.19(13) . . . . ?
C11B C12B C13B C14B 0.8(2) . . . . ?
C12B C13B C14B C15B -0.5(2) . . . . ?
C13B C14B C15B C16B -0.4(2) . . . . ?
C14B C15B C16B C11B 1.0(2) . . . . ?
C12B C11B C16B C15B -0.7(2) . . . . ?
B C11B C16B C15B 177.39(14) . . . . ?
C31B B C21B C26B -103.34(15) . . . . ?
C41B B C21B C26B 13.64(18) . . . . ?
C11B B C21B C26B 135.62(13) . . . . ?
C31B B C21B C22B 77.71(16) . . . . ?
C41B B C21B C22B -165.32(13) . . . . ?
C11B B C21B C22B -43.34(17) . . . . ?
C26B C21B C22B C23B -0.5(2) . . . . ?
B C21B C22B C23B 178.56(14) . . . . ?
C21B C22B C23B C24B -0.4(3) . . . . ?
C22B C23B C24B C25B 0.7(2) . . . . ?
C23B C24B C25B C26B -0.2(2) . . . . ?
C24B C25B C26B C21B -0.8(2) . . . . ?
C22B C21B C26B C25B 1.1(2) . . . . ?
B C21B C26B C25B -177.95(13) . . . . ?
C41B B C31B C36B -127.97(14) . . . . ?
C21B B C31B C36B -7.99(19) . . . . ?
C11B B C31B C36B 111.38(15) . . . . ?
C41B B C31B C32B 50.59(16) . . . . ?
C21B B C31B C32B 170.57(12) . . . . ?
C11B B C31B C32B -70.07(16) . . . . ?
C36B C31B C32B C33B -0.7(2) . . . . ?
B C31B C32B C33B -179.41(14) . . . . ?
C31B C32B C33B C34B 0.7(2) . . . . ?
C32B C33B C34B C35B -0.1(2) . . . . ?
C33B C34B C35B C36B -0.4(2) . . . . ?
C32B C31B C36B C35B 0.2(2) . . . . ?
B C31B C36B C35B 178.78(14) . . . . ?
C34B C35B C36B C31B 0.4(2) . . . . ?
C31B B C41B C46B -130.65(14) . . . . ?
C21B B C41B C46B 108.88(16) . . . . ?
C11B B C41B C46B -10.74(19) . . . . ?
C31B B C41B C42B 46.69(16) . . . . ?
C21B B C41B C42B -73.79(16) . . . . ?
C11B B C41B C42B 166.60(13) . . . . ?
C46B C41B C42B C43B 2.1(2) . . . . ?
B C41B C42B C43B -175.51(14) . . . . ?
C41B C42B C43B C44B 0.4(2) . . . . ?
C42B C43B C44B C45B -2.4(3) . . . . ?
C43B C44B C45B C46B 1.8(3) . . . . ?
C44B C45B C46B C41B 0.8(3) . . . . ?
C42B C41B C46B C45B -2.7(2) . . . . ?
B C41B C46B C45B 174.78(15) . . . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.057



