# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1483798'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H62 P4'
_chemical_formula_weight         522.65

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.854(5)
_cell_length_b                   11.785(5)
_cell_length_c                   24.340(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.241(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3398(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7803
_cell_measurement_theta_min      1.674
_cell_measurement_theta_max      27.523

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.236
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6346
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            29832
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.674
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7803
_reflns_number_gt                6206
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0556P)²+1.0518P] 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         7803
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1082
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
P1 P 0.83122(3) 0.26571(3) 0.84268(2) 0.01440(10) Uani 1 1 d . . . . .
P2 P 0.46921(3) 0.37476(3) 0.80562(2) 0.01281(10) Uani 1 1 d . . . . .
P3 P 0.33931(3) 0.36508(3) 0.86805(2) 0.01252(10) Uani 1 1 d . . . . .
P4 P 0.33397(4) 0.10421(4) 1.00553(2) 0.01685(11) Uani 1 1 d . . . . .
C1 C 0.91693(14) 0.23067(15) 0.78121(7) 0.0218(4) Uani 1 1 d . . . . .
C2 C 0.85015(17) 0.13468(17) 0.75188(9) 0.0329(5) Uani 1 1 d . . . . .
H2A H 0.7771 0.1639 0.7379 0.049 Uiso 1 1 calc R U . . .
H2B H 0.8378 0.0729 0.7779 0.049 Uiso 1 1 calc R U . . .
H2C H 0.8930 0.1061 0.7212 0.049 Uiso 1 1 calc R U . . .
C3 C 0.93697(16) 0.32533(18) 0.73960(8) 0.0313(4) Uani 1 1 d . . . . .
H3A H 0.9722 0.2934 0.7073 0.047 Uiso 1 1 calc R U . . .
H3B H 0.9868 0.3829 0.7565 0.047 Uiso 1 1 calc R U . . .
H3C H 0.8646 0.3602 0.7284 0.047 Uiso 1 1 calc R U . . .
C4 C 1.03176(16) 0.1820(2) 0.80173(9) 0.0359(5) Uani 1 1 d . . . . .
H4A H 1.0703 0.1484 0.7708 0.054 Uiso 1 1 calc R U . . .
H4B H 1.0196 0.1237 0.8296 0.054 Uiso 1 1 calc R U . . .
H4C H 1.0784 0.2431 0.8179 0.054 Uiso 1 1 calc R U . . .
C5 C 0.90021(14) 0.38352(14) 0.88432(7) 0.0183(3) Uani 1 1 d . . . . .
C6 C 0.94785(17) 0.48416(16) 0.85368(8) 0.0310(4) Uani 1 1 d . . . . .
H6A H 0.8911 0.5121 0.8266 0.047 Uiso 1 1 calc R U . . .
H6B H 1.0155 0.4604 0.8348 0.047 Uiso 1 1 calc R U . . .
H6C H 0.9677 0.5448 0.8799 0.047 Uiso 1 1 calc R U . . .
C7 C 0.99328(17) 0.32989(19) 0.92158(9) 0.0370(5) Uani 1 1 d . . . . .
H7A H 1.0569 0.3079 0.8994 0.056 Uiso 1 1 calc R U . . .
H7B H 0.9633 0.2626 0.9396 0.056 Uiso 1 1 calc R U . . .
H7C H 1.0189 0.3850 0.9495 0.056 Uiso 1 1 calc R U . . .
C8 C 0.80891(16) 0.42662(17) 0.92184(8) 0.0290(4) Uani 1 1 d . . . . .
H8A H 0.8426 0.4793 0.9490 0.044 Uiso 1 1 calc R U . . .
H8B H 0.7755 0.3623 0.9409 0.044 Uiso 1 1 calc R U . . .
H8C H 0.7501 0.4659 0.8997 0.044 Uiso 1 1 calc R U . . .
C9 C 0.70561(13) 0.33807(14) 0.80991(7) 0.0163(3) Uani 1 1 d . . . . .
H9A H 0.7129 0.4211 0.8153 0.020 Uiso 1 1 calc R U . . .
H9B H 0.7029 0.3228 0.7699 0.020 Uiso 1 1 calc R U . . .
C10 C 0.59528(13) 0.29693(13) 0.83455(7) 0.0150(3) Uani 1 1 d . . . . .
H10A H 0.6003 0.3075 0.8749 0.018 Uiso 1 1 calc R U . . .
H10B H 0.5859 0.2148 0.8271 0.018 Uiso 1 1 calc R U . . .
C11 C 0.40514(14) 0.27688(14) 0.75164(7) 0.0177(3) Uani 1 1 d . . . . .
C12 C 0.49253(16) 0.26181(17) 0.70725(7) 0.0274(4) Uani 1 1 d . . . . .
H12A H 0.4572 0.2234 0.6753 0.041 Uiso 1 1 calc R U . . .
H12B H 0.5558 0.2160 0.7220 0.041 Uiso 1 1 calc R U . . .
H12C H 0.5204 0.3364 0.6962 0.041 Uiso 1 1 calc R U . . .
C13 C 0.30186(15) 0.33917(15) 0.72656(7) 0.0225(4) Uani 1 1 d . . . . .
H13A H 0.2676 0.2935 0.6967 0.034 Uiso 1 1 calc R U . . .
H13B H 0.3253 0.4127 0.7120 0.034 Uiso 1 1 calc R U . . .
H13C H 0.2467 0.3512 0.7549 0.034 Uiso 1 1 calc R U . . .
C14 C 0.36999(15) 0.16026(14) 0.77314(8) 0.0233(4) Uani 1 1 d . . . . .
H14A H 0.3117 0.1699 0.8002 0.035 Uiso 1 1 calc R U . . .
H14B H 0.4358 0.1223 0.7905 0.035 Uiso 1 1 calc R U . . .
H14C H 0.3400 0.1140 0.7425 0.035 Uiso 1 1 calc R U . . .
C15 C 0.36597(14) 0.50576(13) 0.90302(7) 0.0156(3) Uani 1 1 d . . . . .
C16 C 0.32152(16) 0.59772(14) 0.86328(7) 0.0229(4) Uani 1 1 d . . . . .
H16A H 0.3335 0.6726 0.8800 0.034 Uiso 1 1 calc R U . . .
H16B H 0.2407 0.5860 0.8554 0.034 Uiso 1 1 calc R U . . .
H16C H 0.3620 0.5934 0.8290 0.034 Uiso 1 1 calc R U . . .
C17 C 0.48981(14) 0.52976(14) 0.91899(7) 0.0206(4) Uani 1 1 d . . . . .
H17A H 0.4956 0.6021 0.9388 0.031 Uiso 1 1 calc R U . . .
H17B H 0.5336 0.5340 0.8857 0.031 Uiso 1 1 calc R U . . .
H17C H 0.5196 0.4686 0.9427 0.031 Uiso 1 1 calc R U . . .
C18 C 0.29665(15) 0.50945(14) 0.95477(7) 0.0207(4) Uani 1 1 d . . . . .
H18A H 0.3270 0.4541 0.9815 0.031 Uiso 1 1 calc R U . . .
H18B H 0.2178 0.4909 0.9451 0.031 Uiso 1 1 calc R U . . .
H18C H 0.3009 0.5857 0.9708 0.031 Uiso 1 1 calc R U . . .
C19 C 0.38865(13) 0.25827(13) 0.92036(7) 0.0149(3) Uani 1 1 d . . . . .
H19A H 0.4262 0.1948 0.9017 0.018 Uiso 1 1 calc R U . . .
H19B H 0.4446 0.2939 0.9462 0.018 Uiso 1 1 calc R U . . .
C20 C 0.28957(13) 0.21191(14) 0.95266(7) 0.0169(3) Uani 1 1 d . . . . .
H20A H 0.2336 0.1771 0.9265 0.020 Uiso 1 1 calc R U . . .
H20B H 0.2522 0.2759 0.9710 0.020 Uiso 1 1 calc R U . . .
C21 C 0.28353(15) -0.03236(15) 0.97190(8) 0.0237(4) Uani 1 1 d . . . . .
C22 C 0.34303(17) -0.03756(16) 0.91703(8) 0.0299(4) Uani 1 1 d . . . . .
H22A H 0.3311 -0.1125 0.9003 0.045 Uiso 1 1 calc R U . . .
H22B H 0.4241 -0.0245 0.9236 0.045 Uiso 1 1 calc R U . . .
H22C H 0.3118 0.0210 0.8922 0.045 Uiso 1 1 calc R U . . .
C23 C 0.15631(16) -0.04528(18) 0.96103(9) 0.0347(5) Uani 1 1 d . . . . .
H23A H 0.1271 0.0213 0.9409 0.052 Uiso 1 1 calc R U . . .
H23B H 0.1189 -0.0517 0.9961 0.052 Uiso 1 1 calc R U . . .
H23C H 0.1413 -0.1137 0.9391 0.052 Uiso 1 1 calc R U . . .
C24 C 0.32719(18) -0.13261(15) 1.00736(9) 0.0322(5) Uani 1 1 d . . . . .
H24A H 0.2884 -0.1334 1.0422 0.048 Uiso 1 1 calc R U . . .
H24B H 0.4086 -0.1243 1.0148 0.048 Uiso 1 1 calc R U . . .
H24C H 0.3123 -0.2039 0.9877 0.048 Uiso 1 1 calc R U . . .
C25 C 0.24108(15) 0.14373(15) 1.06417(7) 0.0222(4) Uani 1 1 d . . . . .
C26 C 0.11828(16) 0.17612(19) 1.04942(8) 0.0334(5) Uani 1 1 d . . . . .
H26A H 0.0792 0.1111 1.0322 0.050 Uiso 1 1 calc R U . . .
H26B H 0.1169 0.2401 1.0237 0.050 Uiso 1 1 calc R U . . .
H26C H 0.0803 0.1978 1.0829 0.050 Uiso 1 1 calc R U . . .
C27 C 0.2438(2) 0.04958(17) 1.10733(8) 0.0358(5) Uani 1 1 d . . . . .
H27A H 0.2125 0.0782 1.1414 0.054 Uiso 1 1 calc R U . . .
H27B H 0.3219 0.0250 1.1146 0.054 Uiso 1 1 calc R U . . .
H27C H 0.1985 -0.0149 1.0937 0.054 Uiso 1 1 calc R U . . .
C28 C 0.29932(17) 0.24862(15) 1.09020(8) 0.0273(4) Uani 1 1 d . . . . .
H28A H 0.2572 0.2739 1.1218 0.041 Uiso 1 1 calc R U . . .
H28B H 0.3011 0.3098 1.0630 0.041 Uiso 1 1 calc R U . . .
H28C H 0.3766 0.2289 1.1024 0.041 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
P1 C9 1.8675(17) . ?
P1 C5 1.8865(18) . ?
P1 C1 1.8868(18) . ?
P2 C10 1.8677(17) . ?
P2 C11 1.8856(17) . ?
P2 P3 2.2081(8) . ?
P3 C19 1.8681(16) . ?
P3 C15 1.8847(17) . ?
P4 C20 1.8684(17) . ?
P4 C21 1.8920(19) . ?
P4 C25 1.8945(19) . ?
C1 C3 1.532(3) . ?
C1 C2 1.540(2) . ?
C1 C4 1.542(2) . ?
C5 C6 1.521(2) . ?
C5 C8 1.530(2) . ?
C5 C7 1.536(2) . ?
C9 C10 1.538(2) . ?
C11 C13 1.534(2) . ?
C11 C14 1.534(2) . ?
C11 C12 1.536(2) . ?
C15 C17 1.530(2) . ?
C15 C18 1.531(2) . ?
C15 C16 1.532(2) . ?
C19 C20 1.539(2) . ?
C21 C23 1.528(3) . ?
C21 C22 1.536(3) . ?
C21 C24 1.541(3) . ?
C25 C27 1.527(3) . ?
C25 C26 1.534(3) . ?
C25 C28 1.540(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
C9 P1 C5 102.42(8) . . ?
C9 P1 C1 101.91(8) . . ?
C5 P1 C1 110.58(8) . . ?
C10 P2 C11 104.88(8) . . ?
C10 P2 P3 106.52(6) . . ?
C11 P2 P3 100.09(6) . . ?
C19 P3 C15 104.03(8) . . ?
C19 P3 P2 107.20(5) . . ?
C15 P3 P2 98.99(5) . . ?
C20 P4 C21 101.79(8) . . ?
C20 P4 C25 101.27(8) . . ?
C21 P4 C25 110.60(8) . . ?
C3 C1 C2 108.58(16) . . ?
C3 C1 C4 109.09(16) . . ?
C2 C1 C4 107.96(16) . . ?
C3 C1 P1 117.85(13) . . ?
C2 C1 P1 104.20(12) . . ?
C4 C1 P1 108.70(13) . . ?
C6 C5 C8 108.58(15) . . ?
C6 C5 C7 109.77(16) . . ?
C8 C5 C7 107.02(16) . . ?
C6 C5 P1 118.15(13) . . ?
C8 C5 P1 105.26(12) . . ?
C7 C5 P1 107.49(12) . . ?
C10 C9 P1 111.43(11) . . ?
C9 C10 P2 112.22(11) . . ?
C13 C11 C14 109.96(14) . . ?
C13 C11 C12 108.97(14) . . ?
C14 C11 C12 109.63(14) . . ?
C13 C11 P2 106.15(11) . . ?
C14 C11 P2 114.69(12) . . ?
C12 C11 P2 107.25(11) . . ?
C17 C15 C18 109.04(14) . . ?
C17 C15 C16 109.41(14) . . ?
C18 C15 C16 108.47(13) . . ?
C17 C15 P3 114.81(11) . . ?
C18 C15 P3 108.10(11) . . ?
C16 C15 P3 106.83(11) . . ?
C20 C19 P3 111.26(11) . . ?
C19 C20 P4 113.14(11) . . ?
C23 C21 C22 109.21(16) . . ?
C23 C21 C24 109.16(16) . . ?
C22 C21 C24 107.51(15) . . ?
C23 C21 P4 116.91(13) . . ?
C22 C21 P4 105.19(12) . . ?
C24 C21 P4 108.46(13) . . ?
C27 C25 C26 109.61(16) . . ?
C27 C25 C28 107.64(15) . . ?
C26 C25 C28 107.62(16) . . ?
C27 C25 P4 110.03(13) . . ?
C26 C25 P4 117.33(13) . . ?
C28 C25 P4 104.06(12) . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4

_chemical_properties_physical    ', Air-sensitive,Pyrophoric'
####################################################################### 
# 
# 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-benzene
_database_code_depnum_ccdc_archive 'CCDC 1483799'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H57 Cl N O P2 Ru'
_chemical_formula_weight         706.27

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.9852(13)
_cell_length_b                   18.066(2)
_cell_length_c                   20.127(3)
_cell_angle_alpha                69.079(3)
_cell_angle_beta                 79.600(3)
_cell_angle_gamma                75.222(3)
_cell_volume                     3589.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    16624
_cell_measurement_theta_min      1.088
_cell_measurement_theta_max      27.618

_exptl_crystal_description       Prism
_exptl_crystal_colour            Purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   0.880
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            62179
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.088
_diffrn_reflns_theta_max         27.618
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16624
_reflns_number_gt                12767
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0264P)²+1.2003P] 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         16624
_refine_ls_number_parameters     765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Ru1 Ru 0.86243(2) 0.64391(2) 0.24928(2) 0.00969(5) Uani 1 1 d . . . . .
Ru2 Ru 0.75467(2) 0.14123(2) 0.29756(2) 0.00884(4) Uani 1 1 d . . . . .
Cl1 Cl 0.80169(5) 0.75785(3) 0.29302(3) 0.01735(12) Uani 1 1 d . . . . .
Cl2 Cl 0.82661(5) 0.25995(3) 0.29146(3) 0.01581(12) Uani 1 1 d . . . . .
P1 P 0.75776(5) 0.55629(4) 0.33899(3) 0.01258(12) Uani 1 1 d . . . . .
P2 P 0.89995(5) 0.54883(3) 0.19284(3) 0.01038(12) Uani 1 1 d . . . . .
P3 P 0.94843(5) 0.05698(3) 0.28750(3) 0.01054(12) Uani 1 1 d . . . . .
P4 P 0.67259(5) 0.04151(3) 0.28678(3) 0.00937(12) Uani 1 1 d . . . . .
N1 N 0.83349(17) 0.72443(11) 0.14715(10) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.61072(16) 0.21775(11) 0.23608(9) 0.0112(4) Uani 1 1 d . . . . .
O1 O 1.09919(15) 0.58608(10) 0.31904(9) 0.0228(4) Uani 1 1 d . . . . .
O2 O 0.73131(15) 0.08626(10) 0.45521(8) 0.0177(4) Uani 1 1 d . . . . .
C1 C 1.0036(2) 0.60272(14) 0.29515(12) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.7882(2) 0.52320(14) 0.43540(12) 0.0167(5) Uani 1 1 d . . . . .
C3 C 0.7918(2) 0.59674(15) 0.45596(13) 0.0210(5) Uani 1 1 d . . . . .
H3A H 0.8080 0.5787 0.5062 0.031 Uiso 1 1 calc R U . . .
H3B H 0.7103 0.6351 0.4491 0.031 Uiso 1 1 calc R U . . .
H3C H 0.8593 0.6233 0.4257 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6896(3) 0.47724(18) 0.48603(13) 0.0301(7) Uani 1 1 d . . . . .
H5A H 0.6847 0.4323 0.4709 0.045 Uiso 1 1 calc R U . . .
H5B H 0.6067 0.5142 0.4847 0.045 Uiso 1 1 calc R U . . .
H5C H 0.7143 0.4560 0.5349 0.045 Uiso 1 1 calc R U . . .
C4 C 0.9170(2) 0.46512(14) 0.44611(13) 0.0203(5) Uani 1 1 d . . . . .
H4A H 0.9820 0.4905 0.4117 0.030 Uiso 1 1 calc R U . . .
H4B H 0.9140 0.4149 0.4387 0.030 Uiso 1 1 calc R U . . .
H4C H 0.9377 0.4528 0.4948 0.030 Uiso 1 1 calc R U . . .
C6 C 0.5828(2) 0.59873(15) 0.32864(13) 0.0186(5) Uani 1 1 d . . . . .
C8 C 0.5065(2) 0.53230(17) 0.35156(14) 0.0265(6) Uani 1 1 d . . . . .
H8A H 0.5166 0.4997 0.4017 0.040 Uiso 1 1 calc R U . . .
H8B H 0.5371 0.4976 0.3216 0.040 Uiso 1 1 calc R U . . .
H8C H 0.4169 0.5570 0.3461 0.040 Uiso 1 1 calc R U . . .
C9 C 0.5707(2) 0.64521(15) 0.24879(13) 0.0210(5) Uani 1 1 d . . . . .
H9A H 0.6059 0.6082 0.2212 0.031 Uiso 1 1 calc R U . . .
H9B H 0.6172 0.6892 0.2329 0.031 Uiso 1 1 calc R U . . .
H9C H 0.4812 0.6679 0.2413 0.031 Uiso 1 1 calc R U . . .
C7 C 0.5276(2) 0.65960(17) 0.36892(14) 0.0268(6) Uani 1 1 d . . . . .
H7A H 0.4414 0.6868 0.3564 0.040 Uiso 1 1 calc R U . . .
H7B H 0.5804 0.6999 0.3556 0.040 Uiso 1 1 calc R U . . .
H7C H 0.5255 0.6310 0.4205 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7905(2) 0.45961(14) 0.32048(12) 0.0158(5) Uani 1 1 d . . . . .
H10A H 0.8703 0.4254 0.3401 0.019 Uiso 1 1 calc R U . . .
H10B H 0.7214 0.4304 0.3448 0.019 Uiso 1 1 calc R U . . .
C11 C 0.8018(2) 0.47339(14) 0.24016(12) 0.0149(5) Uani 1 1 d . . . . .
H11A H 0.7167 0.4930 0.2229 0.018 Uiso 1 1 calc R U . . .
H11B H 0.8409 0.4218 0.2308 0.018 Uiso 1 1 calc R U . . .
C12 C 1.0621(2) 0.48793(14) 0.18039(13) 0.0167(5) Uani 1 1 d . . . . .
C13 C 1.1058(2) 0.42788(14) 0.25202(13) 0.0202(5) Uani 1 1 d . . . . .
H13A H 1.1937 0.4001 0.2446 0.030 Uiso 1 1 calc R U . . .
H13B H 1.0517 0.3880 0.2718 0.030 Uiso 1 1 calc R U . . .
H13C H 1.1000 0.4572 0.2855 0.030 Uiso 1 1 calc R U . . .
C14 C 1.0642(2) 0.43931(17) 0.13133(15) 0.0282(6) Uani 1 1 d . . . . .
H14A H 1.1490 0.4059 0.1270 0.042 Uiso 1 1 calc R U . . .
H14B H 1.0426 0.4766 0.0840 0.042 Uiso 1 1 calc R U . . .
H14C H 1.0025 0.4043 0.1517 0.042 Uiso 1 1 calc R U . . .
C15 C 1.1514(2) 0.54701(16) 0.14526(14) 0.0234(6) Uani 1 1 d . . . . .
H15A H 1.1577 0.5741 0.1785 0.035 Uiso 1 1 calc R U . . .
H15B H 1.1182 0.5876 0.1016 0.035 Uiso 1 1 calc R U . . .
H15C H 1.2354 0.5172 0.1332 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8511(2) 0.61009(13) 0.10751(11) 0.0121(5) Uani 1 1 d . . . . .
C17 C 0.8420(3) 0.59382(14) 0.03997(12) 0.0217(6) Uani 1 1 d . . . . .
H17A H 0.7908 0.5526 0.0498 0.026 Uiso 1 1 calc R U . . .
H17B H 0.9269 0.5756 0.0175 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7771(3) 0.67617(15) -0.00668(14) 0.0263(6) Uani 1 1 d . . . . .
H18A H 0.6844 0.6806 -0.0009 0.032 Uiso 1 1 calc R U . . .
H18B H 0.8082 0.6847 -0.0576 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8100(2) 0.73802(14) 0.01853(12) 0.0197(5) Uani 1 1 d . . . . .
H19A H 0.8873 0.7563 -0.0091 0.024 Uiso 1 1 calc R U . . .
H19B H 0.7395 0.7857 0.0144 0.024 Uiso 1 1 calc R U . . .
C20 C 0.8315(2) 0.69072(14) 0.09592(12) 0.0124(5) Uani 1 1 d . . . . .
C21 C 0.8287(2) 0.81046(13) 0.12153(12) 0.0152(5) Uani 1 1 d . . . . .
C26 C 0.9420(2) 0.83721(14) 0.11226(12) 0.0167(5) Uani 1 1 d . . . . .
C25 C 0.9386(2) 0.92055(15) 0.08371(12) 0.0215(6) Uani 1 1 d . . . . .
H25 H 1.0145 0.9396 0.0766 0.026 Uiso 1 1 calc R U . . .
C24 C 0.8275(3) 0.97528(15) 0.06585(13) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.8271 1.0316 0.0461 0.028 Uiso 1 1 calc R U . . .
C23 C 0.7168(3) 0.94859(15) 0.07660(13) 0.0213(5) Uani 1 1 d . . . . .
H23 H 0.6403 0.9871 0.0647 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7142(2) 0.86633(14) 0.10460(12) 0.0174(5) Uani 1 1 d . . . . .
C30 C 1.0668(2) 0.77921(15) 0.13130(13) 0.0202(5) Uani 1 1 d . . . . .
H30 H 1.0487 0.7236 0.1536 0.024 Uiso 1 1 calc R U . . .
C32 C 1.1608(3) 0.77859(18) 0.06558(15) 0.0366(7) Uani 1 1 d . . . . .
H32A H 1.1221 0.7669 0.0312 0.055 Uiso 1 1 calc R U . . .
H32B H 1.2368 0.7368 0.0799 0.055 Uiso 1 1 calc R U . . .
H32C H 1.1840 0.8317 0.0434 0.055 Uiso 1 1 calc R U . . .
C31 C 1.1257(3) 0.79550(18) 0.18654(15) 0.0333(7) Uani 1 1 d . . . . .
H31A H 1.1504 0.8481 0.1654 0.050 Uiso 1 1 calc R U . . .
H31B H 1.2006 0.7529 0.2014 0.050 Uiso 1 1 calc R U . . .
H31C H 1.0639 0.7959 0.2282 0.050 Uiso 1 1 calc R U . . .
C27 C 0.5885(2) 0.84001(15) 0.11787(13) 0.0193(5) Uani 1 1 d . . . . .
H27 H 0.6070 0.7807 0.1250 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5126(2) 0.85319(15) 0.18597(14) 0.0241(6) Uani 1 1 d . . . . .
H29A H 0.5643 0.8255 0.2262 0.036 Uiso 1 1 calc R U . . .
H29B H 0.4359 0.8312 0.1959 0.036 Uiso 1 1 calc R U . . .
H29C H 0.4891 0.9113 0.1793 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5062(3) 0.88385(16) 0.05543(14) 0.0294(6) Uani 1 1 d . . . . .
H28A H 0.4742 0.9406 0.0528 0.044 Uiso 1 1 calc R U . . .
H28B H 0.4348 0.8575 0.0630 0.044 Uiso 1 1 calc R U . . .
H28C H 0.5570 0.8815 0.0106 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7475(2) 0.10245(13) 0.39342(13) 0.0134(5) Uani 1 1 d . . . . .
C34 C 1.0239(2) 0.10380(14) 0.19431(12) 0.0146(5) Uani 1 1 d . . . . .
C37 C 1.1140(2) 0.04235(15) 0.16213(13) 0.0220(6) Uani 1 1 d . . . . .
H37A H 1.1496 0.0710 0.1143 0.033 Uiso 1 1 calc R U . . .
H37B H 1.0674 0.0044 0.1589 0.033 Uiso 1 1 calc R U . . .
H37C H 1.1826 0.0124 0.1927 0.033 Uiso 1 1 calc R U . . .
C36 C 1.0921(2) 0.16853(15) 0.19281(13) 0.0203(5) Uani 1 1 d . . . . .
H36A H 1.1175 0.1986 0.1431 0.030 Uiso 1 1 calc R U . . .
H36B H 1.1674 0.1425 0.2188 0.030 Uiso 1 1 calc R U . . .
H36C H 1.0351 0.2060 0.2155 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9148(2) 0.14677(15) 0.14615(12) 0.0182(5) Uani 1 1 d . . . . .
H35A H 0.8577 0.1885 0.1640 0.027 Uiso 1 1 calc R U . . .
H35B H 0.8679 0.1071 0.1468 0.027 Uiso 1 1 calc R U . . .
H35C H 0.9497 0.1721 0.0971 0.027 Uiso 1 1 calc R U . . .
C38 C 1.0650(2) 0.02382(14) 0.35562(12) 0.0148(5) Uani 1 1 d . . . . .
C39 C 1.0774(2) 0.09666(14) 0.37458(13) 0.0185(5) Uani 1 1 d . . . . .
H39A H 1.1350 0.0782 0.4119 0.028 Uiso 1 1 calc R U . . .
H39B H 0.9940 0.1223 0.3920 0.028 Uiso 1 1 calc R U . . .
H39C H 1.1110 0.1359 0.3319 0.028 Uiso 1 1 calc R U . . .
C40 C 1.1955(2) -0.01853(15) 0.33067(13) 0.0204(5) Uani 1 1 d . . . . .
H40A H 1.2487 -0.0417 0.3704 0.031 Uiso 1 1 calc R U . . .
H40B H 1.2352 0.0209 0.2910 0.031 Uiso 1 1 calc R U . . .
H40C H 1.1861 -0.0618 0.3146 0.031 Uiso 1 1 calc R U . . .
C41 C 1.0161(2) -0.03762(14) 0.42404(12) 0.0151(5) Uani 1 1 d . . . . .
H41A H 1.0208 -0.0882 0.4151 0.023 Uiso 1 1 calc R U . . .
H41B H 0.9280 -0.0155 0.4381 0.023 Uiso 1 1 calc R U . . .
H41C H 1.0682 -0.0483 0.4625 0.023 Uiso 1 1 calc R U . . .
C42 C 0.9216(2) -0.03945(13) 0.28724(12) 0.0128(5) Uani 1 1 d . . . . .
H42A H 0.9950 -0.0646 0.2603 0.015 Uiso 1 1 calc R U . . .
H42B H 0.9155 -0.0768 0.3370 0.015 Uiso 1 1 calc R U . . .
C43 C 0.8005(2) -0.02820(13) 0.25344(12) 0.0124(5) Uani 1 1 d . . . . .
H43A H 0.7765 -0.0811 0.2660 0.015 Uiso 1 1 calc R U . . .
H43B H 0.8154 -0.0059 0.2007 0.015 Uiso 1 1 calc R U . . .
C44 C 0.5857(2) -0.02460(13) 0.36419(12) 0.0114(5) Uani 1 1 d . . . . .
C45 C 0.6739(2) -0.07976(14) 0.42162(12) 0.0171(5) Uani 1 1 d . . . . .
H45A H 0.7135 -0.0465 0.4370 0.026 Uiso 1 1 calc R U . . .
H45B H 0.7396 -0.1165 0.4018 0.026 Uiso 1 1 calc R U . . .
H45C H 0.6248 -0.1115 0.4627 0.026 Uiso 1 1 calc R U . . .
C46 C 0.5312(2) -0.07963(14) 0.33917(13) 0.0157(5) Uani 1 1 d . . . . .
H46A H 0.4826 -0.1125 0.3797 0.024 Uiso 1 1 calc R U . . .
H46B H 0.6006 -0.1153 0.3203 0.024 Uiso 1 1 calc R U . . .
H46C H 0.4756 -0.0461 0.3017 0.024 Uiso 1 1 calc R U . . .
C47 C 0.4782(2) 0.03038(14) 0.39522(13) 0.0167(5) Uani 1 1 d . . . . .
H47A H 0.4276 -0.0029 0.4341 0.025 Uiso 1 1 calc R U . . .
H47B H 0.4243 0.0666 0.3576 0.025 Uiso 1 1 calc R U . . .
H47C H 0.5139 0.0627 0.4138 0.025 Uiso 1 1 calc R U . . .
C48 C 0.56660(19) 0.09989(13) 0.22171(11) 0.0109(4) Uani 1 1 d . . . . .
C49 C 0.4826(2) 0.08012(14) 0.18117(12) 0.0143(5) Uani 1 1 d . . . . .
H49A H 0.4096 0.0600 0.2128 0.017 Uiso 1 1 calc R U . . .
H49B H 0.5303 0.0394 0.1585 0.017 Uiso 1 1 calc R U . . .
C50 C 0.4397(2) 0.16318(14) 0.12465(12) 0.0158(5) Uani 1 1 d . . . . .
H50A H 0.4993 0.1705 0.0807 0.019 Uiso 1 1 calc R U . . .
H50B H 0.3540 0.1686 0.1121 0.019 Uiso 1 1 calc R U . . .
C51 C 0.4398(2) 0.22476(14) 0.16052(12) 0.0150(5) Uani 1 1 d . . . . .
H51A H 0.4585 0.2759 0.1249 0.018 Uiso 1 1 calc R U . . .
H51B H 0.3578 0.2367 0.1885 0.018 Uiso 1 1 calc R U . . .
C52 C 0.54520(19) 0.18107(13) 0.20874(11) 0.0112(5) Uani 1 1 d . . . . .
C53 C 0.5627(2) 0.30282(13) 0.22485(12) 0.0116(5) Uani 1 1 d . . . . .
C58 C 0.4882(2) 0.32640(14) 0.28146(12) 0.0139(5) Uani 1 1 d . . . . .
C57 C 0.4393(2) 0.40838(14) 0.27001(13) 0.0162(5) Uani 1 1 d . . . . .
H57 H 0.3878 0.4249 0.3076 0.019 Uiso 1 1 calc R U . . .
C56 C 0.4636(2) 0.46630(14) 0.20566(13) 0.0182(5) Uani 1 1 d . . . . .
H56 H 0.4293 0.5220 0.1991 0.022 Uiso 1 1 calc R U . . .
C55 C 0.5382(2) 0.44276(14) 0.15053(13) 0.0167(5) Uani 1 1 d . . . . .
H55 H 0.5555 0.4829 0.1063 0.020 Uiso 1 1 calc R U . . .
C54 C 0.5886(2) 0.36120(14) 0.15876(12) 0.0139(5) Uani 1 1 d . . . . .
C62 C 0.4605(2) 0.26526(15) 0.35427(12) 0.0169(5) Uani 1 1 d . . . . .
H62 H 0.5131 0.2113 0.3541 0.020 Uiso 1 1 calc R U . . .
C63 C 0.4987(3) 0.28484(18) 0.41450(14) 0.0310(6) Uani 1 1 d . . . . .
H63A H 0.5873 0.2903 0.4040 0.046 Uiso 1 1 calc R U . . .
H63B H 0.4887 0.2410 0.4597 0.046 Uiso 1 1 calc R U . . .
H63C H 0.4447 0.3358 0.4184 0.046 Uiso 1 1 calc R U . . .
C64 C 0.3220(2) 0.25769(17) 0.36819(15) 0.0292(6) Uani 1 1 d . . . . .
H64A H 0.2676 0.3096 0.3694 0.044 Uiso 1 1 calc R U . . .
H64B H 0.3089 0.2156 0.4142 0.044 Uiso 1 1 calc R U . . .
H64C H 0.3006 0.2431 0.3299 0.044 Uiso 1 1 calc R U . . .
C59 C 0.6711(2) 0.33887(14) 0.09665(12) 0.0152(5) Uani 1 1 d . . . . .
H59 H 0.6825 0.2791 0.1076 0.018 Uiso 1 1 calc R U . . .
C60 C 0.6120(2) 0.38193(15) 0.02526(13) 0.0232(6) Uani 1 1 d . . . . .
H60A H 0.5259 0.3728 0.0312 0.035 Uiso 1 1 calc R U . . .
H60B H 0.6633 0.3602 -0.0114 0.035 Uiso 1 1 calc R U . . .
H60C H 0.6092 0.4402 0.0106 0.035 Uiso 1 1 calc R U . . .
C61 C 0.8017(2) 0.35810(15) 0.08923(14) 0.0236(6) Uani 1 1 d . . . . .
H61A H 0.7935 0.4168 0.0753 0.035 Uiso 1 1 calc R U . . .
H61B H 0.8571 0.3382 0.0526 0.035 Uiso 1 1 calc R U . . .
H61C H 0.8382 0.3316 0.1350 0.035 Uiso 1 1 calc R U . . .
C65 C 0.1563(3) 0.74898(16) 0.40546(14) 0.0280(6) Uani 1 1 d . . . . .
H65 H 0.2052 0.7479 0.3617 0.034 Uiso 1 1 calc R U . . .
C66 C 0.0301(3) 0.74681(15) 0.41431(14) 0.0252(6) Uani 1 1 d . . . . .
H66 H -0.0084 0.7446 0.3766 0.030 Uiso 1 1 calc R U . . .
C67 C -0.0405(2) 0.74781(14) 0.47817(14) 0.0240(6) Uani 1 1 d . . . . .
H67 H -0.1277 0.7463 0.4844 0.029 Uiso 1 1 calc R U . . .
C68 C 0.0151(2) 0.75105(14) 0.53310(14) 0.0237(6) Uani 1 1 d . . . . .
H68 H -0.0339 0.7516 0.5770 0.028 Uiso 1 1 calc R U . . .
C69 C 0.1416(2) 0.75343(15) 0.52448(14) 0.0235(6) Uani 1 1 d . . . . .
H69 H 0.1798 0.7556 0.5623 0.028 Uiso 1 1 calc R U . . .
C70 C 0.2124(2) 0.75272(16) 0.46064(15) 0.0270(6) Uani 1 1 d . . . . .
H70 H 0.2994 0.7548 0.4543 0.032 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
Ru1 C1 1.803(2) . ?
Ru1 N1 2.0755(19) . ?
Ru1 P1 2.2861(6) . ?
Ru1 P2 2.2967(6) . ?
Ru1 Cl1 2.4163(6) . ?
Ru2 C33 1.796(2) . ?
Ru2 N2 2.0767(18) . ?
Ru2 P4 2.2987(6) . ?
Ru2 P3 2.3021(6) . ?
Ru2 Cl2 2.4251(6) . ?
P1 C10 1.848(2) . ?
P1 C2 1.881(2) . ?
P1 C6 1.899(2) . ?
P2 C16 1.770(2) . ?
P2 C11 1.838(2) . ?
P2 C12 1.866(2) . ?
P3 C42 1.841(2) . ?
P3 C38 1.880(2) . ?
P3 C34 1.893(2) . ?
P4 C48 1.767(2) . ?
P4 C43 1.836(2) . ?
P4 C44 1.866(2) . ?
N1 C20 1.377(3) . ?
N1 C21 1.442(3) . ?
N2 C52 1.381(3) . ?
N2 C53 1.440(3) . ?
O1 C1 1.158(3) . ?
O2 C33 1.162(3) . ?
C2 C4 1.530(3) . ?
C2 C5 1.536(3) . ?
C2 C3 1.537(3) . ?
C6 C8 1.527(3) . ?
C6 C7 1.534(3) . ?
C6 C9 1.537(3) . ?
C10 C11 1.532(3) . ?
C12 C15 1.532(3) . ?
C12 C14 1.532(3) . ?
C12 C13 1.534(3) . ?
C16 C20 1.356(3) . ?
C16 C17 1.515(3) . ?
C17 C18 1.519(3) . ?
C18 C19 1.521(3) . ?
C19 C20 1.514(3) . ?
C21 C26 1.406(3) . ?
C21 C22 1.406(3) . ?
C26 C25 1.400(3) . ?
C26 C30 1.515(3) . ?
C25 C24 1.373(4) . ?
C24 C23 1.373(4) . ?
C23 C22 1.395(3) . ?
C22 C27 1.522(3) . ?
C30 C32 1.526(3) . ?
C30 C31 1.527(3) . ?
C27 C29 1.533(3) . ?
C27 C28 1.536(3) . ?
C34 C36 1.531(3) . ?
C34 C37 1.534(3) . ?
C34 C35 1.544(3) . ?
C38 C40 1.532(3) . ?
C38 C41 1.537(3) . ?
C38 C39 1.538(3) . ?
C42 C43 1.538(3) . ?
C44 C47 1.533(3) . ?
C44 C45 1.535(3) . ?
C44 C46 1.539(3) . ?
C48 C52 1.359(3) . ?
C48 C49 1.515(3) . ?
C49 C50 1.543(3) . ?
C50 C51 1.527(3) . ?
C51 C52 1.516(3) . ?
C53 C54 1.406(3) . ?
C53 C58 1.408(3) . ?
C58 C57 1.389(3) . ?
C58 C62 1.522(3) . ?
C57 C56 1.376(3) . ?
C56 C55 1.384(3) . ?
C55 C54 1.396(3) . ?
C54 C59 1.520(3) . ?
C62 C63 1.529(3) . ?
C62 C64 1.529(3) . ?
C59 C61 1.531(3) . ?
C59 C60 1.540(3) . ?
C65 C66 1.374(4) . ?
C65 C70 1.393(4) . ?
C66 C67 1.379(4) . ?
C67 C68 1.381(4) . ?
C68 C69 1.378(4) . ?
C69 C70 1.379(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
C1 Ru1 N1 130.71(9) . . ?
C1 Ru1 P1 90.48(7) . . ?
N1 Ru1 P1 137.97(5) . . ?
C1 Ru1 P2 95.59(7) . . ?
N1 Ru1 P2 83.00(5) . . ?
P1 Ru1 P2 85.23(2) . . ?
C1 Ru1 Cl1 93.07(7) . . ?
N1 Ru1 Cl1 88.56(5) . . ?
P1 Ru1 Cl1 98.40(2) . . ?
P2 Ru1 Cl1 170.59(2) . . ?
C33 Ru2 N2 127.06(8) . . ?
C33 Ru2 P4 95.37(7) . . ?
N2 Ru2 P4 83.21(5) . . ?
C33 Ru2 P3 91.32(7) . . ?
N2 Ru2 P3 140.71(5) . . ?
P4 Ru2 P3 85.27(2) . . ?
C33 Ru2 Cl2 92.64(7) . . ?
N2 Ru2 Cl2 88.51(5) . . ?
P4 Ru2 Cl2 170.90(2) . . ?
P3 Ru2 Cl2 98.91(2) . . ?
C10 P1 C2 103.13(11) . . ?
C10 P1 C6 104.56(11) . . ?
C2 P1 C6 110.62(11) . . ?
C10 P1 Ru1 108.28(7) . . ?
C2 P1 Ru1 122.79(7) . . ?
C6 P1 Ru1 106.06(8) . . ?
C16 P2 C11 112.20(10) . . ?
C16 P2 C12 108.38(11) . . ?
C11 P2 C12 104.76(11) . . ?
C16 P2 Ru1 100.87(7) . . ?
C11 P2 Ru1 109.43(7) . . ?
C12 P2 Ru1 121.33(7) . . ?
C42 P3 C38 103.21(10) . . ?
C42 P3 C34 104.55(10) . . ?
C38 P3 C34 111.09(10) . . ?
C42 P3 Ru2 108.30(7) . . ?
C38 P3 Ru2 122.35(8) . . ?
C34 P3 Ru2 105.99(7) . . ?
C48 P4 C43 111.48(10) . . ?
C48 P4 C44 108.52(10) . . ?
C43 P4 C44 105.37(10) . . ?
C48 P4 Ru2 100.59(7) . . ?
C43 P4 Ru2 109.02(7) . . ?
C44 P4 Ru2 121.84(7) . . ?
C20 N1 C21 115.73(18) . . ?
C20 N1 Ru1 116.16(14) . . ?
C21 N1 Ru1 127.75(14) . . ?
C52 N2 C53 116.09(18) . . ?
C52 N2 Ru2 115.96(14) . . ?
C53 N2 Ru2 127.60(13) . . ?
O1 C1 Ru1 170.7(2) . . ?
C4 C2 C5 106.8(2) . . ?
C4 C2 C3 107.98(19) . . ?
C5 C2 C3 110.1(2) . . ?
C4 C2 P1 109.26(16) . . ?
C5 C2 P1 112.25(16) . . ?
C3 C2 P1 110.24(16) . . ?
C8 C6 C7 110.7(2) . . ?
C8 C6 C9 107.79(19) . . ?
C7 C6 C9 107.2(2) . . ?
C8 C6 P1 112.42(18) . . ?
C7 C6 P1 111.43(16) . . ?
C9 C6 P1 107.07(15) . . ?
C11 C10 P1 111.59(16) . . ?
C10 C11 P2 109.00(15) . . ?
C15 C12 C14 108.9(2) . . ?
C15 C12 C13 110.7(2) . . ?
C14 C12 C13 107.9(2) . . ?
C15 C12 P2 107.73(16) . . ?
C14 C12 P2 110.43(16) . . ?
C13 C12 P2 111.15(16) . . ?
C20 C16 C17 111.00(19) . . ?
C20 C16 P2 113.90(16) . . ?
C17 C16 P2 134.54(17) . . ?
C16 C17 C18 102.41(19) . . ?
C17 C18 C19 105.8(2) . . ?
C20 C19 C18 102.52(19) . . ?
C16 C20 N1 124.6(2) . . ?
C16 C20 C19 110.34(19) . . ?
N1 C20 C19 125.0(2) . . ?
C26 C21 C22 120.7(2) . . ?
C26 C21 N1 118.3(2) . . ?
C22 C21 N1 121.0(2) . . ?
C25 C26 C21 118.3(2) . . ?
C25 C26 C30 119.2(2) . . ?
C21 C26 C30 122.4(2) . . ?
C24 C25 C26 121.2(2) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C23 C22 121.5(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C27 119.5(2) . . ?
C21 C22 C27 122.2(2) . . ?
C26 C30 C32 112.3(2) . . ?
C26 C30 C31 112.3(2) . . ?
C32 C30 C31 110.6(2) . . ?
C22 C27 C29 110.84(19) . . ?
C22 C27 C28 113.3(2) . . ?
C29 C27 C28 108.8(2) . . ?
O2 C33 Ru2 171.3(2) . . ?
C36 C34 C37 110.03(18) . . ?
C36 C34 C35 107.41(19) . . ?
C37 C34 C35 107.53(19) . . ?
C36 C34 P3 110.71(16) . . ?
C37 C34 P3 114.21(16) . . ?
C35 C34 P3 106.62(14) . . ?
C40 C38 C41 106.94(19) . . ?
C40 C38 C39 109.92(18) . . ?
C41 C38 C39 108.10(19) . . ?
C40 C38 P3 112.63(16) . . ?
C41 C38 P3 108.80(14) . . ?
C39 C38 P3 110.28(16) . . ?
C43 C42 P3 112.37(15) . . ?
C42 C43 P4 109.07(15) . . ?
C47 C44 C45 110.28(19) . . ?
C47 C44 C46 110.02(17) . . ?
C45 C44 C46 107.45(18) . . ?
C47 C44 P4 107.89(15) . . ?
C45 C44 P4 111.27(15) . . ?
C46 C44 P4 109.93(15) . . ?
C52 C48 C49 110.88(19) . . ?
C52 C48 P4 114.34(16) . . ?
C49 C48 P4 134.47(17) . . ?
C48 C49 C50 101.92(17) . . ?
C51 C50 C49 104.45(18) . . ?
C52 C51 C50 102.10(18) . . ?
C48 C52 N2 124.3(2) . . ?
C48 C52 C51 110.35(18) . . ?
N2 C52 C51 125.3(2) . . ?
C54 C53 C58 120.6(2) . . ?
C54 C53 N2 120.96(19) . . ?
C58 C53 N2 118.48(19) . . ?
C57 C58 C53 118.5(2) . . ?
C57 C58 C62 119.4(2) . . ?
C53 C58 C62 122.2(2) . . ?
C56 C57 C58 121.7(2) . . ?
C57 C56 C55 119.5(2) . . ?
C56 C55 C54 121.2(2) . . ?
C55 C54 C53 118.5(2) . . ?
C55 C54 C59 119.0(2) . . ?
C53 C54 C59 122.5(2) . . ?
C58 C62 C63 111.8(2) . . ?
C58 C62 C64 111.83(19) . . ?
C63 C62 C64 110.9(2) . . ?
C54 C59 C61 110.05(19) . . ?
C54 C59 C60 112.94(19) . . ?
C61 C59 C60 109.7(2) . . ?
C66 C65 C70 120.1(3) . . ?
C65 C66 C67 119.8(2) . . ?
C66 C67 C68 120.3(2) . . ?
C69 C68 C67 120.2(2) . . ?
C68 C69 C70 119.7(2) . . ?
C69 C70 C65 120.0(2) . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1483800'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H55 N O P2 Ru'
_chemical_formula_weight         632.78

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.069(5)
_cell_length_b                   10.588(5)
_cell_length_c                   18.527(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.277(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3230(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7927
_cell_measurement_theta_min      1.237
_cell_measurement_theta_max      28.350

_exptl_crystal_description       Block
_exptl_crystal_colour            Violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.609
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            30106
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.237
_diffrn_reflns_theta_max         28.350
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7927
_reflns_number_gt                5936
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0280P)²+5.6789P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7927
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
Ru1 Ru 0.30842(2) 0.13175(2) 0.73397(2) 0.00878(8) Uani 1 1 d . . . . .
P1 P 0.39422(5) 0.20444(8) 0.84141(5) 0.01119(18) Uani 1 1 d . . . . .
P2 P 0.24414(5) 0.02311(8) 0.81279(5) 0.01041(18) Uani 1 1 d . . . . .
N1 N 0.18924(15) 0.1429(2) 0.66736(14) 0.0096(5) Uani 1 1 d . . . . .
O1 O 0.39875(16) 0.2300(3) 0.62509(15) 0.0292(7) Uani 1 1 d . . . . .
C1 C 0.3627(2) 0.1995(3) 0.66658(19) 0.0154(7) Uani 1 1 d . . . . .
C2 C 0.3712(2) 0.3778(3) 0.8536(2) 0.0189(8) Uani 1 1 d . . . . .
C6 C 0.5079(2) 0.1790(4) 0.86492(19) 0.0186(8) Uani 1 1 d . . . . .
C7 C 0.5438(2) 0.2371(4) 0.8060(2) 0.0302(10) Uani 1 1 d . . . . .
H7A H 0.6009 0.2123 0.8155 0.045 Uiso 1 1 calc R U . . .
H7B H 0.5400 0.3293 0.8080 0.045 Uiso 1 1 calc R U . . .
H7C H 0.5137 0.2073 0.7564 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5536(2) 0.2279(6) 0.9424(2) 0.0513(15) Uani 1 1 d . . . . .
H8A H 0.6099 0.1979 0.9546 0.077 Uiso 1 1 calc R U . . .
H8B H 0.5272 0.1966 0.9798 0.077 Uiso 1 1 calc R U . . .
H8C H 0.5530 0.3205 0.9422 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5231(2) 0.0360(4) 0.8638(3) 0.0383(12) Uani 1 1 d . . . . .
H9A H 0.4909 0.0005 0.8163 0.057 Uiso 1 1 calc R U . . .
H9B H 0.5071 -0.0042 0.9054 0.057 Uiso 1 1 calc R U . . .
H9C H 0.5809 0.0204 0.8688 0.057 Uiso 1 1 calc R U . . .
C10 C 0.36937(19) 0.1293(3) 0.92328(18) 0.0142(7) Uani 1 1 d . . . . .
H10A H 0.4040 0.0537 0.9381 0.017 Uiso 1 1 calc R U . . .
H10B H 0.3823 0.1891 0.9658 0.017 Uiso 1 1 calc R U . . .
C11 C 0.27974(19) 0.0899(3) 0.90772(18) 0.0123(7) Uani 1 1 d . . . . .
H11A H 0.2463 0.1643 0.9124 0.015 Uiso 1 1 calc R U . . .
H11B H 0.2736 0.0263 0.9450 0.015 Uiso 1 1 calc R U . . .
C12 C 0.2531(2) -0.1519(3) 0.8260(2) 0.0169(7) Uani 1 1 d . . . . .
C13 C 0.2214(2) -0.2142(3) 0.7491(2) 0.0225(8) Uani 1 1 d . . . . .
H13A H 0.2264 -0.3062 0.7545 0.034 Uiso 1 1 calc R U . . .
H13B H 0.2533 -0.1848 0.7156 0.034 Uiso 1 1 calc R U . . .
H13C H 0.1642 -0.1916 0.7282 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2030(2) -0.1984(4) 0.8781(2) 0.0259(9) Uani 1 1 d . . . . .
H14A H 0.1465 -0.1716 0.8585 0.039 Uiso 1 1 calc R U . . .
H14B H 0.2251 -0.1627 0.9281 0.039 Uiso 1 1 calc R U . . .
H14C H 0.2055 -0.2908 0.8810 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3422(2) -0.1877(3) 0.8585(2) 0.0252(9) Uani 1 1 d . . . . .
H15A H 0.3633 -0.1452 0.9067 0.038 Uiso 1 1 calc R U . . .
H15B H 0.3738 -0.1614 0.8239 0.038 Uiso 1 1 calc R U . . .
H15C H 0.3467 -0.2793 0.8657 0.038 Uiso 1 1 calc R U . . .
C16 C 0.14077(19) 0.0574(3) 0.76971(18) 0.0111(7) Uani 1 1 d . . . . .
C17 C 0.06059(19) 0.0232(3) 0.78485(19) 0.0161(7) Uani 1 1 d . . . . .
H17A H 0.0600 0.0456 0.8366 0.019 Uiso 1 1 calc R U . . .
H17B H 0.0487 -0.0680 0.7766 0.019 Uiso 1 1 calc R U . . .
C18 C -0.00018(19) 0.1045(3) 0.72680(19) 0.0183(8) Uani 1 1 d . . . . .
H18A H -0.0533 0.0614 0.7098 0.022 Uiso 1 1 calc R U . . .
H18B H -0.0083 0.1876 0.7482 0.022 Uiso 1 1 calc R U . . .
C19 C 0.03930(19) 0.1201(3) 0.66205(19) 0.0164(7) Uani 1 1 d . . . . .
H19A H 0.0214 0.0529 0.6241 0.020 Uiso 1 1 calc R U . . .
H19B H 0.0263 0.2035 0.6377 0.020 Uiso 1 1 calc R U . . .
C20 C 0.12877(18) 0.1089(3) 0.70019(18) 0.0108(7) Uani 1 1 d . . . . .
C21 C 0.16252(18) 0.1704(3) 0.58873(17) 0.0097(7) Uani 1 1 d . . . . .
C22 C 0.15106(18) 0.0699(3) 0.53689(18) 0.0108(7) Uani 1 1 d . . . . .
C23 C 0.1259(2) 0.0966(3) 0.46093(18) 0.0139(7) Uani 1 1 d . . . . .
H23 H 0.1192 0.0292 0.4260 0.017 Uiso 1 1 calc R U . . .
C24 C 0.1103(2) 0.2189(3) 0.43502(19) 0.0159(7) Uani 1 1 d . . . . .
H24 H 0.0923 0.2355 0.3829 0.019 Uiso 1 1 calc R U . . .
C25 C 0.1215(2) 0.3168(3) 0.48631(19) 0.0154(7) Uani 1 1 d . . . . .
H25 H 0.1105 0.4009 0.4687 0.019 Uiso 1 1 calc R U . . .
C26 C 0.14837(19) 0.2950(3) 0.56286(18) 0.0118(7) Uani 1 1 d . . . . .
C27 C 0.1682(2) -0.0649(3) 0.56394(19) 0.0157(7) Uani 1 1 d . . . . .
H27 H 0.1675 -0.0670 0.6177 0.019 Uiso 1 1 calc R U . . .
C28 C 0.1047(2) -0.1596(3) 0.5220(2) 0.0207(8) Uani 1 1 d . . . . .
H28A H 0.0504 -0.1309 0.5231 0.031 Uiso 1 1 calc R U . . .
H28B H 0.1155 -0.2425 0.5462 0.031 Uiso 1 1 calc R U . . .
H28C H 0.1076 -0.1661 0.4700 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2535(2) -0.1044(3) 0.5603(2) 0.0233(9) Uani 1 1 d . . . . .
H29A H 0.2580 -0.0950 0.5089 0.035 Uiso 1 1 calc R U . . .
H29B H 0.2630 -0.1928 0.5758 0.035 Uiso 1 1 calc R U . . .
H29C H 0.2940 -0.0508 0.5938 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1617(2) 0.4060(3) 0.6164(2) 0.0225(8) Uani 1 1 d . . . . .
H30 H 0.1805 0.3722 0.6685 0.027 Uiso 1 1 calc R U . . .
C31 C 0.0838(3) 0.4802(4) 0.6103(3) 0.0560(16) Uani 1 1 d . . . . .
H31A H 0.0655 0.5176 0.5603 0.084 Uiso 1 1 calc R U . . .
H31B H 0.0940 0.5474 0.6480 0.084 Uiso 1 1 calc R U . . .
H31C H 0.0417 0.4234 0.6186 0.084 Uiso 1 1 calc R U . . .
C32 C 0.2270(2) 0.4940(4) 0.6036(3) 0.0306(10) Uani 1 1 d . . . . .
H32A H 0.2763 0.4455 0.6052 0.046 Uiso 1 1 calc R U . . .
H32B H 0.2391 0.5587 0.6428 0.046 Uiso 1 1 calc R U . . .
H32C H 0.2077 0.5346 0.5546 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2856(5) 0.3901(8) 0.8538(4) 0.0220(11) Uani 0.5 1 d . . P A 1
H3A H 0.2789 0.3634 0.9025 0.033 Uiso 0.5 1 calc R U P A 1
H3B H 0.2520 0.3368 0.8144 0.033 Uiso 0.5 1 calc R U P A 1
H3C H 0.2686 0.4784 0.8447 0.033 Uiso 0.5 1 calc R U P A 1
C4 C 0.3816(5) 0.4507(8) 0.7806(4) 0.0220(11) Uani 0.5 1 d . . P A 1
H4A H 0.3451 0.4135 0.7358 0.033 Uiso 0.5 1 calc R U P A 1
H4B H 0.4379 0.4428 0.7776 0.033 Uiso 0.5 1 calc R U P A 1
H4C H 0.3683 0.5402 0.7838 0.033 Uiso 0.5 1 calc R U P A 1
C5 C 0.4289(5) 0.4428(7) 0.9205(4) 0.0220(11) Uani 0.5 1 d . . P A 1
H5A H 0.4091 0.5282 0.9260 0.033 Uiso 0.5 1 calc R U P A 1
H5B H 0.4833 0.4477 0.9124 0.033 Uiso 0.5 1 calc R U P A 1
H5C H 0.4313 0.3941 0.9661 0.033 Uiso 0.5 1 calc R U P A 1
C5B C 0.3854(5) 0.4197(7) 0.9382(5) 0.0254(11) Uani 0.5 1 d . . P A 2
H5B1 H 0.4422 0.4045 0.9653 0.038 Uiso 0.5 1 calc R U P A 2
H5B2 H 0.3498 0.3706 0.9613 0.038 Uiso 0.5 1 calc R U P A 2
H5B3 H 0.3730 0.5097 0.9403 0.038 Uiso 0.5 1 calc R U P A 2
C4B C 0.4110(5) 0.4621(8) 0.8129(5) 0.0254(11) Uani 0.5 1 d . . P A 2
H4B1 H 0.3879 0.5470 0.8119 0.038 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.4027 0.4313 0.7615 0.038 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.4693 0.4650 0.8376 0.038 Uiso 0.5 1 calc R U P A 2
C3B C 0.2752(6) 0.3910(8) 0.8210(5) 0.0254(11) Uani 0.5 1 d . . P A 2
H3B1 H 0.2591 0.4787 0.8261 0.038 Uiso 0.5 1 calc R U P A 2
H3B2 H 0.2478 0.3353 0.8488 0.038 Uiso 0.5 1 calc R U P A 2
H3B3 H 0.2599 0.3672 0.7680 0.038 Uiso 0.5 1 calc R U P A 2
H1 H 0.370(2) 0.024(4) 0.743(2) 0.041(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.882(4) . ?
Ru1 N1 2.086(2) . ?
Ru1 P1 2.2723(10) . ?
Ru1 P2 2.3459(10) . ?
P1 C10 1.858(3) . ?
P1 C6 1.893(3) . ?
P1 C2 1.903(4) . ?
P2 C16 1.772(3) . ?
P2 C11 1.844(3) . ?
P2 C12 1.870(4) . ?
N1 C20 1.377(4) . ?
N1 C21 1.437(4) . ?
O1 C1 1.150(4) . ?
C2 C4B 1.448(9) . ?
C2 C3 1.469(10) . ?
C2 C5 1.528(8) . ?
C2 C5B 1.584(9) . ?
C2 C3B 1.596(10) . ?
C2 C4 1.608(9) . ?
C6 C7 1.516(5) . ?
C6 C8 1.532(5) . ?
C6 C9 1.537(6) . ?
C10 C11 1.538(4) . ?
C12 C15 1.528(5) . ?
C12 C14 1.529(5) . ?
C12 C13 1.533(5) . ?
C16 C20 1.364(4) . ?
C16 C17 1.512(4) . ?
C17 C18 1.545(5) . ?
C18 C19 1.532(5) . ?
C19 C20 1.509(4) . ?
C21 C26 1.403(4) . ?
C21 C22 1.411(5) . ?
C22 C23 1.388(4) . ?
C22 C27 1.516(5) . ?
C23 C24 1.382(5) . ?
C24 C25 1.385(5) . ?
C25 C26 1.390(5) . ?
C26 C30 1.516(5) . ?
C27 C28 1.529(5) . ?
C27 C29 1.535(5) . ?
C30 C32 1.518(5) . ?
C30 C31 1.523(6) . ?

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
C1 Ru1 N1 99.20(12) . . ?
C1 Ru1 P1 97.79(10) . . ?
N1 Ru1 P1 143.32(8) . . ?
C1 Ru1 P2 173.04(11) . . ?
N1 Ru1 P2 81.55(8) . . ?
P1 Ru1 P2 85.41(4) . . ?
C10 P1 C6 101.06(15) . . ?
C10 P1 C2 102.56(16) . . ?
C6 P1 C2 109.94(16) . . ?
C10 P1 Ru1 109.69(11) . . ?
C6 P1 Ru1 122.58(12) . . ?
C2 P1 Ru1 108.99(11) . . ?
C16 P2 C11 112.95(15) . . ?
C16 P2 C12 107.42(16) . . ?
C11 P2 C12 105.08(16) . . ?
C16 P2 Ru1 101.11(11) . . ?
C11 P2 Ru1 108.36(11) . . ?
C12 P2 Ru1 122.12(12) . . ?
C20 N1 C21 115.2(2) . . ?
C20 N1 Ru1 116.8(2) . . ?
C21 N1 Ru1 127.6(2) . . ?
O1 C1 Ru1 173.7(3) . . ?
C3 C2 C5 112.8(5) . . ?
C4B C2 C5B 111.9(5) . . ?
C4B C2 C3B 108.9(5) . . ?
C5B C2 C3B 103.0(5) . . ?
C3 C2 C4 106.9(5) . . ?
C5 C2 C4 106.0(5) . . ?
C4B C2 P1 113.1(4) . . ?
C3 C2 P1 108.8(4) . . ?
C5 C2 P1 114.9(3) . . ?
C5B C2 P1 113.9(3) . . ?
C3B C2 P1 105.2(4) . . ?
C4 C2 P1 106.9(3) . . ?
C7 C6 C8 109.6(3) . . ?
C7 C6 C9 106.7(3) . . ?
C8 C6 C9 107.5(4) . . ?
C7 C6 P1 111.1(2) . . ?
C8 C6 P1 113.9(3) . . ?
C9 C6 P1 107.7(2) . . ?
C11 C10 P1 113.1(2) . . ?
C10 C11 P2 110.1(2) . . ?
C15 C12 C14 109.6(3) . . ?
C15 C12 C13 109.3(3) . . ?
C14 C12 C13 109.1(3) . . ?
C15 C12 P2 109.6(2) . . ?
C14 C12 P2 111.2(2) . . ?
C13 C12 P2 107.9(2) . . ?
C20 C16 C17 110.7(3) . . ?
C20 C16 P2 113.0(2) . . ?
C17 C16 P2 135.2(2) . . ?
C16 C17 C18 102.2(3) . . ?
C19 C18 C17 104.6(3) . . ?
C20 C19 C18 103.0(3) . . ?
C16 C20 N1 125.3(3) . . ?
C16 C20 C19 110.8(3) . . ?
N1 C20 C19 123.8(3) . . ?
C26 C21 C22 119.7(3) . . ?
C26 C21 N1 121.1(3) . . ?
C22 C21 N1 119.2(3) . . ?
C23 C22 C21 119.2(3) . . ?
C23 C22 C27 120.5(3) . . ?
C21 C22 C27 120.3(3) . . ?
C24 C23 C22 121.5(3) . . ?
C23 C24 C25 118.9(3) . . ?
C24 C25 C26 121.6(3) . . ?
C25 C26 C21 119.1(3) . . ?
C25 C26 C30 119.4(3) . . ?
C21 C26 C30 121.5(3) . . ?
C22 C27 C28 113.6(3) . . ?
C22 C27 C29 110.2(3) . . ?
C28 C27 C29 110.6(3) . . ?
C26 C30 C32 111.3(3) . . ?
C26 C30 C31 111.9(3) . . ?
C32 C30 C31 109.5(3) . . ?

_refine_diff_density_max         0.636
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-4

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1483801'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H53 N O P2 Ru'
_chemical_formula_weight         630.76

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'
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.4375(9)
_cell_length_b                   18.7399(19)
_cell_length_c                   14.7262(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.732(2)
_cell_angle_gamma                90
_cell_volume                     3119.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    14243
_cell_measurement_theta_min      1.399
_cell_measurement_theta_max      27.494

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.630
_shelx_estimated_absorpt_T_min   0.884
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6741
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            28480
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.399
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14243
_reflns_number_gt                11454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0326P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4670 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.001(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14243
_refine_ls_number_parameters     699
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.001
_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
Ru1 Ru 0.93863(4) 1.00414(3) 0.50212(3) 0.01409(12) Uani 1 1 d . . . . .
Ru2 Ru 0.47492(4) 0.98145(3) 0.98890(3) 0.01966(14) Uani 1 1 d . . . . .
P1 P 0.81046(14) 1.09215(10) 0.42173(12) 0.0146(4) Uani 1 1 d . . . . .
P2 P 1.01568(13) 0.99855(12) 0.36083(11) 0.0203(4) Uani 1 1 d . . . . .
P3 P 0.49487(13) 0.97785(11) 0.82926(10) 0.0161(3) Uani 1 1 d . . . . .
P4 P 0.37025(16) 1.08922(11) 0.94634(12) 0.0201(4) Uani 1 1 d . . . . .
N1 N 0.8500(4) 0.9060(3) 0.4487(4) 0.0116(12) Uani 1 1 d . . . . .
N2 N 0.2963(5) 0.9399(3) 0.9836(4) 0.0172(12) Uani 1 1 d . . . . .
O1 O 1.1072(4) 1.1081(3) 0.6079(4) 0.0378(15) Uani 1 1 d . . . . .
O2 O 0.7155(5) 1.0418(4) 1.0552(4) 0.0425(16) Uani 1 1 d . . . . .
C1 C 1.0378(6) 1.0729(4) 0.5643(5) 0.0244(18) Uani 1 1 d . . . . .
C2 C 0.8454(6) 1.1879(4) 0.4553(5) 0.0223(16) Uani 1 1 d . . . . .
C3 C 0.9689(6) 1.2055(4) 0.4286(6) 0.0308(19) Uani 1 1 d . . . . .
H3A H 1.0004 1.2487 0.4609 0.046 Uiso 1 1 calc R U . . .
H3B H 0.9610 1.2133 0.3622 0.046 Uiso 1 1 calc R U . . .
H3C H 1.0230 1.1656 0.4460 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7615(6) 1.2415(4) 0.4034(6) 0.0296(18) Uani 1 1 d . . . . .
H4A H 0.7938 1.2897 0.4143 0.044 Uiso 1 1 calc R U . . .
H4B H 0.6845 1.2386 0.4248 0.044 Uiso 1 1 calc R U . . .
H4C H 0.7517 1.2308 0.3375 0.044 Uiso 1 1 calc R U . . .
C5 C 0.8489(6) 1.2016(4) 0.5579(5) 0.0306(19) Uani 1 1 d . . . . .
H5A H 0.7691 1.1965 0.5738 0.046 Uiso 1 1 calc R U . . .
H5B H 0.8779 1.2501 0.5728 0.046 Uiso 1 1 calc R U . . .
H5C H 0.9019 1.1671 0.5931 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6442(5) 1.0796(4) 0.4164(5) 0.0171(15) Uani 1 1 d . . . . .
C7 C 0.5713(6) 1.1157(4) 0.3324(5) 0.0268(17) Uani 1 1 d . . . . .
H7A H 0.5818 1.1676 0.3372 0.040 Uiso 1 1 calc R U . . .
H7B H 0.4875 1.1040 0.3305 0.040 Uiso 1 1 calc R U . . .
H7C H 0.5983 1.0986 0.2762 0.040 Uiso 1 1 calc R U . . .
C8 C 0.6033(6) 1.1070(4) 0.5041(5) 0.0253(17) Uani 1 1 d . . . . .
H8A H 0.5256 1.0868 0.5092 0.038 Uiso 1 1 calc R U . . .
H8B H 0.5977 1.1592 0.5018 0.038 Uiso 1 1 calc R U . . .
H8C H 0.6604 1.0927 0.5574 0.038 Uiso 1 1 calc R U . . .
C9 C 0.6220(5) 0.9987(4) 0.4107(5) 0.0243(15) Uani 1 1 d . . . . .
H9A H 0.5372 0.9893 0.4075 0.036 Uiso 1 1 calc R U . . .
H9B H 0.6653 0.9756 0.4654 0.036 Uiso 1 1 calc R U . . .
H9C H 0.6494 0.9797 0.3557 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8272(6) 1.0877(4) 0.2984(5) 0.0209(16) Uani 1 1 d . . . . .
H10A H 0.7742 1.0501 0.2682 0.025 Uiso 1 1 calc R U . . .
H10B H 0.8019 1.1337 0.2688 0.025 Uiso 1 1 calc R U . . .
C11 C 0.9544(6) 1.0718(4) 0.2830(5) 0.0235(17) Uani 1 1 d . . . . .
H11A H 1.0038 1.1151 0.2956 0.028 Uiso 1 1 calc R U . . .
H11B H 0.9550 1.0577 0.2183 0.028 Uiso 1 1 calc R U . . .
C12 C 1.1773(5) 1.0016(5) 0.3496(5) 0.0300(17) Uani 1 1 d . . . . .
C13 C 1.2335(6) 0.9276(5) 0.3738(5) 0.033(2) Uani 1 1 d . . . . .
H13A H 1.2296 0.9166 0.4383 0.049 Uiso 1 1 calc R U . . .
H13B H 1.3164 0.9282 0.3640 0.049 Uiso 1 1 calc R U . . .
H13C H 1.1903 0.8912 0.3344 0.049 Uiso 1 1 calc R U . . .
C14 C 1.1960(6) 1.0195(6) 0.2515(6) 0.047(3) Uani 1 1 d . . . . .
H14A H 1.2808 1.0186 0.2476 0.070 Uiso 1 1 calc R U . . .
H14B H 1.1644 1.0672 0.2351 0.070 Uiso 1 1 calc R U . . .
H14C H 1.1549 0.9843 0.2090 0.070 Uiso 1 1 calc R U . . .
C15 C 1.2372(6) 1.0582(5) 0.4158(7) 0.042(2) Uani 1 1 d . . . . .
H15A H 1.1959 1.1038 0.4039 0.064 Uiso 1 1 calc R U . . .
H15B H 1.3199 1.0637 0.4067 0.064 Uiso 1 1 calc R U . . .
H15C H 1.2343 1.0433 0.4792 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9515(6) 0.9190(4) 0.3154(5) 0.0226(17) Uani 1 1 d . . . . .
C17 C 0.9627(6) 0.8789(4) 0.2271(5) 0.0260(17) Uani 1 1 d . . . . .
H17A H 1.0426 0.8845 0.2101 0.031 Uiso 1 1 calc R U . . .
H17B H 0.9029 0.8952 0.1756 0.031 Uiso 1 1 calc R U . . .
C18 C 0.9400(6) 0.8017(4) 0.2535(5) 0.0256(17) Uani 1 1 d . . . . .
H18A H 1.0151 0.7778 0.2790 0.031 Uiso 1 1 calc R U . . .
H18B H 0.9020 0.7745 0.1993 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8574(5) 0.8066(4) 0.3264(4) 0.0181(15) Uani 1 1 d . . . . .
H19A H 0.7735 0.8027 0.2979 0.022 Uiso 1 1 calc R U . . .
H19B H 0.8752 0.7686 0.3731 0.022 Uiso 1 1 calc R U . . .
C20 C 0.8839(5) 0.8802(4) 0.3687(4) 0.0188(15) Uani 1 1 d . . . . .
C21 C 0.8210(5) 0.8598(4) 0.5185(4) 0.0146(14) Uani 1 1 d . . . . .
C22 C 0.7273(5) 0.8094(4) 0.5106(4) 0.0142(13) Uani 1 1 d . . . . .
C23 C 0.7159(6) 0.7675(4) 0.5880(5) 0.0203(15) Uani 1 1 d . . . . .
H23 H 0.6576 0.7309 0.5821 0.024 Uiso 1 1 calc R U . . .
C24 C 0.7854(6) 0.7770(4) 0.6717(5) 0.0229(16) Uani 1 1 d . . . . .
H24 H 0.7757 0.7474 0.7224 0.028 Uiso 1 1 calc R U . . .
C25 C 0.8705(6) 0.8309(4) 0.6811(4) 0.0198(15) Uani 1 1 d . . . . .
H25 H 0.9165 0.8395 0.7394 0.024 Uiso 1 1 calc R U . . .
C26 C 0.8884(5) 0.8719(4) 0.6060(4) 0.0157(14) Uani 1 1 d . . . . .
C27 C 0.6317(5) 0.8011(4) 0.4271(4) 0.0168(14) Uani 1 1 d . . . . .
H27 H 0.6513 0.8336 0.3777 0.020 Uiso 1 1 calc R U . . .
C28 C 0.6226(6) 0.7249(4) 0.3889(5) 0.0235(16) Uani 1 1 d . . . . .
H28A H 0.5959 0.6928 0.4342 0.035 Uiso 1 1 calc R U . . .
H28B H 0.7004 0.7094 0.3762 0.035 Uiso 1 1 calc R U . . .
H28C H 0.5658 0.7237 0.3320 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5107(5) 0.8234(4) 0.4515(4) 0.0181(15) Uani 1 1 d . . . . .
H29A H 0.5150 0.8727 0.4738 0.027 Uiso 1 1 calc R U . . .
H29B H 0.4896 0.7918 0.4996 0.027 Uiso 1 1 calc R U . . .
H29C H 0.4505 0.8198 0.3968 0.027 Uiso 1 1 calc R U . . .
C30 C 0.9848(5) 0.9267(4) 0.6150(4) 0.0194(15) Uani 1 1 d . . . . .
C31 C 1.0701(6) 0.9247(4) 0.5542(5) 0.0223(17) Uani 1 1 d . . . . .
H31A H 1.0716 0.8808 0.5169 0.027 Uiso 1 1 calc R U . . .
H31B H 1.1499 0.9429 0.5787 0.027 Uiso 1 1 calc R U . . .
C32 C 1.0211(6) 0.9580(4) 0.7101(4) 0.0253(18) Uani 1 1 d . . . . .
H32A H 1.0815 0.9947 0.7077 0.038 Uiso 1 1 calc R U . . .
H32B H 1.0533 0.9201 0.7526 0.038 Uiso 1 1 calc R U . . .
H32C H 0.9519 0.9793 0.7315 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6252(7) 1.0189(5) 1.0232(5) 0.0293(19) Uani 1 1 d . . . . .
C34 C 0.6504(5) 0.9929(5) 0.8038(4) 0.0246(18) Uani 1 1 d . . . . .
C35 C 0.6832(6) 1.0712(5) 0.8239(6) 0.036(2) Uani 1 1 d . . . . .
H35A H 0.7671 1.0784 0.8199 0.054 Uiso 1 1 calc R U . . .
H35B H 0.6685 1.0835 0.8859 0.054 Uiso 1 1 calc R U . . .
H35C H 0.6350 1.1018 0.7790 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7391(6) 0.9427(5) 0.8617(5) 0.0300(19) Uani 1 1 d . . . . .
H36A H 0.7333 0.9488 0.9269 0.045 Uiso 1 1 calc R U . . .
H36B H 0.8196 0.9542 0.8512 0.045 Uiso 1 1 calc R U . . .
H36C H 0.7207 0.8931 0.8437 0.045 Uiso 1 1 calc R U . . .
C37 C 0.6625(6) 0.9811(5) 0.7011(4) 0.036(2) Uani 1 1 d . . . . .
H37A H 0.6474 0.9308 0.6851 0.053 Uiso 1 1 calc R U . . .
H37B H 0.7426 0.9939 0.6912 0.053 Uiso 1 1 calc R U . . .
H37C H 0.6050 1.0111 0.6624 0.053 Uiso 1 1 calc R U . . .
C38 C 0.4308(6) 0.8995(4) 0.7585(5) 0.0176(15) Uani 1 1 d . . . . .
C39 C 0.3155(6) 0.8803(4) 0.7940(5) 0.0254(17) Uani 1 1 d . . . . .
H39A H 0.3339 0.8604 0.8560 0.038 Uiso 1 1 calc R U . . .
H39B H 0.2719 0.8449 0.7530 0.038 Uiso 1 1 calc R U . . .
H39C H 0.2670 0.9233 0.7954 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4022(6) 0.9145(4) 0.6542(4) 0.0240(17) Uani 1 1 d . . . . .
H40A H 0.3553 0.9583 0.6440 0.036 Uiso 1 1 calc R U . . .
H40B H 0.3571 0.8745 0.6237 0.036 Uiso 1 1 calc R U . . .
H40C H 0.4761 0.9202 0.6289 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5119(6) 0.8335(4) 0.7744(5) 0.0245(16) Uani 1 1 d . . . . .
H41A H 0.4692 0.7914 0.7473 0.037 Uiso 1 1 calc R U . . .
H41B H 0.5355 0.8260 0.8405 0.037 Uiso 1 1 calc R U . . .
H41C H 0.5825 0.8411 0.7453 0.037 Uiso 1 1 calc R U . . .
C42 C 0.4065(6) 1.0519(4) 0.7700(5) 0.0207(16) Uani 1 1 d . . . . .
H42A H 0.4427 1.0667 0.7161 0.025 Uiso 1 1 calc R U . . .
H42B H 0.3258 1.0343 0.7473 0.025 Uiso 1 1 calc R U . . .
C43 C 0.3974(6) 1.1168(4) 0.8310(5) 0.0231(16) Uani 1 1 d . . . . .
H43A H 0.3320 1.1479 0.8024 0.028 Uiso 1 1 calc R U . . .
H43B H 0.4718 1.1446 0.8365 0.028 Uiso 1 1 calc R U . . .
C44 C 0.3888(6) 1.1764(4) 1.0111(5) 0.0255(17) Uani 1 1 d . . . . .
C45 C 0.3313(6) 1.1718(4) 1.0976(5) 0.0292(18) Uani 1 1 d . . . . .
H45A H 0.2495 1.1552 1.0815 0.044 Uiso 1 1 calc R U . . .
H45B H 0.3318 1.2190 1.1261 0.044 Uiso 1 1 calc R U . . .
H45C H 0.3756 1.1382 1.1408 0.044 Uiso 1 1 calc R U . . .
C46 C 0.3347(7) 1.2386(5) 0.9530(6) 0.037(2) Uani 1 1 d . . . . .
H46A H 0.3482 1.2829 0.9883 0.055 Uiso 1 1 calc R U . . .
H46B H 0.2495 1.2308 0.9360 0.055 Uiso 1 1 calc R U . . .
H46C H 0.3715 1.2421 0.8972 0.055 Uiso 1 1 calc R U . . .
C47 C 0.5231(6) 1.1903(4) 1.0385(6) 0.0335(19) Uani 1 1 d . . . . .
H47A H 0.5568 1.1544 1.0834 0.050 Uiso 1 1 calc R U . . .
H47B H 0.5353 1.2380 1.0657 0.050 Uiso 1 1 calc R U . . .
H47C H 0.5622 1.1873 0.9838 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2239(6) 1.0588(4) 0.9412(5) 0.0206(15) Uani 1 1 d . . . . .
C49 C 0.1064(6) 1.0978(4) 0.9252(5) 0.0269(17) Uani 1 1 d . . . . .
H49A H 0.0700 1.0960 0.8598 0.032 Uiso 1 1 calc R U . . .
H49B H 0.1154 1.1483 0.9450 0.032 Uiso 1 1 calc R U . . .
C50 C 0.0341(6) 1.0556(4) 0.9857(5) 0.0278(18) Uani 1 1 d . . . . .
H50A H 0.0472 1.0739 1.0495 0.033 Uiso 1 1 calc R U . . .
H50B H -0.0514 1.0582 0.9615 0.033 Uiso 1 1 calc R U . . .
C51 C 0.0793(5) 0.9796(4) 0.9820(4) 0.0232(14) Uani 1 1 d . . . . .
H51A H 0.0345 0.9531 0.9298 0.028 Uiso 1 1 calc R U . . .
H51B H 0.0733 0.9537 1.0398 0.028 Uiso 1 1 calc R U . . .
C52 C 0.2088(5) 0.9896(4) 0.9691(4) 0.0182(15) Uani 1 1 d . . . . .
C53 C 0.2881(6) 0.8792(4) 1.0404(4) 0.0164(14) Uani 1 1 d . . . . .
C54 C 0.2035(6) 0.8235(4) 1.0276(5) 0.0219(16) Uani 1 1 d . . . . .
C55 C 0.2088(7) 0.7697(4) 1.0938(5) 0.0312(18) Uani 1 1 d . . . . .
H55 H 0.1507 0.7331 1.0863 0.037 Uiso 1 1 calc R U . . .
C56 C 0.2966(7) 0.7683(4) 1.1702(5) 0.0345(19) Uani 1 1 d . . . . .
H56 H 0.2947 0.7336 1.2170 0.041 Uiso 1 1 calc R U . . .
C57 C 0.3861(7) 0.8177(4) 1.1771(5) 0.0281(18) Uani 1 1 d . . . . .
H57 H 0.4505 0.8143 1.2259 0.034 Uiso 1 1 calc R U . . .
C58 C 0.3832(6) 0.8722(4) 1.1138(4) 0.0216(16) Uani 1 1 d . . . . .
C59 C 0.1135(6) 0.8136(4) 0.9399(5) 0.0220(16) Uani 1 1 d . . . . .
H59 H 0.1184 0.8558 0.8992 0.026 Uiso 1 1 calc R U . . .
C60 C -0.0146(6) 0.8071(5) 0.9596(5) 0.0313(18) Uani 1 1 d . . . . .
H60A H -0.0367 0.8510 0.9890 0.047 Uiso 1 1 calc R U . . .
H60B H -0.0205 0.7665 1.0005 0.047 Uiso 1 1 calc R U . . .
H60C H -0.0680 0.7998 0.9017 0.047 Uiso 1 1 calc R U . . .
C61 C 0.1440(7) 0.7467(4) 0.8891(5) 0.0310(18) Uani 1 1 d . . . . .
H61A H 0.1313 0.7044 0.9253 0.047 Uiso 1 1 calc R U . . .
H61B H 0.2271 0.7488 0.8800 0.047 Uiso 1 1 calc R U . . .
H61C H 0.0932 0.7442 0.8292 0.047 Uiso 1 1 calc R U . . .
C62 C 0.4814(7) 0.9276(5) 1.1222(5) 0.0316(19) Uani 1 1 d . . . . .
C63 C 0.4430(7) 1.0029(5) 1.1270(5) 0.0356(19) Uani 1 1 d . . . . .
H63A H 0.4991 1.0358 1.1639 0.043 Uiso 1 1 calc R U . . .
H63B H 0.3596 1.0108 1.1350 0.043 Uiso 1 1 calc R U . . .
C64 C 0.5990(7) 0.9100(5) 1.1771(5) 0.034(2) Uani 1 1 d . . . . .
H64A H 0.5890 0.8998 1.2407 0.051 Uiso 1 1 calc R U . . .
H64B H 0.6527 0.9506 1.1758 0.051 Uiso 1 1 calc R U . . .
H64C H 0.6324 0.8681 1.1505 0.051 Uiso 1 1 calc R U . . .
H2 H 0.523(5) 0.894(4) 1.009(4) 0.012(16) Uiso 1 1 d . . . . .
H1 H 0.846(5) 1.010(4) 0.575(4) 0.032(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.863(8) . ?
Ru1 C31 2.172(7) . ?
Ru1 N1 2.188(6) . ?
Ru1 C30 2.210(7) . ?
Ru1 P2 2.3819(16) . ?
Ru1 P1 2.3966(18) . ?
Ru1 H1 1.62(6) . ?
Ru2 C33 1.855(8) . ?
Ru2 C63 2.157(7) . ?
Ru2 N2 2.176(5) . ?
Ru2 C62 2.199(7) . ?
Ru2 P4 2.383(2) . ?
Ru2 P3 2.3972(16) . ?
Ru2 H2 1.74(7) . ?
P1 C10 1.857(7) . ?
P1 C2 1.888(7) . ?
P1 C6 1.906(6) . ?
P2 C16 1.749(8) . ?
P2 C11 1.856(7) . ?
P2 C12 1.882(6) . ?
P3 C42 1.855(7) . ?
P3 C38 1.883(7) . ?
P3 C34 1.894(6) . ?
P4 C48 1.759(7) . ?
P4 C43 1.847(7) . ?
P4 C44 1.887(8) . ?
N1 C20 1.381(8) . ?
N1 C21 1.422(8) . ?
N2 C52 1.360(8) . ?
N2 C53 1.423(8) . ?
O1 C1 1.150(9) . ?
O2 C33 1.151(9) . ?
C2 C4 1.513(10) . ?
C2 C5 1.528(10) . ?
C2 C3 1.557(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C8 1.527(9) . ?
C6 C9 1.537(10) . ?
C6 C7 1.539(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.536(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C14 1.529(10) . ?
C12 C15 1.531(12) . ?
C12 C13 1.547(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C20 1.388(10) . ?
C16 C17 1.524(10) . ?
C17 C18 1.530(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.536(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.526(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C26 1.416(9) . ?
C21 C22 1.420(9) . ?
C22 C23 1.406(9) . ?
C22 C27 1.524(9) . ?
C23 C24 1.374(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(9) . ?
C25 H25 0.9500 . ?
C26 C30 1.498(10) . ?
C27 C28 1.532(10) . ?
C27 C29 1.540(9) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.422(9) . ?
C30 C32 1.517(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 C35 1.532(12) . ?
C34 C36 1.543(10) . ?
C34 C37 1.555(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.533(9) . ?
C38 C41 1.542(10) . ?
C38 C40 1.547(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.524(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C46 1.520(11) . ?
C44 C45 1.522(10) . ?
C44 C47 1.550(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C52 1.378(10) . ?
C48 C49 1.518(10) . ?
C49 C50 1.526(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.518(11) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.534(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C53 C54 1.416(10) . ?
C53 C58 1.419(9) . ?
C54 C55 1.397(10) . ?
C54 C59 1.536(9) . ?
C55 C56 1.391(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.372(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.380(10) . ?
C57 H57 0.9500 . ?
C58 C62 1.520(11) . ?
C59 C61 1.527(11) . ?
C59 C60 1.540(10) . ?
C59 H59 1.0000 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.484(13) . ?
C62 C64 1.497(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
C1 Ru1 C31 87.9(3) . . ?
C1 Ru1 N1 166.5(2) . . ?
C31 Ru1 N1 79.0(3) . . ?
C1 Ru1 C30 91.5(3) . . ?
C31 Ru1 C30 37.9(2) . . ?
N1 Ru1 C30 76.3(2) . . ?
C1 Ru1 P2 100.5(2) . . ?
C31 Ru1 P2 87.14(19) . . ?
N1 Ru1 P2 82.02(14) . . ?
C30 Ru1 P2 123.40(18) . . ?
C1 Ru1 P1 92.7(2) . . ?
C31 Ru1 P1 170.09(19) . . ?
N1 Ru1 P1 100.69(15) . . ?
C30 Ru1 P1 151.89(18) . . ?
P2 Ru1 P1 83.02(6) . . ?
C1 Ru1 H1 92(3) . . ?
C31 Ru1 H1 107(3) . . ?
N1 Ru1 H1 89(3) . . ?
C30 Ru1 H1 70(3) . . ?
P2 Ru1 H1 161(2) . . ?
P1 Ru1 H1 82(3) . . ?
C33 Ru2 C63 87.4(3) . . ?
C33 Ru2 N2 166.2(3) . . ?
C63 Ru2 N2 78.9(3) . . ?
C33 Ru2 C62 91.5(3) . . ?
C63 Ru2 C62 39.8(3) . . ?
N2 Ru2 C62 76.8(2) . . ?
C33 Ru2 P4 99.1(3) . . ?
C63 Ru2 P4 86.5(2) . . ?
N2 Ru2 P4 82.09(16) . . ?
C62 Ru2 P4 124.9(2) . . ?
C33 Ru2 P3 93.2(2) . . ?
C63 Ru2 P3 169.9(3) . . ?
N2 Ru2 P3 100.57(14) . . ?
C62 Ru2 P3 150.2(2) . . ?
P4 Ru2 P3 83.38(7) . . ?
C33 Ru2 H2 93(2) . . ?
C63 Ru2 H2 96(2) . . ?
N2 Ru2 H2 87(2) . . ?
C62 Ru2 H2 56(2) . . ?
P4 Ru2 H2 168(2) . . ?
P3 Ru2 H2 94(2) . . ?
C10 P1 C2 104.4(3) . . ?
C10 P1 C6 101.8(3) . . ?
C2 P1 C6 107.4(3) . . ?
C10 P1 Ru1 107.8(2) . . ?
C2 P1 Ru1 115.8(2) . . ?
C6 P1 Ru1 117.8(2) . . ?
C16 P2 C11 107.3(4) . . ?
C16 P2 C12 110.7(4) . . ?
C11 P2 C12 101.9(3) . . ?
C16 P2 Ru1 100.5(2) . . ?
C11 P2 Ru1 110.6(2) . . ?
C12 P2 Ru1 125.0(2) . . ?
C42 P3 C38 100.7(3) . . ?
C42 P3 C34 104.9(3) . . ?
C38 P3 C34 107.8(3) . . ?
C42 P3 Ru2 108.3(2) . . ?
C38 P3 Ru2 118.5(2) . . ?
C34 P3 Ru2 115.0(2) . . ?
C48 P4 C43 110.1(3) . . ?
C48 P4 C44 109.6(3) . . ?
C43 P4 C44 101.6(3) . . ?
C48 P4 Ru2 100.0(3) . . ?
C43 P4 Ru2 109.4(3) . . ?
C44 P4 Ru2 126.0(2) . . ?
C20 N1 C21 122.0(6) . . ?
C20 N1 Ru1 115.2(4) . . ?
C21 N1 Ru1 113.5(4) . . ?
C52 N2 C53 121.8(5) . . ?
C52 N2 Ru2 115.2(4) . . ?
C53 N2 Ru2 114.2(4) . . ?
O1 C1 Ru1 171.3(7) . . ?
C4 C2 C5 107.9(6) . . ?
C4 C2 C3 105.2(6) . . ?
C5 C2 C3 109.0(6) . . ?
C4 C2 P1 113.9(5) . . ?
C5 C2 P1 113.0(5) . . ?
C3 C2 P1 107.4(5) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C9 108.0(6) . . ?
C8 C6 C7 109.4(6) . . ?
C9 C6 C7 109.0(6) . . ?
C8 C6 P1 110.8(5) . . ?
C9 C6 P1 106.2(4) . . ?
C7 C6 P1 113.2(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 113.2(5) . . ?
C11 C10 H10A 108.9 . . ?
P1 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
P1 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C10 C11 P2 109.2(5) . . ?
C10 C11 H11A 109.8 . . ?
P2 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
P2 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C14 C12 C15 109.7(7) . . ?
C14 C12 C13 107.6(7) . . ?
C15 C12 C13 110.1(6) . . ?
C14 C12 P2 111.7(5) . . ?
C15 C12 P2 108.4(5) . . ?
C13 C12 P2 109.4(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 110.5(7) . . ?
C20 C16 P2 117.9(6) . . ?
C17 C16 P2 131.5(5) . . ?
C16 C17 C18 102.1(6) . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C17 C18 C19 105.5(6) . . ?
C17 C18 H18A 110.6 . . ?
C19 C18 H18A 110.6 . . ?
C17 C18 H18B 110.6 . . ?
C19 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?
C20 C19 C18 103.5(6) . . ?
C20 C19 H19A 111.1 . . ?
C18 C19 H19A 111.1 . . ?
C20 C19 H19B 111.1 . . ?
C18 C19 H19B 111.1 . . ?
H19A C19 H19B 109.0 . . ?
N1 C20 C16 123.5(7) . . ?
N1 C20 C19 126.9(6) . . ?
C16 C20 C19 109.6(6) . . ?
C26 C21 C22 118.8(6) . . ?
C26 C21 N1 113.9(6) . . ?
C22 C21 N1 127.1(6) . . ?
C23 C22 C21 117.9(6) . . ?
C23 C22 C27 117.0(6) . . ?
C21 C22 C27 125.0(6) . . ?
C24 C23 C22 122.8(7) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C23 C24 C25 118.9(7) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.5(6) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.7(6) . . ?
C25 C26 C30 120.3(6) . . ?
C21 C26 C30 118.9(6) . . ?
C22 C27 C28 113.1(6) . . ?
C22 C27 C29 110.1(5) . . ?
C28 C27 C29 109.0(5) . . ?
C22 C27 H27 108.2 . . ?
C28 C27 H27 108.2 . . ?
C29 C27 H27 108.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C26 119.4(6) . . ?
C31 C30 C32 118.3(6) . . ?
C26 C30 C32 116.2(6) . . ?
C31 C30 Ru1 69.6(4) . . ?
C26 C30 Ru1 107.1(4) . . ?
C32 C30 Ru1 116.2(5) . . ?
C30 C31 Ru1 72.5(4) . . ?
C30 C31 H31A 116.3 . . ?
Ru1 C31 H31A 116.3 . . ?
C30 C31 H31B 116.3 . . ?
Ru1 C31 H31B 116.3 . . ?
H31A C31 H31B 113.3 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O2 C33 Ru2 171.7(7) . . ?
C35 C34 C36 110.9(6) . . ?
C35 C34 C37 105.6(6) . . ?
C36 C34 C37 107.6(6) . . ?
C35 C34 P3 108.3(5) . . ?
C36 C34 P3 111.0(5) . . ?
C37 C34 P3 113.3(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C41 106.8(6) . . ?
C39 C38 C40 108.5(5) . . ?
C41 C38 C40 109.1(6) . . ?
C39 C38 P3 106.1(5) . . ?
C41 C38 P3 111.5(5) . . ?
C40 C38 P3 114.4(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 P3 113.7(5) . . ?
C43 C42 H42A 108.8 . . ?
P3 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
P3 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C42 C43 P4 110.7(5) . . ?
C42 C43 H43A 109.5 . . ?
P4 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
P4 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C46 C44 C45 108.9(7) . . ?
C46 C44 C47 108.7(7) . . ?
C45 C44 C47 109.2(6) . . ?
C46 C44 P4 112.0(5) . . ?
C45 C44 P4 110.1(5) . . ?
C47 C44 P4 108.0(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C48 C49 110.6(6) . . ?
C52 C48 P4 117.0(5) . . ?
C49 C48 P4 131.7(6) . . ?
C48 C49 C50 101.8(6) . . ?
C48 C49 H49A 111.4 . . ?
C50 C49 H49A 111.4 . . ?
C48 C49 H49B 111.4 . . ?
C50 C49 H49B 111.4 . . ?
H49A C49 H49B 109.3 . . ?
C51 C50 C49 104.4(5) . . ?
C51 C50 H50A 110.9 . . ?
C49 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C49 C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
C50 C51 C52 103.3(6) . . ?
C50 C51 H51A 111.1 . . ?
C52 C51 H51A 111.1 . . ?
C50 C51 H51B 111.1 . . ?
C52 C51 H51B 111.1 . . ?
H51A C51 H51B 109.1 . . ?
N2 C52 C48 124.6(6) . . ?
N2 C52 C51 126.8(6) . . ?
C48 C52 C51 108.6(6) . . ?
C54 C53 C58 117.5(6) . . ?
C54 C53 N2 128.0(6) . . ?
C58 C53 N2 114.2(6) . . ?
C55 C54 C53 118.9(6) . . ?
C55 C54 C59 116.8(7) . . ?
C53 C54 C59 123.9(6) . . ?
C56 C55 C54 121.8(7) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C57 C56 C55 119.1(7) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 120.5(7) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C57 C58 C53 121.4(7) . . ?
C57 C58 C62 120.6(6) . . ?
C53 C58 C62 118.0(6) . . ?
C61 C59 C54 109.8(6) . . ?
C61 C59 C60 108.8(6) . . ?
C54 C59 C60 112.8(6) . . ?
C61 C59 H59 108.5 . . ?
C54 C59 H59 108.5 . . ?
C60 C59 H59 108.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C64 115.6(7) . . ?
C63 C62 C58 115.7(6) . . ?
C64 C62 C58 119.1(7) . . ?
C63 C62 Ru2 68.6(4) . . ?
C64 C62 Ru2 119.2(5) . . ?
C58 C62 Ru2 108.5(5) . . ?
C62 C63 Ru2 71.6(4) . . ?
C62 C63 H63A 116.4 . . ?
Ru2 C63 H63A 116.4 . . ?
C62 C63 H63B 116.4 . . ?
Ru2 C63 H63B 116.4 . . ?
H63A C63 H63B 113.4 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

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
C10 P1 C2 C4 62.2(6) . . . . ?
C6 P1 C2 C4 -45.4(6) . . . . ?
Ru1 P1 C2 C4 -179.4(5) . . . . ?
C10 P1 C2 C5 -174.2(5) . . . . ?
C6 P1 C2 C5 78.2(5) . . . . ?
Ru1 P1 C2 C5 -55.8(5) . . . . ?
C10 P1 C2 C3 -54.0(5) . . . . ?
C6 P1 C2 C3 -161.5(5) . . . . ?
Ru1 P1 C2 C3 64.4(5) . . . . ?
C2 P1 C10 C11 87.2(6) . . . . ?
C6 P1 C10 C11 -161.1(6) . . . . ?
Ru1 P1 C10 C11 -36.5(6) . . . . ?
P1 C10 C11 P2 44.9(7) . . . . ?
C16 P2 C11 C10 75.3(6) . . . . ?
C12 P2 C11 C10 -168.3(5) . . . . ?
Ru1 P2 C11 C10 -33.4(6) . . . . ?
C16 P2 C12 C14 77.1(7) . . . . ?
C11 P2 C12 C14 -36.7(8) . . . . ?
Ru1 P2 C12 C14 -162.7(5) . . . . ?
C16 P2 C12 C15 -161.9(6) . . . . ?
C11 P2 C12 C15 84.2(6) . . . . ?
Ru1 P2 C12 C15 -41.8(7) . . . . ?
C16 P2 C12 C13 -41.8(6) . . . . ?
C11 P2 C12 C13 -155.7(5) . . . . ?
Ru1 P2 C12 C13 78.3(6) . . . . ?
C11 P2 C16 C20 -118.8(6) . . . . ?
C12 P2 C16 C20 130.7(5) . . . . ?
Ru1 P2 C16 C20 -3.2(6) . . . . ?
C11 P2 C16 C17 66.4(7) . . . . ?
C12 P2 C16 C17 -44.0(8) . . . . ?
Ru1 P2 C16 C17 -178.0(6) . . . . ?
C20 C16 C17 C18 -23.1(7) . . . . ?
P2 C16 C17 C18 152.0(6) . . . . ?
C16 C17 C18 C19 29.3(7) . . . . ?
C17 C18 C19 C20 -25.6(7) . . . . ?
C21 N1 C20 C16 -156.2(6) . . . . ?
Ru1 N1 C20 C16 -11.8(8) . . . . ?
C21 N1 C20 C19 22.3(9) . . . . ?
Ru1 N1 C20 C19 166.7(5) . . . . ?
C17 C16 C20 N1 -174.0(6) . . . . ?
P2 C16 C20 N1 10.1(9) . . . . ?
C17 C16 C20 C19 7.3(8) . . . . ?
P2 C16 C20 C19 -168.6(4) . . . . ?
C18 C19 C20 N1 -167.0(6) . . . . ?
C18 C19 C20 C16 11.7(7) . . . . ?
C20 N1 C21 C26 123.9(6) . . . . ?
Ru1 N1 C21 C26 -21.1(6) . . . . ?
C20 N1 C21 C22 -62.3(9) . . . . ?
Ru1 N1 C21 C22 152.8(5) . . . . ?
C26 C21 C22 C23 -8.0(9) . . . . ?
N1 C21 C22 C23 178.4(6) . . . . ?
C26 C21 C22 C27 167.0(6) . . . . ?
N1 C21 C22 C27 -6.6(10) . . . . ?
C21 C22 C23 C24 5.0(10) . . . . ?
C27 C22 C23 C24 -170.3(6) . . . . ?
C22 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C26 -3.0(10) . . . . ?
C24 C25 C26 C21 -0.1(10) . . . . ?
C24 C25 C26 C30 -176.3(6) . . . . ?
C22 C21 C26 C25 5.7(9) . . . . ?
N1 C21 C26 C25 -179.8(6) . . . . ?
C22 C21 C26 C30 -178.0(6) . . . . ?
N1 C21 C26 C30 -3.6(8) . . . . ?
C23 C22 C27 C28 -59.9(8) . . . . ?
C21 C22 C27 C28 125.1(7) . . . . ?
C23 C22 C27 C29 62.2(8) . . . . ?
C21 C22 C27 C29 -112.8(7) . . . . ?
C25 C26 C30 C31 125.7(7) . . . . ?
C21 C26 C30 C31 -50.6(9) . . . . ?
C25 C26 C30 C32 -26.7(9) . . . . ?
C21 C26 C30 C32 157.1(6) . . . . ?
C25 C26 C30 Ru1 -158.5(5) . . . . ?
C21 C26 C30 Ru1 25.3(7) . . . . ?
C26 C30 C31 Ru1 98.7(6) . . . . ?
C32 C30 C31 Ru1 -109.6(6) . . . . ?
C42 P3 C34 C35 48.6(5) . . . . ?
C38 P3 C34 C35 155.3(5) . . . . ?
Ru2 P3 C34 C35 -70.1(5) . . . . ?
C42 P3 C34 C36 170.6(5) . . . . ?
C38 P3 C34 C36 -82.8(6) . . . . ?
Ru2 P3 C34 C36 51.8(6) . . . . ?
C42 P3 C34 C37 -68.2(7) . . . . ?
C38 P3 C34 C37 38.4(7) . . . . ?
Ru2 P3 C34 C37 173.0(5) . . . . ?
C42 P3 C38 C39 -80.8(5) . . . . ?
C34 P3 C38 C39 169.7(5) . . . . ?
Ru2 P3 C38 C39 37.0(5) . . . . ?
C42 P3 C38 C41 163.3(5) . . . . ?
C34 P3 C38 C41 53.7(5) . . . . ?
Ru2 P3 C38 C41 -79.0(5) . . . . ?
C42 P3 C38 C40 38.8(5) . . . . ?
C34 P3 C38 C40 -70.7(5) . . . . ?
Ru2 P3 C38 C40 156.6(4) . . . . ?
C38 P3 C42 C43 155.3(5) . . . . ?
C34 P3 C42 C43 -92.9(5) . . . . ?
Ru2 P3 C42 C43 30.3(6) . . . . ?
P3 C42 C43 P4 -42.8(6) . . . . ?
C48 P4 C43 C42 -73.1(6) . . . . ?
C44 P4 C43 C42 170.8(5) . . . . ?
Ru2 P4 C43 C42 35.8(5) . . . . ?
C48 P4 C44 C46 -76.4(6) . . . . ?
C43 P4 C44 C46 40.0(6) . . . . ?
Ru2 P4 C44 C46 164.5(4) . . . . ?
C48 P4 C44 C45 44.8(6) . . . . ?
C43 P4 C44 C45 161.2(5) . . . . ?
Ru2 P4 C44 C45 -74.3(6) . . . . ?
C48 P4 C44 C47 163.9(5) . . . . ?
C43 P4 C44 C47 -79.7(5) . . . . ?
Ru2 P4 C44 C47 44.9(6) . . . . ?
C43 P4 C48 C52 120.8(5) . . . . ?
C44 P4 C48 C52 -128.3(5) . . . . ?
Ru2 P4 C48 C52 5.8(5) . . . . ?
C43 P4 C48 C49 -70.2(7) . . . . ?
C44 P4 C48 C49 40.7(8) . . . . ?
Ru2 P4 C48 C49 174.8(6) . . . . ?
C52 C48 C49 C50 23.9(7) . . . . ?
P4 C48 C49 C50 -145.6(6) . . . . ?
C48 C49 C50 C51 -32.9(7) . . . . ?
C49 C50 C51 C52 30.5(7) . . . . ?
C53 N2 C52 C48 158.3(6) . . . . ?
Ru2 N2 C52 C48 12.8(8) . . . . ?
C53 N2 C52 C51 -20.7(9) . . . . ?
Ru2 N2 C52 C51 -166.2(5) . . . . ?
C49 C48 C52 N2 175.9(6) . . . . ?
P4 C48 C52 N2 -12.8(9) . . . . ?
C49 C48 C52 C51 -5.0(7) . . . . ?
P4 C48 C52 C51 166.3(4) . . . . ?
C50 C51 C52 N2 162.9(6) . . . . ?
C50 C51 C52 C48 -16.2(7) . . . . ?
C52 N2 C53 C54 62.2(9) . . . . ?
Ru2 N2 C53 C54 -152.0(6) . . . . ?
C52 N2 C53 C58 -123.5(6) . . . . ?
Ru2 N2 C53 C58 22.3(7) . . . . ?
C58 C53 C54 C55 8.1(10) . . . . ?
N2 C53 C54 C55 -177.8(7) . . . . ?
C58 C53 C54 C59 -164.9(6) . . . . ?
N2 C53 C54 C59 9.3(11) . . . . ?
C53 C54 C55 C56 -1.9(12) . . . . ?
C59 C54 C55 C56 171.6(7) . . . . ?
C54 C55 C56 C57 -5.4(13) . . . . ?
C55 C56 C57 C58 6.1(12) . . . . ?
C56 C57 C58 C53 0.4(11) . . . . ?
C56 C57 C58 C62 179.1(7) . . . . ?
C54 C53 C58 C57 -7.6(10) . . . . ?
N2 C53 C58 C57 177.5(6) . . . . ?
C54 C53 C58 C62 173.7(6) . . . . ?
N2 C53 C58 C62 -1.2(9) . . . . ?
C55 C54 C59 C61 -62.2(8) . . . . ?
C53 C54 C59 C61 110.9(8) . . . . ?
C55 C54 C59 C60 59.3(9) . . . . ?
C53 C54 C59 C60 -127.6(7) . . . . ?
C57 C58 C62 C63 -123.6(8) . . . . ?
C53 C58 C62 C63 55.2(9) . . . . ?
C57 C58 C62 C64 21.1(11) . . . . ?
C53 C58 C62 C64 -160.2(7) . . . . ?
C57 C58 C62 Ru2 161.9(6) . . . . ?
C53 C58 C62 Ru2 -19.4(8) . . . . ?
C64 C62 C63 Ru2 113.2(6) . . . . ?
C58 C62 C63 Ru2 -100.9(6) . . . . ?

_refine_diff_density_max         2.358
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-4

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1483802'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H57 N O2 P2 Ru'
_chemical_formula_weight         662.80

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.485(5)
_cell_length_b                   9.699(2)
_cell_length_c                   16.385(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.632(15)
_cell_angle_gamma                90
_cell_volume                     3385.9(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10274
_cell_measurement_theta_min      0.956
_cell_measurement_theta_max      30.720

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow-Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.586
_shelx_estimated_absorpt_T_min   0.877
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5185
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            37794
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         0.956
_diffrn_reflns_theta_max         30.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10274
_reflns_number_gt                6614
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0607P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10274
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.978
_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
Ru1 Ru 0.66431(2) 0.52036(3) 0.26078(2) 0.01580(8) Uani 1 1 d . . . . .
P1 P 0.63459(4) 0.29062(8) 0.21084(6) 0.01717(19) Uani 1 1 d . . . . .
P2 P 0.72882(4) 0.51196(8) 0.17014(6) 0.01647(18) Uani 1 1 d . . . . .
N1 N 0.83203(13) 0.6292(3) 0.34944(19) 0.0208(7) Uani 1 1 d . . . . .
O1 O 0.62294(14) 0.5048(3) 0.4199(2) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.55750(12) 0.7096(3) 0.15874(19) 0.0377(7) Uani 1 1 d . . . . .
C1 C 0.63562(16) 0.5117(3) 0.3578(3) 0.0240(8) Uani 1 1 d . . . . .
C2 C 0.59669(15) 0.6333(3) 0.1927(2) 0.0226(7) Uani 1 1 d . . . . .
C3 C 0.64955(16) 0.1524(3) 0.2969(2) 0.0278(8) Uani 1 1 d . . . . .
C4 C 0.71013(18) 0.1905(4) 0.3696(3) 0.0361(10) Uani 1 1 d . . . . .
H4A H 0.7028 0.2734 0.3992 0.054 Uiso 1 1 calc R U . . .
H4B H 0.7438 0.2082 0.3450 0.054 Uiso 1 1 calc R U . . .
H4C H 0.7223 0.1140 0.4107 0.054 Uiso 1 1 calc R U . . .
C5 C 0.6603(2) 0.0085(4) 0.2656(3) 0.0418(12) Uani 1 1 d . . . . .
H5A H 0.6649 -0.0585 0.3121 0.063 Uiso 1 1 calc R U . . .
H5B H 0.6986 0.0090 0.2491 0.063 Uiso 1 1 calc R U . . .
H5C H 0.6244 -0.0172 0.2158 0.063 Uiso 1 1 calc R U . . .
C6 C 0.59605(19) 0.1479(4) 0.3356(3) 0.0365(10) Uani 1 1 d . . . . .
H6A H 0.6075 0.0861 0.3855 0.055 Uiso 1 1 calc R U . . .
H6B H 0.5578 0.1139 0.2923 0.055 Uiso 1 1 calc R U . . .
H6C H 0.5886 0.2408 0.3537 0.055 Uiso 1 1 calc R U . . .
C7 C 0.55277(16) 0.2636(4) 0.1328(2) 0.0246(8) Uani 1 1 d . . . . .
C8 C 0.55013(17) 0.3402(4) 0.0500(2) 0.0339(9) Uani 1 1 d . . . . .
H8A H 0.5759 0.2915 0.0211 0.051 Uiso 1 1 calc R U . . .
H8B H 0.5661 0.4341 0.0642 0.051 Uiso 1 1 calc R U . . .
H8C H 0.5066 0.3440 0.0117 0.051 Uiso 1 1 calc R U . . .
C9 C 0.50416(16) 0.3284(4) 0.1692(3) 0.0360(10) Uani 1 1 d . . . . .
H9A H 0.5162 0.4238 0.1865 0.054 Uiso 1 1 calc R U . . .
H9B H 0.5026 0.2754 0.2194 0.054 Uiso 1 1 calc R U . . .
H9C H 0.4628 0.3272 0.1250 0.054 Uiso 1 1 calc R U . . .
C10 C 0.53486(18) 0.1125(4) 0.1077(3) 0.0375(10) Uani 1 1 d . . . . .
H10A H 0.4943 0.1095 0.0617 0.056 Uiso 1 1 calc R U . . .
H10B H 0.5317 0.0621 0.1580 0.056 Uiso 1 1 calc R U . . .
H10C H 0.5671 0.0698 0.0875 0.056 Uiso 1 1 calc R U . . .
C11 C 0.68919(15) 0.2387(3) 0.1515(2) 0.0242(8) Uani 1 1 d . . . . .
H11A H 0.7282 0.2016 0.1931 0.029 Uiso 1 1 calc R U . . .
H11B H 0.6695 0.1639 0.1106 0.029 Uiso 1 1 calc R U . . .
C12 C 0.70603(15) 0.3571(3) 0.1020(2) 0.0219(7) Uani 1 1 d . . . . .
H12A H 0.6695 0.3790 0.0509 0.026 Uiso 1 1 calc R U . . .
H12B H 0.7412 0.3289 0.0816 0.026 Uiso 1 1 calc R U . . .
C13 C 0.72487(15) 0.6561(3) 0.0919(2) 0.0210(7) Uani 1 1 d . . . . .
C14 C 0.73969(19) 0.7896(4) 0.1437(3) 0.0338(9) Uani 1 1 d . . . . .
H14A H 0.7358 0.8677 0.1045 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7826 0.7855 0.1839 0.051 Uiso 1 1 calc R U . . .
H14C H 0.7101 0.8012 0.1761 0.051 Uiso 1 1 calc R U . . .
C15 C 0.77253(17) 0.6374(4) 0.0439(3) 0.0309(9) Uani 1 1 d . . . . .
H15A H 0.7671 0.7111 0.0011 0.046 Uiso 1 1 calc R U . . .
H15B H 0.7659 0.5478 0.0147 0.046 Uiso 1 1 calc R U . . .
H15C H 0.8151 0.6415 0.0850 0.046 Uiso 1 1 calc R U . . .
C16 C 0.65856(16) 0.6653(4) 0.0268(3) 0.0347(9) Uani 1 1 d . . . . .
H16A H 0.6280 0.6749 0.0577 0.052 Uiso 1 1 calc R U . . .
H16B H 0.6495 0.5813 -0.0083 0.052 Uiso 1 1 calc R U . . .
H16C H 0.6558 0.7455 -0.0105 0.052 Uiso 1 1 calc R U . . .
C17 C 0.81186(15) 0.4857(3) 0.2210(2) 0.0178(7) Uani 1 1 d . . . . .
C18 C 0.85142(15) 0.3902(4) 0.1844(2) 0.0244(8) Uani 1 1 d . . . . .
H18A H 0.8433 0.2922 0.1940 0.029 Uiso 1 1 calc R U . . .
H18B H 0.8423 0.4059 0.1219 0.029 Uiso 1 1 calc R U . . .
C19 C 0.91898(16) 0.4296(4) 0.2344(3) 0.0316(9) Uani 1 1 d . . . . .
H19A H 0.9462 0.3469 0.2469 0.038 Uiso 1 1 calc R U . . .
H19B H 0.9356 0.4958 0.2010 0.038 Uiso 1 1 calc R U . . .
C20 C 0.91641(15) 0.4949(4) 0.3171(2) 0.0232(8) Uani 1 1 d . . . . .
H20A H 0.9456 0.5740 0.3337 0.028 Uiso 1 1 calc R U . . .
H20B H 0.9271 0.4270 0.3647 0.028 Uiso 1 1 calc R U . . .
C21 C 0.84855(14) 0.5422(3) 0.2952(2) 0.0178(7) Uani 1 1 d . . . . .
C22 C 0.87361(13) 0.6776(3) 0.4290(2) 0.0186(7) Uani 1 1 d . . . . .
C23 C 0.89379(14) 0.8161(3) 0.4342(2) 0.0196(7) Uani 1 1 d . . . . .
C24 C 0.93404(14) 0.8633(3) 0.5124(2) 0.0237(8) Uani 1 1 d . . . . .
H24 H 0.9479 0.9564 0.5176 0.028 Uiso 1 1 calc R U . . .
C25 C 0.95399(15) 0.7774(3) 0.5822(2) 0.0249(8) Uani 1 1 d . . . . .
H25 H 0.9821 0.8109 0.6349 0.030 Uiso 1 1 calc R U . . .
C26 C 0.93344(15) 0.6419(4) 0.5764(2) 0.0227(7) Uani 1 1 d . . . . .
H26 H 0.9473 0.5840 0.6257 0.027 Uiso 1 1 calc R U . . .
C27 C 0.89316(14) 0.5896(3) 0.5003(2) 0.0201(7) Uani 1 1 d . . . . .
C28 C 0.87195(15) 0.9104(4) 0.3565(2) 0.0259(8) Uani 1 1 d . . . . .
H28 H 0.8281 0.8832 0.3227 0.031 Uiso 1 1 calc R U . . .
C29 C 0.91271(19) 0.8910(5) 0.2985(3) 0.0416(10) Uani 1 1 d . . . . .
H29A H 0.9567 0.9095 0.3315 0.062 Uiso 1 1 calc R U . . .
H29B H 0.8990 0.9549 0.2498 0.062 Uiso 1 1 calc R U . . .
H29C H 0.9086 0.7960 0.2770 0.062 Uiso 1 1 calc R U . . .
C30 C 0.87096(18) 1.0634(4) 0.3799(3) 0.0356(9) Uani 1 1 d . . . . .
H30A H 0.8463 1.0752 0.4191 0.053 Uiso 1 1 calc R U . . .
H30B H 0.8520 1.1173 0.3275 0.053 Uiso 1 1 calc R U . . .
H30C H 0.9140 1.0954 0.4082 0.053 Uiso 1 1 calc R U . . .
C31 C 0.86837(15) 0.4424(3) 0.4977(2) 0.0222(7) Uani 1 1 d . . . . .
H31 H 0.8524 0.4131 0.4360 0.027 Uiso 1 1 calc R U . . .
C32 C 0.81311(16) 0.4388(4) 0.5331(3) 0.0289(8) Uani 1 1 d . . . . .
H32A H 0.8272 0.4690 0.5933 0.043 Uiso 1 1 calc R U . . .
H32B H 0.7968 0.3445 0.5295 0.043 Uiso 1 1 calc R U . . .
H32C H 0.7799 0.5006 0.4990 0.043 Uiso 1 1 calc R U . . .
C33 C 0.91988(16) 0.3398(4) 0.5458(3) 0.0320(9) Uani 1 1 d . . . . .
H33A H 0.9557 0.3482 0.5244 0.048 Uiso 1 1 calc R U . . .
H33B H 0.9033 0.2456 0.5360 0.048 Uiso 1 1 calc R U . . .
H33C H 0.9334 0.3602 0.6076 0.048 Uiso 1 1 calc R U . . .
H1A H 0.7988(15) 0.635(3) 0.344(2) 0.009(9) Uiso 1 1 d . . . . .
H1 H 0.7234(15) 0.456(3) 0.326(2) 0.022(9) Uiso 1 1 d . . . . .
H2 H 0.7033(18) 0.661(4) 0.306(3) 0.052(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.898(4) . ?
Ru1 C2 1.916(3) . ?
Ru1 P2 2.3861(11) . ?
Ru1 P1 2.3941(10) . ?
P1 C11 1.862(3) . ?
P1 C7 1.894(3) . ?
P1 C3 1.896(4) . ?
P2 C17 1.803(3) . ?
P2 C12 1.844(3) . ?
P2 C13 1.879(3) . ?
N1 C21 1.361(4) . ?
N1 C22 1.420(4) . ?
O1 C1 1.144(5) . ?
O2 C2 1.149(4) . ?
C3 C6 1.530(5) . ?
C3 C5 1.532(5) . ?
C3 C4 1.541(5) . ?
C7 C8 1.531(5) . ?
C7 C9 1.537(5) . ?
C7 C10 1.540(5) . ?
C11 C12 1.522(5) . ?
C13 C14 1.526(5) . ?
C13 C15 1.530(5) . ?
C13 C16 1.534(5) . ?
C17 C21 1.348(5) . ?
C17 C18 1.533(4) . ?
C18 C19 1.526(5) . ?
C19 C20 1.513(5) . ?
C20 C21 1.523(4) . ?
C22 C27 1.399(5) . ?
C22 C23 1.411(4) . ?
C23 C24 1.389(5) . ?
C23 C28 1.516(5) . ?
C24 C25 1.369(5) . ?
C25 C26 1.386(5) . ?
C26 C27 1.383(5) . ?
C27 C31 1.528(5) . ?
C28 C29 1.529(5) . ?
C28 C30 1.534(5) . ?
C31 C32 1.530(5) . ?
C31 C33 1.539(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C2 95.39(15) . . ?
C1 Ru1 P2 163.00(11) . . ?
C2 Ru1 P2 100.62(11) . . ?
C1 Ru1 P1 96.46(10) . . ?
C2 Ru1 P1 104.48(10) . . ?
P2 Ru1 P1 85.08(3) . . ?
C11 P1 C7 105.66(16) . . ?
C11 P1 C3 101.93(16) . . ?
C7 P1 C3 107.92(16) . . ?
C11 P1 Ru1 105.76(10) . . ?
C7 P1 Ru1 117.69(11) . . ?
C3 P1 Ru1 116.12(12) . . ?
C17 P2 C12 102.19(15) . . ?
C17 P2 C13 103.69(15) . . ?
C12 P2 C13 104.43(17) . . ?
C17 P2 Ru1 117.57(12) . . ?
C12 P2 Ru1 107.35(11) . . ?
C13 P2 Ru1 119.57(11) . . ?
C21 N1 C22 124.6(3) . . ?
O1 C1 Ru1 174.8(3) . . ?
O2 C2 Ru1 173.3(3) . . ?
C6 C3 C5 110.0(3) . . ?
C6 C3 C4 107.7(3) . . ?
C5 C3 C4 106.3(3) . . ?
C6 C3 P1 110.6(2) . . ?
C5 C3 P1 113.9(3) . . ?
C4 C3 P1 108.0(2) . . ?
C8 C7 C9 108.3(3) . . ?
C8 C7 C10 107.0(3) . . ?
C9 C7 C10 109.5(3) . . ?
C8 C7 P1 106.6(2) . . ?
C9 C7 P1 109.8(2) . . ?
C10 C7 P1 115.3(3) . . ?
C12 C11 P1 113.1(2) . . ?
C11 C12 P2 111.1(2) . . ?
C14 C13 C15 108.8(3) . . ?
C14 C13 C16 109.2(3) . . ?
C15 C13 C16 109.5(3) . . ?
C14 C13 P2 107.3(2) . . ?
C15 C13 P2 112.0(2) . . ?
C16 C13 P2 109.9(2) . . ?
C21 C17 C18 109.5(3) . . ?
C21 C17 P2 127.2(3) . . ?
C18 C17 P2 123.3(2) . . ?
C19 C18 C17 104.0(3) . . ?
C20 C19 C18 105.6(3) . . ?
C19 C20 C21 103.7(3) . . ?
C17 C21 N1 128.7(3) . . ?
C17 C21 C20 111.6(3) . . ?
N1 C21 C20 119.7(3) . . ?
C27 C22 C23 121.4(3) . . ?
C27 C22 N1 120.2(3) . . ?
C23 C22 N1 118.3(3) . . ?
C24 C23 C22 118.1(3) . . ?
C24 C23 C28 121.1(3) . . ?
C22 C23 C28 120.8(3) . . ?
C25 C24 C23 120.8(3) . . ?
C24 C25 C26 120.5(3) . . ?
C27 C26 C25 121.1(3) . . ?
C26 C27 C22 118.0(3) . . ?
C26 C27 C31 119.7(3) . . ?
C22 C27 C31 122.2(3) . . ?
C23 C28 C29 110.5(3) . . ?
C23 C28 C30 113.6(3) . . ?
C29 C28 C30 109.5(3) . . ?
C27 C31 C32 110.1(3) . . ?
C27 C31 C33 112.4(3) . . ?
C32 C31 C33 111.1(3) . . ?

_refine_diff_density_max         1.978
_refine_diff_density_min         -2.681
_refine_diff_density_rms         0.164

_shelxl_version_number           2013-4

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_10a
_database_code_depnum_ccdc_archive 'CCDC 1483803'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H55 N O2 P2 Ru'
_chemical_formula_weight         660.79

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6471(9)
_cell_length_b                   34.438(3)
_cell_length_c                   9.4579(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.572(2)
_cell_angle_gamma                90
_cell_volume                     3340.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7638
_cell_measurement_theta_min      1.986
_cell_measurement_theta_max      27.483

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            31280
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7638
_reflns_number_gt                6485
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0159P)²+3.8176P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7638
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0657
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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
Ru1 Ru 0.24082(2) 0.34132(2) 0.73675(2) 0.00845(5) Uani 1 1 d . . . . .
P1 P 0.13375(5) 0.34283(2) 0.46949(6) 0.01037(11) Uani 1 1 d . . . . .
P2 P 0.42866(5) 0.33924(2) 0.64709(6) 0.01081(12) Uani 1 1 d . . . . .
N1 N 0.30554(18) 0.40314(5) 0.78530(19) 0.0098(4) Uani 1 1 d . . . . .
O1 O -0.01062(16) 0.34021(6) 0.83224(19) 0.0226(4) Uani 1 1 d . . . . .
O2 O 0.36233(18) 0.30780(6) 1.03775(19) 0.0252(4) Uani 1 1 d . . . . .
C1 C 0.0815(2) 0.34272(7) 0.7930(2) 0.0136(4) Uani 1 1 d . . . . .
C2 C 0.3222(2) 0.32278(7) 0.9261(3) 0.0150(5) Uani 1 1 d . . . . .
C3 C 0.0391(2) 0.38718(7) 0.3827(2) 0.0137(5) Uani 1 1 d . . . . .
C4 C 0.0052(3) 0.38950(8) 0.2134(2) 0.0193(5) Uani 1 1 d . . . . .
H4A H 0.0836 0.3843 0.1809 0.029 Uiso 1 1 calc R U . . .
H4B H -0.0277 0.4155 0.1812 0.029 Uiso 1 1 calc R U . . .
H4C H -0.0618 0.3702 0.1707 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0860(2) 0.39099(7) 0.4333(3) 0.0168(5) Uani 1 1 d . . . . .
H5A H -0.1474 0.3705 0.3879 0.025 Uiso 1 1 calc R U . . .
H5B H -0.1258 0.4164 0.4040 0.025 Uiso 1 1 calc R U . . .
H5C H -0.0645 0.3885 0.5404 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1300(2) 0.42173(7) 0.4411(2) 0.0150(5) Uani 1 1 d . . . . .
H6A H 0.1611 0.4201 0.5483 0.022 Uiso 1 1 calc R U . . .
H6B H 0.0821 0.4461 0.4132 0.022 Uiso 1 1 calc R U . . .
H6C H 0.2046 0.4210 0.3989 0.022 Uiso 1 1 calc R U . . .
C7 C 0.0326(2) 0.29748(7) 0.4068(3) 0.0148(5) Uani 1 1 d . . . . .
C8 C -0.0586(2) 0.28998(7) 0.5049(3) 0.0183(5) Uani 1 1 d . . . . .
H8A H -0.0066 0.2849 0.6056 0.028 Uiso 1 1 calc R U . . .
H8B H -0.1137 0.2674 0.4679 0.028 Uiso 1 1 calc R U . . .
H8C H -0.1136 0.3128 0.5039 0.028 Uiso 1 1 calc R U . . .
C9 C -0.0517(2) 0.29951(8) 0.2463(3) 0.0202(5) Uani 1 1 d . . . . .
H9A H -0.1208 0.3189 0.2382 0.030 Uiso 1 1 calc R U . . .
H9B H -0.0910 0.2740 0.2164 0.030 Uiso 1 1 calc R U . . .
H9C H 0.0031 0.3069 0.1823 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1241(3) 0.26248(7) 0.4188(3) 0.0219(6) Uani 1 1 d . . . . .
H10A H 0.1728 0.2647 0.3448 0.033 Uiso 1 1 calc R U . . .
H10B H 0.0726 0.2385 0.4023 0.033 Uiso 1 1 calc R U . . .
H10C H 0.1852 0.2619 0.5169 0.033 Uiso 1 1 calc R U . . .
C11 C 0.2603(2) 0.34048(8) 0.3681(2) 0.0149(5) Uani 1 1 d . . . . .
H11A H 0.2258 0.3255 0.2766 0.018 Uiso 1 1 calc R U . . .
H11B H 0.2791 0.3671 0.3402 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3869(2) 0.32181(7) 0.4562(2) 0.0147(5) Uani 1 1 d . . . . .
H12A H 0.4581 0.3284 0.4112 0.018 Uiso 1 1 calc R U . . .
H12B H 0.3770 0.2932 0.4546 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5779(2) 0.30985(7) 0.7359(3) 0.0160(5) Uani 1 1 d . . . . .
C14 C 0.5357(3) 0.26816(8) 0.7587(3) 0.0235(6) Uani 1 1 d . . . . .
H14A H 0.4761 0.2686 0.8217 0.035 Uiso 1 1 calc R U . . .
H14B H 0.6127 0.2526 0.8054 0.035 Uiso 1 1 calc R U . . .
H14C H 0.4913 0.2567 0.6635 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6737(2) 0.30891(8) 0.6405(3) 0.0228(6) Uani 1 1 d . . . . .
H15A H 0.6330 0.2957 0.5477 0.034 Uiso 1 1 calc R U . . .
H15B H 0.7527 0.2949 0.6924 0.034 Uiso 1 1 calc R U . . .
H15C H 0.6966 0.3355 0.6206 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6462(2) 0.32805(8) 0.8845(3) 0.0210(6) Uani 1 1 d . . . . .
H16A H 0.6740 0.3545 0.8693 0.032 Uiso 1 1 calc R U . . .
H16B H 0.7226 0.3124 0.9328 0.032 Uiso 1 1 calc R U . . .
H16C H 0.5858 0.3289 0.9464 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4612(2) 0.38947(7) 0.6441(2) 0.0113(5) Uani 1 1 d . . . . .
C18 C 0.5434(2) 0.41238(7) 0.5648(3) 0.0161(5) Uani 1 1 d . . . . .
H18A H 0.4978 0.4156 0.4595 0.019 Uiso 1 1 calc R U . . .
H18B H 0.6287 0.3997 0.5741 0.019 Uiso 1 1 calc R U . . .
C19 C 0.5599(2) 0.45166(7) 0.6460(3) 0.0175(5) Uani 1 1 d . . . . .
H19A H 0.6403 0.4518 0.7282 0.021 Uiso 1 1 calc R U . . .
H19B H 0.5643 0.4732 0.5782 0.021 Uiso 1 1 calc R U . . .
C20 C 0.4387(2) 0.45559(7) 0.7035(3) 0.0132(5) Uani 1 1 d . . . . .
H20A H 0.4597 0.4693 0.7989 0.016 Uiso 1 1 calc R U . . .
H20B H 0.3683 0.4698 0.6326 0.016 Uiso 1 1 calc R U . . .
C21 C 0.3995(2) 0.41357(7) 0.7202(2) 0.0101(4) Uani 1 1 d . . . . .
C22 C 0.2955(2) 0.42488(6) 0.9114(2) 0.0090(4) Uani 1 1 d . . . . .
C23 C 0.4043(2) 0.43009(7) 1.0357(2) 0.0116(5) Uani 1 1 d . . . . .
C24 C 0.3896(2) 0.45112(7) 1.1567(2) 0.0134(5) Uani 1 1 d . . . . .
H24 H 0.4634 0.4550 1.2381 0.016 Uiso 1 1 calc R U . . .
C25 C 0.2706(2) 0.46643(7) 1.1612(2) 0.0144(5) Uani 1 1 d . . . . .
H25 H 0.2621 0.4803 1.2450 0.017 Uiso 1 1 calc R U . . .
C26 C 0.1641(2) 0.46113(7) 1.0409(2) 0.0137(5) Uani 1 1 d . . . . .
H26 H 0.0819 0.4714 1.0435 0.016 Uiso 1 1 calc R U . . .
C27 C 0.1742(2) 0.44122(7) 0.9167(2) 0.0111(5) Uani 1 1 d . . . . .
C28 C 0.5385(2) 0.41261(8) 1.0476(3) 0.0166(5) Uani 1 1 d . . . . .
H28 H 0.5344 0.3986 0.9539 0.020 Uiso 1 1 calc R U . . .
C29 C 0.5760(3) 0.38310(8) 1.1737(3) 0.0211(6) Uani 1 1 d . . . . .
H29A H 0.5917 0.3967 1.2678 0.032 Uiso 1 1 calc R U . . .
H29B H 0.6554 0.3693 1.1691 0.032 Uiso 1 1 calc R U . . .
H29C H 0.5049 0.3644 1.1646 0.032 Uiso 1 1 calc R U . . .
C30 C 0.6456(3) 0.44382(9) 1.0689(3) 0.0269(6) Uani 1 1 d . . . . .
H30A H 0.6195 0.4635 0.9918 0.040 Uiso 1 1 calc R U . . .
H30B H 0.7274 0.4317 1.0633 0.040 Uiso 1 1 calc R U . . .
H30C H 0.6580 0.4561 1.1652 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0564(2) 0.44021(7) 0.7838(2) 0.0135(5) Uani 1 1 d . . . . .
H31 H 0.0696 0.4189 0.7175 0.016 Uiso 1 1 calc R U . . .
C32 C 0.0487(3) 0.47885(8) 0.7005(3) 0.0215(6) Uani 1 1 d . . . . .
H32A H 0.0360 0.5002 0.7638 0.032 Uiso 1 1 calc R U . . .
H32B H -0.0248 0.4780 0.6121 0.032 Uiso 1 1 calc R U . . .
H32C H 0.1298 0.4829 0.6724 0.032 Uiso 1 1 calc R U . . .
C33 C -0.0731(2) 0.43287(8) 0.8220(3) 0.0201(5) Uani 1 1 d . . . . .
H33A H -0.0646 0.4099 0.8850 0.030 Uiso 1 1 calc R U . . .
H33B H -0.1425 0.4286 0.7315 0.030 Uiso 1 1 calc R U . . .
H33C H -0.0947 0.4555 0.8739 0.030 Uiso 1 1 calc R U . . .
H1 H 0.222(3) 0.2988(8) 0.699(3) 0.020(7) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 1.879(2) . ?
Ru1 C1 1.910(2) . ?
Ru1 N1 2.2471(19) . ?
Ru1 P2 2.3737(6) . ?
Ru1 P1 2.4788(6) . ?
Ru1 H1 1.51(3) . ?
P1 C11 1.853(2) . ?
P1 C3 1.891(2) . ?
P1 C7 1.899(2) . ?
P2 C17 1.766(2) . ?
P2 C12 1.841(2) . ?
P2 C13 1.881(2) . ?
N1 C21 1.357(3) . ?
N1 C22 1.436(3) . ?
O1 C1 1.141(3) . ?
O2 C2 1.150(3) . ?
C3 C5 1.537(3) . ?
C3 C6 1.539(3) . ?
C3 C4 1.546(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.534(3) . ?
C7 C10 1.534(3) . ?
C7 C9 1.544(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.524(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.532(3) . ?
C13 C16 1.533(3) . ?
C13 C14 1.537(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.375(3) . ?
C17 C18 1.517(3) . ?
C18 C19 1.542(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.422(3) . ?
C22 C27 1.422(3) . ?
C23 C24 1.398(3) . ?
C23 C28 1.527(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 C31 1.519(3) . ?
C28 C29 1.536(3) . ?
C28 C30 1.540(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.537(3) . ?
C31 C32 1.538(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C2 Ru1 C1 87.71(10) . . ?
C2 Ru1 N1 95.13(9) . . ?
C1 Ru1 N1 99.53(9) . . ?
C2 Ru1 P2 96.49(8) . . ?
C1 Ru1 P2 175.42(7) . . ?
N1 Ru1 P2 81.95(5) . . ?
C2 Ru1 P1 161.26(8) . . ?
C1 Ru1 P1 94.80(7) . . ?
N1 Ru1 P1 102.72(5) . . ?
P2 Ru1 P1 80.63(2) . . ?
C2 Ru1 H1 83.8(10) . . ?
C1 Ru1 H1 90.9(10) . . ?
N1 Ru1 H1 169.4(10) . . ?
P2 Ru1 H1 87.7(10) . . ?
P1 Ru1 H1 77.6(10) . . ?
C11 P1 C3 100.79(11) . . ?
C11 P1 C7 103.45(11) . . ?
C3 P1 C7 109.70(10) . . ?
C11 P1 Ru1 109.12(7) . . ?
C3 P1 Ru1 120.34(7) . . ?
C7 P1 Ru1 111.59(8) . . ?
C17 P2 C12 107.50(11) . . ?
C17 P2 C13 112.86(11) . . ?
C12 P2 C13 102.41(11) . . ?
C17 P2 Ru1 99.44(8) . . ?
C12 P2 Ru1 110.82(8) . . ?
C13 P2 Ru1 123.26(8) . . ?
C21 N1 C22 117.85(18) . . ?
C21 N1 Ru1 112.40(14) . . ?
C22 N1 Ru1 125.21(14) . . ?
O1 C1 Ru1 173.6(2) . . ?
O2 C2 Ru1 172.0(2) . . ?
C5 C3 C6 109.6(2) . . ?
C5 C3 C4 109.71(19) . . ?
C6 C3 C4 106.3(2) . . ?
C5 C3 P1 109.82(16) . . ?
C6 C3 P1 104.96(15) . . ?
C4 C3 P1 116.12(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C10 108.4(2) . . ?
C8 C7 C9 107.9(2) . . ?
C10 C7 C9 107.3(2) . . ?
C8 C7 P1 110.32(16) . . ?
C10 C7 P1 109.11(16) . . ?
C9 C7 P1 113.64(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 113.25(16) . . ?
C12 C11 H11A 108.9 . . ?
P1 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
P1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 P2 110.12(16) . . ?
C11 C12 H12A 109.6 . . ?
P2 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
P2 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C15 C13 C16 108.7(2) . . ?
C15 C13 C14 109.2(2) . . ?
C16 C13 C14 109.7(2) . . ?
C15 C13 P2 111.39(17) . . ?
C16 C13 P2 108.99(17) . . ?
C14 C13 P2 108.77(16) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C18 111.4(2) . . ?
C21 C17 P2 117.35(17) . . ?
C18 C17 P2 131.21(17) . . ?
C17 C18 C19 102.33(18) . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
C19 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C18 105.05(19) . . ?
C20 C19 H19A 110.7 . . ?
C18 C19 H19A 110.7 . . ?
C20 C19 H19B 110.7 . . ?
C18 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C21 C20 C19 103.44(19) . . ?
C21 C20 H20A 111.1 . . ?
C19 C20 H20A 111.1 . . ?
C21 C20 H20B 111.1 . . ?
C19 C20 H20B 111.1 . . ?
H20A C20 H20B 109.0 . . ?
N1 C21 C17 126.3(2) . . ?
N1 C21 C20 123.6(2) . . ?
C17 C21 C20 109.6(2) . . ?
C23 C22 C27 117.8(2) . . ?
C23 C22 N1 121.8(2) . . ?
C27 C22 N1 120.40(19) . . ?
C24 C23 C22 119.8(2) . . ?
C24 C23 C28 116.9(2) . . ?
C22 C23 C28 123.3(2) . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C27 121.8(2) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C22 120.2(2) . . ?
C26 C27 C31 118.5(2) . . ?
C22 C27 C31 121.2(2) . . ?
C23 C28 C29 111.1(2) . . ?
C23 C28 C30 112.3(2) . . ?
C29 C28 C30 109.3(2) . . ?
C23 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 113.75(19) . . ?
C27 C31 C32 108.8(2) . . ?
C33 C31 C32 109.6(2) . . ?
C27 C31 H31 108.2 . . ?
C33 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C11 P1 C3 C5 170.86(16) . . . . ?
C7 P1 C3 C5 62.22(18) . . . . ?
Ru1 P1 C3 C5 -69.27(17) . . . . ?
C11 P1 C3 C6 -71.37(17) . . . . ?
C7 P1 C3 C6 179.98(15) . . . . ?
Ru1 P1 C3 C6 48.50(18) . . . . ?
C11 P1 C3 C4 45.7(2) . . . . ?
C7 P1 C3 C4 -63.0(2) . . . . ?
Ru1 P1 C3 C4 165.56(15) . . . . ?
C11 P1 C7 C8 167.60(17) . . . . ?
C3 P1 C7 C8 -85.54(18) . . . . ?
Ru1 P1 C7 C8 50.41(18) . . . . ?
C11 P1 C7 C10 48.64(19) . . . . ?
C3 P1 C7 C10 155.50(17) . . . . ?
Ru1 P1 C7 C10 -68.55(18) . . . . ?
C11 P1 C7 C9 -71.11(19) . . . . ?
C3 P1 C7 C9 35.8(2) . . . . ?
Ru1 P1 C7 C9 171.70(15) . . . . ?
C3 P1 C11 C12 151.64(18) . . . . ?
C7 P1 C11 C12 -94.89(19) . . . . ?
Ru1 P1 C11 C12 24.0(2) . . . . ?
P1 C11 C12 P2 -42.1(2) . . . . ?
C17 P2 C12 C11 -65.11(19) . . . . ?
C13 P2 C12 C11 175.78(17) . . . . ?
Ru1 P2 C12 C11 42.58(19) . . . . ?
C17 P2 C13 C15 -69.9(2) . . . . ?
C12 P2 C13 C15 45.4(2) . . . . ?
Ru1 P2 C13 C15 170.79(14) . . . . ?
C17 P2 C13 C16 50.1(2) . . . . ?
C12 P2 C13 C16 165.34(18) . . . . ?
Ru1 P2 C13 C16 -69.24(19) . . . . ?
C17 P2 C13 C14 169.68(16) . . . . ?
C12 P2 C13 C14 -75.05(19) . . . . ?
Ru1 P2 C13 C14 50.4(2) . . . . ?
C12 P2 C17 C21 130.35(18) . . . . ?
C13 P2 C17 C21 -117.47(18) . . . . ?
Ru1 P2 C17 C21 14.87(18) . . . . ?
C12 P2 C17 C18 -46.5(2) . . . . ?
C13 P2 C17 C18 65.7(2) . . . . ?
Ru1 P2 C17 C18 -162.0(2) . . . . ?
C21 C17 C18 C19 18.8(3) . . . . ?
P2 C17 C18 C19 -164.21(18) . . . . ?
C17 C18 C19 C20 -27.6(2) . . . . ?
C18 C19 C20 C21 26.8(2) . . . . ?
C22 N1 C21 C17 151.3(2) . . . . ?
Ru1 N1 C21 C17 -6.1(3) . . . . ?
C22 N1 C21 C20 -37.6(3) . . . . ?
Ru1 N1 C21 C20 165.02(16) . . . . ?
C18 C17 C21 N1 170.2(2) . . . . ?
P2 C17 C21 N1 -7.3(3) . . . . ?
C18 C17 C21 C20 -2.0(3) . . . . ?
P2 C17 C21 C20 -179.46(15) . . . . ?
C19 C20 C21 N1 171.7(2) . . . . ?
C19 C20 C21 C17 -15.8(2) . . . . ?
C21 N1 C22 C23 -54.2(3) . . . . ?
Ru1 N1 C22 C23 100.1(2) . . . . ?
C21 N1 C22 C27 127.4(2) . . . . ?
Ru1 N1 C22 C27 -78.4(2) . . . . ?
C27 C22 C23 C24 -0.8(3) . . . . ?
N1 C22 C23 C24 -179.3(2) . . . . ?
C27 C22 C23 C28 177.2(2) . . . . ?
N1 C22 C23 C28 -1.3(3) . . . . ?
C22 C23 C24 C25 1.6(4) . . . . ?
C28 C23 C24 C25 -176.5(2) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C22 1.3(4) . . . . ?
C25 C26 C27 C31 -173.9(2) . . . . ?
C23 C22 C27 C26 -0.7(3) . . . . ?
N1 C22 C27 C26 177.9(2) . . . . ?
C23 C22 C27 C31 174.4(2) . . . . ?
N1 C22 C27 C31 -7.1(3) . . . . ?
C24 C23 C28 C29 61.8(3) . . . . ?
C22 C23 C28 C29 -116.2(2) . . . . ?
C24 C23 C28 C30 -61.1(3) . . . . ?
C22 C23 C28 C30 120.9(2) . . . . ?
C26 C27 C31 C33 -43.1(3) . . . . ?
C22 C27 C31 C33 141.8(2) . . . . ?
C26 C27 C31 C32 79.4(3) . . . . ?
C22 C27 C31 C32 -95.8(3) . . . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-4

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_10b
_database_code_depnum_ccdc_archive 'CCDC 1483804'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H55 N O2 P2 Ru'
_chemical_formula_weight         660.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.6571(16)
_cell_length_b                   18.0556(14)
_cell_length_c                   18.7046(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.292(2)
_cell_angle_gamma                90
_cell_volume                     6585.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7610
_cell_measurement_theta_min      1.537
_cell_measurement_theta_max      27.553

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6928
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            56557
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.537
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7610
_reflns_number_gt                6212
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0251P)²+29.1314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7610
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0787
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_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
Ru1 Ru 0.26870(2) 0.48221(2) 0.43807(2) 0.00957(6) Uani 1 1 d . . . . .
P1 P 0.33499(3) 0.58457(4) 0.39003(4) 0.01070(13) Uani 1 1 d . . . . .
P2 P 0.17568(3) 0.55282(4) 0.37982(4) 0.01070(14) Uani 1 1 d . . . . .
N1 N 0.24389(11) 0.41079(12) 0.34383(12) 0.0111(4) Uani 1 1 d . . . . .
O1 O 0.39274(11) 0.38906(12) 0.49747(12) 0.0265(5) Uani 1 1 d . . . . .
O2 O 0.26471(12) 0.53408(13) 0.58944(12) 0.0306(5) Uani 1 1 d . . . . .
C1 C 0.34617(14) 0.42173(15) 0.47388(15) 0.0162(6) Uani 1 1 d . . . . .
C2 C 0.26820(15) 0.51975(17) 0.52963(16) 0.0205(6) Uani 1 1 d . . . . .
C3 C 0.39192(13) 0.56705(15) 0.31778(15) 0.0142(5) Uani 1 1 d . . . . .
C4 C 0.34730(14) 0.52303(16) 0.25846(14) 0.0167(5) Uani 1 1 d . . . . .
H4A H 0.3767 0.5014 0.2253 0.025 Uiso 1 1 calc R U . . .
H4B H 0.3139 0.5564 0.2317 0.025 Uiso 1 1 calc R U . . .
H4C H 0.3231 0.4834 0.2807 0.025 Uiso 1 1 calc R U . . .
C5 C 0.45409(14) 0.52060(16) 0.34911(15) 0.0177(6) Uani 1 1 d . . . . .
H5A H 0.4783 0.5026 0.3098 0.026 Uiso 1 1 calc R U . . .
H5B H 0.4385 0.4783 0.3755 0.026 Uiso 1 1 calc R U . . .
H5C H 0.4851 0.5512 0.3819 0.026 Uiso 1 1 calc R U . . .
C6 C 0.41641(15) 0.63630(16) 0.28065(16) 0.0202(6) Uani 1 1 d . . . . .
H6A H 0.4522 0.6612 0.3133 0.030 Uiso 1 1 calc R U . . .
H6B H 0.3777 0.6701 0.2685 0.030 Uiso 1 1 calc R U . . .
H6C H 0.4350 0.6217 0.2365 0.030 Uiso 1 1 calc R U . . .
C7 C 0.38329(14) 0.64074(15) 0.46575(16) 0.0168(6) Uani 1 1 d . . . . .
C8 C 0.42428(15) 0.58927(16) 0.52060(16) 0.0201(6) Uani 1 1 d . . . . .
H8A H 0.4580 0.5616 0.4969 0.030 Uiso 1 1 calc R U . . .
H8B H 0.3930 0.5545 0.5399 0.030 Uiso 1 1 calc R U . . .
H8C H 0.4481 0.6188 0.5600 0.030 Uiso 1 1 calc R U . . .
C9 C 0.43330(15) 0.69794(16) 0.44107(17) 0.0219(6) Uani 1 1 d . . . . .
H9A H 0.4507 0.7297 0.4818 0.033 Uiso 1 1 calc R U . . .
H9B H 0.4094 0.7284 0.4024 0.033 Uiso 1 1 calc R U . . .
H9C H 0.4717 0.6722 0.4232 0.033 Uiso 1 1 calc R U . . .
C10 C 0.33081(15) 0.68410(16) 0.50332(16) 0.0204(6) Uani 1 1 d . . . . .
H10A H 0.2936 0.6509 0.5130 0.031 Uiso 1 1 calc R U . . .
H10B H 0.3120 0.7247 0.4721 0.031 Uiso 1 1 calc R U . . .
H10C H 0.3533 0.7044 0.5489 0.031 Uiso 1 1 calc R U . . .
C11 C 0.27436(13) 0.65185(15) 0.34223(15) 0.0139(5) Uani 1 1 d . . . . .
H11A H 0.2930 0.7024 0.3511 0.017 Uiso 1 1 calc R U . . .
H11B H 0.2709 0.6423 0.2898 0.017 Uiso 1 1 calc R U . . .
C12 C 0.20258(13) 0.64873(14) 0.36512(16) 0.0145(5) Uani 1 1 d . . . . .
H12A H 0.1695 0.6720 0.3274 0.017 Uiso 1 1 calc R U . . .
H12B H 0.2020 0.6774 0.4102 0.017 Uiso 1 1 calc R U . . .
C13 C 0.09229(13) 0.56975(15) 0.41670(16) 0.0160(6) Uani 1 1 d . . . . .
C14 C 0.10782(15) 0.59353(18) 0.49580(16) 0.0225(6) Uani 1 1 d . . . . .
H14A H 0.1379 0.6370 0.4993 0.034 Uiso 1 1 calc R U . . .
H14B H 0.1307 0.5529 0.5241 0.034 Uiso 1 1 calc R U . . .
H14C H 0.0649 0.6059 0.5145 0.034 Uiso 1 1 calc R U . . .
C15 C 0.04956(14) 0.63056(16) 0.37477(17) 0.0215(6) Uani 1 1 d . . . . .
H15A H 0.0043 0.6332 0.3913 0.032 Uiso 1 1 calc R U . . .
H15B H 0.0442 0.6189 0.3232 0.032 Uiso 1 1 calc R U . . .
H15C H 0.0729 0.6783 0.3830 0.032 Uiso 1 1 calc R U . . .
C16 C 0.05107(15) 0.49776(16) 0.41268(17) 0.0222(6) Uani 1 1 d . . . . .
H16A H 0.0764 0.4602 0.4432 0.033 Uiso 1 1 calc R U . . .
H16B H 0.0438 0.4802 0.3627 0.033 Uiso 1 1 calc R U . . .
H16C H 0.0066 0.5067 0.4296 0.033 Uiso 1 1 calc R U . . .
C17 C 0.16180(13) 0.50496(14) 0.29729(14) 0.0122(5) Uani 1 1 d . . . . .
C18 C 0.11414(14) 0.51956(16) 0.22844(15) 0.0179(6) Uani 1 1 d . . . . .
H18A H 0.1358 0.5525 0.1955 0.021 Uiso 1 1 calc R U . . .
H18B H 0.0704 0.5418 0.2387 0.021 Uiso 1 1 calc R U . . .
C19 C 0.10308(16) 0.44062(17) 0.19675(17) 0.0230(6) Uani 1 1 d . . . . .
H19A H 0.0628 0.4168 0.2140 0.028 Uiso 1 1 calc R U . . .
H19B H 0.0959 0.4422 0.1434 0.028 Uiso 1 1 calc R U . . .
C20 C 0.16867(14) 0.39887(16) 0.22382(15) 0.0164(6) Uani 1 1 d . . . . .
H20A H 0.1591 0.3459 0.2316 0.020 Uiso 1 1 calc R U . . .
H20B H 0.2027 0.4030 0.1893 0.020 Uiso 1 1 calc R U . . .
C21 C 0.19410(13) 0.43723(14) 0.29459(14) 0.0120(5) Uani 1 1 d . . . . .
C22 C 0.25015(14) 0.33100(14) 0.34901(14) 0.0124(5) Uani 1 1 d . . . . .
C23 C 0.31070(14) 0.29498(15) 0.33383(15) 0.0145(5) Uani 1 1 d . . . . .
C24 C 0.31547(14) 0.21795(15) 0.33908(15) 0.0174(6) Uani 1 1 d . . . . .
H24 H 0.3561 0.1940 0.3286 0.021 Uiso 1 1 calc R U . . .
C25 C 0.26225(16) 0.17585(16) 0.35930(16) 0.0208(6) Uani 1 1 d . . . . .
H25 H 0.2661 0.1235 0.3623 0.025 Uiso 1 1 calc R U . . .
C26 C 0.20349(15) 0.21075(15) 0.37501(16) 0.0187(6) Uani 1 1 d . . . . .
H26 H 0.1672 0.1818 0.3893 0.022 Uiso 1 1 calc R U . . .
C27 C 0.19607(14) 0.28771(15) 0.37047(15) 0.0145(5) Uani 1 1 d . . . . .
C28 C 0.36983(13) 0.33759(15) 0.30892(16) 0.0157(6) Uani 1 1 d . . . . .
H28 H 0.3668 0.3898 0.3260 0.019 Uiso 1 1 calc R U . . .
C29 C 0.36389(15) 0.33936(17) 0.22665(17) 0.0219(6) Uani 1 1 d . . . . .
H29A H 0.3678 0.2889 0.2083 0.033 Uiso 1 1 calc R U . . .
H29B H 0.4007 0.3701 0.2117 0.033 Uiso 1 1 calc R U . . .
H29C H 0.3193 0.3602 0.2071 0.033 Uiso 1 1 calc R U . . .
C30 C 0.44025(15) 0.30751(17) 0.33991(19) 0.0260(7) Uani 1 1 d . . . . .
H30A H 0.4430 0.3044 0.3925 0.039 Uiso 1 1 calc R U . . .
H30B H 0.4761 0.3408 0.3270 0.039 Uiso 1 1 calc R U . . .
H30C H 0.4467 0.2581 0.3201 0.039 Uiso 1 1 calc R U . . .
C31 C 0.12989(14) 0.32121(15) 0.39031(15) 0.0165(6) Uani 1 1 d . . . . .
H31 H 0.1329 0.3762 0.3851 0.020 Uiso 1 1 calc R U . . .
C32 C 0.12098(17) 0.30432(17) 0.46861(17) 0.0238(7) Uani 1 1 d . . . . .
H32A H 0.1138 0.2510 0.4742 0.036 Uiso 1 1 calc R U . . .
H32B H 0.0812 0.3314 0.4818 0.036 Uiso 1 1 calc R U . . .
H32C H 0.1622 0.3197 0.5001 0.036 Uiso 1 1 calc R U . . .
C33 C 0.06682(15) 0.29464(17) 0.34081(17) 0.0229(6) Uani 1 1 d . . . . .
H33A H 0.0727 0.3053 0.2906 0.034 Uiso 1 1 calc R U . . .
H33B H 0.0260 0.3204 0.3532 0.034 Uiso 1 1 calc R U . . .
H33C H 0.0613 0.2412 0.3469 0.034 Uiso 1 1 calc R U . . .
H1 H 0.2137(18) 0.4397(19) 0.4895(19) 0.033(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 1.843(3) . ?
Ru1 C1 1.924(3) . ?
Ru1 N1 2.188(2) . ?
Ru1 P2 2.3770(7) . ?
Ru1 P1 2.4938(7) . ?
Ru1 H1 1.72(3) . ?
P1 C11 1.851(3) . ?
P1 C3 1.887(3) . ?
P1 C7 1.896(3) . ?
P2 C17 1.760(3) . ?
P2 C12 1.841(3) . ?
P2 C13 1.882(3) . ?
N1 C21 1.344(3) . ?
N1 C22 1.448(3) . ?
O1 C1 1.130(3) . ?
O2 C2 1.159(4) . ?
C3 C5 1.536(4) . ?
C3 C6 1.537(4) . ?
C3 C4 1.544(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C10 1.535(4) . ?
C7 C8 1.535(4) . ?
C7 C9 1.537(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.527(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.528(4) . ?
C13 C14 1.534(4) . ?
C13 C15 1.536(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C21 1.382(4) . ?
C17 C18 1.516(4) . ?
C18 C19 1.548(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.524(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C22 C23 1.416(4) . ?
C22 C27 1.418(4) . ?
C23 C24 1.397(4) . ?
C23 C28 1.516(4) . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(4) . ?
C26 H26 0.9500 . ?
C27 C31 1.523(4) . ?
C28 C29 1.529(4) . ?
C28 C30 1.531(4) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.527(4) . ?
C31 C32 1.528(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
C2 Ru1 C1 89.00(12) . . ?
C2 Ru1 N1 159.75(11) . . ?
C1 Ru1 N1 91.81(10) . . ?
C2 Ru1 P2 97.71(9) . . ?
C1 Ru1 P2 173.16(8) . . ?
N1 Ru1 P2 82.36(6) . . ?
C2 Ru1 P1 97.29(10) . . ?
C1 Ru1 P1 96.86(8) . . ?
N1 Ru1 P1 102.69(6) . . ?
P2 Ru1 P1 81.03(2) . . ?
C2 Ru1 H1 64.3(12) . . ?
C1 Ru1 H1 94.5(12) . . ?
N1 Ru1 H1 95.5(12) . . ?
P2 Ru1 H1 89.7(12) . . ?
P1 Ru1 H1 158.2(12) . . ?
C11 P1 C3 99.68(12) . . ?
C11 P1 C7 103.92(13) . . ?
C3 P1 C7 109.78(12) . . ?
C11 P1 Ru1 109.06(9) . . ?
C3 P1 Ru1 121.21(9) . . ?
C7 P1 Ru1 111.24(9) . . ?
C17 P2 C12 110.26(13) . . ?
C17 P2 C13 110.85(12) . . ?
C12 P2 C13 100.48(12) . . ?
C17 P2 Ru1 99.40(9) . . ?
C12 P2 Ru1 110.74(9) . . ?
C13 P2 Ru1 125.04(9) . . ?
C21 N1 C22 116.6(2) . . ?
C21 N1 Ru1 114.28(17) . . ?
C22 N1 Ru1 121.60(16) . . ?
O1 C1 Ru1 176.4(3) . . ?
O2 C2 Ru1 170.8(3) . . ?
C5 C3 C6 109.7(2) . . ?
C5 C3 C4 110.2(2) . . ?
C6 C3 C4 106.0(2) . . ?
C5 C3 P1 109.49(18) . . ?
C6 C3 P1 115.81(19) . . ?
C4 C3 P1 105.45(17) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C7 C8 109.2(2) . . ?
C10 C7 C9 106.7(2) . . ?
C8 C7 C9 107.8(2) . . ?
C10 C7 P1 108.24(19) . . ?
C8 C7 P1 110.25(19) . . ?
C9 C7 P1 114.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 113.69(18) . . ?
C12 C11 H11A 108.8 . . ?
P1 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
P1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 P2 111.69(18) . . ?
C11 C12 H12A 109.3 . . ?
P2 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
P2 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C16 C13 C14 109.0(2) . . ?
C16 C13 C15 109.3(2) . . ?
C14 C13 C15 108.8(2) . . ?
C16 C13 P2 108.95(19) . . ?
C14 C13 P2 108.85(19) . . ?
C15 C13 P2 111.98(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C21 C17 C18 111.1(2) . . ?
C21 C17 P2 116.5(2) . . ?
C18 C17 P2 132.0(2) . . ?
C17 C18 C19 101.9(2) . . ?
C17 C18 H18A 111.4 . . ?
C19 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C19 C18 H18B 111.4 . . ?
H18A C18 H18B 109.2 . . ?
C20 C19 C18 104.9(2) . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C21 C20 C19 103.6(2) . . ?
C21 C20 H20A 111.0 . . ?
C19 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
N1 C21 C17 126.0(2) . . ?
N1 C21 C20 124.4(2) . . ?
C17 C21 C20 109.5(2) . . ?
C23 C22 C27 118.9(2) . . ?
C23 C22 N1 120.7(2) . . ?
C27 C22 N1 120.5(2) . . ?
C24 C23 C22 119.6(2) . . ?
C24 C23 C28 118.7(2) . . ?
C22 C23 C28 121.7(2) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C22 119.3(3) . . ?
C26 C27 C31 117.8(2) . . ?
C22 C27 C31 123.0(2) . . ?
C23 C28 C29 110.9(2) . . ?
C23 C28 C30 113.3(2) . . ?
C29 C28 C30 109.8(2) . . ?
C23 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 112.3(2) . . ?
C27 C31 C32 111.1(2) . . ?
C33 C31 C32 109.6(2) . . ?
C27 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
C32 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         1.360
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-4

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_C14H31I3P2
_database_code_depnum_ccdc_archive 'CCDC 1483805'
_audit_update_record             
;
2016-06-07 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H31 I3 P2'
_chemical_formula_weight         642.03

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2810(11)
_cell_length_b                   16.7172(19)
_cell_length_c                   12.7510(14)
_cell_angle_alpha                90
_cell_angle_beta                 95.568(2)
_cell_angle_gamma                90
_cell_volume                     2181.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    5037
_cell_measurement_theta_min      1.990
_cell_measurement_theta_max      27.543

_exptl_crystal_description       Plate
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.436
_shelx_estimated_absorpt_T_min   0.471
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6054
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'Bruker Apex 2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            20238
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.990
_diffrn_reflns_theta_max         27.543
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5037
_reflns_number_gt                4403
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0217P)²+1.6622P] 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         5037
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0495
_refine_ls_wR_factor_gt          0.0473
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
I1 I 0.34840(2) 0.07715(2) 1.09644(2) 0.01601(5) Uani 1 1 d . . . . .
I2 I -0.04565(2) 0.00863(2) 0.73958(2) 0.01394(5) Uani 1 1 d . . . . .
I3 I 0.66209(2) 0.08634(2) 0.70387(2) 0.02557(6) Uani 1 1 d . . . . .
P1 P 0.38697(7) 0.14709(4) 0.93135(6) 0.01235(14) Uani 1 1 d . . . . .
P2 P 0.16980(7) -0.05709(4) 0.76345(6) 0.01187(14) Uani 1 1 d . . . . .
C1 C 0.3129(3) 0.24836(17) 0.9476(2) 0.0146(6) Uani 1 1 d . . . . .
C2 C 0.3214(3) 0.28979(19) 0.8413(2) 0.0224(7) Uani 1 1 d . . . . .
H2A H 0.2591 0.2649 0.7879 0.034 Uiso 1 1 calc R U . . .
H2B H 0.4101 0.2843 0.8203 0.034 Uiso 1 1 calc R U . . .
H2C H 0.3002 0.3466 0.8476 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1728(3) 0.24958(19) 0.9767(3) 0.0232(7) Uani 1 1 d . . . . .
H3A H 0.1459 0.3050 0.9876 0.035 Uiso 1 1 calc R U . . .
H3B H 0.1672 0.2190 1.0417 0.035 Uiso 1 1 calc R U . . .
H3C H 0.1149 0.2256 0.9196 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4025(3) 0.29061(18) 1.0333(2) 0.0200(6) Uani 1 1 d . . . . .
H4A H 0.3812 0.3477 1.0337 0.030 Uiso 1 1 calc R U . . .
H4B H 0.4938 0.2838 1.0190 0.030 Uiso 1 1 calc R U . . .
H4C H 0.3899 0.2674 1.1021 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2572(3) 0.09590(17) 0.8448(2) 0.0168(6) Uani 1 1 d . . . . .
H5A H 0.1726 0.1005 0.8754 0.020 Uiso 1 1 calc R U . . .
H5B H 0.2479 0.1216 0.7745 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2929(3) 0.00755(17) 0.8337(2) 0.0141(6) Uani 1 1 d . . . . .
H6A H 0.3141 -0.0147 0.9053 0.017 Uiso 1 1 calc R U . . .
H6B H 0.3734 0.0046 0.7971 0.017 Uiso 1 1 calc R U . . .
C7 C 0.2224(3) -0.07512(17) 0.6296(2) 0.0141(6) Uani 1 1 d . . . . .
C8 C 0.2492(3) 0.00766(19) 0.5847(2) 0.0195(6) Uani 1 1 d . . . . .
H8A H 0.2713 0.0020 0.5120 0.029 Uiso 1 1 calc R U . . .
H8B H 0.3224 0.0327 0.6276 0.029 Uiso 1 1 calc R U . . .
H8C H 0.1711 0.0412 0.5857 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3474(3) -0.1248(2) 0.6364(3) 0.0231(7) Uani 1 1 d . . . . .
H9A H 0.3280 -0.1798 0.6566 0.035 Uiso 1 1 calc R U . . .
H9B H 0.4120 -0.1015 0.6893 0.035 Uiso 1 1 calc R U . . .
H9C H 0.3826 -0.1250 0.5677 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1162(3) -0.1172(2) 0.5575(2) 0.0206(6) Uani 1 1 d . . . . .
H10A H 0.1452 -0.1228 0.4869 0.031 Uiso 1 1 calc R U . . .
H10B H 0.0357 -0.0855 0.5534 0.031 Uiso 1 1 calc R U . . .
H10C H 0.0997 -0.1703 0.5860 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1541(3) -0.14547(18) 0.8510(2) 0.0168(6) Uani 1 1 d . . . . .
C12 C 0.0942(3) -0.1152(2) 0.9495(2) 0.0230(7) Uani 1 1 d . . . . .
H12A H 0.0059 -0.0950 0.9293 0.034 Uiso 1 1 calc R U . . .
H12B H 0.1485 -0.0720 0.9822 0.034 Uiso 1 1 calc R U . . .
H12C H 0.0902 -0.1592 0.9998 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2885(3) -0.18172(19) 0.8856(3) 0.0235(7) Uani 1 1 d . . . . .
H13A H 0.2782 -0.2269 0.9330 0.035 Uiso 1 1 calc R U . . .
H13B H 0.3444 -0.1410 0.9224 0.035 Uiso 1 1 calc R U . . .
H13C H 0.3289 -0.2004 0.8235 0.035 Uiso 1 1 calc R U . . .
C14 C 0.0654(3) -0.20900(19) 0.7945(3) 0.0230(7) Uani 1 1 d . . . . .
H14A H 0.0456 -0.2505 0.8448 0.034 Uiso 1 1 calc R U . . .
H14B H 0.1100 -0.2332 0.7378 0.034 Uiso 1 1 calc R U . . .
H14C H -0.0160 -0.1839 0.7646 0.034 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
I1 P1 2.4733(8) . ?
I2 P2 2.4647(8) . ?
P1 C5 1.856(3) . ?
P1 C1 1.876(3) . ?
P2 C6 1.831(3) . ?
P2 C7 1.864(3) . ?
P2 C11 1.868(3) . ?
C1 C3 1.523(4) . ?
C1 C2 1.532(4) . ?
C1 C4 1.532(4) . ?
C5 C6 1.532(4) . ?
C7 C9 1.526(4) . ?
C7 C10 1.529(4) . ?
C7 C8 1.533(4) . ?
C11 C13 1.534(4) . ?
C11 C14 1.534(4) . ?
C11 C12 1.537(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
C5 P1 C1 101.86(13) . . ?
C5 P1 I1 97.07(10) . . ?
C1 P1 I1 103.45(10) . . ?
C6 P2 C7 107.16(13) . . ?
C6 P2 C11 105.66(13) . . ?
C7 P2 C11 117.96(14) . . ?
C6 P2 I2 111.57(10) . . ?
C7 P2 I2 107.22(9) . . ?
C11 P2 I2 107.32(10) . . ?
C3 C1 C2 110.2(2) . . ?
C3 C1 C4 109.7(3) . . ?
C2 C1 C4 109.9(2) . . ?
C3 C1 P1 116.3(2) . . ?
C2 C1 P1 104.6(2) . . ?
C4 C1 P1 105.80(19) . . ?
C6 C5 P1 109.52(19) . . ?
C5 C6 P2 117.0(2) . . ?
C9 C7 C10 109.4(2) . . ?
C9 C7 C8 109.3(2) . . ?
C10 C7 C8 109.5(2) . . ?
C9 C7 P2 110.7(2) . . ?
C10 C7 P2 111.8(2) . . ?
C8 C7 P2 105.97(19) . . ?
C13 C11 C14 109.8(3) . . ?
C13 C11 C12 108.5(2) . . ?
C14 C11 C12 110.2(3) . . ?
C13 C11 P2 110.9(2) . . ?
C14 C11 P2 110.4(2) . . ?
C12 C11 P2 107.0(2) . . ?

_refine_diff_density_max         1.105
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.112

_shelxl_version_number           2013-4


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Hygroscopic'
