# 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_4-DBF-Fc
_database_code_depnum_ccdc_archive 'CCDC 1451382'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 B Fe O P'
_chemical_formula_sum            'C28 H24 B Fe O P'
_chemical_formula_weight         474.10

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   8.5998(3)
_cell_length_b                   11.0603(3)
_cell_length_c                   23.5980(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2244.56(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.52

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.439
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.193
_exptl_absorpt_coefficient_mu    0.762
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   Sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8368
_diffrn_reflns_av_unetI/netI     0.0938
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             6112
_reflns_number_gt                5105
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.590
_reflns_Friedel_fraction_max     0.757
_reflns_Friedel_fraction_full    0.832

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)]
 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_abs_structure_details 
;
 Flack x determined using 1696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.001(14)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         6112
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_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
Fe1 Fe 0.18102(5) 0.29948(4) 0.82379(2) 0.01512(11) Uani 1 1 d . . . . .
P1 P 0.47392(10) 0.09745(7) 0.84731(3) 0.01336(16) Uani 1 1 d . . . . .
O1 O 0.3527(3) 0.00798(19) 0.97065(8) 0.0145(4) Uani 1 1 d . . . . .
C1 C 0.3053(4) 0.4348(3) 0.86306(14) 0.0230(7) Uani 1 1 d . . . . .
H1 H 0.3045 0.5185 0.8540 0.028 Uiso 1 1 calc R U . . .
C2 C 0.2054(4) 0.3762(3) 0.90277(14) 0.0215(7) Uani 1 1 d . . . . .
H2 H 0.1264 0.4141 0.9246 0.026 Uiso 1 1 calc R U . . .
C3 C 0.2446(4) 0.2509(3) 0.90389(14) 0.0191(7) Uani 1 1 d . . . . .
H3 H 0.1965 0.1907 0.9266 0.023 Uiso 1 1 calc R U . . .
C4 C 0.3705(4) 0.2318(3) 0.86441(12) 0.0144(6) Uani 1 1 d . . . . .
C5 C 0.3550(3) -0.0305(3) 0.86783(12) 0.0135(6) Uani 1 1 d . . . . .
C6 C 0.3029(4) -0.1122(3) 0.82643(13) 0.0162(6) Uani 1 1 d . . . . .
H6 H 0.3319 -0.0991 0.7881 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2100(4) -0.2119(3) 0.83956(13) 0.0198(7) Uani 1 1 d . . . . .
H7 H 0.1767 -0.2645 0.8101 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1657(4) -0.2352(3) 0.89496(13) 0.0176(6) Uani 1 1 d . . . . .
H8 H 0.1020 -0.3028 0.9038 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2171(4) -0.1571(3) 0.93742(13) 0.0144(6) Uani 1 1 d . . . . .
C10 C 0.1936(4) -0.1494(3) 0.99846(13) 0.0160(6) Uani 1 1 d . . . . .
C11 C 0.1057(4) -0.2127(3) 1.03780(13) 0.0201(7) Uani 1 1 d . . . . .
H11 H 0.0464 -0.2812 1.0267 0.024 Uiso 1 1 calc R U . . .
C12 C 0.1063(4) -0.1735(3) 1.09386(14) 0.0214(7) Uani 1 1 d . . . . .
H12 H 0.0449 -0.2145 1.1212 0.026 Uiso 1 1 calc R U . . .
C13 C 0.1959(4) -0.0748(3) 1.11016(13) 0.0220(7) Uani 1 1 d . . . . .
H13 H 0.1956 -0.0509 1.1488 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2863(4) -0.0096(3) 1.07170(13) 0.0195(7) Uani 1 1 d . . . . .
H14 H 0.3483 0.0573 1.0830 0.023 Uiso 1 1 calc R U . . .
C15 C 0.2800(4) -0.0487(3) 1.01594(13) 0.0149(6) Uani 1 1 d . . . . .
C16 C 0.3109(4) -0.0590(3) 0.92310(12) 0.0135(6) Uani 1 1 d . . . . .
C17 C 0.6380(4) 0.0925(3) 0.89570(12) 0.0143(6) Uani 1 1 d . . . . .
C18 C 0.6871(4) 0.1939(3) 0.92613(12) 0.0179(6) Uani 1 1 d . . . . .
H18 H 0.6316 0.2679 0.9232 0.021 Uiso 1 1 calc R U . . .
C19 C 0.8181(4) 0.1859(3) 0.96088(12) 0.0211(6) Uani 1 1 d . . . . .
H19 H 0.8537 0.2556 0.9805 0.025 Uiso 1 1 calc R U . . .
C20 C 0.8962(4) 0.0779(3) 0.96690(14) 0.0236(7) Uani 1 1 d . . . . .
H20 H 0.9831 0.0724 0.9916 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8475(4) -0.0228(3) 0.93681(16) 0.0261(8) Uani 1 1 d . . . . .
H21 H 0.9011 -0.0973 0.9409 0.031 Uiso 1 1 calc R U . . .
C22 C 0.7207(4) -0.0150(3) 0.90068(15) 0.0208(7) Uani 1 1 d . . . . .
H22 H 0.6902 -0.0836 0.8792 0.025 Uiso 1 1 calc R U . . .
C23 C 0.4062(4) 0.3466(3) 0.83950(14) 0.0197(7) Uani 1 1 d . . . . .
H23 H 0.4843 0.3613 0.8119 0.024 Uiso 1 1 calc R U . . .
C24 C -0.0392(4) 0.3348(3) 0.79579(14) 0.0249(8) Uani 1 1 d . . . . .
H24 H -0.1147 0.3829 0.8146 0.030 Uiso 1 1 calc R U . . .
C25 C 0.0725(4) 0.3770(3) 0.75615(14) 0.0231(7) Uani 1 1 d . . . . .
H25 H 0.0849 0.4583 0.7439 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1616(4) 0.2773(3) 0.73820(13) 0.0212(7) Uani 1 1 d . . . . .
H26 H 0.2444 0.2797 0.7116 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1068(4) 0.1729(3) 0.76653(14) 0.0200(7) Uani 1 1 d . . . . .
H27 H 0.1466 0.0933 0.7623 0.024 Uiso 1 1 calc R U . . .
C28 C -0.0185(4) 0.2078(4) 0.80245(14) 0.0243(7) Uani 1 1 d . . . . .
H28 H -0.0773 0.1560 0.8264 0.029 Uiso 1 1 calc R U . . .
B1 B 0.5457(5) 0.0900(4) 0.77067(15) 0.0223(8) Uani 1 1 d . . . . .
H1BA H 0.4565 0.0824 0.7451 0.033 Uiso 1 1 calc R U . . .
H1BB H 0.6142 0.0199 0.7660 0.033 Uiso 1 1 calc R U . . .
H1BC H 0.6033 0.1640 0.7616 0.033 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
Fe1 C4 2.033(3) . ?
Fe1 C26 2.041(3) . ?
Fe1 C25 2.038(3) . ?
Fe1 C3 2.040(3) . ?
Fe1 C23 2.039(3) . ?
Fe1 C24 2.044(4) . ?
Fe1 C27 2.048(3) . ?
Fe1 C28 2.056(4) . ?
Fe1 C2 2.059(3) . ?
Fe1 C1 2.060(3) . ?
P1 C4 1.779(3) . ?
P1 C5 1.812(3) . ?
P1 C17 1.816(3) . ?
P1 B1 1.913(4) . ?
O1 C15 1.388(4) . ?
O1 C16 1.392(3) . ?
C1 C23 1.419(5) . ?
C1 C2 1.427(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.427(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.443(4) . ?
C3 H3 0.9500 . ?
C4 C23 1.432(4) . ?
C5 C16 1.394(4) . ?
C5 C6 1.404(4) . ?
C6 C7 1.397(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 C16 1.394(4) . ?
C9 C10 1.457(4) . ?
C10 C11 1.387(4) . ?
C10 C15 1.401(4) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C17 C22 1.390(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.396(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.420(5) . ?
C24 C28 1.424(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.415(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.424(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
B1 H1BA 0.9800 . ?
B1 H1BB 0.9800 . ?
B1 H1BC 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
C4 Fe1 C26 119.22(13) . . ?
C4 Fe1 C25 153.01(14) . . ?
C26 Fe1 C25 40.38(14) . . ?
C4 Fe1 C3 41.51(13) . . ?
C26 Fe1 C3 155.12(14) . . ?
C25 Fe1 C3 163.60(14) . . ?
C4 Fe1 C23 41.19(12) . . ?
C26 Fe1 C23 106.77(14) . . ?
C25 Fe1 C23 118.00(14) . . ?
C3 Fe1 C23 69.16(14) . . ?
C4 Fe1 C24 164.90(14) . . ?
C26 Fe1 C24 68.10(14) . . ?
C25 Fe1 C24 40.72(14) . . ?
C3 Fe1 C24 126.76(15) . . ?
C23 Fe1 C24 152.87(14) . . ?
C4 Fe1 C27 108.04(13) . . ?
C26 Fe1 C27 40.49(13) . . ?
C25 Fe1 C27 68.17(14) . . ?
C3 Fe1 C27 121.00(14) . . ?
C23 Fe1 C27 126.22(14) . . ?
C24 Fe1 C27 68.17(14) . . ?
C4 Fe1 C28 127.08(14) . . ?
C26 Fe1 C28 68.28(14) . . ?
C25 Fe1 C28 68.50(15) . . ?
C3 Fe1 C28 108.72(14) . . ?
C23 Fe1 C28 164.41(14) . . ?
C24 Fe1 C28 40.66(15) . . ?
C27 Fe1 C28 40.61(14) . . ?
C4 Fe1 C2 69.10(13) . . ?
C26 Fe1 C2 162.47(14) . . ?
C25 Fe1 C2 125.59(14) . . ?
C3 Fe1 C2 40.74(13) . . ?
C23 Fe1 C2 68.49(14) . . ?
C24 Fe1 C2 107.95(14) . . ?
C27 Fe1 C2 155.64(14) . . ?
C28 Fe1 C2 120.67(14) . . ?
C4 Fe1 C1 68.85(13) . . ?
C26 Fe1 C1 125.10(14) . . ?
C25 Fe1 C1 106.51(14) . . ?
C3 Fe1 C1 68.61(14) . . ?
C23 Fe1 C1 40.49(13) . . ?
C24 Fe1 C1 119.19(14) . . ?
C27 Fe1 C1 162.86(14) . . ?
C28 Fe1 C1 154.41(14) . . ?
C2 Fe1 C1 40.56(14) . . ?
C4 P1 C5 108.05(14) . . ?
C4 P1 C17 105.75(15) . . ?
C5 P1 C17 104.28(14) . . ?
C4 P1 B1 114.32(16) . . ?
C5 P1 B1 113.67(17) . . ?
C17 P1 B1 110.02(16) . . ?
C15 O1 C16 105.3(2) . . ?
C23 C1 C2 108.3(3) . . ?
C23 C1 Fe1 68.99(18) . . ?
C2 C1 Fe1 69.68(19) . . ?
C23 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 127.0 . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 Fe1 68.92(19) . . ?
C1 C2 Fe1 69.76(18) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.9 . . ?
C2 C3 C4 107.9(3) . . ?
C2 C3 Fe1 70.34(19) . . ?
C4 C3 Fe1 68.99(17) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
Fe1 C3 H3 126.2 . . ?
C23 C4 C3 107.2(3) . . ?
C23 C4 P1 122.7(2) . . ?
C3 C4 P1 130.0(2) . . ?
C23 C4 Fe1 69.65(18) . . ?
C3 C4 Fe1 69.50(18) . . ?
P1 C4 Fe1 126.97(16) . . ?
C16 C5 C6 114.8(3) . . ?
C16 C5 P1 125.4(2) . . ?
C6 C5 P1 119.8(2) . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C8 C9 C16 119.4(3) . . ?
C8 C9 C10 134.6(3) . . ?
C16 C9 C10 105.9(3) . . ?
C11 C10 C15 119.6(3) . . ?
C11 C10 C9 135.0(3) . . ?
C15 C10 C9 105.3(3) . . ?
C12 C11 C10 118.5(3) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 122.3(3) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 115.8(3) . . ?
C15 C14 H14 122.1 . . ?
C13 C14 H14 122.1 . . ?
C14 C15 O1 124.9(3) . . ?
C14 C15 C10 123.3(3) . . ?
O1 C15 C10 111.8(3) . . ?
O1 C16 C5 124.3(3) . . ?
O1 C16 C9 111.6(3) . . ?
C5 C16 C9 124.1(3) . . ?
C22 C17 C18 119.2(3) . . ?
C22 C17 P1 118.5(2) . . ?
C18 C17 P1 122.2(2) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C1 C23 C4 108.5(3) . . ?
C1 C23 Fe1 70.5(2) . . ?
C4 C23 Fe1 69.16(19) . . ?
C1 C23 H23 125.8 . . ?
C4 C23 H23 125.8 . . ?
Fe1 C23 H23 126.1 . . ?
C25 C24 C28 108.2(3) . . ?
C25 C24 Fe1 69.4(2) . . ?
C28 C24 Fe1 70.1(2) . . ?
C25 C24 H24 125.9 . . ?
C28 C24 H24 125.9 . . ?
Fe1 C24 H24 126.1 . . ?
C26 C25 C24 108.0(3) . . ?
C26 C25 Fe1 69.92(18) . . ?
C24 C25 Fe1 69.84(19) . . ?
C26 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
Fe1 C25 H25 125.8 . . ?
C25 C26 C27 108.4(3) . . ?
C25 C26 Fe1 69.70(19) . . ?
C27 C26 Fe1 70.00(18) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 H26 125.8 . . ?
Fe1 C26 H26 126.1 . . ?
C26 C27 C28 108.2(3) . . ?
C26 C27 Fe1 69.51(19) . . ?
C28 C27 Fe1 70.00(19) . . ?
C26 C27 H27 125.9 . . ?
C28 C27 H27 125.9 . . ?
Fe1 C27 H27 126.2 . . ?
C24 C28 C27 107.2(3) . . ?
C24 C28 Fe1 69.2(2) . . ?
C27 C28 Fe1 69.39(19) . . ?
C24 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
Fe1 C28 H28 126.6 . . ?
P1 B1 H1BA 109.5 . . ?
P1 B1 H1BB 109.5 . . ?
H1BA B1 H1BB 109.5 . . ?
P1 B1 H1BC 109.5 . . ?
H1BA B1 H1BC 109.5 . . ?
H1BB B1 H1BC 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
C23 C1 C2 C3 0.1(4) . . . . ?
Fe1 C1 C2 C3 58.4(2) . . . . ?
C23 C1 C2 Fe1 -58.3(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
Fe1 C2 C3 C4 59.0(2) . . . . ?
C1 C2 C3 Fe1 -58.9(2) . . . . ?
C2 C3 C4 C23 -0.1(4) . . . . ?
Fe1 C3 C4 C23 59.7(2) . . . . ?
C2 C3 C4 P1 178.6(3) . . . . ?
Fe1 C3 C4 P1 -121.6(3) . . . . ?
C2 C3 C4 Fe1 -59.8(2) . . . . ?
C5 P1 C4 C23 -160.8(3) . . . . ?
C17 P1 C4 C23 88.0(3) . . . . ?
B1 P1 C4 C23 -33.2(3) . . . . ?
C5 P1 C4 C3 20.7(3) . . . . ?
C17 P1 C4 C3 -90.5(3) . . . . ?
B1 P1 C4 C3 148.3(3) . . . . ?
C5 P1 C4 Fe1 -72.8(2) . . . . ?
C17 P1 C4 Fe1 176.05(19) . . . . ?
B1 P1 C4 Fe1 54.9(3) . . . . ?
C4 P1 C5 C16 -64.0(3) . . . . ?
C17 P1 C5 C16 48.2(3) . . . . ?
B1 P1 C5 C16 168.0(3) . . . . ?
C4 P1 C5 C6 117.6(3) . . . . ?
C17 P1 C5 C6 -130.3(2) . . . . ?
B1 P1 C5 C6 -10.4(3) . . . . ?
C16 C5 C6 C7 1.9(4) . . . . ?
P1 C5 C6 C7 -179.5(2) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C16 -0.2(5) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C8 C9 C10 C11 -3.8(7) . . . . ?
C16 C9 C10 C11 174.9(4) . . . . ?
C8 C9 C10 C15 179.5(3) . . . . ?
C16 C9 C10 C15 -1.8(3) . . . . ?
C15 C10 C11 C12 0.0(5) . . . . ?
C9 C10 C11 C12 -176.3(3) . . . . ?
C10 C11 C12 C13 -1.4(5) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 O1 175.6(3) . . . . ?
C13 C14 C15 C10 -2.2(5) . . . . ?
C16 O1 C15 C14 -178.0(3) . . . . ?
C16 O1 C15 C10 0.0(3) . . . . ?
C11 C10 C15 C14 1.9(5) . . . . ?
C9 C10 C15 C14 179.1(3) . . . . ?
C11 C10 C15 O1 -176.2(3) . . . . ?
C9 C10 C15 O1 1.1(3) . . . . ?
C15 O1 C16 C5 177.8(3) . . . . ?
C15 O1 C16 C9 -1.3(3) . . . . ?
C6 C5 C16 O1 178.5(3) . . . . ?
P1 C5 C16 O1 0.0(4) . . . . ?
C6 C5 C16 C9 -2.6(4) . . . . ?
P1 C5 C16 C9 178.9(2) . . . . ?
C8 C9 C16 O1 -179.2(3) . . . . ?
C10 C9 C16 O1 1.9(3) . . . . ?
C8 C9 C16 C5 1.8(5) . . . . ?
C10 C9 C16 C5 -177.1(3) . . . . ?
C4 P1 C17 C22 166.3(2) . . . . ?
C5 P1 C17 C22 52.4(3) . . . . ?
B1 P1 C17 C22 -69.8(3) . . . . ?
C4 P1 C17 C18 -16.3(3) . . . . ?
C5 P1 C17 C18 -130.2(3) . . . . ?
B1 P1 C17 C18 107.6(3) . . . . ?
C22 C17 C18 C19 0.1(4) . . . . ?
P1 C17 C18 C19 -177.3(2) . . . . ?
C17 C18 C19 C20 -2.2(5) . . . . ?
C18 C19 C20 C21 2.1(5) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C20 C21 C22 C17 -2.2(5) . . . . ?
C18 C17 C22 C21 2.1(5) . . . . ?
P1 C17 C22 C21 179.5(3) . . . . ?
C2 C1 C23 C4 -0.2(4) . . . . ?
Fe1 C1 C23 C4 -58.9(2) . . . . ?
C2 C1 C23 Fe1 58.8(2) . . . . ?
C3 C4 C23 C1 0.2(4) . . . . ?
P1 C4 C23 C1 -178.6(2) . . . . ?
Fe1 C4 C23 C1 59.8(2) . . . . ?
C3 C4 C23 Fe1 -59.6(2) . . . . ?
P1 C4 C23 Fe1 121.6(2) . . . . ?
C28 C24 C25 C26 0.2(4) . . . . ?
Fe1 C24 C25 C26 59.8(2) . . . . ?
C28 C24 C25 Fe1 -59.6(2) . . . . ?
C24 C25 C26 C27 -0.2(4) . . . . ?
Fe1 C25 C26 C27 59.5(2) . . . . ?
C24 C25 C26 Fe1 -59.7(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
Fe1 C26 C27 C28 59.5(2) . . . . ?
C25 C26 C27 Fe1 -59.3(2) . . . . ?
C25 C24 C28 C27 0.0(4) . . . . ?
Fe1 C24 C28 C27 -59.2(2) . . . . ?
C25 C24 C28 Fe1 59.2(2) . . . . ?
C26 C27 C28 C24 -0.1(4) . . . . ?
Fe1 C27 C28 C24 59.1(2) . . . . ?
C26 C27 C28 Fe1 -59.2(2) . . . . ?

_refine_diff_density_max         0.747
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.079
####################################################################### 
# 
# 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-DBT-Fc
_database_code_depnum_ccdc_archive 'CCDC 1451383'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 B Fe P S'
_chemical_formula_sum            'C28 H24 B Fe P S'
_chemical_formula_weight         490.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   7.3458(17)
_cell_length_b                   8.618(2)
_cell_length_c                   36.464(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2308.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5909
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.37

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24509
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4705
_reflns_number_gt                3726
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0289P)²+0.2427P]
 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_abs_structure_details 
;
 Flack x determined using 1333 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.038(11)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4705
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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
Fe1 Fe 0.31349(9) 0.52040(7) 0.95288(2) 0.01800(19) Uani 1 1 d . . . . .
S1 S 0.21757(16) 0.30148(14) 0.81794(3) 0.0187(3) Uani 1 1 d . . . . .
P1 P 0.44427(17) 0.21327(14) 0.89990(3) 0.0168(3) Uani 1 1 d . . . . .
C1 C 0.5090(7) 0.6810(6) 0.94156(16) 0.0357(15) Uani 1 1 d . . . . .
H1 H 0.5436 0.7151 0.9178 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3731(7) 0.7474(6) 0.96408(15) 0.0324(15) Uani 1 1 d . . . . .
H2 H 0.3008 0.8353 0.9582 0.039 Uiso 1 1 calc R U . . .
C3 C 0.3639(7) 0.6603(6) 0.99663(15) 0.0281(13) Uani 1 1 d . . . . .
H3 H 0.2832 0.6790 1.0165 0.034 Uiso 1 1 calc R U . . .
C4 C 0.4929(7) 0.5420(6) 0.99483(15) 0.0307(13) Uani 1 1 d . . . . .
H4 H 0.5158 0.4662 1.0132 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5830(7) 0.5552(7) 0.96091(16) 0.0363(16) Uani 1 1 d . . . . .
H5 H 0.6784 0.4898 0.9525 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1829(6) 0.4639(5) 0.90566(12) 0.0211(11) Uani 1 1 d . . . . .
H6 H 0.2045 0.5076 0.8821 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0568(6) 0.5184(6) 0.93201(13) 0.0243(12) Uani 1 1 d . . . . .
H7 H -0.0217 0.6052 0.9292 0.029 Uiso 1 1 calc R U . . .
C8 C 0.0671(7) 0.4224(6) 0.96306(14) 0.0281(14) Uani 1 1 d . . . . .
H8 H -0.0036 0.4337 0.9847 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1992(7) 0.3068(6) 0.95698(13) 0.0257(12) Uani 1 1 d . . . . .
H9 H 0.2336 0.2275 0.9737 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2725(6) 0.3306(5) 0.92091(12) 0.0169(11) Uani 1 1 d . . . . .
C11 C 0.3263(7) 0.0535(5) 0.87755(13) 0.0179(11) Uani 1 1 d . . . . .
C12 C 0.1462(6) 0.0154(6) 0.88512(13) 0.0230(12) Uani 1 1 d . . . . .
H12 H 0.0784 0.0747 0.9023 0.028 Uiso 1 1 calc R U . . .
C13 C 0.0658(8) -0.1100(6) 0.86738(15) 0.0314(14) Uani 1 1 d . . . . .
H13 H -0.0567 -0.1373 0.8727 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1640(8) -0.1948(6) 0.84198(15) 0.0328(14) Uani 1 1 d . . . . .
H14 H 0.1079 -0.2796 0.8297 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3406(8) -0.1580(6) 0.83431(14) 0.0315(14) Uani 1 1 d . . . . .
H15 H 0.4070 -0.2167 0.8168 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4230(7) -0.0342(6) 0.85227(14) 0.0257(12) Uani 1 1 d . . . . .
H16 H 0.5465 -0.0095 0.8472 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5319(6) 0.3304(5) 0.86250(12) 0.0156(11) Uani 1 1 d . . . . .
C18 C 0.7044(7) 0.3930(5) 0.86607(13) 0.0204(11) Uani 1 1 d . . . . .
H18 H 0.7752 0.3671 0.8870 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7773(6) 0.4927(6) 0.83996(13) 0.0236(12) Uani 1 1 d . . . . .
H19 H 0.8956 0.5344 0.8435 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6803(6) 0.5319(5) 0.80901(12) 0.0232(11) Uani 1 1 d . . . . .
H20 H 0.7307 0.6009 0.7914 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5070(6) 0.4692(5) 0.80380(12) 0.0146(10) Uani 1 1 d . . . . .
C22 C 0.3819(6) 0.4966(5) 0.77364(12) 0.0161(11) Uani 1 1 d . . . . .
C23 C 0.4006(7) 0.5928(5) 0.74306(14) 0.0225(12) Uani 1 1 d . . . . .
H23 H 0.5096 0.6501 0.7395 0.027 Uiso 1 1 calc R U . . .
C24 C 0.2599(7) 0.6046(5) 0.71788(13) 0.0249(13) Uani 1 1 d . . . . .
H24 H 0.2724 0.6713 0.6973 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1023(7) 0.5206(6) 0.72249(13) 0.0249(12) Uani 1 1 d . . . . .
H25 H 0.0076 0.5297 0.7049 0.030 Uiso 1 1 calc R U . . .
C26 C 0.0790(7) 0.4226(5) 0.75236(13) 0.0231(12) Uani 1 1 d . . . . .
H26 H -0.0296 0.3641 0.7553 0.028 Uiso 1 1 calc R U . . .
C27 C 0.2197(6) 0.4126(5) 0.77782(12) 0.0160(11) Uani 1 1 d . . . . .
C28 C 0.4351(6) 0.3683(5) 0.83033(12) 0.0134(11) Uani 1 1 d . . . . .
B1 B 0.6282(8) 0.1278(7) 0.93074(17) 0.0276(15) Uani 1 1 d . . . . .
H1AB H 0.7005 0.2119 0.9415 0.041 Uiso 1 1 calc R U . . .
H1BB H 0.7076 0.0601 0.9162 0.041 Uiso 1 1 calc R U . . .
H1CB H 0.5711 0.0674 0.9504 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
Fe1 C5 2.024(5) . ?
Fe1 C4 2.027(5) . ?
Fe1 C9 2.029(5) . ?
Fe1 C6 2.030(4) . ?
Fe1 C10 2.031(4) . ?
Fe1 C8 2.031(5) . ?
Fe1 C7 2.034(5) . ?
Fe1 C3 2.034(5) . ?
Fe1 C1 2.037(5) . ?
Fe1 C2 2.046(5) . ?
S1 C27 1.749(5) . ?
S1 C28 1.757(5) . ?
P1 C10 1.789(5) . ?
P1 C17 1.814(5) . ?
P1 C11 1.819(5) . ?
P1 B1 1.906(6) . ?
C1 C5 1.403(7) . ?
C1 C2 1.413(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.406(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.415(6) . ?
C6 C10 1.436(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(6) . ?
C9 H9 0.9500 . ?
C11 C16 1.388(6) . ?
C11 C12 1.391(6) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.384(6) . ?
C17 C28 1.410(6) . ?
C18 C19 1.389(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(6) . ?
C20 H20 0.9500 . ?
C21 C28 1.404(6) . ?
C21 C22 1.453(6) . ?
C22 C23 1.396(6) . ?
C22 C27 1.402(6) . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(6) . ?
C26 H26 0.9500 . ?
B1 H1AB 0.9800 . ?
B1 H1BB 0.9800 . ?
B1 H1CB 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
C5 Fe1 C4 40.7(2) . . ?
C5 Fe1 C9 121.9(2) . . ?
C4 Fe1 C9 107.3(2) . . ?
C5 Fe1 C6 128.3(2) . . ?
C4 Fe1 C6 165.7(2) . . ?
C9 Fe1 C6 69.49(19) . . ?
C5 Fe1 C10 110.3(2) . . ?
C4 Fe1 C10 127.12(19) . . ?
C9 Fe1 C10 41.43(18) . . ?
C6 Fe1 C10 41.41(17) . . ?
C5 Fe1 C8 155.1(2) . . ?
C4 Fe1 C8 118.6(2) . . ?
C9 Fe1 C8 40.6(2) . . ?
C6 Fe1 C8 68.6(2) . . ?
C10 Fe1 C8 68.77(19) . . ?
C5 Fe1 C7 164.3(2) . . ?
C4 Fe1 C7 152.3(2) . . ?
C9 Fe1 C7 68.7(2) . . ?
C6 Fe1 C7 40.75(17) . . ?
C10 Fe1 C7 68.95(19) . . ?
C8 Fe1 C7 40.43(19) . . ?
C5 Fe1 C3 67.7(2) . . ?
C4 Fe1 C3 40.14(19) . . ?
C9 Fe1 C3 123.7(2) . . ?
C6 Fe1 C3 153.3(2) . . ?
C10 Fe1 C3 162.7(2) . . ?
C8 Fe1 C3 105.4(2) . . ?
C7 Fe1 C3 117.9(2) . . ?
C5 Fe1 C1 40.4(2) . . ?
C4 Fe1 C1 68.4(2) . . ?
C9 Fe1 C1 157.4(2) . . ?
C6 Fe1 C1 108.9(2) . . ?
C10 Fe1 C1 122.4(2) . . ?
C8 Fe1 C1 161.4(2) . . ?
C7 Fe1 C1 125.7(2) . . ?
C3 Fe1 C1 68.1(2) . . ?
C5 Fe1 C2 67.7(2) . . ?
C4 Fe1 C2 67.8(2) . . ?
C9 Fe1 C2 160.3(2) . . ?
C6 Fe1 C2 120.0(2) . . ?
C10 Fe1 C2 156.4(2) . . ?
C8 Fe1 C2 123.5(2) . . ?
C7 Fe1 C2 106.3(2) . . ?
C3 Fe1 C2 40.3(2) . . ?
C1 Fe1 C2 40.5(2) . . ?
C27 S1 C28 91.6(2) . . ?
C10 P1 C17 104.9(2) . . ?
C10 P1 C11 106.5(2) . . ?
C17 P1 C11 104.6(2) . . ?
C10 P1 B1 117.8(3) . . ?
C17 P1 B1 114.0(3) . . ?
C11 P1 B1 108.0(2) . . ?
C5 C1 C2 107.1(5) . . ?
C5 C1 Fe1 69.3(3) . . ?
C2 C1 Fe1 70.1(3) . . ?
C5 C1 H1 126.4 . . ?
C2 C1 H1 126.4 . . ?
Fe1 C1 H1 125.7 . . ?
C3 C2 C1 108.0(5) . . ?
C3 C2 Fe1 69.4(3) . . ?
C1 C2 Fe1 69.4(3) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Fe1 C2 H2 126.8 . . ?
C4 C3 C2 108.5(5) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 Fe1 70.3(3) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.9 . . ?
C3 C4 C5 107.6(5) . . ?
C3 C4 Fe1 70.2(3) . . ?
C5 C4 Fe1 69.5(3) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 125.7 . . ?
C1 C5 C4 108.8(5) . . ?
C1 C5 Fe1 70.3(3) . . ?
C4 C5 Fe1 69.8(3) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Fe1 C5 H5 125.9 . . ?
C7 C6 C10 107.6(4) . . ?
C7 C6 Fe1 69.8(3) . . ?
C10 C6 Fe1 69.3(2) . . ?
C7 C6 H6 126.2 . . ?
C10 C6 H6 126.2 . . ?
Fe1 C6 H6 126.3 . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 Fe1 69.7(3) . . ?
C6 C7 Fe1 69.5(3) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.6 . . ?
C7 C8 C9 109.1(4) . . ?
C7 C8 Fe1 69.9(3) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Fe1 C8 H8 126.6 . . ?
C8 C9 C10 107.5(4) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 69.4(3) . . ?
C8 C9 H9 126.2 . . ?
C10 C9 H9 126.2 . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 C9 107.3(4) . . ?
C6 C10 P1 127.6(3) . . ?
C9 C10 P1 125.1(4) . . ?
C6 C10 Fe1 69.3(3) . . ?
C9 C10 Fe1 69.2(3) . . ?
P1 C10 Fe1 126.6(2) . . ?
C16 C11 C12 119.3(5) . . ?
C16 C11 P1 117.8(4) . . ?
C12 C11 P1 122.9(4) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.0(5) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.5(5) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C28 116.7(4) . . ?
C18 C17 P1 118.1(4) . . ?
C28 C17 P1 125.1(4) . . ?
C17 C18 C19 122.0(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C28 119.3(4) . . ?
C20 C21 C22 128.1(4) . . ?
C28 C21 C22 112.6(4) . . ?
C23 C22 C27 118.5(4) . . ?
C23 C22 C21 129.7(4) . . ?
C27 C22 C21 111.8(4) . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.5(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.3(5) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 118.0(5) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C22 121.8(4) . . ?
C26 C27 S1 125.8(4) . . ?
C22 C27 S1 112.4(3) . . ?
C21 C28 C17 121.8(4) . . ?
C21 C28 S1 111.6(3) . . ?
C17 C28 S1 126.6(4) . . ?
P1 B1 H1AB 109.5 . . ?
P1 B1 H1BB 109.5 . . ?
H1AB B1 H1BB 109.5 . . ?
P1 B1 H1CB 109.5 . . ?
H1AB B1 H1CB 109.5 . . ?
H1BB B1 H1CB 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
C5 C1 C2 C3 -0.8(6) . . . . ?
Fe1 C1 C2 C3 58.8(3) . . . . ?
C5 C1 C2 Fe1 -59.7(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
Fe1 C2 C3 C4 59.4(4) . . . . ?
C1 C2 C3 Fe1 -58.8(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
Fe1 C3 C4 C5 59.7(3) . . . . ?
C2 C3 C4 Fe1 -59.8(4) . . . . ?
C2 C1 C5 C4 0.8(6) . . . . ?
Fe1 C1 C5 C4 -59.4(4) . . . . ?
C2 C1 C5 Fe1 60.2(3) . . . . ?
C3 C4 C5 C1 -0.5(6) . . . . ?
Fe1 C4 C5 C1 59.7(4) . . . . ?
C3 C4 C5 Fe1 -60.1(4) . . . . ?
C10 C6 C7 C8 0.2(5) . . . . ?
Fe1 C6 C7 C8 -59.0(3) . . . . ?
C10 C6 C7 Fe1 59.2(3) . . . . ?
C6 C7 C8 C9 0.2(6) . . . . ?
Fe1 C7 C8 C9 -58.7(3) . . . . ?
C6 C7 C8 Fe1 58.9(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
Fe1 C8 C9 C10 -59.3(3) . . . . ?
C7 C8 C9 Fe1 58.9(3) . . . . ?
C7 C6 C10 C9 -0.5(5) . . . . ?
Fe1 C6 C10 C9 59.0(3) . . . . ?
C7 C6 C10 P1 179.6(3) . . . . ?
Fe1 C6 C10 P1 -120.9(4) . . . . ?
C7 C6 C10 Fe1 -59.5(3) . . . . ?
C8 C9 C10 C6 0.6(5) . . . . ?
Fe1 C9 C10 C6 -59.0(3) . . . . ?
C8 C9 C10 P1 -179.5(3) . . . . ?
Fe1 C9 C10 P1 120.9(3) . . . . ?
C8 C9 C10 Fe1 59.6(3) . . . . ?
C17 P1 C10 C6 17.5(4) . . . . ?
C11 P1 C10 C6 -93.1(4) . . . . ?
B1 P1 C10 C6 145.6(4) . . . . ?
C17 P1 C10 C9 -162.3(4) . . . . ?
C11 P1 C10 C9 87.1(4) . . . . ?
B1 P1 C10 C9 -34.2(5) . . . . ?
C17 P1 C10 Fe1 -73.3(3) . . . . ?
C11 P1 C10 Fe1 176.1(3) . . . . ?
B1 P1 C10 Fe1 54.7(4) . . . . ?
C10 P1 C11 C16 165.4(4) . . . . ?
C17 P1 C11 C16 54.6(4) . . . . ?
B1 P1 C11 C16 -67.2(4) . . . . ?
C10 P1 C11 C12 -15.5(4) . . . . ?
C17 P1 C11 C12 -126.3(4) . . . . ?
B1 P1 C11 C12 111.9(4) . . . . ?
C16 C11 C12 C13 0.1(7) . . . . ?
P1 C11 C12 C13 -179.0(4) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
C12 C13 C14 C15 0.7(8) . . . . ?
C13 C14 C15 C16 0.2(8) . . . . ?
C12 C11 C16 C15 0.8(7) . . . . ?
P1 C11 C16 C15 179.9(4) . . . . ?
C14 C15 C16 C11 -0.9(7) . . . . ?
C10 P1 C17 C18 108.0(4) . . . . ?
C11 P1 C17 C18 -140.1(4) . . . . ?
B1 P1 C17 C18 -22.3(5) . . . . ?
C10 P1 C17 C28 -69.4(4) . . . . ?
C11 P1 C17 C28 42.5(4) . . . . ?
B1 P1 C17 C28 160.3(4) . . . . ?
C28 C17 C18 C19 2.2(7) . . . . ?
P1 C17 C18 C19 -175.5(3) . . . . ?
C17 C18 C19 C20 -0.8(7) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C19 C20 C21 C28 0.4(7) . . . . ?
C19 C20 C21 C22 179.0(4) . . . . ?
C20 C21 C22 C23 -1.2(8) . . . . ?
C28 C21 C22 C23 177.5(5) . . . . ?
C20 C21 C22 C27 179.9(4) . . . . ?
C28 C21 C22 C27 -1.4(6) . . . . ?
C27 C22 C23 C24 0.6(7) . . . . ?
C21 C22 C23 C24 -178.2(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C23 C24 C25 C26 0.3(7) . . . . ?
C24 C25 C26 C27 0.5(7) . . . . ?
C25 C26 C27 C22 -0.8(7) . . . . ?
C25 C26 C27 S1 178.1(4) . . . . ?
C23 C22 C27 C26 0.2(7) . . . . ?
C21 C22 C27 C26 179.2(4) . . . . ?
C23 C22 C27 S1 -178.8(4) . . . . ?
C21 C22 C27 S1 0.2(5) . . . . ?
C28 S1 C27 C26 -178.2(4) . . . . ?
C28 S1 C27 C22 0.7(4) . . . . ?
C20 C21 C28 C17 1.1(7) . . . . ?
C22 C21 C28 C17 -177.8(4) . . . . ?
C20 C21 C28 S1 -179.2(3) . . . . ?
C22 C21 C28 S1 1.9(5) . . . . ?
C18 C17 C28 C21 -2.3(6) . . . . ?
P1 C17 C28 C21 175.1(3) . . . . ?
C18 C17 C28 S1 178.1(3) . . . . ?
P1 C17 C28 S1 -4.5(6) . . . . ?
C27 S1 C28 C21 -1.5(3) . . . . ?
C27 S1 C28 C17 178.1(4) . . . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_Ru5
_database_code_depnum_ccdc_archive 'CCDC 1451384'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C29 H29 Cl2 O P Ru), C H2 Cl2, H2 O'
_chemical_formula_sum            'C59 H62 Cl6 O3 P2 Ru2'
_chemical_formula_weight         1295.86

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'
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      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                   17.3656(16)
_cell_length_b                   7.1675(6)
_cell_length_c                   23.078(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.562(4)
_cell_angle_gamma                90
_cell_volume                     2871.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      35.05

_exptl_crystal_description       Prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.904
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean photon
_diffrn_reflns_number            95065
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         36.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             27852
_reflns_number_gt                22141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.987
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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+2.2558P]
 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_abs_structure_details 
;
 Flack x determined using 8646 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.002(8)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         27852
_refine_ls_number_parameters     631
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.069
_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 0.35050(2) 0.55225(4) 0.48015(2) 0.01110(6) Uani 1 1 d . . . . .
Ru2 Ru 0.24452(2) 0.94485(4) 0.12892(2) 0.01245(6) Uani 1 1 d . . . . .
Cl1 Cl 0.38273(6) 0.79100(14) 0.41144(4) 0.01767(18) Uani 1 1 d . . . . .
Cl2 Cl 0.31654(7) 0.79585(15) 0.54734(5) 0.0215(2) Uani 1 1 d . . . . .
Cl3 Cl 0.33579(6) 1.19886(14) 0.13401(4) 0.01604(18) Uani 1 1 d . . . . .
Cl4 Cl 0.14346(6) 1.17317(14) 0.11299(4) 0.01600(18) Uani 1 1 d . . . . .
P1 P 0.22557(6) 0.58835(14) 0.44166(5) 0.01308(19) Uani 1 1 d . . . . .
P2 P 0.25606(6) 0.96653(15) 0.02846(5) 0.01339(18) Uani 1 1 d . . . . .
O1 O 0.06714(19) 0.4772(6) 0.37076(16) 0.0319(9) Uani 1 1 d . . . . .
O2 O 0.29628(19) 0.8918(5) -0.10344(14) 0.0219(7) Uani 1 1 d . . . . .
C1 C 0.4310(2) 0.3534(6) 0.43995(18) 0.0156(7) Uani 1 1 d . . . . .
C2 C 0.3621(2) 0.2608(5) 0.45313(18) 0.0149(7) Uani 1 1 d . . . . .
H2 H 0.3345 0.1945 0.4236 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3336(2) 0.2656(6) 0.51003(18) 0.0152(7) Uani 1 1 d . . . . .
H3 H 0.2871 0.2019 0.5182 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3729(3) 0.3631(6) 0.55441(18) 0.0162(7) Uani 1 1 d . . . . .
C5 C 0.3464(3) 0.3713(8) 0.61607(19) 0.0236(9) Uani 1 1 d . . . . .
H5 H 0.3545 0.5013 0.6307 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2623(3) 0.3212(13) 0.6232(2) 0.0452(18) Uani 1 1 d . . . . .
H6 H 0.2302 0.3976 0.5969 0.068 Uiso 1 1 calc R U . . .
H6A H 0.2479 0.3446 0.6633 0.068 Uiso 1 1 calc R U . . .
H6B H 0.2545 0.1889 0.6140 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3990(3) 0.2391(9) 0.6525(2) 0.0314(12) Uani 1 1 d . . . . .
H7 H 0.3917 0.1105 0.6390 0.047 Uiso 1 1 calc R U . . .
H7A H 0.3857 0.2476 0.6934 0.047 Uiso 1 1 calc R U . . .
H7B H 0.4530 0.2755 0.6481 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4442(2) 0.4514(7) 0.54099(17) 0.0162(7) Uani 1 1 d . . . . .
H8 H 0.4727 0.5143 0.5708 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4727(2) 0.4472(7) 0.48528(18) 0.0167(7) Uani 1 1 d . . . . .
H9 H 0.5201 0.5071 0.4774 0.020 Uiso 1 1 calc R U . . .
C10 C 0.4634(3) 0.3521(7) 0.3800(2) 0.0227(9) Uani 1 1 d . . . . .
H10 H 0.4364 0.2581 0.3562 0.034 Uiso 1 1 calc R U . . .
H10A H 0.5184 0.3219 0.3826 0.034 Uiso 1 1 calc R U . . .
H10B H 0.4564 0.4753 0.3622 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1924(3) 0.8275(6) 0.4322(2) 0.0204(8) Uani 1 1 d . . . . .
H11 H 0.1391 0.8272 0.4170 0.031 Uiso 1 1 calc R U . . .
H11A H 0.2254 0.8920 0.4048 0.031 Uiso 1 1 calc R U . . .
H11B H 0.1948 0.8921 0.4696 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1536(2) 0.4803(6) 0.48572(19) 0.0174(8) Uani 1 1 d . . . . .
C13 C 0.1190(3) 0.5788(8) 0.5300(2) 0.0273(10) Uani 1 1 d . . . . .
H13 H 0.1316 0.7064 0.5360 0.033 Uiso 1 1 calc R U . . .
C14 C 0.0660(3) 0.4925(9) 0.5656(3) 0.0382(14) Uani 1 1 d . . . . .
H14 H 0.0420 0.5614 0.5952 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0486(3) 0.3039(11) 0.5572(3) 0.0425(16) Uani 1 1 d . . . . .
H15 H 0.0127 0.2445 0.5814 0.051 Uiso 1 1 calc R U . . .
C16 C 0.0828(3) 0.2048(9) 0.5148(3) 0.0348(13) Uani 1 1 d . . . . .
H16 H 0.0709 0.0764 0.5097 0.042 Uiso 1 1 calc R U . . .
C17 C 0.1352(3) 0.2908(7) 0.4788(2) 0.0230(9) Uani 1 1 d . . . . .
H17 H 0.1588 0.2204 0.4492 0.028 Uiso 1 1 calc R U . . .
C18 C 0.2085(3) 0.4903(6) 0.36961(18) 0.0161(8) Uani 1 1 d . . . . .
C19 C 0.2709(2) 0.4576(7) 0.33403(18) 0.0175(7) Uani 1 1 d . . . . .
H19 H 0.3215 0.4827 0.3488 0.021 Uiso 1 1 calc R U . . .
C29 C 0.0117(4) 0.4174(16) 0.3308(3) 0.0577(10) Uani 1 1 d . . . . .
C20 C 0.2618(3) 0.3889(6) 0.2772(2) 0.0191(8) Uani 1 1 d . . . . .
H20 H 0.3060 0.3671 0.2547 0.023 Uiso 1 1 calc R U . . .
C23 C 0.1365(2) 0.4533(8) 0.34439(18) 0.0205(8) Uani 1 1 d . . . . .
C21 C 0.1903(3) 0.3532(7) 0.25387(19) 0.0217(9) Uani 1 1 d . . . . .
H21 H 0.1842 0.3078 0.2153 0.026 Uiso 1 1 calc R U . . .
C24 C 0.0437(4) 0.3574(15) 0.2794(3) 0.0577(10) Uani 1 1 d . . . . .
C22 C 0.1269(3) 0.3843(7) 0.2874(2) 0.0217(9) Uani 1 1 d . . . . .
C28 C -0.0668(4) 0.4096(15) 0.3405(3) 0.0577(10) Uani 1 1 d . . . . .
H28 H -0.0877 0.4443 0.3766 0.069 Uiso 1 1 calc R U . . .
C26 C -0.0822(4) 0.2972(16) 0.2414(3) 0.0577(10) Uani 1 1 d . . . . .
H26 H -0.1158 0.2596 0.2104 0.069 Uiso 1 1 calc R U . . .
C25 C -0.0027(4) 0.3011(16) 0.2335(3) 0.0577(10) Uani 1 1 d . . . . .
H25 H 0.0186 0.2659 0.1976 0.069 Uiso 1 1 calc R U . . .
C27 C -0.1125(4) 0.3481(15) 0.2944(3) 0.0577(10) Uani 1 1 d . . . . .
H27 H -0.1666 0.3402 0.2990 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3020(3) 0.6734(6) 0.1444(2) 0.0199(8) Uani 1 1 d . . . . .
H30 H 0.3434 0.6156 0.1251 0.024 Uiso 1 1 calc R U . . .
C31 C 0.2250(3) 0.6436(6) 0.1238(2) 0.0247(10) Uani 1 1 d . . . . .
H31 H 0.2155 0.5671 0.0908 0.030 Uiso 1 1 calc R U . . .
C32 C 0.1618(3) 0.7279(7) 0.1525(2) 0.0281(11) Uani 1 1 d . . . . .
C33 C 0.1785(3) 0.8388(7) 0.2024(2) 0.0254(10) Uani 1 1 d . . . . .
H33 H 0.1374 0.8950 0.2223 0.030 Uiso 1 1 calc R U . . .
C34 C 0.2547(3) 0.8670(6) 0.22292(19) 0.0187(8) Uani 1 1 d . . . . .
H34 H 0.2642 0.9390 0.2569 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3176(3) 0.7887(6) 0.19325(18) 0.0166(7) Uani 1 1 d . . . . .
C36 C 0.4008(3) 0.8222(7) 0.2118(2) 0.0209(9) Uani 1 1 d . . . . .
H36 H 0.4280 0.8747 0.1778 0.025 Uiso 1 1 calc R U . . .
C37 C 0.4098(3) 0.9613(8) 0.2617(2) 0.0275(10) Uani 1 1 d . . . . .
H37 H 0.3878 1.0818 0.2498 0.041 Uiso 1 1 calc R U . . .
H37A H 0.4645 0.9771 0.2718 0.041 Uiso 1 1 calc R U . . .
H37B H 0.3827 0.9142 0.2954 0.041 Uiso 1 1 calc R U . . .
C38 C 0.4398(3) 0.6392(8) 0.2283(3) 0.0374(14) Uani 1 1 d . . . . .
H38 H 0.4169 0.5897 0.2635 0.056 Uiso 1 1 calc R U . . .
H38A H 0.4950 0.6607 0.2355 0.056 Uiso 1 1 calc R U . . .
H38B H 0.4326 0.5493 0.1967 0.056 Uiso 1 1 calc R U . . .
C39 C 0.0799(3) 0.7016(10) 0.1303(3) 0.0424(16) Uani 1 1 d . . . . .
H39 H 0.0566 0.5959 0.1503 0.064 Uiso 1 1 calc R U . . .
H39A H 0.0797 0.6768 0.0886 0.064 Uiso 1 1 calc R U . . .
H39B H 0.0501 0.8149 0.1377 0.064 Uiso 1 1 calc R U . . .
C40 C 0.1779(2) 0.8442(6) -0.00992(18) 0.0150(7) Uani 1 1 d . . . . .
C41 C 0.1868(3) 0.6613(6) -0.0279(2) 0.0201(8) Uani 1 1 d . . . . .
H41 H 0.2351 0.6007 -0.0224 0.024 Uiso 1 1 calc R U . . .
C42 C 0.1255(3) 0.5662(7) -0.0538(2) 0.0244(9) Uani 1 1 d . . . . .
H42 H 0.1320 0.4410 -0.0662 0.029 Uiso 1 1 calc R U . . .
C43 C 0.0550(3) 0.6527(7) -0.0617(2) 0.0239(9) Uani 1 1 d . . . . .
H43 H 0.0130 0.5873 -0.0794 0.029 Uiso 1 1 calc R U . . .
C44 C 0.0459(3) 0.8355(8) -0.0437(2) 0.0243(9) Uani 1 1 d . . . . .
H44 H -0.0027 0.8949 -0.0487 0.029 Uiso 1 1 calc R U . . .
C45 C 0.1072(2) 0.9325(7) -0.01844(19) 0.0208(8) Uani 1 1 d . . . . .
H45 H 0.1009 1.0588 -0.0070 0.025 Uiso 1 1 calc R U . . .
C46 C 0.2537(3) 1.2016(6) -0.00132(19) 0.0187(8) Uani 1 1 d . . . . .
H46 H 0.2994 1.2704 0.0125 0.028 Uiso 1 1 calc R U . . .
H46A H 0.2072 1.2658 0.0112 0.028 Uiso 1 1 calc R U . . .
H46B H 0.2533 1.1952 -0.0437 0.028 Uiso 1 1 calc R U . . .
C47 C 0.3434(2) 0.8758(6) -0.00242(19) 0.0160(7) Uani 1 1 d . . . . .
C48 C 0.4089(3) 0.8353(6) 0.0319(2) 0.0183(8) Uani 1 1 d . . . . .
H48 H 0.4063 0.8490 0.0727 0.022 Uiso 1 1 calc R U . . .
C49 C 0.4777(3) 0.7756(7) 0.0084(2) 0.0239(9) Uani 1 1 d . . . . .
H49 H 0.5201 0.7449 0.0336 0.029 Uiso 1 1 calc R U . . .
C50 C 0.4856(3) 0.7603(7) -0.0513(2) 0.0230(9) Uani 1 1 d . . . . .
H50 H 0.5330 0.7232 -0.0673 0.028 Uiso 1 1 calc R U . . .
C51 C 0.4218(3) 0.8009(7) -0.08662(19) 0.0186(8) Uani 1 1 d . . . . .
C52 C 0.3531(2) 0.8575(6) -0.06197(19) 0.0172(8) Uani 1 1 d . . . . .
C53 C 0.3300(3) 0.8547(7) -0.1561(2) 0.0227(9) Uani 1 1 d . . . . .
C54 C 0.4062(3) 0.7999(7) -0.1489(2) 0.0218(9) Uani 1 1 d . . . . .
C55 C 0.4483(3) 0.7563(7) -0.1979(2) 0.0253(10) Uani 1 1 d . . . . .
H55 H 0.5005 0.7173 -0.1941 0.030 Uiso 1 1 calc R U . . .
C56 C 0.4126(3) 0.7711(8) -0.2516(2) 0.0307(11) Uani 1 1 d . . . . .
H56 H 0.4409 0.7434 -0.2852 0.037 Uiso 1 1 calc R U . . .
C57 C 0.3350(4) 0.8266(8) -0.2578(2) 0.0321(12) Uani 1 1 d . . . . .
H57 H 0.3118 0.8352 -0.2955 0.039 Uiso 1 1 calc R U . . .
C58 C 0.2921(3) 0.8690(8) -0.2096(2) 0.0284(11) Uani 1 1 d . . . . .
H58 H 0.2396 0.9057 -0.2131 0.034 Uiso 1 1 calc R U . . .
C1W C 0.6724(5) 0.8481(10) 0.1875(3) 0.0488(17) Uani 1 1 d . . . . .
H1WA H 0.6617 0.7439 0.2143 0.059 Uiso 1 1 calc R U . . .
H1WB H 0.6581 0.9652 0.2073 0.059 Uiso 1 1 calc R U . . .
Cl5 Cl 0.7666(3) 0.8531(7) 0.1762(3) 0.162(2) Uani 1 1 d D . . . .
Cl6 Cl 0.6158(2) 0.8239(5) 0.12870(16) 0.1085(12) Uani 1 1 d . . . . .
O1W O 0.0393(8) 0.8776(19) 0.3074(5) 0.077(3) Uani 0.5 1 d . . P . .
O2W O 0.9522(6) 0.8244(19) 0.2187(4) 0.077(3) Uani 0.5 1 d D . P . .


_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 C3 2.189(4) . ?
Ru1 C2 2.191(4) . ?
Ru1 C4 2.211(4) . ?
Ru1 C1 2.217(4) . ?
Ru1 C8 2.240(4) . ?
Ru1 C9 2.252(4) . ?
Ru1 P1 2.3362(11) . ?
Ru1 Cl1 2.4093(10) . ?
Ru1 Cl2 2.4188(11) . ?
Ru2 C31 2.188(5) . ?
Ru2 C32 2.195(5) . ?
Ru2 C33 2.207(5) . ?
Ru2 C30 2.211(4) . ?
Ru2 C35 2.228(4) . ?
Ru2 C34 2.242(4) . ?
Ru2 P2 2.3378(11) . ?
Ru2 Cl3 2.4146(10) . ?
Ru2 Cl4 2.4204(10) . ?
P1 C12 1.807(5) . ?
P1 C11 1.820(5) . ?
P1 C18 1.822(4) . ?
P2 C47 1.815(4) . ?
P2 C46 1.820(5) . ?
P2 C40 1.824(4) . ?
O1 C23 1.374(5) . ?
O1 C29 1.383(7) . ?
O2 C52 1.377(5) . ?
O2 C53 1.389(6) . ?
C1 C2 1.408(6) . ?
C1 C9 1.425(6) . ?
C1 C10 1.508(6) . ?
C2 C3 1.417(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C8 1.432(6) . ?
C4 C5 1.509(6) . ?
C5 C6 1.518(8) . ?
C5 C7 1.548(7) . ?
C5 H5 1.0000 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.391(7) . ?
C12 C17 1.404(7) . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.390(6) . ?
C18 C19 1.398(6) . ?
C19 C20 1.406(6) . ?
C19 H19 0.9500 . ?
C29 C28 1.388(9) . ?
C29 C24 1.393(10) . ?
C20 C21 1.364(7) . ?
C20 H20 0.9500 . ?
C23 C22 1.410(6) . ?
C21 C22 1.382(7) . ?
C21 H21 0.9500 . ?
C24 C25 1.373(9) . ?
C24 C22 1.463(8) . ?
C28 C27 1.383(9) . ?
C28 H28 0.9500 . ?
C26 C27 1.394(10) . ?
C26 C25 1.397(9) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C27 H27 0.9500 . ?
C30 C35 1.419(6) . ?
C30 C31 1.423(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.430(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.423(8) . ?
C32 C39 1.511(7) . ?
C33 C34 1.408(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.516(6) . ?
C36 C38 1.520(7) . ?
C36 C37 1.529(7) . ?
C36 H36 1.0000 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.385(6) . ?
C40 C45 1.392(6) . ?
C41 C42 1.387(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.379(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(7) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C52 1.395(6) . ?
C47 C48 1.398(6) . ?
C48 C49 1.393(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.388(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.397(6) . ?
C51 C54 1.455(6) . ?
C53 C54 1.385(7) . ?
C53 C58 1.388(7) . ?
C54 C55 1.400(7) . ?
C55 C56 1.374(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.409(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C1W Cl6 1.663(8) . ?
C1W Cl5 1.664(9) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ru1 C2 37.74(16) . . ?
C3 Ru1 C4 37.15(16) . . ?
C2 Ru1 C4 67.70(15) . . ?
C3 Ru1 C1 67.68(16) . . ?
C2 Ru1 C1 37.25(16) . . ?
C4 Ru1 C1 80.25(15) . . ?
C3 Ru1 C8 66.51(16) . . ?
C2 Ru1 C8 78.46(16) . . ?
C4 Ru1 C8 37.53(16) . . ?
C1 Ru1 C8 66.39(15) . . ?
C3 Ru1 C9 78.72(16) . . ?
C2 Ru1 C9 66.57(16) . . ?
C4 Ru1 C9 66.97(16) . . ?
C1 Ru1 C9 37.19(16) . . ?
C8 Ru1 C9 36.06(15) . . ?
C3 Ru1 P1 95.30(11) . . ?
C2 Ru1 P1 95.11(11) . . ?
C4 Ru1 P1 120.30(12) . . ?
C1 Ru1 P1 120.09(12) . . ?
C8 Ru1 P1 157.73(12) . . ?
C9 Ru1 P1 157.09(11) . . ?
C3 Ru1 Cl1 155.42(12) . . ?
C2 Ru1 Cl1 117.71(12) . . ?
C4 Ru1 Cl1 155.01(12) . . ?
C1 Ru1 Cl1 91.19(11) . . ?
C8 Ru1 Cl1 117.63(12) . . ?
C9 Ru1 Cl1 92.09(12) . . ?
P1 Ru1 Cl1 84.32(4) . . ?
C3 Ru1 Cl2 115.99(12) . . ?
C2 Ru1 Cl2 153.72(12) . . ?
C4 Ru1 Cl2 89.23(11) . . ?
C1 Ru1 Cl2 154.13(12) . . ?
C8 Ru1 Cl2 90.96(12) . . ?
C9 Ru1 Cl2 116.96(11) . . ?
P1 Ru1 Cl2 85.63(4) . . ?
Cl1 Ru1 Cl2 88.53(4) . . ?
C31 Ru2 C32 38.1(2) . . ?
C31 Ru2 C33 67.6(2) . . ?
C32 Ru2 C33 37.7(2) . . ?
C31 Ru2 C30 37.73(18) . . ?
C32 Ru2 C30 68.43(19) . . ?
C33 Ru2 C30 79.33(19) . . ?
C31 Ru2 C35 67.97(17) . . ?
C32 Ru2 C35 80.99(17) . . ?
C33 Ru2 C35 67.24(17) . . ?
C30 Ru2 C35 37.28(16) . . ?
C31 Ru2 C34 79.32(18) . . ?
C32 Ru2 C34 67.61(18) . . ?
C33 Ru2 C34 36.89(18) . . ?
C30 Ru2 C34 66.53(17) . . ?
C35 Ru2 C34 37.02(16) . . ?
C31 Ru2 P2 91.69(14) . . ?
C32 Ru2 P2 111.54(15) . . ?
C33 Ru2 P2 147.68(15) . . ?
C30 Ru2 P2 99.65(12) . . ?
C35 Ru2 P2 129.17(12) . . ?
C34 Ru2 P2 165.78(12) . . ?
C31 Ru2 Cl3 147.90(15) . . ?
C32 Ru2 Cl3 162.76(16) . . ?
C33 Ru2 Cl3 125.19(15) . . ?
C30 Ru2 Cl3 111.26(13) . . ?
C35 Ru2 Cl3 89.15(12) . . ?
C34 Ru2 Cl3 96.09(12) . . ?
P2 Ru2 Cl3 85.65(4) . . ?
C31 Ru2 Cl4 123.25(14) . . ?
C32 Ru2 Cl4 92.30(14) . . ?
C33 Ru2 Cl4 87.72(13) . . ?
C30 Ru2 Cl4 160.34(13) . . ?
C35 Ru2 Cl4 146.95(12) . . ?
C34 Ru2 Cl4 110.68(12) . . ?
P2 Ru2 Cl4 83.44(4) . . ?
Cl3 Ru2 Cl4 88.27(4) . . ?
C12 P1 C11 104.5(2) . . ?
C12 P1 C18 104.5(2) . . ?
C11 P1 C18 102.1(2) . . ?
C12 P1 Ru1 112.83(14) . . ?
C11 P1 Ru1 115.96(16) . . ?
C18 P1 Ru1 115.52(14) . . ?
C47 P2 C46 101.2(2) . . ?
C47 P2 C40 104.83(19) . . ?
C46 P2 C40 104.7(2) . . ?
C47 P2 Ru2 117.44(15) . . ?
C46 P2 Ru2 115.75(15) . . ?
C40 P2 Ru2 111.52(14) . . ?
C23 O1 C29 105.6(4) . . ?
C52 O2 C53 105.2(4) . . ?
C2 C1 C9 118.8(4) . . ?
C2 C1 C10 122.4(4) . . ?
C9 C1 C10 118.8(4) . . ?
C2 C1 Ru1 70.4(2) . . ?
C9 C1 Ru1 72.7(2) . . ?
C10 C1 Ru1 130.0(3) . . ?
C1 C2 C3 120.6(4) . . ?
C1 C2 Ru1 72.4(2) . . ?
C3 C2 Ru1 71.1(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
Ru1 C2 H2 129.3 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 Ru1 72.3(2) . . ?
C2 C3 Ru1 71.2(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
Ru1 C3 H3 129.5 . . ?
C3 C4 C8 118.0(4) . . ?
C3 C4 C5 123.6(4) . . ?
C8 C4 C5 118.3(4) . . ?
C3 C4 Ru1 70.6(2) . . ?
C8 C4 Ru1 72.3(2) . . ?
C5 C4 Ru1 130.9(3) . . ?
C4 C5 C6 114.4(4) . . ?
C4 C5 C7 107.3(4) . . ?
C6 C5 C7 110.6(5) . . ?
C4 C5 H5 108.1 . . ?
C6 C5 H5 108.1 . . ?
C7 C5 H5 108.1 . . ?
C5 C6 H6 109.5 . . ?
C5 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C7 H7 109.5 . . ?
C5 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 C4 121.5(4) . . ?
C9 C8 Ru1 72.4(2) . . ?
C4 C8 Ru1 70.1(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C8 H8 119.3 . . ?
Ru1 C8 H8 131.0 . . ?
C8 C9 C1 120.1(4) . . ?
C8 C9 Ru1 71.5(2) . . ?
C1 C9 Ru1 70.1(2) . . ?
C8 C9 H9 119.9 . . ?
C1 C9 H9 119.9 . . ?
Ru1 C9 H9 131.3 . . ?
C1 C10 H10 109.5 . . ?
C1 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C11 H11 109.5 . . ?
P1 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C12 C17 118.3(4) . . ?
C13 C12 P1 121.0(4) . . ?
C17 C12 P1 120.6(4) . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.3(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 115.2(4) . . ?
C23 C18 P1 125.3(3) . . ?
C19 C18 P1 119.4(3) . . ?
C18 C19 C20 122.5(4) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
O1 C29 C28 125.0(6) . . ?
O1 C29 C24 112.2(5) . . ?
C28 C29 C24 122.8(6) . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O1 C23 C18 125.4(4) . . ?
O1 C23 C22 112.0(4) . . ?
C18 C23 C22 122.6(4) . . ?
C20 C21 C22 118.7(4) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C25 C24 C29 120.5(6) . . ?
C25 C24 C22 133.9(6) . . ?
C29 C24 C22 105.4(5) . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 C24 134.9(5) . . ?
C23 C22 C24 104.8(5) . . ?
C27 C28 C29 115.7(7) . . ?
C27 C28 H28 122.1 . . ?
C29 C28 H28 122.1 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C24 C25 C26 117.9(7) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C28 C27 C26 122.4(6) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C35 C30 C31 120.6(4) . . ?
C35 C30 Ru2 72.0(2) . . ?
C31 C30 Ru2 70.3(3) . . ?
C35 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
Ru2 C30 H30 130.8 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 Ru2 72.0(3) . . ?
C32 C31 Ru2 71.2(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
Ru2 C31 H31 129.5 . . ?
C33 C32 C31 118.0(4) . . ?
C33 C32 C39 120.9(6) . . ?
C31 C32 C39 121.2(5) . . ?
C33 C32 Ru2 71.6(3) . . ?
C31 C32 Ru2 70.7(3) . . ?
C39 C32 Ru2 128.4(4) . . ?
C34 C33 C32 121.4(5) . . ?
C34 C33 Ru2 72.9(3) . . ?
C32 C33 Ru2 70.7(3) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
Ru2 C33 H33 129.7 . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 Ru2 70.2(3) . . ?
C35 C34 Ru2 70.9(2) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
Ru2 C34 H34 132.2 . . ?
C30 C35 C34 118.8(4) . . ?
C30 C35 C36 118.4(4) . . ?
C34 C35 C36 122.8(4) . . ?
C30 C35 Ru2 70.7(2) . . ?
C34 C35 Ru2 72.0(2) . . ?
C36 C35 Ru2 129.0(3) . . ?
C35 C36 C38 110.4(4) . . ?
C35 C36 C37 113.1(4) . . ?
C38 C36 C37 109.8(4) . . ?
C35 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C36 C37 H37 109.5 . . ?
C36 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C38 H38 109.5 . . ?
C36 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C39 H39 109.5 . . ?
C32 C39 H39A 109.5 . . ?
H39 C39 H39A 109.5 . . ?
C32 C39 H39B 109.5 . . ?
H39 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C41 C40 C45 119.6(4) . . ?
C41 C40 P2 120.8(3) . . ?
C45 C40 P2 119.5(3) . . ?
C40 C41 C42 120.3(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C40 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
P2 C46 H46 109.5 . . ?
P2 C46 H46A 109.5 . . ?
H46 C46 H46A 109.5 . . ?
P2 C46 H46B 109.5 . . ?
H46 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C52 C47 C48 114.9(4) . . ?
C52 C47 P2 123.0(3) . . ?
C48 C47 P2 121.9(3) . . ?
C49 C48 C47 122.5(4) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C50 C49 C48 121.1(4) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C51 C50 C49 117.8(4) . . ?
C51 C50 H50 121.1 . . ?
C49 C50 H50 121.1 . . ?
C50 C51 C52 119.9(4) . . ?
C50 C51 C54 134.7(4) . . ?
C52 C51 C54 105.4(4) . . ?
O2 C52 C47 124.4(4) . . ?
O2 C52 C51 111.9(4) . . ?
C47 C52 C51 123.7(4) . . ?
C54 C53 C58 123.8(5) . . ?
C54 C53 O2 111.9(4) . . ?
C58 C53 O2 124.3(5) . . ?
C53 C54 C55 119.0(5) . . ?
C53 C54 C51 105.6(4) . . ?
C55 C54 C51 135.4(5) . . ?
C56 C55 C54 118.6(5) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
C55 C56 C57 121.4(5) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 120.8(5) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C53 C58 C57 116.5(5) . . ?
C53 C58 H58 121.8 . . ?
C57 C58 H58 121.8 . . ?
Cl6 C1W Cl5 115.8(5) . . ?
Cl6 C1W H1WA 108.3 . . ?
Cl5 C1W H1WA 108.3 . . ?
Cl6 C1W H1WB 108.3 . . ?
Cl5 C1W H1WB 108.3 . . ?
H1WA C1W H1WB 107.4 . . ?

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
C9 C1 C2 C3 1.9(6) . . . . ?
C10 C1 C2 C3 -179.9(4) . . . . ?
Ru1 C1 C2 C3 -54.3(3) . . . . ?
C9 C1 C2 Ru1 56.2(3) . . . . ?
C10 C1 C2 Ru1 -125.6(4) . . . . ?
C1 C2 C3 C4 0.3(6) . . . . ?
Ru1 C2 C3 C4 -54.6(3) . . . . ?
C1 C2 C3 Ru1 54.9(3) . . . . ?
C2 C3 C4 C8 -2.4(6) . . . . ?
Ru1 C3 C4 C8 -56.5(3) . . . . ?
C2 C3 C4 C5 -179.0(4) . . . . ?
Ru1 C3 C4 C5 126.9(4) . . . . ?
C2 C3 C4 Ru1 54.1(3) . . . . ?
C3 C4 C5 C6 -18.8(7) . . . . ?
C8 C4 C5 C6 164.6(5) . . . . ?
Ru1 C4 C5 C6 73.9(6) . . . . ?
C3 C4 C5 C7 104.2(5) . . . . ?
C8 C4 C5 C7 -72.4(6) . . . . ?
Ru1 C4 C5 C7 -163.0(4) . . . . ?
C3 C4 C8 C9 2.3(6) . . . . ?
C5 C4 C8 C9 179.1(4) . . . . ?
Ru1 C4 C8 C9 -53.3(4) . . . . ?
C3 C4 C8 Ru1 55.6(3) . . . . ?
C5 C4 C8 Ru1 -127.6(4) . . . . ?
C4 C8 C9 C1 -0.1(7) . . . . ?
Ru1 C8 C9 C1 -52.4(4) . . . . ?
C4 C8 C9 Ru1 52.3(4) . . . . ?
C2 C1 C9 C8 -2.0(6) . . . . ?
C10 C1 C9 C8 179.8(4) . . . . ?
Ru1 C1 C9 C8 53.1(4) . . . . ?
C2 C1 C9 Ru1 -55.1(3) . . . . ?
C10 C1 C9 Ru1 126.7(4) . . . . ?
C11 P1 C12 C13 -37.4(4) . . . . ?
C18 P1 C12 C13 -144.3(4) . . . . ?
Ru1 P1 C12 C13 89.4(4) . . . . ?
C11 P1 C12 C17 147.2(4) . . . . ?
C18 P1 C12 C17 40.3(4) . . . . ?
Ru1 P1 C12 C17 -86.0(4) . . . . ?
C17 C12 C13 C14 -1.6(7) . . . . ?
P1 C12 C13 C14 -177.1(4) . . . . ?
C12 C13 C14 C15 1.2(9) . . . . ?
C13 C14 C15 C16 -0.1(9) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C16 C17 C12 0.1(8) . . . . ?
C13 C12 C17 C16 0.9(7) . . . . ?
P1 C12 C17 C16 176.5(4) . . . . ?
C12 P1 C18 C23 38.4(5) . . . . ?
C11 P1 C18 C23 -70.2(5) . . . . ?
Ru1 P1 C18 C23 163.0(4) . . . . ?
C12 P1 C18 C19 -145.6(4) . . . . ?
C11 P1 C18 C19 105.8(4) . . . . ?
Ru1 P1 C18 C19 -21.0(4) . . . . ?
C23 C18 C19 C20 -1.1(7) . . . . ?
P1 C18 C19 C20 -177.5(4) . . . . ?
C23 O1 C29 C28 177.1(10) . . . . ?
C23 O1 C29 C24 -0.6(10) . . . . ?
C18 C19 C20 C21 0.9(7) . . . . ?
C29 O1 C23 C18 -177.9(7) . . . . ?
C29 O1 C23 C22 1.8(7) . . . . ?
C19 C18 C23 O1 -179.2(5) . . . . ?
P1 C18 C23 O1 -3.0(8) . . . . ?
C19 C18 C23 C22 1.2(7) . . . . ?
P1 C18 C23 C22 177.3(4) . . . . ?
C19 C20 C21 C22 -0.6(7) . . . . ?
O1 C29 C24 C25 -176.9(9) . . . . ?
C28 C29 C24 C25 5.4(17) . . . . ?
O1 C29 C24 C22 -0.8(12) . . . . ?
C28 C29 C24 C22 -178.5(10) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C20 C21 C22 C24 -177.2(8) . . . . ?
O1 C23 C22 C21 179.3(5) . . . . ?
C18 C23 C22 C21 -1.0(8) . . . . ?
O1 C23 C22 C24 -2.2(7) . . . . ?
C18 C23 C22 C24 177.5(6) . . . . ?
C25 C24 C22 C21 -4.8(18) . . . . ?
C29 C24 C22 C21 179.8(7) . . . . ?
C25 C24 C22 C23 177.1(12) . . . . ?
C29 C24 C22 C23 1.8(9) . . . . ?
O1 C29 C28 C27 179.0(9) . . . . ?
C24 C29 C28 C27 -3.6(17) . . . . ?
C29 C24 C25 C26 -3.2(17) . . . . ?
C22 C24 C25 C26 -178.0(10) . . . . ?
C27 C26 C25 C24 -0.4(17) . . . . ?
C29 C28 C27 C26 -0.1(16) . . . . ?
C25 C26 C27 C28 2.1(17) . . . . ?
C35 C30 C31 C32 -0.6(7) . . . . ?
Ru2 C30 C31 C32 -54.2(4) . . . . ?
C35 C30 C31 Ru2 53.6(4) . . . . ?
C30 C31 C32 C33 -1.1(7) . . . . ?
Ru2 C31 C32 C33 -55.7(4) . . . . ?
C30 C31 C32 C39 178.4(5) . . . . ?
Ru2 C31 C32 C39 123.9(5) . . . . ?
C30 C31 C32 Ru2 54.6(4) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
C39 C32 C33 C34 -178.9(5) . . . . ?
Ru2 C32 C33 C34 -54.6(4) . . . . ?
C31 C32 C33 Ru2 55.2(4) . . . . ?
C39 C32 C33 Ru2 -124.3(5) . . . . ?
C32 C33 C34 C35 1.6(7) . . . . ?
Ru2 C33 C34 C35 -52.0(4) . . . . ?
C32 C33 C34 Ru2 53.6(4) . . . . ?
C31 C30 C35 C34 2.8(6) . . . . ?
Ru2 C30 C35 C34 55.6(4) . . . . ?
C31 C30 C35 C36 -177.5(4) . . . . ?
Ru2 C30 C35 C36 -124.7(4) . . . . ?
C31 C30 C35 Ru2 -52.8(4) . . . . ?
C33 C34 C35 C30 -3.3(6) . . . . ?
Ru2 C34 C35 C30 -55.0(3) . . . . ?
C33 C34 C35 C36 177.0(4) . . . . ?
Ru2 C34 C35 C36 125.4(4) . . . . ?
C33 C34 C35 Ru2 51.7(4) . . . . ?
C30 C35 C36 C38 -61.4(6) . . . . ?
C34 C35 C36 C38 118.3(5) . . . . ?
Ru2 C35 C36 C38 -148.8(4) . . . . ?
C30 C35 C36 C37 175.2(4) . . . . ?
C34 C35 C36 C37 -5.1(6) . . . . ?
Ru2 C35 C36 C37 87.8(5) . . . . ?
C47 P2 C40 C41 33.8(4) . . . . ?
C46 P2 C40 C41 139.9(4) . . . . ?
Ru2 P2 C40 C41 -94.2(4) . . . . ?
C47 P2 C40 C45 -149.7(4) . . . . ?
C46 P2 C40 C45 -43.6(4) . . . . ?
Ru2 P2 C40 C45 82.2(4) . . . . ?
C45 C40 C41 C42 -0.4(7) . . . . ?
P2 C40 C41 C42 176.0(4) . . . . ?
C40 C41 C42 C43 -0.3(8) . . . . ?
C41 C42 C43 C44 0.2(8) . . . . ?
C42 C43 C44 C45 0.7(8) . . . . ?
C43 C44 C45 C40 -1.5(7) . . . . ?
C41 C40 C45 C44 1.3(7) . . . . ?
P2 C40 C45 C44 -175.2(4) . . . . ?
C46 P2 C47 C52 -61.8(4) . . . . ?
C40 P2 C47 C52 46.8(4) . . . . ?
Ru2 P2 C47 C52 171.2(3) . . . . ?
C46 P2 C47 C48 112.1(4) . . . . ?
C40 P2 C47 C48 -139.3(4) . . . . ?
Ru2 P2 C47 C48 -14.9(4) . . . . ?
C52 C47 C48 C49 -1.9(7) . . . . ?
P2 C47 C48 C49 -176.3(4) . . . . ?
C47 C48 C49 C50 2.5(8) . . . . ?
C48 C49 C50 C51 -1.9(8) . . . . ?
C49 C50 C51 C52 0.9(7) . . . . ?
C49 C50 C51 C54 -179.2(5) . . . . ?
C53 O2 C52 C47 -179.3(4) . . . . ?
C53 O2 C52 C51 0.3(5) . . . . ?
C48 C47 C52 O2 -179.5(4) . . . . ?
P2 C47 C52 O2 -5.2(6) . . . . ?
C48 C47 C52 C51 0.9(6) . . . . ?
P2 C47 C52 C51 175.2(4) . . . . ?
C50 C51 C52 O2 179.9(4) . . . . ?
C54 C51 C52 O2 0.0(5) . . . . ?
C50 C51 C52 C47 -0.4(7) . . . . ?
C54 C51 C52 C47 179.6(4) . . . . ?
C52 O2 C53 C54 -0.5(5) . . . . ?
C52 O2 C53 C58 179.0(5) . . . . ?
C58 C53 C54 C55 0.2(8) . . . . ?
O2 C53 C54 C55 179.6(4) . . . . ?
C58 C53 C54 C51 -179.0(5) . . . . ?
O2 C53 C54 C51 0.5(6) . . . . ?
C50 C51 C54 C53 179.8(6) . . . . ?
C52 C51 C54 C53 -0.3(5) . . . . ?
C50 C51 C54 C55 0.8(10) . . . . ?
C52 C51 C54 C55 -179.2(6) . . . . ?
C53 C54 C55 C56 0.6(8) . . . . ?
C51 C54 C55 C56 179.4(5) . . . . ?
C54 C55 C56 C57 -0.8(8) . . . . ?
C55 C56 C57 C58 0.3(9) . . . . ?
C54 C53 C58 C57 -0.7(9) . . . . ?
O2 C53 C58 C57 179.9(5) . . . . ?
C56 C57 C58 C53 0.5(9) . . . . ?

_refine_diff_density_max         2.537
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_Ru6
_database_code_depnum_ccdc_archive 'CCDC 1451385'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 Cl2 O P Ru, C H2 Cl2'
_chemical_formula_sum            'C32 H35 Cl4 O P Ru'
_chemical_formula_weight         709.44

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.1253(6)
_cell_length_b                   11.4269(7)
_cell_length_c                   24.3531(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3096.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.02

_exptl_crystal_description       prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5661
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16385
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5476
_reflns_number_gt                4499
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(4)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5476
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.19837(3) 0.63653(3) 0.084812(16) 0.01746(10) Uani 1 1 d . . .
Cl1 Cl 0.40249(10) 0.62702(13) 0.05241(5) 0.0248(3) Uani 1 1 d . . .
Cl2 Cl 0.25572(12) 0.50315(12) 0.15668(5) 0.0224(3) Uani 1 1 d . . .
P1 P 0.24864(12) 0.78856(11) 0.14713(5) 0.0167(3) Uani 1 1 d . . .
O1 O 0.0079(3) 0.9426(3) 0.13517(13) 0.0177(8) Uani 1 1 d . . .
C1 C 0.1389(5) 0.6938(5) 0.0027(2) 0.0254(13) Uani 1 1 d . . .
C2 C 0.0660(4) 0.7466(5) 0.0435(2) 0.0195(12) Uani 1 1 d . . .
H2 H 0.0577 0.8293 0.0442 0.023 Uiso 1 1 calc R . .
C3 C 0.0056(4) 0.6782(4) 0.0830(2) 0.0207(11) Uani 1 1 d . . .
H3 H -0.0429 0.7159 0.1097 0.025 Uiso 1 1 calc R . .
C4 C 0.0154(4) 0.5564(4) 0.0837(2) 0.0194(10) Uani 1 1 d . . .
C5 C -0.0471(5) 0.4798(5) 0.1252(2) 0.0259(13) Uani 1 1 d . . .
H5 H 0.0100 0.4160 0.1358 0.031 Uiso 1 1 calc R . .
C6 C -0.1568(5) 0.4222(5) 0.0979(2) 0.0448(17) Uani 1 1 d . . .
H6 H -0.1925 0.3652 0.1232 0.067 Uiso 1 1 calc R . .
H6A H -0.1315 0.3822 0.0642 0.067 Uiso 1 1 calc R . .
H6B H -0.2164 0.4823 0.0889 0.067 Uiso 1 1 calc R . .
C7 C -0.0851(5) 0.5417(5) 0.1772(2) 0.0360(15) Uani 1 1 d . . .
H7 H -0.0153 0.5803 0.1938 0.054 Uiso 1 1 calc R . .
H7A H -0.1182 0.4845 0.2031 0.054 Uiso 1 1 calc R . .
H7B H -0.1465 0.6003 0.1685 0.054 Uiso 1 1 calc R . .
C8 C 0.0870(4) 0.5013(5) 0.0424(2) 0.0223(12) Uani 1 1 d . . .
H8 H 0.0939 0.4185 0.0415 0.027 Uiso 1 1 calc R . .
C9 C 0.1467(5) 0.5694(5) 0.0033(2) 0.0282(14) Uani 1 1 d . . .
H9 H 0.1942 0.5314 -0.0238 0.034 Uiso 1 1 calc R . .
C10 C 0.2034(5) 0.7646(5) -0.0393(2) 0.0385(14) Uani 1 1 d . . .
H10 H 0.1581 0.7634 -0.0738 0.058 Uiso 1 1 calc R . .
H10A H 0.2836 0.7315 -0.0454 0.058 Uiso 1 1 calc R . .
H10B H 0.2111 0.8454 -0.0263 0.058 Uiso 1 1 calc R . .
C11 C 0.2746(4) 0.9339(4) 0.11441(19) 0.0211(12) Uani 1 1 d . . .
H11 H 0.2069 0.9472 0.0881 0.025 Uiso 1 1 calc R . .
C12 C 0.2760(5) 1.0367(4) 0.1535(2) 0.0256(13) Uani 1 1 d . . .
H12 H 0.3464 1.0311 0.1775 0.038 Uiso 1 1 calc R . .
H12A H 0.2027 1.0358 0.1758 0.038 Uiso 1 1 calc R . .
H12B H 0.2798 1.1097 0.1324 0.038 Uiso 1 1 calc R . .
C13 C 0.3905(4) 0.9288(5) 0.0803(2) 0.0289(12) Uani 1 1 d . . .
H13 H 0.3997 1.0018 0.0596 0.043 Uiso 1 1 calc R . .
H13A H 0.3862 0.8628 0.0547 0.043 Uiso 1 1 calc R . .
H13B H 0.4595 0.9184 0.1048 0.043 Uiso 1 1 calc R . .
C14 C 0.3742(4) 0.7771(4) 0.1955(2) 0.0203(12) Uani 1 1 d . . .
C15 C 0.4703(4) 0.7002(4) 0.1862(2) 0.0226(12) Uani 1 1 d . . .
H15 H 0.4699 0.6499 0.1552 0.027 Uiso 1 1 calc R . .
C16 C 0.5650(5) 0.6980(5) 0.2224(2) 0.0264(13) Uani 1 1 d . . .
H16 H 0.6300 0.6460 0.2160 0.032 Uiso 1 1 calc R . .
C17 C 0.5676(5) 0.7689(5) 0.2673(2) 0.0287(14) Uani 1 1 d . . .
H17 H 0.6342 0.7661 0.2917 0.034 Uiso 1 1 calc R . .
C18 C 0.4744(4) 0.8446(5) 0.2774(2) 0.0256(13) Uani 1 1 d . . .
H18 H 0.4762 0.8944 0.3086 0.031 Uiso 1 1 calc R . .
C19 C 0.3783(4) 0.8475(5) 0.24178(19) 0.0236(12) Uani 1 1 d . . .
H19 H 0.3133 0.8990 0.2491 0.028 Uiso 1 1 calc R . .
C20 C 0.1218(4) 0.8088(4) 0.19367(19) 0.0168(11) Uani 1 1 d . . .
C21 C 0.0207(4) 0.8740(4) 0.18154(17) 0.0165(10) Uani 1 1 d . . .
C22 C -0.1064(4) 0.9921(4) 0.13888(19) 0.0179(11) Uani 1 1 d . . .
C23 C -0.1514(5) 1.0693(4) 0.1011(2) 0.0216(12) Uani 1 1 d . . .
H23 H -0.1072 1.0927 0.0696 0.026 Uiso 1 1 calc R . .
C24 C -0.2668(5) 1.1113(4) 0.1121(2) 0.0238(13) Uani 1 1 d . . .
H24 H -0.3035 1.1643 0.0872 0.029 Uiso 1 1 calc R . .
C25 C -0.3286(4) 1.0773(4) 0.1587(2) 0.0234(13) Uani 1 1 d . . .
H25 H -0.4063 1.1089 0.1653 0.028 Uiso 1 1 calc R . .
C26 C -0.2811(4) 0.9990(4) 0.19613(19) 0.0194(11) Uani 1 1 d . . .
H26 H -0.3253 0.9750 0.2276 0.023 Uiso 1 1 calc R . .
C27 C -0.1655(4) 0.9562(4) 0.18586(19) 0.0174(12) Uani 1 1 d . . .
C28 C -0.0829(4) 0.8792(4) 0.21469(18) 0.0175(11) Uani 1 1 d . . .
C29 C -0.0860(5) 0.8130(4) 0.2624(2) 0.0211(12) Uani 1 1 d . . .
H29 H -0.1554 0.8126 0.2851 0.025 Uiso 1 1 calc R . .
C30 C 0.0141(5) 0.7474(5) 0.2762(2) 0.0226(12) Uani 1 1 d . . .
H30 H 0.0140 0.7036 0.3094 0.027 Uiso 1 1 calc R . .
C31 C 0.1156(4) 0.7443(4) 0.24224(19) 0.0191(11) Uani 1 1 d . . .
H31 H 0.1822 0.6971 0.2526 0.023 Uiso 1 1 calc R . .
Cl3 Cl 0.31566(14) 0.26716(12) 0.03442(6) 0.0391(4) Uani 1 1 d . . .
Cl4 Cl 0.56363(13) 0.34205(15) 0.02167(6) 0.0472(4) Uani 1 1 d . . .
C32 C 0.4404(5) 0.3287(5) 0.0676(2) 0.0390(16) Uani 1 1 d . . .
H32A H 0.4638 0.2787 0.0990 0.047 Uiso 1 1 calc R . .
H32B H 0.4188 0.4069 0.0820 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C2 2.183(5) . ?
Ru1 C3 2.197(5) . ?
Ru1 C9 2.205(5) . ?
Ru1 C1 2.207(5) . ?
Ru1 C4 2.232(5) . ?
Ru1 C8 2.234(5) . ?
Ru1 P1 2.3737(13) . ?
Ru1 Cl1 2.4065(12) . ?
Ru1 Cl2 2.4069(13) . ?
P1 C20 1.825(5) . ?
P1 C14 1.833(5) . ?
P1 C11 1.865(5) . ?
O1 C21 1.382(5) . ?
O1 C22 1.395(5) . ?
C1 C2 1.417(7) . ?
C1 C9 1.425(7) . ?
C1 C10 1.488(7) . ?
C2 C3 1.410(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(7) . ?
C3 H3 0.9500 . ?
C4 C8 1.429(7) . ?
C4 C5 1.508(7) . ?
C5 C7 1.510(7) . ?
C5 C6 1.539(7) . ?
C5 H5 1.0000 . ?
C6 H6 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.398(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 H10 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C12 1.511(7) . ?
C11 C13 1.535(7) . ?
C11 H11 1.0000 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 H13 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 C19 1.385(7) . ?
C14 C15 1.402(7) . ?
C15 C16 1.374(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.381(6) . ?
C20 C31 1.395(7) . ?
C21 C28 1.408(6) . ?
C22 C23 1.369(7) . ?
C22 C27 1.382(7) . ?
C23 C24 1.397(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.454(6) . ?
C28 C29 1.387(6) . ?
C29 C30 1.384(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.401(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Cl3 C32 1.753(6) . ?
Cl4 C32 1.776(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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 C3 37.56(19) . . ?
C2 Ru1 C9 67.0(2) . . ?
C3 Ru1 C9 78.6(2) . . ?
C2 Ru1 C1 37.67(19) . . ?
C3 Ru1 C1 67.9(2) . . ?
C9 Ru1 C1 37.68(19) . . ?
C2 Ru1 C4 67.39(18) . . ?
C3 Ru1 C4 36.74(17) . . ?
C9 Ru1 C4 66.9(2) . . ?
C1 Ru1 C4 80.6(2) . . ?
C2 Ru1 C8 79.11(19) . . ?
C3 Ru1 C8 66.36(18) . . ?
C9 Ru1 C8 36.7(2) . . ?
C1 Ru1 C8 67.6(2) . . ?
C4 Ru1 C8 37.32(18) . . ?
C2 Ru1 P1 91.84(14) . . ?
C3 Ru1 P1 94.84(14) . . ?
C9 Ru1 P1 153.11(16) . . ?
C1 Ru1 P1 115.67(15) . . ?
C4 Ru1 P1 121.54(14) . . ?
C8 Ru1 P1 158.85(13) . . ?
C2 Ru1 Cl1 120.75(14) . . ?
C3 Ru1 Cl1 157.53(15) . . ?
C9 Ru1 Cl1 86.27(14) . . ?
C1 Ru1 Cl1 89.95(14) . . ?
C4 Ru1 Cl1 146.92(13) . . ?
C8 Ru1 Cl1 109.91(14) . . ?
P1 Ru1 Cl1 91.17(5) . . ?
C2 Ru1 Cl2 151.55(13) . . ?
C3 Ru1 Cl2 114.26(14) . . ?
C9 Ru1 Cl2 120.24(16) . . ?
C1 Ru1 Cl2 157.92(15) . . ?
C4 Ru1 Cl2 89.49(14) . . ?
C8 Ru1 Cl2 92.61(14) . . ?
P1 Ru1 Cl2 86.33(5) . . ?
Cl1 Ru1 Cl2 87.69(5) . . ?
C20 P1 C14 101.5(2) . . ?
C20 P1 C11 105.8(2) . . ?
C14 P1 C11 102.7(2) . . ?
C20 P1 Ru1 107.90(15) . . ?
C14 P1 Ru1 122.58(17) . . ?
C11 P1 Ru1 114.53(15) . . ?
C21 O1 C22 105.7(3) . . ?
C2 C1 C9 116.9(5) . . ?
C2 C1 C10 121.7(5) . . ?
C9 C1 C10 121.3(5) . . ?
C2 C1 Ru1 70.3(3) . . ?
C9 C1 Ru1 71.1(3) . . ?
C10 C1 Ru1 129.7(4) . . ?
C3 C2 C1 121.0(5) . . ?
C3 C2 Ru1 71.8(3) . . ?
C1 C2 Ru1 72.1(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
Ru1 C2 H2 129.1 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 Ru1 73.0(3) . . ?
C2 C3 Ru1 70.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
Ru1 C3 H3 129.7 . . ?
C3 C4 C8 118.3(5) . . ?
C3 C4 C5 123.4(5) . . ?
C8 C4 C5 118.3(4) . . ?
C3 C4 Ru1 70.3(3) . . ?
C8 C4 Ru1 71.4(3) . . ?
C5 C4 Ru1 130.6(4) . . ?
C4 C5 C7 114.8(4) . . ?
C4 C5 C6 108.9(4) . . ?
C7 C5 C6 109.9(5) . . ?
C4 C5 H5 107.6 . . ?
C7 C5 H5 107.6 . . ?
C6 C5 H5 107.6 . . ?
C5 C6 H6 109.5 . . ?
C5 C6 H6A 109.5 . . ?
H6 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C7 H7 109.5 . . ?
C5 C7 H7A 109.5 . . ?
H7 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 C4 119.9(5) . . ?
C9 C8 Ru1 70.5(3) . . ?
C4 C8 Ru1 71.2(3) . . ?
C9 C8 H8 120.0 . . ?
C4 C8 H8 120.0 . . ?
Ru1 C8 H8 130.9 . . ?
C8 C9 C1 122.2(5) . . ?
C8 C9 Ru1 72.8(3) . . ?
C1 C9 Ru1 71.2(3) . . ?
C8 C9 H9 118.9 . . ?
C1 C9 H9 118.9 . . ?
Ru1 C9 H9 129.8 . . ?
C1 C10 H10 109.5 . . ?
C1 C10 H10A 109.5 . . ?
H10 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C12 C11 C13 111.2(4) . . ?
C12 C11 P1 115.1(3) . . ?
C13 C11 P1 109.1(3) . . ?
C12 C11 H11 107.0 . . ?
C13 C11 H11 107.0 . . ?
P1 C11 H11 107.0 . . ?
C11 C12 H12 109.5 . . ?
C11 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C13 H13 109.5 . . ?
C11 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C19 C14 C15 118.1(5) . . ?
C19 C14 P1 120.4(4) . . ?
C15 C14 P1 121.5(4) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.4(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.3(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 121.6(5) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C21 C20 C31 115.2(4) . . ?
C21 C20 P1 124.4(4) . . ?
C31 C20 P1 119.9(4) . . ?
C20 C21 O1 124.4(4) . . ?
C20 C21 C28 124.5(4) . . ?
O1 C21 C28 111.1(4) . . ?
C23 C22 C27 125.0(5) . . ?
C23 C22 O1 123.4(4) . . ?
C27 C22 O1 111.6(4) . . ?
C22 C23 C24 115.3(5) . . ?
C22 C23 H23 122.3 . . ?
C24 C23 H23 122.3 . . ?
C25 C24 C23 121.2(5) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 122.2(5) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 117.4(5) . . ?
C25 C26 H26 121.3 . . ?
C27 C26 H26 121.3 . . ?
C22 C27 C26 118.8(4) . . ?
C22 C27 C28 106.2(4) . . ?
C26 C27 C28 135.0(4) . . ?
C29 C28 C21 118.5(4) . . ?
C29 C28 C27 136.0(5) . . ?
C21 C28 C27 105.5(4) . . ?
C30 C29 C28 118.7(5) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C20 C31 C30 121.8(4) . . ?
C20 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
Cl3 C32 Cl4 110.8(3) . . ?
Cl3 C32 H32A 109.5 . . ?
Cl4 C32 H32A 109.5 . . ?
Cl3 C32 H32B 109.5 . . ?
Cl4 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?

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
C2 Ru1 P1 C20 70.5(2) . . . . ?
C3 Ru1 P1 C20 33.0(2) . . . . ?
C9 Ru1 P1 C20 107.2(4) . . . . ?
C1 Ru1 P1 C20 100.8(2) . . . . ?
C4 Ru1 P1 C20 6.0(2) . . . . ?
C8 Ru1 P1 C20 6.6(4) . . . . ?
Cl1 Ru1 P1 C20 -168.72(17) . . . . ?
Cl2 Ru1 P1 C20 -81.11(17) . . . . ?
C2 Ru1 P1 C14 -172.5(2) . . . . ?
C3 Ru1 P1 C14 150.0(2) . . . . ?
C9 Ru1 P1 C14 -135.7(4) . . . . ?
C1 Ru1 P1 C14 -142.2(2) . . . . ?
C4 Ru1 P1 C14 123.1(2) . . . . ?
C8 Ru1 P1 C14 123.7(4) . . . . ?
Cl1 Ru1 P1 C14 -51.65(19) . . . . ?
Cl2 Ru1 P1 C14 35.96(19) . . . . ?
C2 Ru1 P1 C11 -47.1(2) . . . . ?
C3 Ru1 P1 C11 -84.6(2) . . . . ?
C9 Ru1 P1 C11 -10.3(4) . . . . ?
C1 Ru1 P1 C11 -16.8(2) . . . . ?
C4 Ru1 P1 C11 -111.5(2) . . . . ?
C8 Ru1 P1 C11 -110.9(4) . . . . ?
Cl1 Ru1 P1 C11 73.74(18) . . . . ?
Cl2 Ru1 P1 C11 161.34(18) . . . . ?
C3 Ru1 C1 C2 29.0(3) . . . . ?
C9 Ru1 C1 C2 129.1(5) . . . . ?
C4 Ru1 C1 C2 64.9(3) . . . . ?
C8 Ru1 C1 C2 101.5(3) . . . . ?
P1 Ru1 C1 C2 -55.6(3) . . . . ?
Cl1 Ru1 C1 C2 -146.9(3) . . . . ?
Cl2 Ru1 C1 C2 129.4(4) . . . . ?
C2 Ru1 C1 C9 -129.1(5) . . . . ?
C3 Ru1 C1 C9 -100.2(3) . . . . ?
C4 Ru1 C1 C9 -64.2(3) . . . . ?
C8 Ru1 C1 C9 -27.7(3) . . . . ?
P1 Ru1 C1 C9 175.2(3) . . . . ?
Cl1 Ru1 C1 C9 83.9(3) . . . . ?
Cl2 Ru1 C1 C9 0.2(6) . . . . ?
C2 Ru1 C1 C10 115.4(7) . . . . ?
C3 Ru1 C1 C10 144.4(6) . . . . ?
C9 Ru1 C1 C10 -115.5(7) . . . . ?
C4 Ru1 C1 C10 -179.7(5) . . . . ?
C8 Ru1 C1 C10 -143.2(6) . . . . ?
P1 Ru1 C1 C10 59.7(5) . . . . ?
Cl1 Ru1 C1 C10 -31.5(5) . . . . ?
Cl2 Ru1 C1 C10 -115.3(5) . . . . ?
C9 C1 C2 C3 0.7(8) . . . . ?
C10 C1 C2 C3 -179.9(5) . . . . ?
Ru1 C1 C2 C3 -54.7(4) . . . . ?
C9 C1 C2 Ru1 55.4(4) . . . . ?
C10 C1 C2 Ru1 -125.2(5) . . . . ?
C9 Ru1 C2 C3 101.6(3) . . . . ?
C1 Ru1 C2 C3 132.6(5) . . . . ?
C4 Ru1 C2 C3 28.1(3) . . . . ?
C8 Ru1 C2 C3 65.2(3) . . . . ?
P1 Ru1 C2 C3 -95.6(3) . . . . ?
Cl1 Ru1 C2 C3 172.0(3) . . . . ?
Cl2 Ru1 C2 C3 -9.9(5) . . . . ?
C3 Ru1 C2 C1 -132.6(5) . . . . ?
C9 Ru1 C2 C1 -31.0(3) . . . . ?
C4 Ru1 C2 C1 -104.5(3) . . . . ?
C8 Ru1 C2 C1 -67.4(3) . . . . ?
P1 Ru1 C2 C1 131.9(3) . . . . ?
Cl1 Ru1 C2 C1 39.4(3) . . . . ?
Cl2 Ru1 C2 C1 -142.4(3) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
Ru1 C2 C3 C4 -54.6(5) . . . . ?
C1 C2 C3 Ru1 54.8(4) . . . . ?
C2 Ru1 C3 C4 133.5(5) . . . . ?
C9 Ru1 C3 C4 66.5(4) . . . . ?
C1 Ru1 C3 C4 104.4(4) . . . . ?
C8 Ru1 C3 C4 30.1(3) . . . . ?
P1 Ru1 C3 C4 -139.8(3) . . . . ?
Cl1 Ru1 C3 C4 115.2(4) . . . . ?
Cl2 Ru1 C3 C4 -51.7(4) . . . . ?
C9 Ru1 C3 C2 -66.9(3) . . . . ?
C1 Ru1 C3 C2 -29.1(3) . . . . ?
C4 Ru1 C3 C2 -133.5(5) . . . . ?
C8 Ru1 C3 C2 -103.3(3) . . . . ?
P1 Ru1 C3 C2 86.7(3) . . . . ?
Cl1 Ru1 C3 C2 -18.3(5) . . . . ?
Cl2 Ru1 C3 C2 174.9(3) . . . . ?
C2 C3 C4 C8 -1.2(8) . . . . ?
Ru1 C3 C4 C8 -54.7(4) . . . . ?
C2 C3 C4 C5 179.8(4) . . . . ?
Ru1 C3 C4 C5 126.2(5) . . . . ?
C2 C3 C4 Ru1 53.5(4) . . . . ?
C2 Ru1 C4 C3 -28.6(4) . . . . ?
C9 Ru1 C4 C3 -102.2(4) . . . . ?
C1 Ru1 C4 C3 -65.5(4) . . . . ?
C8 Ru1 C4 C3 -130.7(5) . . . . ?
P1 Ru1 C4 C3 49.0(4) . . . . ?
Cl1 Ru1 C4 C3 -140.7(3) . . . . ?
Cl2 Ru1 C4 C3 134.3(3) . . . . ?
C2 Ru1 C4 C8 102.0(3) . . . . ?
C3 Ru1 C4 C8 130.7(5) . . . . ?
C9 Ru1 C4 C8 28.5(3) . . . . ?
C1 Ru1 C4 C8 65.2(3) . . . . ?
P1 Ru1 C4 C8 179.6(3) . . . . ?
Cl1 Ru1 C4 C8 -10.0(5) . . . . ?
Cl2 Ru1 C4 C8 -95.0(3) . . . . ?
C2 Ru1 C4 C5 -146.2(5) . . . . ?
C3 Ru1 C4 C5 -117.6(6) . . . . ?
C9 Ru1 C4 C5 140.2(5) . . . . ?
C1 Ru1 C4 C5 176.9(5) . . . . ?
C8 Ru1 C4 C5 111.7(5) . . . . ?
P1 Ru1 C4 C5 -68.7(5) . . . . ?
Cl1 Ru1 C4 C5 101.7(5) . . . . ?
Cl2 Ru1 C4 C5 16.7(4) . . . . ?
C3 C4 C5 C7 -20.5(7) . . . . ?
C8 C4 C5 C7 160.5(5) . . . . ?
Ru1 C4 C5 C7 71.4(6) . . . . ?
C3 C4 C5 C6 103.2(6) . . . . ?
C8 C4 C5 C6 -75.8(6) . . . . ?
Ru1 C4 C5 C6 -164.9(4) . . . . ?
C3 C4 C8 C9 1.2(7) . . . . ?
C5 C4 C8 C9 -179.7(4) . . . . ?
Ru1 C4 C8 C9 -53.0(4) . . . . ?
C3 C4 C8 Ru1 54.2(4) . . . . ?
C5 C4 C8 Ru1 -126.7(4) . . . . ?
C2 Ru1 C8 C9 65.9(3) . . . . ?
C3 Ru1 C8 C9 103.1(4) . . . . ?
C1 Ru1 C8 C9 28.4(3) . . . . ?
C4 Ru1 C8 C9 132.8(5) . . . . ?
P1 Ru1 C8 C9 131.9(4) . . . . ?
Cl1 Ru1 C8 C9 -53.0(3) . . . . ?
Cl2 Ru1 C8 C9 -141.5(3) . . . . ?
C2 Ru1 C8 C4 -66.8(3) . . . . ?
C3 Ru1 C8 C4 -29.7(3) . . . . ?
C9 Ru1 C8 C4 -132.8(5) . . . . ?
C1 Ru1 C8 C4 -104.4(3) . . . . ?
P1 Ru1 C8 C4 -0.8(6) . . . . ?
Cl1 Ru1 C8 C4 174.2(3) . . . . ?
Cl2 Ru1 C8 C4 85.7(3) . . . . ?
C4 C8 C9 C1 -0.2(8) . . . . ?
Ru1 C8 C9 C1 -53.6(5) . . . . ?
C4 C8 C9 Ru1 53.3(4) . . . . ?
C2 C1 C9 C8 -0.7(8) . . . . ?
C10 C1 C9 C8 179.9(5) . . . . ?
Ru1 C1 C9 C8 54.3(5) . . . . ?
C2 C1 C9 Ru1 -55.0(4) . . . . ?
C10 C1 C9 Ru1 125.6(5) . . . . ?
C2 Ru1 C9 C8 -103.1(3) . . . . ?
C3 Ru1 C9 C8 -65.5(3) . . . . ?
C1 Ru1 C9 C8 -134.0(5) . . . . ?
C4 Ru1 C9 C8 -28.9(3) . . . . ?
P1 Ru1 C9 C8 -143.6(3) . . . . ?
Cl1 Ru1 C9 C8 131.2(3) . . . . ?
Cl2 Ru1 C9 C8 46.1(3) . . . . ?
C2 Ru1 C9 C1 31.0(3) . . . . ?
C3 Ru1 C9 C1 68.5(3) . . . . ?
C4 Ru1 C9 C1 105.1(3) . . . . ?
C8 Ru1 C9 C1 134.0(5) . . . . ?
P1 Ru1 C9 C1 -9.6(5) . . . . ?
Cl1 Ru1 C9 C1 -94.8(3) . . . . ?
Cl2 Ru1 C9 C1 -179.9(3) . . . . ?
C20 P1 C11 C12 46.7(4) . . . . ?
C14 P1 C11 C12 -59.3(4) . . . . ?
Ru1 P1 C11 C12 165.4(3) . . . . ?
C20 P1 C11 C13 172.6(3) . . . . ?
C14 P1 C11 C13 66.5(4) . . . . ?
Ru1 P1 C11 C13 -68.7(4) . . . . ?
C20 P1 C14 C19 -39.3(5) . . . . ?
C11 P1 C14 C19 70.1(4) . . . . ?
Ru1 P1 C14 C19 -159.4(3) . . . . ?
C20 P1 C14 C15 142.7(4) . . . . ?
C11 P1 C14 C15 -107.9(4) . . . . ?
Ru1 P1 C14 C15 22.6(5) . . . . ?
C19 C14 C15 C16 -0.8(7) . . . . ?
P1 C14 C15 C16 177.2(4) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C17 C18 C19 C14 -1.0(8) . . . . ?
C15 C14 C19 C18 1.2(7) . . . . ?
P1 C14 C19 C18 -176.8(4) . . . . ?
C14 P1 C20 C21 147.8(4) . . . . ?
C11 P1 C20 C21 40.9(5) . . . . ?
Ru1 P1 C20 C21 -82.2(4) . . . . ?
C14 P1 C20 C31 -40.6(4) . . . . ?
C11 P1 C20 C31 -147.6(4) . . . . ?
Ru1 P1 C20 C31 89.4(4) . . . . ?
C31 C20 C21 O1 -179.2(4) . . . . ?
P1 C20 C21 O1 -7.3(7) . . . . ?
C31 C20 C21 C28 0.7(7) . . . . ?
P1 C20 C21 C28 172.6(4) . . . . ?
C22 O1 C21 C20 179.7(5) . . . . ?
C22 O1 C21 C28 -0.2(5) . . . . ?
C21 O1 C22 C23 177.8(5) . . . . ?
C21 O1 C22 C27 -0.3(5) . . . . ?
C27 C22 C23 C24 -1.0(7) . . . . ?
O1 C22 C23 C24 -178.9(4) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
C24 C25 C26 C27 1.4(7) . . . . ?
C23 C22 C27 C26 1.3(7) . . . . ?
O1 C22 C27 C26 179.3(4) . . . . ?
C23 C22 C27 C28 -177.4(5) . . . . ?
O1 C22 C27 C28 0.6(5) . . . . ?
C25 C26 C27 C22 -1.4(6) . . . . ?
C25 C26 C27 C28 176.9(5) . . . . ?
C20 C21 C28 C29 -1.4(7) . . . . ?
O1 C21 C28 C29 178.5(4) . . . . ?
C20 C21 C28 C27 -179.3(4) . . . . ?
O1 C21 C28 C27 0.6(5) . . . . ?
C22 C27 C28 C29 -178.1(6) . . . . ?
C26 C27 C28 C29 3.5(10) . . . . ?
C22 C27 C28 C21 -0.7(5) . . . . ?
C26 C27 C28 C21 -179.1(5) . . . . ?
C21 C28 C29 C30 2.0(7) . . . . ?
C27 C28 C29 C30 179.1(5) . . . . ?
C28 C29 C30 C31 -2.0(8) . . . . ?
C21 C20 C31 C30 -0.6(7) . . . . ?
P1 C20 C31 C30 -172.9(4) . . . . ?
C29 C30 C31 C20 1.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.088
####################################################################### 
# 
# 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_Ru10
_database_code_depnum_ccdc_archive 'CCDC 1451386'
_audit_update_record             
;
2016-02-02 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H29 Cl2 P Ru S'
_chemical_formula_sum            'C29 H29 Cl2 P Ru S'
_chemical_formula_weight         612.52

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'
S S 0.1246 0.1234 '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      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                   7.2995(7)
_cell_length_b                   17.5838(17)
_cell_length_c                   10.6219(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.738(4)
_cell_angle_gamma                90
_cell_volume                     1339.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      32.79

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.939
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean photon
_diffrn_reflns_number            24325
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5479
_reflns_number_gt                4903
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0289P)²+0.0025P] 
 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_abs_structure_details 
; 
 Flack x determined using 2166 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.030(13)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5479
_refine_ls_number_parameters     311
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0583
_refine_ls_wR_factor_gt          0.0540
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.053
_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 0.52990(4) 0.74955(2) 0.30517(3) 0.03851(10) Uani 1 1 d . U . . .
Cl1 Cl 0.37962(18) 0.69338(7) 0.46493(12) 0.0570(3) Uani 1 1 d . U . . .
P1 P 0.58060(14) 0.85385(6) 0.44463(10) 0.0379(2) Uani 1 1 d . U . . .
S1 S 0.75972(16) 1.00349(6) 0.64058(10) 0.0458(3) Uani 1 1 d . U . . .
C1 C 0.6009(5) 0.7548(3) 0.1109(3) 0.0463(9) Uani 1 1 d . U . . .
C2 C 0.5123(7) 0.6834(3) 0.1245(5) 0.0540(11) Uani 1 1 d . U . . .
H2 H 0.3891 0.6737 0.0721 0.065 Uiso 1 1 calc R U . . .
Cl2 Cl 0.23888(15) 0.81372(7) 0.22106(12) 0.0540(3) Uani 1 1 d . U . . .
C4 C 0.7338(7) 0.6544(3) 0.3211(5) 0.0538(11) Uani 1 1 d . U . . .
C3 C 0.5768(8) 0.6351(3) 0.2249(5) 0.0569(12) Uani 1 1 d . U . . .
H3 H 0.4971 0.5928 0.2413 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8255(6) 0.7233(3) 0.3064(5) 0.0491(11) Uani 1 1 d . U . . .
H5 H 0.9204 0.7419 0.3774 0.059 Uiso 1 1 calc R U . . .
C6 C 0.7602(6) 0.7723(2) 0.2026(4) 0.0464(11) Uani 1 1 d . U . . .
H6 H 0.8110 0.8239 0.2045 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5241(8) 0.8058(3) -0.0005(5) 0.0631(13) Uani 1 1 d . U . . .
H7 H 0.3907 0.8115 -0.0001 0.076 Uiso 1 1 calc R U . . .
C8 C 0.6040(10) 0.8850(4) 0.0078(5) 0.0858(19) Uani 1 1 d . U . . .
H8A H 0.7354 0.8825 0.0081 0.129 Uiso 1 1 calc R U . . .
H8B H 0.5834 0.9089 0.0853 0.129 Uiso 1 1 calc R U . . .
H8C H 0.5440 0.9142 -0.0647 0.129 Uiso 1 1 calc R U . . .
C9 C 0.5382(11) 0.7676(4) -0.1257(5) 0.098(2) Uani 1 1 d . U . . .
H9A H 0.4663 0.7956 -0.1954 0.147 Uiso 1 1 calc R U . . .
H9B H 0.4911 0.7166 -0.1258 0.147 Uiso 1 1 calc R U . . .
H9C H 0.6663 0.7663 -0.1355 0.147 Uiso 1 1 calc R U . . .
C10 C 0.7991(9) 0.6015(3) 0.4294(6) 0.0781(17) Uani 1 1 d . U . . .
H10A H 0.8261 0.5528 0.3964 0.117 Uiso 1 1 calc R U . . .
H10B H 0.7036 0.5960 0.4798 0.117 Uiso 1 1 calc R U . . .
H10C H 0.9099 0.6216 0.4820 0.117 Uiso 1 1 calc R U . . .
C11 C 0.6556(6) 0.9375(2) 0.3674(4) 0.0432(10) Uani 1 1 d . U . . .
C12 C 0.5336(7) 0.9945(3) 0.3188(5) 0.0625(14) Uani 1 1 d . U . . .
H12 H 0.4093 0.9922 0.3275 0.075 Uiso 1 1 calc R U . . .
C13 C 0.5982(11) 1.0558(3) 0.2561(6) 0.090(2) Uani 1 1 d . U . . .
H13 H 0.5177 1.0956 0.2262 0.108 Uiso 1 1 calc R U . . .
C14 C 0.7779(11) 1.0579(4) 0.2385(6) 0.093(2) Uani 1 1 d . U . . .
H14 H 0.8181 1.0983 0.1939 0.112 Uiso 1 1 calc R U . . .
C15 C 0.8997(9) 1.0016(4) 0.2855(5) 0.0743(16) Uani 1 1 d . U . . .
H15 H 1.0228 1.0037 0.2740 0.089 Uiso 1 1 calc R U . . .
C16 C 0.8392(7) 0.9416(3) 0.3503(4) 0.0531(11) Uani 1 1 d . U . . .
H16 H 0.9225 0.9034 0.3831 0.064 Uiso 1 1 calc R U . . .
C17 C 0.8253(6) 0.9081(2) 0.6677(4) 0.0422(9) Uani 1 1 d . U . . .
C18 C 0.7628(6) 0.8459(2) 0.5887(4) 0.0427(9) Uani 1 1 d . U . . .
C19 C 0.8332(7) 0.7750(3) 0.6269(5) 0.0582(13) Uani 1 1 d . U . . .
H19 H 0.7931 0.7328 0.5765 0.070 Uiso 1 1 calc R U . . .
C20 C 0.9635(8) 0.7658(3) 0.7399(5) 0.0744(16) Uani 1 1 d . U . . .
H20 H 1.0119 0.7178 0.7628 0.089 Uiso 1 1 calc R U . . .
C21 C 1.0199(7) 0.8260(3) 0.8163(5) 0.0698(15) Uani 1 1 d . U . . .
H21 H 1.1039 0.8187 0.8926 0.084 Uiso 1 1 calc R U . . .
C22 C 0.9537(6) 0.8993(3) 0.7823(4) 0.0492(11) Uani 1 1 d . U . . .
C23 C 0.9946(6) 0.9694(3) 0.8519(4) 0.0503(11) Uani 1 1 d . U . . .
C24 C 1.1099(7) 0.9844(4) 0.9690(5) 0.0655(14) Uani 1 1 d . U . . .
H24 H 1.1758 0.9450 1.0152 0.079 Uiso 1 1 calc R U . . .
C25 C 1.1268(8) 1.0571(4) 1.0164(5) 0.0716(16) Uani 1 1 d . U . . .
H25 H 1.2029 1.0663 1.0954 0.086 Uiso 1 1 calc R U . . .
C26 C 1.0331(8) 1.1164(3) 0.9492(5) 0.0609(13) Uani 1 1 d . U . . .
H26 H 1.0484 1.1654 0.9827 0.073 Uiso 1 1 calc R U . . .
C27 C 0.9169(7) 1.1047(3) 0.8328(4) 0.0509(11) Uani 1 1 d . U . . .
H27 H 0.8529 1.1448 0.7874 0.061 Uiso 1 1 calc R U . . .
C29 C 0.3809(6) 0.8838(3) 0.5119(5) 0.0549(12) Uani 1 1 d . U . . .
H29A H 0.2821 0.8994 0.4440 0.082 Uiso 1 1 calc R U . . .
H29B H 0.4161 0.9257 0.5693 0.082 Uiso 1 1 calc R U . . .
H29C H 0.3391 0.8422 0.5578 0.082 Uiso 1 1 calc R U . . .
C28 C 0.8988(6) 1.0312(3) 0.7859(4) 0.0450(10) Uani 1 1 d . 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 C6 2.204(4) . ?
Ru1 C5 2.205(4) . ?
Ru1 C1 2.221(4) . ?
Ru1 C4 2.224(5) . ?
Ru1 C2 2.228(4) . ?
Ru1 C3 2.236(4) . ?
Ru1 P1 2.3432(11) . ?
Ru1 Cl1 2.3983(11) . ?
Ru1 Cl2 2.4242(11) . ?
P1 C29 1.816(4) . ?
P1 C11 1.818(4) . ?
P1 C18 1.836(4) . ?
S1 C28 1.752(5) . ?
S1 C17 1.754(4) . ?
C1 C6 1.405(6) . ?
C1 C2 1.432(7) . ?
C1 C7 1.508(8) . ?
C2 C3 1.376(7) . ?
C4 C5 1.405(7) . ?
C4 C3 1.427(8) . ?
C4 C10 1.488(7) . ?
C5 C6 1.411(6) . ?
C7 C8 1.506(8) . ?
C7 C9 1.511(8) . ?
C11 C12 1.376(7) . ?
C11 C16 1.387(6) . ?
C12 C13 1.394(8) . ?
C13 C14 1.360(10) . ?
C14 C15 1.362(10) . ?
C15 C16 1.377(7) . ?
C17 C22 1.400(6) . ?
C17 C18 1.402(6) . ?
C18 C19 1.379(6) . ?
C19 C20 1.395(7) . ?
C20 C21 1.351(8) . ?
C21 C22 1.400(7) . ?
C22 C23 1.439(7) . ?
C23 C24 1.391(7) . ?
C23 C28 1.407(7) . ?
C24 C25 1.370(9) . ?
C25 C26 1.373(8) . ?
C26 C27 1.378(7) . ?
C27 C28 1.382(7) . ?

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
C6 Ru1 C5 37.33(17) . . ?
C6 Ru1 C1 37.01(16) . . ?
C5 Ru1 C1 67.47(16) . . ?
C6 Ru1 C4 67.19(17) . . ?
C5 Ru1 C4 37.00(17) . . ?
C1 Ru1 C4 80.39(19) . . ?
C6 Ru1 C2 66.14(17) . . ?
C5 Ru1 C2 78.16(18) . . ?
C1 Ru1 C2 37.56(18) . . ?
C4 Ru1 C2 66.60(19) . . ?
C6 Ru1 C3 77.86(17) . . ?
C5 Ru1 C3 66.08(18) . . ?
C1 Ru1 C3 66.7(2) . . ?
C4 Ru1 C3 37.3(2) . . ?
C2 Ru1 C3 35.89(19) . . ?
C6 Ru1 P1 97.21(12) . . ?
C5 Ru1 P1 96.96(12) . . ?
C1 Ru1 P1 121.19(15) . . ?
C4 Ru1 P1 121.05(15) . . ?
C2 Ru1 P1 158.51(14) . . ?
C3 Ru1 P1 158.10(16) . . ?
C6 Ru1 Cl1 156.38(13) . . ?
C5 Ru1 Cl1 119.06(13) . . ?
C1 Ru1 Cl1 153.01(14) . . ?
C4 Ru1 Cl1 91.41(12) . . ?
C2 Ru1 Cl1 115.72(13) . . ?
C3 Ru1 Cl1 91.25(13) . . ?
P1 Ru1 Cl1 85.08(4) . . ?
C6 Ru1 Cl2 115.48(13) . . ?
C5 Ru1 Cl2 152.79(13) . . ?
C1 Ru1 Cl2 88.76(12) . . ?
C4 Ru1 Cl2 154.96(15) . . ?
C2 Ru1 Cl2 91.14(14) . . ?
C3 Ru1 Cl2 117.65(16) . . ?
P1 Ru1 Cl2 83.86(4) . . ?
Cl1 Ru1 Cl2 88.14(4) . . ?
C29 P1 C11 105.9(2) . . ?
C29 P1 C18 101.8(2) . . ?
C11 P1 C18 101.86(19) . . ?
C29 P1 Ru1 115.58(17) . . ?
C11 P1 Ru1 111.95(14) . . ?
C18 P1 Ru1 118.13(14) . . ?
C28 S1 C17 91.5(2) . . ?
C6 C1 C2 116.9(4) . . ?
C6 C1 C7 123.6(5) . . ?
C2 C1 C7 119.5(4) . . ?
C6 C1 Ru1 70.8(2) . . ?
C2 C1 Ru1 71.5(2) . . ?
C7 C1 Ru1 129.6(3) . . ?
C3 C2 C1 121.5(5) . . ?
C3 C2 Ru1 72.4(3) . . ?
C1 C2 Ru1 71.0(2) . . ?
C5 C4 C3 117.5(4) . . ?
C5 C4 C10 122.2(5) . . ?
C3 C4 C10 120.2(5) . . ?
C5 C4 Ru1 70.7(3) . . ?
C3 C4 Ru1 71.8(3) . . ?
C10 C4 Ru1 130.0(3) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 Ru1 71.7(3) . . ?
C4 C3 Ru1 70.9(3) . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 Ru1 72.3(3) . . ?
C6 C5 Ru1 71.3(2) . . ?
C1 C6 C5 121.6(4) . . ?
C1 C6 Ru1 72.2(2) . . ?
C5 C6 Ru1 71.4(2) . . ?
C8 C7 C1 114.9(5) . . ?
C8 C7 C9 112.0(5) . . ?
C1 C7 C9 110.5(5) . . ?
C12 C11 C16 119.1(4) . . ?
C12 C11 P1 122.1(4) . . ?
C16 C11 P1 118.7(3) . . ?
C11 C12 C13 119.3(5) . . ?
C14 C13 C12 120.5(6) . . ?
C13 C14 C15 120.7(5) . . ?
C14 C15 C16 119.5(6) . . ?
C15 C16 C11 120.9(5) . . ?
C22 C17 C18 121.7(4) . . ?
C22 C17 S1 111.5(3) . . ?
C18 C17 S1 126.8(3) . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 P1 119.1(4) . . ?
C17 C18 P1 122.9(3) . . ?
C18 C19 C20 121.0(5) . . ?
C21 C20 C19 120.5(5) . . ?
C20 C21 C22 121.0(4) . . ?
C17 C22 C21 117.9(5) . . ?
C17 C22 C23 113.2(4) . . ?
C21 C22 C23 128.8(4) . . ?
C24 C23 C28 117.4(5) . . ?
C24 C23 C22 130.9(5) . . ?
C28 C23 C22 111.7(4) . . ?
C25 C24 C23 120.3(5) . . ?
C24 C25 C26 121.0(5) . . ?
C25 C26 C27 121.1(5) . . ?
C26 C27 C28 117.7(5) . . ?
C27 C28 C23 122.5(4) . . ?
C27 C28 S1 125.4(4) . . ?
C23 C28 S1 112.1(3) . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.054

