# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 1519355'
_audit_update_record             
;
2016-11-25 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2016-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 B P2 Si'
_chemical_formula_sum            'C21 H27 B P2 Si'
_chemical_formula_weight         380.26
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1934(5)
_cell_length_b                   9.3080(4)
_cell_length_c                   22.7635(9)
_cell_angle_alpha                90
_cell_angle_beta                 102.195(2)
_cell_angle_gamma                90
_cell_volume                     2111.07(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.21
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0744 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.9523.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            59456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.594
_diffrn_reflns_theta_min         2.372
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5178
_reflns_number_total             6461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         6461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.9360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All B(H,H,H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.42749(3) 0.68573(4) 0.70111(2) 0.01277(8) Uani 1 1 d . . . . .
P2 P 0.48440(3) 0.61723(4) 0.83336(2) 0.01173(7) Uani 1 1 d . . . . .
Si1 Si 0.42761(4) 0.73829(4) 0.56544(2) 0.01468(8) Uani 1 1 d . . . . .
C1 C 0.53065(13) 0.59368(14) 0.76066(5) 0.0123(2) Uani 1 1 d . . . . .
C2 C 0.64995(13) 0.52251(14) 0.75627(6) 0.0141(2) Uani 1 1 d . . . . .
C3 C 0.69060(13) 0.51543(15) 0.70107(6) 0.0161(3) Uani 1 1 d . . . . .
H3 H 0.7694 0.4620 0.6999 0.019 Uiso 1 1 calc R . . . .
C4 C 0.62469(13) 0.58024(15) 0.64827(6) 0.0160(3) Uani 1 1 d . . . . .
H4 H 0.6621 0.5680 0.6137 0.019 Uiso 1 1 calc R . . . .
C5 C 0.50755(13) 0.66227(14) 0.64173(5) 0.0131(2) Uani 1 1 d . . . . .
C6 C 0.74069(14) 0.44896(17) 0.80900(6) 0.0199(3) Uani 1 1 d . . . . .
H6A H 0.7505 0.5101 0.8447 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.8290 0.4326 0.7997 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.7013 0.3567 0.8167 0.030 Uiso 1 1 calc GR . . . .
C7 C 0.30442(13) 0.65107(14) 0.81877(5) 0.0136(2) Uani 1 1 d . . . . .
C8 C 0.25726(14) 0.76372(15) 0.84932(6) 0.0176(3) Uani 1 1 d . . . . .
H8 H 0.3191 0.8264 0.8739 0.021 Uiso 1 1 calc R . . . .
C9 C 0.11934(15) 0.78438(16) 0.84373(7) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.0877 0.8609 0.8647 0.026 Uiso 1 1 calc R . . . .
C10 C 0.02877(14) 0.69386(16) 0.80782(7) 0.0213(3) Uani 1 1 d . . . . .
H10 H -0.0649 0.7079 0.8042 0.026 Uiso 1 1 calc R . . . .
C11 C 0.07514(14) 0.58206(15) 0.77692(6) 0.0186(3) Uani 1 1 d . . . . .
H11 H 0.0128 0.5203 0.7520 0.022 Uiso 1 1 calc R . . . .
C12 C 0.21193(13) 0.56041(15) 0.78233(6) 0.0152(2) Uani 1 1 d . . . . .
H12 H 0.2428 0.4838 0.7612 0.018 Uiso 1 1 calc R . . . .
C13 C 0.50165(13) 0.44606(14) 0.87260(5) 0.0127(2) Uani 1 1 d . . . . .
C14 C 0.56072(14) 0.44478(16) 0.93386(6) 0.0173(3) Uani 1 1 d . . . . .
H14 H 0.5906 0.5321 0.9539 0.021 Uiso 1 1 calc R . . . .
C15 C 0.57590(14) 0.31615(17) 0.96555(6) 0.0217(3) Uani 1 1 d . . . . .
H15 H 0.6160 0.3157 1.0072 0.026 Uiso 1 1 calc R . . . .
C16 C 0.53276(15) 0.18859(17) 0.93653(7) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.5439 0.1007 0.9582 0.028 Uiso 1 1 calc R . . . .
C17 C 0.47312(15) 0.18906(16) 0.87560(7) 0.0212(3) Uani 1 1 d . . . . .
H17 H 0.4432 0.1015 0.8558 0.025 Uiso 1 1 calc R . . . .
C18 C 0.45727(14) 0.31732(15) 0.84373(6) 0.0167(3) Uani 1 1 d . . . . .
H18 H 0.4162 0.3174 0.8022 0.020 Uiso 1 1 calc R . . . .
C19 C 0.56283(16) 0.79990(17) 0.52721(7) 0.0245(3) Uani 1 1 d . . . . .
H19A H 0.6086 0.8833 0.5485 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.5231 0.8266 0.4856 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.6277 0.7221 0.5275 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.31779(15) 0.89368(16) 0.57297(6) 0.0204(3) Uani 1 1 d . . . . .
H20A H 0.2440 0.8616 0.5913 0.031 Uiso 1 1 calc GR . . . .
H20B H 0.2811 0.9341 0.5331 0.031 Uiso 1 1 calc GR . . . .
H20C H 0.3703 0.9672 0.5985 0.031 Uiso 1 1 calc GR . . . .
C21 C 0.32814(17) 0.58928(17) 0.52276(7) 0.0259(3) Uani 1 1 d . . . . .
H21A H 0.3869 0.5066 0.5213 0.039 Uiso 1 1 calc GR . . . .
H21B H 0.2894 0.6215 0.4818 0.039 Uiso 1 1 calc GR . . . .
H21C H 0.2559 0.5614 0.5428 0.039 Uiso 1 1 calc GR . . . .
B1 B 0.58582(17) 0.77207(18) 0.87752(7) 0.0185(3) Uani 1 1 d . . . . .
H1A H 0.6923(18) 0.7398(19) 0.8832(8) 0.028 Uiso 1 1 d R . . . .
H1B H 0.5562(18) 0.7839(19) 0.9217(8) 0.028 Uiso 1 1 d R . . . .
H1C H 0.5548(18) 0.8700(19) 0.8477(8) 0.028 Uiso 1 1 d 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
P1 C1 1.7537(13) . ?
P1 C5 1.7340(12) . ?
P2 C1 1.8271(12) . ?
P2 C7 1.8215(13) . ?
P2 C13 1.8169(13) . ?
P2 B1 1.9280(16) . ?
Si1 C5 1.8928(13) . ?
Si1 C19 1.8689(15) . ?
Si1 C20 1.8589(15) . ?
Si1 C21 1.8653(16) . ?
C1 C2 1.4069(18) . ?
C2 C3 1.4054(17) . ?
C2 C6 1.5152(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.3852(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3985(18) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.3985(18) . ?
C7 C12 1.3994(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.393(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.3883(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.3973(17) . ?
C13 C18 1.3954(19) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3887(19) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 H1A 1.107(18) . ?
B1 H1B 1.114(17) . ?
B1 H1C 1.141(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C1 103.71(6) . . ?
C1 P2 B1 110.45(6) . . ?
C7 P2 C1 107.35(6) . . ?
C7 P2 B1 111.98(7) . . ?
C13 P2 C1 108.87(6) . . ?
C13 P2 C7 103.32(6) . . ?
C13 P2 B1 114.43(7) . . ?
C19 Si1 C5 108.97(6) . . ?
C20 Si1 C5 110.93(6) . . ?
C20 Si1 C19 108.78(7) . . ?
C20 Si1 C21 110.79(7) . . ?
C21 Si1 C5 106.33(6) . . ?
C21 Si1 C19 111.03(7) . . ?
P1 C1 P2 114.48(7) . . ?
C2 C1 P1 124.15(9) . . ?
C2 C1 P2 120.87(9) . . ?
C1 C2 C6 123.28(11) . . ?
C3 C2 C1 120.54(12) . . ?
C3 C2 C6 116.18(11) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 C2 125.09(12) . . ?
C4 C3 H3 117.5 . . ?
C3 C4 H4 117.4 . . ?
C3 C4 C5 125.23(11) . . ?
C5 C4 H4 117.4 . . ?
P1 C5 Si1 119.07(7) . . ?
C4 C5 P1 121.17(10) . . ?
C4 C5 Si1 119.62(9) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 118.54(10) . . ?
C8 C7 C12 119.18(12) . . ?
C12 C7 P2 122.03(10) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.17(14) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.21(13) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.88(13) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.33(14) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.22(12) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P2 118.34(10) . . ?
C18 C13 P2 122.24(10) . . ?
C18 C13 C14 119.42(12) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.18(13) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.13(13) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.05(13) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.10(14) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.12(12) . . ?
C17 C18 H18 119.9 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P2 B1 H1A 105.2(9) . . ?
P2 B1 H1B 109.0(9) . . ?
P2 B1 H1C 103.7(9) . . ?
H1A B1 H1B 111.6(13) . . ?
H1A B1 H1C 115.3(13) . . ?
H1B B1 H1C 111.3(13) . . ?

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
P1 C1 C2 C3 -3.22(19) . . . . ?
P1 C1 C2 C6 177.32(11) . . . . ?
P2 C1 C2 C3 -174.58(10) . . . . ?
P2 C1 C2 C6 5.96(18) . . . . ?
P2 C7 C8 C9 -173.86(10) . . . . ?
P2 C7 C12 C11 173.85(10) . . . . ?
P2 C13 C14 C15 -179.95(10) . . . . ?
P2 C13 C18 C17 179.77(10) . . . . ?
C1 P1 C5 Si1 177.57(7) . . . . ?
C1 P1 C5 C4 1.96(13) . . . . ?
C1 P2 C7 C8 -133.72(10) . . . . ?
C1 P2 C7 C12 52.12(12) . . . . ?
C1 P2 C13 C14 137.10(10) . . . . ?
C1 P2 C13 C18 -43.32(12) . . . . ?
C1 C2 C3 C4 3.1(2) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C3 C4 C5 P1 -2.5(2) . . . . ?
C3 C4 C5 Si1 -178.07(11) . . . . ?
C5 P1 C1 P2 172.62(7) . . . . ?
C5 P1 C1 C2 0.77(13) . . . . ?
C6 C2 C3 C4 -177.35(13) . . . . ?
C7 P2 C1 P1 28.24(9) . . . . ?
C7 P2 C1 C2 -159.61(11) . . . . ?
C7 P2 C13 C14 -109.03(11) . . . . ?
C7 P2 C13 C18 70.55(12) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C8 C7 C12 C11 -0.27(19) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C9 C10 C11 C12 0.5(2) . . . . ?
C10 C11 C12 C7 -0.2(2) . . . . ?
C12 C7 C8 C9 0.47(19) . . . . ?
C13 P2 C1 P1 139.46(7) . . . . ?
C13 P2 C1 C2 -48.40(12) . . . . ?
C13 P2 C7 C8 111.31(11) . . . . ?
C13 P2 C7 C12 -62.85(11) . . . . ?
C13 C14 C15 C16 0.1(2) . . . . ?
C14 C13 C18 C17 -0.7(2) . . . . ?
C14 C15 C16 C17 -0.5(2) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C16 C17 C18 C13 0.3(2) . . . . ?
C18 C13 C14 C15 0.5(2) . . . . ?
C19 Si1 C5 P1 145.50(8) . . . . ?
C19 Si1 C5 C4 -38.81(13) . . . . ?
C20 Si1 C5 P1 25.77(10) . . . . ?
C20 Si1 C5 C4 -158.54(11) . . . . ?
C21 Si1 C5 P1 -94.75(9) . . . . ?
C21 Si1 C5 C4 80.93(12) . . . . ?
B1 P2 C1 P1 -94.10(9) . . . . ?
B1 P2 C1 C2 78.04(12) . . . . ?
B1 P2 C7 C8 -12.33(12) . . . . ?
B1 P2 C7 C12 173.51(10) . . . . ?
B1 P2 C13 C14 12.99(13) . . . . ?
B1 P2 C13 C18 -167.44(11) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1519356'
_audit_update_record             
;
2016-11-25 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2016-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 P2 Si'
_chemical_formula_sum            'C21 H24 P2 Si'
_chemical_formula_weight         366.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.815(4)
_cell_length_b                   5.8402(15)
_cell_length_c                   21.487(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.221(10)
_cell_angle_gamma                90
_cell_volume                     2045.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1113 before and 0.0627 after correction.
The Ratio of minimum to maximum transmission is 0.8518.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15927
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3407
_reflns_number_total             4534
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4534
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1118P)²+0.0292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1623
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28724(4) 0.15386(12) 0.48586(3) 0.0196(2) Uani 1 1 d . . . . .
P2 P 0.16058(4) 0.49723(12) 0.40578(3) 0.0195(2) Uani 1 1 d . . . . .
Si1 Si 0.40683(5) -0.11651(13) 0.59574(3) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.20709(16) 0.3495(4) 0.48207(12) 0.0182(6) Uani 1 1 d . . . . .
C2 C 0.17538(17) 0.4098(5) 0.53546(12) 0.0209(6) Uani 1 1 d . . . . .
C3 C 0.20316(17) 0.2983(5) 0.59470(12) 0.0219(6) Uani 1 1 d . . . . .
H3 H 0.1778 0.3378 0.6282 0.026 Uiso 1 1 calc R . . . .
C4 C 0.26508(17) 0.1339(5) 0.60805(12) 0.0219(6) Uani 1 1 d . . . . .
H4 H 0.2774 0.0666 0.6496 0.026 Uiso 1 1 calc R . . . .
C5 C 0.31058(16) 0.0598(5) 0.56557(12) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.11216(18) 0.5985(5) 0.53063(13) 0.0274(7) Uani 1 1 d . . . . .
H6A H 0.1373 0.7464 0.5255 0.041 Uiso 1 1 calc GR . . . .
H6B H 0.0921 0.6006 0.5698 0.041 Uiso 1 1 calc GR . . . .
H6C H 0.0662 0.5703 0.4934 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.22609(17) 0.3960(5) 0.35386(12) 0.0198(6) Uani 1 1 d . . . . .
C8 C 0.21439(18) 0.1889(5) 0.31949(12) 0.0227(6) Uani 1 1 d . . . . .
H8 H 0.1702 0.0910 0.3222 0.027 Uiso 1 1 calc R . . . .
C9 C 0.26697(18) 0.1263(5) 0.28159(13) 0.0250(6) Uani 1 1 d . . . . .
H9 H 0.2583 -0.0134 0.2582 0.030 Uiso 1 1 calc R . . . .
C10 C 0.33234(17) 0.2679(5) 0.27780(12) 0.0241(6) Uani 1 1 d . . . . .
H10 H 0.3685 0.2243 0.2521 0.029 Uiso 1 1 calc R . . . .
C11 C 0.34463(18) 0.4741(5) 0.31180(13) 0.0276(7) Uani 1 1 d . . . . .
H11 H 0.3894 0.5703 0.3096 0.033 Uiso 1 1 calc R . . . .
C12 C 0.29099(18) 0.5383(5) 0.34885(12) 0.0232(6) Uani 1 1 d . . . . .
H12 H 0.2986 0.6805 0.3710 0.028 Uiso 1 1 calc R . . . .
C13 C 0.06616(16) 0.3243(5) 0.37600(12) 0.0182(6) Uani 1 1 d . . . . .
C14 C 0.05075(17) 0.1136(5) 0.40177(13) 0.0232(6) Uani 1 1 d . . . . .
H14 H 0.0904 0.0517 0.4371 0.028 Uiso 1 1 calc R . . . .
C15 C -0.02140(18) -0.0073(5) 0.37669(14) 0.0270(7) Uani 1 1 d . . . . .
H15 H -0.0310 -0.1488 0.3954 0.032 Uiso 1 1 calc R . . . .
C16 C -0.07967(18) 0.0790(6) 0.32399(13) 0.0275(7) Uani 1 1 d . . . . .
H16 H -0.1286 -0.0039 0.3062 0.033 Uiso 1 1 calc R . . . .
C17 C -0.06492(18) 0.2882(6) 0.29804(13) 0.0307(7) Uani 1 1 d . . . . .
H17 H -0.1044 0.3481 0.2623 0.037 Uiso 1 1 calc R . . . .
C18 C 0.00678(18) 0.4121(5) 0.32349(12) 0.0255(7) Uani 1 1 d . . . . .
H18 H 0.0154 0.5555 0.3054 0.031 Uiso 1 1 calc R . . . .
C19 C 0.43526(19) -0.2740(5) 0.52836(14) 0.0308(7) Uani 1 1 d . . . . .
H19A H 0.4372 -0.1663 0.4938 0.046 Uiso 1 1 calc GR . . . .
H19B H 0.3942 -0.3926 0.5120 0.046 Uiso 1 1 calc GR . . . .
H19C H 0.4892 -0.3454 0.5441 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.3925(2) -0.3213(5) 0.65934(14) 0.0305(7) Uani 1 1 d . . . . .
H20A H 0.4440 -0.4028 0.6771 0.046 Uiso 1 1 calc GR . . . .
H20B H 0.3495 -0.4319 0.6405 0.046 Uiso 1 1 calc GR . . . .
H20C H 0.3765 -0.2363 0.6937 0.046 Uiso 1 1 calc GR . . . .
C21 C 0.49078(17) 0.0909(5) 0.63206(14) 0.0254(6) Uani 1 1 d . . . . .
H21A H 0.5436 0.0108 0.6425 0.038 Uiso 1 1 calc GR . . . .
H21B H 0.4803 0.1564 0.6713 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.4922 0.2139 0.6013 0.038 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.754(3) . ?
P1 C5 1.749(3) . ?
P2 C1 1.847(3) . ?
P2 C7 1.847(3) . ?
P2 C13 1.858(3) . ?
Si1 C5 1.893(3) . ?
Si1 C19 1.874(3) . ?
Si1 C20 1.876(3) . ?
Si1 C21 1.878(3) . ?
C1 C2 1.423(4) . ?
C2 C3 1.404(4) . ?
C2 C6 1.517(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.396(4) . ?
C7 C8 1.406(4) . ?
C7 C12 1.396(4) . ?
C8 C9 1.390(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.398(4) . ?
C11 C12 1.393(4) . ?
C13 C14 1.400(4) . ?
C13 C18 1.407(4) . ?
C14 C15 1.393(4) . ?
C15 C16 1.397(4) . ?
C16 C17 1.390(4) . ?
C17 C18 1.397(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C1 103.61(13) . . ?
C1 P2 C13 101.04(12) . . ?
C7 P2 C1 101.61(12) . . ?
C7 P2 C13 101.78(12) . . ?
C19 Si1 C5 111.18(13) . . ?
C19 Si1 C20 110.67(15) . . ?
C19 Si1 C21 109.22(14) . . ?
C20 Si1 C5 110.12(13) . . ?
C20 Si1 C21 109.07(13) . . ?
C21 Si1 C5 106.47(13) . . ?
P1 C1 P2 119.90(14) . . ?
C2 C1 P1 124.0(2) . . ?
C2 C1 P2 116.0(2) . . ?
C1 C2 C6 121.3(2) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C6 118.1(2) . . ?
C4 C3 C2 124.9(2) . . ?
C3 C4 C5 125.5(2) . . ?
P1 C5 Si1 118.25(14) . . ?
C4 C5 P1 121.0(2) . . ?
C4 C5 Si1 120.30(19) . . ?
C8 C7 P2 124.4(2) . . ?
C12 C7 P2 116.7(2) . . ?
C12 C7 C8 118.9(3) . . ?
C9 C8 C7 120.5(3) . . ?
C8 C9 C10 120.2(3) . . ?
C9 C10 C11 119.9(3) . . ?
C12 C11 C10 119.8(3) . . ?
C11 C12 C7 120.8(3) . . ?
C14 C13 P2 124.6(2) . . ?
C14 C13 C18 118.3(3) . . ?
C18 C13 P2 117.2(2) . . ?
C15 C14 C13 121.4(3) . . ?
C14 C15 C16 120.1(3) . . ?
C17 C16 C15 118.9(3) . . ?
C16 C17 C18 121.3(3) . . ?
C17 C18 C13 120.0(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1519357'
_audit_update_record             
;
2017-04-05 deposited with the CCDC.
2017-04-07 downloaded from the CCDC.
;
_audit_creation_date             2017-04-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H48 Cl2 P4 Ru Si2, C6 H6'
_chemical_formula_sum            'C48 H54 Cl2 P4 Ru Si2'
_chemical_formula_weight         982.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.2383(11)
_cell_length_b                   25.4095(17)
_cell_length_c                   10.8916(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.042(3)
_cell_angle_gamma                90
_cell_volume                     5141.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5733
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.92
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0917 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.8411.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1045
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            46318
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.777
_diffrn_reflns_theta_max         24.777
_diffrn_reflns_theta_min         1.942
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5464
_reflns_number_total             8777
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         8777
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0624
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+9.9258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Me refined with riding coordinates:
 C6(H6A,H6B,H6C)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18),
 C19(H19), C20(H20), C21(H21), C24(H24), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
3.c Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.75087(2) 0.54539(2) 0.69573(4) 0.02634(16) Uani 1 1 d . . . . .
Cl1 Cl 0.80528(8) 0.58131(7) 0.90547(13) 0.0421(5) Uani 1 1 d . . . . .
Cl2 Cl 0.70311(8) 0.46853(7) 0.78760(14) 0.0391(4) Uani 1 1 d . . . . .
P1 P 0.86220(8) 0.50859(7) 0.70767(14) 0.0344(4) Uani 1 1 d . . . . .
P2 P 0.81888(8) 0.60152(7) 0.60181(13) 0.0286(4) Uani 1 1 d . . . . .
P3 P 0.67171(8) 0.52147(6) 0.51459(13) 0.0250(4) Uani 1 1 d . . . . .
P4 P 0.64355(8) 0.59480(6) 0.66876(13) 0.0238(4) Uani 1 1 d . . . . .
Si1 Si 0.91174(12) 0.40155(10) 0.8469(2) 0.0595(6) Uani 1 1 d . . . . .
Si2 Si 0.70310(9) 0.43374(8) 0.32482(16) 0.0353(5) Uani 1 1 d . . . . .
C1 C 0.9287(3) 0.4632(3) 0.7618(6) 0.0451(19) Uani 1 1 d . . . . .
C2 C 0.9960(4) 0.4757(4) 0.7435(7) 0.059(2) Uani 1 1 d . . . . .
H2 H 1.0327 0.4501 0.7713 0.071 Uiso 1 1 calc R . . . .
C3 C 1.0160(4) 0.5208(4) 0.6899(7) 0.057(2) Uani 1 1 d . . . . .
H3 H 1.065(4) 0.526(3) 0.703(7) 0.068 Uiso 1 1 d R . . . .
C4 C 0.9717(3) 0.5643(3) 0.6430(6) 0.0444(19) Uani 1 1 d . . . . .
C5 C 0.8997(3) 0.5608(3) 0.6483(5) 0.0372(17) Uani 1 1 d . . . . .
C6 C 1.0009(4) 0.6128(3) 0.5946(7) 0.063(2) Uani 1 1 d . . . . .
H6A H 1.0519 0.6075 0.5984 0.095 Uiso 1 1 calc R . . . .
H6B H 0.9740 0.6194 0.5064 0.095 Uiso 1 1 calc R . . . .
H6C H 0.9958 0.6430 0.6475 0.095 Uiso 1 1 calc R . . . .
C7 C 0.8364(4) 0.3646(3) 0.7417(8) 0.074(3) Uani 1 1 d . . . . .
H7A H 0.8264 0.3330 0.7857 0.111 Uiso 1 1 calc GR . . . .
H7B H 0.8496 0.3544 0.6639 0.111 Uiso 1 1 calc GR . . . .
H7C H 0.7934 0.3869 0.7196 0.111 Uiso 1 1 calc GR . . . .
C8 C 0.8875(5) 0.4207(4) 0.9927(7) 0.080(3) Uani 1 1 d . . . . .
H8A H 0.8455 0.4441 0.9712 0.119 Uiso 1 1 calc GR . . . .
H8B H 0.9280 0.4392 1.0495 0.119 Uiso 1 1 calc GR . . . .
H8C H 0.8760 0.3892 1.0355 0.119 Uiso 1 1 calc GR . . . .
C9 C 0.9960(5) 0.3612(4) 0.8850(10) 0.099(3) Uani 1 1 d . . . . .
H9A H 0.9881 0.3288 0.9282 0.148 Uiso 1 1 calc GR . . . .
H9B H 1.0351 0.3814 0.9407 0.148 Uiso 1 1 calc GR . . . .
H9C H 1.0089 0.3524 0.8062 0.148 Uiso 1 1 calc GR . . . .
C10 C 0.8430(3) 0.6696(3) 0.6449(5) 0.0355(17) Uani 1 1 d . . . . .
C11 C 0.8805(4) 0.6813(3) 0.7720(6) 0.0463(19) Uani 1 1 d . . . . .
H11 H 0.8946 0.6536 0.8320 0.056 Uiso 1 1 calc R . . . .
C12 C 0.8966(4) 0.7326(4) 0.8085(7) 0.059(2) Uani 1 1 d . . . . .
H12 H 0.9221 0.7398 0.8939 0.070 Uiso 1 1 calc R . . . .
C13 C 0.8766(4) 0.7737(3) 0.7247(7) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.8880 0.8089 0.7520 0.066 Uiso 1 1 calc R . . . .
C14 C 0.8399(4) 0.7633(3) 0.6006(7) 0.051(2) Uani 1 1 d . . . . .
H14 H 0.8255 0.7913 0.5417 0.061 Uiso 1 1 calc R . . . .
C15 C 0.8241(3) 0.7111(3) 0.5621(6) 0.0391(17) Uani 1 1 d . . . . .
H15 H 0.7996 0.7042 0.4761 0.047 Uiso 1 1 calc R . . . .
C16 C 0.7928(3) 0.6018(2) 0.4277(5) 0.0272(14) Uani 1 1 d . . . . .
C17 C 0.8381(3) 0.5829(2) 0.3563(5) 0.0313(15) Uani 1 1 d . . . . .
H17 H 0.8859 0.5723 0.3966 0.038 Uiso 1 1 calc R . . . .
C18 C 0.8115(3) 0.5798(3) 0.2246(5) 0.0396(17) Uani 1 1 d . . . . .
H18 H 0.8422 0.5671 0.1754 0.048 Uiso 1 1 calc R . . . .
C19 C 0.7430(3) 0.5945(3) 0.1640(6) 0.0397(17) Uani 1 1 d . . . . .
H19 H 0.7264 0.5923 0.0740 0.048 Uiso 1 1 calc R . . . .
C20 C 0.6973(3) 0.6130(2) 0.2372(5) 0.0318(15) Uani 1 1 d . . . . .
H20 H 0.6491 0.6228 0.1974 0.038 Uiso 1 1 calc R . . . .
C21 C 0.7235(3) 0.6165(2) 0.3661(5) 0.0273(14) Uani 1 1 d . . . . .
H21 H 0.6929 0.6296 0.4151 0.033 Uiso 1 1 calc R . . . .
C22 C 0.5980(3) 0.5588(2) 0.5241(5) 0.0261(14) Uani 1 1 d . . . . .
C23 C 0.5305(3) 0.5574(2) 0.4379(5) 0.0231(14) Uani 1 1 d . . . . .
C24 C 0.5215(3) 0.5253(2) 0.3320(5) 0.0269(14) Uani 1 1 d . . . . .
H24 H 0.4758 0.5257 0.2720 0.032 Uiso 1 1 calc R . . . .
C25 C 0.5742(3) 0.4924(3) 0.3061(6) 0.0288(15) Uani 1 1 d . . . . .
H25 H 0.559(3) 0.473(2) 0.233(5) 0.029(16) Uiso 1 1 d . . . . .
C26 C 0.6460(3) 0.4848(2) 0.3778(5) 0.0273(14) Uani 1 1 d . . . . .
C27 C 0.4674(3) 0.5888(2) 0.4580(5) 0.0284(14) Uani 1 1 d . . . . .
H27A H 0.4670 0.5872 0.5477 0.043 Uiso 1 1 calc GR . . . .
H27B H 0.4224 0.5741 0.4054 0.043 Uiso 1 1 calc GR . . . .
H27C H 0.4718 0.6256 0.4337 0.043 Uiso 1 1 calc GR . . . .
C28 C 0.8002(3) 0.4418(3) 0.4035(6) 0.0488(19) Uani 1 1 d . . . . .
H28A H 0.8155 0.4773 0.3877 0.073 Uiso 1 1 calc GR . . . .
H28B H 0.8279 0.4159 0.3693 0.073 Uiso 1 1 calc GR . . . .
H28C H 0.8084 0.4363 0.4953 0.073 Uiso 1 1 calc GR . . . .
C29 C 0.6891(4) 0.4401(3) 0.1488(6) 0.053(2) Uani 1 1 d . . . . .
H29A H 0.6382 0.4344 0.1062 0.080 Uiso 1 1 calc GR . . . .
H29B H 0.7184 0.4138 0.1194 0.080 Uiso 1 1 calc GR . . . .
H29C H 0.7034 0.4754 0.1288 0.080 Uiso 1 1 calc GR . . . .
C30 C 0.6745(4) 0.3683(3) 0.3702(7) 0.0505(19) Uani 1 1 d . . . . .
H30A H 0.6839 0.3662 0.4629 0.076 Uiso 1 1 calc GR . . . .
H30B H 0.7017 0.3406 0.3403 0.076 Uiso 1 1 calc GR . . . .
H30C H 0.6230 0.3634 0.3312 0.076 Uiso 1 1 calc GR . . . .
C31 C 0.6431(3) 0.6639(2) 0.6253(5) 0.0226(13) Uani 1 1 d . . . . .
C32 C 0.6067(3) 0.6835(2) 0.5061(5) 0.0271(14) Uani 1 1 d . . . . .
H32 H 0.5794 0.6601 0.4439 0.032 Uiso 1 1 calc R . . . .
C33 C 0.6096(3) 0.7364(3) 0.4772(6) 0.0355(16) Uani 1 1 d . . . . .
H33 H 0.5846 0.7490 0.3956 0.043 Uiso 1 1 calc R . . . .
C34 C 0.6487(3) 0.7708(3) 0.5668(6) 0.0356(16) Uani 1 1 d . . . . .
H34 H 0.6515 0.8070 0.5472 0.043 Uiso 1 1 calc R . . . .
C35 C 0.6842(3) 0.7515(3) 0.6865(6) 0.0361(16) Uani 1 1 d . . . . .
H35 H 0.7100 0.7751 0.7496 0.043 Uiso 1 1 calc R . . . .
C36 C 0.6823(3) 0.6995(3) 0.7143(5) 0.0325(16) Uani 1 1 d . . . . .
H36 H 0.7080 0.6871 0.7957 0.039 Uiso 1 1 calc R . . . .
C37 C 0.5914(3) 0.5969(2) 0.7886(5) 0.0241(14) Uani 1 1 d . . . . .
C38 C 0.6045(3) 0.5596(3) 0.8839(5) 0.0295(15) Uani 1 1 d . . . . .
H38 H 0.6391 0.5327 0.8867 0.035 Uiso 1 1 calc R . . . .
C39 C 0.5658(3) 0.5620(3) 0.9768(5) 0.0361(17) Uani 1 1 d . . . . .
H39 H 0.5744 0.5366 1.0429 0.043 Uiso 1 1 calc R . . . .
C40 C 0.5156(3) 0.6007(3) 0.9731(6) 0.0391(17) Uani 1 1 d . . . . .
H40 H 0.4897 0.6018 1.0364 0.047 Uiso 1 1 calc R . . . .
C41 C 0.5024(3) 0.6380(3) 0.8783(6) 0.0354(16) Uani 1 1 d . . . . .
H41 H 0.4682 0.6651 0.8770 0.042 Uiso 1 1 calc R . . . .
C42 C 0.5394(3) 0.6360(3) 0.7842(5) 0.0328(16) Uani 1 1 d . . . . .
H42 H 0.5295 0.6610 0.7171 0.039 Uiso 1 1 calc R . . . .
C43 C 0.6848(4) 0.1930(4) 0.4620(11) 0.187(6) Uani 1 1 d . U . . .
H43 H 0.7329 0.1805 0.4885 0.224 Uiso 1 1 calc R . . . .
C44 C 0.6629(5) 0.2345(4) 0.5262(9) 0.175(6) Uani 1 1 d G U . . .
H44 H 0.6961 0.2504 0.5964 0.210 Uiso 1 1 calc R . . . .
C45 C 0.5925(6) 0.2527(3) 0.4875(9) 0.145(5) Uani 1 1 d G U . . .
H45 H 0.5775 0.2811 0.5314 0.174 Uiso 1 1 calc R . . . .
C46 C 0.5439(4) 0.2295(4) 0.3847(9) 0.125(4) Uani 1 1 d G U . . .
H46 H 0.4958 0.2419 0.3583 0.150 Uiso 1 1 calc R . . . .
C47 C 0.5659(5) 0.1879(4) 0.3206(7) 0.144(4) Uani 1 1 d G U . . .
H47 H 0.5327 0.1720 0.2504 0.173 Uiso 1 1 calc R . . . .
C48 C 0.6363(6) 0.1697(3) 0.3593(10) 0.150(5) Uani 1 1 d G U . . .
H48 H 0.6513 0.1413 0.3154 0.180 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 Cl1 2.4302(15) . ?
Ru1 Cl2 2.4773(16) . ?
Ru1 P1 2.3096(16) . ?
Ru1 P2 2.3423(16) . ?
Ru1 P3 2.2408(15) . ?
Ru1 P4 2.3685(16) . ?
P1 C1 1.710(7) . ?
P1 C5 1.714(7) . ?
P2 C5 1.826(6) . ?
P2 C10 1.820(7) . ?
P2 C16 1.831(5) . ?
P3 C22 1.732(6) . ?
P3 C26 1.718(6) . ?
P4 C22 1.836(6) . ?
P4 C31 1.819(6) . ?
P4 C37 1.841(5) . ?
Si1 C1 1.891(8) . ?
Si1 C7 1.853(8) . ?
Si1 C8 1.834(8) . ?
Si1 C9 1.871(8) . ?
Si2 C26 1.884(6) . ?
Si2 C28 1.853(6) . ?
Si2 C29 1.872(7) . ?
Si2 C30 1.859(7) . ?
C1 C2 1.398(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(11) . ?
C3 H3 0.92(7) . ?
C3 C4 1.409(11) . ?
C4 C5 1.405(8) . ?
C4 C6 1.505(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.416(8) . ?
C10 C15 1.375(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.399(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(7) . ?
C16 C21 1.379(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.363(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.412(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(8) . ?
C23 C24 1.387(8) . ?
C23 C27 1.517(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.397(8) . ?
C25 H25 0.92(6) . ?
C25 C26 1.413(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.396(8) . ?
C31 C36 1.394(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.394(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.360(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(8) . ?
C37 C42 1.402(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.405(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 91.77(6) . . ?
P1 Ru1 Cl1 86.11(6) . . ?
P1 Ru1 Cl2 95.38(6) . . ?
P1 Ru1 P2 69.89(6) . . ?
P1 Ru1 P4 170.88(6) . . ?
P2 Ru1 Cl1 91.64(6) . . ?
P2 Ru1 Cl2 164.61(6) . . ?
P2 Ru1 P4 101.00(6) . . ?
P3 Ru1 Cl1 163.33(6) . . ?
P3 Ru1 Cl2 84.45(6) . . ?
P3 Ru1 P1 110.37(6) . . ?
P3 Ru1 P2 96.30(5) . . ?
P3 Ru1 P4 70.32(5) . . ?
P4 Ru1 Cl1 93.81(5) . . ?
P4 Ru1 Cl2 93.74(5) . . ?
C1 P1 Ru1 153.2(2) . . ?
C1 P1 C5 107.6(3) . . ?
C5 P1 Ru1 98.1(2) . . ?
C5 P2 Ru1 93.8(2) . . ?
C5 P2 C16 105.9(3) . . ?
C10 P2 Ru1 126.83(18) . . ?
C10 P2 C5 109.0(3) . . ?
C10 P2 C16 104.3(3) . . ?
C16 P2 Ru1 114.9(2) . . ?
C22 P3 Ru1 100.3(2) . . ?
C26 P3 Ru1 152.6(2) . . ?
C26 P3 C22 107.0(3) . . ?
C22 P4 Ru1 92.81(19) . . ?
C22 P4 C37 113.3(2) . . ?
C31 P4 Ru1 119.27(18) . . ?
C31 P4 C22 106.8(3) . . ?
C31 P4 C37 101.0(3) . . ?
C37 P4 Ru1 123.0(2) . . ?
C7 Si1 C1 108.8(3) . . ?
C7 Si1 C9 110.7(4) . . ?
C8 Si1 C1 108.6(4) . . ?
C8 Si1 C7 109.7(4) . . ?
C8 Si1 C9 110.7(4) . . ?
C9 Si1 C1 108.2(4) . . ?
C28 Si2 C26 112.3(3) . . ?
C28 Si2 C29 108.9(3) . . ?
C28 Si2 C30 107.9(3) . . ?
C29 Si2 C26 108.3(3) . . ?
C30 Si2 C26 107.4(3) . . ?
C30 Si2 C29 112.1(3) . . ?
P1 C1 Si1 121.3(4) . . ?
C2 C1 P1 115.8(6) . . ?
C2 C1 Si1 122.9(5) . . ?
C1 C2 H2 115.9 . . ?
C3 C2 C1 128.1(7) . . ?
C3 C2 H2 115.9 . . ?
C2 C3 H3 117(5) . . ?
C2 C3 C4 126.5(6) . . ?
C4 C3 H3 115(5) . . ?
C3 C4 C6 121.6(6) . . ?
C5 C4 C3 116.5(7) . . ?
C5 C4 C6 121.8(7) . . ?
P1 C5 P2 97.6(3) . . ?
C4 C5 P1 125.5(5) . . ?
C4 C5 P2 136.9(6) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P2 118.9(5) . . ?
C15 C10 P2 123.7(5) . . ?
C15 C10 C11 117.4(6) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.3(7) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.5(7) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 C14 122.1(6) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 P2 122.2(4) . . ?
C21 C16 P2 118.4(4) . . ?
C21 C16 C17 119.2(5) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.5(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(5) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.6 . . ?
C18 C19 C20 118.8(5) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C16 C21 H21 118.9 . . ?
C20 C21 C16 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
P3 C22 P4 96.2(3) . . ?
C23 C22 P3 125.5(4) . . ?
C23 C22 P4 138.2(4) . . ?
C22 C23 C27 122.1(5) . . ?
C24 C23 C22 118.0(5) . . ?
C24 C23 C27 119.9(5) . . ?
C23 C24 H24 117.3 . . ?
C23 C24 C25 125.4(5) . . ?
C25 C24 H24 117.3 . . ?
C24 C25 H25 114(3) . . ?
C24 C25 C26 128.8(6) . . ?
C26 C25 H25 117(3) . . ?
P3 C26 Si2 125.4(3) . . ?
C25 C26 P3 115.2(5) . . ?
C25 C26 Si2 119.3(4) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P4 123.5(4) . . ?
C36 C31 P4 118.6(4) . . ?
C36 C31 C32 117.8(5) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(6) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(6) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 H36 119.5 . . ?
C35 C36 C31 121.1(6) . . ?
C35 C36 H36 119.5 . . ?
C38 C37 P4 119.2(4) . . ?
C38 C37 C42 120.1(5) . . ?
C42 C37 P4 120.7(4) . . ?
C37 C38 H38 120.5 . . ?
C37 C38 C39 119.1(6) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.7(6) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(5) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.8(6) . . ?
C42 C41 H41 120.1 . . ?
C37 C42 H42 120.1 . . ?
C41 C42 C37 119.9(6) . . ?
C41 C42 H42 120.1 . . ?
C44 C43 H43 120.0 . . ?
C44 C43 C48 120.0 . . ?
C48 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C43 C48 H48 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?

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
Ru1 P1 C1 Si1 12.8(8) . . . . ?
Ru1 P1 C1 C2 -164.7(4) . . . . ?
Ru1 P1 C5 P2 -7.2(2) . . . . ?
Ru1 P1 C5 C4 173.5(5) . . . . ?
Ru1 P2 C5 P1 7.0(2) . . . . ?
Ru1 P2 C5 C4 -173.8(6) . . . . ?
Ru1 P2 C10 C11 56.4(5) . . . . ?
Ru1 P2 C10 C15 -120.7(4) . . . . ?
Ru1 P2 C16 C17 -113.8(5) . . . . ?
Ru1 P2 C16 C21 59.9(5) . . . . ?
Ru1 P3 C22 P4 5.2(2) . . . . ?
Ru1 P3 C22 C23 -176.3(5) . . . . ?
Ru1 P3 C26 Si2 0.2(7) . . . . ?
Ru1 P3 C26 C25 176.0(3) . . . . ?
Ru1 P4 C22 P3 -4.9(2) . . . . ?
Ru1 P4 C22 C23 177.0(6) . . . . ?
Ru1 P4 C31 C32 109.7(4) . . . . ?
Ru1 P4 C31 C36 -69.1(4) . . . . ?
Ru1 P4 C37 C38 -15.5(5) . . . . ?
Ru1 P4 C37 C42 164.0(4) . . . . ?
P1 C1 C2 C3 1.7(11) . . . . ?
P2 C10 C11 C12 -177.1(5) . . . . ?
P2 C10 C15 C14 176.1(5) . . . . ?
P2 C16 C17 C18 173.9(5) . . . . ?
P2 C16 C21 C20 -173.5(5) . . . . ?
P3 C22 C23 C24 -3.0(8) . . . . ?
P3 C22 C23 C27 175.9(4) . . . . ?
P4 C22 C23 C24 174.7(5) . . . . ?
P4 C22 C23 C27 -6.4(9) . . . . ?
P4 C31 C32 C33 -178.5(4) . . . . ?
P4 C31 C36 C35 179.6(4) . . . . ?
P4 C37 C38 C39 178.6(4) . . . . ?
P4 C37 C42 C41 -177.7(4) . . . . ?
Si1 C1 C2 C3 -175.7(6) . . . . ?
C1 P1 C5 P2 -179.2(3) . . . . ?
C1 P1 C5 C4 1.4(6) . . . . ?
C1 C2 C3 C4 0.6(13) . . . . ?
C2 C3 C4 C5 -1.7(11) . . . . ?
C2 C3 C4 C6 175.9(7) . . . . ?
C3 C4 C5 P1 0.5(9) . . . . ?
C3 C4 C5 P2 -178.6(6) . . . . ?
C5 P1 C1 Si1 175.1(4) . . . . ?
C5 P1 C1 C2 -2.4(6) . . . . ?
C5 P2 C10 C11 -53.7(5) . . . . ?
C5 P2 C10 C15 129.2(5) . . . . ?
C5 P2 C16 C17 -11.8(6) . . . . ?
C5 P2 C16 C21 161.8(5) . . . . ?
C6 C4 C5 P1 -177.1(5) . . . . ?
C6 C4 C5 P2 3.9(10) . . . . ?
C7 Si1 C1 P1 57.6(5) . . . . ?
C7 Si1 C1 C2 -125.1(6) . . . . ?
C8 Si1 C1 P1 -61.8(5) . . . . ?
C8 Si1 C1 C2 115.5(6) . . . . ?
C9 Si1 C1 P1 177.9(5) . . . . ?
C9 Si1 C1 C2 -4.8(7) . . . . ?
C10 P2 C5 P1 138.2(3) . . . . ?
C10 P2 C5 C4 -42.6(7) . . . . ?
C10 P2 C16 C17 103.1(5) . . . . ?
C10 P2 C16 C21 -83.2(5) . . . . ?
C10 C11 C12 C13 0.5(11) . . . . ?
C11 C10 C15 C14 -1.0(9) . . . . ?
C11 C12 C13 C14 -0.3(11) . . . . ?
C12 C13 C14 C15 -0.5(10) . . . . ?
C13 C14 C15 C10 1.2(9) . . . . ?
C15 C10 C11 C12 0.2(9) . . . . ?
C16 P2 C5 P1 -110.1(3) . . . . ?
C16 P2 C5 C4 69.1(7) . . . . ?
C16 P2 C10 C11 -166.4(5) . . . . ?
C16 P2 C10 C15 16.4(6) . . . . ?
C16 C17 C18 C19 -0.2(10) . . . . ?
C17 C16 C21 C20 0.4(9) . . . . ?
C17 C18 C19 C20 -0.6(10) . . . . ?
C18 C19 C20 C21 1.3(10) . . . . ?
C19 C20 C21 C16 -1.2(9) . . . . ?
C21 C16 C17 C18 0.3(9) . . . . ?
C22 P3 C26 Si2 -175.8(3) . . . . ?
C22 P3 C26 C25 0.0(5) . . . . ?
C22 P4 C31 C32 6.5(5) . . . . ?
C22 P4 C31 C36 -172.3(4) . . . . ?
C22 P4 C37 C38 94.6(5) . . . . ?
C22 P4 C37 C42 -85.9(5) . . . . ?
C22 C23 C24 C25 2.4(9) . . . . ?
C23 C24 C25 C26 -0.6(10) . . . . ?
C24 C25 C26 P3 -0.5(8) . . . . ?
C24 C25 C26 Si2 175.6(5) . . . . ?
C26 P3 C22 P4 -176.7(2) . . . . ?
C26 P3 C22 C23 1.8(6) . . . . ?
C27 C23 C24 C25 -176.5(5) . . . . ?
C28 Si2 C26 P3 -19.6(5) . . . . ?
C28 Si2 C26 C25 164.8(5) . . . . ?
C29 Si2 C26 P3 -139.9(4) . . . . ?
C29 Si2 C26 C25 44.4(5) . . . . ?
C30 Si2 C26 P3 98.9(4) . . . . ?
C30 Si2 C26 C25 -76.7(5) . . . . ?
C31 P4 C22 P3 116.9(3) . . . . ?
C31 P4 C22 C23 -61.2(7) . . . . ?
C31 P4 C37 C38 -151.6(5) . . . . ?
C31 P4 C37 C42 27.9(5) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C32 C31 C36 C35 0.7(8) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C33 C34 C35 C36 1.9(9) . . . . ?
C34 C35 C36 C31 -1.9(9) . . . . ?
C36 C31 C32 C33 0.3(8) . . . . ?
C37 P4 C22 P3 -132.8(3) . . . . ?
C37 P4 C22 C23 49.1(7) . . . . ?
C37 P4 C31 C32 -112.1(5) . . . . ?
C37 P4 C31 C36 69.1(5) . . . . ?
C37 C38 C39 C40 0.1(9) . . . . ?
C38 C37 C42 C41 1.8(9) . . . . ?
C38 C39 C40 C41 -0.2(10) . . . . ?
C39 C40 C41 C42 1.1(9) . . . . ?
C40 C41 C42 C37 -1.9(9) . . . . ?
C42 C37 C38 C39 -0.9(8) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C48 C43 C44 C45 0.0 . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.096
2 0 0 2.192
1 1 0 1.358
0 2 0 1.603
0 4 0 3.207
0 1 1 2.096
0 2 1 2.514
-2 3 1 3.485
-1 4 1 3.760

_platon_squeeze_details          
;
There are solvent accessible voids in this structure.
Although no disordered solvent moelcules could be identified
and modelled, SQUEEZE revealed residual electron denisty
in these voids, probably two half molecules of C6H6.

TITL p21onc_m_a.res in P2(1)/c                                                  
CELL   19.2383   25.4095   10.8916     90.00    105.04     90.00                
SPGR P21/c                                                                      
# Solvent Accessible Volume =       503                                         
# Electrons Found in S.A.V. =        53                                         
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others              
Q101 0.787 0.569 0.753 !       1.36 eA-3                                        
Q102 0.734 0.923 0.145 !       1.28 eA-3                                        
C103 0.087 0.766 0.328 !       1.28 eA-3                                        
C104 0.892 0.242 0.067 !       1.23 eA-3                                        
C105 0.866 0.218 0.716 !       1.13 eA-3                                        
C106 0.092 0.749 0.765 !       1.09 eA-3                                        
C107 0.799 0.274 0.327 !       1.06 eA-3                                        
C108 0.941 0.234 0.806 !       1.06 eA-3                                        
C109 0.924 0.228 0.892 !       1.03 eA-3                                        
C110 0.806 0.279 0.247 !       0.95 eA-3                                        
C111 0.083 0.784 0.015 !       0.94 eA-3                                        
C112 0.128 0.691 0.832 !       0.93 eA-3                                        
Q113 0.426 0.780 0.655 !       0.92 eA-3                                        
C114 0.121 0.786 0.120 !       0.91 eA-3                                        
Q115 0.715 0.961 0.314 !       0.88 eA-3                                        
C116 0.838 0.241 0.666 !       0.87 eA-3                                        
Q117 0.753 0.281 0.098 !       0.87 eA-3                                        
C118 0.863 0.288 0.483 !       0.87 eA-3                                        
C119 0.910 0.313 0.128 !       0.87 eA-3                                        
C120 0.858 0.267 0.127 !       0.87 eA-3                                        
Q121 0.877 0.234 0.155 !       0.87 eA-3                                        
Q122 0.022 0.656 0.420 !       0.86 eA-3                                        
Q123 0.819 0.212 0.161 !       0.86 eA-3                                        
Q124 0.625 0.314 0.813 !       0.85 eA-3                                        
Q125 0.986 0.750 0.223 !       0.85 eA-3                                        
C126 0.096 0.737 0.157 !       0.85 eA-3                                        
C127 0.949 0.266 0.612 !       0.85 eA-3                                        
C128 0.162 0.760 0.950 !       0.84 eA-3                                        
Q129 0.193 0.462 0.260 !       0.84 eA-3                                        
Q130 0.209 0.501 0.357 !       0.84 eA-3                                        
Q131 0.833 0.884 0.443 !       0.84 eA-3                                        
Q132 0.827 0.280 0.012 !       0.84 eA-3                                        
Q133 0.669 0.522 0.733 !       0.83 eA-3                                        
Q134 0.426 0.250 0.030 !       0.83 eA-3                                        
C135 0.957 0.244 0.858 !       0.83 eA-3                                        
C136 0.854 0.259 0.409 !       0.83 eA-3                                        
C137 0.845 0.305 0.274 !       0.82 eA-3                                        
Q138 0.290 0.360 0.421 !       0.82 eA-3                                        
Q139 0.201 0.759 0.419 !       0.81 eA-3                                        
Q140 0.374 0.780 0.691 !       0.81 eA-3                                        
Q141 0.787 0.561 0.111 !       0.81 eA-3                                        
Q142 0.742 0.585 0.403 !       0.79 eA-3                                        
Q143 0.246 0.132 0.441 !       0.79 eA-3                                        
Q144 0.021 0.766 0.453 !       0.79 eA-3                                        
Q145 0.918 0.211 0.232 !       0.79 eA-3                                        
C146 0.160 0.704 0.877 !       0.78 eA-3                                        
Q147 0.305 0.447 0.309 !       0.78 eA-3                                        
Q148 0.254 0.041 0.873 !       0.78 eA-3                                        
Q149 0.161 0.969 0.234 !       0.77 eA-3                                        
Q150 0.796 0.210 0.061 !       0.77 eA-3                                        
Q151 0.671 0.234 0.419 !       0.77 eA-3                                        
Q152 0.767 0.882 0.187 !       0.76 eA-3                                        
Q153 0.736 0.500 0.677 !       0.76 eA-3                                        
C154 0.195 0.789 0.061 !       0.76 eA-3                                        
Q155 0.883 0.546 0.204 !       0.76 eA-3                                        
C156 0.159 0.795 0.108 !       0.76 eA-3                                        
Q157 0.751 0.554 0.461 !       0.75 eA-3                                        
Q158 0.789 0.516 0.339 !       0.75 eA-3                                        
Q159 0.133 0.733 0.269 !       0.75 eA-3                                        
Q160 0.054 0.047 0.111 !       0.75 eA-3                                        
Q161 0.807 0.400 0.697 !       0.75 eA-3                                        
Q162 0.662 0.297 0.894 !       0.74 eA-3                                        
Q163 0.934 0.891 0.284 !       0.74 eA-3                                        
Q164 0.633 0.414 0.904 !       0.73 eA-3                                        
Q165 0.680 0.430 0.608 !       0.73 eA-3                                        
Q166 0.939 0.727 0.033 !       0.73 eA-3                                        
Q167 0.551 0.720 0.018 !       0.73 eA-3                                        
Q168 0.910 0.545 0.611 !       0.72 eA-3                                        
Q169 0.358 0.171 0.348 !       0.72 eA-3                                        
Q170 0.637 0.758 0.052 !       0.72 eA-3                                        
Q171 0.226 0.726 0.017 !       0.72 eA-3                                        
C172 0.905 0.295 0.562 !       0.72 eA-3                                        
Q173 0.805 0.267 0.157 !       0.72 eA-3                                        
Q174 0.019 0.086 0.661 !       0.72 eA-3                                        
Q175 0.691 0.929 0.231 !       0.71 eA-3                                        
Q176 0.864 0.345 0.125 !       0.71 eA-3                                        
Q177 0.324 0.500 0.202 !       0.71 eA-3                                        
Q178 0.582 0.657 0.079 !       0.71 eA-3                                        
C179 0.846 0.257 0.301 !       0.71 eA-3                                        
Q180 0.597 0.485 0.401 !       0.71 eA-3                                        
C181 0.869 0.227 0.487 !       0.70 eA-3                                        
Q182 0.667 0.982 0.144 !       0.70 eA-3                                        
Q183 0.333 0.813 0.750 !       0.70 eA-3                                        
Q184 0.767 0.094 0.348 !       0.70 eA-3                                        
Q185 0.602 0.477-0.005 !       0.70 eA-3                                        
Q186 0.447 0.881 0.890 !       0.70 eA-3                                        
Q187 0.220 0.336 0.298 !       0.70 eA-3                                        
Q188 0.987 0.016 0.394 !       0.70 eA-3                                        
Q189 0.758 0.047 0.346 !       0.70 eA-3                                        
Q190 0.209 0.711 0.924 !       0.70 eA-3                                        
Q191 0.700 0.587 0.466 !       0.70 eA-3                                        
Q192 0.909 0.319 0.356 !       0.69 eA-3                                        
C193 0.083 0.706 0.727 !       0.69 eA-3                                        
Q194 0.337 0.687 0.375 !       0.69 eA-3                                        
Q195 0.568 0.119 0.469 !       0.69 eA-3                                        
Q196 0.924 0.109 0.526 !       0.69 eA-3                                        
Q197 0.243 0.172 0.306 !       0.69 eA-3                                        
Q198 0.268 0.937 0.496 !       0.69 eA-3                                        
Q199 0.295 0.218 0.817 !       0.68 eA-3                                        
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.116 0.750 0.022 257 27 'Probably approximately 0.5 C6H6 '
2 0.883 0.250 0.006 257 27 'Probably approximately 0.5 C6H6 '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
