# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm75
_database_code_depnum_ccdc_archive 'CCDC 1533806'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2017-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 Cl P2 Rh Si2, 3(C4 H8 O)'
_chemical_formula_sum            'C54 H68 Cl O3 P2 Rh Si2'
_chemical_formula_weight         1021.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 P2 Si2 Rh'
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'
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'
Rh Rh -1.1178 0.9187 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.6490(6)
_cell_length_b                   17.2473(4)
_cell_length_c                   13.9539(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.939(3)
_cell_angle_gamma                90
_cell_volume                     4966.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11481
_cell_measurement_temperature    100.46(10)
_cell_measurement_theta_max      28.8140
_cell_measurement_theta_min      2.8030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20468
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.057
_diffrn_reflns_theta_min         2.777
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100.46(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.8993
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   82.00   1.0000   26.1950
omega____ theta____ kappa____ phi______ frames
    -       15.2374   77.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   40.00   1.0000   26.1950
omega____ theta____ kappa____ phi______ frames
    -       15.2374  -77.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
  3 omega   -4.00   71.00   1.0000   26.1950
omega____ theta____ kappa____ phi______ frames
    -       15.2374   38.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega    7.00   50.00   1.0000   26.1950
omega____ theta____ kappa____ phi______ frames
    -       15.2374   57.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   87.00   1.0000   26.1950
omega____ theta____ kappa____ phi______ frames
    -       15.2374  178.0000   60.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -74.00  -44.00   1.0000   26.1950
omega____ theta____ kappa____ phi______ frames
    -      -16.1749  132.0000  -50.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0035014000
_diffrn_orient_matrix_UB_12      0.0352847000
_diffrn_orient_matrix_UB_13      0.0254457000
_diffrn_orient_matrix_UB_21      0.0341906000
_diffrn_orient_matrix_UB_22      0.0032631000
_diffrn_orient_matrix_UB_23      0.0051073000
_diffrn_orient_matrix_UB_31      0.0005495000
_diffrn_orient_matrix_UB_32      0.0208532000
_diffrn_orient_matrix_UB_33      -0.0437503000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5317
_reflns_number_total             5972
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5972
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0341
_refine_ls_restrained_S_all      1.068
_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)+(0.0368P)²+12.4019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O2 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with sigma of 0.05 and
sigma for terminal atoms of 0.1
3. Rigid body (RIGU) restrains
 O2, C26, C27, C28, C29
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Fixed Sof: O2(0.5) C26(0.5) H26A(0.5) H26B(0.5) C27(0.5) H27A(0.5) H27B(0.5)
 C28(0.5) H28A(0.5) H28B(0.5) C29(0.5) H29A(0.5) H29B(0.5)
;
_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
Rh1 Rh 0.5000 0.22885(2) 0.7500 0.01100(7) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 0.08634(4) 0.7500 0.01651(14) Uani 1 2 d S T P . .
P1 P 0.40532(2) 0.22401(3) 0.65217(4) 0.01220(11) Uani 1 1 d . . . . .
Si1 Si 0.45178(3) 0.32914(3) 0.83537(4) 0.01487(12) Uani 1 1 d . . . . .
C0AA C 0.37600(10) 0.31705(12) 0.60699(15) 0.0156(4) Uani 1 1 d . . . . .
C2AA C 0.37055(11) 0.33458(12) 0.50921(16) 0.0194(4) Uani 1 1 d . . . . .
H2AA H 0.3795 0.2965 0.4644 0.023 Uiso 1 1 calc . . . . .
C1AA C 0.35201(12) 0.40817(13) 0.47786(18) 0.0254(5) Uani 1 1 d . . . . .
H1AA H 0.3494 0.4195 0.4127 0.030 Uiso 1 1 calc . . . . .
C4 C 0.33740(12) 0.46465(14) 0.54510(19) 0.0284(5) Uani 1 1 d . . . . .
H4 H 0.3245 0.5138 0.5249 0.034 Uiso 1 1 calc . . . . .
C5 C 0.34214(11) 0.44750(13) 0.64196(19) 0.0245(5) Uani 1 1 d . . . . .
H5 H 0.3318 0.4856 0.6860 0.029 Uiso 1 1 calc . . . . .
C6 C 0.36200(10) 0.37460(12) 0.67571(16) 0.0181(4) Uani 1 1 d . . . . .
C7 C 0.36896(10) 0.35848(12) 0.78100(16) 0.0184(4) Uani 1 1 d . . . . .
H7A H 0.3386 0.3176 0.7956 0.022 Uiso 1 1 calc . . . . .
H7B H 0.3551 0.4046 0.8144 0.022 Uiso 1 1 calc . . . . .
C8 C 0.33376(10) 0.18718(12) 0.71368(15) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.34068(11) 0.13534(12) 0.79011(16) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.3815 0.1168 0.8083 0.023 Uiso 1 1 calc . . . . .
C10 C 0.28660(12) 0.11128(13) 0.83920(18) 0.0247(5) Uani 1 1 d . . . . .
H10 H 0.2914 0.0768 0.8902 0.030 Uiso 1 1 calc . . . . .
C11 C 0.22531(12) 0.13879(13) 0.81205(18) 0.0258(5) Uani 1 1 d . . . . .
H11 H 0.1894 0.1235 0.8458 0.031 Uiso 1 1 calc . . . . .
C12 C 0.21769(11) 0.18873(13) 0.73502(18) 0.0242(5) Uani 1 1 d . . . . .
H12 H 0.1766 0.2059 0.7160 0.029 Uiso 1 1 calc . . . . .
C13 C 0.27131(10) 0.21321(13) 0.68615(16) 0.0198(4) Uani 1 1 d . . . . .
H13 H 0.2660 0.2471 0.6347 0.024 Uiso 1 1 calc . . . . .
C14 C 0.40600(10) 0.16182(11) 0.54517(15) 0.0150(4) Uani 1 1 d . . . . .
C15 C 0.46306(10) 0.12676(12) 0.51620(15) 0.0177(4) Uani 1 1 d . . . . .
H15 H 0.5015 0.1347 0.5515 0.021 Uiso 1 1 calc . . . . .
C16 C 0.46275(11) 0.07990(13) 0.43468(16) 0.0216(5) Uani 1 1 d . . . . .
H16 H 0.5010 0.0571 0.4155 0.026 Uiso 1 1 calc . . . . .
C17 C 0.40546(12) 0.06721(13) 0.38225(16) 0.0239(5) Uani 1 1 d . . . . .
H17 H 0.4054 0.0353 0.3285 0.029 Uiso 1 1 calc . . . . .
C18 C 0.34809(11) 0.10182(13) 0.40954(16) 0.0220(5) Uani 1 1 d . . . . .
H18 H 0.3099 0.0939 0.3737 0.026 Uiso 1 1 calc . . . . .
C19 C 0.34845(11) 0.14849(12) 0.49092(16) 0.0188(4) Uani 1 1 d . . . . .
H19 H 0.3101 0.1712 0.5097 0.023 Uiso 1 1 calc . . . . .
C20 C 0.42844(13) 0.28239(14) 0.95160(17) 0.0263(5) Uani 1 1 d . . . . .
H20A H 0.4067 0.2342 0.9382 0.039 Uiso 1 1 calc . . . . .
H20B H 0.4001 0.3164 0.9849 0.039 Uiso 1 1 calc . . . . .
H20C H 0.4667 0.2728 0.9908 0.039 Uiso 1 1 calc . . . . .
C21 C 0.49012(11) 0.42354(13) 0.87593(18) 0.0234(5) Uani 1 1 d . . . . .
H21A H 0.5236 0.4133 0.9236 0.035 Uiso 1 1 calc . . . . .
H21B H 0.4578 0.4563 0.9027 0.035 Uiso 1 1 calc . . . . .
H21C H 0.5085 0.4491 0.8221 0.035 Uiso 1 1 calc . . . . .
O1 O 0.24638(8) 0.58328(10) 0.42397(13) 0.0304(4) Uani 1 1 d . . . . .
C22 C 0.21212(13) 0.52301(15) 0.3740(2) 0.0320(6) Uani 1 1 d . . . . .
H22A H 0.2227 0.4728 0.4017 0.038 Uiso 1 1 calc . . . . .
H22B H 0.2228 0.5225 0.3068 0.038 Uiso 1 1 calc . . . . .
C23 C 0.14113(13) 0.54145(17) 0.38510(19) 0.0338(6) Uani 1 1 d . . . . .
H23A H 0.1263 0.5253 0.4472 0.041 Uiso 1 1 calc . . . . .
H23B H 0.1143 0.5173 0.3350 0.041 Uiso 1 1 calc . . . . .
C24 C 0.14145(14) 0.62914(18) 0.3754(2) 0.0399(7) Uani 1 1 d . . . . .
H24A H 0.1092 0.6524 0.4154 0.048 Uiso 1 1 calc . . . . .
H24B H 0.1327 0.6445 0.3094 0.048 Uiso 1 1 calc . . . . .
C25 C 0.20999(14) 0.65344(16) 0.4090(2) 0.0412(7) Uani 1 1 d . . . . .
H25A H 0.2298 0.6853 0.3608 0.049 Uiso 1 1 calc . . . . .
H25B H 0.2086 0.6829 0.4681 0.049 Uiso 1 1 calc . . . . .
O2 O 0.4381(2) 0.6961(3) 0.7746(6) 0.101(2) Uani 0.5 1 d . U . A -1
C26 C 0.4860(3) 0.7568(2) 0.7704(7) 0.101(2) Uani 0.5 1 d . U . A -1
H26A H 0.4749 0.7936 0.7199 0.122 Uiso 0.5 1 calc . . . A -1
H26B H 0.4902 0.7842 0.8310 0.122 Uiso 0.5 1 calc . . . A -1
C27 C 0.5419(2) 0.7176(3) 0.7512(7) 0.093(4) Uani 0.5 1 d . U . A -1
H27A H 0.5694 0.7157 0.8089 0.112 Uiso 0.5 1 calc . . . A -1
H27B H 0.5650 0.7456 0.7028 0.112 Uiso 0.5 1 calc . . . A -1
C28 C 0.5286(3) 0.6333(3) 0.7154(7) 0.101(2) Uani 0.5 1 d . U . A -1
H28A H 0.5368 0.6282 0.6477 0.122 Uiso 0.5 1 calc . . . A -1
H28B H 0.5551 0.5961 0.7512 0.122 Uiso 0.5 1 calc . . . A -1
C29 C 0.4655(3) 0.6236(2) 0.7322(6) 0.085(3) Uani 0.5 1 d . U . A -1
H29A H 0.4602 0.5806 0.7761 0.102 Uiso 0.5 1 calc . . . A -1
H29B H 0.4421 0.6113 0.6727 0.102 Uiso 0.5 1 calc . . . A -1


_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
Rh1 Cl1 2.4578(7) . ?
Rh1 P1 2.3478(5) 2_656 ?
Rh1 P1 2.3478(5) . ?
Rh1 Si1 2.3416(6) 2_656 ?
Rh1 Si1 2.3416(6) . ?
P1 C0AA 1.820(2) . ?
P1 C8 1.846(2) . ?
P1 C14 1.839(2) . ?
Si1 C7 1.915(2) . ?
Si1 C20 1.888(2) . ?
Si1 C21 1.889(2) . ?
C0AA C2AA 1.398(3) . ?
C0AA C6 1.417(3) . ?
C2AA H2AA 0.9300 . ?
C2AA C1AA 1.392(3) . ?
C1AA H1AA 0.9300 . ?
C1AA C4 1.393(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C6 C7 1.497(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.395(3) . ?
C8 C13 1.407(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(3) . ?
C14 C19 1.406(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
O1 C22 1.426(3) . ?
O1 C25 1.436(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.513(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.518(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.534(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
O2 C26 1.4432 . ?
O2 C29 1.5013 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.3722 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.5582 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.3428 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?

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
P1 Rh1 Cl1 87.960(13) 2_656 . ?
P1 Rh1 Cl1 87.962(13) . . ?
P1 Rh1 P1 175.92(3) 2_656 . ?
Si1 Rh1 Cl1 137.621(14) . . ?
Si1 Rh1 Cl1 137.621(14) 2_656 . ?
Si1 Rh1 P1 95.198(19) . 2_656 ?
Si1 Rh1 P1 87.820(19) . . ?
Si1 Rh1 P1 87.823(19) 2_656 2_656 ?
Si1 Rh1 P1 95.195(19) 2_656 . ?
Si1 Rh1 Si1 84.76(3) 2_656 . ?
C0AA P1 Rh1 115.51(7) . . ?
C0AA P1 C8 101.67(9) . . ?
C0AA P1 C14 104.16(9) . . ?
C8 P1 Rh1 113.93(7) . . ?
C14 P1 Rh1 117.63(7) . . ?
C14 P1 C8 101.83(9) . . ?
C7 Si1 Rh1 112.52(7) . . ?
C20 Si1 Rh1 104.29(8) . . ?
C20 Si1 C7 101.69(11) . . ?
C20 Si1 C21 103.14(11) . . ?
C21 Si1 Rh1 127.44(8) . . ?
C21 Si1 C7 104.51(10) . . ?
C2AA C0AA P1 122.92(16) . . ?
C2AA C0AA C6 119.83(19) . . ?
C6 C0AA P1 117.15(16) . . ?
C0AA C2AA H2AA 119.5 . . ?
C1AA C2AA C0AA 121.1(2) . . ?
C1AA C2AA H2AA 119.5 . . ?
C2AA C1AA H1AA 120.3 . . ?
C2AA C1AA C4 119.3(2) . . ?
C4 C1AA H1AA 120.3 . . ?
C1AA C4 H4 120.0 . . ?
C5 C4 C1AA 119.9(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.1(2) . . ?
C6 C5 H5 119.0 . . ?
C0AA C6 C7 121.27(19) . . ?
C5 C6 C0AA 117.8(2) . . ?
C5 C6 C7 121.0(2) . . ?
Si1 C7 H7A 107.4 . . ?
Si1 C7 H7B 107.4 . . ?
C6 C7 Si1 119.50(15) . . ?
C6 C7 H7A 107.4 . . ?
C6 C7 H7B 107.4 . . ?
H7A C7 H7B 107.0 . . ?
C9 C8 P1 120.86(16) . . ?
C9 C8 C13 118.8(2) . . ?
C13 C8 P1 120.26(16) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C15 C14 P1 121.16(16) . . ?
C15 C14 C19 118.65(19) . . ?
C19 C14 P1 120.19(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
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 . . ?
C22 O1 C25 107.1(2) . . ?
O1 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
O1 C22 C23 105.2(2) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
C22 C23 H23A 111.5 . . ?
C22 C23 H23B 111.5 . . ?
C22 C23 C24 101.1(2) . . ?
H23A C23 H23B 109.4 . . ?
C24 C23 H23A 111.5 . . ?
C24 C23 H23B 111.5 . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C23 C24 C25 104.6(2) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
O1 C25 C24 106.7(2) . . ?
O1 C25 H25A 110.4 . . ?
O1 C25 H25B 110.4 . . ?
C24 C25 H25A 110.4 . . ?
C24 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
C26 O2 C29 108.7 . . ?
O2 C26 H26A 111.1 . . ?
O2 C26 H26B 111.1 . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 O2 103.4 . . ?
C27 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C26 C27 H27A 109.1 . . ?
C26 C27 H27B 109.1 . . ?
C26 C27 C28 112.5 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C29 C28 C27 102.8 . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
O2 C29 H29A 109.6 . . ?
O2 C29 H29B 109.6 . . ?
C28 C29 O2 110.2 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
H29A C29 H29B 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
Rh1 P1 C0AA C2AA 118.68(17) . . . . ?
Rh1 P1 C0AA C6 -57.63(17) . . . . ?
Rh1 P1 C8 C9 -28.22(19) . . . . ?
Rh1 P1 C8 C13 149.57(15) . . . . ?
Rh1 P1 C14 C15 -8.2(2) . . . . ?
Rh1 P1 C14 C19 171.61(14) . . . . ?
P1 C0AA C2AA C1AA -175.69(18) . . . . ?
P1 C0AA C6 C5 177.27(16) . . . . ?
P1 C0AA C6 C7 -2.0(3) . . . . ?
P1 C8 C9 C10 176.52(17) . . . . ?
P1 C8 C13 C12 -176.85(16) . . . . ?
P1 C14 C15 C16 -179.83(16) . . . . ?
P1 C14 C19 C18 179.76(17) . . . . ?
C0AA P1 C8 C9 -153.16(17) . . . . ?
C0AA P1 C8 C13 24.63(19) . . . . ?
C0AA P1 C14 C15 121.13(17) . . . . ?
C0AA P1 C14 C19 -59.10(19) . . . . ?
C0AA C2AA C1AA C4 -1.3(4) . . . . ?
C0AA C6 C7 Si1 59.9(3) . . . . ?
C2AA C0AA C6 C5 0.8(3) . . . . ?
C2AA C0AA C6 C7 -178.41(19) . . . . ?
C2AA C1AA C4 C5 0.7(4) . . . . ?
C1AA C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C0AA -1.4(3) . . . . ?
C4 C5 C6 C7 177.8(2) . . . . ?
C5 C6 C7 Si1 -119.3(2) . . . . ?
C6 C0AA C2AA C1AA 0.5(3) . . . . ?
C8 P1 C0AA C2AA -117.44(18) . . . . ?
C8 P1 C0AA C6 66.26(17) . . . . ?
C8 P1 C14 C15 -133.44(18) . . . . ?
C8 P1 C14 C19 46.33(19) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C8 C13 C12 1.0(3) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C10 C11 C12 C13 -1.7(3) . . . . ?
C11 C12 C13 C8 0.5(3) . . . . ?
C13 C8 C9 C10 -1.3(3) . . . . ?
C14 P1 C0AA C2AA -11.9(2) . . . . ?
C14 P1 C0AA C6 171.81(16) . . . . ?
C14 P1 C8 C9 99.47(18) . . . . ?
C14 P1 C8 C13 -82.74(18) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C14 C19 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
C19 C14 C15 C16 0.4(3) . . . . ?
O1 C22 C23 C24 38.9(3) . . . . ?
C22 O1 C25 C24 18.1(3) . . . . ?
C22 C23 C24 C25 -26.9(3) . . . . ?
C23 C24 C25 O1 6.7(3) . . . . ?
C25 O1 C22 C23 -36.2(3) . . . . ?
O2 C26 C27 C28 15.4 . . . . ?
C26 O2 C29 C28 8.5 . . . . ?
C26 C27 C28 C29 -10.6 . . . . ?
C27 C28 C29 O2 0.8 . . . . ?
C29 O2 C26 C27 -14.4 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-03-23
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mm104
_database_code_depnum_ccdc_archive 'CCDC 1533808'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2017-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H39 P Si3'
_chemical_formula_sum            'C27 H39 P Si3'
_chemical_formula_weight         478.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H P Si'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   17.5658(11)
_cell_length_b                   15.6412(8)
_cell_length_c                   10.4063(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.735(5)
_cell_angle_gamma                90
_cell_volume                     2849.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3927
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      72.3130
_cell_measurement_theta_min      5.1310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.140
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8637
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         5.053
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -28.00   51.00   1.0000    4.3900
omega____ theta____ kappa____ phi______ frames
    -       36.3926  -57.0000  -30.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega    4.00   69.00   1.0000    4.3900
omega____ theta____ kappa____ phi______ frames
    -       36.3926  -99.0000  -60.0000 65

#__ type_ start__ end____ width___ exp.time_
  3 omega    3.00   73.00   1.0000    4.3900
omega____ theta____ kappa____ phi______ frames
    -       36.3926  -99.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00  106.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
  5 omega   55.00   82.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega   42.00  128.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -180.0000 86

#__ type_ start__ end____ width___ exp.time_
  7 omega   70.00  102.00   1.0000    4.3900
omega____ theta____ kappa____ phi______ frames
    -       36.3926   57.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   68.00   1.0000    4.3900
omega____ theta____ kappa____ phi______ frames
    -       36.3926   57.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   78.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   76.00  177.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 11 omega  112.00  166.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 12 omega   58.00  116.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00   98.00   1.0000   17.5500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega  -28.00   15.00   1.0000    4.3900
omega____ theta____ kappa____ phi______ frames
    -       36.3926  -77.0000   60.0000 43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0593013000
_diffrn_orient_matrix_UB_12      0.0275199000
_diffrn_orient_matrix_UB_13      0.0931782000
_diffrn_orient_matrix_UB_21      -0.0645609000
_diffrn_orient_matrix_UB_22      -0.0141363000
_diffrn_orient_matrix_UB_23      -0.1071845000
_diffrn_orient_matrix_UB_31      -0.0076178000
_diffrn_orient_matrix_UB_32      -0.0935169000
_diffrn_orient_matrix_UB_33      0.0435186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3869
_reflns_number_total             4505
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.461
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.1044
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1096P)²+18.8665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2609
_refine_ls_wR_factor_ref         0.2692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All Si(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 Si1(H1), Si2(H2), Si3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15),
 C21(H21), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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 0.30025(8) 0.50426(9) 0.51566(13) 0.0209(4) Uani 1 1 d . . . . .
Si1 Si 0.13780(11) 0.36425(12) 0.37992(17) 0.0355(5) Uani 1 1 d . . . . .
H1 H 0.1476 0.4197 0.3408 0.043 Uiso 1 1 calc R . . . .
Si2 Si 0.15996(12) 0.67678(14) 0.3076(2) 0.0474(6) Uani 1 1 d . . . . .
H2 H 0.1653 0.7367 0.2824 0.057 Uiso 1 1 calc R . . . .
Si3 Si 0.18795(11) 0.48321(12) 0.83613(17) 0.0343(5) Uani 1 1 d . . . . .
H3 H 0.1841 0.4360 0.7740 0.041 Uiso 1 1 calc R . . . .
C1 C 0.3323(3) 0.4284(4) 0.3970(5) 0.0218(12) Uani 1 1 d . . . . .
C2 C 0.2969(4) 0.3472(4) 0.3858(6) 0.0269(13) Uani 1 1 d . . . . .
C3 C 0.3218(4) 0.2893(4) 0.2938(6) 0.0321(14) Uani 1 1 d . . . . .
H3A H 0.2994 0.2356 0.2852 0.038 Uiso 1 1 calc R . . . .
C4 C 0.3792(4) 0.3115(4) 0.2162(6) 0.0324(15) Uani 1 1 d . . . . .
H4 H 0.3948 0.2725 0.1562 0.039 Uiso 1 1 calc R . . . .
C5 C 0.4132(4) 0.3908(4) 0.2272(5) 0.0282(13) Uani 1 1 d . . . . .
H5 H 0.4513 0.4055 0.1744 0.034 Uiso 1 1 calc R . . . .
C6 C 0.3905(3) 0.4484(4) 0.3173(5) 0.0249(12) Uani 1 1 d . . . . .
H6 H 0.4142 0.5016 0.3252 0.030 Uiso 1 1 calc R . . . .
C7 C 0.2309(4) 0.3236(4) 0.4630(6) 0.0305(14) Uani 1 1 d . . . . .
H7A H 0.2387 0.3483 0.5486 0.037 Uiso 1 1 calc R . . . .
H7B H 0.2286 0.2620 0.4720 0.037 Uiso 1 1 calc R . . . .
C8 C 0.0630(5) 0.3793(8) 0.4939(8) 0.069(3) Uani 1 1 d . . . . .
H8A H 0.0552 0.3265 0.5381 0.104 Uiso 1 1 calc GR . . . .
H8B H 0.0161 0.3964 0.4470 0.104 Uiso 1 1 calc GR . . . .
H8C H 0.0790 0.4227 0.5555 0.104 Uiso 1 1 calc GR . . . .
C9 C 0.1064(5) 0.2887(5) 0.2491(8) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.1471 0.2805 0.1940 0.082 Uiso 1 1 calc GR . . . .
H9B H 0.0626 0.3116 0.1996 0.082 Uiso 1 1 calc GR . . . .
H9C H 0.0934 0.2349 0.2858 0.082 Uiso 1 1 calc GR . . . .
C10 C 0.3478(3) 0.6048(4) 0.4726(5) 0.0236(12) Uani 1 1 d . . . . .
C11 C 0.3177(3) 0.6503(4) 0.3607(6) 0.0265(13) Uani 1 1 d . . . . .
C12 C 0.3516(4) 0.7272(4) 0.3327(6) 0.0292(13) Uani 1 1 d . . . . .
H12 H 0.3330 0.7571 0.2595 0.035 Uiso 1 1 calc R . . . .
C13 C 0.4123(4) 0.7614(4) 0.4100(6) 0.0307(14) Uani 1 1 d . . . . .
H13 H 0.4329 0.8140 0.3898 0.037 Uiso 1 1 calc R . . . .
C14 C 0.4419(4) 0.7164(4) 0.5176(6) 0.0285(13) Uani 1 1 d . . . . .
H14 H 0.4833 0.7378 0.5692 0.034 Uiso 1 1 calc R . . . .
C15 C 0.4091(3) 0.6389(4) 0.5471(5) 0.0238(12) Uani 1 1 d . . . . .
H15 H 0.4289 0.6090 0.6195 0.029 Uiso 1 1 calc R . . . .
C16 C 0.2499(4) 0.6190(4) 0.2759(6) 0.0279(13) Uani 1 1 d . . . . .
H16A H 0.2431 0.5583 0.2906 0.033 Uiso 1 1 calc R . . . .
H16B H 0.2596 0.6267 0.1863 0.033 Uiso 1 1 calc R . . . .
C17 C 0.0774(4) 0.6298(6) 0.2079(9) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.0856 0.6354 0.1182 0.084 Uiso 1 1 calc GR . . . .
H17B H 0.0315 0.6594 0.2252 0.084 Uiso 1 1 calc GR . . . .
H17C H 0.0726 0.5704 0.2290 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.1445(6) 0.6732(8) 0.4819(9) 0.080(3) Uani 1 1 d . . . . .
H18A H 0.1372 0.6151 0.5075 0.120 Uiso 1 1 calc GR . . . .
H18B H 0.1000 0.7061 0.4972 0.120 Uiso 1 1 calc GR . . . .
H18C H 0.1882 0.6967 0.5310 0.120 Uiso 1 1 calc GR . . . .
C19 C 0.3603(3) 0.4716(3) 0.6607(6) 0.0228(12) Uani 1 1 d . . . . .
C20 C 0.3411(3) 0.5009(3) 0.7824(5) 0.0228(12) Uani 1 1 d . . . . .
C21 C 0.3893(4) 0.4767(4) 0.8918(5) 0.0265(13) Uani 1 1 d . . . . .
H21 H 0.3781 0.4959 0.9726 0.032 Uiso 1 1 calc R . . . .
C22 C 0.4522(3) 0.4256(4) 0.8825(6) 0.0292(13) Uani 1 1 d . . . . .
H22 H 0.4829 0.4107 0.9562 0.035 Uiso 1 1 calc R . . . .
C23 C 0.4699(3) 0.3963(4) 0.7632(6) 0.0270(13) Uani 1 1 d . . . . .
H23 H 0.5119 0.3610 0.7562 0.032 Uiso 1 1 calc R . . . .
C24 C 0.4241(3) 0.4201(4) 0.6539(5) 0.0238(12) Uani 1 1 d . . . . .
H24 H 0.4367 0.4010 0.5737 0.029 Uiso 1 1 calc R . . . .
C25 C 0.2711(3) 0.5536(4) 0.8006(5) 0.0268(13) Uani 1 1 d . . . . .
H25A H 0.2576 0.5866 0.7232 0.032 Uiso 1 1 calc R . . . .
H25B H 0.2821 0.5933 0.8714 0.032 Uiso 1 1 calc R . . . .
C26 C 0.0975(5) 0.5459(7) 0.8189(9) 0.063(2) Uani 1 1 d . . . . .
H26A H 0.0991 0.5897 0.8836 0.094 Uiso 1 1 calc GR . . . .
H26B H 0.0550 0.5086 0.8292 0.094 Uiso 1 1 calc GR . . . .
H26C H 0.0918 0.5717 0.7349 0.094 Uiso 1 1 calc GR . . . .
C27 C 0.2026(5) 0.4378(5) 1.0027(7) 0.0448(18) Uani 1 1 d . . . . .
H27A H 0.2484 0.4041 1.0102 0.067 Uiso 1 1 calc GR . . . .
H27B H 0.1598 0.4025 1.0192 0.067 Uiso 1 1 calc GR . . . .
H27C H 0.2071 0.4836 1.0644 0.067 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 1.834(6) . ?
P1 C10 1.853(6) . ?
P1 C19 1.841(6) . ?
Si1 C7 1.896(7) . ?
Si1 C8 1.856(8) . ?
Si1 C9 1.852(8) . ?
Si2 C16 1.872(6) . ?
Si2 C17 1.863(8) . ?
Si2 C18 1.856(10) . ?
Si3 C25 1.890(6) . ?
Si3 C26 1.863(9) . ?
Si3 C27 1.872(7) . ?
C1 C2 1.413(8) . ?
C1 C6 1.404(8) . ?
C2 C3 1.414(9) . ?
C2 C7 1.510(9) . ?
C3 C4 1.386(9) . ?
C4 C5 1.377(9) . ?
C5 C6 1.383(8) . ?
C10 C11 1.429(8) . ?
C10 C15 1.381(8) . ?
C11 C12 1.384(9) . ?
C11 C16 1.506(8) . ?
C12 C13 1.389(9) . ?
C13 C14 1.387(9) . ?
C14 C15 1.387(8) . ?
C19 C20 1.414(8) . ?
C19 C24 1.387(8) . ?
C20 C21 1.413(8) . ?
C20 C25 1.505(8) . ?
C21 C22 1.374(9) . ?
C22 C23 1.382(9) . ?
C23 C24 1.388(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C10 102.5(3) . . ?
C1 P1 C19 100.7(2) . . ?
C19 P1 C10 101.2(3) . . ?
C8 Si1 C7 112.4(3) . . ?
C9 Si1 C7 108.3(3) . . ?
C9 Si1 C8 111.5(5) . . ?
C17 Si2 C16 109.9(3) . . ?
C18 Si2 C16 110.6(4) . . ?
C18 Si2 C17 111.2(5) . . ?
C26 Si3 C25 110.0(4) . . ?
C26 Si3 C27 109.9(4) . . ?
C27 Si3 C25 110.6(3) . . ?
C2 C1 P1 118.6(4) . . ?
C6 C1 P1 122.1(4) . . ?
C6 C1 C2 119.2(5) . . ?
C1 C2 C3 118.2(6) . . ?
C1 C2 C7 121.8(5) . . ?
C3 C2 C7 119.9(5) . . ?
C4 C3 C2 121.0(6) . . ?
C5 C4 C3 120.5(5) . . ?
C4 C5 C6 119.8(6) . . ?
C5 C6 C1 121.3(6) . . ?
C2 C7 Si1 110.3(4) . . ?
C11 C10 P1 118.5(4) . . ?
C15 C10 P1 122.6(4) . . ?
C15 C10 C11 118.9(5) . . ?
C10 C11 C16 122.5(5) . . ?
C12 C11 C10 118.0(6) . . ?
C12 C11 C16 119.5(5) . . ?
C11 C12 C13 122.4(6) . . ?
C14 C13 C12 119.4(6) . . ?
C13 C14 C15 119.1(6) . . ?
C10 C15 C14 122.2(6) . . ?
C11 C16 Si2 112.2(4) . . ?
C20 C19 P1 118.8(4) . . ?
C24 C19 P1 122.1(4) . . ?
C24 C19 C20 119.1(5) . . ?
C19 C20 C25 123.2(5) . . ?
C21 C20 C19 117.6(5) . . ?
C21 C20 C25 119.1(5) . . ?
C22 C21 C20 122.1(5) . . ?
C21 C22 C23 119.8(6) . . ?
C22 C23 C24 119.3(6) . . ?
C19 C24 C23 122.1(5) . . ?
C20 C25 Si3 111.0(4) . . ?

_olex2_date_sample_data_collection 2017-02-15
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_vicky261115
_database_code_depnum_ccdc_archive 'CCDC 1533878'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_date             2015-11-27T16:33:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H72 Cl2 O P2 Rh2 Si6, C4 H10 O'
_chemical_formula_sum            'C58 H82 Cl2 O2 P2 Rh2 Si6'
_chemical_formula_weight         1318.44
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   18.7944(11)
_cell_length_b                   13.7302(8)
_cell_length_c                   23.8886(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.744(3)
_cell_angle_gamma                90
_cell_volume                     6143.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9050
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      29.43
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_T_max  0.995

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_number            240484
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             12549
_reflns_number_gt                10904
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0307P)²+14.0047P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12549
_refine_ls_number_parameters     663
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0849
_refine_ls_wR_factor_gt          0.0763
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Si Si 0.0817 0.0704 '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'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.61076(14) 0.4594(2) 0.11755(11) 0.0178(6) Uani 1 1 d . . .
C2 C 0.56732(15) 0.5400(2) 0.10315(11) 0.0193(6) Uani 1 1 d . . .
H2 H 0.5191 0.5297 0.0891 0.023 Uiso 1 1 calc R . .
C3 C 0.59299(16) 0.6343(2) 0.10891(12) 0.0234(6) Uani 1 1 d . . .
H3 H 0.5631 0.688 0.0979 0.028 Uiso 1 1 calc R . .
C4 C 0.66238(17) 0.6498(2) 0.13071(12) 0.0262(7) Uani 1 1 d . . .
H4 H 0.6801 0.7142 0.136 0.031 Uiso 1 1 calc R . .
C5 C 0.70596(16) 0.5710(3) 0.14475(12) 0.0277(7) Uani 1 1 d . . .
H5 H 0.7536 0.5826 0.1597 0.033 Uiso 1 1 calc R . .
C6 C 0.68266(15) 0.4753(2) 0.13782(11) 0.0224(6) Uani 1 1 d . . .
C7 C 0.73413(15) 0.3930(3) 0.15050(14) 0.0293(7) Uani 1 1 d . . .
H7A H 0.7803 0.4204 0.1661 0.035 Uiso 1 1 calc R . .
H7B H 0.7425 0.3597 0.1149 0.035 Uiso 1 1 calc R . .
C8 C 0.78192(17) 0.2176(3) 0.22232(16) 0.0408(9) Uani 1 1 d . . .
H8A H 0.8174 0.2535 0.2465 0.061 Uiso 1 1 calc R . .
H8B H 0.8034 0.1958 0.1885 0.061 Uiso 1 1 calc R . .
H8C H 0.7656 0.1608 0.2426 0.061 Uiso 1 1 calc R . .
C9 C 0.68755(19) 0.3682(3) 0.26722(14) 0.0401(9) Uani 1 1 d . . .
H9A H 0.6786 0.3221 0.2972 0.06 Uiso 1 1 calc R . .
H9B H 0.6461 0.4109 0.2599 0.06 Uiso 1 1 calc R . .
H9C H 0.7297 0.4075 0.2788 0.06 Uiso 1 1 calc R . .
C10 C 0.58731(14) 0.3085(2) 0.03418(11) 0.0165(5) Uani 1 1 d . . .
C11 C 0.58570(15) 0.2123(2) 0.01407(12) 0.0202(6) Uani 1 1 d . . .
C12 C 0.59410(17) 0.1974(2) -0.04274(12) 0.0250(6) Uani 1 1 d . . .
H12 H 0.5937 0.1327 -0.0568 0.03 Uiso 1 1 calc R . .
C13 C 0.60298(16) 0.2737(2) -0.07940(12) 0.0241(6) Uani 1 1 d . . .
H13 H 0.6074 0.2613 -0.1181 0.029 Uiso 1 1 calc R . .
C14 C 0.60534(14) 0.3679(2) -0.05939(11) 0.0199(6) Uani 1 1 d . . .
H14 H 0.6119 0.4207 -0.0841 0.024 Uiso 1 1 calc R . .
C15 C 0.59803(14) 0.3851(2) -0.00285(11) 0.0188(6) Uani 1 1 d . . .
H15 H 0.6003 0.45 0.0109 0.023 Uiso 1 1 calc R . .
C16 C 0.58141(18) 0.1252(2) 0.05216(12) 0.0261(7) Uani 1 1 d . . .
H16A H 0.5868 0.0643 0.0307 0.031 Uiso 1 1 calc R . .
H16B H 0.5346 0.1236 0.0683 0.031 Uiso 1 1 calc R . .
C17 C 0.73618(18) 0.1782(3) 0.07376(15) 0.0370(8) Uani 1 1 d . . .
H17A H 0.778 0.1832 0.101 0.055 Uiso 1 1 calc R . .
H17B H 0.726 0.242 0.0566 0.055 Uiso 1 1 calc R . .
H17C H 0.7459 0.131 0.0445 0.055 Uiso 1 1 calc R . .
C18 C 0.6888(2) 0.0177(3) 0.14166(16) 0.0404(9) Uani 1 1 d . . .
H18A H 0.7062 -0.0234 0.1122 0.061 Uiso 1 1 calc R . .
H18B H 0.6493 -0.0153 0.1582 0.061 Uiso 1 1 calc R . .
H18C H 0.7276 0.0296 0.1708 0.061 Uiso 1 1 calc R . .
C19 C 0.47532(14) 0.3617(2) 0.10314(11) 0.0150(5) Uani 1 1 d . . .
C20 C 0.43968(14) 0.3803(2) 0.15176(11) 0.0157(5) Uani 1 1 d . . .
C21 C 0.47604(14) 0.3833(2) 0.21051(11) 0.0180(6) Uani 1 1 d . . .
H21A H 0.5276 0.3726 0.2073 0.022 Uiso 1 1 calc R . .
H21B H 0.4585 0.3267 0.231 0.022 Uiso 1 1 calc R . .
C22 C 0.37707(18) 0.5482(3) 0.25233(16) 0.0360(8) Uani 1 1 d . . .
H22A H 0.3423 0.4985 0.2611 0.054 Uiso 1 1 calc R . .
H22B H 0.3649 0.5732 0.2143 0.054 Uiso 1 1 calc R . .
H22C H 0.3761 0.6018 0.2794 0.054 Uiso 1 1 calc R . .
C23 C 0.5321(2) 0.5894(3) 0.24092(16) 0.0396(9) Uani 1 1 d . . .
H23A H 0.534 0.639 0.2705 0.059 Uiso 1 1 calc R . .
H23B H 0.5172 0.6196 0.2047 0.059 Uiso 1 1 calc R . .
H23C H 0.5795 0.5603 0.2393 0.059 Uiso 1 1 calc R . .
C24 C 0.53821(15) 0.2729(2) 0.35080(11) 0.0196(6) Uani 1 1 d . . .
H24A H 0.4906 0.2431 0.3421 0.024 Uiso 1 1 calc R . .
H24B H 0.5609 0.2772 0.3149 0.024 Uiso 1 1 calc R . .
C25 C 0.58207(15) 0.2016(2) 0.38813(11) 0.0177(6) Uani 1 1 d . . .
C26 C 0.56300(14) 0.1034(2) 0.39497(11) 0.0164(5) Uani 1 1 d . . .
C27 C 0.48473(15) -0.0763(2) 0.37969(11) 0.0177(5) Uani 1 1 d . . .
C28 C 0.52440(15) -0.1457(2) 0.35197(12) 0.0210(6) Uani 1 1 d . . .
C29 C 0.55822(16) -0.1212(2) 0.29897(12) 0.0239(6) Uani 1 1 d . . .
H29A H 0.582 -0.1793 0.2846 0.029 Uiso 1 1 calc R . .
H29B H 0.5944 -0.0694 0.3063 0.029 Uiso 1 1 calc R . .
C30 C 0.32805(17) 0.2160(3) 0.26229(15) 0.0325(8) Uani 1 1 d . . .
H30A H 0.3391 0.25 0.228 0.049 Uiso 1 1 calc R . .
H30B H 0.3532 0.2475 0.295 0.049 Uiso 1 1 calc R . .
H30C H 0.2765 0.2185 0.2657 0.049 Uiso 1 1 calc R . .
C31 C 0.31107(18) 0.0338(3) 0.19188(13) 0.0373(9) Uani 1 1 d . . .
H31A H 0.2666 0.0696 0.1825 0.056 Uiso 1 1 calc R . .
H31B H 0.3003 -0.0352 0.1973 0.056 Uiso 1 1 calc R . .
H31C H 0.3423 0.0405 0.1612 0.056 Uiso 1 1 calc R . .
C32 C 0.31967(14) 0.0231(2) 0.32109(11) 0.0199(6) Uani 1 1 d . . .
H32A H 0.2672 0.0173 0.3141 0.024 Uiso 1 1 calc R . .
H32B H 0.3398 -0.0433 0.3258 0.024 Uiso 1 1 calc R . .
C33 C 0.33747(15) 0.0807(2) 0.37357(12) 0.0198(6) Uani 1 1 d . . .
C34 C 0.40884(14) 0.0997(2) 0.39402(11) 0.0174(5) Uani 1 1 d . . .
C35 C 0.42267(15) 0.1521(2) 0.44378(12) 0.0206(6) Uani 1 1 d . . .
H35 H 0.4707 0.1632 0.458 0.025 Uiso 1 1 calc R . .
C36 C 0.36736(17) 0.1882(2) 0.47294(13) 0.0273(7) Uani 1 1 d . . .
H36 H 0.3773 0.2231 0.507 0.033 Uiso 1 1 calc R . .
C37 C 0.29758(17) 0.1726(3) 0.45169(14) 0.0296(7) Uani 1 1 d . . .
H37 H 0.2594 0.1983 0.4708 0.036 Uiso 1 1 calc R . .
C38 C 0.28326(16) 0.1199(2) 0.40276(13) 0.0257(7) Uani 1 1 d . . .
H38 H 0.235 0.1101 0.3887 0.031 Uiso 1 1 calc R . .
C39 C 0.40863(18) -0.1658(2) 0.25201(14) 0.0301(7) Uani 1 1 d . . .
H39A H 0.3684 -0.1481 0.2252 0.045 Uiso 1 1 calc R . .
H39B H 0.3935 -0.1632 0.2903 0.045 Uiso 1 1 calc R . .
H39C H 0.4246 -0.2319 0.244 0.045 Uiso 1 1 calc R . .
C40 C 0.5092(2) -0.0957(3) 0.17188(13) 0.0360(8) Uani 1 1 d . . .
H40A H 0.5245 -0.1632 0.1671 0.054 Uiso 1 1 calc R . .
H40B H 0.5484 -0.0515 0.1647 0.054 Uiso 1 1 calc R . .
H40C H 0.4679 -0.0817 0.1454 0.054 Uiso 1 1 calc R . .
C41 C 0.52579(18) -0.2410(2) 0.37202(13) 0.0277(7) Uani 1 1 d . . .
H41 H 0.5539 -0.2881 0.3548 0.033 Uiso 1 1 calc R . .
C42 C 0.48737(19) -0.2689(2) 0.41633(13) 0.0304(7) Uani 1 1 d . . .
H42 H 0.4884 -0.3348 0.4285 0.036 Uiso 1 1 calc R . .
C43 C 0.44770(18) -0.2011(2) 0.44274(13) 0.0274(7) Uani 1 1 d . . .
H43 H 0.4209 -0.2201 0.4729 0.033 Uiso 1 1 calc R . .
C44 C 0.44723(16) -0.1053(2) 0.42499(12) 0.0218(6) Uani 1 1 d . . .
H44 H 0.4209 -0.0583 0.4439 0.026 Uiso 1 1 calc R . .
C45 C 0.60715(15) 0.0428(2) 0.43014(11) 0.0198(6) Uani 1 1 d . . .
H45 H 0.5941 -0.0234 0.4347 0.024 Uiso 1 1 calc R . .
C46 C 0.66935(15) 0.0778(2) 0.45821(12) 0.0234(6) Uani 1 1 d . . .
H46 H 0.6986 0.036 0.482 0.028 Uiso 1 1 calc R . .
C47 C 0.68841(15) 0.1737(2) 0.45128(12) 0.0246(6) Uani 1 1 d . . .
H47 H 0.731 0.1983 0.4705 0.029 Uiso 1 1 calc R . .
C48 C 0.64587(15) 0.2342(2) 0.41656(12) 0.0221(6) Uani 1 1 d . . .
H48 H 0.6603 0.2998 0.4118 0.027 Uiso 1 1 calc R . .
C49 C 0.4646(3) 0.4037(3) 0.43337(16) 0.0472(10) Uani 1 1 d . . .
H49A H 0.458 0.4712 0.4453 0.071 Uiso 1 1 calc R . .
H49B H 0.4868 0.3659 0.465 0.071 Uiso 1 1 calc R . .
H49C H 0.4182 0.3753 0.4209 0.071 Uiso 1 1 calc R . .
C50 C 0.6047(2) 0.4746(3) 0.3955(2) 0.0485(10) Uani 1 1 d . . .
H50A H 0.6395 0.466 0.3675 0.073 Uiso 1 1 calc R . .
H50B H 0.6258 0.4525 0.4322 0.073 Uiso 1 1 calc R . .
H50C H 0.5919 0.5436 0.3977 0.073 Uiso 1 1 calc R . .
C51 C 0.36533(14) 0.3919(2) 0.14506(12) 0.0179(6) Uani 1 1 d . . .
H51 H 0.3403 0.403 0.1774 0.022 Uiso 1 1 calc R . .
C52 C 0.32694(15) 0.3877(2) 0.09291(12) 0.0195(6) Uani 1 1 d . . .
H52 H 0.2765 0.3952 0.0899 0.023 Uiso 1 1 calc R . .
C53 C 0.36277(15) 0.3726(2) 0.04555(12) 0.0197(6) Uani 1 1 d . . .
H53 H 0.3373 0.3711 0.0095 0.024 Uiso 1 1 calc R . .
C54 C 0.43613(14) 0.3598(2) 0.05076(11) 0.0174(5) Uani 1 1 d . . .
H54 H 0.4604 0.3494 0.0179 0.021 Uiso 1 1 calc R . .
C55 C 0.8062(3) 0.8945(5) -0.0647(2) 0.0789(17) Uani 1 1 d . . .
H55A H 0.8394 0.8678 -0.0348 0.118 Uiso 1 1 calc R . .
H55B H 0.8331 0.9191 -0.0952 0.118 Uiso 1 1 calc R . .
H55C H 0.7734 0.8432 -0.0792 0.118 Uiso 1 1 calc R . .
C56 C 0.7655(3) 0.9741(4) -0.04227(19) 0.0618(13) Uani 1 1 d . . .
H56A H 0.7986 1.0233 -0.0245 0.074 Uiso 1 1 calc R . .
H56B H 0.7357 1.006 -0.0731 0.074 Uiso 1 1 calc R . .
C58 C 0.6557(2) 0.8955(3) -0.02520(17) 0.0444(9) Uani 1 1 d . . .
H58A H 0.666 0.8425 -0.0514 0.053 Uiso 1 1 calc R . .
H58B H 0.6272 0.946 -0.0465 0.053 Uiso 1 1 calc R . .
C59 C 0.6148(2) 0.8563(3) 0.02116(19) 0.0506(10) Uani 1 1 d . . .
H59A H 0.6424 0.8042 0.0408 0.076 Uiso 1 1 calc R . .
H59B H 0.569 0.8303 0.0053 0.076 Uiso 1 1 calc R . .
H59C H 0.6065 0.9087 0.0477 0.076 Uiso 1 1 calc R . .
Si1 Si 0.70346(4) 0.29941(7) 0.20170(4) 0.02573(19) Uani 1 1 d . . .
Si2 Si 0.65672(5) 0.13640(7) 0.11071(4) 0.02587(19) Uani 1 1 d . . .
Si3 Si 0.35756(4) 0.08499(6) 0.25870(3) 0.02021(17) Uani 1 1 d . . .
Si4 Si 0.48427(4) -0.07766(6) 0.24550(3) 0.02131(17) Uani 1 1 d . . .
Si5 Si 0.52302(5) 0.40151(6) 0.37474(3) 0.02288(17) Uani 1 1 d . . .
Si6 Si 0.46742(4) 0.49391(6) 0.25651(3) 0.01917(16) Uani 1 1 d . . .
P1 P 0.57229(4) 0.33698(5) 0.10757(3) 0.01468(14) Uani 1 1 d . . .
P2 P 0.48262(4) 0.05124(5) 0.35667(3) 0.01405(14) Uani 1 1 d . . .
Cl1 Cl 0.61472(3) 0.11976(5) 0.25500(3) 0.01996(14) Uani 1 1 d . . .
Cl2 Cl 0.47176(3) 0.14510(5) 0.17000(3) 0.01872(14) Uani 1 1 d . . .
Rh1 Rh 0.597530(11) 0.224343(17) 0.173666(8) 0.01612(6) Uani 1 1 d . . .
Rh2 Rh 0.480054(11) 0.085441(16) 0.264728(8) 0.01462(6) Uani 1 1 d . . .
O1 O 0.72006(18) 0.9359(3) -0.00098(13) 0.0677(10) Uani 1 1 d . . .
O2 O 0.48263(15) 0.45567(18) 0.32070(9) 0.0375(6) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.401(4) . ?
C1 C6 1.414(4) . ?
C1 P1 1.837(3) . ?
C2 C3 1.385(4) . ?
C2 H2 0.95 . ?
C3 C4 1.380(4) . ?
C3 H3 0.95 . ?
C4 C5 1.382(5) . ?
C4 H4 0.95 . ?
C5 C6 1.390(5) . ?
C5 H5 0.95 . ?
C6 C7 1.502(4) . ?
C7 Si1 1.896(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 Si1 1.887(3) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 Si1 1.873(4) . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C15 1.399(4) . ?
C10 C11 1.405(4) . ?
C10 P1 1.840(3) . ?
C11 C12 1.394(4) . ?
C11 C16 1.510(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.95 . ?
C13 C14 1.377(4) . ?
C13 H13 0.95 . ?
C14 C15 1.389(4) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
C16 Si2 1.912(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 Si2 1.886(3) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 Si2 1.868(3) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C54 1.399(4) . ?
C19 C20 1.411(4) . ?
C19 P1 1.848(3) . ?
C20 C51 1.402(4) . ?
C20 C21 1.510(4) . ?
C21 Si6 1.889(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 Si6 1.850(3) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 Si6 1.847(3) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.520(4) . ?
C24 Si5 1.885(3) . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?
C25 C48 1.402(4) . ?
C25 C26 1.408(4) . ?
C26 C45 1.404(4) . ?
C26 P2 1.845(3) . ?
C27 C44 1.397(4) . ?
C27 C28 1.409(4) . ?
C27 P2 1.835(3) . ?
C28 C41 1.393(4) . ?
C28 C29 1.501(4) . ?
C29 Si4 1.904(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 Si3 1.886(3) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Si3 1.891(3) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.497(4) . ?
C32 Si3 1.904(3) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C33 C38 1.389(4) . ?
C33 C34 1.413(4) . ?
C34 C35 1.395(4) . ?
C34 P2 1.835(3) . ?
C35 C36 1.390(4) . ?
C35 H35 0.95 . ?
C36 C37 1.383(5) . ?
C36 H36 0.95 . ?
C37 C38 1.382(5) . ?
C37 H37 0.95 . ?
C38 H38 0.95 . ?
C39 Si4 1.883(3) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 Si4 1.874(3) . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.384(5) . ?
C41 H41 0.95 . ?
C42 C43 1.378(5) . ?
C42 H42 0.95 . ?
C43 C44 1.381(4) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 C46 1.385(4) . ?
C45 H45 0.95 . ?
C46 C47 1.379(5) . ?
C46 H46 0.95 . ?
C47 C48 1.381(4) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C49 Si5 1.850(4) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 Si5 1.867(4) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.388(4) . ?
C51 H51 0.95 . ?
C52 C53 1.379(4) . ?
C52 H52 0.95 . ?
C53 C54 1.385(4) . ?
C53 H53 0.95 . ?
C54 H54 0.95 . ?
C55 C56 1.462(7) . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 O1 1.454(6) . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C58 O1 1.411(5) . ?
C58 C59 1.499(6) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
Si1 Rh1 2.2922(8) . ?
Si2 Rh1 2.2879(9) . ?
Si3 Rh2 2.2948(8) . ?
Si4 Rh2 2.2887(9) . ?
Si5 O2 1.623(2) . ?
Si6 O2 1.624(2) . ?
P1 Rh1 2.2330(7) . ?
P2 Rh2 2.2425(7) . ?
Cl1 Rh1 2.4161(7) . ?
Cl1 Rh2 2.6037(7) . ?
Cl2 Rh2 2.3994(7) . ?
Cl2 Rh1 2.5970(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
C2 C1 C6 118.8(3) . . ?
C2 C1 P1 118.4(2) . . ?
C6 C1 P1 122.7(2) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 119.7(3) . . ?
C1 C6 C7 122.2(3) . . ?
C6 C7 Si1 114.5(2) . . ?
C6 C7 H7A 108.6 . . ?
Si1 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
Si1 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.4(2) . . ?
C15 C10 P1 119.0(2) . . ?
C11 C10 P1 121.6(2) . . ?
C12 C11 C10 118.0(3) . . ?
C12 C11 C16 119.1(3) . . ?
C10 C11 C16 122.7(3) . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C11 C16 Si2 107.7(2) . . ?
C11 C16 H16A 110.2 . . ?
Si2 C16 H16A 110.2 . . ?
C11 C16 H16B 110.2 . . ?
Si2 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C54 C19 C20 119.3(2) . . ?
C54 C19 P1 119.4(2) . . ?
C20 C19 P1 121.3(2) . . ?
C51 C20 C19 117.6(2) . . ?
C51 C20 C21 118.2(2) . . ?
C19 C20 C21 124.1(2) . . ?
C20 C21 Si6 120.6(2) . . ?
C20 C21 H21A 107.2 . . ?
Si6 C21 H21A 107.2 . . ?
C20 C21 H21B 107.2 . . ?
Si6 C21 H21B 107.2 . . ?
H21A C21 H21B 106.8 . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 H23A 109.5 . . ?
Si6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Si5 120.9(2) . . ?
C25 C24 H24A 107.1 . . ?
Si5 C24 H24A 107.1 . . ?
C25 C24 H24B 107.1 . . ?
Si5 C24 H24B 107.1 . . ?
H24A C24 H24B 106.8 . . ?
C48 C25 C26 117.7(3) . . ?
C48 C25 C24 118.7(3) . . ?
C26 C25 C24 123.6(2) . . ?
C45 C26 C25 119.6(3) . . ?
C45 C26 P2 119.1(2) . . ?
C25 C26 P2 121.3(2) . . ?
C44 C27 C28 119.4(3) . . ?
C44 C27 P2 120.3(2) . . ?
C28 C27 P2 120.3(2) . . ?
C41 C28 C27 118.0(3) . . ?
C41 C28 C29 120.2(3) . . ?
C27 C28 C29 121.5(3) . . ?
C28 C29 Si4 107.4(2) . . ?
C28 C29 H29A 110.2 . . ?
Si4 C29 H29A 110.2 . . ?
C28 C29 H29B 110.2 . . ?
Si4 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 Si3 110.3(2) . . ?
C33 C32 H32A 109.6 . . ?
Si3 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
Si3 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C38 C33 C34 118.0(3) . . ?
C38 C33 C32 120.2(3) . . ?
C34 C33 C32 121.8(2) . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 P2 120.4(2) . . ?
C33 C34 P2 120.0(2) . . ?
C36 C35 C34 121.1(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.1(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C33 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C33 C38 H38 119.1 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C28 121.8(3) . . ?
C42 C41 H41 119.1 . . ?
C28 C41 H41 119.1 . . ?
C43 C42 C41 120.0(3) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C27 121.2(3) . . ?
C43 C44 H44 119.4 . . ?
C27 C44 H44 119.4 . . ?
C46 C45 C26 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C26 C45 H45 119.4 . . ?
C47 C46 C45 119.4(3) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 C48 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C25 121.9(3) . . ?
C47 C48 H48 119 . . ?
C25 C48 H48 119 . . ?
Si5 C49 H49A 109.5 . . ?
Si5 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si5 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si5 C50 H50A 109.5 . . ?
Si5 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si5 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C20 122.5(3) . . ?
C52 C51 H51 118.8 . . ?
C20 C51 H51 118.8 . . ?
C53 C52 C51 119.3(3) . . ?
C53 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
C52 C53 C54 119.7(3) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C19 121.6(3) . . ?
C53 C54 H54 119.2 . . ?
C19 C54 H54 119.2 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O1 C56 C55 109.5(5) . . ?
O1 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O1 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O1 C58 C59 108.2(3) . . ?
O1 C58 H58A 110.1 . . ?
C59 C58 H58A 110.1 . . ?
O1 C58 H58B 110.1 . . ?
C59 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C9 Si1 C8 104.92(18) . . ?
C9 Si1 C7 105.98(17) . . ?
C8 Si1 C7 107.42(14) . . ?
C9 Si1 Rh1 106.03(11) . . ?
C8 Si1 Rh1 116.72(13) . . ?
C7 Si1 Rh1 114.78(10) . . ?
C18 Si2 C17 102.05(16) . . ?
C18 Si2 C16 114.45(17) . . ?
C17 Si2 C16 104.43(15) . . ?
C18 Si2 Rh1 111.00(12) . . ?
C17 Si2 Rh1 126.45(13) . . ?
C16 Si2 Rh1 98.78(10) . . ?
C30 Si3 C31 106.01(17) . . ?
C30 Si3 C32 105.04(14) . . ?
C31 Si3 C32 108.56(14) . . ?
C30 Si3 Rh2 106.96(11) . . ?
C31 Si3 Rh2 116.44(11) . . ?
C32 Si3 Rh2 112.97(9) . . ?
C40 Si4 C39 104.01(16) . . ?
C40 Si4 C29 111.26(16) . . ?
C39 Si4 C29 104.90(15) . . ?
C40 Si4 Rh2 109.45(12) . . ?
C39 Si4 Rh2 124.99(11) . . ?
C29 Si4 Rh2 101.99(10) . . ?
O2 Si5 C49 109.09(18) . . ?
O2 Si5 C50 106.59(17) . . ?
C49 Si5 C50 108.5(2) . . ?
O2 Si5 C24 105.11(12) . . ?
C49 Si5 C24 111.05(16) . . ?
C50 Si5 C24 116.23(16) . . ?
O2 Si6 C23 110.65(17) . . ?
O2 Si6 C22 105.69(16) . . ?
C23 Si6 C22 108.63(18) . . ?
O2 Si6 C21 105.82(12) . . ?
C23 Si6 C21 111.33(14) . . ?
C22 Si6 C21 114.53(14) . . ?
C1 P1 C10 103.19(13) . . ?
C1 P1 C19 102.40(13) . . ?
C10 P1 C19 102.28(12) . . ?
C1 P1 Rh1 118.91(9) . . ?
C10 P1 Rh1 119.09(9) . . ?
C19 P1 Rh1 108.58(9) . . ?
C34 P2 C27 101.44(13) . . ?
C34 P2 C26 103.83(13) . . ?
C27 P2 C26 103.02(13) . . ?
C34 P2 Rh2 116.40(9) . . ?
C27 P2 Rh2 119.45(9) . . ?
C26 P2 Rh2 110.79(9) . . ?
Rh1 Cl1 Rh2 96.49(2) . . ?
Rh2 Cl2 Rh1 97.08(2) . . ?
P1 Rh1 Si2 89.26(3) . . ?
P1 Rh1 Si1 91.36(3) . . ?
Si2 Rh1 Si1 88.37(4) . . ?
P1 Rh1 Cl1 170.66(3) . . ?
Si2 Rh1 Cl1 100.08(3) . . ?
Si1 Rh1 Cl1 88.69(3) . . ?
P1 Rh1 Cl2 97.29(2) . . ?
Si2 Rh1 Cl2 104.33(3) . . ?
Si1 Rh1 Cl2 164.66(3) . . ?
Cl1 Rh1 Cl2 80.73(2) . . ?
P2 Rh2 Si4 89.62(3) . . ?
P2 Rh2 Si3 90.07(3) . . ?
Si4 Rh2 Si3 92.06(3) . . ?
P2 Rh2 Cl2 171.71(3) . . ?
Si4 Rh2 Cl2 98.36(3) . . ?
Si3 Rh2 Cl2 87.43(3) . . ?
P2 Rh2 Cl1 100.54(2) . . ?
Si4 Rh2 Cl1 96.26(3) . . ?
Si3 Rh2 Cl1 166.52(3) . . ?
Cl2 Rh2 Cl1 80.90(2) . . ?
C58 O1 C56 113.3(3) . . ?
Si5 O2 Si6 159.01(18) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_mm69
_database_code_depnum_ccdc_archive 'CCDC 1533807'
_audit_update_record             
;
2017-02-21 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;
_audit_creation_date             2016-03-12
_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         'C48 H58 Cl2 P2 Rh2 Si4, 2(C6 H6)'
_chemical_formula_sum            'C60 H70 Cl2 P2 Rh2 Si4'
_chemical_formula_weight         1242.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H30 P2 Si4 Rh2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   11.74490(13)
_cell_length_b                   21.9235(2)
_cell_length_c                   12.01200(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.2606(12)
_cell_angle_gamma                90
_cell_volume                     2937.21(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6869
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      72.5980
_cell_measurement_theta_min      3.9580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11269
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.654
_diffrn_reflns_theta_min         3.963
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0769
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   45.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926 -125.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926 -125.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   39.00   96.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   77.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
  4 omega   22.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   38.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega   56.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926   57.0000   90.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega  -29.00   52.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       36.8926  -38.0000  150.0000 81

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   94.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00   84.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   46.00  103.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00   89.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 12 omega   60.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   62.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 14 omega  100.00  127.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  164.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  150.0000 83

#__ type_ start__ end____ width___ exp.time_
 16 omega  106.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000   90.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0092460000
_diffrn_orient_matrix_UB_12      0.0700859000
_diffrn_orient_matrix_UB_13      0.0065601000
_diffrn_orient_matrix_UB_21      -0.1186113000
_diffrn_orient_matrix_UB_22      0.0051182000
_diffrn_orient_matrix_UB_23      -0.1015710000
_diffrn_orient_matrix_UB_31      -0.0702388000
_diffrn_orient_matrix_UB_32      0.0006408000
_diffrn_orient_matrix_UB_33      0.0887932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5259
_reflns_number_total             5700
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.009
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.021
_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)+(0.0436P)²+0.9865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C)
;
_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
Rh1 Rh 0.44478(2) 0.53729(2) 0.85475(2) 0.01239(6) Uani 1 1 d . . . . .
Cl1 Cl 0.63040(4) 0.53428(2) 1.01514(4) 0.01875(11) Uani 1 1 d . . . . .
P1 P 0.28203(4) 0.53024(2) 0.70110(4) 0.01293(11) Uani 1 1 d . . . . .
Si1 Si 0.37914(5) 0.63264(3) 0.88051(5) 0.01899(12) Uani 1 1 d . . . . .
Si2 Si 0.55219(5) 0.56504(3) 0.73267(5) 0.01656(12) Uani 1 1 d . . . . .
C0AA C 0.4194(3) 0.70218(12) 0.8090(3) 0.0372(6) Uani 1 1 d . . . . .
H0AA H 0.5032 0.7109 0.8436 0.056 Uiso 1 1 calc GR . . . .
H0AB H 0.3730 0.7363 0.8202 0.056 Uiso 1 1 calc GR . . . .
H0AC H 0.4024 0.6948 0.7266 0.056 Uiso 1 1 calc GR . . . .
C1 C 0.15015(19) 0.52970(10) 0.75026(19) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.07483(19) 0.47900(11) 0.73331(19) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.0858 0.4467 0.6876 0.024 Uiso 1 1 calc R . . . .
C3 C -0.0166(2) 0.47623(12) 0.7841(2) 0.0259(5) Uani 1 1 d . . . . .
H3 H -0.0675 0.4427 0.7713 0.031 Uiso 1 1 calc R . . . .
C4 C -0.0307(2) 0.52407(13) 0.8539(2) 0.0287(5) Uani 1 1 d . . . . .
H4 H -0.0902 0.5222 0.8897 0.034 Uiso 1 1 calc R . . . .
C5 C 0.0436(2) 0.57469(12) 0.8708(2) 0.0256(5) Uani 1 1 d . . . . .
H5 H 0.0330 0.6063 0.9183 0.031 Uiso 1 1 calc R . . . .
C6 C 0.13392(18) 0.57942(11) 0.81817(18) 0.0196(4) Uani 1 1 d . . . . .
C7 C 0.2079(2) 0.63618(10) 0.8309(2) 0.0225(4) Uani 1 1 d . . . . .
H7A H 0.1857 0.6625 0.8857 0.027 Uiso 1 1 calc R . . . .
H7B H 0.1827 0.6567 0.7556 0.027 Uiso 1 1 calc R . . . .
C8 C 0.25018(18) 0.58588(9) 0.58255(17) 0.0163(4) Uani 1 1 d . . . . .
C9 C 0.13539(19) 0.61162(10) 0.53763(18) 0.0192(4) Uani 1 1 d . . . . .
H9 H 0.0748 0.5993 0.5674 0.023 Uiso 1 1 calc R . . . .
C10 C 0.1111(2) 0.65522(11) 0.4492(2) 0.0248(5) Uani 1 1 d . . . . .
H10 H 0.0348 0.6719 0.4196 0.030 Uiso 1 1 calc R . . . .
C11 C 0.2023(2) 0.67361(11) 0.4056(2) 0.0271(5) Uani 1 1 d . . . . .
H11 H 0.1876 0.7035 0.3479 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3149(2) 0.64751(11) 0.4479(2) 0.0246(5) Uani 1 1 d . . . . .
H12 H 0.3747 0.6600 0.4174 0.029 Uiso 1 1 calc R . . . .
C13 C 0.34140(19) 0.60268(10) 0.53568(18) 0.0174(4) Uani 1 1 d . . . . .
C14 C 0.45993(18) 0.57082(10) 0.57154(18) 0.0187(4) Uani 1 1 d . . . . .
H14A H 0.5096 0.5908 0.5314 0.022 Uiso 1 1 calc R . . . .
H14B H 0.4461 0.5296 0.5411 0.022 Uiso 1 1 calc R . . . .
C15 C 0.27785(19) 0.45783(9) 0.62438(19) 0.0163(4) Uani 1 1 d . . . . .
C16 C 0.35457(19) 0.41095(10) 0.68089(19) 0.0194(4) Uani 1 1 d . . . . .
H16 H 0.4073 0.4170 0.7560 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3525(2) 0.35508(10) 0.6252(2) 0.0227(4) Uani 1 1 d . . . . .
H17 H 0.4043 0.3240 0.6627 0.027 Uiso 1 1 calc R . . . .
C18 C 0.2728(2) 0.34575(11) 0.5133(2) 0.0242(5) Uani 1 1 d . . . . .
H18 H 0.2706 0.3083 0.4763 0.029 Uiso 1 1 calc R . . . .
C19 C 0.1969(2) 0.39223(11) 0.45721(19) 0.0234(5) Uani 1 1 d . . . . .
H19 H 0.1434 0.3859 0.3826 0.028 Uiso 1 1 calc R . . . .
C20 C 0.20006(19) 0.44830(10) 0.51148(19) 0.0189(4) Uani 1 1 d . . . . .
H20 H 0.1501 0.4797 0.4724 0.023 Uiso 1 1 calc R . . . .
C21 C 0.4300(2) 0.64775(13) 1.0423(2) 0.0349(6) Uani 1 1 d . . . . .
H21A H 0.4022 0.6156 1.0816 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.3978 0.6860 1.0574 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.5160 0.6494 1.0708 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.6571(2) 0.63205(11) 0.7730(2) 0.0266(5) Uani 1 1 d . . . . .
H22A H 0.6214 0.6666 0.7257 0.040 Uiso 1 1 calc GR . . . .
H22B H 0.7313 0.6220 0.7595 0.040 Uiso 1 1 calc GR . . . .
H22C H 0.6723 0.6418 0.8542 0.040 Uiso 1 1 calc GR . . . .
C23 C 0.64625(19) 0.49458(11) 0.73615(19) 0.0227(4) Uani 1 1 d . . . . .
H23A H 0.6975 0.4876 0.8148 0.034 Uiso 1 1 calc GR . . . .
H23B H 0.6943 0.5004 0.6855 0.034 Uiso 1 1 calc GR . . . .
H23C H 0.5947 0.4600 0.7100 0.034 Uiso 1 1 calc GR . . . .
C24 C 0.1862(2) 0.32808(12) 0.8432(2) 0.0334(6) Uani 1 1 d . . . . .
H24 H 0.2442 0.3563 0.8396 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1236(3) 0.33650(12) 0.9216(2) 0.0359(6) Uani 1 1 d . . . . .
H25 H 0.1388 0.3704 0.9706 0.043 Uiso 1 1 calc R . . . .
C26 C 0.0382(2) 0.29432(14) 0.9273(2) 0.0353(6) Uani 1 1 d . . . . .
H26 H -0.0038 0.2997 0.9806 0.042 Uiso 1 1 calc R . . . .
C27 C 0.0152(2) 0.24445(12) 0.8544(2) 0.0317(5) Uani 1 1 d . . . . .
H27 H -0.0422 0.2162 0.8589 0.038 Uiso 1 1 calc R . . . .
C28 C 0.0767(2) 0.23594(11) 0.7745(2) 0.0303(5) Uani 1 1 d . . . . .
H28 H 0.0600 0.2024 0.7246 0.036 Uiso 1 1 calc R . . . .
C29 C 0.1631(2) 0.27767(12) 0.7694(2) 0.0324(6) Uani 1 1 d . . . . .
H29 H 0.2057 0.2720 0.7167 0.039 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
Rh1 Cl1 2.5592(5) 3_667 ?
Rh1 Cl1 2.4159(5) . ?
Rh1 P1 2.2076(5) . ?
Rh1 Si1 2.2825(6) . ?
Rh1 Si2 2.2960(6) . ?
Cl1 Rh1 2.5591(5) 3_667 ?
P1 C1 1.822(2) . ?
P1 C8 1.823(2) . ?
P1 C15 1.829(2) . ?
Si1 C0AA 1.882(3) . ?
Si1 C7 1.912(2) . ?
Si1 C21 1.875(3) . ?
Si2 C14 1.903(2) . ?
Si2 C22 1.881(2) . ?
Si2 C23 1.892(2) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C1 C2 1.395(3) . ?
C1 C6 1.410(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C6 C7 1.498(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.404(3) . ?
C8 C13 1.407(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.390(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.403(3) . ?
C13 C14 1.495(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.395(3) . ?
C15 C20 1.393(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 C25 1.377(4) . ?
C24 C29 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.373(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(4) . ?
C29 H29 0.9300 . ?

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 Rh1 Cl1 83.920(17) . 3_667 ?
P1 Rh1 Cl1 173.421(19) . . ?
P1 Rh1 Cl1 95.370(18) . 3_667 ?
P1 Rh1 Si1 86.37(2) . . ?
P1 Rh1 Si2 89.407(19) . . ?
Si1 Rh1 Cl1 106.44(2) . 3_667 ?
Si1 Rh1 Cl1 100.11(2) . . ?
Si1 Rh1 Si2 96.91(2) . . ?
Si2 Rh1 Cl1 156.39(2) . 3_667 ?
Si2 Rh1 Cl1 88.710(19) . . ?
Rh1 Cl1 Rh1 96.080(17) . 3_667 ?
C1 P1 Rh1 109.32(7) . . ?
C1 P1 C8 105.68(10) . . ?
C1 P1 C15 105.44(10) . . ?
C8 P1 Rh1 121.22(7) . . ?
C8 P1 C15 102.75(9) . . ?
C15 P1 Rh1 111.20(7) . . ?
C0AA Si1 Rh1 122.43(9) . . ?
C0AA Si1 C7 102.41(12) . . ?
C7 Si1 Rh1 111.22(7) . . ?
C21 Si1 Rh1 106.91(9) . . ?
C21 Si1 C0AA 106.64(14) . . ?
C21 Si1 C7 106.15(11) . . ?
C14 Si2 Rh1 114.55(7) . . ?
C22 Si2 Rh1 119.31(8) . . ?
C22 Si2 C14 109.15(10) . . ?
C22 Si2 C23 107.51(11) . . ?
C23 Si2 Rh1 101.73(7) . . ?
C23 Si2 C14 102.66(10) . . ?
Si1 C0AA H0AA 109.5 . . ?
Si1 C0AA H0AB 109.5 . . ?
Si1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C2 C1 P1 121.49(17) . . ?
C2 C1 C6 120.4(2) . . ?
C6 C1 P1 117.72(16) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 121.49(19) . . ?
C5 C6 C1 117.6(2) . . ?
C5 C6 C7 120.9(2) . . ?
Si1 C7 H7A 107.0 . . ?
Si1 C7 H7B 107.0 . . ?
C6 C7 Si1 121.19(16) . . ?
C6 C7 H7A 107.0 . . ?
C6 C7 H7B 107.0 . . ?
H7A C7 H7B 106.8 . . ?
C9 C8 P1 120.43(16) . . ?
C9 C8 C13 120.08(19) . . ?
C13 C8 P1 119.49(16) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(2) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.1 . . ?
C11 C12 C13 121.8(2) . . ?
C13 C12 H12 119.1 . . ?
C8 C13 C14 121.31(19) . . ?
C12 C13 C8 117.8(2) . . ?
C12 C13 C14 120.72(19) . . ?
Si2 C14 H14A 107.2 . . ?
Si2 C14 H14B 107.2 . . ?
C13 C14 Si2 120.40(15) . . ?
C13 C14 H14A 107.2 . . ?
C13 C14 H14B 107.2 . . ?
H14A C14 H14B 106.9 . . ?
C16 C15 P1 118.89(16) . . ?
C20 C15 P1 121.78(16) . . ?
C20 C15 C16 119.3(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
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 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C29 120.3(2) . . ?
C29 C24 H24 119.9 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.8(2) . . ?
C28 C29 H29 120.1 . . ?

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
Rh1 P1 C1 C2 -115.65(17) . . . . ?
Rh1 P1 C1 C6 57.15(17) . . . . ?
Rh1 P1 C8 C9 -133.37(15) . . . . ?
Rh1 P1 C8 C13 47.02(19) . . . . ?
Rh1 P1 C15 C16 15.10(19) . . . . ?
Rh1 P1 C15 C20 -165.07(15) . . . . ?
P1 C1 C2 C3 171.84(17) . . . . ?
P1 C1 C6 C5 -170.41(16) . . . . ?
P1 C1 C6 C7 11.4(3) . . . . ?
P1 C8 C9 C10 178.37(17) . . . . ?
P1 C8 C13 C12 -177.38(17) . . . . ?
P1 C8 C13 C14 7.0(3) . . . . ?
P1 C15 C16 C17 179.30(16) . . . . ?
P1 C15 C20 C19 -178.19(16) . . . . ?
C1 P1 C8 C9 -8.5(2) . . . . ?
C1 P1 C8 C13 171.90(17) . . . . ?
C1 P1 C15 C16 -103.28(18) . . . . ?
C1 P1 C15 C20 76.55(19) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C6 C7 Si1 -52.8(3) . . . . ?
C2 C1 C6 C5 2.5(3) . . . . ?
C2 C1 C6 C7 -175.7(2) . . . . ?
C2 C3 C4 C5 1.5(4) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C1 -2.3(3) . . . . ?
C4 C5 C6 C7 175.9(2) . . . . ?
C5 C6 C7 Si1 129.13(19) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C8 P1 C1 C2 112.38(18) . . . . ?
C8 P1 C1 C6 -74.83(18) . . . . ?
C8 P1 C15 C16 146.23(17) . . . . ?
C8 P1 C15 C20 -33.9(2) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C13 C14 Si2 -54.8(3) . . . . ?
C9 C8 C13 C12 3.0(3) . . . . ?
C9 C8 C13 C14 -172.6(2) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 C8 -1.7(3) . . . . ?
C11 C12 C13 C14 173.9(2) . . . . ?
C12 C13 C14 Si2 129.7(2) . . . . ?
C13 C8 C9 C10 -2.0(3) . . . . ?
C15 P1 C1 C2 4.0(2) . . . . ?
C15 P1 C1 C6 176.78(16) . . . . ?
C15 P1 C8 C9 101.83(18) . . . . ?
C15 P1 C8 C13 -77.78(18) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C15 C20 C19 1.6(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C15 -1.6(3) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C24 C29 C28 0.2(4) . . . . ?
C25 C26 C27 C28 -0.2(4) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C27 C28 C29 C24 -0.9(4) . . . . ?
C29 C24 C25 C26 0.5(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-03-09
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Benzene'
_chemical_properties_physical    ', Air-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vm1-sq
_database_code_depnum_ccdc_archive 'CCDC 1533794'
_audit_update_record             
;
2017-02-20 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

_audit_creation_date             2017-02-20T13:32:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C54 H72 Cl2 Ir2 O P2 Si6'
_chemical_formula_sum            'C54 H72 Cl2 Ir2 O P2 Si6'
_chemical_formula_weight         1422.89

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.7427(3)
_cell_length_b                   24.3307(5)
_cell_length_c                   20.5811(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.626(2)
_cell_angle_gamma                90
_cell_volume                     6784.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    34474
_cell_measurement_theta_min      3.4049
_cell_measurement_theta_max      29.5919

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.4239
_exptl_crystal_size_mid          0.3442
_exptl_crystal_size_min          0.1979
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             2824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
12 12 -23 0.0916
18 -13 -4 0.1084
-18 14 3 0.1077
-12 -12 23 0.1536
-2 33 -5 0.1417
7 14 22 0.1412
-7 15 -22 0.1786
-7 -15 -22 0.1808
-4 -29 -13 0.1832
7 -16 21 0.2008
-18 -13 6 0.1431
17 -6 7 0.1187
7 26 -17 0.1232
15 -9 -19 0.0725
-16 13 16 0.1019


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.182
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_T_max  0.559

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.0133833
_diffrn_orient_matrix_ub_12      -0.0159208
_diffrn_orient_matrix_ub_13      -0.0260072
_diffrn_orient_matrix_ub_21      -0.0458469
_diffrn_orient_matrix_ub_22      -0.0140237
_diffrn_orient_matrix_ub_23      -0.0033911
_diffrn_orient_matrix_ub_31      -0.0214505
_diffrn_orient_matrix_ub_32      0.0199895
_diffrn_orient_matrix_ub_33      -0.0230915
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_number            105030
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.405
_diffrn_reflns_theta_max         29.592
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.914
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.914
_reflns_Friedel_coverage         0
_reflns_number_total             17415
_reflns_number_gt                13930
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#


_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;C26 C27 Si3 C49 C50 and C26p C27p Si3p C49p C50p are disordered 
over two sites with occupancies 0.50:0.50.

The anisotropic ellipsoids of the atoms disordered  were 
elongated, so the SIMU/DELU restraints and EADP constraint 
commands in the SHELXL2014 software were used.


 Disordered benzene solvent molecule was not modelled and 
the disordered density was taken into account using 
the SQUEEZE/PLATON procedure, SQUEEZE,C26 C27 Si3 C49 C50 and C26p C27p Si3p C49p C50p are disordered  over two sites with occupancies 0.50:0.50.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0212P)²+22.5597P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17415
_refine_ls_number_parameters     615
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.123

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Ir Ir -1.4442 7.9887 '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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6033(3) -0.02374(18) 0.1530(2) 0.0303(9) Uani 1 1 d . . . . .
C2 C 0.6320(3) -0.07098(19) 0.1913(2) 0.0380(10) Uani 1 1 d . . . . .
C3 C 0.5571(4) -0.1041(2) 0.2086(3) 0.0537(14) Uani 1 1 d . . . . .
H3 H 0.574785 -0.135628 0.235213 0.064 Uiso 1 1 calc R U . . .
C4 C 0.4588(4) -0.0926(2) 0.1881(3) 0.0555(15) Uani 1 1 d . . . . .
H4 H 0.409757 -0.116622 0.199523 0.067 Uiso 1 1 calc R U . . .
C5 C 0.4315(4) -0.0462(2) 0.1512(2) 0.0464(12) Uani 1 1 d . . . . .
H5 H 0.363614 -0.037581 0.138073 0.056 Uiso 1 1 calc R U . . .
C6 C 0.5035(3) -0.0123(2) 0.1333(2) 0.0364(10) Uani 1 1 d . . . . .
H6 H 0.484422 0.019292 0.107084 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6228(3) 0.08181(16) 0.0929(2) 0.0269(8) Uani 1 1 d . . . . .
C8 C 0.6032(3) 0.09058(17) 0.0254(2) 0.0295(9) Uani 1 1 d . . . . .
H8 H 0.621591 0.063123 -0.003018 0.035 Uiso 1 1 calc R U . . .
C9 C 0.5578(3) 0.13812(19) -0.0020(3) 0.0392(11) Uani 1 1 d . . . . .
H9 H 0.545508 0.143097 -0.04844 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5308(4) 0.1779(2) 0.0391(3) 0.0472(13) Uani 1 1 d . . . . .
H10 H 0.500948 0.211044 0.021269 0.057 Uiso 1 1 calc R U . . .
C11 C 0.5473(3) 0.1695(2) 0.1058(3) 0.0472(13) Uani 1 1 d . . . . .
H11 H 0.526687 0.19694 0.133337 0.057 Uiso 1 1 calc R U . . .
C12 C 0.5931(3) 0.12251(19) 0.1349(2) 0.0353(10) Uani 1 1 d . . . . .
C13 C 0.7226(3) -0.01216(16) 0.05194(19) 0.0244(8) Uani 1 1 d . . . . .
C14 C 0.8089(3) -0.00009(17) 0.02550(19) 0.0267(8) Uani 1 1 d . . . . .
C15 C 0.8212(3) -0.0266(2) -0.0323(2) 0.0354(10) Uani 1 1 d . . . . .
H15 H 0.878395 -0.018804 -0.051014 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7534(3) -0.0639(2) -0.0637(2) 0.0392(11) Uani 1 1 d . . . . .
H16 H 0.764372 -0.081143 -0.103244 0.047 Uiso 1 1 calc R U . . .
C17 C 0.6703(3) -0.07612(18) -0.0380(2) 0.0346(10) Uani 1 1 d . . . . .
H17 H 0.623559 -0.101802 -0.059348 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6555(3) -0.05045(16) 0.0197(2) 0.0291(9) Uani 1 1 d . . . . .
H18 H 0.598162 -0.059132 0.037862 0.035 Uiso 1 1 calc R U . . .
C19 C 0.7378(4) -0.08511(18) 0.2151(2) 0.0405(11) Uani 1 1 d . . . . .
H19A H 0.746068 -0.116337 0.232341 0.049 Uiso 1 1 d R U . . .
H19B H 0.765216 -0.093617 0.181651 0.049 Uiso 1 1 d R U . . .
C20 C 0.8899(3) 0.03592(18) 0.0598(2) 0.0284(9) Uani 1 1 d . . . . .
H20A H 0.865796 0.074092 0.06214 0.034 Uiso 1 1 calc R U . . .
H20B H 0.945995 0.036111 0.035242 0.034 Uiso 1 1 calc R U . . .
C21 C 0.6134(3) 0.1181(2) 0.2089(2) 0.0453(12) Uani 1 1 d . . . . .
H21A H 0.65615 0.082343 0.231416 0.054 Uiso 1 1 d R U . A .
H21B H 0.66895 0.143943 0.229115 0.054 Uiso 1 1 d R U . . .
C22 C 0.7321(5) -0.0100(3) 0.3305(3) 0.0647(17) Uani 1 1 d . . . . .
H22A H 0.76879 0.01607 0.361608 0.097 Uiso 1 1 calc R U . . .
H22B H 0.719059 -0.043564 0.353989 0.097 Uiso 1 1 calc R U . . .
H22C H 0.669406 0.006502 0.310045 0.097 Uiso 1 1 calc R U . . .
C23 C 0.9268(4) -0.0562(2) 0.3108(3) 0.0576(16) Uani 1 1 d . . . . .
H23A H 0.960283 -0.027968 0.340407 0.086 Uiso 1 1 calc R U . . .
H23B H 0.969281 -0.067089 0.279184 0.086 Uiso 1 1 calc R U . . .
H23C H 0.913041 -0.08824 0.336546 0.086 Uiso 1 1 calc R U . . .
C24 C 1.0616(3) 0.0264(2) 0.1837(2) 0.0452(12) Uani 1 1 d . . . . .
H24A H 1.068068 0.066477 0.186239 0.068 Uiso 1 1 calc R U . . .
H24B H 1.107315 0.011681 0.156236 0.068 Uiso 1 1 calc R U . . .
H24C H 1.077339 0.010733 0.228093 0.068 Uiso 1 1 calc R U . . .
C25 C 0.9381(4) -0.0679(2) 0.1332(3) 0.0452(12) Uani 1 1 d . . . . .
H25A H 0.989105 -0.075835 0.106473 0.068 Uiso 1 1 calc R U . . .
H25B H 0.874168 -0.08126 0.110359 0.068 Uiso 1 1 calc R U . . .
H25C H 0.954634 -0.086407 0.175939 0.068 Uiso 1 1 calc R U . . .
C28 C 0.9543(4) 0.17217(19) 0.4169(2) 0.0392(11) Uani 1 1 d . . . . .
C29 C 0.8658(4) 0.1435(2) 0.4176(2) 0.0498(13) Uani 1 1 d . . . . .
C30 C 0.8676(6) 0.1010(3) 0.4641(3) 0.074(2) Uani 1 1 d . . . . .
H30 H 0.809114 0.080512 0.465537 0.089 Uiso 1 1 calc R U . . .
C31 C 0.9526(7) 0.0883(3) 0.5078(3) 0.090(3) Uani 1 1 d . . . . .
H31 H 0.951712 0.059378 0.538739 0.108 Uiso 1 1 calc R U . . .
C32 C 1.0369(6) 0.1168(3) 0.5067(3) 0.080(2) Uani 1 1 d . . . . .
H32 H 1.09505 0.108046 0.536813 0.096 Uiso 1 1 calc R U . . .
C33 C 1.0382(4) 0.1588(2) 0.4616(3) 0.0549(14) Uani 1 1 d . . . . .
H33 H 1.097383 0.178867 0.461133 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8934(3) 0.28293(18) 0.3814(2) 0.0315(9) Uani 1 1 d . . . . .
C35 C 0.8664(3) 0.32865(18) 0.3406(2) 0.0325(9) Uani 1 1 d . . . . .
C36 C 0.8138(3) 0.37089(19) 0.3646(2) 0.0374(10) Uani 1 1 d . . . . .
H36 H 0.793168 0.401513 0.337072 0.045 Uiso 1 1 calc R U . . .
C37 C 0.7907(4) 0.3693(2) 0.4275(3) 0.0470(12) Uani 1 1 d . . . . .
H37 H 0.755725 0.398962 0.442934 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8183(4) 0.3251(2) 0.4677(2) 0.0481(13) Uani 1 1 d . . . . .
H38 H 0.802741 0.324067 0.510944 0.058 Uiso 1 1 calc R U . . .
C39 C 0.8689(4) 0.2821(2) 0.4450(2) 0.0421(11) Uani 1 1 d . . . . .
H39 H 0.887463 0.251352 0.47288 0.05 Uiso 1 1 calc R U . . .
C40 C 1.0905(3) 0.24990(19) 0.3746(2) 0.0390(11) Uani 1 1 d . . . . .
C41 C 1.1660(4) 0.2275(2) 0.3439(3) 0.0551(14) Uani 1 1 d . . . . .
C42 C 1.2607(4) 0.2504(3) 0.3615(4) 0.086(2) Uani 1 1 d . . . . .
H42 H 1.313166 0.236401 0.341571 0.104 Uiso 1 1 calc R U . . .
C43 C 1.2799(5) 0.2924(3) 0.4067(4) 0.093(3) Uani 1 1 d . . . . .
H43 H 1.344473 0.307578 0.416314 0.112 Uiso 1 1 calc R U . . .
C44 C 1.2068(4) 0.3126(3) 0.4378(4) 0.0688(19) Uani 1 1 d . . . . .
H44 H 1.220692 0.340698 0.470121 0.083 Uiso 1 1 calc R U . . .
C45 C 1.1123(4) 0.2915(2) 0.4215(3) 0.0475(12) Uani 1 1 d . . . . .
H45 H 1.061207 0.305566 0.442676 0.057 Uiso 1 1 calc R U . . .
C46 C 0.7733(4) 0.1523(2) 0.3694(2) 0.0516(14) Uani 1 1 d . . . . .
H46A H 0.764298 0.119028 0.33985 0.062 Uiso 1 1 d R U . A .
H46B H 0.770908 0.186428 0.34005 0.077 Uiso 1 1 d R U . . .
C47 C 0.8916(4) 0.33370(18) 0.2728(2) 0.0372(10) Uani 1 1 d . . . . .
H47A H 0.958964 0.330814 0.263318 0.045 Uiso 1 1 d R U . . .
H47B H 0.858964 0.360814 0.242718 0.045 Uiso 1 1 d R U . . .
C48 C 1.1476(4) 0.1848(2) 0.2905(3) 0.0576(16) Uani 1 1 d . . . . .
H48A H 1.121608 0.15073 0.307687 0.069 Uiso 1 1 calc R U . . .
H48B H 1.209904 0.175769 0.274693 0.069 Uiso 1 1 calc R U . . .
Si3 Si 0.5072(4) 0.1410(3) 0.2522(3) 0.0557(10) Uani 0.489(5) 1 d . U P A 1
Si4 Si 0.6366(4) 0.1692(3) 0.3895(3) 0.0557(10) Uani 0.489(5) 1 d . U P A 1
C26 C 0.4096(13) 0.0892(9) 0.2404(10) 0.103(2) Uani 0.489(5) 1 d . U P A 1
H26A H 0.356432 0.10048 0.26382 0.154 Uiso 0.489(5) 1 calc R U P A 1
H26B H 0.436516 0.05385 0.257667 0.154 Uiso 0.489(5) 1 calc R U P A 1
H26C H 0.383581 0.085598 0.193249 0.154 Uiso 0.489(5) 1 calc R U P A 1
C27 C 0.4522(13) 0.2091(8) 0.2378(10) 0.103(2) Uani 0.489(5) 1 d . U P A 1
H27A H 0.405167 0.21514 0.26803 0.154 Uiso 0.489(5) 1 calc R U P A 1
H27B H 0.417735 0.211581 0.192231 0.154 Uiso 0.489(5) 1 calc R U P A 1
H27C H 0.504185 0.237022 0.245503 0.154 Uiso 0.489(5) 1 calc R U P A 1
C49 C 0.6082(12) 0.2421(8) 0.3920(10) 0.103(2) Uani 0.489(5) 1 d . U P A 1
H49A H 0.538275 0.246844 0.39507 0.154 Uiso 0.489(5) 1 calc R U P A 1
H49B H 0.621951 0.259872 0.351739 0.154 Uiso 0.489(5) 1 calc R U P A 1
H49C H 0.648986 0.258942 0.430443 0.154 Uiso 0.489(5) 1 calc R U P A 1
C50 C 0.6137(12) 0.1398(8) 0.4646(9) 0.103(2) Uani 0.489(5) 1 d . U P A 1
H50A H 0.612771 0.09965 0.460838 0.154 Uiso 0.489(5) 1 calc R U P A 1
H50B H 0.549712 0.152632 0.473791 0.154 Uiso 0.489(5) 1 calc R U P A 1
H50C H 0.665873 0.150917 0.500693 0.154 Uiso 0.489(5) 1 calc R U P A 1
Si3P Si 0.5194(4) 0.1205(2) 0.2666(3) 0.0557(10) Uani 0.511(5) 1 d . U P A 2
Si4P Si 0.6594(4) 0.1486(2) 0.4001(3) 0.0557(10) Uani 0.511(5) 1 d . U P A 2
C26P C 0.4474(12) 0.0612(8) 0.2660(10) 0.103(2) Uani 0.511(5) 1 d . U P A 2
H26D H 0.485083 0.03278 0.293038 0.154 Uiso 0.511(5) 1 calc R U P A 2
H26E H 0.429263 0.047872 0.220643 0.154 Uiso 0.511(5) 1 calc R U P A 2
H26F H 0.387427 0.069745 0.283935 0.154 Uiso 0.511(5) 1 calc R U P A 2
C27P C 0.4215(12) 0.1773(8) 0.2329(9) 0.103(2) Uani 0.511(5) 1 d . U P A 2
H27D H 0.455385 0.209384 0.218667 0.154 Uiso 0.511(5) 1 calc R U P A 2
H27E H 0.384954 0.18807 0.267912 0.154 Uiso 0.511(5) 1 calc R U P A 2
H27F H 0.375391 0.16252 0.19547 0.154 Uiso 0.511(5) 1 calc R U P A 2
C49P C 0.6366(12) 0.2147(8) 0.4379(10) 0.103(2) Uani 0.511(5) 1 d . U P A 2
H49D H 0.68199 0.218791 0.479735 0.154 Uiso 0.511(5) 1 calc R U P A 2
H49E H 0.568396 0.215815 0.446044 0.154 Uiso 0.511(5) 1 calc R U P A 2
H49F H 0.647303 0.244674 0.408123 0.154 Uiso 0.511(5) 1 calc R U P A 2
C50P C 0.6384(12) 0.0950(8) 0.4599(9) 0.103(2) Uani 0.511(5) 1 d . U P A 2
H50D H 0.678696 0.10295 0.502773 0.154 Uiso 0.511(5) 1 calc R U P A 2
H50E H 0.656754 0.059065 0.444234 0.154 Uiso 0.511(5) 1 calc R U P A 2
H50F H 0.568466 0.094677 0.464303 0.154 Uiso 0.511(5) 1 calc R U P A 2
C51 C 0.8424(6) 0.2937(2) 0.1289(2) 0.0668(19) Uani 1 1 d . . . . .
H51A H 0.813373 0.330289 0.119883 0.1 Uiso 1 1 calc R U . . .
H51B H 0.804495 0.266753 0.099649 0.1 Uiso 1 1 calc R U . . .
H51C H 0.91091 0.294069 0.121303 0.1 Uiso 1 1 calc R U . . .
C52 C 0.7040(4) 0.2730(2) 0.2226(3) 0.0545(14) Uani 1 1 d . . . . .
H52A H 0.695692 0.263007 0.267494 0.082 Uiso 1 1 calc R U . . .
H52B H 0.670741 0.245859 0.191459 0.082 Uiso 1 1 calc R U . . .
H52C H 0.675235 0.309413 0.211776 0.082 Uiso 1 1 calc R U . . .
C53 C 1.0974(5) 0.2860(2) 0.2095(3) 0.0670(18) Uani 1 1 d . . . . .
H53A H 1.103849 0.305555 0.251627 0.101 Uiso 1 1 calc R U . . .
H53B H 1.049365 0.304978 0.176557 0.101 Uiso 1 1 calc R U . . .
H53C H 1.161577 0.285013 0.194731 0.101 Uiso 1 1 calc R U . . .
C54 C 1.0654(4) 0.1812(3) 0.1395(3) 0.0609(16) Uani 1 1 d . . . . .
H54A H 1.026254 0.202082 0.103591 0.091 Uiso 1 1 calc R U . . .
H54B H 1.041076 0.143291 0.138719 0.091 Uiso 1 1 calc R U . . .
H54C H 1.134804 0.181132 0.133767 0.091 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82983(7) 0.14848(4) 0.15526(5) 0.0284(2) Uani 1 1 d . . . . .
Cl2 Cl 0.93823(8) 0.08969(4) 0.28782(5) 0.0345(2) Uani 1 1 d . . . . .
Ir1 Ir 0.82032(2) 0.04987(2) 0.20194(2) 0.02504(4) Uani 1 1 d . . . . .
Ir2 Ir 0.90863(2) 0.19131(2) 0.25440(2) 0.02559(4) Uani 1 1 d . . . . .
P1 P 0.69544(7) 0.02172(4) 0.12635(5) 0.0241(2) Uani 1 1 d . . . . .
P2 P 0.96291(8) 0.22547(4) 0.35444(5) 0.0288(2) Uani 1 1 d . . . . .
Si1 Si 0.80712(10) -0.02761(5) 0.26481(6) 0.0385(3) Uani 1 1 d . . . . .
Si2 Si 0.93124(8) 0.00769(5) 0.14629(6) 0.0293(2) Uani 1 1 d . . . . .
Si5 Si 0.83942(10) 0.27465(5) 0.21724(6) 0.0360(3) Uani 1 1 d . . . . .
Si6 Si 1.05417(10) 0.21376(6) 0.22033(8) 0.0446(3) Uani 1 1 d . . . . .
O1 O 0.5679(3) 0.1406(3) 0.3332(2) 0.0930(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.392(6) . ?
C1 C2 1.412(6) . ?
C1 P1 1.833(4) . ?
C2 C3 1.399(6) . ?
C2 C19 1.495(7) . ?
C3 C4 1.375(8) . ?
C3 H3 0.95 . ?
C4 C5 1.377(8) . ?
C4 H4 0.95 . ?
C5 C6 1.386(6) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.386(6) . ?
C7 C12 1.419(6) . ?
C7 P1 1.838(4) . ?
C8 C9 1.389(6) . ?
C8 H8 0.95 . ?
C9 C10 1.377(7) . ?
C9 H9 0.95 . ?
C10 C11 1.368(8) . ?
C10 H10 0.95 . ?
C11 C12 1.392(7) . ?
C11 H11 0.95 . ?
C12 C21 1.506(7) . ?
C13 C18 1.398(5) . ?
C13 C14 1.416(5) . ?
C13 P1 1.832(4) . ?
C14 C15 1.389(6) . ?
C14 C20 1.498(5) . ?
C15 C16 1.382(6) . ?
C15 H15 0.95 . ?
C16 C17 1.368(7) . ?
C16 H16 0.95 . ?
C17 C18 1.387(6) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 Si1 1.894(5) . ?
C19 H19A 0.8383 . ?
C19 H19B 0.8638 . ?
C20 Si2 1.904(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 Si3P 1.895(7) . ?
C21 Si3 1.915(7) . ?
C21 H21A 1.1075 . ?
C21 H21B 1.0215 . ?
C22 Si1 1.881(6) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 Si1 1.887(5) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 Si2 1.884(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 Si2 1.864(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C28 C33 1.387(7) . ?
C28 C29 1.405(7) . ?
C28 P2 1.844(5) . ?
C29 C30 1.405(8) . ?
C29 C46 1.492(8) . ?
C30 C31 1.385(10) . ?
C30 H30 0.95 . ?
C31 C32 1.355(10) . ?
C31 H31 0.95 . ?
C32 C33 1.383(8) . ?
C32 H32 0.95 . ?
C33 H33 0.95 . ?
C34 C39 1.405(6) . ?
C34 C35 1.406(6) . ?
C34 P2 1.831(4) . ?
C35 C36 1.394(6) . ?
C35 C47 1.498(6) . ?
C36 C37 1.384(7) . ?
C36 H36 0.95 . ?
C37 C38 1.372(8) . ?
C37 H37 0.95 . ?
C38 C39 1.380(7) . ?
C38 H38 0.95 . ?
C39 H39 0.95 . ?
C40 C45 1.395(6) . ?
C40 C41 1.411(7) . ?
C40 P2 1.833(4) . ?
C41 C42 1.407(7) . ?
C41 C48 1.503(7) . ?
C42 C43 1.378(10) . ?
C42 H42 0.95 . ?
C43 C44 1.370(10) . ?
C43 H43 0.95 . ?
C44 C45 1.385(7) . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
C46 Si4P 1.786(7) . ?
C46 Si4 2.033(7) . ?
C46 H46A 1.0078 . ?
C46 H46B 1.0227 . ?
C47 Si5 1.901(4) . ?
C47 H47A 0.9804 . ?
C47 H47B 0.9628 . ?
C48 Si6 1.900(6) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
Si3 O1 1.734(8) . ?
Si3 C27 1.82(2) . ?
Si3 C26 1.825(19) . ?
Si4 O1 1.534(7) . ?
Si4 C50 1.780(19) . ?
Si4 C49 1.82(2) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
Si3P O1 1.502(7) . ?
Si3P C26P 1.748(18) . ?
Si3P C27P 1.97(2) . ?
Si4P O1 1.714(7) . ?
Si4P C49P 1.836(18) . ?
Si4P C50P 1.847(19) . ?
C26P H26D 0.98 . ?
C26P H26E 0.98 . ?
C26P H26F 0.98 . ?
C27P H27D 0.98 . ?
C27P H27E 0.98 . ?
C27P H27F 0.98 . ?
C49P H49D 0.98 . ?
C49P H49E 0.98 . ?
C49P H49F 0.98 . ?
C50P H50D 0.98 . ?
C50P H50E 0.98 . ?
C50P H50F 0.98 . ?
C51 Si5 1.883(5) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 Si5 1.883(6) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 Si6 1.880(6) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 Si6 1.873(5) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
Cl1 Ir2 2.3839(9) . ?
Cl1 Ir1 2.5959(10) . ?
Cl2 Ir1 2.3939(10) . ?
Cl2 Ir2 2.5803(11) . ?
Ir1 P1 2.2230(10) . ?
Ir1 Si2 2.2963(12) . ?
Ir1 Si1 2.3108(12) . ?
Ir2 P2 2.2301(10) . ?
Ir2 Si6 2.2933(13) . ?
Ir2 Si5 2.3146(13) . ?

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 C1 C2 119.6(4) . . ?
C6 C1 P1 119.2(3) . . ?
C2 C1 P1 121.1(3) . . ?
C3 C2 C1 117.6(4) . . ?
C3 C2 C19 120.1(4) . . ?
C1 C2 C19 122.3(4) . . ?
C4 C3 C2 122.1(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 118.4(4) . . ?
C8 C7 P1 120.0(3) . . ?
C12 C7 P1 121.4(3) . . ?
C7 C8 C9 122.3(4) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 122.9(4) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C7 117.7(4) . . ?
C11 C12 C21 119.2(4) . . ?
C7 C12 C21 122.9(4) . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 P1 119.1(3) . . ?
C14 C13 P1 121.9(3) . . ?
C15 C14 C13 117.6(4) . . ?
C15 C14 C20 119.2(4) . . ?
C13 C14 C20 123.0(4) . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C13 121.8(4) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C2 C19 Si1 112.4(3) . . ?
C2 C19 H19A 113.8 . . ?
Si1 C19 H19A 114.9 . . ?
C2 C19 H19B 109 . . ?
Si1 C19 H19B 111.1 . . ?
H19A C19 H19B 94.2 . . ?
C14 C20 Si2 108.2(3) . . ?
C14 C20 H20A 110.1 . . ?
Si2 C20 H20A 110.1 . . ?
C14 C20 H20B 110.1 . . ?
Si2 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C12 C21 Si3P 126.9(4) . . ?
C12 C21 Si3 115.0(4) . . ?
C12 C21 H21A 118.3 . . ?
Si3P C21 H21A 97.6 . . ?
Si3 C21 H21A 115.2 . . ?
C12 C21 H21B 111.5 . . ?
Si3P C21 H21B 105.6 . . ?
Si3 C21 H21B 102 . . ?
H21A C21 H21B 90.3 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C33 C28 C29 120.1(5) . . ?
C33 C28 P2 118.9(4) . . ?
C29 C28 P2 120.9(4) . . ?
C30 C29 C28 117.1(5) . . ?
C30 C29 C46 118.4(5) . . ?
C28 C29 C46 124.3(5) . . ?
C31 C30 C29 121.5(6) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.8(6) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 121.0(6) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C39 C34 C35 119.2(4) . . ?
C39 C34 P2 119.3(4) . . ?
C35 C34 P2 121.4(3) . . ?
C36 C35 C34 118.2(4) . . ?
C36 C35 C47 118.9(4) . . ?
C34 C35 C47 122.9(4) . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 119.7(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C38 C39 C34 121.0(5) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
C45 C40 C41 120.1(4) . . ?
C45 C40 P2 118.5(4) . . ?
C41 C40 P2 121.3(4) . . ?
C42 C41 C40 116.7(5) . . ?
C42 C41 C48 119.8(5) . . ?
C40 C41 C48 123.3(4) . . ?
C43 C42 C41 122.2(6) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C44 C43 C42 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
C43 C44 C45 119.0(6) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C40 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
C40 C45 H45 119.3 . . ?
C29 C46 Si4P 117.1(4) . . ?
C29 C46 Si4 127.4(4) . . ?
C29 C46 H46A 106.9 . . ?
Si4P C46 H46A 98.4 . . ?
Si4 C46 H46A 105.1 . . ?
C29 C46 H46B 116.8 . . ?
Si4P C46 H46B 107.8 . . ?
Si4 C46 H46B 90.9 . . ?
H46A C46 H46B 108 . . ?
C35 C47 Si5 112.1(3) . . ?
C35 C47 H47A 123.6 . . ?
Si5 C47 H47A 95.7 . . ?
C35 C47 H47B 120 . . ?
Si5 C47 H47B 92.4 . . ?
H47A C47 H47B 105.9 . . ?
C41 C48 Si6 107.9(4) . . ?
C41 C48 H48A 110.1 . . ?
Si6 C48 H48A 110.1 . . ?
C41 C48 H48B 110.1 . . ?
Si6 C48 H48B 110.1 . . ?
H48A C48 H48B 108.4 . . ?
O1 Si3 C27 106.3(7) . . ?
O1 Si3 C26 110.5(7) . . ?
C27 Si3 C26 109.2(9) . . ?
O1 Si3 C21 99.4(4) . . ?
C27 Si3 C21 121.0(6) . . ?
C26 Si3 C21 109.7(6) . . ?
O1 Si4 C50 107.3(7) . . ?
O1 Si4 C49 110.9(7) . . ?
C50 Si4 C49 107.3(9) . . ?
O1 Si4 C46 103.1(3) . . ?
C50 Si4 C46 113.6(7) . . ?
C49 Si4 C46 114.4(6) . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C49 H49A 109.5 . . ?
Si4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si4 C50 H50A 109.5 . . ?
Si4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 Si3P C26P 116.1(8) . . ?
O1 Si3P C21 109.6(4) . . ?
C26P Si3P C21 114.5(7) . . ?
O1 Si3P C27P 105.4(6) . . ?
C26P Si3P C27P 102.9(8) . . ?
C21 Si3P C27P 107.3(6) . . ?
O1 Si4P C46 106.8(3) . . ?
O1 Si4P C49P 106.6(7) . . ?
C46 Si4P C49P 109.1(6) . . ?
O1 Si4P C50P 106.2(7) . . ?
C46 Si4P C50P 121.1(6) . . ?
C49P Si4P C50P 106.2(8) . . ?
Si3P C26P H26D 109.5 . . ?
Si3P C26P H26E 109.5 . . ?
H26D C26P H26E 109.5 . . ?
Si3P C26P H26F 109.5 . . ?
H26D C26P H26F 109.5 . . ?
H26E C26P H26F 109.5 . . ?
Si3P C27P H27D 109.5 . . ?
Si3P C27P H27E 109.5 . . ?
H27D C27P H27E 109.5 . . ?
Si3P C27P H27F 109.5 . . ?
H27D C27P H27F 109.5 . . ?
H27E C27P H27F 109.5 . . ?
Si4P C49P H49D 109.5 . . ?
Si4P C49P H49E 109.5 . . ?
H49D C49P H49E 109.5 . . ?
Si4P C49P H49F 109.5 . . ?
H49D C49P H49F 109.5 . . ?
H49E C49P H49F 109.5 . . ?
Si4P C50P H50D 109.5 . . ?
Si4P C50P H50E 109.5 . . ?
H50D C50P H50E 109.5 . . ?
Si4P C50P H50F 109.5 . . ?
H50D C50P H50F 109.5 . . ?
H50E C50P H50F 109.5 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si6 C53 H53A 109.5 . . ?
Si6 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si6 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Ir2 Cl1 Ir1 97.52(3) . . ?
Ir1 Cl2 Ir2 97.69(3) . . ?
P1 Ir1 Si2 90.71(4) . . ?
P1 Ir1 Si1 90.97(4) . . ?
Si2 Ir1 Si1 92.03(5) . . ?
P1 Ir1 Cl2 171.68(4) . . ?
Si2 Ir1 Cl2 97.20(4) . . ?
Si1 Ir1 Cl2 91.35(4) . . ?
P1 Ir1 Cl1 96.11(3) . . ?
Si2 Ir1 Cl1 98.62(4) . . ?
Si1 Ir1 Cl1 167.12(4) . . ?
Cl2 Ir1 Cl1 80.18(3) . . ?
P2 Ir2 Si6 91.11(5) . . ?
P2 Ir2 Si5 91.95(4) . . ?
Si6 Ir2 Si5 91.24(5) . . ?
P2 Ir2 Cl1 170.80(4) . . ?
Si6 Ir2 Cl1 97.88(4) . . ?
Si5 Ir2 Cl1 89.85(4) . . ?
P2 Ir2 Cl2 95.59(4) . . ?
Si6 Ir2 Cl2 101.72(5) . . ?
Si5 Ir2 Cl2 164.84(4) . . ?
Cl1 Ir2 Cl2 80.69(3) . . ?
C13 P1 C1 103.05(18) . . ?
C13 P1 C7 102.63(18) . . ?
C1 P1 C7 103.46(19) . . ?
C13 P1 Ir1 118.85(12) . . ?
C1 P1 Ir1 117.89(14) . . ?
C7 P1 Ir1 108.94(13) . . ?
C34 P2 C40 102.2(2) . . ?
C34 P2 C28 103.2(2) . . ?
C40 P2 C28 103.9(2) . . ?
C34 P2 Ir2 116.97(14) . . ?
C40 P2 Ir2 119.32(17) . . ?
C28 P2 Ir2 109.35(14) . . ?
C22 Si1 C23 105.1(3) . . ?
C22 Si1 C19 105.6(3) . . ?
C23 Si1 C19 108.5(2) . . ?
C22 Si1 Ir1 108.71(19) . . ?
C23 Si1 Ir1 115.94(18) . . ?
C19 Si1 Ir1 112.31(15) . . ?
C25 Si2 C24 103.3(2) . . ?
C25 Si2 C20 103.6(2) . . ?
C24 Si2 C20 114.2(2) . . ?
C25 Si2 Ir1 124.54(17) . . ?
C24 Si2 Ir1 110.70(17) . . ?
C20 Si2 Ir1 100.71(13) . . ?
C52 Si5 C51 104.1(3) . . ?
C52 Si5 C47 104.9(2) . . ?
C51 Si5 C47 109.1(2) . . ?
C52 Si5 Ir2 108.53(18) . . ?
C51 Si5 Ir2 117.4(2) . . ?
C47 Si5 Ir2 111.76(16) . . ?
C54 Si6 C53 102.4(3) . . ?
C54 Si6 C48 111.9(3) . . ?
C53 Si6 C48 104.5(3) . . ?
C54 Si6 Ir2 112.12(18) . . ?
C53 Si6 Ir2 124.6(2) . . ?
C48 Si6 Ir2 101.08(18) . . ?
Si3P O1 Si4P 157.6(5) . . ?
Si4 O1 Si3 149.3(6) . . ?

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
C6 C1 C2 C3 -0.8(7) . . . . ?
P1 C1 C2 C3 -178.8(4) . . . . ?
C6 C1 C2 C19 -178.9(4) . . . . ?
P1 C1 C2 C19 3.1(6) . . . . ?
C1 C2 C3 C4 1.5(8) . . . . ?
C19 C2 C3 C4 179.7(5) . . . . ?
C2 C3 C4 C5 -2.0(9) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 C1 -1.2(8) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
P1 C1 C6 C5 178.7(4) . . . . ?
C12 C7 C8 C9 1.4(6) . . . . ?
P1 C7 C8 C9 -173.1(3) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C9 C10 C11 C12 1.7(7) . . . . ?
C10 C11 C12 C7 -0.4(7) . . . . ?
C10 C11 C12 C21 176.6(4) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
P1 C7 C12 C11 173.4(3) . . . . ?
C8 C7 C12 C21 -178.0(4) . . . . ?
P1 C7 C12 C21 -3.5(6) . . . . ?
C18 C13 C14 C15 1.1(6) . . . . ?
P1 C13 C14 C15 -177.9(3) . . . . ?
C18 C13 C14 C20 -173.7(4) . . . . ?
P1 C13 C14 C20 7.3(5) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C20 C14 C15 C16 174.5(4) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 0.1(7) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C14 C13 C18 C17 -1.2(6) . . . . ?
P1 C13 C18 C17 177.9(3) . . . . ?
C3 C2 C19 Si1 -121.9(5) . . . . ?
C1 C2 C19 Si1 56.1(6) . . . . ?
C15 C14 C20 Si2 -120.5(4) . . . . ?
C13 C14 C20 Si2 54.2(5) . . . . ?
C11 C12 C21 Si3P 59.5(6) . . . . ?
C7 C12 C21 Si3P -123.6(5) . . . . ?
C11 C12 C21 Si3 44.0(6) . . . . ?
C7 C12 C21 Si3 -139.2(4) . . . . ?
C33 C28 C29 C30 -1.1(8) . . . . ?
P2 C28 C29 C30 175.8(4) . . . . ?
C33 C28 C29 C46 -176.3(5) . . . . ?
P2 C28 C29 C46 0.6(7) . . . . ?
C28 C29 C30 C31 0.6(9) . . . . ?
C46 C29 C30 C31 176.1(6) . . . . ?
C29 C30 C31 C32 -0.1(12) . . . . ?
C30 C31 C32 C33 -0.1(12) . . . . ?
C31 C32 C33 C28 -0.3(11) . . . . ?
C29 C28 C33 C32 0.9(9) . . . . ?
P2 C28 C33 C32 -176.0(5) . . . . ?
C39 C34 C35 C36 -1.7(6) . . . . ?
P2 C34 C35 C36 -179.8(3) . . . . ?
C39 C34 C35 C47 178.5(4) . . . . ?
P2 C34 C35 C47 0.4(6) . . . . ?
C34 C35 C36 C37 2.0(6) . . . . ?
C47 C35 C36 C37 -178.2(4) . . . . ?
C35 C36 C37 C38 -1.1(7) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C37 C38 C39 C34 0.5(8) . . . . ?
C35 C34 C39 C38 0.5(7) . . . . ?
P2 C34 C39 C38 178.6(4) . . . . ?
C45 C40 C41 C42 -2.0(9) . . . . ?
P2 C40 C41 C42 178.1(5) . . . . ?
C45 C40 C41 C48 -176.8(6) . . . . ?
P2 C40 C41 C48 3.3(8) . . . . ?
C40 C41 C42 C43 0.3(12) . . . . ?
C48 C41 C42 C43 175.3(8) . . . . ?
C41 C42 C43 C44 1.9(14) . . . . ?
C42 C43 C44 C45 -2.3(13) . . . . ?
C43 C44 C45 C40 0.6(10) . . . . ?
C41 C40 C45 C44 1.6(9) . . . . ?
P2 C40 C45 C44 -178.5(5) . . . . ?
C30 C29 C46 Si4P 42.3(7) . . . . ?
C28 C29 C46 Si4P -142.5(5) . . . . ?
C30 C29 C46 Si4 58.3(8) . . . . ?
C28 C29 C46 Si4 -126.5(5) . . . . ?
C36 C35 C47 Si5 -121.4(4) . . . . ?
C34 C35 C47 Si5 58.4(5) . . . . ?
C42 C41 C48 Si6 -117.0(6) . . . . ?
C40 C41 C48 Si6 57.7(7) . . . . ?
C12 C21 Si3P O1 -154.1(5) . . . . ?
C12 C21 Si3P C26P 73.4(10) . . . . ?
C12 C21 Si3P C27P -40.1(8) . . . . ?
C29 C46 Si4P O1 -163.2(5) . . . . ?
C29 C46 Si4P C49P 82.0(9) . . . . ?
C29 C46 Si4P C50P -41.6(9) . . . . ?
C18 C13 P1 C1 19.1(4) . . . . ?
C14 C13 P1 C1 -161.8(3) . . . . ?
C18 C13 P1 C7 -88.1(3) . . . . ?
C14 C13 P1 C7 90.9(3) . . . . ?
C18 C13 P1 Ir1 151.7(3) . . . . ?
C14 C13 P1 Ir1 -29.3(4) . . . . ?
C6 C1 P1 C13 -94.3(4) . . . . ?
C2 C1 P1 C13 83.6(4) . . . . ?
C6 C1 P1 C7 12.3(4) . . . . ?
C2 C1 P1 C7 -169.7(4) . . . . ?
C6 C1 P1 Ir1 132.6(3) . . . . ?
C2 C1 P1 Ir1 -49.4(4) . . . . ?
C8 C7 P1 C13 -0.2(3) . . . . ?
C12 C7 P1 C13 -174.6(3) . . . . ?
C8 C7 P1 C1 -107.2(3) . . . . ?
C12 C7 P1 C1 78.5(4) . . . . ?
C8 C7 P1 Ir1 126.6(3) . . . . ?
C12 C7 P1 Ir1 -47.7(3) . . . . ?
C39 C34 P2 C40 -94.0(4) . . . . ?
C35 C34 P2 C40 84.1(4) . . . . ?
C39 C34 P2 C28 13.7(4) . . . . ?
C35 C34 P2 C28 -168.2(3) . . . . ?
C39 C34 P2 Ir2 133.8(3) . . . . ?
C35 C34 P2 Ir2 -48.2(4) . . . . ?
C45 C40 P2 C34 20.9(5) . . . . ?
C41 C40 P2 C34 -159.2(5) . . . . ?
C45 C40 P2 C28 -86.2(4) . . . . ?
C41 C40 P2 C28 93.7(5) . . . . ?
C45 C40 P2 Ir2 151.7(4) . . . . ?
C41 C40 P2 Ir2 -28.4(5) . . . . ?
C33 C28 P2 C34 -109.6(4) . . . . ?
C29 C28 P2 C34 73.5(4) . . . . ?
C33 C28 P2 C40 -3.2(5) . . . . ?
C29 C28 P2 C40 179.9(4) . . . . ?
C33 C28 P2 Ir2 125.3(4) . . . . ?
C29 C28 P2 Ir2 -51.6(4) . . . . ?
C2 C19 Si1 C22 52.7(4) . . . . ?
C2 C19 Si1 C23 164.9(4) . . . . ?
C2 C19 Si1 Ir1 -65.7(4) . . . . ?
C26P Si3P O1 Si4P 95.3(15) . . . . ?
C21 Si3P O1 Si4P -36.4(16) . . . . ?
C27P Si3P O1 Si4P -151.6(14) . . . . ?
C50 Si4 O1 Si3 158.7(9) . . . . ?
C49 Si4 O1 Si3 41.7(11) . . . . ?
C46 Si4 O1 Si3 -81.2(9) . . . . ?
C46 Si4P O1 Si3P 36.7(16) . . . . ?
C49P Si4P O1 Si3P 153.2(14) . . . . ?
C50P Si4P O1 Si3P -93.9(15) . . . . ?
C27 Si3 O1 Si4 -45.1(11) . . . . ?
C26 Si3 O1 Si4 -163.5(9) . . . . ?
C21 Si3 O1 Si4 81.2(9) . . . . ?



# END of CIF
