# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_irsis10
_database_code_depnum_ccdc_archive 'CCDC 1031381'
_audit_update_record             
;
2014-10-30 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H40 Cl Ir O P2 Si'
_chemical_formula_weight         890.43

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'
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   11.4205(15)
_cell_length_b                   17.117(2)
_cell_length_c                   19.045(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3723.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      29.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.810
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6176
_exptl_absorpt_correction_T_max  0.7763
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59511
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.600
_diffrn_reflns_theta_max         30.684
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11440
_reflns_number_gt                8467
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    1.000

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

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

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   -0.017(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11440
_refine_ls_number_parameters     447
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.0989
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir 0.29557(3) -0.32224(2) -0.76084(2) 0.01869(8) Uani 1 1 d . . . . .
Cl Cl 0.1166(2) -0.29262(13) -0.69160(12) 0.0274(5) Uani 1 1 d . . . . .
Si Si 0.4379(2) -0.30761(17) -0.84928(13) 0.0275(6) Uani 1 1 d . . . . .
P1 P 0.4016(2) -0.23880(13) -0.68835(12) 0.0189(5) Uani 1 1 d . . . . .
P2 P 0.1731(2) -0.39257(14) -0.83574(12) 0.0205(5) Uani 1 1 d . . . . .
O O 0.3973(6) -0.4683(4) -0.6957(3) 0.0337(16) Uani 1 1 d . . . . .
C1 C 0.3574(8) -0.4146(6) -0.7170(5) 0.027(2) Uani 1 1 d . . . . .
C101 C 0.5574(8) -0.2336(5) -0.7058(4) 0.0203(19) Uani 1 1 d . . . . .
C102 C 0.6143(8) -0.1653(5) -0.7243(5) 0.027(2) Uani 1 1 d . . . . .
H10D H 0.5706 -0.1185 -0.7300 0.033 Uiso 1 1 calc R U . . .
C103 C 0.7338(8) -0.1645(5) -0.7345(5) 0.032(2) Uani 1 1 d . . . . .
H10E H 0.7721 -0.1174 -0.7476 0.038 Uiso 1 1 calc R U . . .
C104 C 0.7979(9) -0.2325(5) -0.7258(4) 0.030(2) Uani 1 1 d . . . . .
H10B H 0.8803 -0.2322 -0.7326 0.037 Uiso 1 1 calc R U . . .
C105 C 0.7416(8) -0.3004(5) -0.7071(5) 0.026(2) Uani 1 1 d . . . . .
H10C H 0.7855 -0.3470 -0.7008 0.031 Uiso 1 1 calc R U . . .
C106 C 0.6232(8) -0.3013(5) -0.6976(4) 0.021(2) Uani 1 1 d . . . . .
H10A H 0.5853 -0.3487 -0.6852 0.025 Uiso 1 1 calc R U . . .
C111 C 0.4048(8) -0.2621(5) -0.5948(4) 0.0206(19) Uani 1 1 d . . . . .
C112 C 0.3237(7) -0.3094(6) -0.5629(4) 0.025(2) Uani 1 1 d . . . . .
H11A H 0.2648 -0.3341 -0.5903 0.031 Uiso 1 1 calc R U . . .
C113 C 0.3270(8) -0.3215(7) -0.4912(4) 0.030(2) Uani 1 1 d . . . . .
H11C H 0.2704 -0.3544 -0.4697 0.036 Uiso 1 1 calc R U . . .
C114 C 0.4112(9) -0.2864(6) -0.4510(5) 0.030(2) Uani 1 1 d . . . . .
H11E H 0.4119 -0.2940 -0.4015 0.036 Uiso 1 1 calc R U . . .
C115 C 0.4943(9) -0.2404(6) -0.4821(5) 0.032(2) Uani 1 1 d . . . . .
H11B H 0.5537 -0.2166 -0.4545 0.039 Uiso 1 1 calc R U . . .
C116 C 0.4916(9) -0.2287(5) -0.5535(5) 0.026(2) Uani 1 1 d . . . . .
H11D H 0.5500 -0.1972 -0.5750 0.031 Uiso 1 1 calc R U . . .
C121 C 0.3514(8) -0.1384(5) -0.6910(4) 0.0190(18) Uani 1 1 d . . . . .
C122 C 0.3496(7) -0.0992(5) -0.7553(5) 0.0234(19) Uani 1 1 d . . . . .
H12A H 0.3695 -0.1263 -0.7971 0.028 Uiso 1 1 calc R U . . .
C123 C 0.3191(7) -0.0213(5) -0.7585(5) 0.027(2) Uani 1 1 d . . . . .
H12E H 0.3160 0.0047 -0.8026 0.033 Uiso 1 1 calc R U . . .
C124 C 0.2935(9) 0.0187(5) -0.6981(4) 0.0269(19) Uani 1 1 d . . . . .
H12D H 0.2771 0.0730 -0.6999 0.032 Uiso 1 1 calc R U . . .
C125 C 0.2914(9) -0.0198(5) -0.6354(5) 0.029(2) Uani 1 1 d . . . . .
H12B H 0.2695 0.0075 -0.5939 0.035 Uiso 1 1 calc R U . . .
C126 C 0.3208(7) -0.0974(5) -0.6316(5) 0.023(2) Uani 1 1 d . . . . .
H12C H 0.3200 -0.1232 -0.5874 0.028 Uiso 1 1 calc R U . . .
C201 C 0.0600(8) -0.3325(5) -0.8744(4) 0.0229(19) Uani 1 1 d . . . . .
C202 C 0.0916(9) -0.2691(6) -0.9162(5) 0.033(2) Uani 1 1 d . . . . .
H20D H 0.1721 -0.2581 -0.9241 0.040 Uiso 1 1 calc R U . . .
C203 C 0.0070(11) -0.2222(6) -0.9462(6) 0.043(3) Uani 1 1 d . . . . .
H20C H 0.0290 -0.1799 -0.9758 0.051 Uiso 1 1 calc R U . . .
C204 C -0.1101(11) -0.2370(6) -0.9330(5) 0.039(3) Uani 1 1 d . . . . .
H20E H -0.1687 -0.2048 -0.9534 0.046 Uiso 1 1 calc R U . . .
C205 C -0.1413(10) -0.2976(6) -0.8909(5) 0.037(3) Uani 1 1 d . . . . .
H20B H -0.2217 -0.3069 -0.8811 0.045 Uiso 1 1 calc R U . . .
C206 C -0.0569(9) -0.3458(6) -0.8623(5) 0.032(2) Uani 1 1 d . . . . .
H20A H -0.0799 -0.3887 -0.8339 0.039 Uiso 1 1 calc R U . . .
C211 C 0.0948(8) -0.4747(5) -0.7969(5) 0.0215(19) Uani 1 1 d . . . . .
C212 C 0.0908(8) -0.4848(5) -0.7248(5) 0.025(2) Uani 1 1 d . . . . .
H21B H 0.1301 -0.4494 -0.6945 0.030 Uiso 1 1 calc R U . . .
C213 C 0.0284(9) -0.5479(6) -0.6973(5) 0.030(2) Uani 1 1 d . . . . .
H21E H 0.0256 -0.5553 -0.6479 0.036 Uiso 1 1 calc R U . . .
C214 C -0.0297(8) -0.5999(5) -0.7410(6) 0.031(2) Uani 1 1 d . . . . .
H21A H -0.0730 -0.6422 -0.7218 0.038 Uiso 1 1 calc R U . . .
C215 C -0.0237(8) -0.5893(6) -0.8124(6) 0.030(2) Uani 1 1 d . . . . .
H21D H -0.0632 -0.6247 -0.8426 0.036 Uiso 1 1 calc R U . . .
C216 C 0.0381(8) -0.5285(5) -0.8407(5) 0.025(2) Uani 1 1 d . . . . .
H21C H 0.0427 -0.5228 -0.8902 0.030 Uiso 1 1 calc R U . . .
C221 C 0.2443(8) -0.4396(5) -0.9105(5) 0.022(2) Uani 1 1 d . . . . .
C222 C 0.3435(9) -0.4850(5) -0.8981(5) 0.028(2) Uani 1 1 d . . . . .
H22B H 0.3715 -0.4913 -0.8515 0.034 Uiso 1 1 calc R U . . .
C223 C 0.4009(9) -0.5207(6) -0.9526(5) 0.032(2) Uani 1 1 d . . . . .
H22D H 0.4690 -0.5510 -0.9436 0.038 Uiso 1 1 calc R U . . .
C224 C 0.3608(9) -0.5128(6) -1.0197(5) 0.032(2) Uani 1 1 d . . . . .
H22C H 0.4011 -0.5376 -1.0573 0.038 Uiso 1 1 calc R U . . .
C225 C 0.2632(9) -0.4696(6) -1.0330(5) 0.036(3) Uani 1 1 d . . . . .
H22E H 0.2347 -0.4649 -1.0797 0.043 Uiso 1 1 calc R U . . .
C226 C 0.2055(10) -0.4325(5) -0.9787(4) 0.0276(19) Uani 1 1 d . . . . .
H22A H 0.1383 -0.4017 -0.9885 0.033 Uiso 1 1 calc R U . . .
C301 C 0.2091(11) 0.0751(4) -0.4465(4) 0.060(4) Uani 1 1 d G . . . .
H30A H 0.2167 0.1303 -0.4445 0.072 Uiso 1 1 calc R U . . .
C302 C 0.0991(8) 0.0414(8) -0.4535(5) 0.079(5) Uani 1 1 d G . . . .
H30B H 0.0314 0.0735 -0.4564 0.095 Uiso 1 1 calc R U . . .
C303 C 0.0880(8) -0.0394(8) -0.4564(4) 0.090(6) Uani 1 1 d G . . . .
H30C H 0.0127 -0.0625 -0.4613 0.108 Uiso 1 1 calc R U . . .
C304 C 0.1869(12) -0.0865(4) -0.4523(4) 0.079(6) Uani 1 1 d G . . . .
H30D H 0.1793 -0.1417 -0.4543 0.095 Uiso 1 1 calc R U . . .
C305 C 0.2970(9) -0.0527(5) -0.4452(4) 0.060(4) Uani 1 1 d G . . . .
H30E H 0.3646 -0.0849 -0.4424 0.072 Uiso 1 1 calc R U . . .
C306 C 0.3081(7) 0.0281(6) -0.4423(4) 0.056(3) Uani 1 1 d G . . . .
H30F H 0.3833 0.0511 -0.4375 0.068 Uiso 1 1 calc R U . . .
H3 H 0.492(7) -0.244(4) -0.852(4) 0.01(2) Uiso 1 1 d . . . . .
H2 H 0.528(8) -0.352(5) -0.849(5) 0.02(3) Uiso 1 1 d . . . . .
H4 H 0.384(7) -0.317(6) -0.916(4) 0.03(2) Uiso 1 1 d . . . . .
H1 H 0.249(10) -0.256(7) -0.782(6) 0.07(4) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C1 1.923(11) . ?
Ir P1 2.326(2) . ?
Ir P2 2.332(2) . ?
Ir Si 2.354(3) . ?
Ir Cl 2.485(2) . ?
Ir H1 1.31(12) . ?
Si H3 1.26(8) . ?
Si H2 1.27(9) . ?
Si H4 1.43(8) . ?
P1 C121 1.812(9) . ?
P1 C101 1.812(9) . ?
P1 C111 1.827(9) . ?
P2 C201 1.808(9) . ?
P2 C211 1.823(9) . ?
P2 C221 1.826(9) . ?
O C1 1.103(11) . ?
C101 C102 1.382(12) . ?
C101 C106 1.390(12) . ?
C102 C103 1.379(13) . ?
C102 H10D 0.9500 . ?
C103 C104 1.384(13) . ?
C103 H10E 0.9500 . ?
C104 C105 1.376(13) . ?
C104 H10B 0.9500 . ?
C105 C106 1.364(13) . ?
C105 H10C 0.9500 . ?
C106 H10A 0.9500 . ?
C111 C112 1.373(12) . ?
C111 C116 1.387(12) . ?
C112 C113 1.381(11) . ?
C112 H11A 0.9500 . ?
C113 C114 1.369(13) . ?
C113 H11C 0.9500 . ?
C114 C115 1.369(14) . ?
C114 H11E 0.9500 . ?
C115 C116 1.376(13) . ?
C115 H11B 0.9500 . ?
C116 H11D 0.9500 . ?
C121 C126 1.377(11) . ?
C121 C122 1.396(12) . ?
C122 C123 1.380(11) . ?
C122 H12A 0.9500 . ?
C123 C124 1.370(13) . ?
C123 H12E 0.9500 . ?
C124 C125 1.365(12) . ?
C124 H12D 0.9500 . ?
C125 C126 1.373(12) . ?
C125 H12B 0.9500 . ?
C126 H12C 0.9500 . ?
C201 C206 1.374(13) . ?
C201 C202 1.393(13) . ?
C202 C203 1.382(14) . ?
C202 H20D 0.9500 . ?
C203 C204 1.385(16) . ?
C203 H20C 0.9500 . ?
C204 C205 1.359(14) . ?
C204 H20E 0.9500 . ?
C205 C206 1.381(13) . ?
C205 H20B 0.9500 . ?
C206 H20A 0.9500 . ?
C211 C212 1.384(11) . ?
C211 C216 1.402(12) . ?
C212 C213 1.395(13) . ?
C212 H21B 0.9500 . ?
C213 C214 1.387(14) . ?
C213 H21E 0.9500 . ?
C214 C215 1.373(16) . ?
C214 H21A 0.9500 . ?
C215 C216 1.368(13) . ?
C215 H21D 0.9500 . ?
C216 H21C 0.9500 . ?
C221 C226 1.378(12) . ?
C221 C222 1.394(13) . ?
C222 C223 1.372(13) . ?
C222 H22B 0.9500 . ?
C223 C224 1.365(13) . ?
C223 H22D 0.9500 . ?
C224 C225 1.362(14) . ?
C224 H22C 0.9500 . ?
C225 C226 1.381(13) . ?
C225 H22E 0.9500 . ?
C226 H22A 0.9500 . ?
C301 C302 1.3900 . ?
C301 C306 1.3900 . ?
C301 H30A 0.9500 . ?
C302 C303 1.3900 . ?
C302 H30B 0.9500 . ?
C303 C304 1.3900 . ?
C303 H30C 0.9500 . ?
C304 C305 1.3900 . ?
C304 H30D 0.9500 . ?
C305 C306 1.3900 . ?
C305 H30E 0.9500 . ?
C306 H30F 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir P1 93.2(3) . . ?
C1 Ir P2 93.5(3) . . ?
P1 Ir P2 172.72(8) . . ?
C1 Ir Si 98.3(3) . . ?
P1 Ir Si 89.99(9) . . ?
P2 Ir Si 91.79(9) . . ?
C1 Ir Cl 103.9(3) . . ?
P1 Ir Cl 89.31(8) . . ?
P2 Ir Cl 86.37(8) . . ?
Si Ir Cl 157.82(9) . . ?
C1 Ir H1 172(5) . . ?
P1 Ir H1 82(5) . . ?
P2 Ir H1 91(5) . . ?
Si Ir H1 88(5) . . ?
Cl Ir H1 70(5) . . ?
Ir Si H3 117(3) . . ?
Ir Si H2 120(4) . . ?
H3 Si H2 97(5) . . ?
Ir Si H4 109(3) . . ?
H3 Si H4 106(5) . . ?
H2 Si H4 107(5) . . ?
C121 P1 C101 105.0(4) . . ?
C121 P1 C111 104.0(4) . . ?
C101 P1 C111 99.8(4) . . ?
C121 P1 Ir 113.6(3) . . ?
C101 P1 Ir 115.6(3) . . ?
C111 P1 Ir 117.1(3) . . ?
C201 P2 C211 104.7(4) . . ?
C201 P2 C221 104.5(4) . . ?
C211 P2 C221 101.3(4) . . ?
C201 P2 Ir 112.6(3) . . ?
C211 P2 Ir 116.4(3) . . ?
C221 P2 Ir 116.0(3) . . ?
O C1 Ir 175.3(8) . . ?
C102 C101 C106 118.6(8) . . ?
C102 C101 P1 123.4(7) . . ?
C106 C101 P1 118.0(7) . . ?
C103 C102 C101 120.7(8) . . ?
C103 C102 H10D 119.7 . . ?
C101 C102 H10D 119.7 . . ?
C102 C103 C104 119.8(9) . . ?
C102 C103 H10E 120.1 . . ?
C104 C103 H10E 120.1 . . ?
C105 C104 C103 119.7(9) . . ?
C105 C104 H10B 120.2 . . ?
C103 C104 H10B 120.2 . . ?
C106 C105 C104 120.4(9) . . ?
C106 C105 H10C 119.8 . . ?
C104 C105 H10C 119.8 . . ?
C105 C106 C101 120.8(9) . . ?
C105 C106 H10A 119.6 . . ?
C101 C106 H10A 119.6 . . ?
C112 C111 C116 118.4(8) . . ?
C112 C111 P1 123.1(7) . . ?
C116 C111 P1 118.5(7) . . ?
C111 C112 C113 120.5(9) . . ?
C111 C112 H11A 119.8 . . ?
C113 C112 H11A 119.8 . . ?
C114 C113 C112 120.5(9) . . ?
C114 C113 H11C 119.8 . . ?
C112 C113 H11C 119.8 . . ?
C113 C114 C115 119.8(9) . . ?
C113 C114 H11E 120.1 . . ?
C115 C114 H11E 120.1 . . ?
C114 C115 C116 119.8(9) . . ?
C114 C115 H11B 120.1 . . ?
C116 C115 H11B 120.1 . . ?
C115 C116 C111 121.1(9) . . ?
C115 C116 H11D 119.5 . . ?
C111 C116 H11D 119.5 . . ?
C126 C121 C122 118.1(8) . . ?
C126 C121 P1 122.7(7) . . ?
C122 C121 P1 119.1(7) . . ?
C123 C122 C121 120.6(9) . . ?
C123 C122 H12A 119.7 . . ?
C121 C122 H12A 119.7 . . ?
C124 C123 C122 119.9(9) . . ?
C124 C123 H12E 120.1 . . ?
C122 C123 H12E 120.1 . . ?
C125 C124 C123 119.9(8) . . ?
C125 C124 H12D 120.0 . . ?
C123 C124 H12D 120.0 . . ?
C124 C125 C126 120.5(8) . . ?
C124 C125 H12B 119.7 . . ?
C126 C125 H12B 119.7 . . ?
C125 C126 C121 120.8(8) . . ?
C125 C126 H12C 119.6 . . ?
C121 C126 H12C 119.6 . . ?
C206 C201 C202 118.4(9) . . ?
C206 C201 P2 122.2(7) . . ?
C202 C201 P2 119.4(7) . . ?
C203 C202 C201 120.6(10) . . ?
C203 C202 H20D 119.7 . . ?
C201 C202 H20D 119.7 . . ?
C202 C203 C204 119.6(10) . . ?
C202 C203 H20C 120.2 . . ?
C204 C203 H20C 120.2 . . ?
C205 C204 C203 120.1(10) . . ?
C205 C204 H20E 120.0 . . ?
C203 C204 H20E 120.0 . . ?
C204 C205 C206 120.3(11) . . ?
C204 C205 H20B 119.8 . . ?
C206 C205 H20B 119.8 . . ?
C201 C206 C205 121.0(10) . . ?
C201 C206 H20A 119.5 . . ?
C205 C206 H20A 119.5 . . ?
C212 C211 C216 119.5(9) . . ?
C212 C211 P2 121.0(7) . . ?
C216 C211 P2 119.4(7) . . ?
C211 C212 C213 119.1(9) . . ?
C211 C212 H21B 120.5 . . ?
C213 C212 H21B 120.5 . . ?
C214 C213 C212 121.1(9) . . ?
C214 C213 H21E 119.5 . . ?
C212 C213 H21E 119.5 . . ?
C215 C214 C213 119.0(10) . . ?
C215 C214 H21A 120.5 . . ?
C213 C214 H21A 120.5 . . ?
C216 C215 C214 121.1(10) . . ?
C216 C215 H21D 119.4 . . ?
C214 C215 H21D 119.4 . . ?
C215 C216 C211 120.2(9) . . ?
C215 C216 H21C 119.9 . . ?
C211 C216 H21C 119.9 . . ?
C226 C221 C222 118.0(9) . . ?
C226 C221 P2 123.6(8) . . ?
C222 C221 P2 118.4(7) . . ?
C223 C222 C221 120.6(9) . . ?
C223 C222 H22B 119.7 . . ?
C221 C222 H22B 119.7 . . ?
C224 C223 C222 120.3(10) . . ?
C224 C223 H22D 119.9 . . ?
C222 C223 H22D 119.9 . . ?
C225 C224 C223 120.2(9) . . ?
C225 C224 H22C 119.9 . . ?
C223 C224 H22C 119.9 . . ?
C224 C225 C226 120.1(9) . . ?
C224 C225 H22E 120.0 . . ?
C226 C225 H22E 120.0 . . ?
C221 C226 C225 120.8(10) . . ?
C221 C226 H22A 119.6 . . ?
C225 C226 H22A 119.6 . . ?
C302 C301 C306 120.0 . . ?
C302 C301 H30A 120.0 . . ?
C306 C301 H30A 120.0 . . ?
C303 C302 C301 120.0 . . ?
C303 C302 H30B 120.0 . . ?
C301 C302 H30B 120.0 . . ?
C302 C303 C304 120.0 . . ?
C302 C303 H30C 120.0 . . ?
C304 C303 H30C 120.0 . . ?
C305 C304 C303 120.0 . . ?
C305 C304 H30D 120.0 . . ?
C303 C304 H30D 120.0 . . ?
C304 C305 C306 120.0 . . ?
C304 C305 H30E 120.0 . . ?
C306 C305 H30E 120.0 . . ?
C305 C306 C301 120.0 . . ?
C305 C306 H30F 120.0 . . ?
C301 C306 H30F 120.0 . . ?

_refine_diff_density_max         2.876
_refine_diff_density_min         -2.055
_refine_diff_density_rms         0.177

_shelxl_version_number           2013-4

