# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Cynthia280217
_database_code_depnum_ccdc_archive 'CCDC 1939175'
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_date             2017-03-02T16:06:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C48 H58 Cl2 Ir2 P2 Si4, C6 H6'
_chemical_formula_sum            'C54 H64 Cl2 Ir2 P2 Si4'
_chemical_formula_weight         1342.65
_chemical_compound_source        'synthesis as described'

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

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.4849(8)
_cell_length_b                   11.5765(9)
_cell_length_c                   12.4188(9)
_cell_angle_alpha                68.798(2)
_cell_angle_beta                 78.844(2)
_cell_angle_gamma                76.585(3)
_cell_volume                     1356.98(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9827
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      26.47
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             662

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

_exptl_absorpt_coefficient_mu    5.179
_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  0.529
_exptl_absorpt_correction_T_max  0.754

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         micro-source
_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  0.0392
_diffrn_reflns_number            27827
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             5538
_reflns_number_gt                5046
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+1.9163P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5538
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.026
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0441
_refine_ls_wR_factor_gt          0.0415
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.101

#----------------------------------------------------------------------------#
#                   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'
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'
Ir Ir -1.4442 7.9887 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2048(3) 0.2483(3) 0.2091(3) 0.0199(7) Uani 1 d . .
H1A H 0.162774 0.229695 0.290663 0.024 Uiso 1 calc . .
H1B H 0.14264 0.237291 0.164383 0.024 Uiso 1 calc . .
C2 C 0.4367(3) 0.1440(3) 0.2601(2) 0.0153(6) Uani 1 d . .
C3 C 0.1939(3) 0.4789(4) -0.0067(3) 0.0274(8) Uani 1 d . .
H3A H 0.114436 0.452721 -0.014083 0.041 Uiso 1 calc . .
H3B H 0.270517 0.442739 -0.050814 0.041 Uiso 1 calc . .
H3C H 0.18292 0.570921 -0.037355 0.041 Uiso 1 calc . .
C4 C 0.7127(3) 0.2625(3) 0.2810(3) 0.0281(8) Uani 1 d . .
H4 H 0.703809 0.298987 0.200363 0.034 Uiso 1 calc . .
C5 C 0.8360(3) 0.2361(4) 0.3180(3) 0.0361(9) Uani 1 d . .
H5 H 0.911196 0.255041 0.262746 0.043 Uiso 1 calc . .
C6 C 0.8494(3) 0.1823(4) 0.4350(3) 0.0336(9) Uani 1 d . .
H6 H 0.933936 0.164221 0.460238 0.04 Uiso 1 calc . .
C7 C 0.7404(3) 0.1548(3) 0.5154(3) 0.0269(8) Uani 1 d . .
H7 H 0.750023 0.11737 0.595895 0.032 Uiso 1 calc . .
C8 C 0.6166(3) 0.1819(3) 0.4786(3) 0.0202(7) Uani 1 d . .
H8 H 0.541563 0.163346 0.534173 0.024 Uiso 1 calc . .
C9 C 0.3228(3) 0.2617(3) 0.4361(2) 0.0165(6) Uani 1 d . .
C10 C 0.2626(3) 0.1557(3) 0.4862(3) 0.0186(6) Uani 1 d . .
H10 H 0.286664 0.089889 0.453597 0.022 Uiso 1 calc . .
C11 C 0.1680(3) 0.1447(3) 0.5829(3) 0.0229(7) Uani 1 d . .
H11 H 0.128214 0.071736 0.61681 0.027 Uiso 1 calc . .
C12 C 0.1327(3) 0.2416(3) 0.6291(3) 0.0256(7) Uani 1 d . .
H12 H 0.066434 0.236243 0.693884 0.031 Uiso 1 calc . .
C13 C 0.1933(3) 0.3460(3) 0.5815(3) 0.0247(7) Uani 1 d . .
H13 H 0.169696 0.411109 0.614972 0.03 Uiso 1 calc . .
C14 C 0.2898(3) 0.3567(3) 0.4837(2) 0.0127(6) Uani 1 d . .
C15 C 0.3634(3) 0.4668(3) 0.4430(3) 0.0230(7) Uani 1 d . .
H15A H 0.453723 0.433384 0.465638 0.028 Uiso 1 calc . .
H15B H 0.319302 0.524374 0.48706 0.028 Uiso 1 calc . .
C16 C 0.5378(3) 0.6251(3) 0.2612(3) 0.0221(7) Uani 1 d . .
H16A H 0.552536 0.682047 0.1811 0.033 Uiso 1 calc . .
H16B H 0.611741 0.554112 0.275962 0.033 Uiso 1 calc . .
H16C H 0.531559 0.670703 0.315418 0.033 Uiso 1 calc . .
C17 C 0.2410(3) 0.7033(3) 0.2584(3) 0.0275(8) Uani 1 d . .
H17A H 0.260564 0.765935 0.285941 0.041 Uiso 1 calc . .
H17B H 0.158516 0.675872 0.301501 0.041 Uiso 1 calc . .
H17C H 0.231622 0.740724 0.175212 0.041 Uiso 1 calc . .
C18 C 0.5449(3) 0.0470(3) 0.2623(3) 0.0185(6) Uani 1 d . .
H18 H 0.61832 0.04229 0.299149 0.022 Uiso 1 calc . .
C19 C 0.5471(3) -0.0424(3) 0.2118(3) 0.0247(7) Uani 1 d . .
H19 H 0.620941 -0.108557 0.214687 0.03 Uiso 1 calc . .
C20 C 0.4406(3) -0.0344(3) 0.1569(3) 0.0268(8) Uani 1 d . .
H20 H 0.442439 -0.093774 0.119928 0.032 Uiso 1 calc . .
C21 C 0.3319(3) 0.0597(3) 0.1560(3) 0.0243(7) Uani 1 d . .
H21 H 0.259041 0.063239 0.119066 0.029 Uiso 1 calc . .
C23 C 0.0892(5) 0.0811(6) -0.0461(4) 0.0612(15) Uani 1 d . .
H23 H 0.150556 0.137263 -0.078145 0.073 Uiso 1 calc . .
C24 C -0.0349(5) 0.1199(6) 0.0052(4) 0.0638(14) Uani 1 d . .
H24 H -0.059316 0.202753 0.009164 0.077 Uiso 1 calc . .
C25 C 0.1224(5) -0.0376(6) -0.0503(4) 0.0666(16) Uani 1 d . .
H25 H 0.207741 -0.064412 -0.085105 0.08 Uiso 1 calc . .
C26 C 0.6019(3) 0.2359(3) 0.3611(3) 0.0169(6) Uani 1 d . .
C27 C 0.0723(3) 0.4975(3) 0.2285(3) 0.0257(7) Uani 1 d . .
H27A H 0.064156 0.589221 0.195038 0.038 Uiso 1 calc . .
H27B H 0.082634 0.470387 0.311238 0.038 Uiso 1 calc . .
H27C H -0.007176 0.472444 0.219784 0.038 Uiso 1 calc . .
C28 C 0.3260(3) 0.1499(3) 0.2078(3) 0.0180(6) Uani 1 d . .
P1 P 0.44240(7) 0.27424(7) 0.30648(6) 0.01372(15) Uani 1 d . .
IR1 Ir 0.42809(2) 0.45049(2) 0.15676(2) 0.01337(4) Uani 1 d . .
SI1 Si 0.22022(8) 0.42178(8) 0.15089(7) 0.01622(17) Uani 1 d . .
SI2 Si 0.37911(8) 0.56448(8) 0.28238(7) 0.01721(18) Uani 1 d . .
CL1 Cl 0.43926(7) 0.64423(7) -0.00384(6) 0.01775(15) Uani 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 C28 1.499(4) . ?
C1 SI1 1.907(3) . ?
C2 C18 1.395(4) . ?
C2 C28 1.412(4) . ?
C2 P1 1.815(3) . ?
C3 SI1 1.879(3) . ?
C4 C5 1.386(4) . ?
C4 C26 1.389(4) . ?
C5 C6 1.380(5) . ?
C6 C7 1.379(5) . ?
C7 C8 1.389(4) . ?
C8 C26 1.388(4) . ?
C9 C14 1.376(4) . ?
C9 C10 1.395(4) . ?
C9 P1 1.822(3) . ?
C10 C11 1.388(4) . ?
C11 C12 1.384(5) . ?
C12 C13 1.381(5) . ?
C13 C14 1.410(4) . ?
C14 C15 1.521(4) . ?
C15 SI2 1.901(3) . ?
C16 SI2 1.890(3) . ?
C17 SI2 1.873(4) . ?
C18 C19 1.386(4) . ?
C19 C20 1.386(4) . ?
C20 C21 1.381(5) . ?
C21 C28 1.395(4) . ?
C23 C25 1.355(8) . ?
C23 C24 1.384(7) . ?
C24 C25 1.372(7) 2 ?
C25 C24 1.372(7) 2 ?
C26 P1 1.825(3) . ?
C27 SI1 1.871(3) . ?
P1 IR1 2.2056(8) . ?
IR1 SI1 2.2980(8) . ?
IR1 SI2 2.3031(8) . ?
IR1 CL1 2.4120(7) . ?
IR1 CL1 2.5534(7) 2_665 ?
CL1 IR1 2.5534(7) 2_665 ?

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
C28 C1 SI1 119.7(2) . . ?
C18 C2 C28 119.7(3) . . ?
C18 C2 P1 121.4(2) . . ?
C28 C2 P1 118.5(2) . . ?
C5 C4 C26 120.5(3) . . ?
C6 C5 C4 119.9(3) . . ?
C7 C6 C5 120.2(3) . . ?
C6 C7 C8 119.9(3) . . ?
C26 C8 C7 120.4(3) . . ?
C14 C9 C10 119.8(3) . . ?
C14 C9 P1 120.6(2) . . ?
C10 C9 P1 119.6(2) . . ?
C11 C10 C9 121.2(3) . . ?
C12 C11 C10 118.9(3) . . ?
C13 C12 C11 120.4(3) . . ?
C12 C13 C14 120.5(3) . . ?
C9 C14 C13 119.1(3) . . ?
C9 C14 C15 122.5(3) . . ?
C13 C14 C15 118.1(3) . . ?
C14 C15 SI2 118.7(2) . . ?
C19 C18 C2 121.1(3) . . ?
C20 C19 C18 119.4(3) . . ?
C21 C20 C19 120.1(3) . . ?
C20 C21 C28 121.8(3) . . ?
C25 C23 C24 119.4(5) . . ?
C25 C24 C23 119.4(5) 2 . ?
C23 C25 C24 121.2(5) . 2 ?
C8 C26 C4 119.1(3) . . ?
C8 C26 P1 122.8(2) . . ?
C4 C26 P1 118.2(2) . . ?
C21 C28 C2 117.9(3) . . ?
C21 C28 C1 120.7(3) . . ?
C2 C28 C1 121.4(3) . . ?
C2 P1 C9 106.12(13) . . ?
C2 P1 C26 105.26(14) . . ?
C9 P1 C26 104.06(13) . . ?
C2 P1 IR1 109.64(10) . . ?
C9 P1 IR1 119.85(11) . . ?
C26 P1 IR1 110.85(10) . . ?
P1 IR1 SI1 86.84(3) . . ?
P1 IR1 SI2 89.81(3) . . ?
SI1 IR1 SI2 100.16(3) . . ?
P1 IR1 CL1 173.00(2) . . ?
SI1 IR1 CL1 100.17(3) . . ?
SI2 IR1 CL1 88.93(3) . . ?
P1 IR1 CL1 96.86(3) . 2_665 ?
SI1 IR1 CL1 100.24(3) . 2_665 ?
SI2 IR1 CL1 158.84(3) . 2_665 ?
CL1 IR1 CL1 82.01(3) . 2_665 ?
C27 SI1 C3 106.97(16) . . ?
C27 SI1 C1 103.63(15) . . ?
C3 SI1 C1 105.82(15) . . ?
C27 SI1 IR1 120.31(11) . . ?
C3 SI1 IR1 106.95(10) . . ?
C1 SI1 IR1 112.23(9) . . ?
C17 SI2 C16 107.59(15) . . ?
C17 SI2 C15 108.38(16) . . ?
C16 SI2 C15 102.75(14) . . ?
C17 SI2 IR1 119.46(11) . . ?
C16 SI2 IR1 101.74(10) . . ?
C15 SI2 IR1 115.07(11) . . ?
IR1 CL1 IR1 97.99(3) . 2_665 ?

# 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_cynthia280618
_database_code_depnum_ccdc_archive 'CCDC 1939176'
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_date             2018-06-29T11:34:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C36 H59 Cl Ir O6 P3 Si2, C4 H8 O'
_chemical_formula_sum            'C40 H67 Cl Ir O7 P3 Si2'
_chemical_formula_weight         1036.67
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   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                   10.171(3)
_cell_length_b                   15.591(5)
_cell_length_c                   28.733(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.251(8)
_cell_angle_gamma                90
_cell_volume                     4553(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9831
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.5
_cell_measurement_wavelength     0.71073

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


_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2120
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.194
_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  0.6701
_exptl_absorpt_correction_T_max  0.7460

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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  0.0558
_diffrn_reflns_av_unetI/netI     0.031
_diffrn_reflns_number            106334
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.486
_diffrn_reflns_theta_max         29.904
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             13093
_reflns_number_gt                11437
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+6.4502P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13093
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0594
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   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'
O O 0.0106 0.006 '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'

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
IR1 Ir 0.91031(2) 0.79123(2) 0.13596(2) 0.00892(3) Uani 1 1 d . . . . .
CL1 Cl 1.05610(6) 0.88884(4) 0.09034(2) 0.01621(12) Uani 1 1 d . . . . .
P1 P 0.72532(6) 0.83905(4) 0.09165(2) 0.01158(12) Uani 1 1 d . . . . .
P2 P 0.95281(6) 0.67268(4) 0.08447(2) 0.00986(11) Uani 1 1 d . . . . .
P3 P 0.87933(6) 0.88520(4) 0.19383(2) 0.01110(11) Uani 1 1 d . . . . .
SI1 Si 0.78120(6) 0.69535(4) 0.18004(2) 0.00999(12) Uani 1 1 d . . . . .
SI2 Si 1.12673(7) 0.75629(4) 0.17197(2) 0.01184(13) Uani 1 1 d . . . . .
O1 O 0.74405(18) 0.90637(12) 0.04988(6) 0.0154(4) Uani 1 1 d . . . . .
O2 O 0.65424(19) 0.76439(12) 0.06264(6) 0.0179(4) Uani 1 1 d . . . . .
O3 O 0.61486(17) 0.88512(12) 0.12105(6) 0.0152(4) Uani 1 1 d . . . . .
O4 O 0.73464(17) 0.88845(11) 0.21304(6) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.97106(17) 0.86351(11) 0.23879(6) 0.0139(3) Uani 1 1 d . . . . .
O6 O 0.89928(18) 0.98531(11) 0.18499(6) 0.0157(4) Uani 1 1 d . . . . .
O7 O 0.4837(3) 0.29530(18) 0.12260(11) 0.0540(8) Uani 1 1 d . . . . .
C1 C 0.7780(3) 0.99553(17) 0.05796(10) 0.0208(6) Uani 1 1 d . . . . .
H2 H 0.874884 1.002397 0.059048 0.025 Uiso 1 1 calc R U . . .
H1 H 0.744819 1.014482 0.088216 0.025 Uiso 1 1 calc R U . . .
C2 C 0.7178(4) 1.0493(2) 0.01929(15) 0.0499(11) Uani 1 1 d . . . . .
H3 H 0.754858 1.032454 -0.010329 0.075 Uiso 1 1 calc R U . . .
H5 H 0.736808 1.10992 0.025399 0.075 Uiso 1 1 calc R U . . .
H4 H 0.622291 1.040407 0.017577 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5865(3) 0.76707(18) 0.01709(9) 0.0198(5) Uani 1 1 d . . . . .
H10 H 0.642087 0.74042 -0.006463 0.024 Uiso 1 1 calc R U . . .
H6 H 0.569507 0.827357 0.007852 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4585(3) 0.7193(2) 0.01933(11) 0.0276(7) Uani 1 1 d . . . . .
H8 H 0.474932 0.661951 0.0323 0.041 Uiso 1 1 calc R U . . .
H9 H 0.418207 0.714027 -0.012091 0.041 Uiso 1 1 calc R U . . .
H7 H 0.398961 0.750649 0.039226 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4868(3) 0.90650(18) 0.09978(10) 0.0191(5) Uani 1 1 d . . . . .
H11 H 0.423374 0.860015 0.105812 0.023 Uiso 1 1 calc R U . . .
H12 H 0.493914 0.912158 0.065652 0.023 Uiso 1 1 calc R U . . .
C6 C 0.4384(3) 0.9893(2) 0.11961(12) 0.0274(6) Uani 1 1 d . . . . .
H13 H 0.435078 0.984245 0.153546 0.041 Uiso 1 1 calc R U . . .
H15 H 0.350123 1.001781 0.106445 0.041 Uiso 1 1 calc R U . . .
H14 H 0.49838 1.03584 0.1118 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8095(2) 0.57924(15) 0.16211(8) 0.0124(4) Uani 1 1 d . . . . .
H16 H 0.905008 0.566811 0.164431 0.015 Uiso 1 1 calc R U . . .
H38 H 0.765507 0.540792 0.184076 0.015 Uiso 1 1 calc R U . . .
C8 C 0.7588(2) 0.56027(15) 0.11368(8) 0.0112(4) Uani 1 1 d . . . . .
C9 C 0.6565(2) 0.50164(16) 0.10582(9) 0.0149(5) Uani 1 1 d . . . . .
H37 H 0.616647 0.475977 0.131729 0.018 Uiso 1 1 calc R U . . .
C10 C 0.6117(3) 0.47992(17) 0.06109(10) 0.0172(5) Uani 1 1 d . . . . .
H36 H 0.54271 0.439315 0.05665 0.021 Uiso 1 1 calc R U . . .
C11 C 0.6680(3) 0.51777(17) 0.02277(9) 0.0167(5) Uani 1 1 d . . . . .
H17 H 0.638239 0.502909 -0.007924 0.02 Uiso 1 1 calc R U . . .
C12 C 0.7678(2) 0.57717(16) 0.02980(9) 0.0143(5) Uani 1 1 d . . . . .
H18 H 0.805945 0.603149 0.003645 0.017 Uiso 1 1 calc R U . . .
C13 C 0.8134(2) 0.59971(15) 0.07460(8) 0.0109(4) Uani 1 1 d . . . . .
C14 C 1.0822(2) 0.59287(15) 0.09928(8) 0.0117(4) Uani 1 1 d . . . . .
C15 C 1.0609(2) 0.50502(16) 0.09063(9) 0.0138(5) Uani 1 1 d . . . . .
H19 H 0.976583 0.486142 0.079482 0.017 Uiso 1 1 calc R U . . .
C16 C 1.1611(3) 0.44544(16) 0.09814(9) 0.0156(5) Uani 1 1 d . . . . .
H20 H 1.145611 0.38635 0.092001 0.019 Uiso 1 1 calc R U . . .
C17 C 1.2840(3) 0.47287(17) 0.11466(9) 0.0174(5) Uani 1 1 d . . . . .
H21 H 1.352756 0.432472 0.120274 0.021 Uiso 1 1 calc R U . . .
C18 C 1.3064(2) 0.55939(17) 0.12299(9) 0.0164(5) Uani 1 1 d . . . . .
H22 H 1.390668 0.577509 0.134532 0.02 Uiso 1 1 calc R U . . .
C19 C 1.2074(2) 0.62064(16) 0.11474(9) 0.0131(5) Uani 1 1 d . . . . .
C20 C 1.2337(2) 0.71326(16) 0.12342(9) 0.0147(5) Uani 1 1 d . . . . .
H30 H 1.214738 0.746086 0.094435 0.018 Uiso 1 1 calc R U . . .
H29 H 1.327772 0.721345 0.132492 0.018 Uiso 1 1 calc R U . . .
C21 C 1.1438(3) 0.67188(18) 0.21898(9) 0.0189(5) Uani 1 1 d . . . . .
H23 H 1.236146 0.654281 0.222671 0.028 Uiso 1 1 calc R U . . .
H25 H 1.089561 0.622065 0.210218 0.028 Uiso 1 1 calc R U . . .
H24 H 1.114635 0.695518 0.248447 0.028 Uiso 1 1 calc R U . . .
C22 C 1.2385(3) 0.84463(17) 0.19507(9) 0.0177(5) Uani 1 1 d . . . . .
H27 H 1.199737 0.871253 0.222228 0.027 Uiso 1 1 calc R U . . .
H28 H 1.248971 0.887965 0.17079 0.027 Uiso 1 1 calc R U . . .
H26 H 1.324664 0.820508 0.204178 0.027 Uiso 1 1 calc R U . . .
C23 C 1.0004(2) 0.70133(16) 0.02538(8) 0.0129(4) Uani 1 1 d . . . . .
C24 C 0.9434(3) 0.77245(17) 0.00316(9) 0.0180(5) Uani 1 1 d . . . . .
H35 H 0.882965 0.807098 0.019146 0.022 Uiso 1 1 calc R U . . .
C25 C 0.9742(3) 0.79306(18) -0.04226(9) 0.0214(5) Uani 1 1 d . . . . .
H34 H 0.932639 0.840594 -0.057391 0.026 Uiso 1 1 calc R U . . .
C26 C 1.0652(3) 0.74466(18) -0.06559(9) 0.0190(5) Uani 1 1 d . . . . .
H33 H 1.087345 0.759593 -0.096368 0.023 Uiso 1 1 calc R U . . .
C27 C 1.1235(3) 0.67455(17) -0.04374(9) 0.0174(5) Uani 1 1 d . . . . .
H32 H 1.18591 0.641198 -0.059569 0.021 Uiso 1 1 calc R U . . .
C28 C 1.0911(3) 0.65263(16) 0.00136(9) 0.0153(5) Uani 1 1 d . . . . .
H31 H 1.131133 0.604029 0.015977 0.018 Uiso 1 1 calc R U . . .
C29 C 0.5969(2) 0.70600(17) 0.17288(9) 0.0164(5) Uani 1 1 d . . . . .
H41 H 0.554709 0.660846 0.190748 0.025 Uiso 1 1 calc R U . . .
H39 H 0.570268 0.700414 0.139867 0.025 Uiso 1 1 calc R U . . .
H40 H 0.569831 0.762278 0.184306 0.025 Uiso 1 1 calc R U . . .
C30 C 0.8080(3) 0.69279(16) 0.24556(9) 0.0156(5) Uani 1 1 d . . . . .
H43 H 0.773435 0.745587 0.258963 0.023 Uiso 1 1 calc R U . . .
H44 H 0.902382 0.688229 0.253452 0.023 Uiso 1 1 calc R U . . .
H42 H 0.762136 0.643213 0.258203 0.023 Uiso 1 1 calc R U . . .
C31 C 0.6710(3) 0.96572(17) 0.22907(10) 0.0199(5) Uani 1 1 d . . . . .
H49 H 0.639418 1.000666 0.202117 0.024 Uiso 1 1 calc R U . . .
H48 H 0.734021 1.0005 0.248211 0.024 Uiso 1 1 calc R U . . .
C32 C 0.5564(3) 0.9393(2) 0.25774(12) 0.0285(7) Uani 1 1 d . . . . .
H45 H 0.494076 0.90543 0.238411 0.043 Uiso 1 1 calc R U . . .
H46 H 0.512121 0.990559 0.26912 0.043 Uiso 1 1 calc R U . . .
H47 H 0.588546 0.904658 0.284283 0.043 Uiso 1 1 calc R U . . .
C33 C 0.9562(3) 0.90166(17) 0.28426(9) 0.0185(5) Uani 1 1 d . . . . .
H54 H 0.868704 0.887632 0.296156 0.022 Uiso 1 1 calc R U . . .
H53 H 0.964558 0.964818 0.282412 0.022 Uiso 1 1 calc R U . . .
C34 C 1.0635(3) 0.86506(18) 0.31591(9) 0.0207(6) Uani 1 1 d . . . . .
H50 H 1.052021 0.802833 0.318348 0.031 Uiso 1 1 calc R U . . .
H51 H 1.058909 0.890981 0.346877 0.031 Uiso 1 1 calc R U . . .
H52 H 1.149288 0.87754 0.30311 0.031 Uiso 1 1 calc R U . . .
C35 C 1.0288(3) 1.02340(17) 0.18248(10) 0.0189(5) Uani 1 1 d . . . . .
H59 H 1.089142 0.983604 0.16705 0.023 Uiso 1 1 calc R U . . .
H55 H 1.065493 1.036013 0.21416 0.023 Uiso 1 1 calc R U . . .
C36 C 1.0133(3) 1.10475(18) 0.15484(10) 0.0257(6) Uani 1 1 d . . . . .
H58 H 0.979841 1.091191 0.123236 0.039 Uiso 1 1 calc R U . . .
H57 H 1.098765 1.13338 0.153329 0.039 Uiso 1 1 calc R U . . .
H56 H 0.951065 1.142762 0.169906 0.039 Uiso 1 1 calc R U . . .
C37 C 0.6268(4) 0.2092(3) 0.16807(17) 0.0578(12) Uani 1 1 d . . . . .
H66 H 0.684725 0.241439 0.190351 0.069 Uiso 1 1 calc R U . . .
H60 H 0.665915 0.15197 0.162903 0.069 Uiso 1 1 calc R U . . .
C38 C 0.4895(4) 0.2007(2) 0.18628(13) 0.0405(8) Uani 1 1 d . . . . .
H65 H 0.480997 0.233678 0.215447 0.049 Uiso 1 1 calc R U . . .
H63 H 0.467612 0.139859 0.192169 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4013(4) 0.2376(2) 0.14733(15) 0.0418(9) Uani 1 1 d . . . . .
H64 H 0.367139 0.191437 0.126482 0.05 Uiso 1 1 calc R U . . .
H61 H 0.325917 0.2686 0.160172 0.05 Uiso 1 1 calc R U . . .
C40 C 0.6094(4) 0.2562(3) 0.12377(16) 0.0532(12) Uani 1 1 d . . . . .
H67 H 0.678723 0.300412 0.12146 0.064 Uiso 1 1 calc R U . . .
H62 H 0.616199 0.216194 0.097213 0.064 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
IR1 P3 2.2476(8) . ?
IR1 P1 2.3512(8) . ?
IR1 SI1 2.3861(8) . ?
IR1 P2 2.4170(8) . ?
IR1 SI2 2.4564(9) . ?
IR1 CL1 2.5270(8) . ?
P1 O2 1.5891(19) . ?
P1 O3 1.6019(19) . ?
P1 O1 1.6114(19) . ?
P2 C13 1.831(2) . ?
P2 C23 1.839(3) . ?
P2 C14 1.849(2) . ?
P3 O4 1.5926(19) . ?
P3 O6 1.5957(19) . ?
P3 O5 1.5997(18) . ?
SI1 C29 1.885(3) . ?
SI1 C30 1.892(3) . ?
SI1 C7 1.907(3) . ?
SI2 C21 1.889(3) . ?
SI2 C22 1.889(3) . ?
SI2 C20 1.923(3) . ?
O1 C1 1.449(3) . ?
O2 C3 1.456(3) . ?
O3 C5 1.456(3) . ?
O4 C31 1.451(3) . ?
O5 C33 1.449(3) . ?
O6 C35 1.449(3) . ?
O7 C40 1.416(5) . ?
O7 C39 1.437(4) . ?
C1 C2 1.503(4) . ?
C1 H2 0.99 . ?
C1 H1 0.99 . ?
C2 H3 0.98 . ?
C2 H5 0.98 . ?
C2 H4 0.98 . ?
C3 C4 1.504(4) . ?
C3 H10 0.99 . ?
C3 H6 0.99 . ?
C4 H8 0.98 . ?
C4 H9 0.98 . ?
C4 H7 0.98 . ?
C5 C6 1.502(4) . ?
C5 H11 0.99 . ?
C5 H12 0.99 . ?
C6 H13 0.98 . ?
C6 H15 0.98 . ?
C6 H14 0.98 . ?
C7 C8 1.495(3) . ?
C7 H16 0.99 . ?
C7 H38 0.99 . ?
C8 C9 1.396(3) . ?
C8 C13 1.413(3) . ?
C9 C10 1.389(4) . ?
C9 H37 0.95 . ?
C10 C11 1.392(4) . ?
C10 H36 0.95 . ?
C11 C12 1.382(4) . ?
C11 H17 0.95 . ?
C12 C13 1.396(3) . ?
C12 H18 0.95 . ?
C14 C19 1.400(3) . ?
C14 C15 1.407(3) . ?
C15 C16 1.390(3) . ?
C15 H19 0.95 . ?
C16 C17 1.387(4) . ?
C16 H20 0.95 . ?
C17 C18 1.387(4) . ?
C17 H21 0.95 . ?
C18 C19 1.401(3) . ?
C18 H22 0.95 . ?
C19 C20 1.488(3) . ?
C20 H30 0.99 . ?
C20 H29 0.99 . ?
C21 H23 0.98 . ?
C21 H25 0.98 . ?
C21 H24 0.98 . ?
C22 H27 0.98 . ?
C22 H28 0.98 . ?
C22 H26 0.98 . ?
C23 C24 1.395(4) . ?
C23 C28 1.398(3) . ?
C24 C25 1.392(4) . ?
C24 H35 0.95 . ?
C25 C26 1.387(4) . ?
C25 H34 0.95 . ?
C26 C27 1.382(4) . ?
C26 H33 0.95 . ?
C27 C28 1.392(4) . ?
C27 H32 0.95 . ?
C28 H31 0.95 . ?
C29 H41 0.98 . ?
C29 H39 0.98 . ?
C29 H40 0.98 . ?
C30 H43 0.98 . ?
C30 H44 0.98 . ?
C30 H42 0.98 . ?
C31 C32 1.511(4) . ?
C31 H49 0.99 . ?
C31 H48 0.99 . ?
C32 H45 0.98 . ?
C32 H46 0.98 . ?
C32 H47 0.98 . ?
C33 C34 1.505(4) . ?
C33 H54 0.99 . ?
C33 H53 0.99 . ?
C34 H50 0.98 . ?
C34 H51 0.98 . ?
C34 H52 0.98 . ?
C35 C36 1.501(4) . ?
C35 H59 0.99 . ?
C35 H55 0.99 . ?
C36 H58 0.98 . ?
C36 H57 0.98 . ?
C36 H56 0.98 . ?
C37 C40 1.473(6) . ?
C37 C38 1.517(5) . ?
C37 H66 0.99 . ?
C37 H60 0.99 . ?
C38 C39 1.519(5) . ?
C38 H65 0.99 . ?
C38 H63 0.99 . ?
C39 H64 0.99 . ?
C39 H61 0.99 . ?
C40 H67 0.99 . ?
C40 H62 0.99 . ?

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
P3 IR1 P1 93.52(3) . . ?
P3 IR1 SI1 85.39(3) . . ?
P1 IR1 SI1 92.33(3) . . ?
P3 IR1 P2 170.03(2) . . ?
P1 IR1 P2 93.99(3) . . ?
SI1 IR1 P2 87.77(3) . . ?
P3 IR1 SI2 88.98(3) . . ?
P1 IR1 SI2 169.48(2) . . ?
SI1 IR1 SI2 98.06(3) . . ?
P2 IR1 SI2 84.80(3) . . ?
P3 IR1 CL1 95.36(3) . . ?
P1 IR1 CL1 90.09(3) . . ?
SI1 IR1 CL1 177.42(2) . . ?
P2 IR1 CL1 91.16(3) . . ?
SI2 IR1 CL1 79.50(3) . . ?
O2 P1 O3 106.92(10) . . ?
O2 P1 O1 98.68(10) . . ?
O3 P1 O1 101.93(10) . . ?
O2 P1 IR1 112.93(8) . . ?
O3 P1 IR1 114.80(7) . . ?
O1 P1 IR1 119.63(7) . . ?
C13 P2 C23 103.79(11) . . ?
C13 P2 C14 99.06(11) . . ?
C23 P2 C14 99.49(11) . . ?
C13 P2 IR1 114.45(8) . . ?
C23 P2 IR1 116.06(8) . . ?
C14 P2 IR1 121.11(8) . . ?
O4 P3 O6 98.57(10) . . ?
O4 P3 O5 104.14(10) . . ?
O6 P3 O5 105.16(10) . . ?
O4 P3 IR1 115.81(7) . . ?
O6 P3 IR1 119.83(8) . . ?
O5 P3 IR1 111.43(7) . . ?
C29 SI1 C30 102.37(12) . . ?
C29 SI1 C7 102.37(11) . . ?
C30 SI1 C7 103.37(11) . . ?
C29 SI1 IR1 116.91(9) . . ?
C30 SI1 IR1 118.72(8) . . ?
C7 SI1 IR1 111.06(8) . . ?
C21 SI2 C22 102.68(13) . . ?
C21 SI2 C20 103.71(12) . . ?
C22 SI2 C20 99.18(12) . . ?
C21 SI2 IR1 120.77(9) . . ?
C22 SI2 IR1 120.19(9) . . ?
C20 SI2 IR1 107.15(8) . . ?
C1 O1 P1 122.68(16) . . ?
C3 O2 P1 129.81(17) . . ?
C5 O3 P1 121.05(16) . . ?
C31 O4 P3 124.49(16) . . ?
C33 O5 P3 124.28(16) . . ?
C35 O6 P3 122.03(16) . . ?
C40 O7 C39 105.2(3) . . ?
O1 C1 C2 109.2(2) . . ?
O1 C1 H2 109.8 . . ?
C2 C1 H2 109.8 . . ?
O1 C1 H1 109.8 . . ?
C2 C1 H1 109.8 . . ?
H2 C1 H1 108.3 . . ?
C1 C2 H3 109.5 . . ?
C1 C2 H5 109.5 . . ?
H3 C2 H5 109.5 . . ?
C1 C2 H4 109.5 . . ?
H3 C2 H4 109.5 . . ?
H5 C2 H4 109.5 . . ?
O2 C3 C4 109.1(2) . . ?
O2 C3 H10 109.9 . . ?
C4 C3 H10 109.9 . . ?
O2 C3 H6 109.9 . . ?
C4 C3 H6 109.9 . . ?
H10 C3 H6 108.3 . . ?
C3 C4 H8 109.5 . . ?
C3 C4 H9 109.5 . . ?
H8 C4 H9 109.5 . . ?
C3 C4 H7 109.5 . . ?
H8 C4 H7 109.5 . . ?
H9 C4 H7 109.5 . . ?
O3 C5 C6 109.8(2) . . ?
O3 C5 H11 109.7 . . ?
C6 C5 H11 109.7 . . ?
O3 C5 H12 109.7 . . ?
C6 C5 H12 109.7 . . ?
H11 C5 H12 108.2 . . ?
C5 C6 H13 109.5 . . ?
C5 C6 H15 109.5 . . ?
H13 C6 H15 109.5 . . ?
C5 C6 H14 109.5 . . ?
H13 C6 H14 109.5 . . ?
H15 C6 H14 109.5 . . ?
C8 C7 SI1 112.90(17) . . ?
C8 C7 H16 109 . . ?
SI1 C7 H16 109 . . ?
C8 C7 H38 109 . . ?
SI1 C7 H38 109 . . ?
H16 C7 H38 107.8 . . ?
C9 C8 C13 118.0(2) . . ?
C9 C8 C7 120.5(2) . . ?
C13 C8 C7 121.5(2) . . ?
C10 C9 C8 121.6(2) . . ?
C10 C9 H37 119.2 . . ?
C8 C9 H37 119.2 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H36 120.1 . . ?
C11 C10 H36 120.1 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H17 120.3 . . ?
C10 C11 H17 120.3 . . ?
C11 C12 C13 121.3(2) . . ?
C11 C12 H18 119.4 . . ?
C13 C12 H18 119.4 . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 P2 121.78(19) . . ?
C8 C13 P2 118.26(18) . . ?
C19 C14 C15 119.3(2) . . ?
C19 C14 P2 119.68(18) . . ?
C15 C14 P2 120.71(19) . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H19 119.5 . . ?
C14 C15 H19 119.5 . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H20 120.2 . . ?
C15 C16 H20 120.2 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H21 120.1 . . ?
C18 C17 H21 120.1 . . ?
C17 C18 C19 121.5(2) . . ?
C17 C18 H22 119.3 . . ?
C19 C18 H22 119.3 . . ?
C14 C19 C18 118.8(2) . . ?
C14 C19 C20 120.5(2) . . ?
C18 C19 C20 120.7(2) . . ?
C19 C20 SI2 110.93(17) . . ?
C19 C20 H30 109.5 . . ?
SI2 C20 H30 109.5 . . ?
C19 C20 H29 109.5 . . ?
SI2 C20 H29 109.5 . . ?
H30 C20 H29 108 . . ?
SI2 C21 H23 109.5 . . ?
SI2 C21 H25 109.5 . . ?
H23 C21 H25 109.5 . . ?
SI2 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
H25 C21 H24 109.5 . . ?
SI2 C22 H27 109.5 . . ?
SI2 C22 H28 109.5 . . ?
H27 C22 H28 109.5 . . ?
SI2 C22 H26 109.5 . . ?
H27 C22 H26 109.5 . . ?
H28 C22 H26 109.5 . . ?
C24 C23 C28 118.5(2) . . ?
C24 C23 P2 119.73(19) . . ?
C28 C23 P2 121.79(19) . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H35 119.7 . . ?
C23 C24 H35 119.7 . . ?
C26 C25 C24 120.4(3) . . ?
C26 C25 H34 119.8 . . ?
C24 C25 H34 119.8 . . ?
C27 C26 C25 119.5(2) . . ?
C27 C26 H33 120.2 . . ?
C25 C26 H33 120.2 . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H32 119.9 . . ?
C28 C27 H32 119.9 . . ?
C27 C28 C23 120.7(2) . . ?
C27 C28 H31 119.6 . . ?
C23 C28 H31 119.6 . . ?
SI1 C29 H41 109.5 . . ?
SI1 C29 H39 109.5 . . ?
H41 C29 H39 109.5 . . ?
SI1 C29 H40 109.5 . . ?
H41 C29 H40 109.5 . . ?
H39 C29 H40 109.5 . . ?
SI1 C30 H43 109.5 . . ?
SI1 C30 H44 109.5 . . ?
H43 C30 H44 109.5 . . ?
SI1 C30 H42 109.5 . . ?
H43 C30 H42 109.5 . . ?
H44 C30 H42 109.5 . . ?
O4 C31 C32 108.1(2) . . ?
O4 C31 H49 110.1 . . ?
C32 C31 H49 110.1 . . ?
O4 C31 H48 110.1 . . ?
C32 C31 H48 110.1 . . ?
H49 C31 H48 108.4 . . ?
C31 C32 H45 109.5 . . ?
C31 C32 H46 109.5 . . ?
H45 C32 H46 109.5 . . ?
C31 C32 H47 109.5 . . ?
H45 C32 H47 109.5 . . ?
H46 C32 H47 109.5 . . ?
O5 C33 C34 106.9(2) . . ?
O5 C33 H54 110.3 . . ?
C34 C33 H54 110.3 . . ?
O5 C33 H53 110.3 . . ?
C34 C33 H53 110.3 . . ?
H54 C33 H53 108.6 . . ?
C33 C34 H50 109.5 . . ?
C33 C34 H51 109.5 . . ?
H50 C34 H51 109.5 . . ?
C33 C34 H52 109.5 . . ?
H50 C34 H52 109.5 . . ?
H51 C34 H52 109.5 . . ?
O6 C35 C36 107.2(2) . . ?
O6 C35 H59 110.3 . . ?
C36 C35 H59 110.3 . . ?
O6 C35 H55 110.3 . . ?
C36 C35 H55 110.3 . . ?
H59 C35 H55 108.5 . . ?
C35 C36 H58 109.5 . . ?
C35 C36 H57 109.5 . . ?
H58 C36 H57 109.5 . . ?
C35 C36 H56 109.5 . . ?
H58 C36 H56 109.5 . . ?
H57 C36 H56 109.5 . . ?
C40 C37 C38 105.1(3) . . ?
C40 C37 H66 110.7 . . ?
C38 C37 H66 110.7 . . ?
C40 C37 H60 110.7 . . ?
C38 C37 H60 110.7 . . ?
H66 C37 H60 108.8 . . ?
C37 C38 C39 103.8(3) . . ?
C37 C38 H65 111 . . ?
C39 C38 H65 111 . . ?
C37 C38 H63 111 . . ?
C39 C38 H63 111 . . ?
H65 C38 H63 109 . . ?
O7 C39 C38 105.2(3) . . ?
O7 C39 H64 110.7 . . ?
C38 C39 H64 110.7 . . ?
O7 C39 H61 110.7 . . ?
C38 C39 H61 110.7 . . ?
H64 C39 H61 108.8 . . ?
O7 C40 C37 108.2(3) . . ?
O7 C40 H67 110.1 . . ?
C37 C40 H67 110.1 . . ?
O7 C40 H62 110.1 . . ?
C37 C40 H62 110.1 . . ?
H67 C40 H62 108.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H2 CL1 0.99 2.69 3.380(3) 127.5 .
C24 H35 O1 0.95 2.3 3.238(3) 171.5 .
C35 H59 CL1 0.99 2.66 3.398(3) 131.1 .
C1 H2 CL1 0.99 2.69 3.380(3) 127.5 .
C24 H35 O1 0.95 2.3 3.238(3) 171.5 .
C35 H59 CL1 0.99 2.66 3.398(3) 131.1 .

# 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_cynthia150318
_database_code_depnum_ccdc_archive 'CCDC 1939180'
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_date             2018-03-16T09:54:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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


_chemical_formula_moiety         'C48 H59 Cl Ir2 P2 Si4, 2(C6 H6)'
_chemical_formula_sum            'C60 H71 Cl Ir2 P2 Si4'
_chemical_formula_weight         1386.31
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2965(6)
_cell_length_b                   12.8675(6)
_cell_length_c                   18.4988(9)
_cell_angle_alpha                84.0860(10)
_cell_angle_beta                 87.7160(10)
_cell_angle_gamma                74.6470(10)
_cell_volume                     2807.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9239
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.32
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    4.964
_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  0.6538
_exptl_absorpt_correction_T_max  0.7457

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_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  0.038
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_number            62177
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.885
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             13948
_reflns_number_gt                12886
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'

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

_atom_sites_solution_hydrogens   mixed

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0060P)²+1.8867P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13948
_refine_ls_number_parameters     634
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0387
_refine_ls_wR_factor_gt          0.0377
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   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'
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'

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
IR1 Ir -0.10334(2) 0.83400(2) 0.74881(2) 0.00773(2) Uani 1 1 d . . . . .
IR2 Ir 0.06549(2) 0.64427(2) 0.72929(2) 0.00777(2) Uani 1 1 d . . . . .
CL1 Cl -0.00774(4) 0.70263(3) 0.85092(2) 0.01112(8) Uani 1 1 d . . . . .
P1 P 0.19202(4) 0.48268(4) 0.75940(2) 0.00841(8) Uani 1 1 d . . . . .
P2 P -0.22173(4) 0.96511(4) 0.80997(2) 0.00905(9) Uani 1 1 d . . . . .
SI1 Si 0.08686(5) 0.60611(4) 0.60807(3) 0.01234(10) Uani 1 1 d . . . . .
SI2 Si 0.20449(4) 0.73273(4) 0.73679(3) 0.01190(10) Uani 1 1 d . . . . .
SI3 Si -0.24152(4) 0.74394(4) 0.74427(3) 0.01096(10) Uani 1 1 d . . . . .
SI4 Si -0.14128(4) 0.94744(4) 0.64050(3) 0.01080(10) Uani 1 1 d . . . . .
C1 C 0.4406(2) 0.9957(2) 1.56445(14) 0.0381(6) Uani 1 1 d . . . . .
H1 H 0.399801 0.993013 1.609001 0.046 Uiso 1 1 calc R U . . .
C2 C 0.5194(2) 0.9149(2) 1.45753(15) 0.0382(6) Uani 1 1 d . . . . .
H3 H 0.533018 0.856191 1.4282 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4597(2) 0.9111(2) 1.52212(15) 0.0388(6) Uani 1 1 d . . . . .
H2 H 0.431927 0.850016 1.537216 0.047 Uiso 1 1 calc R U . . .
C4 C 0.7300(2) 0.2282(2) 1.00797(13) 0.0307(5) Uani 1 1 d . . . . .
H4 H 0.756712 0.154611 1.026779 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6246(2) 0.2654(2) 0.9779(2) 0.0508(8) Uani 1 1 d . . . . .
H6 H 0.578339 0.217265 0.975622 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5862(3) 0.3723(3) 0.9511(2) 0.0682(12) Uani 1 1 d . . . . .
H7 H 0.513377 0.397827 0.93035 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6527(3) 0.4424(2) 0.9543(2) 0.0528(9) Uani 1 1 d . . . . .
H5 H 0.625998 0.516127 0.93571 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7964(2) 0.29863(19) 1.01055(12) 0.0260(5) Uani 1 1 d . . . . .
H9 H 0.869691 0.273159 1.030674 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7577(2) 0.40540(19) 0.98427(14) 0.0299(5) Uani 1 1 d . . . . .
H8 H 0.803675 0.453676 0.986884 0.036 Uiso 1 1 calc R U . . .
C10 C 0.17439(15) 0.37255(14) 0.70969(10) 0.0108(3) Uani 1 1 d . . . . .
C11 C 0.15019(16) 0.28059(15) 0.74636(10) 0.0128(4) Uani 1 1 d . . . . .
H21 H 0.142317 0.275197 0.797808 0.015 Uiso 1 1 calc R U . . .
C12 C 0.13753(16) 0.19693(15) 0.70825(11) 0.0156(4) Uani 1 1 d . . . . .
H10 H 0.118726 0.135715 0.733387 0.019 Uiso 1 1 calc R U . . .
C13 C 0.15247(18) 0.20329(16) 0.63346(11) 0.0183(4) Uani 1 1 d . . . . .
H20 H 0.146169 0.145409 0.607304 0.022 Uiso 1 1 calc R U . . .
C14 C 0.17657(18) 0.29402(16) 0.59693(11) 0.0174(4) Uani 1 1 d . . . . .
H11 H 0.186633 0.29728 0.545644 0.021 Uiso 1 1 calc R U . . .
C15 C 0.18659(16) 0.38118(15) 0.63320(10) 0.0129(4) Uani 1 1 d . . . . .
C16 C 0.20520(17) 0.48080(15) 0.59154(10) 0.0140(4) Uani 1 1 d . . . . .
H12 H 0.21017 0.471086 0.539003 0.017 Uiso 1 1 calc R U . . .
H19 H 0.2778 0.491583 0.606008 0.017 Uiso 1 1 calc R U . . .
C17 C -0.04703(18) 0.56930(17) 0.58695(11) 0.0203(4) Uani 1 1 d . . . . .
H15 H -0.112649 0.626491 0.600267 0.03 Uiso 1 1 calc R U . . .
H14 H -0.04889 0.500726 0.614793 0.03 Uiso 1 1 calc R U . . .
H13 H -0.048797 0.56164 0.534884 0.03 Uiso 1 1 calc R U . . .
C18 C 0.10683(19) 0.70972(16) 0.53237(10) 0.0203(4) Uani 1 1 d . . . . .
H18 H 0.087816 0.689039 0.485911 0.03 Uiso 1 1 calc R U . . .
H17 H 0.185587 0.713107 0.530815 0.03 Uiso 1 1 calc R U . . .
H16 H 0.057462 0.780847 0.541082 0.03 Uiso 1 1 calc R U . . .
C19 C 0.18819(16) 0.42678(14) 0.85446(9) 0.0101(3) Uani 1 1 d . . . . .
C20 C 0.08420(16) 0.43475(15) 0.88980(10) 0.0129(4) Uani 1 1 d . . . . .
H22 H 0.01663 0.473516 0.86568 0.015 Uiso 1 1 calc R U . . .
C21 C 0.07917(17) 0.38635(15) 0.95992(10) 0.0150(4) Uani 1 1 d . . . . .
H26 H 0.008078 0.391469 0.983417 0.018 Uiso 1 1 calc R U . . .
C22 C 0.17726(18) 0.33050(16) 0.99597(10) 0.0170(4) Uani 1 1 d . . . . .
H23 H 0.173381 0.297698 1.044081 0.02 Uiso 1 1 calc R U . . .
C23 C 0.28072(17) 0.32267(16) 0.96173(10) 0.0168(4) Uani 1 1 d . . . . .
H24 H 0.347966 0.284838 0.986552 0.02 Uiso 1 1 calc R U . . .
C24 C 0.28682(16) 0.36998(15) 0.89103(10) 0.0130(4) Uani 1 1 d . . . . .
H25 H 0.358115 0.363671 0.867576 0.016 Uiso 1 1 calc R U . . .
C25 C 0.34229(15) 0.47474(15) 0.74750(10) 0.0113(3) Uani 1 1 d . . . . .
C26 C 0.38507(16) 0.55319(15) 0.77595(10) 0.0144(4) Uani 1 1 d . . . . .
C27 C 0.30845(16) 0.64933(15) 0.80721(11) 0.0145(4) Uani 1 1 d . . . . .
H34 H 0.353879 0.69482 0.824317 0.017 Uiso 1 1 calc R U . . .
H33 H 0.266699 0.624647 0.849514 0.017 Uiso 1 1 calc R U . . .
C28 C 0.14362(17) 0.86818(15) 0.77397(11) 0.0175(4) Uani 1 1 d . . . . .
H29 H 0.189389 0.917819 0.756734 0.026 Uiso 1 1 calc R U . . .
H27 H 0.143956 0.858312 0.827215 0.026 Uiso 1 1 calc R U . . .
H28 H 0.06602 0.898516 0.757217 0.026 Uiso 1 1 calc R U . . .
C29 C 0.29150(18) 0.75754(17) 0.65451(11) 0.0199(4) Uani 1 1 d . . . . .
H30 H 0.353176 0.785957 0.668718 0.03 Uiso 1 1 calc R U . . .
H31 H 0.244009 0.810219 0.619044 0.03 Uiso 1 1 calc R U . . .
H32 H 0.322819 0.689397 0.632767 0.03 Uiso 1 1 calc R U . . .
C30 C 0.50140(18) 0.53948(18) 0.77277(13) 0.0250(5) Uani 1 1 d . . . . .
H35 H 0.531941 0.591975 0.791006 0.03 Uiso 1 1 calc R U . . .
C31 C 0.57360(18) 0.45137(18) 0.74375(14) 0.0277(5) Uani 1 1 d . . . . .
H38 H 0.652698 0.443164 0.7434 0.033 Uiso 1 1 calc R U . . .
C32 C 0.53095(17) 0.37532(17) 0.71528(12) 0.0209(4) Uani 1 1 d . . . . .
H37 H 0.580203 0.315348 0.694664 0.025 Uiso 1 1 calc R U . . .
C33 C 0.41598(16) 0.38751(15) 0.71716(10) 0.0140(4) Uani 1 1 d . . . . .
H36 H 0.386446 0.335509 0.697421 0.017 Uiso 1 1 calc R U . . .
C34 C -0.17734(17) 0.59355(15) 0.76320(12) 0.0183(4) Uani 1 1 d . . . . .
H40 H -0.226333 0.554173 0.744069 0.028 Uiso 1 1 calc R U . . .
H39 H -0.169436 0.574636 0.815759 0.028 Uiso 1 1 calc R U . . .
H41 H -0.102937 0.57377 0.739584 0.028 Uiso 1 1 calc R U . . .
C35 C -0.33538(17) 0.76402(17) 0.66366(11) 0.0181(4) Uani 1 1 d . . . . .
H43 H -0.39182 0.72293 0.673953 0.027 Uiso 1 1 calc R U . . .
H44 H -0.28987 0.738493 0.621143 0.027 Uiso 1 1 calc R U . . .
H42 H -0.373471 0.84112 0.653778 0.027 Uiso 1 1 calc R U . . .
C36 C -0.34412(16) 0.78204(15) 0.82288(10) 0.0131(4) Uani 1 1 d . . . . .
H67 H -0.391398 0.7303 0.830471 0.016 Uiso 1 1 calc R U . . .
H66 H -0.301281 0.776949 0.867873 0.016 Uiso 1 1 calc R U . . .
C37 C -0.41831(16) 0.89437(15) 0.80840(10) 0.0123(4) Uani 1 1 d . . . . .
C38 C -0.53436(17) 0.91200(16) 0.79940(11) 0.0163(4) Uani 1 1 d . . . . .
H45 H -0.565806 0.851708 0.802531 0.02 Uiso 1 1 calc R U . . .
C39 C -0.60459(17) 1.01570(17) 0.78599(11) 0.0179(4) Uani 1 1 d . . . . .
H46 H -0.682944 1.025566 0.779088 0.021 Uiso 1 1 calc R U . . .
C40 C -0.56085(17) 1.10488(16) 0.78263(11) 0.0178(4) Uani 1 1 d . . . . .
H65 H -0.609167 1.176014 0.775084 0.021 Uiso 1 1 calc R U . . .
C41 C -0.44580(16) 1.08916(15) 0.79041(10) 0.0143(4) Uani 1 1 d . . . . .
H64 H -0.415527 1.150134 0.78809 0.017 Uiso 1 1 calc R U . . .
C42 C -0.37360(15) 0.98498(15) 0.80163(10) 0.0108(3) Uani 1 1 d . . . . .
C43 C -0.20622(17) 0.94837(15) 0.90933(10) 0.0128(4) Uani 1 1 d . . . . .
C44 C -0.29944(18) 0.96216(16) 0.95628(10) 0.0168(4) Uani 1 1 d . . . . .
H47 H -0.3733 0.981425 0.936965 0.02 Uiso 1 1 calc R U . . .
C45 C -0.2850(2) 0.94786(17) 1.03157(11) 0.0218(4) Uani 1 1 d . . . . .
H48 H -0.348955 0.95653 1.063173 0.026 Uiso 1 1 calc R U . . .
C46 C -0.1777(2) 0.92106(17) 1.06012(11) 0.0232(5) Uani 1 1 d . . . . .
H49 H -0.167839 0.911737 1.111277 0.028 Uiso 1 1 calc R U . . .
C47 C -0.08457(19) 0.90788(16) 1.01380(11) 0.0194(4) Uani 1 1 d . . . . .
H50 H -0.0109 0.889879 1.033322 0.023 Uiso 1 1 calc R U . . .
C48 C -0.09854(17) 0.92086(15) 0.93901(10) 0.0150(4) Uani 1 1 d . . . . .
H51 H -0.034202 0.910933 0.907722 0.018 Uiso 1 1 calc R U . . .
C49 C -0.19819(15) 1.09800(14) 0.78230(10) 0.0111(3) Uani 1 1 d . . . . .
C50 C -0.21024(15) 1.13971(14) 0.70823(10) 0.0116(3) Uani 1 1 d . . . . .
C51 C -0.17819(17) 1.23548(15) 0.68759(11) 0.0158(4) Uani 1 1 d . . . . .
H55 H -0.183443 1.263786 0.637977 0.019 Uiso 1 1 calc R U . . .
C52 C -0.13913(17) 1.28997(16) 0.73739(12) 0.0187(4) Uani 1 1 d . . . . .
H52 H -0.11685 1.353986 0.721579 0.022 Uiso 1 1 calc R U . . .
C53 C -0.13249(17) 1.25123(16) 0.81032(12) 0.0183(4) Uani 1 1 d . . . . .
H54 H -0.108097 1.289706 0.844866 0.022 Uiso 1 1 calc R U . . .
C54 C -0.16188(16) 1.15551(15) 0.83240(11) 0.0151(4) Uani 1 1 d . . . . .
H53 H -0.157214 1.128783 0.882313 0.018 Uiso 1 1 calc R U . . .
C55 C -0.24910(16) 1.08173(15) 0.65260(10) 0.0135(4) Uani 1 1 d . . . . .
H63 H -0.259732 1.127423 0.605659 0.016 Uiso 1 1 calc R U . . .
H62 H -0.322536 1.068205 0.668079 0.016 Uiso 1 1 calc R U . . .
C56 C -0.00913(17) 0.99210(16) 0.61390(11) 0.0165(4) Uani 1 1 d . . . . .
H58 H 0.052885 0.928612 0.605427 0.025 Uiso 1 1 calc R U . . .
H57 H 0.010858 1.029052 0.653129 0.025 Uiso 1 1 calc R U . . .
H56 H -0.022742 1.041738 0.569374 0.025 Uiso 1 1 calc R U . . .
C57 C -0.18588(19) 0.90093(17) 0.55588(10) 0.0193(4) Uani 1 1 d . . . . .
H61 H -0.266642 0.905133 0.559163 0.029 Uiso 1 1 calc R U . . .
H59 H -0.143124 0.825956 0.551086 0.029 Uiso 1 1 calc R U . . .
H60 H -0.171076 0.947505 0.513352 0.029 Uiso 1 1 calc R U . . .
C58 C 0.4422(3) 0.6054(3) 0.48060(17) 0.0494(8) Uani 1 1 d . . . . .
H68 H 0.401617 0.678197 0.46735 0.059 Uiso 1 1 calc R U . . .
C59 C 0.5325(3) 0.5839(3) 0.52592(16) 0.0458(7) Uani 1 1 d . . . . .
H69 H 0.555309 0.641589 0.543494 0.055 Uiso 1 1 calc R U . . .
C60 C 0.5900(3) 0.4779(3) 0.54588(16) 0.0484(8) Uani 1 1 d . . . . .
H70 H 0.651862 0.462387 0.577953 0.058 Uiso 1 1 calc R U . . .
HY1 H -0.026(2) 0.758(2) 0.6808(14) 0.037(8) Uiso 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
IR1 P2 2.2819(5) . ?
IR1 SI3 2.3046(5) . ?
IR1 SI4 2.3397(5) . ?
IR1 CL1 2.5049(4) . ?
IR1 IR2 2.79974(13) . ?
IR1 HY1 1.76(3) . ?
IR2 P1 2.2741(5) . ?
IR2 SI2 2.3061(5) . ?
IR2 SI1 2.3347(5) . ?
IR2 CL1 2.5031(4) . ?
IR2 HY1 1.77(3) . ?
P1 C25 1.8291(19) . ?
P1 C10 1.8298(19) . ?
P1 C19 1.8337(18) . ?
P2 C42 1.8272(19) . ?
P2 C49 1.8274(19) . ?
P2 C43 1.8400(19) . ?
SI1 C18 1.887(2) . ?
SI1 C17 1.895(2) . ?
SI1 C16 1.906(2) . ?
SI2 C29 1.875(2) . ?
SI2 C28 1.894(2) . ?
SI2 C27 1.898(2) . ?
SI3 C35 1.877(2) . ?
SI3 C34 1.888(2) . ?
SI3 C36 1.9025(19) . ?
SI4 C57 1.883(2) . ?
SI4 C56 1.893(2) . ?
SI4 C55 1.9070(19) . ?
C1 C3 1.371(4) . ?
C1 C2 1.385(4) 2_678 ?
C1 H1 0.95 . ?
C2 C3 1.380(4) . ?
C2 C1 1.385(4) 2_678 ?
C2 H3 0.95 . ?
C3 H2 0.95 . ?
C4 C5 1.376(4) . ?
C4 C8 1.376(3) . ?
C4 H4 0.95 . ?
C5 C6 1.377(4) . ?
C5 H6 0.95 . ?
C6 C7 1.375(4) . ?
C6 H7 0.95 . ?
C7 C9 1.371(4) . ?
C7 H5 0.95 . ?
C8 C9 1.373(3) . ?
C8 H9 0.95 . ?
C9 H8 0.95 . ?
C10 C11 1.398(3) . ?
C10 C15 1.413(2) . ?
C11 C12 1.391(3) . ?
C11 H21 0.95 . ?
C12 C13 1.385(3) . ?
C12 H10 0.95 . ?
C13 C14 1.383(3) . ?
C13 H20 0.95 . ?
C14 C15 1.399(3) . ?
C14 H11 0.95 . ?
C15 C16 1.492(3) . ?
C16 H12 0.99 . ?
C16 H19 0.99 . ?
C17 H15 0.98 . ?
C17 H14 0.98 . ?
C17 H13 0.98 . ?
C18 H18 0.98 . ?
C18 H17 0.98 . ?
C18 H16 0.98 . ?
C19 C20 1.397(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.386(3) . ?
C20 H22 0.95 . ?
C21 C22 1.386(3) . ?
C21 H26 0.95 . ?
C22 C23 1.382(3) . ?
C22 H23 0.95 . ?
C23 C24 1.393(3) . ?
C23 H24 0.95 . ?
C24 H25 0.95 . ?
C25 C33 1.395(3) . ?
C25 C26 1.409(3) . ?
C26 C30 1.394(3) . ?
C26 C27 1.496(3) . ?
C27 H34 0.99 . ?
C27 H33 0.99 . ?
C28 H29 0.98 . ?
C28 H27 0.98 . ?
C28 H28 0.98 . ?
C29 H30 0.98 . ?
C29 H31 0.98 . ?
C29 H32 0.98 . ?
C30 C31 1.384(3) . ?
C30 H35 0.95 . ?
C31 C32 1.382(3) . ?
C31 H38 0.95 . ?
C32 C33 1.380(3) . ?
C32 H37 0.95 . ?
C33 H36 0.95 . ?
C34 H40 0.98 . ?
C34 H39 0.98 . ?
C34 H41 0.98 . ?
C35 H43 0.98 . ?
C35 H44 0.98 . ?
C35 H42 0.98 . ?
C36 C37 1.495(3) . ?
C36 H67 0.99 . ?
C36 H66 0.99 . ?
C37 C38 1.398(3) . ?
C37 C42 1.408(3) . ?
C38 C39 1.388(3) . ?
C38 H45 0.95 . ?
C39 C40 1.385(3) . ?
C39 H46 0.95 . ?
C40 C41 1.386(3) . ?
C40 H65 0.95 . ?
C41 C42 1.398(3) . ?
C41 H64 0.95 . ?
C43 C44 1.394(3) . ?
C43 C48 1.396(3) . ?
C44 C45 1.398(3) . ?
C44 H47 0.95 . ?
C45 C46 1.385(3) . ?
C45 H48 0.95 . ?
C46 C47 1.387(3) . ?
C46 H49 0.95 . ?
C47 C48 1.388(3) . ?
C47 H50 0.95 . ?
C48 H51 0.95 . ?
C49 C54 1.398(3) . ?
C49 C50 1.418(3) . ?
C50 C51 1.403(3) . ?
C50 C55 1.493(3) . ?
C51 C52 1.385(3) . ?
C51 H55 0.95 . ?
C52 C53 1.387(3) . ?
C52 H52 0.95 . ?
C53 C54 1.391(3) . ?
C53 H54 0.95 . ?
C54 H53 0.95 . ?
C55 H63 0.99 . ?
C55 H62 0.99 . ?
C56 H58 0.98 . ?
C56 H57 0.98 . ?
C56 H56 0.98 . ?
C57 H61 0.98 . ?
C57 H59 0.98 . ?
C57 H60 0.98 . ?
C58 C59 1.369(5) . ?
C58 C60 1.376(5) 2_666 ?
C58 H68 0.95 . ?
C59 C60 1.379(4) . ?
C59 H69 0.95 . ?
C60 C58 1.376(5) 2_666 ?
C60 H70 0.95 . ?

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
P2 IR1 SI3 91.203(18) . . ?
P2 IR1 SI4 89.776(17) . . ?
SI3 IR1 SI4 99.399(18) . . ?
P2 IR1 CL1 101.859(15) . . ?
SI3 IR1 CL1 91.392(17) . . ?
SI4 IR1 CL1 163.996(17) . . ?
P2 IR1 IR2 157.770(12) . . ?
SI3 IR1 IR2 91.108(13) . . ?
SI4 IR1 IR2 111.627(13) . . ?
CL1 IR1 IR2 55.981(10) . . ?
P2 IR1 HY1 164.3(9) . . ?
SI3 IR1 HY1 89.7(9) . . ?
SI4 IR1 HY1 74.6(9) . . ?
CL1 IR1 HY1 93.8(9) . . ?
IR2 IR1 HY1 37.8(9) . . ?
P1 IR2 SI2 90.219(18) . . ?
P1 IR2 SI1 88.349(17) . . ?
SI2 IR2 SI1 100.542(19) . . ?
P1 IR2 CL1 102.413(15) . . ?
SI2 IR2 CL1 88.815(17) . . ?
SI1 IR2 CL1 165.783(17) . . ?
P1 IR2 IR1 158.344(12) . . ?
SI2 IR2 IR1 91.329(13) . . ?
SI1 IR2 IR1 112.556(13) . . ?
CL1 IR2 IR1 56.039(10) . . ?
P1 IR2 HY1 163.8(8) . . ?
SI2 IR2 HY1 93.0(9) . . ?
SI1 IR2 HY1 75.4(8) . . ?
CL1 IR2 HY1 93.6(9) . . ?
IR1 IR2 HY1 37.5(9) . . ?
IR2 CL1 IR1 67.981(11) . . ?
C25 P1 C10 103.21(8) . . ?
C25 P1 C19 100.72(8) . . ?
C10 P1 C19 102.58(8) . . ?
C25 P1 IR2 118.33(6) . . ?
C10 P1 IR2 113.91(6) . . ?
C19 P1 IR2 115.90(6) . . ?
C42 P2 C49 104.83(8) . . ?
C42 P2 C43 101.35(9) . . ?
C49 P2 C43 104.32(8) . . ?
C42 P2 IR1 118.20(6) . . ?
C49 P2 IR1 111.20(6) . . ?
C43 P2 IR1 115.43(6) . . ?
C18 SI1 C17 106.21(10) . . ?
C18 SI1 C16 103.65(9) . . ?
C17 SI1 C16 104.68(9) . . ?
C18 SI1 IR2 122.04(7) . . ?
C17 SI1 IR2 104.79(7) . . ?
C16 SI1 IR2 114.04(6) . . ?
C29 SI2 C28 106.98(9) . . ?
C29 SI2 C27 105.73(9) . . ?
C28 SI2 C27 105.73(9) . . ?
C29 SI2 IR2 120.23(7) . . ?
C28 SI2 IR2 110.25(7) . . ?
C27 SI2 IR2 106.97(6) . . ?
C35 SI3 C34 107.14(9) . . ?
C35 SI3 C36 103.78(9) . . ?
C34 SI3 C36 105.02(9) . . ?
C35 SI3 IR1 122.21(7) . . ?
C34 SI3 IR1 109.46(7) . . ?
C36 SI3 IR1 107.90(6) . . ?
C57 SI4 C56 105.60(9) . . ?
C57 SI4 C55 104.73(9) . . ?
C56 SI4 C55 102.21(9) . . ?
C57 SI4 IR1 122.11(7) . . ?
C56 SI4 IR1 107.21(6) . . ?
C55 SI4 IR1 113.02(6) . . ?
C3 C1 C2 120.2(3) . 2_678 ?
C3 C1 H1 119.9 . . ?
C2 C1 H1 119.9 2_678 . ?
C3 C2 C1 119.9(3) . 2_678 ?
C3 C2 H3 120.1 . . ?
C1 C2 H3 120.1 2_678 . ?
C1 C3 C2 119.9(3) . . ?
C1 C3 H2 120 . . ?
C2 C3 H2 120 . . ?
C5 C4 C8 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C8 C4 H4 120.3 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H6 120 . . ?
C6 C5 H6 120 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H7 119.8 . . ?
C5 C6 H7 119.8 . . ?
C9 C7 C6 119.7(3) . . ?
C9 C7 H5 120.1 . . ?
C6 C7 H5 120.1 . . ?
C9 C8 C4 120.5(2) . . ?
C9 C8 H9 119.7 . . ?
C4 C8 H9 119.7 . . ?
C7 C9 C8 120.1(2) . . ?
C7 C9 H8 120 . . ?
C8 C9 H8 120 . . ?
C11 C10 C15 120.11(17) . . ?
C11 C10 P1 120.94(14) . . ?
C15 C10 P1 118.95(14) . . ?
C12 C11 C10 120.63(18) . . ?
C12 C11 H21 119.7 . . ?
C10 C11 H21 119.7 . . ?
C13 C12 C11 119.68(18) . . ?
C13 C12 H10 120.2 . . ?
C11 C12 H10 120.2 . . ?
C14 C13 C12 119.89(18) . . ?
C14 C13 H20 120.1 . . ?
C12 C13 H20 120.1 . . ?
C13 C14 C15 122.02(18) . . ?
C13 C14 H11 119 . . ?
C15 C14 H11 119 . . ?
C14 C15 C10 117.62(17) . . ?
C14 C15 C16 120.52(17) . . ?
C10 C15 C16 121.81(16) . . ?
C15 C16 SI1 111.91(13) . . ?
C15 C16 H12 109.2 . . ?
SI1 C16 H12 109.2 . . ?
C15 C16 H19 109.2 . . ?
SI1 C16 H19 109.2 . . ?
H12 C16 H19 107.9 . . ?
SI1 C17 H15 109.5 . . ?
SI1 C17 H14 109.5 . . ?
H15 C17 H14 109.5 . . ?
SI1 C17 H13 109.5 . . ?
H15 C17 H13 109.5 . . ?
H14 C17 H13 109.5 . . ?
SI1 C18 H18 109.5 . . ?
SI1 C18 H17 109.5 . . ?
H18 C18 H17 109.5 . . ?
SI1 C18 H16 109.5 . . ?
H18 C18 H16 109.5 . . ?
H17 C18 H16 109.5 . . ?
C20 C19 C24 119.03(17) . . ?
C20 C19 P1 119.41(14) . . ?
C24 C19 P1 121.42(14) . . ?
C21 C20 C19 120.29(17) . . ?
C21 C20 H22 119.9 . . ?
C19 C20 H22 119.9 . . ?
C20 C21 C22 120.40(18) . . ?
C20 C21 H26 119.8 . . ?
C22 C21 H26 119.8 . . ?
C23 C22 C21 119.85(18) . . ?
C23 C22 H23 120.1 . . ?
C21 C22 H23 120.1 . . ?
C22 C23 C24 120.30(18) . . ?
C22 C23 H24 119.9 . . ?
C24 C23 H24 119.9 . . ?
C23 C24 C19 120.14(18) . . ?
C23 C24 H25 119.9 . . ?
C19 C24 H25 119.9 . . ?
C33 C25 C26 119.83(17) . . ?
C33 C25 P1 121.17(14) . . ?
C26 C25 P1 118.71(14) . . ?
C30 C26 C25 117.74(18) . . ?
C30 C26 C27 120.88(18) . . ?
C25 C26 C27 121.37(17) . . ?
C26 C27 SI2 110.83(13) . . ?
C26 C27 H34 109.5 . . ?
SI2 C27 H34 109.5 . . ?
C26 C27 H33 109.5 . . ?
SI2 C27 H33 109.5 . . ?
H34 C27 H33 108.1 . . ?
SI2 C28 H29 109.5 . . ?
SI2 C28 H27 109.5 . . ?
H29 C28 H27 109.5 . . ?
SI2 C28 H28 109.5 . . ?
H29 C28 H28 109.5 . . ?
H27 C28 H28 109.5 . . ?
SI2 C29 H30 109.5 . . ?
SI2 C29 H31 109.5 . . ?
H30 C29 H31 109.5 . . ?
SI2 C29 H32 109.5 . . ?
H30 C29 H32 109.5 . . ?
H31 C29 H32 109.5 . . ?
C31 C30 C26 121.7(2) . . ?
C31 C30 H35 119.1 . . ?
C26 C30 H35 119.1 . . ?
C32 C31 C30 120.2(2) . . ?
C32 C31 H38 119.9 . . ?
C30 C31 H38 119.9 . . ?
C33 C32 C31 119.22(19) . . ?
C33 C32 H37 120.4 . . ?
C31 C32 H37 120.4 . . ?
C32 C33 C25 121.26(19) . . ?
C32 C33 H36 119.4 . . ?
C25 C33 H36 119.4 . . ?
SI3 C34 H40 109.5 . . ?
SI3 C34 H39 109.5 . . ?
H40 C34 H39 109.5 . . ?
SI3 C34 H41 109.5 . . ?
H40 C34 H41 109.5 . . ?
H39 C34 H41 109.5 . . ?
SI3 C35 H43 109.5 . . ?
SI3 C35 H44 109.5 . . ?
H43 C35 H44 109.5 . . ?
SI3 C35 H42 109.5 . . ?
H43 C35 H42 109.5 . . ?
H44 C35 H42 109.5 . . ?
C37 C36 SI3 111.29(13) . . ?
C37 C36 H67 109.4 . . ?
SI3 C36 H67 109.4 . . ?
C37 C36 H66 109.4 . . ?
SI3 C36 H66 109.4 . . ?
H67 C36 H66 108 . . ?
C38 C37 C42 118.07(17) . . ?
C38 C37 C36 120.59(17) . . ?
C42 C37 C36 121.33(17) . . ?
C39 C38 C37 121.41(18) . . ?
C39 C38 H45 119.3 . . ?
C37 C38 H45 119.3 . . ?
C40 C39 C38 120.26(19) . . ?
C40 C39 H46 119.9 . . ?
C38 C39 H46 119.9 . . ?
C39 C40 C41 119.26(18) . . ?
C39 C40 H65 120.4 . . ?
C41 C40 H65 120.4 . . ?
C40 C41 C42 121.06(18) . . ?
C40 C41 H64 119.5 . . ?
C42 C41 H64 119.5 . . ?
C41 C42 C37 119.85(17) . . ?
C41 C42 P2 120.69(14) . . ?
C37 C42 P2 119.45(14) . . ?
C44 C43 C48 118.69(17) . . ?
C44 C43 P2 121.77(15) . . ?
C48 C43 P2 119.53(14) . . ?
C43 C44 C45 120.51(19) . . ?
C43 C44 H47 119.7 . . ?
C45 C44 H47 119.7 . . ?
C46 C45 C44 120.1(2) . . ?
C46 C45 H48 120 . . ?
C44 C45 H48 120 . . ?
C45 C46 C47 119.78(19) . . ?
C45 C46 H49 120.1 . . ?
C47 C46 H49 120.1 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H50 119.9 . . ?
C48 C47 H50 119.9 . . ?
C47 C48 C43 120.65(19) . . ?
C47 C48 H51 119.7 . . ?
C43 C48 H51 119.7 . . ?
C54 C49 C50 119.87(17) . . ?
C54 C49 P2 120.71(14) . . ?
C50 C49 P2 119.30(14) . . ?
C51 C50 C49 117.54(17) . . ?
C51 C50 C55 120.36(17) . . ?
C49 C50 C55 122.01(16) . . ?
C52 C51 C50 121.95(18) . . ?
C52 C51 H55 119 . . ?
C50 C51 H55 119 . . ?
C51 C52 C53 120.10(18) . . ?
C51 C52 H52 120 . . ?
C53 C52 H52 120 . . ?
C52 C53 C54 119.37(19) . . ?
C52 C53 H54 120.3 . . ?
C54 C53 H54 120.3 . . ?
C53 C54 C49 121.06(19) . . ?
C53 C54 H53 119.5 . . ?
C49 C54 H53 119.5 . . ?
C50 C55 SI4 110.41(13) . . ?
C50 C55 H63 109.6 . . ?
SI4 C55 H63 109.6 . . ?
C50 C55 H62 109.6 . . ?
SI4 C55 H62 109.6 . . ?
H63 C55 H62 108.1 . . ?
SI4 C56 H58 109.5 . . ?
SI4 C56 H57 109.5 . . ?
H58 C56 H57 109.5 . . ?
SI4 C56 H56 109.5 . . ?
H58 C56 H56 109.5 . . ?
H57 C56 H56 109.5 . . ?
SI4 C57 H61 109.5 . . ?
SI4 C57 H59 109.5 . . ?
H61 C57 H59 109.5 . . ?
SI4 C57 H60 109.5 . . ?
H61 C57 H60 109.5 . . ?
H59 C57 H60 109.5 . . ?
C59 C58 C60 120.4(3) . 2_666 ?
C59 C58 H68 119.8 . . ?
C60 C58 H68 119.8 2_666 . ?
C58 C59 C60 119.5(3) . . ?
C58 C59 H69 120.3 . . ?
C60 C59 H69 120.3 . . ?
C58 C60 C59 120.1(3) 2_666 . ?
C58 C60 H70 120 2_666 . ?
C59 C60 H70 120 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H22 CL1 0.95 2.87 3.3417(19) 111.9 .
C20 H22 CL1 0.95 2.87 3.3417(19) 111.9 .

# 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_cynthia071217
_database_code_depnum_ccdc_archive 'CCDC 1939177'
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_audit_creation_date             2017-12-08T15:27:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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


_chemical_formula_moiety         'C42 H44 Cl Ir P2 Si2, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H60 Cl Ir O2 P2 Si2'
_chemical_formula_weight         1038.77
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   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                   10.2493(14)
_cell_length_b                   22.784(3)
_cell_length_c                   19.998(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.638(3)
_cell_angle_gamma                90
_cell_volume                     4556.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9606
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.56
_cell_measurement_wavelength     0.71073
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#


_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112

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

_exptl_absorpt_coefficient_mu    3.151
_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  0.6675
_exptl_absorpt_correction_T_max  0.7461

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         micro-source
_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  0.0419
_diffrn_reflns_av_unetI/netI     0.02
_diffrn_reflns_number            88526
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.374
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             9289
_reflns_number_gt                8863
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.9453P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9289
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0458
_refine_ls_wR_factor_gt          0.0454
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.075

#----------------------------------------------------------------------------#
#                   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'
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 0.006 '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 0.0222(3) 0.80868(15) 0.42351(17) 0.0342(7) Uani 1 1 d . . . . .
H1A H -0.04788 0.836385 0.430725 0.041 Uiso 1 1 calc R U . . .
H1B H -0.019074 0.769725 0.4114 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0886(3) 0.83063(17) 0.36800(17) 0.0385(8) Uani 1 1 d . . . . .
H2A H 0.027641 0.856369 0.335477 0.046 Uiso 1 1 calc R U . . .
H2B H 0.116756 0.797498 0.342365 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2097(3) 0.86490(15) 0.40689(18) 0.0365(8) Uani 1 1 d . . . . .
H3A H 0.29386 0.848801 0.397824 0.044 Uiso 1 1 calc R U . . .
H3B H 0.202885 0.906963 0.394196 0.044 Uiso 1 1 calc R U . . .
O2 O 0.1272(2) 0.80489(10) 0.48338(12) 0.0376(6) Uani 1 1 d . . . . .
C5 C 0.6714(3) 0.52052(13) 0.17412(15) 0.0237(6) Uani 1 1 d . . . . .
H3 H 0.65269 0.482441 0.192814 0.036 Uiso 1 1 calc R U . . .
H4 H 0.748629 0.538647 0.20475 0.036 Uiso 1 1 calc R U . . .
H5 H 0.690977 0.514842 0.128736 0.036 Uiso 1 1 calc R U . . .
C6 C 0.3962(3) 0.53218(11) 0.09314(12) 0.0157(5) Uani 1 1 d . . . . .
H27 H 0.310138 0.553571 0.085025 0.019 Uiso 1 1 calc R U . . .
H28 H 0.430773 0.534512 0.050687 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3727(2) 0.46957(11) 0.10799(12) 0.0133(5) Uani 1 1 d . . . . .
C8 C 0.4168(3) 0.42430(11) 0.07110(13) 0.0174(5) Uani 1 1 d . . . . .
H26 H 0.464288 0.433917 0.036778 0.021 Uiso 1 1 calc R U . . .
C9 C 0.3932(3) 0.36622(12) 0.08322(13) 0.0182(5) Uani 1 1 d . . . . .
H25 H 0.424319 0.336397 0.05739 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3240(3) 0.35116(11) 0.13305(13) 0.0178(5) Uani 1 1 d . . . . .
H6 H 0.304376 0.311192 0.140162 0.021 Uiso 1 1 calc R U . . .
C11 C 0.2838(2) 0.39471(11) 0.17233(13) 0.0147(5) Uani 1 1 d . . . . .
H24 H 0.238568 0.384433 0.20734 0.018 Uiso 1 1 calc R U . . .
C12 C 0.3093(2) 0.45379(11) 0.16094(12) 0.0122(5) Uani 1 1 d . . . . .
C13 C 0.1072(2) 0.54000(11) 0.15441(12) 0.0126(5) Uani 1 1 d . . . . .
C14 C 0.0285(3) 0.50304(12) 0.10632(14) 0.0202(6) Uani 1 1 d . . . . .
H11 H 0.049778 0.462492 0.105753 0.024 Uiso 1 1 calc R U . . .
C15 C -0.0801(3) 0.52485(13) 0.05956(14) 0.0218(6) Uani 1 1 d . . . . .
H7 H -0.13349 0.499071 0.027454 0.026 Uiso 1 1 calc R U . . .
C16 C -0.1120(3) 0.58358(13) 0.05897(13) 0.0204(5) Uani 1 1 d . . . . .
H8 H -0.185295 0.598509 0.025802 0.024 Uiso 1 1 calc R U . . .
C17 C -0.0364(3) 0.62068(12) 0.10701(15) 0.0232(6) Uani 1 1 d . . . . .
H9 H -0.058934 0.661103 0.107417 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0723(3) 0.59903(12) 0.15465(14) 0.0189(5) Uani 1 1 d . . . . .
H10 H 0.12329 0.624742 0.187714 0.023 Uiso 1 1 calc R U . . .
C19 C 0.2039(2) 0.47210(10) 0.28040(12) 0.0130(5) Uani 1 1 d . . . . .
C20 C 0.0703(3) 0.46925(11) 0.28394(14) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.004171 0.487429 0.249452 0.02 Uiso 1 1 calc R U . . .
C21 C 0.0328(3) 0.43980(12) 0.33791(15) 0.0217(6) Uani 1 1 d . . . . .
H22 H -0.058738 0.437547 0.339999 0.026 Uiso 1 1 calc R U . . .
C22 C 0.1296(3) 0.41392(12) 0.38835(14) 0.0231(6) Uani 1 1 d . . . . .
H12 H 0.104466 0.394153 0.425442 0.028 Uiso 1 1 calc R U . . .
C23 C 0.2630(3) 0.41671(12) 0.38497(13) 0.0200(5) Uani 1 1 d . . . . .
H21 H 0.32834 0.398623 0.41993 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3035(3) 0.44548(11) 0.33140(13) 0.0148(5) Uani 1 1 d . . . . .
C25 C 0.4482(3) 0.44821(11) 0.32844(13) 0.0166(5) Uani 1 1 d . . . . .
H13 H 0.458168 0.430604 0.28458 0.02 Uiso 1 1 calc R U . . .
H20 H 0.499491 0.423555 0.365859 0.02 Uiso 1 1 calc R U . . .
C26 C 0.5196(4) 0.55039(13) 0.42329(15) 0.0353(8) Uani 1 1 d . . . . .
H14 H 0.567093 0.522563 0.457463 0.053 Uiso 1 1 calc R U . . .
H15 H 0.426115 0.553254 0.427141 0.053 Uiso 1 1 calc R U . . .
H16 H 0.561965 0.58907 0.431278 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7061(3) 0.50527(18) 0.33977(19) 0.0433(10) Uani 1 1 d . . . . .
H17 H 0.712906 0.482669 0.298979 0.065 Uiso 1 1 calc R U . . .
H18 H 0.740685 0.481793 0.380897 0.065 Uiso 1 1 calc R U . . .
H19 H 0.758617 0.541409 0.341555 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5700(3) 0.63650(12) 0.12013(13) 0.0190(5) Uani 1 1 d . . . . .
H29 H 0.503815 0.667698 0.119296 0.028 Uiso 1 1 calc R U . . .
H30 H 0.572955 0.625661 0.073063 0.028 Uiso 1 1 calc R U . . .
H31 H 0.658227 0.650497 0.144144 0.028 Uiso 1 1 calc R U . . .
C29 C 0.6657(3) 0.69935(11) 0.26674(12) 0.0145(5) Uani 1 1 d . . . . .
C30 C 0.6822(3) 0.75277(11) 0.23574(13) 0.0178(5) Uani 1 1 d . . . . .
H36 H 0.60957 0.77955 0.224707 0.021 Uiso 1 1 calc R U . . .
C31 C 0.8053(3) 0.76700(12) 0.22086(14) 0.0223(6) Uani 1 1 d . . . . .
H32 H 0.815963 0.803344 0.199393 0.027 Uiso 1 1 calc R U . . .
C32 C 0.9115(3) 0.72850(13) 0.23720(15) 0.0252(6) Uani 1 1 d . . . . .
H35 H 0.995226 0.738557 0.22734 0.03 Uiso 1 1 calc R U . . .
C33 C 0.8961(3) 0.67524(13) 0.26794(15) 0.0234(6) Uani 1 1 d . . . . .
H33 H 0.969243 0.648779 0.279339 0.028 Uiso 1 1 calc R U . . .
C34 C 0.7736(3) 0.66075(12) 0.28198(13) 0.0185(5) Uani 1 1 d . . . . .
H34 H 0.762959 0.623887 0.30234 0.022 Uiso 1 1 calc R U . . .
C35 C 0.3885(2) 0.73112(11) 0.24428(12) 0.0135(5) Uani 1 1 d . . . . .
C36 C 0.3720(3) 0.78792(11) 0.26802(14) 0.0181(5) Uani 1 1 d . . . . .
H37 H 0.425623 0.800808 0.310395 0.022 Uiso 1 1 calc R U . . .
C37 C 0.2780(3) 0.82527(12) 0.22993(15) 0.0223(6) Uani 1 1 d . . . . .
H41 H 0.267745 0.863771 0.246279 0.027 Uiso 1 1 calc R U . . .
C38 C 0.1985(3) 0.80713(13) 0.16821(14) 0.0232(6) Uani 1 1 d . . . . .
H40 H 0.133588 0.832988 0.142606 0.028 Uiso 1 1 calc R U . . .
C39 C 0.2138(3) 0.75115(12) 0.14389(14) 0.0221(6) Uani 1 1 d . . . . .
H38 H 0.159987 0.738566 0.101442 0.027 Uiso 1 1 calc R U . . .
C40 C 0.3082(3) 0.71368(12) 0.18182(13) 0.0170(5) Uani 1 1 d . . . . .
H39 H 0.318353 0.675353 0.164977 0.02 Uiso 1 1 calc R U . . .
C41 C 0.5398(3) 0.69937(10) 0.38013(13) 0.0135(5) Uani 1 1 d . . . . .
C42 C 0.4337(3) 0.71473(11) 0.41025(13) 0.0164(5) Uani 1 1 d . . . . .
H46 H 0.345332 0.716422 0.382986 0.02 Uiso 1 1 calc R U . . .
C43 C 0.4565(3) 0.72756(11) 0.47987(14) 0.0206(6) Uani 1 1 d . . . . .
H45 H 0.383743 0.737893 0.499871 0.025 Uiso 1 1 calc R U . . .
C44 C 0.5854(3) 0.72535(12) 0.52035(14) 0.0231(6) Uani 1 1 d . . . . .
H44 H 0.600807 0.733797 0.567951 0.028 Uiso 1 1 calc R U . . .
C45 C 0.6908(3) 0.71077(12) 0.49081(14) 0.0228(6) Uani 1 1 d . . . . .
H43 H 0.779172 0.709778 0.518148 0.027 Uiso 1 1 calc R U . . .
C46 C 0.6688(3) 0.69757(11) 0.42156(13) 0.0179(5) Uani 1 1 d . . . . .
H42 H 0.742147 0.68718 0.402029 0.021 Uiso 1 1 calc R U . . .
C47 C -0.1228(3) 0.16256(14) 0.02446(16) 0.0337(7) Uani 1 1 d . . . . .
H47A H -0.139801 0.196312 -0.007443 0.04 Uiso 1 1 calc R U . . .
H47B H -0.137418 0.175282 0.069585 0.04 Uiso 1 1 calc R U . . .
C48 C -0.2138(3) 0.11230(14) -0.00291(16) 0.0316(7) Uani 1 1 d . . . . .
H51 H -0.237462 0.112568 -0.053633 0.038 Uiso 1 1 calc R U . . .
H52 H -0.296761 0.113517 0.01474 0.038 Uiso 1 1 calc R U . . .
C49 C -0.1294(5) 0.05902(17) 0.0241(2) 0.0657(15) Uani 1 1 d . . . . .
H48 H -0.168088 0.0374 0.058104 0.079 Uiso 1 1 calc R U . . .
H50 H -0.121615 0.032047 -0.013636 0.079 Uiso 1 1 calc R U . . .
C50 C 0.0048(5) 0.0850(2) 0.0571(2) 0.0689(16) Uani 1 1 d . . . . .
H50A H 0.015822 0.086373 0.107495 0.083 Uiso 1 1 calc R U . . .
H50B H 0.077858 0.060911 0.04622 0.083 Uiso 1 1 calc R U . . .
SI1 Si 0.52126(7) 0.56974(3) 0.16654(3) 0.01214(13) Uani 1 1 d . . . . .
SI2 Si 0.52646(7) 0.52429(3) 0.33574(4) 0.01474(14) Uani 1 1 d . . . . .
P1 P 0.50933(6) 0.67793(3) 0.28949(3) 0.01077(12) Uani 1 1 d . . . . .
P2 P 0.25844(6) 0.51219(3) 0.21271(3) 0.01024(12) Uani 1 1 d . . . . .
CL1 Cl 0.23791(6) 0.61568(3) 0.31963(3) 0.01746(12) Uani 1 1 d . . . . .
IR1 Ir 0.40471(2) 0.58777(2) 0.25461(2) 0.00921(3) Uani 1 1 d . . . . .
O1 O 0.0086(3) 0.14188(15) 0.03082(14) 0.0546(8) Uani 1 1 d . . . . .
C4 C 0.2029(3) 0.85630(14) 0.48137(17) 0.0343(8) Uani 1 1 d . . . . .
H4A H 0.293814 0.851797 0.510449 0.041 Uiso 1 1 calc R U . . .
H4B H 0.159226 0.89039 0.498041 0.041 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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 O2 1.427(4) . ?
C1 C2 1.509(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.527(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.519(5) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
O2 C4 1.410(4) . ?
C5 SI1 1.883(3) . ?
C5 H3 0.98 . ?
C5 H4 0.98 . ?
C5 H5 0.98 . ?
C6 C7 1.488(3) . ?
C6 SI1 1.925(3) . ?
C6 H27 0.99 . ?
C6 H28 0.99 . ?
C7 C8 1.399(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.376(4) . ?
C8 H26 0.95 . ?
C9 C10 1.386(4) . ?
C9 H25 0.95 . ?
C10 C11 1.383(4) . ?
C10 H6 0.95 . ?
C11 C12 1.399(3) . ?
C11 H24 0.95 . ?
C12 P2 1.830(2) . ?
C13 C18 1.392(4) . ?
C13 C14 1.395(4) . ?
C13 P2 1.837(2) . ?
C14 C15 1.380(4) . ?
C14 H11 0.95 . ?
C15 C16 1.377(4) . ?
C15 H7 0.95 . ?
C16 C17 1.382(4) . ?
C16 H8 0.95 . ?
C17 C18 1.388(4) . ?
C17 H9 0.95 . ?
C18 H10 0.95 . ?
C19 C20 1.388(4) . ?
C19 C24 1.412(3) . ?
C19 P2 1.819(2) . ?
C20 C21 1.394(4) . ?
C20 H23 0.95 . ?
C21 C22 1.382(4) . ?
C21 H22 0.95 . ?
C22 C23 1.385(4) . ?
C22 H12 0.95 . ?
C23 C24 1.394(4) . ?
C23 H21 0.95 . ?
C24 C25 1.498(4) . ?
C25 SI2 1.902(3) . ?
C25 H13 0.99 . ?
C25 H20 0.99 . ?
C26 SI2 1.865(3) . ?
C26 H14 0.98 . ?
C26 H15 0.98 . ?
C26 H16 0.98 . ?
C27 SI2 1.876(3) . ?
C27 H17 0.98 . ?
C27 H18 0.98 . ?
C27 H19 0.98 . ?
C28 SI1 1.904(3) . ?
C28 H29 0.98 . ?
C28 H30 0.98 . ?
C28 H31 0.98 . ?
C29 C30 1.393(4) . ?
C29 C34 1.394(4) . ?
C29 P1 1.826(3) . ?
C30 C31 1.396(4) . ?
C30 H36 0.95 . ?
C31 C32 1.381(4) . ?
C31 H32 0.95 . ?
C32 C33 1.385(4) . ?
C32 H35 0.95 . ?
C33 C34 1.385(4) . ?
C33 H33 0.95 . ?
C34 H34 0.95 . ?
C35 C40 1.395(3) . ?
C35 C36 1.401(4) . ?
C35 P1 1.825(2) . ?
C36 C37 1.383(4) . ?
C36 H37 0.95 . ?
C37 C38 1.385(4) . ?
C37 H41 0.95 . ?
C38 C39 1.386(4) . ?
C38 H40 0.95 . ?
C39 C40 1.385(4) . ?
C39 H38 0.95 . ?
C40 H39 0.95 . ?
C41 C46 1.398(4) . ?
C41 C42 1.399(4) . ?
C41 P1 1.837(3) . ?
C42 C43 1.391(4) . ?
C42 H46 0.95 . ?
C43 C44 1.391(4) . ?
C43 H45 0.95 . ?
C44 C45 1.380(4) . ?
C44 H44 0.95 . ?
C45 C46 1.387(4) . ?
C45 H43 0.95 . ?
C46 H42 0.95 . ?
C47 O1 1.406(4) . ?
C47 C48 1.503(4) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.520(5) . ?
C48 H51 0.99 . ?
C48 H52 0.99 . ?
C49 C50 1.510(7) . ?
C49 H48 0.99 . ?
C49 H50 0.99 . ?
C50 O1 1.402(6) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
SI1 IR1 2.3703(7) . ?
SI2 IR1 2.3228(7) . ?
P1 IR1 2.3514(7) . ?
P2 IR1 2.3163(6) . ?
CL1 IR1 2.4475(6) . ?
C4 H4A 0.99 . ?
C4 H4B 0.99 . ?

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
O2 C1 C2 105.0(3) . . ?
O2 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O2 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 C3 104.0(3) . . ?
C1 C2 H2A 111 . . ?
C3 C2 H2A 111 . . ?
C1 C2 H2B 111 . . ?
C3 C2 H2B 111 . . ?
H2A C2 H2B 109 . . ?
C4 C3 C2 103.1(3) . . ?
C4 C3 H3A 111.1 . . ?
C2 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C2 C3 H3B 111.1 . . ?
H3A C3 H3B 109.1 . . ?
C4 O2 C1 104.2(2) . . ?
SI1 C5 H3 109.5 . . ?
SI1 C5 H4 109.5 . . ?
H3 C5 H4 109.5 . . ?
SI1 C5 H5 109.5 . . ?
H3 C5 H5 109.5 . . ?
H4 C5 H5 109.5 . . ?
C7 C6 SI1 112.59(17) . . ?
C7 C6 H27 109.1 . . ?
SI1 C6 H27 109.1 . . ?
C7 C6 H28 109.1 . . ?
SI1 C6 H28 109.1 . . ?
H27 C6 H28 107.8 . . ?
C8 C7 C12 117.7(2) . . ?
C8 C7 C6 121.1(2) . . ?
C12 C7 C6 121.2(2) . . ?
C9 C8 C7 121.8(2) . . ?
C9 C8 H26 119.1 . . ?
C7 C8 H26 119.1 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H25 119.9 . . ?
C10 C9 H25 119.9 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H6 120.2 . . ?
C9 C10 H6 120.2 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H24 119.7 . . ?
C12 C11 H24 119.7 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 P2 121.38(19) . . ?
C7 C12 P2 118.44(18) . . ?
C18 C13 C14 118.4(2) . . ?
C18 C13 P2 120.87(19) . . ?
C14 C13 P2 120.7(2) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H11 119.7 . . ?
C13 C14 H11 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H7 119.7 . . ?
C14 C15 H7 119.7 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H8 120.2 . . ?
C17 C16 H8 120.2 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H9 119.9 . . ?
C18 C17 H9 119.9 . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 H10 119.7 . . ?
C13 C18 H10 119.7 . . ?
C20 C19 C24 120.5(2) . . ?
C20 C19 P2 121.9(2) . . ?
C24 C19 P2 117.53(19) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H23 119.9 . . ?
C21 C20 H23 119.9 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H22 120.2 . . ?
C20 C21 H22 120.2 . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H12 119.9 . . ?
C23 C22 H12 119.9 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 H21 119.3 . . ?
C24 C23 H21 119.3 . . ?
C23 C24 C19 117.9(2) . . ?
C23 C24 C25 120.9(2) . . ?
C19 C24 C25 121.2(2) . . ?
C24 C25 SI2 116.06(18) . . ?
C24 C25 H13 108.3 . . ?
SI2 C25 H13 108.3 . . ?
C24 C25 H20 108.3 . . ?
SI2 C25 H20 108.3 . . ?
H13 C25 H20 107.4 . . ?
SI2 C26 H14 109.5 . . ?
SI2 C26 H15 109.5 . . ?
H14 C26 H15 109.5 . . ?
SI2 C26 H16 109.5 . . ?
H14 C26 H16 109.5 . . ?
H15 C26 H16 109.5 . . ?
SI2 C27 H17 109.5 . . ?
SI2 C27 H18 109.5 . . ?
H17 C27 H18 109.5 . . ?
SI2 C27 H19 109.5 . . ?
H17 C27 H19 109.5 . . ?
H18 C27 H19 109.5 . . ?
SI1 C28 H29 109.5 . . ?
SI1 C28 H30 109.5 . . ?
H29 C28 H30 109.5 . . ?
SI1 C28 H31 109.5 . . ?
H29 C28 H31 109.5 . . ?
H30 C28 H31 109.5 . . ?
C30 C29 C34 118.8(2) . . ?
C30 C29 P1 122.9(2) . . ?
C34 C29 P1 118.34(19) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H36 120 . . ?
C31 C30 H36 120 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H32 119.9 . . ?
C30 C31 H32 119.9 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H35 119.9 . . ?
C33 C32 H35 119.9 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C33 C34 C29 121.1(3) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C40 C35 C36 118.4(2) . . ?
C40 C35 P1 117.27(19) . . ?
C36 C35 P1 124.4(2) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H37 119.9 . . ?
C35 C36 H37 119.9 . . ?
C36 C37 C38 120.7(3) . . ?
C36 C37 H41 119.6 . . ?
C38 C37 H41 119.6 . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 H40 120.1 . . ?
C39 C38 H40 120.1 . . ?
C40 C39 C38 119.6(3) . . ?
C40 C39 H38 120.2 . . ?
C38 C39 H38 120.2 . . ?
C39 C40 C35 121.3(2) . . ?
C39 C40 H39 119.4 . . ?
C35 C40 H39 119.4 . . ?
C46 C41 C42 118.4(2) . . ?
C46 C41 P1 120.78(19) . . ?
C42 C41 P1 120.73(19) . . ?
C43 C42 C41 120.5(3) . . ?
C43 C42 H46 119.8 . . ?
C41 C42 H46 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H45 119.8 . . ?
C42 C43 H45 119.8 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H43 119.7 . . ?
C46 C45 H43 119.7 . . ?
C45 C46 C41 120.8(3) . . ?
C45 C46 H42 119.6 . . ?
C41 C46 H42 119.6 . . ?
O1 C47 C48 106.5(3) . . ?
O1 C47 H47A 110.4 . . ?
C48 C47 H47A 110.4 . . ?
O1 C47 H47B 110.4 . . ?
C48 C47 H47B 110.4 . . ?
H47A C47 H47B 108.6 . . ?
C47 C48 C49 102.7(3) . . ?
C47 C48 H51 111.2 . . ?
C49 C48 H51 111.2 . . ?
C47 C48 H52 111.2 . . ?
C49 C48 H52 111.2 . . ?
H51 C48 H52 109.1 . . ?
C50 C49 C48 103.6(3) . . ?
C50 C49 H48 111 . . ?
C48 C49 H48 111 . . ?
C50 C49 H50 111 . . ?
C48 C49 H50 111 . . ?
H48 C49 H50 109 . . ?
O1 C50 C49 107.2(3) . . ?
O1 C50 H50A 110.3 . . ?
C49 C50 H50A 110.3 . . ?
O1 C50 H50B 110.3 . . ?
C49 C50 H50B 110.3 . . ?
H50A C50 H50B 108.5 . . ?
C5 SI1 C28 102.60(13) . . ?
C5 SI1 C6 101.09(12) . . ?
C28 SI1 C6 100.67(11) . . ?
C5 SI1 IR1 125.39(9) . . ?
C28 SI1 IR1 116.88(9) . . ?
C6 SI1 IR1 106.50(8) . . ?
C26 SI2 C27 105.76(18) . . ?
C26 SI2 C25 105.11(14) . . ?
C27 SI2 C25 100.74(15) . . ?
C26 SI2 IR1 109.41(10) . . ?
C27 SI2 IR1 123.10(10) . . ?
C25 SI2 IR1 111.13(8) . . ?
C35 P1 C29 103.68(12) . . ?
C35 P1 C41 105.24(11) . . ?
C29 P1 C41 101.87(11) . . ?
C35 P1 IR1 102.54(8) . . ?
C29 P1 IR1 121.86(8) . . ?
C41 P1 IR1 119.55(8) . . ?
C19 P2 C12 103.16(11) . . ?
C19 P2 C13 106.96(11) . . ?
C12 P2 C13 101.37(11) . . ?
C19 P2 IR1 112.57(8) . . ?
C12 P2 IR1 120.20(8) . . ?
C13 P2 IR1 111.27(8) . . ?
P2 IR1 SI2 89.77(2) . . ?
P2 IR1 P1 166.87(2) . . ?
SI2 IR1 P1 101.32(3) . . ?
P2 IR1 SI1 89.65(2) . . ?
SI2 IR1 SI1 97.47(3) . . ?
P1 IR1 SI1 95.77(2) . . ?
P2 IR1 CL1 85.03(2) . . ?
SI2 IR1 CL1 96.99(3) . . ?
P1 IR1 CL1 86.65(2) . . ?
SI1 IR1 CL1 164.56(2) . . ?
C50 O1 C47 103.9(3) . . ?
O2 C4 C3 106.2(2) . . ?
O2 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O2 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?

# 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_cynthia300818
_database_code_depnum_ccdc_archive 'CCDC 1939178'
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;
_cell_length_a                   46.882(14)
_cell_length_b                   10.431(3)
_cell_length_c                   22.858(7)
_cell_angle_alpha                90
_cell_angle_beta                 117.182(6)
_cell_angle_gamma                90
_cell_volume                     9943(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1 '
_symmetry_space_group_name_Hall  '-C 2yc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

# Given Formula = C60 H70 Cl2 Ir1 P4 Si4 
# Dc =      1.72 Fooo =   5256.00 Mu =     30.63 M =   1290.58
# Found Formula = C44 H66 Cl5 Ir1 P2 Si2 
# Dc =      1.45 FOOO =   4400.00 Mu =     30.96 M =   1082.61

_chemical_formula_sum            'C44 H66 Cl5 Ir1 P2 Si2'
_chemical_formula_moiety         'C42 H62 Cl Ir P2 Si2, 2(C H2 Cl2)'
_chemical_compound_source        ?
_chemical_formula_weight         1082.56


_cell_measurement_reflns_used    9156
_cell_measurement_theta_min      2
_cell_measurement_theta_max      30
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4400
_exptl_absorpt_coefficient_mu    3.096

# Sheldrick geometric approximatio 0.73 0.94 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.94
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            141996
_reflns_number_total             14265
_diffrn_reflns_av_R_equivalents  0.057
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 14265 
# Theoretical number of reflections is about 28819 


_diffrn_reflns_theta_min         0.976
_diffrn_reflns_theta_max         29.945
_diffrn_measured_fraction_theta_max 0.988

_diffrn_reflns_theta_full        28.748
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              -65
_reflns_limit_h_max              57
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              31



_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -3.18
_refine_diff_density_max         5.60


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         11555
_refine_ls_number_restraints     7
_refine_ls_number_parameters     496
_refine_ls_wR_factor_ref         0.0463
_refine_ls_goodness_of_fit_ref   1.0156
_refine_ls_shift/su_max          0.0026022
_refine_ls_shift/su_mean         0.0000542

# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0589
_refine_ls_wR_factor_all         0.0527

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                12160
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_gt          0.0472

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.48 -0.824E-01 0.970 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.156 0.250 231 87 ' '
2 0.000 -0.156 0.750 231 87 ' '
3 0.500 0.344 0.750 231 87 ' '
4 0.294 0.230 0.051 15 7 ' '
5 0.706 0.230 0.449 15 7 ' '
6 0.206 0.270 0.949 15 7 ' '
7 0.794 0.270 0.551 15 8 ' '
8 0.500 0.656 0.250 231 87 ' '
9 0.206 0.730 0.449 15 7 ' '
10 0.794 0.730 0.051 15 7 ' '
11 0.294 0.770 0.551 15 8 ' '
12 0.706 0.770 0.949 15 7 ' '
_platon_squeeze_details          
;
;

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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.644161(3) 0.774817(13) 0.573604(7) 0.0122 1.0000 Uani . . . . . .
Cl2 Cl 0.61705(2) 0.63302(10) 0.47559(5) 0.0225 1.0000 Uani . . . . . .
P3 P 0.68938(2) 0.75813(9) 0.55704(5) 0.0121 1.0000 Uani . . . . . .
C4 C 0.68167(9) 0.8028(4) 0.47432(18) 0.0139 1.0000 Uani . . . . . .
C5 C 0.68632(9) 0.7174(4) 0.43228(19) 0.0170 1.0000 Uani . . . . . .
C6 C 0.68045(10) 0.7549(4) 0.37000(19) 0.0185 1.0000 Uani . . . . . .
C7 C 0.67014(10) 0.8786(4) 0.3487(2) 0.0210 1.0000 Uani . . . . . .
C8 C 0.66555(10) 0.9641(4) 0.3900(2) 0.0184 1.0000 Uani . . . . . .
C9 C 0.67145(9) 0.9290(4) 0.45362(19) 0.0147 1.0000 Uani . . . . . .
C10 C 0.66541(9) 1.0216(4) 0.49706(19) 0.0158 1.0000 Uani . . . . . .
Si11 Si 0.63122(3) 0.96407(10) 0.51341(5) 0.0148 1.0000 Uani . . . . . .
C12 C 0.59860(10) 0.9385(5) 0.4274(2) 0.0233 1.0000 Uani . . . . . .
C13 C 0.61928(10) 1.1085(4) 0.5461(2) 0.0199 1.0000 Uani . . . . . .
C14 C 0.72544(9) 0.8515(4) 0.60765(18) 0.0144 1.0000 Uani . . . . . .
C15 C 0.73678(9) 0.8515(4) 0.67630(19) 0.0164 1.0000 Uani . . . . . .
C16 C 0.71898(9) 0.7841(4) 0.70620(18) 0.0167 1.0000 Uani . . . . . .
Si17 Si 0.67789(2) 0.86558(10) 0.67744(5) 0.0139 1.0000 Uani . . . . . .
C18 C 0.67096(9) 0.8315(4) 0.75093(18) 0.0176 1.0000 Uani . . . . . .
C19 C 0.68877(10) 1.0418(4) 0.6884(2) 0.0210 1.0000 Uani . . . . . .
C20 C 0.76343(10) 0.9280(4) 0.7143(2) 0.0217 1.0000 Uani . . . . . .
C21 C 0.77862(10) 1.0000(4) 0.6861(2) 0.0239 1.0000 Uani . . . . . .
C22 C 0.76776(10) 0.9975(4) 0.6189(2) 0.0210 1.0000 Uani . . . . . .
C23 C 0.74136(9) 0.9228(4) 0.5795(2) 0.0169 1.0000 Uani . . . . . .
C24 C 0.70634(9) 0.5957(4) 0.56892(19) 0.0151 1.0000 Uani . . . . . .
C25 C 0.73787(10) 0.5779(4) 0.5792(2) 0.0206 1.0000 Uani . . . . . .
C26 C 0.75054(11) 0.4559(4) 0.5868(3) 0.0262 1.0000 Uani . . . . . .
C27 C 0.73253(12) 0.3491(4) 0.5855(3) 0.0277 1.0000 Uani . . . . . .
C28 C 0.70132(12) 0.3662(4) 0.5758(3) 0.0279 1.0000 Uani . . . . . .
C29 C 0.68829(11) 0.4885(4) 0.5666(2) 0.0210 1.0000 Uani . . . . . .
P30 P 0.59659(2) 0.74113(10) 0.58508(5) 0.0149 1.0000 Uani . . . . . .
C31 C 0.58935(9) 0.8100(4) 0.6517(2) 0.0176 1.0000 Uani . . . . . .
C32 C 0.55733(9) 0.7766(5) 0.6511(2) 0.0212 1.0000 Uani . . . . . .
C33 C 0.55777(11) 0.8160(5) 0.7154(2) 0.0273 1.0000 Uani . . . . . .
C34 C 0.56348(11) 0.9606(5) 0.7268(2) 0.0276 1.0000 Uani . . . . . .
C35 C 0.59398(11) 1.0013(5) 0.7236(2) 0.0254 1.0000 Uani . . . . . .
C36 C 0.59436(10) 0.9563(4) 0.6605(2) 0.0196 1.0000 Uani . . . . . .
C37 C 0.55879(10) 0.7555(4) 0.5068(2) 0.0205 1.0000 Uani . . . . . .
C38 C 0.53339(11) 0.6509(5) 0.4935(2) 0.0296 1.0000 Uani . . . . . .
C39 C 0.50598(13) 0.6648(6) 0.4239(3) 0.0419 1.0000 Uani . . . . . .
C40 C 0.49069(12) 0.7972(6) 0.4127(3) 0.0451 1.0000 Uani . . . . . .
C41 C 0.51568(11) 0.9019(5) 0.4262(3) 0.0322 1.0000 Uani . . . . . .
C42 C 0.54365(10) 0.8895(5) 0.4950(2) 0.0229 1.0000 Uani . . . . . .
C43 C 0.60274(9) 0.5656(4) 0.60405(19) 0.0162 1.0000 Uani . . . . . .
C44 C 0.63875(9) 0.5419(4) 0.64921(19) 0.0164 1.0000 Uani . . . . . .
C45 C 0.64669(10) 0.3993(4) 0.6560(2) 0.0208 1.0000 Uani . . . . . .
C46 C 0.62695(10) 0.3280(4) 0.6831(2) 0.0224 1.0000 Uani . . . . . .
C47 C 0.59137(10) 0.3518(4) 0.6403(2) 0.0238 1.0000 Uani . . . . . .
C48 C 0.58357(10) 0.4953(4) 0.6335(2) 0.0209 1.0000 Uani . . . . . .
Cl49 Cl 0.53352(5) 0.2906(2) 0.45866(8) 0.0584 1.0000 Uani . . . . . .
C50 C 0.5333(3) 0.3338(11) 0.3848(6) 0.0808 1.0000 Uani . . . . . .
Cl51 Cl 0.53312(5) 0.1915(3) 0.34134(11) 0.0756 1.0000 Uani . . . . . .
Cl52 Cl 0.61280(5) 0.30763(18) 0.39814(11) 0.0630 1.0000 Uani . . . . . .
C53 C 0.6404(2) 0.4156(8) 0.3965(4) 0.0681 1.0000 Uani . . . . . .
H51 H 0.6937 0.6325 0.4473 0.0200 1.0000 Uiso . . . . . .
H61 H 0.6834 0.6941 0.3409 0.0206 1.0000 Uiso . . . . . .
H71 H 0.6661 0.9037 0.3057 0.0256 1.0000 Uiso . . . . . .
H81 H 0.6588 1.0502 0.3752 0.0220 1.0000 Uiso . . . . . .
H101 H 0.6845 1.0296 0.5377 0.0183 1.0000 Uiso . . . . . .
H102 H 0.6602 1.1031 0.4760 0.0183 1.0000 Uiso . . . . . .
H121 H 0.6037 0.8666 0.4084 0.0273 1.0000 Uiso . . . . . .
H122 H 0.5969 1.0128 0.4015 0.0273 1.0000 Uiso . . . . . .
H123 H 0.5788 0.9245 0.4282 0.0273 1.0000 Uiso . . . . . .
H131 H 0.6351 1.1252 0.5904 0.0257 1.0000 Uiso . . . . . .
H132 H 0.6173 1.1813 0.5199 0.0257 1.0000 Uiso . . . . . .
H133 H 0.5993 1.0930 0.5466 0.0257 1.0000 Uiso . . . . . .
H161 H 0.7309 0.7888 0.7528 0.0197 1.0000 Uiso . . . . . .
H162 H 0.7162 0.6968 0.6929 0.0197 1.0000 Uiso . . . . . .
H181 H 0.6652 0.7435 0.7505 0.0196 1.0000 Uiso . . . . . .
H182 H 0.6898 0.8487 0.7903 0.0196 1.0000 Uiso . . . . . .
H183 H 0.6539 0.8837 0.7492 0.0196 1.0000 Uiso . . . . . .
H191 H 0.6927 1.0702 0.6534 0.0253 1.0000 Uiso . . . . . .
H192 H 0.7072 1.0548 0.7291 0.0253 1.0000 Uiso . . . . . .
H193 H 0.6713 1.0898 0.6880 0.0253 1.0000 Uiso . . . . . .
H201 H 0.7712 0.9316 0.7614 0.0265 1.0000 Uiso . . . . . .
H211 H 0.7970 1.0496 0.7130 0.0253 1.0000 Uiso . . . . . .
H221 H 0.7777 1.0506 0.5994 0.0247 1.0000 Uiso . . . . . .
H231 H 0.7342 0.9185 0.5328 0.0193 1.0000 Uiso . . . . . .
H251 H 0.7508 0.6502 0.5824 0.0255 1.0000 Uiso . . . . . .
H261 H 0.7720 0.4453 0.5929 0.0313 1.0000 Uiso . . . . . .
H271 H 0.7413 0.2651 0.5905 0.0327 1.0000 Uiso . . . . . .
H281 H 0.6889 0.2932 0.5759 0.0345 1.0000 Uiso . . . . . .
H291 H 0.6666 0.4999 0.5588 0.0256 1.0000 Uiso . . . . . .
H311 H 0.6056 0.7731 0.6917 0.0224 1.0000 Uiso . . . . . .
H321 H 0.5536 0.6865 0.6449 0.0261 1.0000 Uiso . . . . . .
H322 H 0.5404 0.8205 0.6155 0.0261 1.0000 Uiso . . . . . .
H331 H 0.5740 0.7709 0.7507 0.0320 1.0000 Uiso . . . . . .
H332 H 0.5373 0.7953 0.7137 0.0320 1.0000 Uiso . . . . . .
H341 H 0.5651 0.9825 0.7684 0.0319 1.0000 Uiso . . . . . .
H342 H 0.5457 1.0057 0.6933 0.0319 1.0000 Uiso . . . . . .
H351 H 0.6121 0.9668 0.7605 0.0296 1.0000 Uiso . . . . . .
H352 H 0.5956 1.0933 0.7259 0.0296 1.0000 Uiso . . . . . .
H361 H 0.6143 0.9787 0.6621 0.0234 1.0000 Uiso . . . . . .
H362 H 0.5774 0.9979 0.6244 0.0234 1.0000 Uiso . . . . . .
H371 H 0.5651 0.7428 0.4733 0.0248 1.0000 Uiso . . . . . .
H381 H 0.5432 0.5689 0.5007 0.0338 1.0000 Uiso . . . . . .
H382 H 0.5252 0.6618 0.5254 0.0338 1.0000 Uiso . . . . . .
H391 H 0.5143 0.6523 0.3925 0.0466 1.0000 Uiso . . . . . .
H392 H 0.4900 0.6006 0.4155 0.0466 1.0000 Uiso . . . . . .
H401 H 0.4814 0.8055 0.4414 0.0477 1.0000 Uiso . . . . . .
H402 H 0.4741 0.8013 0.3681 0.0477 1.0000 Uiso . . . . . .
H411 H 0.5232 0.8980 0.3935 0.0361 1.0000 Uiso . . . . . .
H412 H 0.5053 0.9842 0.4214 0.0361 1.0000 Uiso . . . . . .
H421 H 0.5599 0.9511 0.5008 0.0286 1.0000 Uiso . . . . . .
H422 H 0.5364 0.9052 0.5271 0.0286 1.0000 Uiso . . . . . .
H431 H 0.5978 0.5239 0.5631 0.0203 1.0000 Uiso . . . . . .
H441 H 0.6509 0.5841 0.6305 0.0187 1.0000 Uiso . . . . . .
H442 H 0.6443 0.5768 0.6910 0.0187 1.0000 Uiso . . . . . .
H451 H 0.6689 0.3882 0.6844 0.0238 1.0000 Uiso . . . . . .
H452 H 0.6420 0.3653 0.6135 0.0238 1.0000 Uiso . . . . . .
H461 H 0.6331 0.3554 0.7267 0.0267 1.0000 Uiso . . . . . .
H462 H 0.6312 0.2375 0.6836 0.0267 1.0000 Uiso . . . . . .
H471 H 0.5851 0.3165 0.5981 0.0288 1.0000 Uiso . . . . . .
H472 H 0.5797 0.3100 0.6601 0.0288 1.0000 Uiso . . . . . .
H481 H 0.5890 0.5299 0.6763 0.0242 1.0000 Uiso . . . . . .
H482 H 0.5611 0.5068 0.6064 0.0242 1.0000 Uiso . . . . . .
H501 H 0.5507 0.3931 0.3912 0.1042 1.0000 Uiso . . . . . .
H502 H 0.5135 0.3892 0.3576 0.1042 1.0000 Uiso . . . . . .
H531 H 0.6594 0.4117 0.4385 0.0729 1.0000 Uiso . . . . . .
H532 H 0.6318 0.5015 0.3931 0.0729 1.0000 Uiso . . . . . .
Cl540 Cl 0.64150(13) 0.4385(5) 0.3216(2) 0.0653 0.5000 Uani . U . . . .
Cl541 Cl 0.65247(10) 0.3657(4) 0.3435(2) 0.0542 0.5000 Uani . U . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . Cl2 . 2.4941(11) yes
Ir1 . P3 . 2.3239(12) yes
Ir1 . Si11 . 2.3227(12) yes
Ir1 . Si17 . 2.3667(12) yes
Ir1 . P30 . 2.3877(12) yes
P3 . C4 . 1.816(4) yes
P3 . C14 . 1.832(4) yes
P3 . C24 . 1.839(4) yes
C4 . C5 . 1.398(5) yes
C4 . C9 . 1.407(5) yes
C5 . C6 . 1.378(5) yes
C5 . H51 . 0.956 no
C6 . C7 . 1.386(6) yes
C6 . H61 . 0.974 no
C7 . C8 . 1.384(6) yes
C7 . H71 . 0.950 no
C8 . C9 . 1.400(5) yes
C8 . H81 . 0.961 no
C9 . C10 . 1.502(5) yes
C10 . Si11 . 1.902(4) yes
C10 . H101 . 0.954 no
C10 . H102 . 0.952 no
Si11 . C12 . 1.879(4) yes
Si11 . C13 . 1.876(4) yes
C12 . H121 . 0.949 no
C12 . H122 . 0.956 no
C12 . H123 . 0.947 no
C13 . H131 . 0.961 no
C13 . H132 . 0.944 no
C13 . H133 . 0.958 no
C14 . C15 . 1.408(5) yes
C14 . C23 . 1.401(5) yes
C15 . C16 . 1.477(6) yes
C15 . C20 . 1.400(5) yes
C16 . Si17 . 1.926(4) yes
C16 . H161 . 0.952 no
C16 . H162 . 0.949 no
Si17 . C18 . 1.885(4) yes
Si17 . C19 . 1.893(4) yes
C18 . H181 . 0.956 no
C18 . H182 . 0.948 no
C18 . H183 . 0.953 no
C19 . H191 . 0.947 no
C19 . H192 . 0.946 no
C19 . H193 . 0.958 no
C20 . C21 . 1.381(7) yes
C20 . H201 . 0.967 no
C21 . C22 . 1.379(7) yes
C21 . H211 . 0.951 no
C22 . C23 . 1.390(6) yes
C22 . H221 . 0.957 no
C23 . H231 . 0.962 no
C24 . C25 . 1.399(6) yes
C24 . C29 . 1.389(6) yes
C25 . C26 . 1.381(6) yes
C25 . H251 . 0.948 no
C26 . C27 . 1.390(7) yes
C26 . H261 . 0.955 no
C27 . C28 . 1.387(7) yes
C27 . H271 . 0.953 no
C28 . C29 . 1.388(6) yes
C28 . H281 . 0.961 no
C29 . H291 . 0.958 no
P30 . C31 . 1.850(4) yes
P30 . C37 . 1.862(4) yes
P30 . C43 . 1.873(4) yes
C31 . C32 . 1.535(6) yes
C31 . C36 . 1.543(6) yes
C31 . H311 . 0.964 no
C32 . C33 . 1.519(6) yes
C32 . H321 . 0.954 no
C32 . H322 . 0.954 no
C33 . C34 . 1.533(8) yes
C33 . H331 . 0.943 no
C33 . H332 . 0.965 no
C34 . C35 . 1.526(7) yes
C34 . H341 . 0.947 no
C34 . H342 . 0.959 no
C35 . C36 . 1.524(6) yes
C35 . H351 . 0.954 no
C35 . H352 . 0.962 no
C36 . H361 . 0.946 no
C36 . H362 . 0.950 no
C37 . C38 . 1.540(6) yes
C37 . C42 . 1.535(6) yes
C37 . H371 . 0.949 no
C38 . C39 . 1.528(6) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.973 no
C39 . C40 . 1.522(9) yes
C39 . H391 . 0.969 no
C39 . H392 . 0.956 no
C40 . C41 . 1.527(7) yes
C40 . H401 . 0.945 no
C40 . H402 . 0.960 no
C41 . C42 . 1.524(6) yes
C41 . H411 . 0.962 no
C41 . H412 . 0.968 no
C42 . H421 . 0.959 no
C42 . H422 . 0.951 no
C43 . C44 . 1.544(5) yes
C43 . C48 . 1.533(6) yes
C43 . H431 . 0.960 no
C44 . C45 . 1.523(6) yes
C44 . H441 . 0.962 no
C44 . H442 . 0.941 no
C45 . C46 . 1.523(6) yes
C45 . H451 . 0.950 no
C45 . H452 . 0.961 no
C46 . C47 . 1.520(6) yes
C46 . H461 . 0.946 no
C46 . H462 . 0.963 no
C47 . C48 . 1.532(6) yes
C47 . H471 . 0.946 no
C47 . H472 . 0.960 no
C48 . H481 . 0.962 no
C48 . H482 . 0.953 no
Cl49 . C50 . 1.743(10) yes
C50 . Cl51 . 1.784(12) yes
C50 . H501 . 0.979 no
C50 . H502 . 1.028 no
Cl52 . C53 . 1.729(7) yes
C53 . H531 . 0.967 no
C53 . H532 . 0.971 no
C53 . Cl540 . 1.754(8) yes
C53 . Cl541 . 1.640(8) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Ir1 . P3 . 86.43(3) yes
Cl2 . Ir1 . Si11 . 94.81(5) yes
P3 . Ir1 . Si11 . 88.74(4) yes
Cl2 . Ir1 . Si17 . 166.15(4) yes
P3 . Ir1 . Si17 . 87.25(4) yes
Si11 . Ir1 . Si17 . 97.36(5) yes
Cl2 . Ir1 . P30 . 83.86(5) yes
P3 . Ir1 . P30 . 166.96(3) yes
Si11 . Ir1 . P30 . 100.71(4) yes
Si17 . Ir1 . P30 . 100.28(5) yes
Ir1 . P3 . C4 . 112.83(13) yes
Ir1 . P3 . C14 . 120.31(13) yes
C4 . P3 . C14 . 102.03(17) yes
Ir1 . P3 . C24 . 114.22(13) yes
C4 . P3 . C24 . 104.88(18) yes
C14 . P3 . C24 . 100.62(18) yes
P3 . C4 . C5 . 122.2(3) yes
P3 . C4 . C9 . 117.7(3) yes
C5 . C4 . C9 . 120.1(3) yes
C4 . C5 . C6 . 120.6(4) yes
C4 . C5 . H51 . 119.3 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 120.0(4) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 120.2 no
C6 . C7 . C8 . 119.9(4) yes
C6 . C7 . H71 . 119.5 no
C8 . C7 . H71 . 120.6 no
C7 . C8 . C9 . 121.4(4) yes
C7 . C8 . H81 . 119.5 no
C9 . C8 . H81 . 119.1 no
C4 . C9 . C8 . 118.0(4) yes
C4 . C9 . C10 . 121.2(3) yes
C8 . C9 . C10 . 120.8(3) yes
C9 . C10 . Si11 . 110.9(3) yes
C9 . C10 . H101 . 109.0 no
Si11 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 108.8 no
Si11 . C10 . H102 . 109.7 no
H101 . C10 . H102 . 108.9 no
C10 . Si11 . Ir1 . 111.66(13) yes
C10 . Si11 . C12 . 101.25(19) yes
Ir1 . Si11 . C12 . 111.53(15) yes
C10 . Si11 . C13 . 104.84(18) yes
Ir1 . Si11 . C13 . 119.43(13) yes
C12 . Si11 . C13 . 106.4(2) yes
Si11 . C12 . H121 . 109.6 no
Si11 . C12 . H122 . 109.3 no
H121 . C12 . H122 . 109.1 no
Si11 . C12 . H123 . 109.8 no
H121 . C12 . H123 . 109.8 no
H122 . C12 . H123 . 109.3 no
Si11 . C13 . H131 . 109.8 no
Si11 . C13 . H132 . 110.8 no
H131 . C13 . H132 . 109.1 no
Si11 . C13 . H133 . 110.0 no
H131 . C13 . H133 . 107.9 no
H132 . C13 . H133 . 109.3 no
P3 . C14 . C15 . 118.3(3) yes
P3 . C14 . C23 . 121.6(3) yes
C15 . C14 . C23 . 120.1(3) yes
C14 . C15 . C16 . 120.7(3) yes
C14 . C15 . C20 . 117.9(4) yes
C16 . C15 . C20 . 121.1(4) yes
C15 . C16 . Si17 . 108.7(3) yes
C15 . C16 . H161 . 109.1 no
Si17 . C16 . H161 . 110.1 no
C15 . C16 . H162 . 109.5 no
Si17 . C16 . H162 . 110.0 no
H161 . C16 . H162 . 109.4 no
C16 . Si17 . Ir1 . 105.76(13) yes
C16 . Si17 . C18 . 99.52(17) yes
Ir1 . Si17 . C18 . 120.67(13) yes
C16 . Si17 . C19 . 102.50(19) yes
Ir1 . Si17 . C19 . 122.47(14) yes
C18 . Si17 . C19 . 102.21(19) yes
Si17 . C18 . H181 . 109.5 no
Si17 . C18 . H182 . 110.1 no
H181 . C18 . H182 . 109.2 no
Si17 . C18 . H183 . 109.8 no
H181 . C18 . H183 . 108.7 no
H182 . C18 . H183 . 109.4 no
Si17 . C19 . H191 . 109.7 no
Si17 . C19 . H192 . 109.8 no
H191 . C19 . H192 . 110.0 no
Si17 . C19 . H193 . 109.1 no
H191 . C19 . H193 . 109.0 no
H192 . C19 . H193 . 109.1 no
C15 . C20 . C21 . 121.6(4) yes
C15 . C20 . H201 . 119.3 no
C21 . C20 . H201 . 119.1 no
C20 . C21 . C22 . 120.2(4) yes
C20 . C21 . H211 . 120.1 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.0(4) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 120.1 no
C14 . C23 . C22 . 120.2(4) yes
C14 . C23 . H231 . 119.6 no
C22 . C23 . H231 . 120.2 no
P3 . C24 . C25 . 120.0(3) yes
P3 . C24 . C29 . 121.4(3) yes
C25 . C24 . C29 . 118.6(4) yes
C24 . C25 . C26 . 120.3(4) yes
C24 . C25 . H251 . 119.7 no
C26 . C25 . H251 . 120.1 no
C25 . C26 . C27 . 120.9(4) yes
C25 . C26 . H261 . 119.2 no
C27 . C26 . H261 . 119.9 no
C26 . C27 . C28 . 119.1(4) yes
C26 . C27 . H271 . 120.5 no
C28 . C27 . H271 . 120.4 no
C27 . C28 . C29 . 120.1(4) yes
C27 . C28 . H281 . 119.7 no
C29 . C28 . H281 . 120.1 no
C24 . C29 . C28 . 121.0(4) yes
C24 . C29 . H291 . 119.0 no
C28 . C29 . H291 . 120.0 no
Ir1 . P30 . C31 . 124.40(14) yes
Ir1 . P30 . C37 . 114.15(15) yes
C31 . P30 . C37 . 107.93(19) yes
Ir1 . P30 . C43 . 96.70(13) yes
C31 . P30 . C43 . 104.82(18) yes
C37 . P30 . C43 . 106.24(18) yes
P30 . C31 . C32 . 116.8(3) yes
P30 . C31 . C36 . 114.6(3) yes
C32 . C31 . C36 . 108.4(3) yes
P30 . C31 . H311 . 105.3 no
C32 . C31 . H311 . 105.3 no
C36 . C31 . H311 . 105.3 no
C31 . C32 . C33 . 110.4(4) yes
C31 . C32 . H321 . 109.7 no
C33 . C32 . H321 . 109.3 no
C31 . C32 . H322 . 109.1 no
C33 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 108.8 no
C32 . C33 . C34 . 110.8(4) yes
C32 . C33 . H331 . 110.0 no
C34 . C33 . H331 . 109.6 no
C32 . C33 . H332 . 109.0 no
C34 . C33 . H332 . 108.7 no
H331 . C33 . H332 . 108.8 no
C33 . C34 . C35 . 111.1(4) yes
C33 . C34 . H341 . 109.6 no
C35 . C34 . H341 . 109.5 no
C33 . C34 . H342 . 109.1 no
C35 . C34 . H342 . 108.4 no
H341 . C34 . H342 . 109.0 no
C34 . C35 . C36 . 112.1(4) yes
C34 . C35 . H351 . 109.1 no
C36 . C35 . H351 . 109.3 no
C34 . C35 . H352 . 109.1 no
C36 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 108.1 no
C31 . C36 . C35 . 111.2(3) yes
C31 . C36 . H361 . 109.8 no
C35 . C36 . H361 . 108.9 no
C31 . C36 . H362 . 108.8 no
C35 . C36 . H362 . 108.3 no
H361 . C36 . H362 . 109.9 no
P30 . C37 . C38 . 116.3(3) yes
P30 . C37 . C42 . 113.8(3) yes
C38 . C37 . C42 . 110.9(4) yes
P30 . C37 . H371 . 104.7 no
C38 . C37 . H371 . 103.9 no
C42 . C37 . H371 . 106.1 no
C37 . C38 . C39 . 110.2(4) yes
C37 . C38 . H381 . 109.5 no
C39 . C38 . H381 . 112.0 no
C37 . C38 . H382 . 107.7 no
C39 . C38 . H382 . 109.7 no
H381 . C38 . H382 . 107.6 no
C38 . C39 . C40 . 111.6(5) yes
C38 . C39 . H391 . 109.1 no
C40 . C39 . H391 . 108.4 no
C38 . C39 . H392 . 110.6 no
C40 . C39 . H392 . 109.6 no
H391 . C39 . H392 . 107.4 no
C39 . C40 . C41 . 110.9(4) yes
C39 . C40 . H401 . 107.4 no
C41 . C40 . H401 . 110.5 no
C39 . C40 . H402 . 108.0 no
C41 . C40 . H402 . 110.9 no
H401 . C40 . H402 . 109.1 no
C40 . C41 . C42 . 111.5(4) yes
C40 . C41 . H411 . 109.3 no
C42 . C41 . H411 . 110.6 no
C40 . C41 . H412 . 108.2 no
C42 . C41 . H412 . 110.1 no
H411 . C41 . H412 . 107.0 no
C37 . C42 . C41 . 111.6(4) yes
C37 . C42 . H421 . 108.0 no
C41 . C42 . H421 . 109.9 no
C37 . C42 . H422 . 108.7 no
C41 . C42 . H422 . 109.8 no
H421 . C42 . H422 . 108.6 no
P30 . C43 . C44 . 108.5(3) yes
P30 . C43 . C48 . 120.7(3) yes
C44 . C43 . C48 . 108.1(3) yes
P30 . C43 . H431 . 105.9 no
C44 . C43 . H431 . 106.4 no
C48 . C43 . H431 . 106.5 no
C43 . C44 . C45 . 111.5(3) yes
C43 . C44 . H441 . 108.7 no
C45 . C44 . H441 . 109.0 no
C43 . C44 . H442 . 109.0 no
C45 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 109.2 no
C44 . C45 . C46 . 110.7(3) yes
C44 . C45 . H451 . 109.3 no
C46 . C45 . H451 . 110.0 no
C44 . C45 . H452 . 109.0 no
C46 . C45 . H452 . 109.3 no
H451 . C45 . H452 . 108.6 no
C45 . C46 . C47 . 110.6(3) yes
C45 . C46 . H461 . 109.3 no
C47 . C46 . H461 . 110.2 no
C45 . C46 . H462 . 108.9 no
C47 . C46 . H462 . 109.2 no
H461 . C46 . H462 . 108.7 no
C46 . C47 . C48 . 111.5(4) yes
C46 . C47 . H471 . 109.4 no
C48 . C47 . H471 . 109.1 no
C46 . C47 . H472 . 108.5 no
C48 . C47 . H472 . 109.3 no
H471 . C47 . H472 . 108.9 no
C43 . C48 . C47 . 110.6(4) yes
C43 . C48 . H481 . 109.4 no
C47 . C48 . H481 . 108.9 no
C43 . C48 . H482 . 110.4 no
C47 . C48 . H482 . 109.3 no
H481 . C48 . H482 . 108.2 no
Cl49 . C50 . Cl51 . 108.7(6) yes
Cl49 . C50 . H501 . 112.5 no
Cl51 . C50 . H501 . 113.7 no
Cl49 . C50 . H502 . 109.6 no
Cl51 . C50 . H502 . 110.9 no
H501 . C50 . H502 . 101.2 no
Cl52 . C53 . H531 . 108.2 no
Cl52 . C53 . H532 . 108.4 no
H531 . C53 . H532 . 106.3 no
Cl52 . C53 . Cl540 . 117.7(4) yes
H531 . C53 . Cl540 . 123.3 no
H532 . C53 . Cl540 . 89.5 no
Cl52 . C53 . Cl541 . 108.8(4) yes
H531 . C53 . Cl541 . 104.2 no
H532 . C53 . Cl541 . 120.2 no
Cl540 . C53 . Cl541 . 31.4(2) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C32 . H321 . C48 . 136 0.95 2.52 3.276(7) yes


####################################################################### 
# 
# 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_cynthia301117
_database_code_depnum_ccdc_archive 'CCDC 1939179'
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_cell_length_a                   9.7364(12)
_cell_length_b                   9.9162(14)
_cell_length_c                   14.706(2)
_cell_angle_alpha                82.877(5)
_cell_angle_beta                 72.789(4)
_cell_angle_gamma                77.865(4)
_cell_volume                     1323.0(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C26 H29 Cl1 Ir1 O2 P1 Si2 
# Dc =      1.73 Fooo =    676.00 Mu =     53.20 M =    688.33
# Found Formula = C26 H29 Cl1 Ir1 O2 P1 Si2 
# Dc =      1.73 FOOO =    676.00 Mu =     53.20 M =    688.33

_chemical_formula_sum            'C26 H29 Cl1 Ir1 O2 P1 Si2'
_chemical_formula_moiety         'C26 H29 Cl1 Ir1 O2 P1 Si2'
_chemical_compound_source        ?
_chemical_formula_weight         688.33


_cell_measurement_reflns_used    9757
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    293

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    5.320

# Sheldrick geometric approximatio 0.85 0.90 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.90
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      293
_diffrn_reflns_number            54275
_reflns_number_total             5457
_diffrn_reflns_av_R_equivalents  0.061
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5457 
# Theoretical number of reflections is about 10956 


_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         26.488
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        26.488
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_reflns_limit_h_min              -11
_reflns_limit_h_max              12
_reflns_limit_k_min              -12
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              18


_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.78
_refine_diff_density_max         2.36


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     0
_refine_ls_number_parameters     298
_refine_ls_wR_factor_ref         0.0277
_refine_ls_goodness_of_fit_ref   1.0850
_refine_ls_shift/su_max          0.0019696
_refine_ls_shift/su_mean         0.0000257


# The values computed with all filters except I/sigma 

_refine_ls_R_factor_all          0.0306
_refine_ls_wR_factor_all         0.0298

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4978
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_gt          0.0280

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.46 -0.668 0.987 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.5048(4) 0.9466(4) 0.1433(3) 0.0246 1.0000 Uani . . . . . .
C2 C 0.5466(4) 0.6694(4) 0.0734(3) 0.0244 1.0000 Uani . . . . . .
C3 C 0.7162(5) 0.4665(5) 0.3321(4) 0.0422 1.0000 Uani . . . . . .
H31 H 0.7502 0.3663 0.3362 0.0500 1.0000 Uiso . . . . . .
H33 H 0.6671 0.4982 0.3962 0.0500 1.0000 Uiso . . . . . .
H32 H 0.8009 0.5123 0.3032 0.0500 1.0000 Uiso . . . . . .
C4 C 0.6705(5) 0.3918(4) 0.1553(3) 0.0367 1.0000 Uani . . . . . .
H41 H 0.6912 0.2970 0.1817 0.0500 1.0000 Uiso . . . . . .
H43 H 0.7613 0.4198 0.1154 0.0500 1.0000 Uiso . . . . . .
H42 H 0.6020 0.3989 0.1171 0.0500 1.0000 Uiso . . . . . .
C5 C 0.5418(6) 0.7501(6) 0.4493(3) 0.0473 1.0000 Uani . . . . . .
H51 H 0.5038 0.8070 0.5046 0.0500 1.0000 Uiso . . . . . .
H52 H 0.6468 0.7155 0.4402 0.0500 1.0000 Uiso . . . . . .
H53 H 0.4909 0.6711 0.4616 0.0500 1.0000 Uiso . . . . . .
C6 C 0.6324(5) 0.9889(6) 0.3154(4) 0.0490 1.0000 Uani . . . . . .
H62 H 0.6001 1.0638 0.2736 0.0500 1.0000 Uiso . . . . . .
H61 H 0.7338 0.9442 0.2851 0.0500 1.0000 Uiso . . . . . .
H63 H 0.6286 1.0228 0.3761 0.0500 1.0000 Uiso . . . . . .
C7 C 0.4091(4) 0.4512(4) 0.3256(3) 0.0264 1.0000 Uani . . . . . .
H72 H 0.4314 0.3554 0.3525 0.0500 1.0000 Uiso . . . . . .
H71 H 0.3582 0.5109 0.3794 0.0500 1.0000 Uiso . . . . . .
C8 C 0.3095(4) 0.4570(4) 0.2633(2) 0.0229 1.0000 Uani . . . . . .
C9 C 0.2833(4) 0.3353(4) 0.2404(3) 0.0289 1.0000 Uani . . . . . .
H91 H 0.3283 0.2497 0.2639 0.0500 1.0000 Uiso . . . . . .
C10 C 0.1924(5) 0.3360(4) 0.1836(3) 0.0355 1.0000 Uani . . . . . .
H101 H 0.1773 0.2511 0.1688 0.0500 1.0000 Uiso . . . . . .
C11 C 0.1246(5) 0.4592(5) 0.1488(3) 0.0356 1.0000 Uani . . . . . .
H111 H 0.0607 0.4591 0.1106 0.0500 1.0000 Uiso . . . . . .
C12 C 0.1502(4) 0.5832(4) 0.1689(3) 0.0251 1.0000 Uani . . . . . .
H121 H 0.1035 0.6683 0.1449 0.0500 1.0000 Uiso . . . . . .
C13 C 0.2437(3) 0.5829(3) 0.2249(2) 0.0184 1.0000 Uani . . . . . .
C14 C 0.1774(4) 0.8814(3) 0.1882(2) 0.0183 1.0000 Uani . . . . . .
C15 C 0.0536(4) 0.9657(3) 0.2387(2) 0.0211 1.0000 Uani . . . . . .
H151 H 0.0186 0.9493 0.3058 0.0500 1.0000 Uiso . . . . . .
C16 C -0.0208(4) 1.0748(4) 0.1919(3) 0.0263 1.0000 Uani . . . . . .
H161 H -0.1051 1.1328 0.2276 0.0500 1.0000 Uiso . . . . . .
C17 C 0.0279(4) 1.0981(4) 0.0941(3) 0.0282 1.0000 Uani . . . . . .
H171 H -0.0229 1.1727 0.0621 0.0500 1.0000 Uiso . . . . . .
C18 C 0.1500(4) 1.0122(4) 0.0430(3) 0.0294 1.0000 Uani . . . . . .
H181 H 0.1821 1.0267 -0.0243 0.0500 1.0000 Uiso . . . . . .
C19 C 0.2247(4) 0.9046(4) 0.0890(3) 0.0271 1.0000 Uani . . . . . .
H191 H 0.3085 0.8468 0.0537 0.0500 1.0000 Uiso . . . . . .
C20 C 0.3173(4) 0.9568(4) 0.3819(3) 0.0244 1.0000 Uani . . . . . .
H202 H 0.3130 1.0211 0.4291 0.0500 1.0000 Uiso . . . . . .
H201 H 0.2897 1.0113 0.3269 0.0500 1.0000 Uiso . . . . . .
C21 C 0.2104(4) 0.8622(3) 0.4259(2) 0.0193 1.0000 Uani . . . . . .
C22 C 0.1329(4) 0.8688(4) 0.5234(3) 0.0249 1.0000 Uani . . . . . .
H221 H 0.1510 0.9317 0.5598 0.0500 1.0000 Uiso . . . . . .
C23 C 0.0299(4) 0.7860(4) 0.5664(2) 0.0249 1.0000 Uani . . . . . .
H231 H -0.0201 0.7923 0.6323 0.0500 1.0000 Uiso . . . . . .
C24 C 0.0005(4) 0.6952(4) 0.5140(3) 0.0262 1.0000 Uani . . . . . .
H241 H -0.0728 0.6416 0.5428 0.0500 1.0000 Uiso . . . . . .
C25 C 0.0781(4) 0.6830(3) 0.4190(3) 0.0221 1.0000 Uani . . . . . .
H251 H 0.0595 0.6188 0.3833 0.0500 1.0000 Uiso . . . . . .
C26 C 0.1852(4) 0.7639(3) 0.3749(2) 0.0180 1.0000 Uani . . . . . .
Si1 Si 0.58584(11) 0.51101(11) 0.25635(8) 0.0268 1.0000 Uani . . . . . .
Si2 Si 0.51098(11) 0.85617(11) 0.33988(7) 0.0259 1.0000 Uani . . . . . .
P1 P 0.28196(9) 0.74463(8) 0.24903(6) 0.0152 1.0000 Uani . . . . . .
Cl1 Cl 0.79168(10) 0.73113(11) 0.15213(8) 0.0364 1.0000 Uani . . . . . .
Ir1 Ir 0.528040(13) 0.750935(13) 0.193981(9) 0.0160 1.0000 Uani . . . . . .
O1 O 0.4948(4) 1.0548(3) 0.1131(2) 0.0401 1.0000 Uani . . . . . .
O2 O 0.5552(4) 0.6279(3) 0.0043(2) 0.0381 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . Ir1 . 1.982(4) yes
C1 . O1 . 1.105(5) yes
C2 . Ir1 . 1.984(4) yes
C2 . O2 . 1.117(5) yes
C3 . H31 . 0.979 no
C3 . H33 . 0.978 no
C3 . H32 . 0.985 no
C3 . Si1 . 1.878(4) yes
C4 . H41 . 0.975 no
C4 . H43 . 0.980 no
C4 . H42 . 0.979 no
C4 . Si1 . 1.894(5) yes
C5 . H51 . 0.982 no
C5 . H52 . 0.981 no
C5 . H53 . 0.984 no
C5 . Si2 . 1.876(5) yes
C6 . H62 . 0.965 no
C6 . H61 . 0.987 no
C6 . H63 . 0.980 no
C6 . Si2 . 1.883(5) yes
C7 . H72 . 0.988 no
C7 . H71 . 0.991 no
C7 . C8 . 1.507(5) yes
C7 . Si1 . 1.895(4) yes
C8 . C9 . 1.384(5) yes
C8 . C13 . 1.411(5) yes
C9 . H91 . 0.944 no
C9 . C10 . 1.384(6) yes
C10 . H101 . 0.946 no
C10 . C11 . 1.378(7) yes
C11 . H111 . 0.954 no
C11 . C12 . 1.387(6) yes
C12 . H121 . 0.949 no
C12 . C13 . 1.396(5) yes
C13 . P1 . 1.819(3) yes
C14 . C15 . 1.380(5) yes
C14 . C19 . 1.398(5) yes
C14 . P1 . 1.826(3) yes
C15 . H151 . 0.949 no
C15 . C16 . 1.397(5) yes
C16 . H161 . 0.949 no
C16 . C17 . 1.381(6) yes
C17 . H171 . 0.953 no
C17 . C18 . 1.381(6) yes
C18 . H181 . 0.948 no
C18 . C19 . 1.383(5) yes
C19 . H191 . 0.944 no
C20 . H202 . 0.986 no
C20 . H201 . 0.988 no
C20 . C21 . 1.498(5) yes
C20 . Si2 . 1.899(4) yes
C21 . C22 . 1.411(5) yes
C21 . C26 . 1.402(5) yes
C22 . H221 . 0.944 no
C22 . C23 . 1.386(5) yes
C23 . H231 . 0.951 no
C23 . C24 . 1.378(6) yes
C24 . H241 . 0.947 no
C24 . C25 . 1.384(5) yes
C25 . H251 . 0.949 no
C25 . C26 . 1.404(5) yes
C26 . P1 . 1.825(3) yes
Si1 . Ir1 . 2.4535(10) yes
Si2 . Ir1 . 2.4478(11) yes
P1 . Ir1 . 2.3026(8) yes
Cl1 . Ir1 . 2.4269(10) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Ir1 . C1 . O1 . 178.1(3) yes
Ir1 . C2 . O2 . 177.6(3) yes
H31 . C3 . H33 . 109.7 no
H31 . C3 . H32 . 109.2 no
H33 . C3 . H32 . 109.2 no
H31 . C3 . Si1 . 109.7 no
H33 . C3 . Si1 . 109.7 no
H32 . C3 . Si1 . 109.4 no
H41 . C4 . H43 . 109.9 no
H41 . C4 . H42 . 110.0 no
H43 . C4 . H42 . 109.6 no
H41 . C4 . Si1 . 109.3 no
H43 . C4 . Si1 . 109.0 no
H42 . C4 . Si1 . 109.1 no
H51 . C5 . H52 . 109.2 no
H51 . C5 . H53 . 109.0 no
H52 . C5 . H53 . 109.1 no
H51 . C5 . Si2 . 109.8 no
H52 . C5 . Si2 . 109.9 no
H53 . C5 . Si2 . 109.8 no
H62 . C6 . H61 . 110.1 no
H62 . C6 . H63 . 110.7 no
H61 . C6 . H63 . 108.9 no
H62 . C6 . Si2 . 109.6 no
H61 . C6 . Si2 . 108.6 no
H63 . C6 . Si2 . 108.9 no
H72 . C7 . H71 . 108.0 no
H72 . C7 . C8 . 109.3 no
H71 . C7 . C8 . 109.2 no
H72 . C7 . Si1 . 109.4 no
H71 . C7 . Si1 . 109.3 no
C8 . C7 . Si1 . 111.6(2) yes
C7 . C8 . C9 . 119.6(3) yes
C7 . C8 . C13 . 122.4(3) yes
C9 . C8 . C13 . 118.1(3) yes
C8 . C9 . H91 . 119.6 no
C8 . C9 . C10 . 121.4(4) yes
H91 . C9 . C10 . 119.0 no
C9 . C10 . H101 . 119.5 no
C9 . C10 . C11 . 120.3(4) yes
H101 . C10 . C11 . 120.2 no
C10 . C11 . H111 . 120.0 no
C10 . C11 . C12 . 119.8(4) yes
H111 . C11 . C12 . 120.2 no
C11 . C12 . H121 . 120.0 no
C11 . C12 . C13 . 120.0(4) yes
H121 . C12 . C13 . 120.0 no
C8 . C13 . C12 . 120.3(3) yes
C8 . C13 . P1 . 119.4(3) yes
C12 . C13 . P1 . 120.4(3) yes
C15 . C14 . C19 . 118.9(3) yes
C15 . C14 . P1 . 121.1(3) yes
C19 . C14 . P1 . 120.0(3) yes
C14 . C15 . H151 . 119.8 no
C14 . C15 . C16 . 120.5(3) yes
H151 . C15 . C16 . 119.7 no
C15 . C16 . H161 . 119.7 no
C15 . C16 . C17 . 120.1(3) yes
H161 . C16 . C17 . 120.2 no
C16 . C17 . H171 . 120.1 no
C16 . C17 . C18 . 119.5(3) yes
H171 . C17 . C18 . 120.4 no
C17 . C18 . H181 . 119.5 no
C17 . C18 . C19 . 120.7(4) yes
H181 . C18 . C19 . 119.8 no
C14 . C19 . C18 . 120.3(3) yes
C14 . C19 . H191 . 119.6 no
C18 . C19 . H191 . 120.1 no
H202 . C20 . H201 . 108.5 no
H202 . C20 . C21 . 109.3 no
H201 . C20 . C21 . 109.0 no
H202 . C20 . Si2 . 109.4 no
H201 . C20 . Si2 . 109.3 no
C21 . C20 . Si2 . 111.4(2) yes
C20 . C21 . C22 . 119.5(3) yes
C20 . C21 . C26 . 122.8(3) yes
C22 . C21 . C26 . 117.7(3) yes
C21 . C22 . H221 . 119.2 no
C21 . C22 . C23 . 121.4(3) yes
H221 . C22 . C23 . 119.4 no
C22 . C23 . H231 . 119.5 no
C22 . C23 . C24 . 120.2(3) yes
H231 . C23 . C24 . 120.3 no
C23 . C24 . H241 . 120.1 no
C23 . C24 . C25 . 119.7(3) yes
H241 . C24 . C25 . 120.2 no
C24 . C25 . H251 . 119.7 no
C24 . C25 . C26 . 120.8(3) yes
H251 . C25 . C26 . 119.5 no
C25 . C26 . C21 . 120.0(3) yes
C25 . C26 . P1 . 118.6(3) yes
C21 . C26 . P1 . 121.3(2) yes
C7 . Si1 . C4 . 105.19(18) yes
C7 . Si1 . C3 . 108.14(19) yes
C4 . Si1 . C3 . 103.8(2) yes
C7 . Si1 . Ir1 . 108.84(11) yes
C4 . Si1 . Ir1 . 110.70(13) yes
C3 . Si1 . Ir1 . 119.24(16) yes
C20 . Si2 . C6 . 105.2(2) yes
C20 . Si2 . C5 . 104.1(2) yes
C6 . Si2 . C5 . 105.5(3) yes
C20 . Si2 . Ir1 . 106.85(11) yes
C6 . Si2 . Ir1 . 111.52(17) yes
C5 . Si2 . Ir1 . 122.23(17) yes
C14 . P1 . C26 . 103.27(15) yes
C14 . P1 . C13 . 106.05(15) yes
C26 . P1 . C13 . 103.79(15) yes
C14 . P1 . Ir1 . 110.81(11) yes
C26 . P1 . Ir1 . 120.42(11) yes
C13 . P1 . Ir1 . 111.31(11) yes
Cl1 . Ir1 . C2 . 90.04(11) yes
Cl1 . Ir1 . C1 . 91.22(11) yes
C2 . Ir1 . C1 . 96.56(15) yes
Cl1 . Ir1 . Si1 . 82.34(3) yes
C2 . Ir1 . Si1 . 85.32(10) yes
C1 . Ir1 . Si1 . 173.30(11) yes
Cl1 . Ir1 . P1 . 172.06(3) yes
C2 . Ir1 . P1 . 92.27(10) yes
C1 . Ir1 . P1 . 96.06(11) yes
Si1 . Ir1 . P1 . 90.28(3) yes
Cl1 . Ir1 . Si2 . 88.59(4) yes
C2 . Ir1 . Si2 . 178.12(11) yes
C1 . Ir1 . Si2 . 82.19(11) yes
Si1 . Ir1 . Si2 . 95.77(4) yes
P1 . Ir1 . Si2 . 89.25(3) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.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_Cynthia070417
_database_code_depnum_ccdc_archive 'CCDC 1939181'
_audit_update_record             
;
2019-07-08 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;

_cell_length_a                   14.0609(6)
_cell_length_b                   9.4670(4)
_cell_length_c                   27.1645(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.7900(10)
_cell_angle_gamma                90
_cell_volume                     3496.2(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Si 0.0817 0.0704 6.2915 2.4386 3.0353 32.3337 1.9891 0.6785 1.5410 81.6937
1.1407 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ir -1.4442 7.9887 27.3049 1.5928 16.7296 8.8655 15.6115 0.4179 5.8338 45.0011
11.4722 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C32 H41 Cl1 Ir1 N4 P1 Si2 
# Dc =      1.51 Fooo =   1592.00 Mu =     40.36 M =    796.52
# Found Formula = C32 H41.00 Cl1 Ir1 N4 P1 Si2 
# Dc =      1.51 FOOO =   1591.99 Mu =     40.36 M =    796.52

_chemical_formula_sum            'C32 H41 Cl Ir N4 P Si2'
_chemical_formula_moiety         'C28 H35 Cl Ir N2 P Si2, 2(C2 H3 N)'
_chemical_compound_source        ?
_chemical_formula_weight         796.52


_cell_measurement_reflns_used    9908
_cell_measurement_theta_min      2
_cell_measurement_theta_max      26
_cell_measurement_temperature    100

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.030
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1591.991
_exptl_absorpt_coefficient_mu    4.036

# Sheldrick geometric approximatio 0.67 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      100
_diffrn_reflns_number            61092
_reflns_number_total             7152
_diffrn_reflns_av_R_equivalents  0.063
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7152 
# Theoretical number of reflections is about 14325 


_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         26.388
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.388
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              -17
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              33


_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.48
_refine_diff_density_max         0.69


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_number_parameters     370
_refine_ls_wR_factor_ref         0.0236
_refine_ls_goodness_of_fit_ref   1.0969
_refine_ls_shift/su_max          0.0024274
_refine_ls_shift/su_mean         0.0000986


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0325
_refine_ls_wR_factor_all         0.0309

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6137
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_gt          0.0244

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    noref #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.203 0.522E-01 0.937E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ir1 Ir 0.100103(8) 0.311765(11) 0.355016(4) 0.0110 1.0000 Uani . . . . . .
Cl1 Cl 0.17709(5) 0.45476(8) 0.29594(3) 0.0192 1.0000 Uani . . . . . .
P1 P 0.24408(5) 0.30148(8) 0.41482(3) 0.0123 1.0000 Uani . . . . . .
C4 C 0.2472(2) 0.2229(3) 0.47690(11) 0.0147 1.0000 Uani . . . . . .
C5 C 0.2004(2) 0.0917(3) 0.47915(11) 0.0159 1.0000 Uani . . . . . .
C6 C 0.1365(2) 0.0231(3) 0.43254(12) 0.0158 1.0000 Uani . . . . . .
Si1 Si 0.03322(6) 0.15354(8) 0.40306(3) 0.0145 1.0000 Uani . . . . . .
C8 C -0.0716(2) 0.0476(4) 0.36280(13) 0.0224 1.0000 Uani . . . . . .
H81 H -0.0895 -0.0280 0.3833 0.0500 1.0000 Uiso . . . . . .
H82 H -0.0515 0.0064 0.3339 0.0500 1.0000 Uiso . . . . . .
H83 H -0.1285 0.1096 0.3501 0.0500 1.0000 Uiso . . . . . .
C9 C -0.0108(2) 0.2112(3) 0.46028(13) 0.0209 1.0000 Uani . . . . . .
H92 H -0.0773 0.2489 0.4488 0.0500 1.0000 Uiso . . . . . .
H91 H 0.0336 0.2833 0.4790 0.0500 1.0000 Uiso . . . . . .
H93 H -0.0107 0.1290 0.4824 0.0500 1.0000 Uiso . . . . . .
H61 H 0.1086 -0.0660 0.4417 0.0500 1.0000 Uiso . . . . . .
H62 H 0.1758 0.0014 0.4079 0.0500 1.0000 Uiso . . . . . .
C10 C 0.2086(2) 0.0325(3) 0.52736(12) 0.0169 1.0000 Uani . . . . . .
C11 C 0.2600(2) 0.0996(4) 0.57175(12) 0.0206 1.0000 Uani . . . . . .
C12 C 0.3046(2) 0.2269(3) 0.56914(12) 0.0190 1.0000 Uani . . . . . .
C13 C 0.2984(2) 0.2880(3) 0.52168(12) 0.0180 1.0000 Uani . . . . . .
H131 H 0.3300 0.3758 0.5202 0.0500 1.0000 Uiso . . . . . .
H121 H 0.3393 0.2732 0.5993 0.0500 1.0000 Uiso . . . . . .
H111 H 0.2638 0.0566 0.6037 0.0500 1.0000 Uiso . . . . . .
H101 H 0.1781 -0.0558 0.5295 0.0500 1.0000 Uiso . . . . . .
C14 C 0.2997(2) 0.4753(3) 0.43261(11) 0.0154 1.0000 Uani . . . . . .
C15 C 0.2471(2) 0.5790(3) 0.45192(11) 0.0174 1.0000 Uani . . . . . .
C16 C 0.1446(2) 0.5529(3) 0.45756(11) 0.0179 1.0000 Uani . . . . . .
Si2 Si 0.05652(6) 0.51599(9) 0.39296(3) 0.0153 1.0000 Uani . . . . . .
C18 C 0.0631(3) 0.6793(4) 0.35437(12) 0.0233 1.0000 Uani . . . . . .
H181 H 0.1307 0.6933 0.3522 0.0500 1.0000 Uiso . . . . . .
H182 H 0.0413 0.7609 0.3707 0.0500 1.0000 Uiso . . . . . .
H183 H 0.0198 0.6671 0.3200 0.0500 1.0000 Uiso . . . . . .
C19 C -0.0723(2) 0.5241(4) 0.40221(13) 0.0251 1.0000 Uani . . . . . .
H191 H -0.0734 0.4763 0.4340 0.0500 1.0000 Uiso . . . . . .
H193 H -0.1178 0.4774 0.3736 0.0500 1.0000 Uiso . . . . . .
H192 H -0.0915 0.6231 0.4039 0.0500 1.0000 Uiso . . . . . .
H162 H 0.1222 0.6368 0.4730 0.0500 1.0000 Uiso . . . . . .
H161 H 0.1457 0.4714 0.4804 0.0500 1.0000 Uiso . . . . . .
C20 C 0.2909(3) 0.7108(3) 0.46379(12) 0.0234 1.0000 Uani . . . . . .
C21 C 0.3834(3) 0.7402(3) 0.45749(13) 0.0241 1.0000 Uani . . . . . .
C22 C 0.4349(2) 0.6382(4) 0.43892(13) 0.0245 1.0000 Uani . . . . . .
C23 C 0.3930(2) 0.5056(3) 0.42656(12) 0.0187 1.0000 Uani . . . . . .
H231 H 0.4284 0.4352 0.4139 0.0500 1.0000 Uiso . . . . . .
H221 H 0.4984 0.6579 0.4348 0.0500 1.0000 Uiso . . . . . .
H211 H 0.4111 0.8311 0.4658 0.0500 1.0000 Uiso . . . . . .
H201 H 0.2564 0.7819 0.4766 0.0500 1.0000 Uiso . . . . . .
C24 C 0.3421(2) 0.2001(3) 0.39726(11) 0.0151 1.0000 Uani . . . . . .
C25 C 0.3435(2) 0.1856(3) 0.34632(11) 0.0172 1.0000 Uani . . . . . .
C26 C 0.4191(2) 0.1123(3) 0.33327(12) 0.0196 1.0000 Uani . . . . . .
C27 C 0.4951(2) 0.0538(3) 0.37078(12) 0.0198 1.0000 Uani . . . . . .
C28 C 0.4948(2) 0.0685(4) 0.42173(12) 0.0210 1.0000 Uani . . . . . .
C29 C 0.4193(2) 0.1407(3) 0.43474(12) 0.0191 1.0000 Uani . . . . . .
H291 H 0.4195 0.1496 0.4695 0.0500 1.0000 Uiso . . . . . .
H281 H 0.5467 0.0293 0.4474 0.0500 1.0000 Uiso . . . . . .
H271 H 0.5466 0.0042 0.3618 0.0500 1.0000 Uiso . . . . . .
H261 H 0.4187 0.1015 0.2987 0.0500 1.0000 Uiso . . . . . .
H251 H 0.2925 0.2265 0.3205 0.0500 1.0000 Uiso . . . . . .
N2 N 0.11982(19) 0.1221(3) 0.31089(10) 0.0181 1.0000 Uani . . . . . .
C31 C 0.1131(2) 0.0255(3) 0.28542(12) 0.0180 1.0000 Uani . . . . . .
C32 C 0.1032(3) -0.0966(3) 0.25205(13) 0.0239 1.0000 Uani . . . . . .
H321 H 0.0350 -0.1044 0.2318 0.0500 1.0000 Uiso . . . . . .
H322 H 0.1216 -0.1822 0.2726 0.0500 1.0000 Uiso . . . . . .
H323 H 0.1467 -0.0853 0.2292 0.0500 1.0000 Uiso . . . . . .
N1 N -0.03131(19) 0.3343(3) 0.30022(10) 0.0182 1.0000 Uani . . . . . .
C34 C -0.1007(2) 0.3469(4) 0.26835(12) 0.0231 1.0000 Uani . . . . . .
C35 C -0.1892(3) 0.3636(5) 0.22722(14) 0.0368 1.0000 Uani . . . . . .
H352 H -0.1858 0.3016 0.1989 0.0500 1.0000 Uiso . . . . . .
H353 H -0.1952 0.4618 0.2159 0.0500 1.0000 Uiso . . . . . .
H351 H -0.2468 0.3378 0.2397 0.0500 1.0000 Uiso . . . . . .
N3 N 0.6796(3) 0.2380(5) 0.31512(18) 0.0565 1.0000 Uani . . . . . .
C37 C 0.6700(3) 0.2974(5) 0.34994(17) 0.0386 1.0000 Uani . . . . . .
C38 C 0.6577(3) 0.3731(5) 0.39402(18) 0.0413 1.0000 Uani . . . . . .
H381 H 0.6138 0.4541 0.3829 0.0500 1.0000 Uiso . . . . . .
H383 H 0.7220 0.4076 0.4139 0.0500 1.0000 Uiso . . . . . .
H382 H 0.6295 0.3105 0.4151 0.0500 1.0000 Uiso . . . . . .
N4 N -0.0243(3) 0.1643(4) 0.17699(13) 0.0423 1.0000 Uani . . . . . .
C40 C 0.0531(3) 0.2038(4) 0.17923(13) 0.0314 1.0000 Uani . . . . . .
C41 C 0.1532(3) 0.2516(4) 0.18296(14) 0.0323 1.0000 Uani . . . . . .
H412 H 0.1541 0.3085 0.1530 0.0500 1.0000 Uiso . . . . . .
H411 H 0.1965 0.1697 0.1847 0.0500 1.0000 Uiso . . . . . .
H413 H 0.1758 0.3088 0.2138 0.0500 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 . Cl1 . 2.5430(7) yes
Ir1 . P1 . 2.2512(7) yes
Ir1 . Si1 . 2.3362(8) yes
Ir1 . Si2 . 2.3449(8) yes
Ir1 . N2 . 2.215(3) yes
Ir1 . N1 . 2.067(3) yes
P1 . C4 . 1.833(3) yes
P1 . C14 . 1.833(3) yes
P1 . C24 . 1.840(3) yes
C4 . C5 . 1.414(4) yes
C4 . C13 . 1.390(4) yes
C5 . C6 . 1.501(4) yes
C5 . C10 . 1.402(4) yes
C6 . Si1 . 1.919(3) yes
C6 . H61 . 0.988 no
C6 . H62 . 0.992 no
Si1 . C8 . 1.884(3) yes
Si1 . C9 . 1.894(3) yes
C8 . H81 . 0.979 no
C8 . H82 . 0.980 no
C8 . H83 . 0.981 no
C9 . H92 . 0.975 no
C9 . H91 . 0.976 no
C9 . H93 . 0.982 no
C10 . C11 . 1.391(4) yes
C10 . H101 . 0.948 no
C11 . C12 . 1.369(5) yes
C11 . H111 . 0.949 no
C12 . C13 . 1.395(4) yes
C12 . H121 . 0.947 no
C13 . H131 . 0.948 no
C14 . C15 . 1.409(4) yes
C14 . C23 . 1.393(4) yes
C15 . C16 . 1.508(4) yes
C15 . C20 . 1.392(4) yes
C16 . Si2 . 1.904(3) yes
C16 . H162 . 0.987 no
C16 . H161 . 0.988 no
Si2 . C18 . 1.884(3) yes
Si2 . C19 . 1.893(3) yes
C18 . H181 . 0.975 no
C18 . H182 . 0.978 no
C18 . H183 . 0.983 no
C19 . H191 . 0.979 no
C19 . H193 . 0.977 no
C19 . H192 . 0.980 no
C20 . C21 . 1.382(5) yes
C20 . H201 . 0.947 no
C21 . C22 . 1.378(5) yes
C21 . H211 . 0.948 no
C22 . C23 . 1.390(5) yes
C22 . H221 . 0.947 no
C23 . H231 . 0.948 no
C24 . C25 . 1.396(4) yes
C24 . C29 . 1.403(4) yes
C25 . C26 . 1.389(4) yes
C25 . H251 . 0.947 no
C26 . C27 . 1.390(5) yes
C26 . H261 . 0.945 no
C27 . C28 . 1.392(5) yes
C27 . H271 . 0.946 no
C28 . C29 . 1.382(4) yes
C28 . H281 . 0.947 no
C29 . H291 . 0.949 no
N2 . C31 . 1.136(4) yes
C31 . C32 . 1.454(4) yes
C32 . H321 . 0.978 no
C32 . H322 . 0.980 no
C32 . H323 . 0.982 no
N1 . C34 . 1.133(4) yes
C34 . C35 . 1.454(5) yes
C35 . H352 . 0.978 no
C35 . H353 . 0.976 no
C35 . H351 . 0.984 no
N3 . C37 . 1.137(6) yes
C37 . C38 . 1.443(6) yes
C38 . H381 . 0.982 no
C38 . H383 . 0.983 no
C38 . H382 . 0.976 no
N4 . C40 . 1.138(5) yes
C40 . C41 . 1.457(6) yes
C41 . H412 . 0.978 no
C41 . H411 . 0.979 no
C41 . H413 . 0.981 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ir1 . P1 . 91.68(3) yes
Cl1 . Ir1 . Si1 . 172.20(3) yes
P1 . Ir1 . Si1 . 89.15(3) yes
Cl1 . Ir1 . Si2 . 92.27(3) yes
P1 . Ir1 . Si2 . 90.36(3) yes
Si1 . Ir1 . Si2 . 95.48(3) yes
Cl1 . Ir1 . N2 . 87.58(7) yes
P1 . Ir1 . N2 . 98.15(7) yes
Si1 . Ir1 . N2 . 84.63(7) yes
Si2 . Ir1 . N2 . 171.49(7) yes
Cl1 . Ir1 . N1 . 86.38(7) yes
P1 . Ir1 . N1 . 176.55(8) yes
Si1 . Ir1 . N1 . 93.16(7) yes
Si2 . Ir1 . N1 . 86.88(7) yes
N2 . Ir1 . N1 . 84.62(10) yes
Ir1 . P1 . C4 . 119.17(10) yes
Ir1 . P1 . C14 . 113.34(10) yes
C4 . P1 . C14 . 102.33(13) yes
Ir1 . P1 . C24 . 115.51(10) yes
C4 . P1 . C24 . 100.55(13) yes
C14 . P1 . C24 . 103.81(14) yes
P1 . C4 . C5 . 119.6(2) yes
P1 . C4 . C13 . 120.7(2) yes
C5 . C4 . C13 . 119.7(3) yes
C4 . C5 . C6 . 121.9(3) yes
C4 . C5 . C10 . 117.6(3) yes
C6 . C5 . C10 . 120.3(3) yes
C5 . C6 . Si1 . 107.5(2) yes
C5 . C6 . H61 . 110.3 no
Si1 . C6 . H61 . 110.4 no
C5 . C6 . H62 . 110.0 no
Si1 . C6 . H62 . 110.1 no
H61 . C6 . H62 . 108.5 no
C6 . Si1 . Ir1 . 106.04(9) yes
C6 . Si1 . C8 . 107.22(14) yes
Ir1 . Si1 . C8 . 112.57(11) yes
C6 . Si1 . C9 . 102.36(14) yes
Ir1 . Si1 . C9 . 122.42(10) yes
C8 . Si1 . C9 . 104.98(14) yes
Si1 . C8 . H81 . 109.6 no
Si1 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.5 no
Si1 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.4 no
Si1 . C9 . H92 . 109.2 no
Si1 . C9 . H91 . 109.2 no
H92 . C9 . H91 . 110.2 no
Si1 . C9 . H93 . 108.9 no
H92 . C9 . H93 . 109.7 no
H91 . C9 . H93 . 109.6 no
C5 . C10 . C11 . 121.9(3) yes
C5 . C10 . H101 . 118.6 no
C11 . C10 . H101 . 119.5 no
C10 . C11 . C12 . 120.1(3) yes
C10 . C11 . H111 . 119.6 no
C12 . C11 . H111 . 120.4 no
C11 . C12 . C13 . 119.4(3) yes
C11 . C12 . H121 . 120.3 no
C13 . C12 . H121 . 120.2 no
C12 . C13 . C4 . 121.4(3) yes
C12 . C13 . H131 . 118.8 no
C4 . C13 . H131 . 119.8 no
P1 . C14 . C15 . 119.6(2) yes
P1 . C14 . C23 . 120.4(2) yes
C15 . C14 . C23 . 120.0(3) yes
C14 . C15 . C16 . 122.0(3) yes
C14 . C15 . C20 . 117.9(3) yes
C16 . C15 . C20 . 120.0(3) yes
C15 . C16 . Si2 . 110.5(2) yes
C15 . C16 . H162 . 109.2 no
Si2 . C16 . H162 . 109.7 no
C15 . C16 . H161 . 109.2 no
Si2 . C16 . H161 . 109.7 no
H162 . C16 . H161 . 108.5 no
C16 . Si2 . Ir1 . 112.03(10) yes
C16 . Si2 . C18 . 104.42(14) yes
Ir1 . Si2 . C18 . 112.13(11) yes
C16 . Si2 . C19 . 106.83(15) yes
Ir1 . Si2 . C19 . 117.26(11) yes
C18 . Si2 . C19 . 103.04(16) yes
Si2 . C18 . H181 . 109.4 no
Si2 . C18 . H182 . 109.3 no
H181 . C18 . H182 . 110.1 no
Si2 . C18 . H183 . 109.0 no
H181 . C18 . H183 . 109.6 no
H182 . C18 . H183 . 109.4 no
Si2 . C19 . H191 . 109.2 no
Si2 . C19 . H193 . 109.3 no
H191 . C19 . H193 . 109.8 no
Si2 . C19 . H192 . 109.1 no
H191 . C19 . H192 . 109.6 no
H193 . C19 . H192 . 109.7 no
C15 . C20 . C21 . 121.8(3) yes
C15 . C20 . H201 . 119.0 no
C21 . C20 . H201 . 119.2 no
C20 . C21 . C22 . 120.2(3) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 120.1 no
C21 . C22 . C23 . 119.4(3) yes
C21 . C22 . H221 . 120.3 no
C23 . C22 . H221 . 120.3 no
C14 . C23 . C22 . 120.7(3) yes
C14 . C23 . H231 . 119.7 no
C22 . C23 . H231 . 119.5 no
P1 . C24 . C25 . 120.6(2) yes
P1 . C24 . C29 . 120.9(2) yes
C25 . C24 . C29 . 118.4(3) yes
C24 . C25 . C26 . 120.5(3) yes
C24 . C25 . H251 . 119.6 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 120.5(3) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 119.6 no
C26 . C27 . C28 . 119.5(3) yes
C26 . C27 . H271 . 120.3 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 120.1(3) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 120.1 no
C24 . C29 . C28 . 121.0(3) yes
C24 . C29 . H291 . 119.5 no
C28 . C29 . H291 . 119.5 no
Ir1 . N2 . C31 . 168.4(3) yes
N2 . C31 . C32 . 178.9(3) yes
C31 . C32 . H321 . 109.5 no
C31 . C32 . H322 . 109.5 no
H321 . C32 . H322 . 109.6 no
C31 . C32 . H323 . 109.3 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.4 no
Ir1 . N1 . C34 . 176.5(3) yes
N1 . C34 . C35 . 179.5(4) yes
C34 . C35 . H352 . 109.5 no
C34 . C35 . H353 . 109.6 no
H352 . C35 . H353 . 109.9 no
C34 . C35 . H351 . 109.1 no
H352 . C35 . H351 . 109.3 no
H353 . C35 . H351 . 109.4 no
N3 . C37 . C38 . 179.8(5) yes
C37 . C38 . H381 . 109.4 no
C37 . C38 . H383 . 109.4 no
H381 . C38 . H383 . 109.1 no
C37 . C38 . H382 . 109.7 no
H381 . C38 . H382 . 109.6 no
H383 . C38 . H382 . 109.6 no
N4 . C40 . C41 . 178.6(4) yes
C40 . C41 . H412 . 109.3 no
C40 . C41 . H411 . 109.6 no
H412 . C41 . H411 . 109.7 no
C40 . C41 . H413 . 109.2 no
H412 . C41 . H413 . 109.6 no
H411 . C41 . H413 . 109.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C12 . H121 . N4 4_555 160 0.95 2.53 3.440(5) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
