# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_VPX152D
_database_code_depnum_ccdc_archive 'CCDC 2282655'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2 (C48 H51 Ir N2 P2 Si), 3 (C H2 Cl2)'
_chemical_formula_sum            'C99 H108 Cl6 Ir2 N4 P4 Si2'
_chemical_formula_weight         2131.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1665(17)
_cell_length_b                   13.8662(18)
_cell_length_c                   15.261(3)
_cell_angle_alpha                108.940(2)
_cell_angle_beta                 90.289(2)
_cell_angle_gamma                118.034(2)
_cell_volume                     2284.3(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.492
_cell_measurement_theta_max      26.298

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1074
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4262
_exptl_absorpt_correction_T_max  0.5490
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            20795
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9338
_reflns_number_gt                8548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+4.6614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9338
_refine_ls_number_parameters     529
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0847
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6197(3) 0.8472(4) 0.8859(3) 0.0183(8) Uani 1 1 d . . . . .
H1A H 0.5530 0.8522 0.9123 0.022 Uiso 1 1 calc R U . . .
H1B H 0.6590 0.8275 0.9270 0.022 Uiso 1 1 calc R U . . .
C2 C 0.8066(4) 1.1267(4) 0.9675(3) 0.0256(9) Uani 1 1 d . . . . .
H2A H 0.8623 1.1239 1.0079 0.038 Uiso 1 1 calc R U . . .
H2B H 0.7529 1.1446 1.0046 0.038 Uiso 1 1 calc R U . . .
H2C H 0.8494 1.1880 0.9418 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8277(3) 0.7346(4) 0.7687(3) 0.0197(8) Uani 1 1 d . . . . .
C4 C 0.8494(4) 0.7521(4) 0.8644(3) 0.0242(9) Uani 1 1 d . . . . .
H4 H 0.8389 0.8101 0.9108 0.029 Uiso 1 1 calc R U . . .
C5 C 0.8859(4) 0.6855(4) 0.8917(4) 0.0330(11) Uani 1 1 d . . . . .
H5 H 0.9017 0.6988 0.9567 0.040 Uiso 1 1 calc R U . . .
C6 C 0.8994(4) 0.5990(5) 0.8238(4) 0.0358(12) Uani 1 1 d . . . . .
H6 H 0.9250 0.5536 0.8422 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8754(4) 0.5796(4) 0.7294(4) 0.0326(11) Uani 1 1 d . . . . .
H7 H 0.8828 0.5193 0.6831 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8406(4) 0.6468(4) 0.7016(3) 0.0257(9) Uani 1 1 d . . . . .
H8 H 0.8255 0.6331 0.6365 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8204(3) 0.8230(4) 0.6272(3) 0.0179(8) Uani 1 1 d . . . . .
C10 C 0.9388(4) 0.8582(4) 0.6245(3) 0.0229(9) Uani 1 1 d . . . . .
H10 H 0.9888 0.8721 0.6777 0.027 Uiso 1 1 calc R U . . .
C11 C 0.9832(4) 0.8729(4) 0.5454(3) 0.0265(10) Uani 1 1 d . . . . .
H11 H 1.0638 0.8983 0.5447 0.032 Uiso 1 1 calc R U . . .
C12 C 0.9105(4) 0.8507(4) 0.4662(3) 0.0265(10) Uani 1 1 d . . . . .
H12 H 0.9413 0.8603 0.4116 0.032 Uiso 1 1 calc R U . . .
C13 C 0.7937(4) 0.8148(4) 0.4673(3) 0.0237(9) Uani 1 1 d . . . . .
H13 H 0.7438 0.7992 0.4132 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7487(4) 0.8013(3) 0.5478(3) 0.0196(8) Uani 1 1 d . . . . .
H14 H 0.6682 0.7771 0.5484 0.024 Uiso 1 1 calc R U . . .
C15 C 0.9456(3) 1.0351(4) 0.8253(3) 0.0172(8) Uani 1 1 d . . . . .
C16 C 0.9769(4) 1.1224(4) 0.7886(3) 0.0256(9) Uani 1 1 d . . . . .
H16 H 0.9178 1.1259 0.7561 0.031 Uiso 1 1 calc R U . . .
C17 C 1.0944(4) 1.2051(4) 0.7988(3) 0.0273(10) Uani 1 1 d . . . . .
H17 H 1.1141 1.2651 0.7742 0.033 Uiso 1 1 calc R U . . .
C18 C 1.1830(4) 1.2010(4) 0.8446(3) 0.0256(9) Uani 1 1 d . . . . .
C19 C 1.1515(4) 1.1148(4) 0.8816(3) 0.0239(9) Uani 1 1 d . . . . .
H19 H 1.2109 1.1110 0.9134 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0346(4) 1.0330(4) 0.8734(3) 0.0213(9) Uani 1 1 d . . . . .
H20 H 1.0152 0.9754 0.9007 0.026 Uiso 1 1 calc R U . . .
C21 C 1.3105(4) 1.2891(5) 0.8545(4) 0.0387(12) Uani 1 1 d . . . . .
H21A H 1.3486 1.3263 0.9210 0.058 Uiso 1 1 calc R U . . .
H21B H 1.3162 1.3494 0.8315 0.058 Uiso 1 1 calc R U . . .
H21C H 1.3493 1.2488 0.8174 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3829(3) 0.8509(4) 0.7384(3) 0.0181(8) Uani 1 1 d . . . . .
C23 C 0.3102(4) 0.7713(4) 0.7779(3) 0.0203(8) Uani 1 1 d . . . . .
H23 H 0.3347 0.7240 0.7944 0.024 Uiso 1 1 calc R U . . .
C24 C 0.2018(4) 0.7606(4) 0.7933(3) 0.0245(9) Uani 1 1 d . . . . .
H24 H 0.1515 0.7043 0.8183 0.029 Uiso 1 1 calc R U . . .
C25 C 0.1674(4) 0.8318(4) 0.7722(3) 0.0270(10) Uani 1 1 d . . . . .
H25 H 0.0940 0.8252 0.7837 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2398(4) 0.9129(4) 0.7344(3) 0.0269(10) Uani 1 1 d . . . . .
H26 H 0.2166 0.9626 0.7207 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3468(4) 0.9210(4) 0.7166(3) 0.0236(9) Uani 1 1 d . . . . .
H27 H 0.3954 0.9750 0.6891 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5223(3) 0.8729(3) 0.6007(3) 0.0171(8) Uani 1 1 d . . . . .
C29 C 0.4209(4) 0.7929(4) 0.5308(3) 0.0226(9) Uani 1 1 d . . . . .
H29 H 0.3523 0.7403 0.5465 0.027 Uiso 1 1 calc R U . . .
C30 C 0.4202(4) 0.7900(4) 0.4391(3) 0.0270(10) Uani 1 1 d . . . . .
H30 H 0.3517 0.7345 0.3921 0.032 Uiso 1 1 calc R U . . .
C31 C 0.5193(4) 0.8681(4) 0.4160(3) 0.0281(10) Uani 1 1 d . . . . .
H31 H 0.5193 0.8654 0.3531 0.034 Uiso 1 1 calc R U . . .
C32 C 0.6181(4) 0.9500(4) 0.4853(3) 0.0263(10) Uani 1 1 d . . . . .
H32 H 0.6848 1.0058 0.4701 0.032 Uiso 1 1 calc R U . . .
C33 C 0.6208(4) 0.9515(4) 0.5772(3) 0.0207(8) Uani 1 1 d . . . . .
H33 H 0.6900 1.0062 0.6237 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6211(3) 1.1000(3) 0.8231(3) 0.0170(8) Uani 1 1 d . . . . .
C35 C 0.5560(4) 1.1189(4) 0.8916(3) 0.0231(9) Uani 1 1 d . . . . .
H35 H 0.5098 1.0579 0.9136 0.028 Uiso 1 1 calc R U . . .
C36 C 0.5573(4) 1.2242(4) 0.9280(3) 0.0241(9) Uani 1 1 d . . . . .
H36 H 0.5123 1.2347 0.9750 0.029 Uiso 1 1 calc R U . . .
C37 C 0.6232(4) 1.3158(4) 0.8974(3) 0.0214(9) Uani 1 1 d . . . . .
C38 C 0.6858(4) 1.2966(4) 0.8270(3) 0.0243(9) Uani 1 1 d . . . . .
H38 H 0.7301 1.3571 0.8039 0.029 Uiso 1 1 calc R U . . .
C39 C 0.6847(4) 1.1902(4) 0.7897(3) 0.0204(8) Uani 1 1 d . . . . .
H39 H 0.7274 1.1787 0.7411 0.024 Uiso 1 1 calc R U . . .
C40 C 0.6301(4) 1.4336(4) 0.9435(3) 0.0268(10) Uani 1 1 d . . . . .
H40A H 0.7120 1.4965 0.9582 0.040 Uiso 1 1 calc R U . . .
H40B H 0.5988 1.4368 1.0018 0.040 Uiso 1 1 calc R U . . .
H40C H 0.5841 1.4440 0.9004 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4275(3) 0.5982(4) 0.7868(3) 0.0184(8) Uani 1 1 d . . . . .
H41 H 0.4059 0.6343 0.8465 0.022 Uiso 1 1 calc R U . . .
C42 C 0.5338(3) 0.5938(4) 0.8009(3) 0.0186(8) Uani 1 1 d . . . . .
H42 H 0.5720 0.6284 0.8687 0.022 Uiso 1 1 calc R U . . .
C43 C 0.5505(4) 0.4930(4) 0.7417(3) 0.0204(8) Uani 1 1 d . . . . .
H43A H 0.4977 0.4218 0.7546 0.024 Uiso 1 1 calc R U . . .
H43B H 0.6321 0.5126 0.7601 0.024 Uiso 1 1 calc R U . . .
C44 C 0.5251(4) 0.4664(4) 0.6355(3) 0.0204(8) Uani 1 1 d . . . . .
H44A H 0.5778 0.4395 0.6041 0.025 Uiso 1 1 calc R U . . .
H44B H 0.4435 0.4015 0.6086 0.025 Uiso 1 1 calc R U . . .
C45 C 0.5418(3) 0.5722(3) 0.6147(3) 0.0173(8) Uani 1 1 d . . . . .
H45 H 0.6000 0.5952 0.5730 0.021 Uiso 1 1 calc R U . . .
C46 C 0.4506(3) 0.5960(3) 0.6042(3) 0.0180(8) Uani 1 1 d . . . . .
H46 H 0.4552 0.6313 0.5557 0.022 Uiso 1 1 calc R U . . .
C47 C 0.3270(4) 0.5219(4) 0.6163(3) 0.0213(9) Uani 1 1 d . . . . .
H47A H 0.2886 0.4456 0.5624 0.026 Uiso 1 1 calc R U . . .
H47B H 0.2821 0.5622 0.6151 0.026 Uiso 1 1 calc R U . . .
C48 C 0.3222(4) 0.4987(4) 0.7091(3) 0.0237(9) Uani 1 1 d . . . . .
H48A H 0.2490 0.4909 0.7308 0.028 Uiso 1 1 calc R U . . .
H48B H 0.3211 0.4236 0.6972 0.028 Uiso 1 1 calc R U . . .
C49 C -0.0095(5) 0.6080(6) 0.4151(5) 0.0509(15) Uani 1 1 d . . . . .
H49A H -0.0733 0.6253 0.4322 0.061 Uiso 1 1 calc R U . . .
H49B H -0.0447 0.5215 0.3861 0.061 Uiso 1 1 calc R U . . .
C51 C 0.9709(7) 0.5151(8) 0.0248(6) 0.0216(18) Uiso 0.5 1 d D . P . .
H51A H 1.0404 0.5875 0.0680 0.026 Uiso 0.5 1 calc R U P . .
H51B H 0.9357 0.5421 -0.0126 0.026 Uiso 0.5 1 calc R U P . .
N1 N 0.8253(3) 0.9498(3) 0.8144(2) 0.0171(7) Uani 1 1 d . . . . .
N2 N 0.6306(3) 0.9951(3) 0.7930(2) 0.0181(7) Uani 1 1 d . . . . .
Si Si 0.72144(9) 0.98173(10) 0.86877(8) 0.0165(2) Uani 1 1 d . . . . .
P1 P 0.76067(8) 0.80977(9) 0.73395(7) 0.0149(2) Uani 1 1 d . . . . .
P2 P 0.52439(8) 0.86082(9) 0.71679(7) 0.0151(2) Uani 1 1 d . . . . .
Cl1 Cl 0.08969(19) 0.6608(2) 0.51550(16) 0.0826(6) Uani 1 1 d . . . . .
Cl2 Cl 0.0552(2) 0.6706(2) 0.33113(19) 0.0925(8) Uani 1 1 d . . . . .
Cl3 Cl 0.8763(7) 0.4755(7) 0.0964(6) 0.147(3) Uiso 0.5 1 d D . P . .
Cl4 Cl 1.0314(5) 0.4458(5) -0.0562(4) 0.0952(15) Uiso 0.5 1 d D . P . .
Ir Ir 0.56496(2) 0.72308(2) 0.74147(2) 0.01363(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si 1.820(4) . ?
C1 Ir 2.167(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si 1.862(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.396(6) . ?
C3 C4 1.405(6) . ?
C3 P1 1.834(4) . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.392(6) . ?
C9 C10 1.403(6) . ?
C9 P1 1.838(4) . ?
C10 C11 1.376(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 C20 1.397(6) . ?
C15 N1 1.430(5) . ?
C16 C17 1.395(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(7) . ?
C18 C21 1.511(6) . ?
C19 C20 1.392(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.388(6) . ?
C22 C23 1.393(6) . ?
C22 P2 1.841(4) . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.396(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.388(6) . ?
C28 C29 1.406(6) . ?
C28 P2 1.835(4) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(6) . ?
C34 C39 1.401(6) . ?
C34 N2 1.443(5) . ?
C35 C36 1.375(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(6) . ?
C37 C40 1.512(6) . ?
C38 C39 1.390(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.447(6) . ?
C41 C48 1.534(6) . ?
C41 Ir 2.145(4) . ?
C41 H41 1.0000 . ?
C42 C43 1.514(6) . ?
C42 Ir 2.137(4) . ?
C42 H42 1.0000 . ?
C43 C44 1.538(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.517(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.409(6) . ?
C45 Ir 2.231(4) . ?
C45 H45 1.0000 . ?
C46 C47 1.514(6) . ?
C46 Ir 2.200(4) . ?
C46 H46 1.0000 . ?
C47 C48 1.546(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 Cl1 1.716(7) . ?
C49 Cl2 1.778(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C51 Cl3 1.675(10) . ?
C51 Cl4 1.745(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
N1 P1 1.701(3) . ?
N1 Si 1.759(3) . ?
N2 P2 1.704(3) . ?
N2 Si 1.770(4) . ?
P1 Ir 2.2976(10) . ?
P2 Ir 2.3451(10) . ?
Cl4 C51 0.609(9) 2_765 ?
Cl4 Cl3 1.497(9) 2_765 ?
Cl4 Cl4 2.322(11) 2_765 ?

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
Si C1 Ir 99.98(18) . . ?
Si C1 H1A 111.8 . . ?
Ir C1 H1A 111.8 . . ?
Si C1 H1B 111.8 . . ?
Ir C1 H1B 111.8 . . ?
H1A C1 H1B 109.5 . . ?
Si C2 H2A 109.5 . . ?
Si C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.7(4) . . ?
C8 C3 P1 121.4(3) . . ?
C4 C3 P1 119.2(3) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.9(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.3(5) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 118.6(4) . . ?
C14 C9 P1 120.0(3) . . ?
C10 C9 P1 121.4(3) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.7(4) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C20 118.2(4) . . ?
C16 C15 N1 120.9(4) . . ?
C20 C15 N1 120.9(4) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C21 120.6(4) . . ?
C17 C18 C21 121.2(4) . . ?
C18 C19 C20 121.5(4) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.0(4) . . ?
C27 C22 P2 121.6(3) . . ?
C23 C22 P2 119.4(3) . . ?
C22 C23 C24 120.4(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.7(4) . . ?
C22 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C33 C28 C29 119.0(4) . . ?
C33 C28 P2 122.0(3) . . ?
C29 C28 P2 118.7(3) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 119.9(4) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C39 117.8(4) . . ?
C35 C34 N2 121.3(4) . . ?
C39 C34 N2 120.8(4) . . ?
C36 C35 C34 121.4(4) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.2(4) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 117.9(4) . . ?
C36 C37 C40 120.3(4) . . ?
C38 C37 C40 121.8(4) . . ?
C39 C38 C37 121.1(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 120.5(4) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C48 121.5(4) . . ?
C42 C41 Ir 70.0(2) . . ?
C48 C41 Ir 115.4(3) . . ?
C42 C41 H41 114.2 . . ?
C48 C41 H41 114.2 . . ?
Ir C41 H41 114.2 . . ?
C41 C42 C43 123.6(4) . . ?
C41 C42 Ir 70.5(2) . . ?
C43 C42 Ir 115.6(3) . . ?
C41 C42 H42 113.4 . . ?
C43 C42 H42 113.4 . . ?
Ir C42 H42 113.4 . . ?
C42 C43 C44 112.2(3) . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
C44 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 112.8(3) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 123.3(4) . . ?
C46 C45 Ir 70.2(2) . . ?
C44 C45 Ir 114.2(3) . . ?
C46 C45 H45 113.9 . . ?
C44 C45 H45 113.9 . . ?
Ir C45 H45 113.9 . . ?
C45 C46 C47 123.8(4) . . ?
C45 C46 Ir 72.7(2) . . ?
C47 C46 Ir 111.0(3) . . ?
C45 C46 H46 114.1 . . ?
C47 C46 H46 114.1 . . ?
Ir C46 H46 114.1 . . ?
C46 C47 C48 113.2(3) . . ?
C46 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.8 . . ?
C41 C48 C47 111.8(3) . . ?
C41 C48 H48A 109.3 . . ?
C47 C48 H48A 109.3 . . ?
C41 C48 H48B 109.3 . . ?
C47 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
Cl1 C49 Cl2 112.5(4) . . ?
Cl1 C49 H49A 109.1 . . ?
Cl2 C49 H49A 109.1 . . ?
Cl1 C49 H49B 109.1 . . ?
Cl2 C49 H49B 109.1 . . ?
H49A C49 H49B 107.8 . . ?
Cl3 C51 Cl4 134.9(6) . . ?
Cl3 C51 H51A 103.5 . . ?
Cl4 C51 H51A 103.5 . . ?
Cl3 C51 H51B 103.5 . . ?
Cl4 C51 H51B 103.5 . . ?
H51A C51 H51B 105.3 . . ?
C15 N1 P1 123.5(3) . . ?
C15 N1 Si 124.4(3) . . ?
P1 N1 Si 111.41(18) . . ?
C34 N2 P2 124.5(3) . . ?
C34 N2 Si 119.0(3) . . ?
P2 N2 Si 111.47(19) . . ?
N1 Si N2 113.45(16) . . ?
N1 Si C1 104.01(18) . . ?
N2 Si C1 102.50(18) . . ?
N1 Si C2 106.18(19) . . ?
N2 Si C2 107.63(19) . . ?
C1 Si C2 123.3(2) . . ?
N1 P1 C3 107.49(18) . . ?
N1 P1 C9 105.06(18) . . ?
C3 P1 C9 100.74(19) . . ?
N1 P1 Ir 106.81(12) . . ?
C3 P1 Ir 110.45(13) . . ?
C9 P1 Ir 125.16(14) . . ?
N2 P2 C28 105.85(18) . . ?
N2 P2 C22 106.59(18) . . ?
C28 P2 C22 98.97(18) . . ?
N2 P2 Ir 105.90(12) . . ?
C28 P2 Ir 120.48(13) . . ?
C22 P2 Ir 117.89(14) . . ?
C51 Cl4 Cl3 96.1(12) 2_765 2_765 ?
C51 Cl4 C51 21.5(13) 2_765 . ?
Cl3 Cl4 C51 114.3(5) 2_765 . ?
C51 Cl4 Cl4 16.0(9) 2_765 2_765 ?
Cl3 Cl4 Cl4 109.7(5) 2_765 2_765 ?
C51 Cl4 Cl4 5.5(3) . 2_765 ?
C42 Ir C41 39.49(15) . . ?
C42 Ir C1 85.88(16) . . ?
C41 Ir C1 88.02(15) . . ?
C42 Ir C46 95.23(16) . . ?
C41 Ir C46 80.14(16) . . ?
C1 Ir C46 159.49(15) . . ?
C42 Ir C45 78.53(15) . . ?
C41 Ir C45 87.91(15) . . ?
C1 Ir C45 159.93(15) . . ?
C46 Ir C45 37.06(14) . . ?
C42 Ir P1 105.91(11) . . ?
C41 Ir P1 145.28(11) . . ?
C1 Ir P1 85.89(11) . . ?
C46 Ir P1 113.27(11) . . ?
C45 Ir P1 86.31(11) . . ?
C42 Ir P2 151.51(11) . . ?
C41 Ir P2 114.10(11) . . ?
C1 Ir P2 81.96(11) . . ?
C46 Ir P2 87.64(11) . . ?
C45 Ir P2 117.54(10) . . ?
P1 Ir P2 98.82(4) . . ?

_refine_diff_density_max         2.621
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.126


# start Validation Reply Form
_vrf_PLAT971_4_VPX152D           
;
PROBLEM: Check Calcd Resid. Dens. 0.72Ang From Cl4 2.60 eA-3
RESPONSE: The molecule Cl4-C51-Cl3 lies close to a special position
thus resulting in a positionally disordered molecule. The residual
electron density was tentatively included in the model as a potential
component of a positional disorder of Cl4-C51-Cl3, but unrealistic
results were obtained.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5(CF3SO3)2_vpx196d
_database_code_depnum_ccdc_archive 'CCDC 2282656'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H48 Ir N5 P2 Si, 2 (C F3 O3 S)'
_chemical_formula_sum            'C48 H48 F6 Ir N5 O6 P2 S2 Si'
_chemical_formula_weight         1251.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   17.3156(16)
_cell_length_b                   21.0500(19)
_cell_length_c                   14.0982(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.2640(10)
_cell_angle_gamma                90
_cell_volume                     5130.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.547
_cell_measurement_theta_max      28.204

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_F_000             2504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.844
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4784
_exptl_absorpt_correction_T_max  0.6205
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            52030
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.178
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12697
_reflns_number_gt                9950
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+3.2696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12697
_refine_ls_number_parameters     646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0598
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.27030(17) 0.53032(15) 0.3938(2) 0.0157(6) Uani 1 1 d . . . . .
H1A H 0.2955 0.4999 0.4393 0.019 Uiso 1 1 calc R U . . .
H1B H 0.2849 0.5741 0.4132 0.019 Uiso 1 1 calc R U . . .
C2 C 0.11029(18) 0.53313(15) 0.4915(2) 0.0191(7) Uani 1 1 d . . . . .
H2A H 0.0556 0.5238 0.4760 0.029 Uiso 1 1 calc R U . . .
H2B H 0.1158 0.5775 0.5119 0.029 Uiso 1 1 calc R U . . .
H2C H 0.1299 0.5051 0.5428 0.029 Uiso 1 1 calc R U . . .
C3 C 0.27032(17) 0.35545(14) 0.3079(2) 0.0161(6) Uani 1 1 d . . . . .
C4 C 0.27985(19) 0.34624(16) 0.4062(2) 0.0220(7) Uani 1 1 d . . . . .
H4 H 0.2576 0.3753 0.4484 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3220(2) 0.29446(17) 0.4419(3) 0.0307(8) Uani 1 1 d . . . . .
H5 H 0.3284 0.2881 0.5086 0.037 Uiso 1 1 calc R U . . .
C6 C 0.3550(2) 0.25187(17) 0.3806(3) 0.0323(9) Uani 1 1 d . . . . .
H6 H 0.3831 0.2162 0.4051 0.039 Uiso 1 1 calc R U . . .
C7 C 0.34651(19) 0.26182(16) 0.2837(3) 0.0275(8) Uani 1 1 d . . . . .
H7 H 0.3695 0.2330 0.2418 0.033 Uiso 1 1 calc R U . . .
C8 C 0.30520(18) 0.31283(15) 0.2471(2) 0.0213(7) Uani 1 1 d . . . . .
H8 H 0.3003 0.3192 0.1803 0.026 Uiso 1 1 calc R U . . .
C9 C 0.17342(17) 0.39338(14) 0.1524(2) 0.0147(6) Uani 1 1 d . . . . .
C10 C 0.13808(19) 0.33357(15) 0.1551(2) 0.0212(7) Uani 1 1 d . . . . .
H10 H 0.1377 0.3111 0.2135 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1039(2) 0.30720(17) 0.0736(2) 0.0283(8) Uani 1 1 d . . . . .
H11 H 0.0789 0.2672 0.0767 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1058(2) 0.33813(17) -0.0118(2) 0.0293(8) Uani 1 1 d . . . . .
H12 H 0.0832 0.3191 -0.0677 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1405(2) 0.39679(17) -0.0165(2) 0.0250(7) Uani 1 1 d . . . . .
H13 H 0.1413 0.4183 -0.0757 0.030 Uiso 1 1 calc R U . . .
C14 C 0.17433(18) 0.42467(15) 0.0654(2) 0.0184(7) Uani 1 1 d . . . . .
H14 H 0.1981 0.4652 0.0619 0.022 Uiso 1 1 calc R U . . .
C15 C 0.09080(17) 0.40173(14) 0.3639(2) 0.0138(6) Uani 1 1 d . . . . .
C16 C 0.08953(18) 0.37737(14) 0.4559(2) 0.0169(6) Uani 1 1 d . . . . .
H16 H 0.1310 0.3862 0.5010 0.020 Uiso 1 1 calc R U . . .
C17 C 0.02800(19) 0.34031(14) 0.4816(2) 0.0192(7) Uani 1 1 d . . . . .
H17 H 0.0270 0.3256 0.5452 0.023 Uiso 1 1 calc R U . . .
C18 C -0.03221(19) 0.32401(15) 0.4169(2) 0.0200(7) Uani 1 1 d . . . . .
C19 C -0.03126(18) 0.34935(15) 0.3257(2) 0.0185(7) Uani 1 1 d . . . . .
H19 H -0.0724 0.3398 0.2805 0.022 Uiso 1 1 calc R U . . .
C20 C 0.02862(17) 0.38832(15) 0.2994(2) 0.0169(6) Uani 1 1 d . . . . .
H20 H 0.0273 0.4059 0.2373 0.020 Uiso 1 1 calc R U . . .
C21 C -0.0972(2) 0.28124(16) 0.4452(3) 0.0287(8) Uani 1 1 d . . . . .
H21A H -0.0847 0.2370 0.4306 0.043 Uiso 1 1 calc R U . . .
H21B H -0.1453 0.2934 0.4098 0.043 Uiso 1 1 calc R U . . .
H21C H -0.1038 0.2856 0.5135 0.043 Uiso 1 1 calc R U . . .
C22 C 0.23996(17) 0.66566(14) 0.2347(2) 0.0153(6) Uani 1 1 d . . . . .
C23 C 0.23512(19) 0.69179(16) 0.3253(2) 0.0217(7) Uani 1 1 d . . . . .
H23 H 0.2117 0.6682 0.3734 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2643(2) 0.75186(16) 0.3454(2) 0.0265(8) Uani 1 1 d . . . . .
H24 H 0.2612 0.7690 0.4075 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2978(2) 0.78699(16) 0.2761(2) 0.0261(8) Uani 1 1 d . . . . .
H25 H 0.3172 0.8284 0.2901 0.031 Uiso 1 1 calc R U . . .
C26 C 0.30300(19) 0.76166(16) 0.1863(3) 0.0258(8) Uani 1 1 d . . . . .
H26 H 0.3263 0.7856 0.1386 0.031 Uiso 1 1 calc R U . . .
C27 C 0.27441(18) 0.70147(15) 0.1655(2) 0.0196(7) Uani 1 1 d . . . . .
H27 H 0.2783 0.6845 0.1036 0.024 Uiso 1 1 calc R U . . .
C28 C 0.16278(17) 0.58239(14) 0.0949(2) 0.0148(6) Uani 1 1 d . . . . .
C29 C 0.08552(18) 0.57084(15) 0.0688(2) 0.0183(6) Uani 1 1 d . . . . .
H29 H 0.0490 0.5664 0.1161 0.022 Uiso 1 1 calc R U . . .
C30 C 0.06175(19) 0.56581(16) -0.0268(2) 0.0234(7) Uani 1 1 d . . . . .
H30 H 0.0089 0.5578 -0.0443 0.028 Uiso 1 1 calc R U . . .
C32 C 0.1142(2) 0.57234(17) -0.0968(2) 0.0262(8) Uani 1 1 d . . . . .
H32 H 0.0974 0.5684 -0.1618 0.031 Uiso 1 1 calc R U . . .
C33 C 0.19138(19) 0.58474(15) -0.0713(2) 0.0219(7) Uani 1 1 d . . . . .
H33 H 0.2275 0.5899 -0.1190 0.026 Uiso 1 1 calc R U . . .
C34 C 0.21566(18) 0.58958(14) 0.0237(2) 0.0167(6) Uani 1 1 d . . . . .
H34 H 0.2686 0.5978 0.0409 0.020 Uiso 1 1 calc R U . . .
C35 C 0.05892(17) 0.60095(14) 0.2847(2) 0.0140(6) Uani 1 1 d . . . . .
C36 C -0.00472(18) 0.56215(15) 0.2977(2) 0.0169(6) Uani 1 1 d . . . . .
H36 H 0.0030 0.5186 0.3133 0.020 Uiso 1 1 calc R U . . .
C37 C -0.07925(17) 0.58633(15) 0.2883(2) 0.0176(6) Uani 1 1 d . . . . .
H37 H -0.1218 0.5592 0.2985 0.021 Uiso 1 1 calc R U . . .
C38 C -0.09306(18) 0.64958(15) 0.2641(2) 0.0166(6) Uani 1 1 d . . . . .
C39 C -0.02879(18) 0.68774(15) 0.2516(2) 0.0171(6) Uani 1 1 d . . . . .
H39 H -0.0366 0.7312 0.2352 0.021 Uiso 1 1 calc R U . . .
C40 C 0.04595(18) 0.66468(15) 0.2621(2) 0.0169(6) Uani 1 1 d . . . . .
H40 H 0.0885 0.6923 0.2540 0.020 Uiso 1 1 calc R U . . .
C41 C -0.17428(18) 0.67499(16) 0.2527(2) 0.0237(7) Uani 1 1 d . . . . .
H41A H -0.2097 0.6406 0.2328 0.035 Uiso 1 1 calc R U . . .
H41B H -0.1767 0.7086 0.2045 0.035 Uiso 1 1 calc R U . . .
H41C H -0.1893 0.6924 0.3134 0.035 Uiso 1 1 calc R U . . .
C43 C 0.35893(18) 0.48430(16) 0.0431(2) 0.0201(7) Uani 1 1 d . . . . .
C44 C 0.3827(2) 0.47490(18) -0.0536(2) 0.0326(9) Uani 1 1 d . . . . .
H44A H 0.3409 0.4540 -0.0916 0.049 Uiso 1 1 calc R U . . .
H44B H 0.4291 0.4482 -0.0522 0.049 Uiso 1 1 calc R U . . .
H44C H 0.3939 0.5162 -0.0819 0.049 Uiso 1 1 calc R U . . .
C46 C 0.4286(2) 0.61973(17) 0.2744(2) 0.0255(8) Uani 1 1 d . . . . .
C47 C 0.4875(2) 0.66764(18) 0.2908(3) 0.0328(9) Uani 1 1 d . . . . .
H47A H 0.4858 0.6974 0.2373 0.049 Uiso 1 1 calc R U . . .
H47B H 0.5385 0.6473 0.2969 0.049 Uiso 1 1 calc R U . . .
H47C H 0.4782 0.6908 0.3494 0.049 Uiso 1 1 calc R U . . .
C49 C 0.43883(19) 0.43129(16) 0.3566(2) 0.0225(7) Uani 1 1 d . . . . .
C50 C 0.4974(2) 0.3986(2) 0.4163(3) 0.0364(9) Uani 1 1 d . . . . .
H50A H 0.4756 0.3866 0.4764 0.055 Uiso 1 1 calc R U . . .
H50B H 0.5418 0.4268 0.4291 0.055 Uiso 1 1 calc R U . . .
H50C H 0.5142 0.3603 0.3837 0.055 Uiso 1 1 calc R U . . .
C51 C 0.50534(19) 0.65488(19) -0.1065(2) 0.0289(8) Uani 1 1 d . . . . .
C52 C 0.3094(2) 0.52937(19) 0.6836(3) 0.0340(9) Uani 1 1 d . . . . .
N1 N 0.15264(14) 0.44330(11) 0.33918(17) 0.0138(5) Uani 1 1 d . . . . .
N2 N 0.13520(14) 0.57351(11) 0.29330(17) 0.0128(5) Uani 1 1 d . . . . .
N42 N 0.33822(14) 0.49231(12) 0.11677(18) 0.0175(5) Uani 1 1 d . . . . .
N45 N 0.38050(14) 0.58420(12) 0.26428(18) 0.0176(6) Uani 1 1 d . . . . .
N48 N 0.39151(15) 0.45617(13) 0.31120(18) 0.0185(6) Uani 1 1 d . . . . .
O1 O 0.48655(15) 0.64021(14) 0.07053(18) 0.0419(7) Uani 1 1 d . . . . .
O2 O 0.37340(14) 0.63968(12) -0.03779(18) 0.0325(6) Uani 1 1 d . . . . .
O3 O 0.44141(18) 0.73869(13) -0.0042(2) 0.0471(8) Uani 1 1 d . . . . .
O4 O 0.39088(14) 0.45593(13) 0.58409(18) 0.0346(6) Uani 1 1 d . . . . .
O5 O 0.34457(15) 0.41478(13) 0.73117(18) 0.0373(7) Uani 1 1 d . . . . .
O6 O 0.25391(14) 0.43359(12) 0.59499(16) 0.0280(6) Uani 1 1 d . . . . .
F1 F 0.47820(13) 0.68129(11) -0.18717(15) 0.0417(6) Uani 1 1 d . . . . .
F2 F 0.51121(14) 0.59273(12) -0.12290(16) 0.0487(7) Uani 1 1 d . . . . .
F3 F 0.57661(14) 0.67639(16) -0.08676(18) 0.0683(9) Uani 1 1 d . . . . .
F5 F 0.29804(15) 0.56995(11) 0.61186(16) 0.0453(6) Uani 1 1 d . . . . .
F6 F 0.36961(16) 0.55257(12) 0.73751(16) 0.0524(7) Uani 1 1 d . . . . .
F7 F 0.24819(16) 0.53223(13) 0.73580(18) 0.0604(8) Uani 1 1 d . . . . .
Si Si 0.16569(5) 0.52016(4) 0.38594(6) 0.01316(17) Uani 1 1 d . . . . .
P1 P 0.21951(4) 0.42487(4) 0.26118(5) 0.01310(16) Uani 1 1 d . . . . .
P2 P 0.20419(4) 0.58444(4) 0.21601(5) 0.01286(15) Uani 1 1 d . . . . .
S1 S 0.44432(5) 0.67047(4) -0.00755(6) 0.0271(2) Uani 1 1 d . . . . .
S2 S 0.32692(5) 0.44886(4) 0.64385(6) 0.02478(19) Uani 1 1 d . . . . .
Ir Ir 0.29995(2) 0.51143(2) 0.25386(2) 0.01270(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si 1.821(3) . ?
C1 Ir 2.105(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si 1.836(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.400(4) . ?
C3 C8 1.401(4) . ?
C3 P1 1.810(3) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.393(4) . ?
C9 C10 1.401(4) . ?
C9 P1 1.813(3) . ?
C10 C11 1.378(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.396(4) . ?
C15 C20 1.398(4) . ?
C15 N1 1.441(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 C21 1.513(4) . ?
C19 C20 1.389(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.393(4) . ?
C22 C23 1.398(4) . ?
C22 P2 1.832(3) . ?
C23 C24 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 C34 1.405(4) . ?
C28 P2 1.815(3) . ?
C29 C30 1.391(4) . ?
C29 H29 0.9500 . ?
C30 C32 1.385(5) . ?
C30 H30 0.9500 . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 C40 1.394(4) . ?
C35 N2 1.440(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.392(4) . ?
C38 C41 1.505(4) . ?
C39 C40 1.382(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 N42 1.131(4) . ?
C43 C44 1.459(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 N45 1.123(4) . ?
C46 C47 1.444(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 N48 1.138(4) . ?
C49 C50 1.454(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 F1 1.327(4) . ?
C51 F3 1.329(4) . ?
C51 F2 1.333(4) . ?
C51 S1 1.827(4) . ?
C52 F7 1.326(4) . ?
C52 F5 1.330(4) . ?
C52 F6 1.346(4) . ?
C52 S2 1.816(4) . ?
N1 P1 1.687(2) . ?
N1 Si 1.757(3) . ?
N2 P2 1.678(2) . ?
N2 Si 1.780(2) . ?
N42 Ir 2.117(3) . ?
N45 Ir 2.071(3) . ?
N48 Ir 2.091(3) . ?
O1 S1 1.435(3) . ?
O2 S1 1.432(3) . ?
O3 S1 1.438(3) . ?
O4 S2 1.437(3) . ?
O5 S2 1.442(3) . ?
O6 S2 1.441(2) . ?
P1 Ir 2.2994(8) . ?
P2 Ir 2.3012(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si C1 Ir 102.45(14) . . ?
Si C1 H1A 111.3 . . ?
Ir C1 H1A 111.3 . . ?
Si C1 H1B 111.3 . . ?
Ir C1 H1B 111.3 . . ?
H1A C1 H1B 109.2 . . ?
Si C2 H2A 109.5 . . ?
Si C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 119.1(3) . . ?
C4 C3 P1 120.0(2) . . ?
C8 C3 P1 120.8(2) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 120.3(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 118.4(3) . . ?
C14 C9 P1 123.0(2) . . ?
C10 C9 P1 118.5(2) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.3(3) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C20 118.5(3) . . ?
C16 C15 N1 120.0(3) . . ?
C20 C15 N1 121.4(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 117.6(3) . . ?
C17 C18 C21 121.1(3) . . ?
C19 C18 C21 121.3(3) . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.5(3) . . ?
C27 C22 P2 124.0(2) . . ?
C23 C22 P2 117.5(2) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.6(3) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C29 C28 C34 119.1(3) . . ?
C29 C28 P2 125.2(2) . . ?
C34 C28 P2 115.5(2) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C32 C30 C29 120.8(3) . . ?
C32 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C32 C33 119.7(3) . . ?
C30 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C28 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C28 C34 H34 119.7 . . ?
C36 C35 C40 118.4(3) . . ?
C36 C35 N2 118.8(3) . . ?
C40 C35 N2 122.7(3) . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 C38 121.4(3) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C39 117.1(3) . . ?
C37 C38 C41 120.8(3) . . ?
C39 C38 C41 122.0(3) . . ?
C40 C39 C38 122.3(3) . . ?
C40 C39 H39 118.9 . . ?
C38 C39 H39 118.9 . . ?
C39 C40 C35 120.0(3) . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N42 C43 C44 177.7(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N45 C46 C47 176.6(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N48 C49 C50 178.2(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F1 C51 F3 108.4(3) . . ?
F1 C51 F2 106.8(3) . . ?
F3 C51 F2 106.9(3) . . ?
F1 C51 S1 112.8(2) . . ?
F3 C51 S1 110.4(3) . . ?
F2 C51 S1 111.2(2) . . ?
F7 C52 F5 107.7(3) . . ?
F7 C52 F6 106.7(3) . . ?
F5 C52 F6 105.8(3) . . ?
F7 C52 S2 111.5(3) . . ?
F5 C52 S2 112.7(2) . . ?
F6 C52 S2 112.1(3) . . ?
C15 N1 P1 124.4(2) . . ?
C15 N1 Si 123.35(19) . . ?
P1 N1 Si 112.21(14) . . ?
C35 N2 P2 124.98(19) . . ?
C35 N2 Si 123.19(19) . . ?
P2 N2 Si 111.76(13) . . ?
C43 N42 Ir 177.6(3) . . ?
C46 N45 Ir 173.5(3) . . ?
C49 N48 Ir 168.2(3) . . ?
N1 Si N2 106.22(12) . . ?
N1 Si C1 103.73(13) . . ?
N2 Si C1 102.88(13) . . ?
N1 Si C2 112.27(13) . . ?
N2 Si C2 110.73(13) . . ?
C1 Si C2 119.80(14) . . ?
N1 P1 C3 106.62(13) . . ?
N1 P1 C9 110.49(13) . . ?
C3 P1 C9 101.17(14) . . ?
N1 P1 Ir 106.68(9) . . ?
C3 P1 Ir 111.89(10) . . ?
C9 P1 Ir 119.36(10) . . ?
N2 P2 C28 110.49(13) . . ?
N2 P2 C22 106.37(13) . . ?
C28 P2 C22 105.65(14) . . ?
N2 P2 Ir 106.74(9) . . ?
C28 P2 Ir 116.31(10) . . ?
C22 P2 Ir 110.89(10) . . ?
O2 S1 O1 114.73(17) . . ?
O2 S1 O3 115.51(17) . . ?
O1 S1 O3 115.81(18) . . ?
O2 S1 C51 102.40(16) . . ?
O1 S1 C51 102.38(16) . . ?
O3 S1 C51 103.14(18) . . ?
O4 S2 O6 115.30(15) . . ?
O4 S2 O5 114.77(16) . . ?
O6 S2 O5 115.75(15) . . ?
O4 S2 C52 103.41(17) . . ?
O6 S2 C52 101.44(17) . . ?
O5 S2 C52 103.41(17) . . ?
N45 Ir N48 83.76(10) . . ?
N45 Ir C1 89.60(11) . . ?
N48 Ir C1 87.87(11) . . ?
N45 Ir N42 87.75(10) . . ?
N48 Ir N42 88.70(10) . . ?
C1 Ir N42 175.88(10) . . ?
N45 Ir P1 171.92(7) . . ?
N48 Ir P1 89.41(7) . . ?
C1 Ir P1 85.81(9) . . ?
N42 Ir P1 96.44(7) . . ?
N45 Ir P2 89.77(7) . . ?
N48 Ir P2 168.94(7) . . ?
C1 Ir P2 83.12(8) . . ?
N42 Ir P2 100.02(7) . . ?
P1 Ir P2 96.27(3) . . ?

_refine_diff_density_max         1.039
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_6I_VPX156
_database_code_depnum_ccdc_archive 'CCDC 2282659'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H51 I Ir N2 P2 Si, I, 3 (C H2 Cl2)'
_chemical_formula_sum            'C51 H57 Cl6 I2 Ir N2 P2 Si'
_chemical_formula_weight         1446.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3680(8)
_cell_length_b                   14.1270(11)
_cell_length_c                   19.6166(16)
_cell_angle_alpha                100.9810(10)
_cell_angle_beta                 98.2830(10)
_cell_angle_gamma                103.0900(10)
_cell_volume                     2694.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.334
_cell_measurement_theta_max      28.301

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.040
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3558
_exptl_absorpt_correction_T_max  0.5264
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            39544
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_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         2.056
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10963
_reflns_number_gt                9831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_refine_special_details          
;
 After the structural refinement, a significant residual electron density
 was observed and could not be included in the model as disordered solvent molecules.
 Therefore it was treated using the program SQUEEZE (Platon). 
 Solvent accessible volume of 462 ang^3 and 201 residual electrons were calculated.
 On these bases four additional dichloromethane molecules (per cell)
 should be present. These molecules (4 x CH2Cl2) have been included in the chemical
 formula, F000 and density. The results of the SQUEEZE calculations are included
 at the end of this cif file.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+12.7711P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10963
_refine_ls_number_parameters     540
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0949
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7483(5) 0.1481(4) 0.0780(3) 0.0260(11) Uani 1 1 d . . . . .
H1A H 0.7071 0.1973 0.0609 0.039 Uiso 1 1 calc R U . . .
H1B H 0.7351 0.0898 0.0390 0.039 Uiso 1 1 calc R U . . .
H1C H 0.8452 0.1779 0.0960 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4845(5) 0.0634(4) 0.1100(3) 0.0256(11) Uani 1 1 d . . . . .
H2A H 0.4344 0.0373 0.1441 0.038 Uiso 1 1 calc R U . . .
H2B H 0.4707 0.0102 0.0674 0.038 Uiso 1 1 calc R U . . .
H2C H 0.4520 0.1188 0.0973 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7882(5) 0.3472(4) 0.3507(3) 0.0238(11) Uani 1 1 d . . . . .
C4 C 0.8953(5) 0.4198(4) 0.3411(3) 0.0271(12) Uani 1 1 d . . . . .
H4 H 0.9592 0.4000 0.3152 0.033 Uiso 1 1 calc R U . . .
C5 C 0.9105(6) 0.5206(4) 0.3687(3) 0.0356(14) Uani 1 1 d . . . . .
H5 H 0.9850 0.5690 0.3623 0.043 Uiso 1 1 calc R U . . .
C6 C 0.8172(7) 0.5502(4) 0.4053(3) 0.0407(15) Uani 1 1 d . . . . .
H6 H 0.8278 0.6191 0.4246 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7077(7) 0.4795(5) 0.4142(4) 0.0409(15) Uani 1 1 d . . . . .
H7 H 0.6432 0.5002 0.4393 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6923(6) 0.3786(4) 0.3865(3) 0.0309(12) Uani 1 1 d . . . . .
H8 H 0.6161 0.3306 0.3918 0.037 Uiso 1 1 calc R U . . .
C9 C 0.6359(5) 0.1486(4) 0.3497(3) 0.0224(10) Uani 1 1 d . . . . .
C10 C 0.6470(5) 0.1621(4) 0.4232(3) 0.0257(11) Uani 1 1 d . . . . .
H10 H 0.7213 0.2110 0.4541 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5508(6) 0.1049(4) 0.4512(3) 0.0299(12) Uani 1 1 d . . . . .
H11 H 0.5591 0.1158 0.5011 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4430(5) 0.0323(4) 0.4076(3) 0.0275(12) Uani 1 1 d . . . . .
H12 H 0.3781 -0.0070 0.4275 0.033 Uiso 1 1 calc R U . . .
C13 C 0.4298(5) 0.0171(4) 0.3350(3) 0.0258(11) Uani 1 1 d . . . . .
H13 H 0.3558 -0.0328 0.3048 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5257(5) 0.0753(4) 0.3062(3) 0.0235(11) Uani 1 1 d . . . . .
H14 H 0.5157 0.0649 0.2562 0.028 Uiso 1 1 calc R U . . .
C15 C 0.6300(5) 0.2841(4) 0.2096(3) 0.0223(10) Uani 1 1 d . . . . .
C16 C 0.7014(5) 0.3620(4) 0.1854(3) 0.0258(11) Uani 1 1 d . . . . .
H16 H 0.7908 0.3643 0.1786 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6420(6) 0.4368(4) 0.1709(3) 0.0341(13) Uani 1 1 d . . . . .
H17 H 0.6923 0.4906 0.1552 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5106(6) 0.4342(4) 0.1791(3) 0.0345(13) Uani 1 1 d . . . . .
C19 C 0.4390(6) 0.3550(4) 0.2030(3) 0.0328(13) Uani 1 1 d . . . . .
H19 H 0.3490 0.3521 0.2090 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4980(5) 0.2805(4) 0.2180(3) 0.0280(12) Uani 1 1 d . . . . .
H20 H 0.4481 0.2268 0.2340 0.034 Uiso 1 1 calc R U . . .
C21 C 0.4461(8) 0.5150(5) 0.1623(4) 0.0496(18) Uani 1 1 d . . . . .
H21A H 0.5085 0.5619 0.1435 0.074 Uiso 1 1 calc R U . . .
H21B H 0.4253 0.5509 0.2055 0.074 Uiso 1 1 calc R U . . .
H21C H 0.3626 0.4847 0.1269 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9710(5) -0.0344(4) 0.1891(3) 0.0226(10) Uani 1 1 d . . . . .
C23 C 0.9898(5) -0.0013(4) 0.1281(3) 0.0260(11) Uani 1 1 d . . . . .
H23 H 0.9376 0.0406 0.1124 0.031 Uiso 1 1 calc R U . . .
C24 C 1.0841(5) -0.0284(4) 0.0892(3) 0.0302(12) Uani 1 1 d . . . . .
H24 H 1.0960 -0.0047 0.0477 0.036 Uiso 1 1 calc R U . . .
C25 C 1.1596(5) -0.0898(4) 0.1112(3) 0.0316(13) Uani 1 1 d . . . . .
H25 H 1.2230 -0.1089 0.0846 0.038 Uiso 1 1 calc R U . . .
C26 C 1.1432(5) -0.1235(4) 0.1720(3) 0.0274(12) Uani 1 1 d . . . . .
H26 H 1.1960 -0.1652 0.1873 0.033 Uiso 1 1 calc R U . . .
C27 C 1.0496(5) -0.0966(4) 0.2108(3) 0.0256(11) Uani 1 1 d . . . . .
H27 H 1.0386 -0.1204 0.2523 0.031 Uiso 1 1 calc R U . . .
C28 C 0.7870(5) -0.0954(4) 0.2791(3) 0.0219(10) Uani 1 1 d . . . . .
C29 C 0.7789(5) -0.1947(4) 0.2461(3) 0.0261(11) Uani 1 1 d . . . . .
H29 H 0.8116 -0.2084 0.2035 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7239(6) -0.2720(4) 0.2751(3) 0.0321(13) Uani 1 1 d . . . . .
H30 H 0.7215 -0.3386 0.2531 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6722(6) -0.2541(4) 0.3360(3) 0.0348(13) Uani 1 1 d . . . . .
H31 H 0.6342 -0.3081 0.3556 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6759(6) -0.1572(5) 0.3685(3) 0.0318(13) Uani 1 1 d . . . . .
H32 H 0.6385 -0.1444 0.4097 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7352(5) -0.0785(4) 0.3402(3) 0.0243(11) Uani 1 1 d . . . . .
H33 H 0.7401 -0.0119 0.3633 0.029 Uiso 1 1 calc R U . . .
C34 C 0.6347(5) -0.0874(4) 0.1391(3) 0.0238(11) Uani 1 1 d . . . . .
C35 C 0.6510(6) -0.1279(4) 0.0714(3) 0.0285(12) Uani 1 1 d . . . . .
H35 H 0.7232 -0.0949 0.0526 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5622(6) -0.2160(4) 0.0317(3) 0.0338(13) Uani 1 1 d . . . . .
H36 H 0.5735 -0.2418 -0.0148 0.041 Uiso 1 1 calc R U . . .
C37 C 0.4570(6) -0.2682(4) 0.0575(3) 0.0356(14) Uani 1 1 d . . . . .
C38 C 0.4423(6) -0.2275(4) 0.1253(3) 0.0311(13) Uani 1 1 d . . . . .
H38 H 0.3715 -0.2618 0.1445 0.037 Uiso 1 1 calc R U . . .
C39 C 0.5283(5) -0.1382(4) 0.1658(3) 0.0264(11) Uani 1 1 d . . . . .
H39 H 0.5149 -0.1115 0.2117 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3615(8) -0.3638(5) 0.0149(4) 0.0495(18) Uani 1 1 d . . . . .
H40A H 0.3029 -0.3929 0.0447 0.074 Uiso 1 1 calc R U . . .
H40B H 0.4128 -0.4105 -0.0025 0.074 Uiso 1 1 calc R U . . .
H40C H 0.3062 -0.3507 -0.0253 0.074 Uiso 1 1 calc R U . . .
C41 C 0.9635(6) 0.1345(4) 0.4343(3) 0.0286(12) Uani 1 1 d . . . . .
H41 H 0.8757 0.1009 0.4453 0.034 Uiso 1 1 calc R U . . .
C42 C 0.9869(6) 0.2378(4) 0.4347(3) 0.0308(12) Uani 1 1 d . . . . .
H42 H 0.9159 0.2713 0.4479 0.037 Uiso 1 1 calc R U . . .
C43 C 1.0934(6) 0.2934(4) 0.4102(3) 0.0320(13) Uani 1 1 d . . . . .
H43 H 1.0825 0.3599 0.4039 0.038 Uiso 1 1 calc R U . . .
C44 C 1.2410(6) 0.2892(5) 0.4275(3) 0.0367(14) Uani 1 1 d . . . . .
H44A H 1.3007 0.3579 0.4383 0.044 Uiso 1 1 calc R U . . .
H44B H 1.2545 0.2623 0.4702 0.044 Uiso 1 1 calc R U . . .
C45 C 1.2811(5) 0.2256(4) 0.3678(3) 0.0317(13) Uani 1 1 d . . . . .
H45A H 1.3659 0.2100 0.3863 0.038 Uiso 1 1 calc R U . . .
H45B H 1.2997 0.2646 0.3317 0.038 Uiso 1 1 calc R U . . .
C46 C 1.1762(5) 0.1292(4) 0.3327(3) 0.0262(11) Uani 1 1 d . . . . .
H46 H 1.1936 0.0951 0.2867 0.031 Uiso 1 1 calc R U . . .
C47 C 1.0981(5) 0.0652(4) 0.3646(3) 0.0275(12) Uani 1 1 d . . . . .
H47 H 1.0720 -0.0065 0.3385 0.033 Uiso 1 1 calc R U . . .
C48 C 1.0755(6) 0.0821(5) 0.4393(3) 0.0335(13) Uani 1 1 d . . . . .
H48A H 1.1575 0.1249 0.4730 0.040 Uiso 1 1 calc R U . . .
H48B H 1.0466 0.0183 0.4536 0.040 Uiso 1 1 calc R U . . .
C49 C 0.1229(9) 0.2878(7) 0.9627(5) 0.069(2) Uani 1 1 d . . . . .
H49A H 0.1147 0.2282 0.9248 0.083 Uiso 1 1 calc R U . . .
H49B H 0.0382 0.3087 0.9545 0.083 Uiso 1 1 calc R U . . .
N1 N 0.6932(4) 0.2064(3) 0.2250(2) 0.0208(9) Uani 1 1 d . . . . .
N2 N 0.7190(4) 0.0100(3) 0.1799(2) 0.0203(9) Uani 1 1 d . . . . .
Si Si 0.66776(14) 0.10843(10) 0.15032(7) 0.0207(3) Uani 1 1 d . . . . .
P1 P 0.76617(13) 0.21622(9) 0.30921(7) 0.0189(3) Uani 1 1 d . . . . .
P2 P 0.85301(13) 0.00959(10) 0.24089(7) 0.0195(3) Uani 1 1 d . . . . .
Cl1 Cl 0.1395(3) 0.2540(3) 1.04430(14) 0.1074(11) Uani 1 1 d . . . . .
Cl2 Cl 0.2524(3) 0.3810(2) 0.95600(19) 0.0990(9) Uani 1 1 d . . . . .
I1 I 1.05142(3) 0.25198(3) 0.22220(2) 0.02576(8) Uani 1 1 d . . . . .
I2 I 0.11959(4) 0.80566(3) 0.38725(2) 0.03536(10) Uani 1 1 d . . . . .
Ir Ir 0.96058(2) 0.16075(2) 0.32309(2) 0.01981(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si 1.859(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si 1.862(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.392(7) . ?
C3 C8 1.401(8) . ?
C3 P1 1.822(5) . ?
C4 C5 1.387(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.398(7) . ?
C9 C10 1.403(7) . ?
C9 P1 1.838(5) . ?
C10 C11 1.382(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.385(7) . ?
C15 C20 1.392(7) . ?
C15 N1 1.456(6) . ?
C16 C17 1.391(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(9) . ?
C18 C21 1.512(8) . ?
C19 C20 1.389(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.390(8) . ?
C22 C27 1.409(7) . ?
C22 P2 1.837(5) . ?
C23 C24 1.399(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.384(7) . ?
C28 C29 1.406(7) . ?
C28 P2 1.828(5) . ?
C29 C30 1.375(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.395(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.391(8) . ?
C34 C39 1.400(7) . ?
C34 N2 1.460(6) . ?
C35 C36 1.382(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(9) . ?
C37 C40 1.492(8) . ?
C38 C39 1.386(8) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.422(8) . ?
C41 C48 1.513(8) . ?
C41 Ir 2.278(6) . ?
C41 H41 1.0000 . ?
C42 C43 1.404(8) . ?
C42 Ir 2.200(5) . ?
C42 H42 1.0000 . ?
C43 C44 1.536(8) . ?
C43 Ir 2.294(5) . ?
C43 H43 1.0000 . ?
C44 C45 1.503(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.506(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.377(8) . ?
C46 Ir 2.365(5) . ?
C46 H46 1.0000 . ?
C47 C48 1.500(8) . ?
C47 Ir 2.340(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 Cl2 1.695(9) . ?
C49 Cl1 1.751(9) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
N1 P1 1.681(4) . ?
N1 Si 1.755(4) . ?
N2 P2 1.700(4) . ?
N2 Si 1.762(4) . ?
P1 Ir 2.3215(13) . ?
P2 Ir 2.3442(13) . ?
I1 Ir 2.7247(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si C1 H1A 109.5 . . ?
Si C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si C2 H2A 109.5 . . ?
Si C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 118.2(5) . . ?
C4 C3 P1 119.9(4) . . ?
C8 C3 P1 121.6(4) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C7 120.1(6) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 120.1(6) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C14 C9 C10 117.8(5) . . ?
C14 C9 P1 119.3(4) . . ?
C10 C9 P1 122.7(4) . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 121.1(5) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C16 C15 C20 119.4(5) . . ?
C16 C15 N1 119.6(5) . . ?
C20 C15 N1 121.0(5) . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 118.5(5) . . ?
C17 C18 C21 120.9(6) . . ?
C19 C18 C21 120.6(6) . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 120.3(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.0(5) . . ?
C23 C22 P2 119.3(4) . . ?
C27 C22 P2 122.6(4) . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.1(5) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C33 C28 C29 118.1(5) . . ?
C33 C28 P2 119.5(4) . . ?
C29 C28 P2 122.2(4) . . ?
C30 C29 C28 120.5(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.8(6) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 121.4(5) . . ?
C28 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C39 118.7(5) . . ?
C35 C34 N2 121.5(5) . . ?
C39 C34 N2 119.7(5) . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 122.2(5) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C36 C37 C38 117.2(5) . . ?
C36 C37 C40 122.4(6) . . ?
C38 C37 C40 120.4(6) . . ?
C39 C38 C37 121.7(6) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C34 120.0(5) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C48 123.0(5) . . ?
C42 C41 Ir 68.5(3) . . ?
C48 C41 Ir 99.6(4) . . ?
C42 C41 H41 117.3 . . ?
C48 C41 H41 117.3 . . ?
Ir C41 H41 117.3 . . ?
C43 C42 C41 125.2(5) . . ?
C43 C42 Ir 75.5(3) . . ?
C41 C42 Ir 74.5(3) . . ?
C43 C42 H42 117.2 . . ?
C41 C42 H42 117.2 . . ?
Ir C42 H42 117.2 . . ?
C42 C43 C44 124.5(6) . . ?
C42 C43 Ir 68.2(3) . . ?
C44 C43 Ir 113.4(4) . . ?
C42 C43 H43 114.1 . . ?
C44 C43 H43 114.1 . . ?
Ir C43 H43 114.1 . . ?
C45 C44 C43 112.8(5) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C44 C45 C46 114.0(5) . . ?
C44 C45 H45A 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C44 C45 H45B 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 127.7(5) . . ?
C47 C46 Ir 72.0(3) . . ?
C45 C46 Ir 108.6(3) . . ?
C47 C46 H46 113.4 . . ?
C45 C46 H46 113.4 . . ?
Ir C46 H46 113.4 . . ?
C46 C47 C48 129.2(5) . . ?
C46 C47 Ir 74.0(3) . . ?
C48 C47 Ir 97.4(3) . . ?
C46 C47 H47 114.5 . . ?
C48 C47 H47 114.5 . . ?
Ir C47 H47 114.5 . . ?
C47 C48 C41 101.4(4) . . ?
C47 C48 H48A 111.5 . . ?
C41 C48 H48A 111.5 . . ?
C47 C48 H48B 111.5 . . ?
C41 C48 H48B 111.5 . . ?
H48A C48 H48B 109.3 . . ?
Cl2 C49 Cl1 114.6(5) . . ?
Cl2 C49 H49A 108.6 . . ?
Cl1 C49 H49A 108.6 . . ?
Cl2 C49 H49B 108.6 . . ?
Cl1 C49 H49B 108.6 . . ?
H49A C49 H49B 107.6 . . ?
C15 N1 P1 118.2(3) . . ?
C15 N1 Si 112.2(3) . . ?
P1 N1 Si 129.3(3) . . ?
C34 N2 P2 116.5(3) . . ?
C34 N2 Si 111.6(3) . . ?
P2 N2 Si 131.6(3) . . ?
N1 Si N2 107.2(2) . . ?
N1 Si C1 113.2(2) . . ?
N2 Si C1 114.6(2) . . ?
N1 Si C2 109.5(2) . . ?
N2 Si C2 108.2(2) . . ?
C1 Si C2 104.1(2) . . ?
N1 P1 C3 103.3(2) . . ?
N1 P1 C9 106.5(2) . . ?
C3 P1 C9 104.1(2) . . ?
N1 P1 Ir 115.28(16) . . ?
C3 P1 Ir 115.04(18) . . ?
C9 P1 Ir 111.60(17) . . ?
N2 P2 C28 103.5(2) . . ?
N2 P2 C22 105.2(2) . . ?
C28 P2 C22 103.6(2) . . ?
N2 P2 Ir 116.78(15) . . ?
C28 P2 Ir 115.25(17) . . ?
C22 P2 Ir 111.11(17) . . ?
C42 Ir C41 37.0(2) . . ?
C42 Ir C43 36.3(2) . . ?
C41 Ir C43 66.5(2) . . ?
C42 Ir P1 84.03(15) . . ?
C41 Ir P1 99.01(15) . . ?
C43 Ir P1 98.31(15) . . ?
C42 Ir C47 86.1(2) . . ?
C41 Ir C47 60.6(2) . . ?
C43 Ir C47 87.0(2) . . ?
P1 Ir C47 154.98(15) . . ?
C42 Ir P2 142.90(17) . . ?
C41 Ir P2 108.65(14) . . ?
C43 Ir P2 169.58(15) . . ?
P1 Ir P2 91.53(4) . . ?
C47 Ir P2 82.61(14) . . ?
C42 Ir C46 96.1(2) . . ?
C41 Ir C46 86.5(2) . . ?
C43 Ir C46 76.7(2) . . ?
P1 Ir C46 170.51(14) . . ?
C47 Ir C46 34.03(19) . . ?
P2 Ir C46 94.00(13) . . ?
C42 Ir I1 123.76(16) . . ?
C41 Ir I1 155.72(14) . . ?
C43 Ir I1 90.23(16) . . ?
P1 Ir I1 90.94(3) . . ?
C47 Ir I1 113.57(14) . . ?
P2 Ir I1 93.04(3) . . ?
C46 Ir I1 81.07(14) . . ?

_refine_diff_density_max         2.043
_refine_diff_density_min         -1.903
_refine_diff_density_rms         0.139



####################################################################### 
# 
# 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_1_VPX112
_database_code_depnum_ccdc_archive 'CCDC 2282657'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-08-28 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H45 Cl2 Ir N2 P2 Si, 2 (C H2 Cl2)'
_chemical_formula_sum            'C45 H49 Cl6 Ir N2 P2 Si'
_chemical_formula_weight         1112.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   9.7848(5)
_cell_length_b                   24.1760(13)
_cell_length_c                   19.4510(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.1030(10)
_cell_angle_gamma                90
_cell_volume                     4600.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.246
_cell_measurement_theta_max      28.238

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.381
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3179
_exptl_absorpt_correction_T_max  0.4045
_exptl_absorpt_process_details   
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            98360
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.344
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9414
_reflns_number_gt                8578
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+18.4850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9414
_refine_ls_number_parameters     536
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0731
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C44A C 0.8525(14) 0.3232(5) 0.9605(10) 0.053(5) Uiso 0.415(3) 1 d D . P A 1
H44A H 0.8105 0.3317 1.0052 0.063 Uiso 0.415(3) 1 calc R U P A 1
H44B H 0.7771 0.3136 0.9280 0.063 Uiso 0.415(3) 1 calc R U P A 1
Cl3A Cl 0.9525(4) 0.26506(16) 0.97165(17) 0.0355(9) Uiso 0.415(3) 1 d D . P A 1
Cl4A Cl 0.9273(5) 0.3837(2) 0.9310(3) 0.0592(12) Uiso 0.415(3) 1 d D . P A 1
C44B C 0.8439(11) 0.3186(5) 0.9422(8) 0.026(3) Uiso 0.353(3) 1 d D . P B 2
H44C H 0.7835 0.3282 0.9806 0.031 Uiso 0.353(3) 1 calc R U P B 2
H44D H 0.7892 0.2986 0.9067 0.031 Uiso 0.353(3) 1 calc R U P B 2
Cl3B Cl 0.9798(5) 0.27738(19) 0.9716(2) 0.0363(11) Uiso 0.353(3) 1 d D . P B 2
Cl4B Cl 0.9181(4) 0.38004(15) 0.9063(2) 0.0353(9) Uiso 0.353(3) 1 d D . P B 2
C44C C 0.887(3) 0.3579(6) 0.9929(13) 0.070(8) Uiso 0.231(3) 1 d D . P C 3
H44E H 0.9284 0.3607 1.0395 0.084 Uiso 0.231(3) 1 calc R U P C 3
H44F H 0.7885 0.3669 0.9974 0.084 Uiso 0.231(3) 1 calc R U P C 3
Cl3C Cl 0.8958(11) 0.2888(4) 0.9685(5) 0.085(3) Uiso 0.231(3) 1 d D . P C 3
Cl4C Cl 0.9584(13) 0.4103(6) 0.9437(6) 0.111(4) Uiso 0.231(3) 1 d D . P C 3
C45A C 0.3175(16) 0.5435(13) 0.8885(6) 0.0795(11) Uiso 0.407(3) 1 d D . P D 4
H45A H 0.3614 0.5068 0.8844 0.095 Uiso 0.407(3) 1 calc R U P D 4
H45B H 0.3877 0.5726 0.8833 0.095 Uiso 0.407(3) 1 calc R U P D 4
Cl5A Cl 0.1837(6) 0.5515(3) 0.8267(3) 0.0795(11) Uiso 0.407(3) 1 d D . P D 4
Cl6A Cl 0.2365(6) 0.5498(2) 0.9658(3) 0.0795(11) Uiso 0.407(3) 1 d D . P D 4
C45B C 0.3478(16) 0.5410(11) 0.8830(6) 0.0692(9) Uiso 0.395(3) 1 d D . P E 5
H45C H 0.4314 0.5237 0.8649 0.083 Uiso 0.395(3) 1 calc R U P E 5
H45D H 0.3655 0.5813 0.8833 0.083 Uiso 0.395(3) 1 calc R U P E 5
Cl5B Cl 0.2279(5) 0.5317(2) 0.8208(3) 0.0692(9) Uiso 0.395(3) 1 d D . P E 5
Cl6B Cl 0.3460(5) 0.5235(2) 0.9630(2) 0.0692(9) Uiso 0.395(3) 1 d D . P E 5
C45C C 0.296(4) 0.4941(12) 0.9023(12) 0.083(2) Uiso 0.198(3) 1 d D . P F 6
H45E H 0.2681 0.4565 0.9162 0.100 Uiso 0.198(3) 1 calc R U P F 6
H45F H 0.3881 0.4926 0.8818 0.100 Uiso 0.198(3) 1 calc R U P F 6
Cl6C Cl 0.2909(15) 0.5415(6) 0.9717(6) 0.083(2) Uiso 0.198(3) 1 d D . P F 6
Cl5C Cl 0.1702(12) 0.5267(5) 0.8442(6) 0.083(2) Uiso 0.198(3) 1 d D . P F 6
C43 C 0.6164(4) 0.31289(17) 0.5865(2) 0.0264(8) Uani 1 1 d . . . . .
H43A H 0.6894 0.2921 0.5632 0.032 Uiso 1 1 calc R U . . .
H43B H 0.5788 0.3441 0.5591 0.032 Uiso 1 1 calc R U . . .
C42 C 0.6336(4) 0.32151(16) 0.6567(2) 0.0235(8) Uani 1 1 d . . . . .
H42 H 0.6150 0.3591 0.6757 0.028 Uiso 1 1 calc R U . . .
C41 C 0.6521(4) 0.27612(16) 0.7039(2) 0.0225(8) Uani 1 1 d . . . . .
H41A H 0.6440 0.2850 0.7533 0.027 Uiso 1 1 calc R U . . .
H41B H 0.7280 0.2503 0.6942 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5005(4) 0.18618(15) 0.79163(19) 0.0201(7) Uani 1 1 d . . . . .
C33 C 0.6175(4) 0.15377(16) 0.7834(2) 0.0245(8) Uani 1 1 d . . . . .
H33 H 0.6310 0.1344 0.7415 0.029 Uiso 1 1 calc R U . . .
C32 C 0.7136(4) 0.14995(17) 0.8364(2) 0.0293(9) Uani 1 1 d . . . . .
H32 H 0.7924 0.1276 0.8308 0.035 Uiso 1 1 calc R U . . .
C31 C 0.6961(4) 0.17842(18) 0.8976(2) 0.0319(9) Uani 1 1 d . . . . .
H31 H 0.7615 0.1748 0.9340 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5831(4) 0.21198(18) 0.9052(2) 0.0299(9) Uani 1 1 d . . . . .
H30 H 0.5718 0.2322 0.9466 0.036 Uiso 1 1 calc R U . . .
C29 C 0.4860(4) 0.21627(16) 0.85236(19) 0.0226(8) Uani 1 1 d . . . . .
H29 H 0.4092 0.2398 0.8576 0.027 Uiso 1 1 calc R U . . .
C22 C 0.3603(4) 0.12614(15) 0.6840(2) 0.0209(7) Uani 1 1 d . . . . .
C23 C 0.3027(4) 0.12142(17) 0.6178(2) 0.0263(8) Uani 1 1 d . . . . .
H23 H 0.2884 0.1536 0.5905 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2664(5) 0.06983(19) 0.5921(2) 0.0383(10) Uani 1 1 d . . . . .
H24 H 0.2263 0.0668 0.5474 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2885(5) 0.02266(19) 0.6316(3) 0.0423(11) Uani 1 1 d . . . . .
H25 H 0.2625 -0.0126 0.6141 0.051 Uiso 1 1 calc R U . . .
C26 C 0.3482(5) 0.02693(17) 0.6961(3) 0.0353(10) Uani 1 1 d . . . . .
H26 H 0.3662 -0.0055 0.7224 0.042 Uiso 1 1 calc R U . . .
C27 C 0.3818(4) 0.07844(16) 0.7228(2) 0.0269(8) Uani 1 1 d . . . . .
H27 H 0.4199 0.0812 0.7680 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3801(4) 0.34676(15) 0.78712(18) 0.0200(7) Uani 1 1 d . . . . .
C10 C 0.2857(4) 0.33707(15) 0.83845(19) 0.0231(8) Uani 1 1 d . . . . .
H10 H 0.1975 0.3235 0.8260 0.028 Uiso 1 1 calc R U . . .
C11 C 0.3169(5) 0.34667(18) 0.9072(2) 0.0304(9) Uani 1 1 d . . . . .
H11 H 0.2506 0.3394 0.9411 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4437(5) 0.36676(19) 0.9266(2) 0.0356(10) Uani 1 1 d . . . . .
H12 H 0.4661 0.3726 0.9738 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5378(4) 0.37828(19) 0.8764(2) 0.0337(10) Uani 1 1 d . . . . .
H13 H 0.6245 0.3931 0.8893 0.040 Uiso 1 1 calc R U . . .
C14 C 0.5075(4) 0.36850(16) 0.8077(2) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.5736 0.3766 0.7740 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3461(4) 0.39626(15) 0.6536(2) 0.0223(8) Uani 1 1 d . . . . .
C4 C 0.3474(4) 0.39750(17) 0.5818(2) 0.0253(8) Uani 1 1 d . . . . .
H4 H 0.3419 0.3640 0.5563 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3565(4) 0.44784(18) 0.5476(2) 0.0320(9) Uani 1 1 d . . . . .
H5 H 0.3577 0.4486 0.4988 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3638(4) 0.49657(18) 0.5839(2) 0.0341(10) Uani 1 1 d . . . . .
H6 H 0.3713 0.5308 0.5602 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3602(4) 0.49572(17) 0.6553(3) 0.0340(10) Uani 1 1 d . . . . .
H7 H 0.3643 0.5294 0.6804 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3507(4) 0.44577(16) 0.6900(2) 0.0275(8) Uani 1 1 d . . . . .
H8 H 0.3473 0.4454 0.7387 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1708(3) 0.16671(15) 0.80126(19) 0.0187(7) Uani 1 1 d . . . . .
C35 C 0.1042(4) 0.12052(15) 0.7740(2) 0.0218(7) Uani 1 1 d . . . . .
H35 H 0.0990 0.1154 0.7256 0.026 Uiso 1 1 calc R U . . .
C36 C 0.0452(4) 0.08197(15) 0.8173(2) 0.0237(8) Uani 1 1 d . . . . .
H36 H 0.0002 0.0506 0.7980 0.028 Uiso 1 1 calc R U . . .
C37 C 0.0509(4) 0.08852(16) 0.8882(2) 0.0244(8) Uani 1 1 d . . . . .
C38 C 0.1171(4) 0.13504(16) 0.9148(2) 0.0248(8) Uani 1 1 d . . . . .
H38 H 0.1223 0.1402 0.9632 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1757(4) 0.17405(16) 0.87191(19) 0.0224(8) Uani 1 1 d . . . . .
H39 H 0.2193 0.2058 0.8911 0.027 Uiso 1 1 calc R U . . .
C40 C -0.0149(5) 0.04737(18) 0.9348(2) 0.0344(10) Uani 1 1 d . . . . .
H40A H -0.1091 0.0588 0.9434 0.052 Uiso 1 1 calc R U . . .
H40B H 0.0366 0.0456 0.9784 0.052 Uiso 1 1 calc R U . . .
H40C H -0.0152 0.0108 0.9129 0.052 Uiso 1 1 calc R U . . .
C15 C 0.0679(4) 0.35483(15) 0.67756(19) 0.0203(7) Uani 1 1 d . . . . .
C20 C 0.0096(4) 0.35276(16) 0.6122(2) 0.0230(8) Uani 1 1 d . . . . .
H20 H 0.0422 0.3269 0.5796 0.028 Uiso 1 1 calc R U . . .
C19 C -0.0965(4) 0.38832(17) 0.5944(2) 0.0269(8) Uani 1 1 d . . . . .
H19 H -0.1364 0.3863 0.5495 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1455(4) 0.42689(16) 0.6409(2) 0.0283(9) Uani 1 1 d . . . . .
C17 C -0.0838(4) 0.42962(16) 0.7056(2) 0.0281(9) Uani 1 1 d . . . . .
H17 H -0.1143 0.4563 0.7377 0.034 Uiso 1 1 calc R U . . .
C16 C 0.0220(4) 0.39388(15) 0.7243(2) 0.0238(8) Uani 1 1 d . . . . .
H16 H 0.0629 0.3962 0.7689 0.029 Uiso 1 1 calc R U . . .
C21 C -0.2633(4) 0.46443(18) 0.6207(3) 0.0363(10) Uani 1 1 d . . . . .
H21A H -0.3498 0.4462 0.6314 0.054 Uiso 1 1 calc R U . . .
H21B H -0.2606 0.4722 0.5713 0.054 Uiso 1 1 calc R U . . .
H21C H -0.2558 0.4992 0.6464 0.054 Uiso 1 1 calc R U . . .
C1 C 0.0087(4) 0.21586(17) 0.6458(2) 0.0256(8) Uani 1 1 d . . . . .
H1A H -0.0631 0.2403 0.6274 0.038 Uiso 1 1 calc R U . . .
H1B H -0.0321 0.1811 0.6611 0.038 Uiso 1 1 calc R U . . .
H1C H 0.0750 0.2082 0.6099 0.038 Uiso 1 1 calc R U . . .
C2 C -0.0316(4) 0.26243(16) 0.7870(2) 0.0218(8) Uani 1 1 d . . . . .
H2A H 0.0156 0.2727 0.8301 0.033 Uiso 1 1 calc R U . . .
H2B H -0.0851 0.2287 0.7942 0.033 Uiso 1 1 calc R U . . .
H2C H -0.0928 0.2925 0.7726 0.033 Uiso 1 1 calc R U . . .
N2 N 0.2276(3) 0.20870(12) 0.75595(15) 0.0174(6) Uani 1 1 d . . . . .
N1 N 0.1698(3) 0.31364(12) 0.69724(15) 0.0172(6) Uani 1 1 d . . . . .
Si Si 0.09620(10) 0.24988(4) 0.71932(5) 0.01728(19) Uani 1 1 d . . . . .
P2 P 0.38063(9) 0.19572(4) 0.71971(5) 0.01679(18) Uani 1 1 d . . . . .
P1 P 0.33720(9) 0.32930(4) 0.69733(5) 0.01645(18) Uani 1 1 d . . . . .
Cl2 Cl 0.59116(9) 0.18650(4) 0.59433(5) 0.0267(2) Uani 1 1 d . . . . .
Cl1 Cl 0.30007(9) 0.25722(4) 0.55196(5) 0.02330(18) Uani 1 1 d . . . . .
Ir Ir 0.46487(2) 0.26243(2) 0.64797(2) 0.01664(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C44A Cl3A 1.725(11) . ?
C44A Cl4A 1.738(11) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44B Cl3B 1.749(10) . ?
C44B Cl4B 1.801(10) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C44C Cl3C 1.740(14) . ?
C44C Cl4C 1.743(14) . ?
C44C H44E 0.9900 . ?
C44C H44F 0.9900 . ?
C45A Cl6A 1.718(13) . ?
C45A Cl5A 1.771(13) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45B Cl6B 1.614(12) . ?
C45B Cl5B 1.684(12) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45C Cl6C 1.773(16) . ?
C45C Cl5C 1.835(16) . ?
C45C H45E 0.9900 . ?
C45C H45F 0.9900 . ?
C43 C42 1.388(6) . ?
C43 Ir 2.277(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C42 C41 1.440(5) . ?
C42 Ir 2.188(4) . ?
C42 H42 1.0000 . ?
C41 Ir 2.138(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C28 C29 1.397(5) . ?
C28 C33 1.399(5) . ?
C28 P2 1.823(4) . ?
C33 C32 1.385(6) . ?
C33 H33 0.9500 . ?
C32 C31 1.388(6) . ?
C32 H32 0.9500 . ?
C31 C30 1.381(6) . ?
C31 H31 0.9500 . ?
C30 C29 1.390(5) . ?
C30 H30 0.9500 . ?
C29 H29 0.9500 . ?
C22 C27 1.392(5) . ?
C22 C23 1.399(6) . ?
C22 P2 1.830(4) . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C9 C10 1.393(5) . ?
C9 C14 1.403(5) . ?
C9 P1 1.838(4) . ?
C10 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C3 C8 1.390(6) . ?
C3 C4 1.398(6) . ?
C3 P1 1.831(4) . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C34 C39 1.385(5) . ?
C34 C35 1.392(5) . ?
C34 N2 1.461(4) . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(6) . ?
C37 C40 1.500(5) . ?
C38 C39 1.390(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C15 C20 1.384(5) . ?
C15 C16 1.391(5) . ?
C15 N1 1.455(4) . ?
C20 C19 1.386(5) . ?
C20 H20 0.9500 . ?
C19 C18 1.391(6) . ?
C19 H19 0.9500 . ?
C18 C17 1.388(6) . ?
C18 C21 1.513(5) . ?
C17 C16 1.392(5) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C1 Si 1.846(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 Si 1.859(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 P2 1.697(3) . ?
N2 Si 1.765(3) . ?
N1 P1 1.681(3) . ?
N1 Si 1.758(3) . ?
P2 Ir 2.2959(9) . ?
P1 Ir 2.2676(9) . ?
Cl2 Ir 2.4566(9) . ?
Cl1 Ir 2.4469(9) . ?

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
Cl3A C44A Cl4A 119.1(8) . . ?
Cl3A C44A H44A 107.5 . . ?
Cl4A C44A H44A 107.5 . . ?
Cl3A C44A H44B 107.5 . . ?
Cl4A C44A H44B 107.5 . . ?
H44A C44A H44B 107.0 . . ?
Cl3B C44B Cl4B 106.6(6) . . ?
Cl3B C44B H44C 110.4 . . ?
Cl4B C44B H44C 110.4 . . ?
Cl3B C44B H44D 110.4 . . ?
Cl4B C44B H44D 110.4 . . ?
H44C C44B H44D 108.6 . . ?
Cl3C C44C Cl4C 121.7(14) . . ?
Cl3C C44C H44E 106.9 . . ?
Cl4C C44C H44E 106.9 . . ?
Cl3C C44C H44F 106.9 . . ?
Cl4C C44C H44F 106.9 . . ?
H44E C44C H44F 106.7 . . ?
Cl6A C45A Cl5A 103.7(9) . . ?
Cl6A C45A H45A 111.0 . . ?
Cl5A C45A H45A 111.0 . . ?
Cl6A C45A H45B 111.0 . . ?
Cl5A C45A H45B 111.0 . . ?
H45A C45A H45B 109.0 . . ?
Cl6B C45B Cl5B 129.6(12) . . ?
Cl6B C45B H45C 104.9 . . ?
Cl5B C45B H45C 104.9 . . ?
Cl6B C45B H45D 104.9 . . ?
Cl5B C45B H45D 104.9 . . ?
H45C C45B H45D 105.8 . . ?
Cl6C C45C Cl5C 99.3(11) . . ?
Cl6C C45C H45E 111.9 . . ?
Cl5C C45C H45E 111.9 . . ?
Cl6C C45C H45F 111.9 . . ?
Cl5C C45C H45F 111.9 . . ?
H45E C45C H45F 109.6 . . ?
C42 C43 Ir 68.4(2) . . ?
C42 C43 H43A 116.8 . . ?
Ir C43 H43A 116.8 . . ?
C42 C43 H43B 116.8 . . ?
Ir C43 H43B 116.8 . . ?
H43A C43 H43B 113.8 . . ?
C43 C42 C41 121.6(4) . . ?
C43 C42 Ir 75.4(2) . . ?
C41 C42 Ir 68.7(2) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
Ir C42 H42 118.7 . . ?
C42 C41 Ir 72.4(2) . . ?
C42 C41 H41A 116.3 . . ?
Ir C41 H41A 116.3 . . ?
C42 C41 H41B 116.3 . . ?
Ir C41 H41B 116.3 . . ?
H41A C41 H41B 113.3 . . ?
C29 C28 C33 119.0(3) . . ?
C29 C28 P2 120.6(3) . . ?
C33 C28 P2 119.9(3) . . ?
C32 C33 C28 119.8(4) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
C33 C32 C31 120.8(4) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C30 C31 C32 119.7(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C30 C29 120.1(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C27 C22 C23 119.0(4) . . ?
C27 C22 P2 122.8(3) . . ?
C23 C22 P2 117.6(3) . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.1(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
C10 C9 C14 117.2(3) . . ?
C10 C9 P1 120.0(3) . . ?
C14 C9 P1 122.8(3) . . ?
C11 C10 C9 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C8 C3 C4 119.2(4) . . ?
C8 C3 P1 121.8(3) . . ?
C4 C3 P1 119.0(3) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C39 C34 C35 119.2(3) . . ?
C39 C34 N2 120.2(3) . . ?
C35 C34 N2 120.6(3) . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.1(4) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.1(3) . . ?
C36 C37 C40 121.0(4) . . ?
C38 C37 C40 120.9(4) . . ?
C39 C38 C37 121.3(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C34 C39 C38 120.1(4) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C15 C16 119.5(3) . . ?
C20 C15 N1 119.0(3) . . ?
C16 C15 N1 121.4(3) . . ?
C15 C20 C19 120.1(4) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C17 C18 C19 118.2(4) . . ?
C17 C18 C21 121.5(4) . . ?
C19 C18 C21 120.3(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si C1 H1A 109.5 . . ?
Si C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si C2 H2A 109.5 . . ?
Si C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C34 N2 P2 118.1(2) . . ?
C34 N2 Si 110.7(2) . . ?
P2 N2 Si 125.34(17) . . ?
C15 N1 P1 120.6(2) . . ?
C15 N1 Si 112.5(2) . . ?
P1 N1 Si 126.94(18) . . ?
N1 Si N2 107.12(14) . . ?
N1 Si C1 112.79(16) . . ?
N2 Si C1 112.62(17) . . ?
N1 Si C2 108.34(16) . . ?
N2 Si C2 107.50(16) . . ?
C1 Si C2 108.27(18) . . ?
N2 P2 C28 105.35(16) . . ?
N2 P2 C22 103.74(16) . . ?
C28 P2 C22 103.82(17) . . ?
N2 P2 Ir 116.91(11) . . ?
C28 P2 Ir 108.79(12) . . ?
C22 P2 Ir 116.90(12) . . ?
N1 P1 C3 104.70(16) . . ?
N1 P1 C9 104.92(16) . . ?
C3 P1 C9 103.06(17) . . ?
N1 P1 Ir 112.56(11) . . ?
C3 P1 Ir 113.72(13) . . ?
C9 P1 Ir 116.65(12) . . ?
C41 Ir C42 38.86(14) . . ?
C41 Ir P1 98.50(11) . . ?
C42 Ir P1 85.57(11) . . ?
C41 Ir C43 67.91(14) . . ?
C42 Ir C43 36.16(14) . . ?
P1 Ir C43 102.12(11) . . ?
C41 Ir P2 96.52(10) . . ?
C42 Ir P2 133.69(10) . . ?
P1 Ir P2 92.08(3) . . ?
C43 Ir P2 160.13(11) . . ?
C41 Ir Cl1 160.35(10) . . ?
C42 Ir Cl1 125.33(10) . . ?
P1 Ir Cl1 89.97(3) . . ?
C43 Ir Cl1 93.04(10) . . ?
P2 Ir Cl1 100.88(3) . . ?
C41 Ir Cl2 84.18(11) . . ?
C42 Ir Cl2 97.80(11) . . ?
P1 Ir Cl2 176.63(3) . . ?
C43 Ir Cl2 80.76(11) . . ?
P2 Ir Cl2 85.57(3) . . ?
Cl1 Ir Cl2 88.10(3) . . ?

_refine_diff_density_max         2.050
_refine_diff_density_min         -1.461
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_7aPF6_vpx166d
_database_code_depnum_ccdc_archive 'CCDC 2282658'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-09-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C80 H78 I3 Ir2 N4 P4 Si2, C H2 Cl2, C6 H14, P F6'
_chemical_formula_sum            'C87 H94 Cl2 F6 I3 Ir2 N4 P5 Si2'
_chemical_formula_weight         2356.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   21.602(9)
_cell_length_b                   18.519(8)
_cell_length_c                   22.985(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.342(8)
_cell_angle_gamma                90
_cell_volume                     8908(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.227
_cell_measurement_theta_max      29.214

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.260
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2500
_exptl_absorpt_correction_T_max  0.3444
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_reflns_number            60741
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.158
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15721
_reflns_number_gt                12764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_refine_special_details          
;
 After refining the dinuclear moiety, significant residual electron density
 was observed in the Fourier difference map reasonably as a consequence
 of disordered PF6- anions. Nevertheless, it could not be
 included in the model as disordered hexafluorophosphate anion. Therefore
 the data were treated using the program SQUEEZE (Platon). Four accessible
 voids (4x274 ang^3 per unit cell) were found and 274 residual electrons were
 calculated per unit cell. On these bases four hexafluorophosphate anions
 (70 electrons per anion) should be present in the cell. These anions have
 been included in the chemical formula, F000 and density. 
 Results of the SQUEEZE calculations are included at the end of this cif file.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0326P)²+23.6143P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15721
_refine_ls_number_parameters     913
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2075(2) 0.0738(3) 0.0268(2) 0.0192(11) Uani 1 1 d . . . . .
H1A H 0.2072 0.0417 0.0612 0.023 Uiso 1 1 calc R U . . .
H1B H 0.1896 0.0476 -0.0112 0.023 Uiso 1 1 calc R U . . .
C2 C 0.3555(2) 0.0467(3) 0.0268(2) 0.0258(12) Uani 1 1 d . . . . .
H2A H 0.3439 0.0182 -0.0103 0.039 Uiso 1 1 calc R U . . .
H2B H 0.3642 0.0143 0.0615 0.039 Uiso 1 1 calc R U . . .
H2C H 0.3938 0.0754 0.0272 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2373(2) 0.1709(3) 0.1846(2) 0.0185(11) Uani 1 1 d . . . . .
C4 C 0.2254(2) 0.0975(3) 0.1924(2) 0.0228(12) Uani 1 1 d . . . . .
H4 H 0.2190 0.0656 0.1591 0.027 Uiso 1 1 calc R U . . .
C5 C 0.2228(2) 0.0709(3) 0.2486(2) 0.0266(13) Uani 1 1 d . . . . .
H5 H 0.2142 0.0213 0.2535 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2330(3) 0.1179(3) 0.2974(2) 0.0298(14) Uani 1 1 d . . . . .
H6 H 0.2311 0.1004 0.3358 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2458(3) 0.1898(3) 0.2901(2) 0.0286(13) Uani 1 1 d . . . . .
H7 H 0.2530 0.2214 0.3236 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2482(2) 0.2164(3) 0.2343(2) 0.0225(12) Uani 1 1 d . . . . .
H8 H 0.2574 0.2660 0.2300 0.027 Uiso 1 1 calc R U . . .
C9 C 0.2621(3) 0.2948(3) 0.1193(2) 0.0223(12) Uani 1 1 d . . . . .
C10 C 0.3154(3) 0.3225(3) 0.1030(2) 0.0218(12) Uani 1 1 d . . . . .
H10 H 0.3435 0.2907 0.0895 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3276(3) 0.3958(3) 0.1062(2) 0.0311(14) Uani 1 1 d . . . . .
H11 H 0.3636 0.4143 0.0943 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2879(3) 0.4419(3) 0.1265(2) 0.0344(15) Uani 1 1 d . . . . .
H12 H 0.2969 0.4922 0.1288 0.041 Uiso 1 1 calc R U . . .
C13 C 0.2351(3) 0.4160(3) 0.1437(3) 0.0330(14) Uani 1 1 d . . . . .
H13 H 0.2083 0.4482 0.1586 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2215(3) 0.3428(3) 0.1392(2) 0.0244(12) Uani 1 1 d . . . . .
H14 H 0.1844 0.3251 0.1496 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3697(2) 0.1544(3) 0.1396(2) 0.0196(11) Uani 1 1 d . . . . .
C16 C 0.3806(3) 0.1213(3) 0.1955(2) 0.0266(13) Uani 1 1 d . . . . .
H16 H 0.3458 0.1017 0.2086 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4423(3) 0.1165(3) 0.2325(3) 0.0334(14) Uani 1 1 d . . . . .
H17 H 0.4487 0.0933 0.2703 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4942(3) 0.1445(3) 0.2155(3) 0.0308(14) Uani 1 1 d . . . . .
C19 C 0.4827(3) 0.1778(3) 0.1598(3) 0.0348(15) Uani 1 1 d . . . . .
H19 H 0.5176 0.1978 0.1469 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4217(3) 0.1826(3) 0.1223(3) 0.0284(13) Uani 1 1 d . . . . .
H20 H 0.4156 0.2055 0.0843 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5616(3) 0.1369(4) 0.2555(3) 0.0479(18) Uani 1 1 d . . . . .
H21A H 0.5608 0.1450 0.2974 0.072 Uiso 1 1 calc R U . . .
H21B H 0.5896 0.1727 0.2436 0.072 Uiso 1 1 calc R U . . .
H21C H 0.5777 0.0883 0.2511 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1589(3) 0.1668(3) -0.1169(2) 0.0228(12) Uani 1 1 d . . . . .
C23 C 0.1728(3) 0.0967(3) -0.1315(2) 0.0260(13) Uani 1 1 d . . . . .
H23 H 0.2077 0.0714 -0.1065 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1353(3) 0.0639(4) -0.1828(3) 0.0356(15) Uani 1 1 d . . . . .
H24 H 0.1447 0.0162 -0.1931 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0848(3) 0.1007(4) -0.2184(3) 0.0411(17) Uani 1 1 d . . . . .
H25 H 0.0593 0.0778 -0.2532 0.049 Uiso 1 1 calc R U . . .
C26 C 0.0702(3) 0.1703(4) -0.2048(2) 0.0341(15) Uani 1 1 d . . . . .
H26 H 0.0351 0.1951 -0.2299 0.041 Uiso 1 1 calc R U . . .
C27 C 0.1078(3) 0.2036(3) -0.1535(2) 0.0258(12) Uani 1 1 d . . . . .
H27 H 0.0984 0.2515 -0.1436 0.031 Uiso 1 1 calc R U . . .
C28 C 0.2104(2) 0.3000(3) -0.0652(2) 0.0219(12) Uani 1 1 d . . . . .
C29 C 0.2096(3) 0.3572(3) -0.0262(2) 0.0243(12) Uani 1 1 d . . . . .
H29 H 0.1995 0.3485 0.0111 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2234(3) 0.4264(3) -0.0411(3) 0.0319(14) Uani 1 1 d . . . . .
H30 H 0.2232 0.4647 -0.0137 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2374(3) 0.4409(3) -0.0955(3) 0.0372(15) Uani 1 1 d . . . . .
H31 H 0.2467 0.4888 -0.1054 0.045 Uiso 1 1 calc R U . . .
C32 C 0.2378(3) 0.3849(3) -0.1353(3) 0.0335(14) Uani 1 1 d . . . . .
H32 H 0.2475 0.3941 -0.1727 0.040 Uiso 1 1 calc R U . . .
C33 C 0.2240(3) 0.3158(3) -0.1205(2) 0.0252(12) Uani 1 1 d . . . . .
H33 H 0.2237 0.2778 -0.1484 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3230(2) 0.1936(3) -0.0599(2) 0.0238(12) Uani 1 1 d . . . . .
C35 C 0.3315(3) 0.1565(3) -0.1096(2) 0.0310(14) Uani 1 1 d . . . . .
H35 H 0.3079 0.1137 -0.1228 0.037 Uiso 1 1 calc R U . . .
C36 C 0.3752(3) 0.1826(4) -0.1399(3) 0.0391(16) Uani 1 1 d . . . . .
H36 H 0.3806 0.1571 -0.1742 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4111(3) 0.2440(3) -0.1223(3) 0.0328(14) Uani 1 1 d . . . . .
C38 C 0.4020(3) 0.2800(3) -0.0722(3) 0.0323(14) Uani 1 1 d . . . . .
H38 H 0.4262 0.3222 -0.0587 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3585(3) 0.2557(3) -0.0415(2) 0.0277(13) Uani 1 1 d . . . . .
H39 H 0.3528 0.2818 -0.0076 0.033 Uiso 1 1 calc R U . . .
C40 C 0.4577(3) 0.2720(4) -0.1565(3) 0.0519(19) Uani 1 1 d . . . . .
H40A H 0.4665 0.2340 -0.1830 0.078 Uiso 1 1 calc R U . . .
H40B H 0.4976 0.2862 -0.1280 0.078 Uiso 1 1 calc R U . . .
H40C H 0.4392 0.3140 -0.1806 0.078 Uiso 1 1 calc R U . . .
C41 C -0.0738(2) 0.0884(3) 0.0354(2) 0.0177(11) Uani 1 1 d . . . . .
H41A H -0.0776 0.0540 0.0017 0.021 Uiso 1 1 calc R U . . .
H41B H -0.0570 0.0629 0.0739 0.021 Uiso 1 1 calc R U . . .
C42 C -0.2242(2) 0.0899(3) 0.0427(2) 0.0225(12) Uani 1 1 d . . . . .
H42A H -0.2139 0.0593 0.0786 0.034 Uiso 1 1 calc R U . . .
H42B H -0.2426 0.0601 0.0074 0.034 Uiso 1 1 calc R U . . .
H42C H -0.2551 0.1269 0.0471 0.034 Uiso 1 1 calc R U . . .
C43 C -0.0111(3) 0.1951(3) 0.1753(2) 0.0251(12) Uani 1 1 d . . . . .
C44 C 0.0405(3) 0.2331(4) 0.2093(2) 0.0345(15) Uani 1 1 d . . . . .
H44 H 0.0503 0.2798 0.1969 0.041 Uiso 1 1 calc R U . . .
C45 C 0.0779(3) 0.2026(5) 0.2614(3) 0.050(2) Uani 1 1 d . . . . .
H45 H 0.1137 0.2284 0.2845 0.061 Uiso 1 1 calc R U . . .
C46 C 0.0635(3) 0.1351(5) 0.2802(3) 0.055(2) Uani 1 1 d . . . . .
H46 H 0.0889 0.1148 0.3162 0.066 Uiso 1 1 calc R U . . .
C47 C 0.0124(3) 0.0977(4) 0.2467(3) 0.0440(18) Uani 1 1 d . . . . .
H47 H 0.0026 0.0513 0.2596 0.053 Uiso 1 1 calc R U . . .
C48 C -0.0251(3) 0.1270(3) 0.1942(2) 0.0308(14) Uani 1 1 d . . . . .
H48 H -0.0603 0.1005 0.1711 0.037 Uiso 1 1 calc R U . . .
C49 C -0.0587(2) 0.3256(3) 0.1153(2) 0.0233(12) Uani 1 1 d . . . . .
C50 C -0.0706(3) 0.3491(3) 0.1696(3) 0.0303(13) Uani 1 1 d . . . . .
H50 H -0.0723 0.3148 0.1999 0.036 Uiso 1 1 calc R U . . .
C51 C -0.0797(3) 0.4212(3) 0.1795(3) 0.0373(15) Uani 1 1 d . . . . .
H51 H -0.0878 0.4363 0.2164 0.045 Uiso 1 1 calc R U . . .
C52 C -0.0772(3) 0.4719(3) 0.1358(3) 0.0374(15) Uani 1 1 d . . . . .
H52 H -0.0838 0.5216 0.1425 0.045 Uiso 1 1 calc R U . . .
C53 C -0.0651(3) 0.4493(3) 0.0821(3) 0.0315(14) Uani 1 1 d . . . . .
H53 H -0.0632 0.4838 0.0520 0.038 Uiso 1 1 calc R U . . .
C54 C -0.0556(2) 0.3762(3) 0.0720(2) 0.0242(12) Uani 1 1 d . . . . .
H54 H -0.0470 0.3613 0.0353 0.029 Uiso 1 1 calc R U . . .
C55 C -0.1735(2) 0.2267(3) 0.1239(2) 0.0205(11) Uani 1 1 d . . . . .
C56 C -0.2143(3) 0.2821(3) 0.0996(2) 0.0295(13) Uani 1 1 d . . . . .
H56 H -0.2140 0.3011 0.0613 0.035 Uiso 1 1 calc R U . . .
C57 C -0.2558(3) 0.3103(4) 0.1314(3) 0.0364(15) Uani 1 1 d . . . . .
H57 H -0.2836 0.3486 0.1142 0.044 Uiso 1 1 calc R U . . .
C58 C -0.2579(3) 0.2841(3) 0.1873(3) 0.0343(14) Uani 1 1 d . . . . .
C59 C -0.2165(3) 0.2281(4) 0.2104(3) 0.0356(15) Uani 1 1 d . . . . .
H59 H -0.2168 0.2090 0.2487 0.043 Uiso 1 1 calc R U . . .
C60 C -0.1746(3) 0.1989(3) 0.1797(2) 0.0281(13) Uani 1 1 d . . . . .
H60 H -0.1471 0.1603 0.1967 0.034 Uiso 1 1 calc R U . . .
C61 C -0.3042(3) 0.3132(4) 0.2205(3) 0.0510(19) Uani 1 1 d . . . . .
H61A H -0.3356 0.2759 0.2228 0.076 Uiso 1 1 calc R U . . .
H61B H -0.3261 0.3554 0.1992 0.076 Uiso 1 1 calc R U . . .
H61C H -0.2810 0.3273 0.2611 0.076 Uiso 1 1 calc R U . . .
C62 C -0.0981(2) 0.1723(3) -0.1269(2) 0.0193(11) Uani 1 1 d . . . . .
C63 C -0.1063(2) 0.2147(3) -0.1783(2) 0.0202(11) Uani 1 1 d . . . . .
H63 H -0.1133 0.2652 -0.1761 0.024 Uiso 1 1 calc R U . . .
C64 C -0.1043(3) 0.1834(3) -0.2333(2) 0.0256(13) Uani 1 1 d . . . . .
H64 H -0.1094 0.2126 -0.2681 0.031 Uiso 1 1 calc R U . . .
C65 C -0.0948(2) 0.1097(3) -0.2369(2) 0.0231(12) Uani 1 1 d . . . . .
H65 H -0.0931 0.0884 -0.2741 0.028 Uiso 1 1 calc R U . . .
C66 C -0.0878(2) 0.0675(3) -0.1865(2) 0.0219(12) Uani 1 1 d . . . . .
H66 H -0.0817 0.0169 -0.1892 0.026 Uiso 1 1 calc R U . . .
C67 C -0.0895(2) 0.0977(3) -0.1320(2) 0.0188(11) Uani 1 1 d . . . . .
H67 H -0.0847 0.0678 -0.0976 0.023 Uiso 1 1 calc R U . . .
C68 C -0.1110(2) 0.3061(3) -0.0681(2) 0.0198(11) Uani 1 1 d . . . . .
C69 C -0.0637(3) 0.3441(3) -0.0870(2) 0.0227(12) Uani 1 1 d . . . . .
H69 H -0.0293 0.3186 -0.0965 0.027 Uiso 1 1 calc R U . . .
C70 C -0.0664(3) 0.4183(3) -0.0919(2) 0.0289(13) Uani 1 1 d . . . . .
H70 H -0.0337 0.4439 -0.1043 0.035 Uiso 1 1 calc R U . . .
C71 C -0.1169(3) 0.4555(3) -0.0787(3) 0.0346(15) Uani 1 1 d . . . . .
H71 H -0.1187 0.5066 -0.0818 0.042 Uiso 1 1 calc R U . . .
C72 C -0.1644(3) 0.4187(3) -0.0610(2) 0.0308(14) Uani 1 1 d . . . . .
H72 H -0.1991 0.4444 -0.0524 0.037 Uiso 1 1 calc R U . . .
C73 C -0.1617(3) 0.3440(3) -0.0557(2) 0.0221(12) Uani 1 1 d . . . . .
H73 H -0.1946 0.3187 -0.0435 0.027 Uiso 1 1 calc R U . . .
C74 C -0.2285(2) 0.1642(3) -0.0794(2) 0.0202(11) Uani 1 1 d . . . . .
C75 C -0.2378(3) 0.1084(3) -0.1210(2) 0.0258(12) Uani 1 1 d . . . . .
H75 H -0.2021 0.0819 -0.1268 0.031 Uiso 1 1 calc R U . . .
C76 C -0.2991(3) 0.0910(3) -0.1545(3) 0.0319(14) Uani 1 1 d . . . . .
H76 H -0.3044 0.0532 -0.1833 0.038 Uiso 1 1 calc R U . . .
C77 C -0.3528(3) 0.1278(3) -0.1469(3) 0.0306(13) Uani 1 1 d . . . . .
C78 C -0.3428(3) 0.1841(3) -0.1061(3) 0.0300(13) Uani 1 1 d . . . . .
H78 H -0.3784 0.2110 -0.1008 0.036 Uiso 1 1 calc R U . . .
C79 C -0.2819(2) 0.2024(3) -0.0728(2) 0.0241(12) Uani 1 1 d . . . . .
H79 H -0.2767 0.2414 -0.0452 0.029 Uiso 1 1 calc R U . . .
C80 C -0.4192(3) 0.1051(4) -0.1814(3) 0.0433(17) Uani 1 1 d . . . . .
H80A H -0.4489 0.1454 -0.1826 0.065 Uiso 1 1 calc R U . . .
H80B H -0.4331 0.0637 -0.1613 0.065 Uiso 1 1 calc R U . . .
H80C H -0.4184 0.0917 -0.2224 0.065 Uiso 1 1 calc R U . . .
C81 C 0.4742(6) 0.5429(7) 0.9105(5) 0.132(5) Uani 1 1 d . . . . .
H81A H 0.4581 0.5529 0.9465 0.158 Uiso 1 1 calc R U . . .
H81B H 0.5128 0.5123 0.9233 0.158 Uiso 1 1 calc R U . . .
C82 C 0.5317(5) 0.1422(6) 0.9934(5) 0.095(3) Uiso 1 1 d D . . . .
H82A H 0.4916 0.1271 0.9656 0.143 Uiso 1 1 calc R U . . .
H82B H 0.5264 0.1906 1.0087 0.143 Uiso 1 1 calc R U . . .
H82C H 0.5659 0.1431 0.9723 0.143 Uiso 1 1 calc R U . . .
C83 C 0.5499(7) 0.0863(9) 1.0485(7) 0.182(7) Uiso 1 1 d D . . . .
H83A H 0.5547 0.0373 1.0331 0.219 Uiso 1 1 calc R U . . .
H83B H 0.5151 0.0849 1.0696 0.219 Uiso 1 1 calc R U . . .
C84 C 0.6199(6) 0.1118(7) 1.0979(6) 0.140(5) Uiso 1 1 d D . . . .
H84A H 0.6158 0.1570 1.1195 0.168 Uiso 1 1 calc R U . . .
H84B H 0.6562 0.1152 1.0788 0.168 Uiso 1 1 calc R U . . .
C85 C 0.6233(6) 0.0342(7) 1.1429(6) 0.136(5) Uiso 1 1 d D . . . .
H85A H 0.5900 0.0344 1.1659 0.163 Uiso 1 1 calc R U . . .
H85B H 0.6204 -0.0110 1.1194 0.163 Uiso 1 1 calc R U . . .
C86 C 0.6956(7) 0.0475(9) 1.1864(7) 0.178(7) Uiso 1 1 d D . . . .
H86A H 0.7280 0.0438 1.1628 0.214 Uiso 1 1 calc R U . . .
H86B H 0.6986 0.0961 1.2050 0.214 Uiso 1 1 calc R U . . .
C87 C 0.7063(7) -0.0108(8) 1.2345(6) 0.157(6) Uiso 1 1 d D . . . .
H87A H 0.7489 -0.0050 1.2616 0.235 Uiso 1 1 calc R U . . .
H87B H 0.6739 -0.0065 1.2575 0.235 Uiso 1 1 calc R U . . .
H87C H 0.7031 -0.0585 1.2155 0.235 Uiso 1 1 calc R U . . .
N1 N 0.3068(2) 0.1555(2) 0.09857(18) 0.0190(9) Uani 1 1 d . . . . .
N2 N 0.2753(2) 0.1700(2) -0.02913(18) 0.0196(9) Uani 1 1 d . . . . .
N3 N -0.12983(19) 0.1978(2) 0.09087(18) 0.0198(9) Uani 1 1 d . . . . .
N4 N -0.1670(2) 0.1765(2) -0.03788(18) 0.0193(9) Uani 1 1 d . . . . .
P1 P 0.24237(6) 0.20001(7) 0.10998(6) 0.0171(3) Uani 1 1 d . . . . .
P2 P 0.20158(6) 0.20652(7) -0.04486(6) 0.0180(3) Uani 1 1 d . . . . .
P3 P -0.05475(6) 0.22865(7) 0.10183(6) 0.0182(3) Uani 1 1 d . . . . .
P4 P -0.10038(6) 0.21000(7) -0.05346(6) 0.0161(3) Uani 1 1 d . . . . .
Cl1 Cl 0.49555(15) 0.62419(19) 0.88266(13) 0.1124(10) Uani 1 1 d . . . . .
Cl2 Cl 0.4144(2) 0.49391(19) 0.85705(16) 0.1365(13) Uani 1 1 d . . . . .
I1 I 0.08643(2) 0.11974(2) 0.10567(2) 0.01860(8) Uani 1 1 d . . . . .
I2 I 0.07507(2) 0.28904(2) 0.02814(2) 0.01875(8) Uani 1 1 d . . . . .
I3 I 0.05024(2) 0.11847(2) -0.04776(2) 0.01763(8) Uani 1 1 d . . . . .
Ir1 Ir 0.15686(2) 0.17167(2) 0.03123(2) 0.01526(5) Uani 1 1 d . . . . .
Ir2 Ir -0.01602(2) 0.18016(2) 0.02633(2) 0.01494(5) Uani 1 1 d . . . . .
Si1 Si 0.28838(7) 0.10812(8) 0.03031(6) 0.0183(3) Uani 1 1 d . . . . .
Si2 Si -0.15027(7) 0.13405(8) 0.03299(6) 0.0171(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si1 1.842(5) . ?
C1 Ir1 2.132(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si1 1.860(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.392(7) . ?
C3 C4 1.404(7) . ?
C3 P1 1.827(5) . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.395(7) . ?
C9 C14 1.403(7) . ?
C9 P1 1.806(5) . ?
C10 C11 1.382(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.385(7) . ?
C15 C16 1.391(7) . ?
C15 N1 1.448(6) . ?
C16 C17 1.394(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(8) . ?
C18 C21 1.523(8) . ?
C19 C20 1.387(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.389(8) . ?
C22 C23 1.391(8) . ?
C22 P2 1.838(5) . ?
C23 C24 1.394(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(7) . ?
C28 C33 1.405(7) . ?
C28 P2 1.815(5) . ?
C29 C30 1.378(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.375(8) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.384(8) . ?
C34 C39 1.389(8) . ?
C34 N2 1.455(6) . ?
C35 C36 1.391(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.378(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(8) . ?
C37 C40 1.516(8) . ?
C38 C39 1.384(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si2 1.845(5) . ?
C41 Ir2 2.149(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 Si2 1.856(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.385(8) . ?
C43 C48 1.392(8) . ?
C43 P3 1.826(5) . ?
C44 C45 1.389(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.366(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.380(8) . ?
C49 C50 1.404(7) . ?
C49 P3 1.828(5) . ?
C50 C51 1.377(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.397(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.378(8) . ?
C55 C60 1.387(7) . ?
C55 N3 1.452(6) . ?
C56 C57 1.391(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(8) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(9) . ?
C58 C61 1.500(8) . ?
C59 C60 1.387(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.392(7) . ?
C62 C67 1.402(7) . ?
C62 P4 1.839(5) . ?
C63 C64 1.402(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.386(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.374(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(7) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C73 1.388(7) . ?
C68 C69 1.396(7) . ?
C68 P4 1.815(5) . ?
C69 C70 1.379(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.386(8) . ?
C70 H70 0.9500 . ?
C71 C72 1.374(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.389(8) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.389(7) . ?
C74 C79 1.394(7) . ?
C74 N4 1.449(6) . ?
C75 C76 1.396(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.393(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.382(8) . ?
C77 C80 1.516(8) . ?
C78 C79 1.389(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 Cl1 1.742(13) . ?
C81 Cl2 1.794(12) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.608(14) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.716(14) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.763(13) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.652(14) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.522(15) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
N1 P1 1.693(4) . ?
N1 Si1 1.756(4) . ?
N2 P2 1.685(4) . ?
N2 Si1 1.751(4) . ?
N3 P3 1.678(4) . ?
N3 Si2 1.752(4) . ?
N4 P4 1.684(4) . ?
N4 Si2 1.764(4) . ?
P1 Ir1 2.3037(15) . ?
P2 Ir1 2.2902(15) . ?
P3 Ir2 2.2886(14) . ?
P4 Ir2 2.3095(15) . ?
I1 Ir1 2.7308(8) . ?
I1 Ir2 2.7342(8) . ?
I2 Ir1 2.7909(9) . ?
I2 Ir2 2.8105(9) . ?
I3 Ir2 2.7316(8) . ?
I3 Ir1 2.7386(9) . ?
Ir1 Ir2 3.7116(16) . ?

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
Si1 C1 Ir1 101.4(2) . . ?
Si1 C1 H1A 111.5 . . ?
Ir1 C1 H1A 111.5 . . ?
Si1 C1 H1B 111.5 . . ?
Ir1 C1 H1B 111.5 . . ?
H1A C1 H1B 109.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C8 C3 C4 118.7(5) . . ?
C8 C3 P1 123.8(4) . . ?
C4 C3 P1 117.4(4) . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C10 C9 C14 118.6(5) . . ?
C10 C9 P1 120.8(4) . . ?
C14 C9 P1 120.4(4) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.8(6) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 117.9(5) . . ?
C20 C15 N1 120.3(5) . . ?
C16 C15 N1 121.7(5) . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 117.2(5) . . ?
C17 C18 C21 121.2(5) . . ?
C19 C18 C21 121.6(6) . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C15 C20 C19 120.8(5) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 120.0(5) . . ?
C27 C22 P2 119.6(4) . . ?
C23 C22 P2 120.0(4) . . ?
C22 C23 C24 119.7(6) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.4(6) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C27 119.0(6) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C22 C27 C26 120.1(6) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C33 117.6(5) . . ?
C29 C28 P2 122.8(4) . . ?
C33 C28 P2 119.4(4) . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 121.0(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C30 C31 C32 119.4(6) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C28 121.7(5) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C35 C34 C39 119.1(5) . . ?
C35 C34 N2 120.5(5) . . ?
C39 C34 N2 120.4(5) . . ?
C34 C35 C36 119.1(6) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 122.7(6) . . ?
C37 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C36 C37 C38 117.2(5) . . ?
C36 C37 C40 121.8(6) . . ?
C38 C37 C40 121.0(6) . . ?
C39 C38 C37 121.4(6) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si2 C41 Ir2 99.9(2) . . ?
Si2 C41 H41A 111.8 . . ?
Ir2 C41 H41A 111.8 . . ?
Si2 C41 H41B 111.8 . . ?
Ir2 C41 H41B 111.8 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 119.4(5) . . ?
C44 C43 P3 120.5(5) . . ?
C48 C43 P3 119.7(4) . . ?
C43 C44 C45 119.7(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.6(7) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C47 C46 C45 119.7(6) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.5(7) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.1(6) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C54 C49 C50 118.8(5) . . ?
C54 C49 P3 122.2(4) . . ?
C50 C49 P3 118.8(4) . . ?
C51 C50 C49 120.8(6) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.3(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 119.3(6) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C54 120.5(6) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C49 C54 C53 120.2(5) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C56 C55 C60 119.7(5) . . ?
C56 C55 N3 119.6(4) . . ?
C60 C55 N3 120.7(5) . . ?
C55 C56 C57 119.8(5) . . ?
C55 C56 H56 120.1 . . ?
C57 C56 H56 120.1 . . ?
C58 C57 C56 122.0(6) . . ?
C58 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
C57 C58 C59 116.8(5) . . ?
C57 C58 C61 121.6(6) . . ?
C59 C58 C61 121.5(5) . . ?
C58 C59 C60 122.5(5) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 H59 118.8 . . ?
C55 C60 C59 119.2(5) . . ?
C55 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C67 118.5(5) . . ?
C63 C62 P4 122.6(4) . . ?
C67 C62 P4 118.9(4) . . ?
C62 C63 C64 120.4(5) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C65 C64 C63 120.0(5) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 119.7(5) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C67 120.9(5) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C66 C67 C62 120.5(5) . . ?
C66 C67 H67 119.8 . . ?
C62 C67 H67 119.8 . . ?
C73 C68 C69 119.0(5) . . ?
C73 C68 P4 121.8(4) . . ?
C69 C68 P4 118.9(4) . . ?
C70 C69 C68 120.5(5) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C69 C70 C71 119.8(5) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 120.3(5) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C71 C72 C73 120.1(5) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C68 C73 C72 120.2(5) . . ?
C68 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C75 C74 C79 118.0(5) . . ?
C75 C74 N4 121.6(5) . . ?
C79 C74 N4 119.8(5) . . ?
C74 C75 C76 120.5(5) . . ?
C74 C75 H75 119.8 . . ?
C76 C75 H75 119.8 . . ?
C77 C76 C75 121.6(5) . . ?
C77 C76 H76 119.2 . . ?
C75 C76 H76 119.2 . . ?
C78 C77 C76 117.4(5) . . ?
C78 C77 C80 122.1(5) . . ?
C76 C77 C80 120.5(5) . . ?
C77 C78 C79 121.7(5) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 H78 119.2 . . ?
C78 C79 C74 120.8(5) . . ?
C78 C79 H79 119.6 . . ?
C74 C79 H79 119.6 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Cl1 C81 Cl2 113.3(6) . . ?
Cl1 C81 H81A 108.9 . . ?
Cl2 C81 H81A 108.9 . . ?
Cl1 C81 H81B 108.9 . . ?
Cl2 C81 H81B 108.9 . . ?
H81A C81 H81B 107.7 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C82 C83 C84 110.3(11) . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
C83 C84 C85 93.7(9) . . ?
C83 C84 H84A 113.0 . . ?
C85 C84 H84A 113.0 . . ?
C83 C84 H84B 113.0 . . ?
C85 C84 H84B 113.0 . . ?
H84A C84 H84B 110.4 . . ?
C86 C85 C84 97.4(10) . . ?
C86 C85 H85A 112.3 . . ?
C84 C85 H85A 112.3 . . ?
C86 C85 H85B 112.3 . . ?
C84 C85 H85B 112.3 . . ?
H85A C85 H85B 109.9 . . ?
C87 C86 C85 106.5(12) . . ?
C87 C86 H86A 110.4 . . ?
C85 C86 H86A 110.4 . . ?
C87 C86 H86B 110.4 . . ?
C85 C86 H86B 110.4 . . ?
H86A C86 H86B 108.6 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C15 N1 P1 125.5(3) . . ?
C15 N1 Si1 122.9(3) . . ?
P1 N1 Si1 111.6(2) . . ?
C34 N2 P2 121.3(3) . . ?
C34 N2 Si1 125.4(3) . . ?
P2 N2 Si1 113.1(2) . . ?
C55 N3 P3 121.7(3) . . ?
C55 N3 Si2 124.8(3) . . ?
P3 N3 Si2 113.3(2) . . ?
C74 N4 P4 127.6(3) . . ?
C74 N4 Si2 118.8(3) . . ?
P4 N4 Si2 111.7(2) . . ?
N1 P1 C9 108.2(2) . . ?
N1 P1 C3 104.2(2) . . ?
C9 P1 C3 104.0(2) . . ?
N1 P1 Ir1 107.31(15) . . ?
C9 P1 Ir1 115.77(17) . . ?
C3 P1 Ir1 116.61(17) . . ?
N2 P2 C28 106.5(2) . . ?
N2 P2 C22 105.6(2) . . ?
C28 P2 C22 102.2(2) . . ?
N2 P2 Ir1 106.12(15) . . ?
C28 P2 Ir1 123.81(18) . . ?
C22 P2 Ir1 111.26(17) . . ?
N3 P3 C43 106.4(2) . . ?
N3 P3 C49 106.0(2) . . ?
C43 P3 C49 102.3(2) . . ?
N3 P3 Ir2 105.89(15) . . ?
C43 P3 Ir2 111.43(17) . . ?
C49 P3 Ir2 123.74(18) . . ?
N4 P4 C68 109.0(2) . . ?
N4 P4 C62 105.9(2) . . ?
C68 P4 C62 103.5(2) . . ?
N4 P4 Ir2 106.89(15) . . ?
C68 P4 Ir2 114.86(16) . . ?
C62 P4 Ir2 116.32(17) . . ?
Ir1 I1 Ir2 85.56(3) . . ?
Ir1 I2 Ir2 83.00(4) . . ?
Ir2 I3 Ir1 85.45(3) . . ?
C1 Ir1 P2 83.37(13) . . ?
C1 Ir1 P1 84.85(14) . . ?
P2 Ir1 P1 97.36(6) . . ?
C1 Ir1 I1 95.91(13) . . ?
P2 Ir1 I1 169.60(3) . . ?
P1 Ir1 I1 92.90(5) . . ?
C1 Ir1 I3 91.13(14) . . ?
P2 Ir1 I3 92.27(5) . . ?
P1 Ir1 I3 169.05(3) . . ?
I1 Ir1 I3 77.36(3) . . ?
C1 Ir1 I2 171.80(14) . . ?
P2 Ir1 I2 98.35(4) . . ?
P1 Ir1 I2 102.82(4) . . ?
I1 Ir1 I2 80.95(3) . . ?
I3 Ir1 I2 80.80(3) . . ?
C1 Ir1 Ir2 123.98(14) . . ?
P2 Ir1 Ir2 125.20(4) . . ?
P1 Ir1 Ir2 128.25(4) . . ?
I1 Ir1 Ir2 47.261(16) . . ?
I3 Ir1 Ir2 47.19(2) . . ?
I2 Ir1 Ir2 48.728(17) . . ?
C41 Ir2 P3 84.66(13) . . ?
C41 Ir2 P4 84.44(14) . . ?
P3 Ir2 P4 98.25(6) . . ?
C41 Ir2 I3 97.82(13) . . ?
P3 Ir2 I3 169.52(3) . . ?
P4 Ir2 I3 92.14(5) . . ?
C41 Ir2 I1 90.30(14) . . ?
P3 Ir2 I1 92.42(5) . . ?
P4 Ir2 I1 167.59(3) . . ?
I3 Ir2 I1 77.42(3) . . ?
C41 Ir2 I2 170.84(14) . . ?
P3 Ir2 I2 95.35(4) . . ?
P4 Ir2 I2 104.59(4) . . ?
I3 Ir2 I2 80.57(3) . . ?
I1 Ir2 I2 80.54(3) . . ?
C41 Ir2 Ir1 124.58(13) . . ?
P3 Ir2 Ir1 123.21(4) . . ?
P4 Ir2 Ir1 128.63(4) . . ?
I3 Ir2 Ir1 47.352(15) . . ?
I1 Ir2 Ir1 47.18(2) . . ?
I2 Ir2 Ir1 48.27(2) . . ?
N2 Si1 N1 109.1(2) . . ?
N2 Si1 C1 102.9(2) . . ?
N1 Si1 C1 102.4(2) . . ?
N2 Si1 C2 110.1(2) . . ?
N1 Si1 C2 109.8(2) . . ?
C1 Si1 C2 121.9(2) . . ?
N3 Si2 N4 110.9(2) . . ?
N3 Si2 C41 103.4(2) . . ?
N4 Si2 C41 102.1(2) . . ?
N3 Si2 C42 105.6(2) . . ?
N4 Si2 C42 108.8(2) . . ?
C41 Si2 C42 125.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C3 C4 C5 1.7(7) . . . . ?
P1 C3 C4 C5 178.0(4) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 C7 -0.4(8) . . . . ?
C5 C6 C7 C8 0.5(8) . . . . ?
C6 C7 C8 C3 0.4(8) . . . . ?
C4 C3 C8 C7 -1.5(7) . . . . ?
P1 C3 C8 C7 -177.6(4) . . . . ?
C14 C9 C10 C11 -0.1(7) . . . . ?
P1 C9 C10 C11 175.3(4) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C10 C11 C12 C13 -0.4(8) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C12 C13 C14 C9 2.3(8) . . . . ?
C10 C9 C14 C13 -1.6(8) . . . . ?
P1 C9 C14 C13 -177.0(4) . . . . ?
C20 C15 C16 C17 -0.3(8) . . . . ?
N1 C15 C16 C17 175.5(5) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C16 C17 C18 C19 -0.1(9) . . . . ?
C16 C17 C18 C21 -178.1(6) . . . . ?
C17 C18 C19 C20 -0.3(9) . . . . ?
C21 C18 C19 C20 177.7(6) . . . . ?
C16 C15 C20 C19 -0.1(8) . . . . ?
N1 C15 C20 C19 -176.0(5) . . . . ?
C18 C19 C20 C15 0.4(9) . . . . ?
C27 C22 C23 C24 0.0(8) . . . . ?
P2 C22 C23 C24 172.6(4) . . . . ?
C22 C23 C24 C25 -0.3(8) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C24 C25 C26 C27 -0.1(8) . . . . ?
C23 C22 C27 C26 0.2(8) . . . . ?
P2 C22 C27 C26 -172.3(4) . . . . ?
C25 C26 C27 C22 -0.2(8) . . . . ?
C33 C28 C29 C30 -1.6(8) . . . . ?
P2 C28 C29 C30 172.9(4) . . . . ?
C28 C29 C30 C31 0.9(9) . . . . ?
C29 C30 C31 C32 -0.2(9) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C31 C32 C33 C28 -1.0(9) . . . . ?
C29 C28 C33 C32 1.7(8) . . . . ?
P2 C28 C33 C32 -173.0(4) . . . . ?
C39 C34 C35 C36 -0.4(8) . . . . ?
N2 C34 C35 C36 176.7(5) . . . . ?
C34 C35 C36 C37 0.6(10) . . . . ?
C35 C36 C37 C38 -0.2(9) . . . . ?
C35 C36 C37 C40 -179.2(6) . . . . ?
C36 C37 C38 C39 -0.5(9) . . . . ?
C40 C37 C38 C39 178.5(6) . . . . ?
C37 C38 C39 C34 0.7(9) . . . . ?
C35 C34 C39 C38 -0.3(8) . . . . ?
N2 C34 C39 C38 -177.4(5) . . . . ?
C48 C43 C44 C45 0.4(8) . . . . ?
P3 C43 C44 C45 -172.2(4) . . . . ?
C43 C44 C45 C46 -0.9(9) . . . . ?
C44 C45 C46 C47 0.7(9) . . . . ?
C45 C46 C47 C48 -0.1(9) . . . . ?
C46 C47 C48 C43 -0.3(9) . . . . ?
C44 C43 C48 C47 0.1(8) . . . . ?
P3 C43 C48 C47 172.8(4) . . . . ?
C54 C49 C50 C51 0.8(8) . . . . ?
P3 C49 C50 C51 -174.1(5) . . . . ?
C49 C50 C51 C52 -0.1(9) . . . . ?
C50 C51 C52 C53 -0.4(9) . . . . ?
C51 C52 C53 C54 0.2(9) . . . . ?
C50 C49 C54 C53 -1.0(8) . . . . ?
P3 C49 C54 C53 173.7(4) . . . . ?
C52 C53 C54 C49 0.5(8) . . . . ?
C60 C55 C56 C57 0.5(8) . . . . ?
N3 C55 C56 C57 -179.5(5) . . . . ?
C55 C56 C57 C58 -0.1(9) . . . . ?
C56 C57 C58 C59 -0.2(9) . . . . ?
C56 C57 C58 C61 -178.2(6) . . . . ?
C57 C58 C59 C60 0.0(9) . . . . ?
C61 C58 C59 C60 178.0(6) . . . . ?
C56 C55 C60 C59 -0.7(8) . . . . ?
N3 C55 C60 C59 179.4(5) . . . . ?
C58 C59 C60 C55 0.4(9) . . . . ?
C67 C62 C63 C64 -1.6(7) . . . . ?
P4 C62 C63 C64 -179.9(4) . . . . ?
C62 C63 C64 C65 0.7(8) . . . . ?
C63 C64 C65 C66 0.4(8) . . . . ?
C64 C65 C66 C67 -0.6(8) . . . . ?
C65 C66 C67 C62 -0.2(8) . . . . ?
C63 C62 C67 C66 1.3(7) . . . . ?
P4 C62 C67 C66 179.8(4) . . . . ?
C73 C68 C69 C70 1.5(7) . . . . ?
P4 C68 C69 C70 -172.5(4) . . . . ?
C68 C69 C70 C71 -0.8(8) . . . . ?
C69 C70 C71 C72 -0.3(8) . . . . ?
C70 C71 C72 C73 0.7(8) . . . . ?
C69 C68 C73 C72 -1.2(7) . . . . ?
P4 C68 C73 C72 172.7(4) . . . . ?
C71 C72 C73 C68 0.1(8) . . . . ?
C79 C74 C75 C76 -0.8(8) . . . . ?
N4 C74 C75 C76 170.8(5) . . . . ?
C74 C75 C76 C77 -0.9(9) . . . . ?
C75 C76 C77 C78 2.1(9) . . . . ?
C75 C76 C77 C80 -176.5(6) . . . . ?
C76 C77 C78 C79 -1.6(9) . . . . ?
C80 C77 C78 C79 177.0(5) . . . . ?
C77 C78 C79 C74 -0.1(8) . . . . ?
C75 C74 C79 C78 1.3(8) . . . . ?
N4 C74 C79 C78 -170.4(5) . . . . ?
C82 C83 C84 C85 -174.8(11) . . . . ?
C83 C84 C85 C86 171.7(11) . . . . ?
C84 C85 C86 C87 174.2(12) . . . . ?
C20 C15 N1 P1 -117.6(5) . . . . ?
C16 C15 N1 P1 66.7(6) . . . . ?
C20 C15 N1 Si1 63.6(6) . . . . ?
C16 C15 N1 Si1 -112.1(5) . . . . ?
C35 C34 N2 P2 -95.6(6) . . . . ?
C39 C34 N2 P2 81.5(6) . . . . ?
C35 C34 N2 Si1 89.7(6) . . . . ?
C39 C34 N2 Si1 -93.3(6) . . . . ?
C56 C55 N3 P3 93.4(5) . . . . ?
C60 C55 N3 P3 -86.6(6) . . . . ?
C56 C55 N3 Si2 -81.7(6) . . . . ?
C60 C55 N3 Si2 98.3(5) . . . . ?
C75 C74 N4 P4 72.1(6) . . . . ?
C79 C74 N4 P4 -116.5(5) . . . . ?
C75 C74 N4 Si2 -91.1(5) . . . . ?
C79 C74 N4 Si2 80.4(6) . . . . ?
C15 N1 P1 C9 58.8(5) . . . . ?
Si1 N1 P1 C9 -122.3(3) . . . . ?
C15 N1 P1 C3 -51.4(5) . . . . ?
Si1 N1 P1 C3 127.5(3) . . . . ?
C15 N1 P1 Ir1 -175.6(4) . . . . ?
Si1 N1 P1 Ir1 3.3(3) . . . . ?
C10 C9 P1 N1 15.1(5) . . . . ?
C14 C9 P1 N1 -169.5(4) . . . . ?
C10 C9 P1 C3 125.4(4) . . . . ?
C14 C9 P1 C3 -59.2(5) . . . . ?
C10 C9 P1 Ir1 -105.3(4) . . . . ?
C14 C9 P1 Ir1 70.1(4) . . . . ?
C8 C3 P1 N1 112.4(4) . . . . ?
C4 C3 P1 N1 -63.8(4) . . . . ?
C8 C3 P1 C9 -0.9(5) . . . . ?
C4 C3 P1 C9 -177.0(4) . . . . ?
C8 C3 P1 Ir1 -129.6(4) . . . . ?
C4 C3 P1 Ir1 54.2(4) . . . . ?
C34 N2 P2 C28 -32.2(4) . . . . ?
Si1 N2 P2 C28 143.2(3) . . . . ?
C34 N2 P2 C22 76.0(4) . . . . ?
Si1 N2 P2 C22 -108.7(3) . . . . ?
C34 N2 P2 Ir1 -165.8(4) . . . . ?
Si1 N2 P2 Ir1 9.5(3) . . . . ?
C29 C28 P2 N2 -102.6(5) . . . . ?
C33 C28 P2 N2 71.8(5) . . . . ?
C29 C28 P2 C22 146.9(4) . . . . ?
C33 C28 P2 C22 -38.7(5) . . . . ?
C29 C28 P2 Ir1 20.6(5) . . . . ?
C33 C28 P2 Ir1 -165.0(3) . . . . ?
C27 C22 P2 N2 -155.4(4) . . . . ?
C23 C22 P2 N2 32.0(5) . . . . ?
C27 C22 P2 C28 -44.1(5) . . . . ?
C23 C22 P2 C28 143.3(4) . . . . ?
C27 C22 P2 Ir1 89.9(4) . . . . ?
C23 C22 P2 Ir1 -82.7(4) . . . . ?
C55 N3 P3 C43 71.9(4) . . . . ?
Si2 N3 P3 C43 -112.5(3) . . . . ?
C55 N3 P3 C49 -36.4(4) . . . . ?
Si2 N3 P3 C49 139.2(3) . . . . ?
C55 N3 P3 Ir2 -169.4(3) . . . . ?
Si2 N3 P3 Ir2 6.2(3) . . . . ?
C44 C43 P3 N3 -151.7(4) . . . . ?
C48 C43 P3 N3 35.7(5) . . . . ?
C44 C43 P3 C49 -40.8(5) . . . . ?
C48 C43 P3 C49 146.7(4) . . . . ?
C44 C43 P3 Ir2 93.4(4) . . . . ?
C48 C43 P3 Ir2 -79.2(4) . . . . ?
C54 C49 P3 N3 -103.8(5) . . . . ?
C50 C49 P3 N3 70.9(5) . . . . ?
C54 C49 P3 C43 145.0(4) . . . . ?
C50 C49 P3 C43 -40.3(5) . . . . ?
C54 C49 P3 Ir2 18.5(5) . . . . ?
C50 C49 P3 Ir2 -166.8(3) . . . . ?
C74 N4 P4 C68 73.1(5) . . . . ?
Si2 N4 P4 C68 -122.8(2) . . . . ?
C74 N4 P4 C62 -37.6(5) . . . . ?
Si2 N4 P4 C62 126.5(3) . . . . ?
C74 N4 P4 Ir2 -162.3(4) . . . . ?
Si2 N4 P4 Ir2 1.9(3) . . . . ?
C73 C68 P4 N4 11.4(5) . . . . ?
C69 C68 P4 N4 -174.7(4) . . . . ?
C73 C68 P4 C62 123.8(4) . . . . ?
C69 C68 P4 C62 -62.4(4) . . . . ?
C73 C68 P4 Ir2 -108.4(4) . . . . ?
C69 C68 P4 Ir2 65.4(4) . . . . ?
C63 C62 P4 N4 112.1(4) . . . . ?
C67 C62 P4 N4 -66.3(4) . . . . ?
C63 C62 P4 C68 -2.4(5) . . . . ?
C67 C62 P4 C68 179.2(4) . . . . ?
C63 C62 P4 Ir2 -129.4(4) . . . . ?
C67 C62 P4 Ir2 52.3(4) . . . . ?
C34 N2 Si1 N1 94.7(4) . . . . ?
P2 N2 Si1 N1 -80.4(3) . . . . ?
C34 N2 Si1 C1 -157.1(4) . . . . ?
P2 N2 Si1 C1 27.7(3) . . . . ?
C34 N2 Si1 C2 -25.8(5) . . . . ?
P2 N2 Si1 C2 159.1(3) . . . . ?
C15 N1 Si1 N2 -110.9(4) . . . . ?
P1 N1 Si1 N2 70.2(3) . . . . ?
C15 N1 Si1 C1 140.5(4) . . . . ?
P1 N1 Si1 C1 -38.4(3) . . . . ?
C15 N1 Si1 C2 9.7(5) . . . . ?
P1 N1 Si1 C2 -169.2(2) . . . . ?
Ir1 C1 Si1 N2 -55.0(2) . . . . ?
Ir1 C1 Si1 N1 58.2(2) . . . . ?
Ir1 C1 Si1 C2 -178.8(2) . . . . ?
C55 N3 Si2 N4 97.9(4) . . . . ?
P3 N3 Si2 N4 -77.6(3) . . . . ?
C55 N3 Si2 C41 -153.4(4) . . . . ?
P3 N3 Si2 C41 31.1(3) . . . . ?
C55 N3 Si2 C42 -19.8(5) . . . . ?
P3 N3 Si2 C42 164.8(3) . . . . ?
C74 N4 Si2 N3 -123.6(4) . . . . ?
P4 N4 Si2 N3 70.7(3) . . . . ?
C74 N4 Si2 C41 126.9(4) . . . . ?
P4 N4 Si2 C41 -38.8(3) . . . . ?
C74 N4 Si2 C42 -7.9(4) . . . . ?
P4 N4 Si2 C42 -173.6(2) . . . . ?
Ir2 C41 Si2 N3 -55.5(2) . . . . ?
Ir2 C41 Si2 N4 59.6(2) . . . . ?
Ir2 C41 Si2 C42 -176.3(2) . . . . ?

_refine_diff_density_max         2.081
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.123



