# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_SiNP
_database_code_depnum_ccdc_archive 'CCDC 2155640'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-04-20 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         'C40 H40 N2 P2 Si'
_chemical_formula_sum            'C40 H40 N2 P2 Si'
_chemical_formula_weight         638.77

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'

_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                   23.093(3)
_cell_length_b                   9.0864(13)
_cell_length_c                   17.039(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.176(2)
_cell_angle_gamma                90
_cell_volume                     3415.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.398
_cell_measurement_theta_max      28.346

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664098
_exptl_absorpt_correction_T_max  0.745687
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008), TWINABS, University of Gottingen
;
_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            65969
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.846
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6980
_reflns_number_gt                6002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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          
;
Refined as a 2-component twin. Both domains are related by the twin 
matrix [-1 0.002 -0.438 0 -1 -0.001 0 0.003 1] (real space). Diffraction data have been 
corrected for absorption corrections with TWINABS (2008). 

Both components contributions are significant:

21671 data (5039 unique) involve only dom 1, mean (I/s)=12.3
20343 data (4733 unique) involve only dom 2, mean (I/s)=5.5
24031 data (5776 unique) involve both domains, (I/s)=10.7

Single and composite contributions from both domains were used.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0869P)²+1.9548P] 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         6980
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23772(9) -0.0157(2) 0.05932(12) 0.0204(4) Uani 1 1 d . . . . .
H1A H 0.2581 0.0247 0.0211 0.031 Uiso 1 1 calc R U . . .
H1B H 0.1998 -0.0632 0.0282 0.031 Uiso 1 1 calc R U . . .
H1C H 0.2641 -0.0883 0.0951 0.031 Uiso 1 1 calc R U . . .
C10 C 0.12468(10) -0.1187(2) 0.33358(13) 0.0212(4) Uani 1 1 d . . . . .
H10 H 0.0875 -0.1086 0.2912 0.025 Uiso 1 1 calc R U . . .
C4 C 0.07866(9) -0.1298(2) 0.07368(12) 0.0173(4) Uani 1 1 d . . . . .
H4 H 0.0927 -0.0398 0.0575 0.021 Uiso 1 1 calc R U . . .
C9 C 0.17868(9) -0.1333(2) 0.31330(12) 0.0173(4) Uani 1 1 d . . . . .
C18 C 0.09736(10) 0.3617(2) 0.31042(12) 0.0199(4) Uani 1 1 d . . . . .
C3 C 0.11085(9) -0.1959(2) 0.14773(11) 0.0163(4) Uani 1 1 d . . . . .
C12 C 0.17888(12) -0.1333(2) 0.47768(13) 0.0278(5) Uani 1 1 d . . . . .
H12 H 0.1788 -0.1332 0.5334 0.033 Uiso 1 1 calc R U . . .
C16 C 0.09065(9) 0.1692(2) 0.20930(12) 0.0195(4) Uani 1 1 d . . . . .
H16 H 0.0663 0.1073 0.1675 0.023 Uiso 1 1 calc R U . . .
C14 C 0.23294(9) -0.1488(2) 0.37739(12) 0.0206(4) Uani 1 1 d . . . . .
H14 H 0.2701 -0.1602 0.3648 0.025 Uiso 1 1 calc R U . . .
C11 C 0.12484(11) -0.1188(2) 0.41508(14) 0.0273(5) Uani 1 1 d . . . . .
H11 H 0.0878 -0.1089 0.4281 0.033 Uiso 1 1 calc R U . . .
C19 C 0.16020(10) 0.3531(2) 0.33009(12) 0.0213(4) Uani 1 1 d . . . . .
H19 H 0.1845 0.4166 0.3710 0.026 Uiso 1 1 calc R U . . .
C5 C 0.02608(9) -0.1951(2) 0.02331(12) 0.0205(4) Uani 1 1 d . . . . .
H5 H 0.0046 -0.1492 -0.0270 0.025 Uiso 1 1 calc R U . . .
C15 C 0.15378(9) 0.1607(2) 0.22966(11) 0.0157(4) Uani 1 1 d . . . . .
C20 C 0.18810(9) 0.2534(2) 0.29098(12) 0.0192(4) Uani 1 1 d . . . . .
H20 H 0.2311 0.2485 0.3063 0.023 Uiso 1 1 calc R U . . .
C21 C 0.06684(10) 0.4709(2) 0.35228(13) 0.0264(5) Uani 1 1 d . . . . .
H21A H 0.0413 0.5375 0.3112 0.040 Uiso 1 1 calc R U . . .
H21B H 0.0977 0.5280 0.3926 0.040 Uiso 1 1 calc R U . . .
H21C H 0.0417 0.4179 0.3802 0.040 Uiso 1 1 calc R U . . .
C7 C 0.03703(10) -0.3943(2) 0.11862(14) 0.0268(5) Uani 1 1 d . . . . .
H7 H 0.0228 -0.4844 0.1343 0.032 Uiso 1 1 calc R U . . .
C13 C 0.23288(11) -0.1478(2) 0.45882(13) 0.0266(5) Uani 1 1 d . . . . .
H13 H 0.2699 -0.1572 0.5016 0.032 Uiso 1 1 calc R U . . .
C6 C 0.00495(10) -0.3259(2) 0.04599(13) 0.0235(4) Uani 1 1 d . . . . .
H6 H -0.0313 -0.3688 0.0120 0.028 Uiso 1 1 calc R U . . .
C17 C 0.06320(9) 0.2676(2) 0.24968(13) 0.0217(4) Uani 1 1 d . . . . .
H17 H 0.0202 0.2708 0.2356 0.026 Uiso 1 1 calc R U . . .
C2 C 0.17023(9) 0.2751(2) 0.05827(12) 0.0204(4) Uani 1 1 d . . . . .
H2A H 0.1609 0.3509 0.0936 0.031 Uiso 1 1 calc R U . . .
H2B H 0.1326 0.2280 0.0259 0.031 Uiso 1 1 calc R U . . .
H2C H 0.1904 0.3205 0.0212 0.031 Uiso 1 1 calc R U . . .
C8 C 0.09022(10) -0.3309(2) 0.16863(12) 0.0227(4) Uani 1 1 d . . . . .
H8 H 0.1127 -0.3800 0.2174 0.027 Uiso 1 1 calc R U . . .
C29 C 0.40244(9) 0.3777(2) 0.32656(13) 0.0202(4) Uani 1 1 d . . . . .
H29 H 0.4217 0.3239 0.2935 0.024 Uiso 1 1 calc R U . . .
C35 C 0.38790(9) 0.0916(2) 0.17976(12) 0.0185(4) Uani 1 1 d . . . . .
H35 H 0.3903 0.1450 0.1329 0.022 Uiso 1 1 calc R U . . .
C34 C 0.33932(9) 0.1154(2) 0.21118(12) 0.0156(4) Uani 1 1 d . . . . .
C37 C 0.43014(9) -0.0928(2) 0.28413(12) 0.0187(4) Uani 1 1 d . . . . .
C38 C 0.38067(9) -0.0708(2) 0.31372(12) 0.0199(4) Uani 1 1 d . . . . .
H38 H 0.3769 -0.1283 0.3585 0.024 Uiso 1 1 calc R U . . .
C28 C 0.34369(9) 0.4333(2) 0.29178(11) 0.0175(4) Uani 1 1 d . . . . .
C23 C 0.34965(9) 0.3891(2) 0.05498(12) 0.0197(4) Uani 1 1 d . . . . .
H23 H 0.3242 0.3061 0.0368 0.024 Uiso 1 1 calc R U . . .
C39 C 0.33665(9) 0.0337(2) 0.27893(11) 0.0182(4) Uani 1 1 d . . . . .
H39 H 0.3043 0.0495 0.3018 0.022 Uiso 1 1 calc R U . . .
C36 C 0.43267(9) -0.0094(2) 0.21655(13) 0.0206(4) Uani 1 1 d . . . . .
H36 H 0.4660 -0.0221 0.1952 0.025 Uiso 1 1 calc R U . . .
C27 C 0.38744(10) 0.5822(2) 0.15270(12) 0.0237(4) Uani 1 1 d . . . . .
H27 H 0.3881 0.6319 0.2020 0.028 Uiso 1 1 calc R U . . .
C26 C 0.42283(11) 0.6341(2) 0.10536(14) 0.0284(5) Uani 1 1 d . . . . .
H26 H 0.4477 0.7183 0.1226 0.034 Uiso 1 1 calc R U . . .
C22 C 0.35081(9) 0.4575(2) 0.12884(11) 0.0172(4) Uani 1 1 d . . . . .
C33 C 0.31732(9) 0.5159(2) 0.34144(13) 0.0229(4) Uani 1 1 d . . . . .
H33 H 0.2777 0.5549 0.3187 0.028 Uiso 1 1 calc R U . . .
C24 C 0.38508(10) 0.4407(2) 0.00767(12) 0.0223(4) Uani 1 1 d . . . . .
H24 H 0.3841 0.3921 -0.0421 0.027 Uiso 1 1 calc R U . . .
C30 C 0.43255(10) 0.4013(2) 0.40929(13) 0.0255(5) Uani 1 1 d . . . . .
H30 H 0.4719 0.3612 0.4328 0.031 Uiso 1 1 calc R U . . .
C32 C 0.34824(11) 0.5420(3) 0.42387(13) 0.0286(5) Uani 1 1 d . . . . .
H32 H 0.3301 0.5999 0.4566 0.034 Uiso 1 1 calc R U . . .
C31 C 0.40551(11) 0.4832(3) 0.45777(13) 0.0292(5) Uani 1 1 d . . . . .
H31 H 0.4263 0.4988 0.5142 0.035 Uiso 1 1 calc R U . . .
C25 C 0.42187(10) 0.5631(3) 0.03287(13) 0.0264(5) Uani 1 1 d . . . . .
H25 H 0.4463 0.5981 0.0007 0.032 Uiso 1 1 calc R U . . .
C40 C 0.47875(9) -0.2032(2) 0.32346(13) 0.0240(4) Uani 1 1 d . . . . .
H40A H 0.5141 -0.1518 0.3591 0.036 Uiso 1 1 calc R U . . .
H40B H 0.4905 -0.2567 0.2806 0.036 Uiso 1 1 calc R U . . .
H40C H 0.4632 -0.2729 0.3563 0.036 Uiso 1 1 calc R U . . .
Si Si 0.22095(2) 0.13512(6) 0.12270(3) 0.01363(13) Uani 1 1 d . . . . .
P2 P 0.29719(2) 0.40444(5) 0.18485(3) 0.01555(13) Uani 1 1 d . . . . .
P1 P 0.18543(2) -0.12708(5) 0.20864(3) 0.01478(13) Uani 1 1 d . . . . .
N2 N 0.29068(7) 0.21694(18) 0.17342(9) 0.0152(3) Uani 1 1 d . . . . .
N1 N 0.18328(7) 0.05966(17) 0.18854(9) 0.0150(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 Si 1.855(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C10 C11 1.388(3) . ?
C10 C9 1.395(3) . ?
C10 H10 0.9500 . ?
C4 C5 1.395(3) . ?
C4 C3 1.397(3) . ?
C4 H4 0.9500 . ?
C9 C14 1.405(3) . ?
C9 P1 1.836(2) . ?
C18 C19 1.392(3) . ?
C18 C17 1.394(3) . ?
C18 C21 1.512(3) . ?
C3 C8 1.400(3) . ?
C3 P1 1.838(2) . ?
C12 C13 1.383(3) . ?
C12 C11 1.388(3) . ?
C12 H12 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C15 1.398(3) . ?
C16 H16 0.9500 . ?
C14 C13 1.388(3) . ?
C14 H14 0.9500 . ?
C11 H11 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C15 C20 1.393(3) . ?
C15 N1 1.442(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 C6 1.387(3) . ?
C7 C8 1.396(3) . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C6 H6 0.9500 . ?
C17 H17 0.9500 . ?
C2 Si 1.854(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8 0.9500 . ?
C29 C30 1.392(3) . ?
C29 C28 1.404(3) . ?
C29 H29 0.9500 . ?
C35 C36 1.386(3) . ?
C35 C34 1.395(3) . ?
C35 H35 0.9500 . ?
C34 C39 1.389(3) . ?
C34 N2 1.449(2) . ?
C37 C38 1.393(3) . ?
C37 C36 1.395(3) . ?
C37 C40 1.507(3) . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C28 C33 1.398(3) . ?
C28 P2 1.840(2) . ?
C23 C24 1.389(3) . ?
C23 C22 1.397(3) . ?
C23 H23 0.9500 . ?
C39 H39 0.9500 . ?
C36 H36 0.9500 . ?
C27 C26 1.389(3) . ?
C27 C22 1.400(3) . ?
C27 H27 0.9500 . ?
C26 C25 1.388(3) . ?
C26 H26 0.9500 . ?
C22 P2 1.837(2) . ?
C33 C32 1.395(3) . ?
C33 H33 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C30 C31 1.389(3) . ?
C30 H30 0.9500 . ?
C32 C31 1.385(3) . ?
C32 H32 0.9500 . ?
C31 H31 0.9500 . ?
C25 H25 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Si N1 1.7498(16) . ?
Si N2 1.7521(16) . ?
P2 N2 1.7163(17) . ?
P1 N1 1.7288(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
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 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C5 C4 C3 120.49(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C10 C9 C14 118.31(18) . . ?
C10 C9 P1 125.16(16) . . ?
C14 C9 P1 116.48(15) . . ?
C19 C18 C17 117.77(18) . . ?
C19 C18 C21 121.41(19) . . ?
C17 C18 C21 120.82(19) . . ?
C4 C3 C8 118.44(18) . . ?
C4 C3 P1 121.59(15) . . ?
C8 C3 P1 119.14(15) . . ?
C13 C12 C11 119.89(19) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C17 C16 C15 120.50(19) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C13 C14 C9 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C20 C19 C18 121.24(19) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C6 C5 C4 120.54(19) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C20 C15 C16 118.25(18) . . ?
C20 C15 N1 120.25(17) . . ?
C16 C15 N1 121.50(17) . . ?
C19 C20 C15 120.81(19) . . ?
C19 C20 H20 119.6 . . ?
C15 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 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C12 C13 C14 120.0(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C5 C6 C7 119.65(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C16 C17 C18 121.42(19) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
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 . . ?
C7 C8 C3 120.70(19) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C30 C29 C28 120.23(19) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C36 C35 C34 120.38(18) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C39 C34 C35 118.32(18) . . ?
C39 C34 N2 119.36(17) . . ?
C35 C34 N2 122.26(17) . . ?
C38 C37 C36 117.35(18) . . ?
C38 C37 C40 121.20(18) . . ?
C36 C37 C40 121.45(19) . . ?
C39 C38 C37 121.27(18) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C33 C28 C29 118.48(18) . . ?
C33 C28 P2 116.40(15) . . ?
C29 C28 P2 125.12(15) . . ?
C24 C23 C22 121.01(19) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C34 C39 C38 120.88(18) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C35 C36 C37 121.74(18) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
C26 C27 C22 120.98(19) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C23 C22 C27 118.07(18) . . ?
C23 C22 P2 120.99(15) . . ?
C27 C22 P2 120.24(15) . . ?
C32 C33 C28 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C28 C33 H33 119.5 . . ?
C25 C24 C23 120.16(19) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
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 . . ?
N1 Si N2 114.11(8) . . ?
N1 Si C2 107.56(9) . . ?
N2 Si C2 109.20(9) . . ?
N1 Si C1 108.21(8) . . ?
N2 Si C1 106.33(9) . . ?
C2 Si C1 111.48(10) . . ?
N2 P2 C22 104.57(8) . . ?
N2 P2 C28 105.05(8) . . ?
C22 P2 C28 101.03(9) . . ?
N1 P1 C9 102.53(8) . . ?
N1 P1 C3 104.76(8) . . ?
C9 P1 C3 101.76(9) . . ?
C34 N2 P2 123.45(12) . . ?
C34 N2 Si 115.32(12) . . ?
P2 N2 Si 120.94(9) . . ?
C15 N1 P1 121.22(12) . . ?
C15 N1 Si 117.24(12) . . ?
P1 N1 Si 121.40(9) . . ?

_refine_diff_density_max         0.468
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_7BF4
_database_code_depnum_ccdc_archive 'CCDC 2155641'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-04-20 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         'C50 H58 F2 Ir N4 P2 Si, B F4, C H2 Cl2'
_chemical_formula_sum            'C51 H62 B Cl2 F6 Ir N4 P2 Si'
_chemical_formula_weight         1208.98

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'
B B 0.0013 0.0007 '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'
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                   16.3517(10)
_cell_length_b                   11.6078(7)
_cell_length_c                   28.9040(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.8810(10)
_cell_angle_gamma                90
_cell_volume                     5473.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      2.239
_cell_measurement_theta_max      28.518

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.675
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_T_max  0.5410
_exptl_absorpt_process_details   
;
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.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_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            61703
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         26.372
_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             11193
_reflns_number_gt                10030
_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          
;
 The fragment N48-C49-C50-C51-C52 of one tert-butyl isonitrile ligand 
 presents positional disorder. It was included in the model using two
 sets of atomic coordinates with complementary occupancy factors. 
 Isotropic refinement was applied to all non hydrogen atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+6.1168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11193
_refine_ls_number_parameters     651
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0498
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.034
_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
C53A C 0.2363(17) 0.2361(17) 0.1913(7) 0.051(7) Uiso 0.146(2) 1 d D . P A 1
H53A H 0.2786 0.1928 0.2103 0.061 Uiso 0.146(2) 1 calc R U P A 1
H53B H 0.1941 0.2632 0.2118 0.061 Uiso 0.146(2) 1 calc R U P A 1
Cl1A Cl 0.2818(4) 0.3563(6) 0.1636(2) 0.060(2) Uani 0.146(2) 1 d D . P A 1
Cl2A Cl 0.1918(7) 0.1481(6) 0.1476(4) 0.089(4) Uani 0.146(2) 1 d D . P A 1
C53B C 0.2622(3) 0.2183(4) 0.18082(14) 0.0419(11) Uiso 0.854(2) 1 d D . P A 2
H53C H 0.2751 0.1519 0.2015 0.050 Uiso 0.854(2) 1 calc R U P A 2
H53D H 0.3127 0.2650 0.1793 0.050 Uiso 0.854(2) 1 calc R U P A 2
Cl1B Cl 0.18526(6) 0.30228(12) 0.20364(4) 0.0587(4) Uani 0.854(2) 1 d D . P A 2
Cl2B Cl 0.23028(11) 0.16809(15) 0.12468(4) 0.0655(5) Uani 0.854(2) 1 d D . P A
2
N48A N 0.5009(5) 0.4378(10) 0.3815(5) 0.024(4) Uiso 0.528(15) 1 d D . P B 1
C49A C 0.5828(4) 0.3913(7) 0.3745(2) 0.023(2) Uiso 0.528(15) 1 d D . P B 1
C50A C 0.6289(7) 0.3967(9) 0.4222(3) 0.031(3) Uiso 0.528(15) 1 d D . P B 1
H50A H 0.6348 0.4772 0.4320 0.047 Uiso 0.528(15) 1 calc R U P B 1
H50B H 0.6833 0.3621 0.4205 0.047 Uiso 0.528(15) 1 calc R U P B 1
H50C H 0.5982 0.3542 0.4446 0.047 Uiso 0.528(15) 1 calc R U P B 1
C51A C 0.5733(4) 0.2644(6) 0.3600(3) 0.040(2) Uiso 0.528(15) 1 d D . P B 1
H51A H 0.5470 0.2216 0.3842 0.060 Uiso 0.528(15) 1 calc R U P B 1
H51B H 0.6274 0.2313 0.3558 0.060 Uiso 0.528(15) 1 calc R U P B 1
H51C H 0.5393 0.2594 0.3308 0.060 Uiso 0.528(15) 1 calc R U P B 1
C52A C 0.6182(4) 0.4602(8) 0.3366(2) 0.0342(18) Uiso 0.528(15) 1 d D . P B 1
H52A H 0.5831 0.4521 0.3079 0.051 Uiso 0.528(15) 1 calc R U P B 1
H52B H 0.6733 0.4319 0.3316 0.051 Uiso 0.528(15) 1 calc R U P B 1
H52C H 0.6211 0.5416 0.3456 0.051 Uiso 0.528(15) 1 calc R U P B 1
N48B N 0.4991(5) 0.4276(11) 0.3800(5) 0.017(4) Uiso 0.472(15) 1 d D . P B 2
C49B C 0.5784(4) 0.3690(7) 0.3784(3) 0.022(2) Uiso 0.472(15) 1 d D . P B 2
C50B C 0.6351(7) 0.4116(10) 0.4195(3) 0.034(4) Uiso 0.472(15) 1 d D . P B 2
H50D H 0.6404 0.4956 0.4178 0.050 Uiso 0.472(15) 1 calc R U P B 2
H50E H 0.6892 0.3761 0.4181 0.050 Uiso 0.472(15) 1 calc R U P B 2
H50F H 0.6117 0.3903 0.4486 0.050 Uiso 0.472(15) 1 calc R U P B 2
C51B C 0.5625(4) 0.2430(6) 0.3783(3) 0.031(2) Uiso 0.472(15) 1 d D . P B 2
H51D H 0.5407 0.2206 0.4078 0.046 Uiso 0.472(15) 1 calc R U P B 2
H51E H 0.6138 0.2015 0.3745 0.046 Uiso 0.472(15) 1 calc R U P B 2
H51F H 0.5226 0.2238 0.3527 0.046 Uiso 0.472(15) 1 calc R U P B 2
C52B C 0.6134(5) 0.4107(9) 0.3337(2) 0.037(2) Uiso 0.472(15) 1 d D . P B 2
H52D H 0.5740 0.3947 0.3074 0.055 Uiso 0.472(15) 1 calc R U P B 2
H52E H 0.6649 0.3704 0.3293 0.055 Uiso 0.472(15) 1 calc R U P B 2
H52F H 0.6236 0.4938 0.3357 0.055 Uiso 0.472(15) 1 calc R U P B 2
C3 C 0.15655(15) 0.5263(2) 0.46030(8) 0.0169(5) Uani 1 1 d . . . . .
C8 C 0.15095(15) 0.5300(2) 0.50795(9) 0.0188(5) Uani 1 1 d . . . . .
H8 H 0.1794 0.5881 0.5257 0.023 Uiso 1 1 calc R U . . .
C7 C 0.10403(16) 0.4494(2) 0.52988(9) 0.0224(5) Uani 1 1 d . . . . .
H7 H 0.1006 0.4527 0.5625 0.027 Uiso 1 1 calc R U . . .
C6 C 0.06245(16) 0.3645(2) 0.50447(9) 0.0244(6) Uani 1 1 d . . . . .
H6 H 0.0301 0.3100 0.5196 0.029 Uiso 1 1 calc R U . . .
C5 C 0.06796(15) 0.3590(2) 0.45676(9) 0.0230(6) Uani 1 1 d . . . . .
H5 H 0.0391 0.3009 0.4392 0.028 Uiso 1 1 calc R U . . .
C4 C 0.11549(15) 0.4384(2) 0.43478(9) 0.0193(5) Uani 1 1 d . . . . .
H4 H 0.1203 0.4332 0.4023 0.023 Uiso 1 1 calc R U . . .
C9 C 0.14632(15) 0.7143(2) 0.39469(8) 0.0178(5) Uani 1 1 d . . . . .
C14 C 0.17005(17) 0.8229(2) 0.38016(9) 0.0250(6) Uani 1 1 d . . . . .
H14 H 0.2224 0.8524 0.3903 0.030 Uiso 1 1 calc R U . . .
C13 C 0.11775(19) 0.8882(3) 0.35097(10) 0.0319(7) Uani 1 1 d . . . . .
H13 H 0.1346 0.9619 0.3409 0.038 Uiso 1 1 calc R U . . .
C12 C 0.04084(19) 0.8461(3) 0.33646(10) 0.0340(7) Uani 1 1 d . . . . .
H12 H 0.0051 0.8906 0.3163 0.041 Uiso 1 1 calc R U . . .
C11 C 0.01657(18) 0.7399(3) 0.35135(10) 0.0322(7) Uani 1 1 d . . . . .
H11 H -0.0363 0.7114 0.3416 0.039 Uiso 1 1 calc R U . . .
C10 C 0.06868(16) 0.6739(2) 0.38048(9) 0.0242(6) Uani 1 1 d . . . . .
H10 H 0.0512 0.6007 0.3908 0.029 Uiso 1 1 calc R U . . .
C15 C 0.21260(16) 0.8038(2) 0.49880(8) 0.0184(5) Uani 1 1 d . . . . .
C16 C 0.12770(16) 0.8183(2) 0.49452(9) 0.0204(5) Uani 1 1 d . . . . .
H16 H 0.0952 0.7728 0.4730 0.024 Uiso 1 1 calc R U . . .
C17 C 0.09070(17) 0.8989(2) 0.52158(9) 0.0233(6) Uani 1 1 d . . . . .
H17 H 0.0329 0.9081 0.5180 0.028 Uiso 1 1 calc R U . . .
C18 C 0.13535(18) 0.9668(2) 0.55376(9) 0.0249(6) Uani 1 1 d . . . . .
C19 C 0.21982(17) 0.9497(2) 0.55848(9) 0.0236(6) Uani 1 1 d . . . . .
H19 H 0.2519 0.9936 0.5808 0.028 Uiso 1 1 calc R U . . .
C20 C 0.25823(16) 0.8704(2) 0.53150(8) 0.0194(5) Uani 1 1 d . . . . .
H20 H 0.3160 0.8611 0.5352 0.023 Uiso 1 1 calc R U . . .
C21 C 0.0938(2) 1.0564(3) 0.58203(10) 0.0378(8) Uani 1 1 d . . . . .
H21A H 0.1063 1.1334 0.5706 0.057 Uiso 1 1 calc R U . . .
H21B H 0.1138 1.0498 0.6147 0.057 Uiso 1 1 calc R U . . .
H21C H 0.0344 1.0440 0.5792 0.057 Uiso 1 1 calc R U . . .
C22 C 0.35311(15) 0.4777(2) 0.28230(8) 0.0181(5) Uani 1 1 d . . . . .
C23 C 0.40002(16) 0.5542(2) 0.25781(9) 0.0244(6) Uani 1 1 d . . . . .
H23 H 0.3911 0.6348 0.2603 0.029 Uiso 1 1 calc R U . . .
C24 C 0.45951(17) 0.5136(3) 0.22992(10) 0.0289(6) Uani 1 1 d . . . . .
H24 H 0.4908 0.5664 0.2133 0.035 Uiso 1 1 calc R U . . .
C25 C 0.47345(17) 0.3965(2) 0.22620(9) 0.0265(6) Uani 1 1 d . . . . .
H25 H 0.5141 0.3688 0.2070 0.032 Uiso 1 1 calc R U . . .
C26 C 0.42800(17) 0.3202(2) 0.25059(10) 0.0280(6) Uani 1 1 d . . . . .
H26 H 0.4378 0.2398 0.2483 0.034 Uiso 1 1 calc R U . . .
C27 C 0.36797(16) 0.3599(2) 0.27857(9) 0.0250(6) Uani 1 1 d . . . . .
H27 H 0.3370 0.3066 0.2952 0.030 Uiso 1 1 calc R U . . .
C28 C 0.18576(15) 0.4500(2) 0.31181(8) 0.0221(6) Uani 1 1 d . . . . .
C29 C 0.11219(16) 0.5026(3) 0.29593(9) 0.0278(6) Uani 1 1 d . . . . .
H29 H 0.1111 0.5824 0.2886 0.033 Uiso 1 1 calc R U . . .
C30 C 0.04035(17) 0.4375(3) 0.29088(10) 0.0358(7) Uani 1 1 d . . . . .
H30 H -0.0095 0.4733 0.2799 0.043 Uiso 1 1 calc R U . . .
C31 C 0.04091(18) 0.3216(3) 0.30160(11) 0.0379(8) Uani 1 1 d . . . . .
H31 H -0.0082 0.2779 0.2978 0.045 Uiso 1 1 calc R U . . .
C32 C 0.11324(18) 0.2693(3) 0.31783(11) 0.0360(7) Uani 1 1 d . . . . .
H32 H 0.1138 0.1895 0.3251 0.043 Uiso 1 1 calc R U . . .
C33 C 0.18513(17) 0.3334(2) 0.32346(10) 0.0274(6) Uani 1 1 d . . . . .
H33 H 0.2343 0.2973 0.3354 0.033 Uiso 1 1 calc R U . . .
C34 C 0.22827(15) 0.7033(2) 0.25522(8) 0.0197(5) Uani 1 1 d . . . . .
C35 C 0.21373(15) 0.8202(2) 0.24845(9) 0.0208(5) Uani 1 1 d . . . . .
H35 H 0.2239 0.8726 0.2734 0.025 Uiso 1 1 calc R U . . .
C36 C 0.18442(15) 0.8607(2) 0.20532(9) 0.0234(6) Uani 1 1 d . . . . .
H36 H 0.1747 0.9408 0.2012 0.028 Uiso 1 1 calc R U . . .
C37 C 0.16896(15) 0.7869(2) 0.16797(9) 0.0237(6) Uani 1 1 d . . . . .
C38 C 0.18421(16) 0.6704(3) 0.17523(9) 0.0261(6) Uani 1 1 d . . . . .
H38 H 0.1741 0.6182 0.1502 0.031 Uiso 1 1 calc R U . . .
C39 C 0.21377(16) 0.6282(2) 0.21810(9) 0.0244(6) Uani 1 1 d . . . . .
H39 H 0.2241 0.5481 0.2220 0.029 Uiso 1 1 calc R U . . .
C40 C 0.13642(18) 0.8323(3) 0.12125(9) 0.0330(7) Uani 1 1 d . . . . .
H40A H 0.0789 0.8548 0.1228 0.050 Uiso 1 1 calc R U . . .
H40B H 0.1406 0.7721 0.0978 0.050 Uiso 1 1 calc R U . . .
H40C H 0.1687 0.8995 0.1129 0.050 Uiso 1 1 calc R U . . .
C47 C 0.43860(15) 0.4766(2) 0.38585(8) 0.0182(5) Uani 1 1 d D . . . .
C41 C 0.30085(15) 0.3888(2) 0.41997(8) 0.0180(5) Uani 1 1 d . . . . .
C43 C 0.28859(16) 0.1900(2) 0.46020(9) 0.0226(6) Uani 1 1 d . . . . .
C45 C 0.36955(18) 0.1265(3) 0.45566(10) 0.0314(7) Uani 1 1 d . . . . .
H45A H 0.3767 0.1108 0.4229 0.047 Uiso 1 1 calc R U . . .
H45B H 0.3689 0.0537 0.4728 0.047 Uiso 1 1 calc R U . . .
H45C H 0.4150 0.1744 0.4684 0.047 Uiso 1 1 calc R U . . .
C46 C 0.21638(18) 0.1191(2) 0.43963(11) 0.0322(7) Uani 1 1 d . . . . .
H46A H 0.1656 0.1632 0.4415 0.048 Uiso 1 1 calc R U . . .
H46B H 0.2126 0.0472 0.4571 0.048 Uiso 1 1 calc R U . . .
H46C H 0.2246 0.1015 0.4071 0.048 Uiso 1 1 calc R U . . .
C44 C 0.27731(17) 0.2253(2) 0.51021(9) 0.0269(6) Uani 1 1 d . . . . .
H44A H 0.3228 0.2752 0.5214 0.040 Uiso 1 1 calc R U . . .
H44B H 0.2764 0.1564 0.5297 0.040 Uiso 1 1 calc R U . . .
H44C H 0.2255 0.2671 0.5116 0.040 Uiso 1 1 calc R U . . .
C1 C 0.38654(15) 0.7119(2) 0.38551(9) 0.0188(5) Uani 1 1 d . . . . .
H1A H 0.4083 0.7080 0.3544 0.023 Uiso 1 1 calc R U . . .
H1B H 0.3422 0.7701 0.3839 0.023 Uiso 1 1 calc R U . . .
C2 C 0.52142(18) 0.8963(3) 0.41001(10) 0.0315(7) Uani 1 1 d . . . . .
H2A H 0.5582 0.8790 0.3855 0.047 Uiso 1 1 calc R U . . .
H2B H 0.5534 0.9266 0.4372 0.047 Uiso 1 1 calc R U . . .
H2C H 0.4810 0.9539 0.3988 0.047 Uiso 1 1 calc R U . . .
N1 N 0.25446(13) 0.72369(18) 0.47215(7) 0.0181(4) Uani 1 1 d D . . . .
N2 N 0.25676(14) 0.66620(19) 0.30019(7) 0.0216(5) Uani 1 1 d D . . . .
N42 N 0.29278(13) 0.29732(19) 0.43386(8) 0.0218(5) Uani 1 1 d . . . . .
B B 0.3296(2) 1.0498(3) 0.31327(11) 0.0262(7) Uani 1 1 d . . . . .
F1 F 0.43283(10) 0.78657(15) 0.47589(5) 0.0322(4) Uani 1 1 d . . . . .
F2 F 0.53687(10) 0.66812(14) 0.43701(6) 0.0352(4) Uani 1 1 d . . . . .
F3 F 0.34488(12) 0.93653(14) 0.32591(6) 0.0416(5) Uani 1 1 d . . . . .
F4 F 0.38531(14) 1.12084(17) 0.33727(6) 0.0532(6) Uani 1 1 d . . . . .
F5 F 0.25127(13) 1.0774(2) 0.32348(9) 0.0682(7) Uani 1 1 d . . . . .
F6 F 0.33686(12) 1.06353(15) 0.26642(6) 0.0393(4) Uani 1 1 d . . . . .
Si Si 0.46810(4) 0.76341(6) 0.42609(2) 0.02073(15) Uani 1 1 d . . . . .
P1 P 0.21999(4) 0.62990(5) 0.43141(2) 0.01478(12) Uani 1 1 d . . . . .
P2 P 0.27960(4) 0.53552(6) 0.32125(2) 0.01712(13) Uani 1 1 d . . . . .
Ir Ir 0.33244(2) 0.54539(2) 0.40000(2) 0.01394(3) Uani 1 1 d D . . . .
H1N H 0.3117(11) 0.725(3) 0.4781(11) 0.040(9) Uiso 1 1 d D . . . .
H2N H 0.2663(19) 0.727(2) 0.3208(9) 0.040(9) Uiso 1 1 d D . . . .
H1M H 0.3692(18) 0.556(3) 0.4523(5) 0.045(10) Uiso 1 1 d 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
C53A Cl2A 1.745(15) . ?
C53A Cl1A 1.795(15) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C53B Cl1B 1.755(4) . ?
C53B Cl2B 1.770(4) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
N48A C47 1.130(8) . ?
N48A C49A 1.470(8) . ?
C49A C52A 1.503(8) . ?
C49A C50A 1.525(8) . ?
C49A C51A 1.537(8) . ?
C50A H50A 0.9800 . ?
C50A H50B 0.9800 . ?
C50A H50C 0.9800 . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9800 . ?
C52A H52B 0.9800 . ?
C52A H52C 0.9800 . ?
N48B C47 1.163(8) . ?
N48B C49B 1.467(9) . ?
C49B C51B 1.485(8) . ?
C49B C52B 1.528(8) . ?
C49B C50B 1.537(9) . ?
C50B H50D 0.9800 . ?
C50B H50E 0.9800 . ?
C50B H50F 0.9800 . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C3 C8 1.387(3) . ?
C3 C4 1.403(3) . ?
C3 P1 1.827(2) . ?
C8 C7 1.390(3) . ?
C8 H8 0.9500 . ?
C7 C6 1.380(4) . ?
C7 H7 0.9500 . ?
C6 C5 1.390(4) . ?
C6 H6 0.9500 . ?
C5 C4 1.387(4) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.389(4) . ?
C9 C14 1.393(4) . ?
C9 P1 1.834(2) . ?
C14 C13 1.386(4) . ?
C14 H14 0.9500 . ?
C13 C12 1.388(4) . ?
C13 H13 0.9500 . ?
C12 C11 1.373(4) . ?
C12 H12 0.9500 . ?
C11 C10 1.387(4) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C15 C16 1.395(4) . ?
C15 C20 1.397(3) . ?
C15 N1 1.414(3) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(4) . ?
C18 C21 1.512(4) . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.394(4) . ?
C22 C23 1.397(4) . ?
C22 P2 1.829(3) . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.395(4) . ?
C28 C29 1.398(4) . ?
C28 P2 1.833(3) . ?
C29 C30 1.396(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 C39 1.390(4) . ?
C34 N2 1.418(3) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 C40 1.512(4) . ?
C38 C39 1.388(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C47 Ir 1.978(2) . ?
C41 N42 1.146(3) . ?
C41 Ir 1.986(3) . ?
C43 N42 1.464(3) . ?
C43 C44 1.526(4) . ?
C43 C46 1.526(4) . ?
C43 C45 1.528(4) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C1 Si 1.817(3) . ?
C1 Ir 2.178(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si 1.847(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N1 P1 1.673(2) . ?
N1 H1N 0.940(17) . ?
N2 P2 1.667(2) . ?
N2 H2N 0.932(18) . ?
B F5 1.371(4) . ?
B F6 1.377(4) . ?
B F4 1.381(4) . ?
B F3 1.383(3) . ?
F1 Si 1.6089(17) . ?
F2 Si 1.5936(17) . ?
P1 Ir 2.3224(6) . ?
P2 Ir 2.3820(6) . ?
Ir H1M 1.594(10) . ?

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
Cl2A C53A Cl1A 107.3(11) . . ?
Cl2A C53A H53A 110.3 . . ?
Cl1A C53A H53A 110.3 . . ?
Cl2A C53A H53B 110.3 . . ?
Cl1A C53A H53B 110.3 . . ?
H53A C53A H53B 108.5 . . ?
Cl1B C53B Cl2B 110.7(2) . . ?
Cl1B C53B H53C 109.5 . . ?
Cl2B C53B H53C 109.5 . . ?
Cl1B C53B H53D 109.5 . . ?
Cl2B C53B H53D 109.5 . . ?
H53C C53B H53D 108.1 . . ?
C47 N48A C49A 177.6(13) . . ?
N48A C49A C52A 107.6(7) . . ?
N48A C49A C50A 105.1(8) . . ?
C52A C49A C50A 116.5(7) . . ?
N48A C49A C51A 108.2(7) . . ?
C52A C49A C51A 110.4(5) . . ?
C50A C49A C51A 108.7(6) . . ?
C49A C50A H50A 109.5 . . ?
C49A C50A H50B 109.5 . . ?
H50A C50A H50B 109.5 . . ?
C49A C50A H50C 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C49A C51A H51A 109.5 . . ?
C49A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C49A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C49A C52A H52A 109.5 . . ?
C49A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C49A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C47 N48B C49B 173.2(13) . . ?
N48B C49B C51B 107.6(8) . . ?
N48B C49B C52B 105.2(8) . . ?
C51B C49B C52B 112.7(6) . . ?
N48B C49B C50B 108.3(9) . . ?
C51B C49B C50B 114.5(7) . . ?
C52B C49B C50B 108.1(6) . . ?
C49B C50B H50D 109.5 . . ?
C49B C50B H50E 109.5 . . ?
H50D C50B H50E 109.5 . . ?
C49B C50B H50F 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C49B C51B H51D 109.5 . . ?
C49B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C49B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C49B C52B H52D 109.5 . . ?
C49B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C49B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C8 C3 C4 118.9(2) . . ?
C8 C3 P1 120.73(19) . . ?
C4 C3 P1 120.31(19) . . ?
C3 C8 C7 120.5(2) . . ?
C3 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C10 C9 C14 119.0(2) . . ?
C10 C9 P1 122.8(2) . . ?
C14 C9 P1 118.20(19) . . ?
C13 C14 C9 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C16 C15 C20 118.4(2) . . ?
C16 C15 N1 123.1(2) . . ?
C20 C15 N1 118.4(2) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 122.1(3) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C21 121.2(3) . . ?
C19 C18 C21 121.6(3) . . ?
C20 C19 C18 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C15 120.5(2) . . ?
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 118.7(2) . . ?
C27 C22 P2 122.2(2) . . ?
C23 C22 P2 118.98(19) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.6(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.2(3) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 P2 120.6(2) . . ?
C29 C28 P2 120.3(2) . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 119.8(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C28 C33 H33 119.7 . . ?
C35 C34 C39 119.0(2) . . ?
C35 C34 N2 117.9(2) . . ?
C39 C34 N2 123.1(2) . . ?
C36 C35 C34 120.2(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C37 C38 117.5(2) . . ?
C36 C37 C40 120.9(3) . . ?
C38 C37 C40 121.5(3) . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C34 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.1 . . ?
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 . . ?
N48A C47 Ir 174.5(7) . . ?
N48B C47 Ir 173.7(7) . . ?
N42 C41 Ir 171.2(2) . . ?
N42 C43 C44 106.1(2) . . ?
N42 C43 C46 108.6(2) . . ?
C44 C43 C46 112.0(2) . . ?
N42 C43 C45 107.1(2) . . ?
C44 C43 C45 111.8(2) . . ?
C46 C43 C45 111.0(2) . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 . . ?
Si C1 Ir 117.24(12) . . ?
Si C1 H1A 108.0 . . ?
Ir C1 H1A 108.0 . . ?
Si C1 H1B 108.0 . . ?
Ir C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
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 . . ?
C15 N1 P1 131.23(18) . . ?
C15 N1 H1N 114(2) . . ?
P1 N1 H1N 115.0(19) . . ?
C34 N2 P2 131.48(18) . . ?
C34 N2 H2N 113(2) . . ?
P2 N2 H2N 116(2) . . ?
C41 N42 C43 168.9(3) . . ?
F5 B F6 109.2(3) . . ?
F5 B F4 110.3(3) . . ?
F6 B F4 109.1(2) . . ?
F5 B F3 108.7(3) . . ?
F6 B F3 110.1(2) . . ?
F4 B F3 109.5(3) . . ?
F2 Si F1 103.29(10) . . ?
F2 Si C1 112.14(11) . . ?
F1 Si C1 109.92(10) . . ?
F2 Si C2 106.90(12) . . ?
F1 Si C2 106.83(12) . . ?
C1 Si C2 116.78(12) . . ?
N1 P1 C3 106.33(11) . . ?
N1 P1 C9 103.69(11) . . ?
C3 P1 C9 104.18(11) . . ?
N1 P1 Ir 108.18(8) . . ?
C3 P1 Ir 112.94(8) . . ?
C9 P1 Ir 120.38(8) . . ?
N2 P2 C22 104.44(11) . . ?
N2 P2 C28 105.91(12) . . ?
C22 P2 C28 106.73(11) . . ?
N2 P2 Ir 111.28(8) . . ?
C22 P2 Ir 113.25(8) . . ?
C28 P2 Ir 114.48(8) . . ?
C47 Ir C41 86.56(10) . . ?
C47 Ir C1 86.84(10) . . ?
C41 Ir C1 170.10(9) . . ?
C47 Ir P1 168.60(7) . . ?
C41 Ir P1 92.55(7) . . ?
C1 Ir P1 92.46(7) . . ?
C47 Ir P2 92.85(7) . . ?
C41 Ir P2 98.57(7) . . ?
C1 Ir P2 89.12(7) . . ?
P1 Ir P2 98.52(2) . . ?
C47 Ir H1M 87.0(12) . . ?
C41 Ir H1M 83.3(11) . . ?
C1 Ir H1M 89.0(11) . . ?
P1 Ir H1M 81.6(12) . . ?
P2 Ir H1M 178.2(12) . . ?

_refine_diff_density_max         0.952
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.076


# start Validation Reply Form
_vrf_PLAT201_7BF4                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          5 Report
RESPONSE:  The fragment N48-C49-C50-C51-C52 of one tert-butyl isonitrile ligand 
 presents positional disorder. It was included in the model using two
 sets of atomic coordinates with complementary occupancy factors. 
 Isotropic refinement was applied to all non hydrogen atoms.
;
# 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_1PF6
_database_code_depnum_ccdc_archive 'CCDC 2155643'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-04-20 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(C50 H58 Ir N4 P2 Si), 2 (P F6), C H2 Cl2, C6 H14'
_chemical_formula_sum            'C107 H132 Cl2 F12 Ir2 N8 P6 Si2'
_chemical_formula_weight         2455.50

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'
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                   10.9615(7)
_cell_length_b                   12.7205(8)
_cell_length_c                   20.4705(12)
_cell_angle_alpha                86.1880(10)
_cell_angle_beta                 77.4030(10)
_cell_angle_gamma                85.9510(10)
_cell_volume                     2774.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.422
_cell_measurement_theta_max      28.436

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             1244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4326
_exptl_absorpt_correction_T_max  0.5792
_exptl_absorpt_process_details   
; 
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_absorpt_special_details   
;
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.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_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            34093
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11291
_reflns_number_gt                10499
_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)+(0.0400P)²+4.4671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11291
_refine_ls_number_parameters     630
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.051
_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 -0.0846(3) 0.4667(3) 0.18504(17) 0.0198(7) Uani 1 1 d . . . . .
H1A H -0.0910 0.4684 0.1375 0.024 Uiso 1 1 calc R U . . .
H1B H -0.1694 0.4649 0.2142 0.024 Uiso 1 1 calc R U . . .
C2 C -0.0528(3) 0.7191(3) 0.19103(17) 0.0232(7) Uani 1 1 d . . . . .
H2A H -0.1414 0.7296 0.2128 0.035 Uiso 1 1 calc R U . . .
H2B H -0.0415 0.7392 0.1431 0.035 Uiso 1 1 calc R U . . .
H2C H -0.0028 0.7630 0.2114 0.035 Uiso 1 1 calc R U . . .
C22 C -0.1277(3) 0.3964(3) 0.37010(16) 0.0183(6) Uani 1 1 d . . . . .
C23 C -0.2405(3) 0.4488(3) 0.36300(17) 0.0202(7) Uani 1 1 d . . . . .
H23 H -0.2413 0.5020 0.3282 0.024 Uiso 1 1 calc R U . . .
C24 C -0.3521(3) 0.4236(3) 0.40680(18) 0.0257(7) Uani 1 1 d . . . . .
H24 H -0.4285 0.4605 0.4023 0.031 Uiso 1 1 calc R U . . .
C25 C -0.3519(3) 0.3452(3) 0.45667(19) 0.0302(8) Uani 1 1 d . . . . .
H25 H -0.4279 0.3285 0.4868 0.036 Uiso 1 1 calc R U . . .
C26 C -0.2406(3) 0.2911(3) 0.46268(19) 0.0312(8) Uani 1 1 d . . . . .
H26 H -0.2409 0.2359 0.4963 0.037 Uiso 1 1 calc R U . . .
C27 C -0.1288(3) 0.3164(3) 0.42016(17) 0.0246(7) Uani 1 1 d . . . . .
H27 H -0.0528 0.2793 0.4251 0.029 Uiso 1 1 calc R U . . .
C28 C 0.1323(3) 0.4052(3) 0.36325(16) 0.0169(6) Uani 1 1 d . . . . .
C29 C 0.1115(3) 0.4548(3) 0.42410(16) 0.0210(7) Uani 1 1 d . . . . .
H29 H 0.0376 0.4988 0.4374 0.025 Uiso 1 1 calc R U . . .
C30 C 0.1968(3) 0.4407(3) 0.46494(17) 0.0252(7) Uani 1 1 d . . . . .
H30 H 0.1825 0.4760 0.5057 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3039(3) 0.3748(3) 0.44626(18) 0.0288(8) Uani 1 1 d . . . . .
H31 H 0.3621 0.3640 0.4746 0.035 Uiso 1 1 calc R U . . .
C32 C 0.3258(3) 0.3248(3) 0.38646(18) 0.0284(8) Uani 1 1 d . . . . .
H32 H 0.3989 0.2797 0.3739 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2406(3) 0.3405(3) 0.34465(17) 0.0220(7) Uani 1 1 d . . . . .
H33 H 0.2566 0.3070 0.3033 0.026 Uiso 1 1 calc R U . . .
C34 C 0.0045(3) 0.6366(3) 0.33100(16) 0.0183(6) Uani 1 1 d . . . . .
C35 C 0.1160(3) 0.6735(3) 0.34089(17) 0.0214(7) Uani 1 1 d . . . . .
H35 H 0.1944 0.6434 0.3183 0.026 Uiso 1 1 calc R U . . .
C36 C 0.1118(3) 0.7541(3) 0.38385(18) 0.0251(7) Uani 1 1 d . . . . .
H36 H 0.1878 0.7788 0.3904 0.030 Uiso 1 1 calc R U . . .
C37 C -0.0016(4) 0.7995(3) 0.41752(17) 0.0249(7) Uani 1 1 d . . . . .
C38 C -0.1112(3) 0.7629(3) 0.40686(18) 0.0254(7) Uani 1 1 d . . . . .
H38 H -0.1894 0.7931 0.4296 0.030 Uiso 1 1 calc R U . . .
C39 C -0.1091(3) 0.6835(3) 0.36394(17) 0.0217(7) Uani 1 1 d . . . . .
H39 H -0.1855 0.6605 0.3568 0.026 Uiso 1 1 calc R U . . .
C40 C -0.0058(4) 0.8874(3) 0.4646(2) 0.0352(9) Uani 1 1 d . . . . .
H40A H -0.0367 0.9535 0.4449 0.053 Uiso 1 1 calc R U . . .
H40B H 0.0785 0.8954 0.4717 0.053 Uiso 1 1 calc R U . . .
H40C H -0.0620 0.8700 0.5076 0.053 Uiso 1 1 calc R U . . .
C3 C 0.2405(3) 0.4040(3) 0.05607(16) 0.0213(7) Uani 1 1 d . . . . .
C4 C 0.1460(4) 0.3827(3) 0.02397(18) 0.0296(8) Uani 1 1 d . . . . .
H4 H 0.0633 0.3748 0.0493 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1724(4) 0.3732(4) -0.0448(2) 0.0398(10) Uani 1 1 d . . . . .
H5 H 0.1073 0.3596 -0.0664 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2932(5) 0.3835(3) -0.0823(2) 0.0417(10) Uani 1 1 d . . . . .
H6 H 0.3107 0.3757 -0.1294 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3873(4) 0.4048(3) -0.05139(19) 0.0372(9) Uani 1 1 d . . . . .
H7 H 0.4699 0.4126 -0.0770 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3611(4) 0.4153(3) 0.01810(18) 0.0289(8) Uani 1 1 d . . . . .
H8 H 0.4262 0.4301 0.0394 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3466(3) 0.4133(3) 0.17168(16) 0.0205(7) Uani 1 1 d . . . . .
C14 C 0.3797(3) 0.4851(3) 0.21187(17) 0.0255(7) Uani 1 1 d . . . . .
H14 H 0.3263 0.5460 0.2240 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4902(4) 0.4684(3) 0.2344(2) 0.0342(9) Uani 1 1 d . . . . .
H13 H 0.5128 0.5185 0.2615 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5670(3) 0.3803(3) 0.2180(2) 0.0354(9) Uani 1 1 d . . . . .
H12 H 0.6427 0.3693 0.2336 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5344(3) 0.3071(3) 0.1786(2) 0.0314(8) Uani 1 1 d . . . . .
H11 H 0.5875 0.2457 0.1674 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4244(3) 0.3232(3) 0.15556(18) 0.0259(7) Uani 1 1 d . . . . .
H10 H 0.4020 0.2728 0.1287 0.031 Uiso 1 1 calc R U . . .
C15 C 0.2144(3) 0.6396(3) 0.10573(18) 0.0254(7) Uani 1 1 d . . . . .
C20 C 0.2831(4) 0.7095(3) 0.1299(2) 0.0380(10) Uani 1 1 d . . . . .
H20 H 0.2873 0.7048 0.1758 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3462(4) 0.7869(3) 0.0863(3) 0.0525(14) Uani 1 1 d . . . . .
H19 H 0.3934 0.8343 0.1033 0.063 Uiso 1 1 calc R U . . .
C18 C 0.3416(5) 0.7962(4) 0.0195(3) 0.0601(16) Uani 1 1 d . . . . .
C17 C 0.2705(6) 0.7289(4) -0.0031(2) 0.0617(16) Uani 1 1 d . . . . .
H17 H 0.2646 0.7354 -0.0489 0.074 Uiso 1 1 calc R U . . .
C16 C 0.2065(5) 0.6511(3) 0.0389(2) 0.0403(10) Uani 1 1 d . . . . .
H16 H 0.1571 0.6057 0.0217 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4141(7) 0.8785(4) -0.0278(3) 0.102(3) Uani 1 1 d . . . . .
H21A H 0.4458 0.8493 -0.0719 0.153 Uiso 1 1 calc R U . . .
H21B H 0.4846 0.8981 -0.0097 0.153 Uiso 1 1 calc R U . . .
H21C H 0.3587 0.9412 -0.0324 0.153 Uiso 1 1 calc R U . . .
C47 C -0.1044(3) 0.2463(3) 0.24881(17) 0.0213(7) Uani 1 1 d . . . . .
C49 C -0.2503(3) 0.0913(3) 0.2906(2) 0.0304(8) Uani 1 1 d . . . . .
C50 C -0.3818(3) 0.1284(3) 0.3245(2) 0.0336(9) Uani 1 1 d . . . . .
H50A H -0.3786 0.1683 0.3633 0.050 Uiso 1 1 calc R U . . .
H50B H -0.4322 0.0672 0.3393 0.050 Uiso 1 1 calc R U . . .
H50C H -0.4196 0.1737 0.2927 0.050 Uiso 1 1 calc R U . . .
C51 C -0.1866(4) 0.0267(4) 0.3403(3) 0.0519(13) Uani 1 1 d . . . . .
H51A H -0.1005 0.0057 0.3182 0.078 Uiso 1 1 calc R U . . .
H51B H -0.2327 -0.0365 0.3564 0.078 Uiso 1 1 calc R U . . .
H51C H -0.1855 0.0693 0.3783 0.078 Uiso 1 1 calc R U . . .
C52 C -0.2473(4) 0.0322(3) 0.2279(2) 0.0447(11) Uani 1 1 d . . . . .
H52A H -0.2834 0.0784 0.1959 0.067 Uiso 1 1 calc R U . . .
H52B H -0.2962 -0.0305 0.2401 0.067 Uiso 1 1 calc R U . . .
H52C H -0.1605 0.0106 0.2075 0.067 Uiso 1 1 calc R U . . .
C41 C 0.1466(3) 0.2089(3) 0.22603(17) 0.0206(7) Uani 1 1 d . . . . .
C43 C 0.2673(3) 0.0322(3) 0.2532(2) 0.0282(8) Uani 1 1 d . . . . .
C44 C 0.3979(4) 0.0280(3) 0.2086(2) 0.0404(10) Uani 1 1 d . . . . .
H44A H 0.3915 0.0305 0.1615 0.061 Uiso 1 1 calc R U . . .
H44B H 0.4437 -0.0376 0.2192 0.061 Uiso 1 1 calc R U . . .
H44C H 0.4427 0.0885 0.2164 0.061 Uiso 1 1 calc R U . . .
C45 C 0.1945(4) -0.0590(3) 0.2400(2) 0.0376(9) Uani 1 1 d . . . . .
H45A H 0.1100 -0.0546 0.2683 0.056 Uiso 1 1 calc R U . . .
H45B H 0.2378 -0.1261 0.2504 0.056 Uiso 1 1 calc R U . . .
H45C H 0.1891 -0.0549 0.1927 0.056 Uiso 1 1 calc R U . . .
C46 C 0.2698(5) 0.0341(4) 0.3269(2) 0.0469(11) Uani 1 1 d . . . . .
H46A H 0.3131 0.0957 0.3342 0.070 Uiso 1 1 calc R U . . .
H46B H 0.3140 -0.0304 0.3406 0.070 Uiso 1 1 calc R U . . .
H46C H 0.1838 0.0383 0.3535 0.070 Uiso 1 1 calc R U . . .
C53 C 0.4983(11) 0.0571(8) 0.5174(5) 0.056(3) Uani 0.5 1 d . . P . .
H53A H 0.4628 0.0719 0.5649 0.068 Uiso 0.5 1 calc R U P . .
H53B H 0.5363 0.1223 0.4955 0.068 Uiso 0.5 1 calc R U P . .
C54 C 0.2188(5) 0.1042(4) 0.0517(3) 0.0512(12) Uiso 1 1 d D . . . .
H54A H 0.2605 0.0397 0.0674 0.077 Uiso 1 1 calc R U . . .
H54B H 0.2249 0.1620 0.0799 0.077 Uiso 1 1 calc R U . . .
H54C H 0.2594 0.1226 0.0051 0.077 Uiso 1 1 calc R U . . .
C55 C 0.0732(10) 0.0847(10) 0.0559(6) 0.151(4) Uiso 1 1 d D . . . .
H55A H 0.0361 0.0528 0.1007 0.181 Uiso 1 1 calc R U . . .
H55B H 0.0268 0.1530 0.0498 0.181 Uiso 1 1 calc R U . . .
C56 C 0.062(2) 0.013(2) 0.0031(14) 0.372(16) Uiso 1 1 d D . . . .
H56A H 0.1040 0.0456 -0.0406 0.446 Uiso 1 1 calc R U . . .
H56B H 0.1101 -0.0537 0.0104 0.446 Uiso 1 1 calc R U . . .
N2 N 0.0080(2) 0.5532(2) 0.28620(13) 0.0166(5) Uani 1 1 d . . . . .
N1 N 0.1492(2) 0.5582(2) 0.14908(13) 0.0191(6) Uani 1 1 d . . . . .
N48 N -0.1775(3) 0.1848(2) 0.26874(16) 0.0274(7) Uani 1 1 d . . . . .
N42 N 0.2019(3) 0.1305(2) 0.23508(15) 0.0258(6) Uani 1 1 d . . . . .
F1 F 0.6253(2) 0.6740(2) 0.28864(13) 0.0429(6) Uani 1 1 d . . . . .
F2 F 0.5860(2) 0.7180(3) 0.39760(14) 0.0585(8) Uani 1 1 d . . . . .
F3 F 0.5886(3) 0.8446(2) 0.31660(17) 0.0753(10) Uani 1 1 d . . . . .
F4 F 0.4424(3) 0.7618(3) 0.27860(15) 0.0635(8) Uani 1 1 d . . . . .
F5 F 0.4426(3) 0.6366(2) 0.36004(16) 0.0554(7) Uani 1 1 d . . . . .
F6 F 0.4067(2) 0.8065(2) 0.38654(14) 0.0454(6) Uani 1 1 d . . . . .
Si Si -0.00090(8) 0.57783(7) 0.20194(4) 0.01675(17) Uani 1 1 d . . . . .
P2 P 0.01815(7) 0.42411(6) 0.31034(4) 0.01523(16) Uani 1 1 d . . . . .
P1 P 0.19807(7) 0.42986(7) 0.14515(4) 0.01712(16) Uani 1 1 d . . . . .
P3 P 0.51594(9) 0.74047(8) 0.33723(6) 0.0304(2) Uani 1 1 d . . . . .
Cl Cl 0.38067(16) 0.03834(17) 0.48317(8) 0.0881(6) Uani 1 1 d . . . . .
Ir Ir 0.03786(2) 0.33432(2) 0.20973(2) 0.01617(5) Uani 1 1 d . . . . .
H H 0.025(4) 0.284(4) 0.143(2) 0.045(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 Si 1.829(3) . ?
C1 Ir 2.181(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Si 1.860(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C22 C23 1.394(4) . ?
C22 C27 1.394(5) . ?
C22 P2 1.829(3) . ?
C23 C24 1.394(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.392(4) . ?
C28 C29 1.401(5) . ?
C28 P2 1.820(3) . ?
C29 C30 1.380(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.394(4) . ?
C34 C35 1.398(4) . ?
C34 N2 1.441(4) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(5) . ?
C37 C40 1.515(5) . ?
C38 C39 1.378(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C3 C4 1.392(5) . ?
C3 C8 1.392(5) . ?
C3 P1 1.827(3) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.385(5) . ?
C9 C10 1.392(5) . ?
C9 P1 1.820(3) . ?
C14 C13 1.386(5) . ?
C14 H14 0.9500 . ?
C13 C12 1.368(6) . ?
C13 H13 0.9500 . ?
C12 C11 1.384(6) . ?
C12 H12 0.9500 . ?
C11 C10 1.385(5) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C15 C20 1.384(5) . ?
C15 C16 1.388(6) . ?
C15 N1 1.441(4) . ?
C20 C19 1.397(6) . ?
C20 H20 0.9500 . ?
C19 C18 1.377(8) . ?
C19 H19 0.9500 . ?
C18 C17 1.363(8) . ?
C18 C21 1.522(6) . ?
C17 C16 1.391(6) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C47 N48 1.150(4) . ?
C47 Ir 1.977(3) . ?
C49 N48 1.470(4) . ?
C49 C50 1.514(5) . ?
C49 C52 1.522(6) . ?
C49 C51 1.523(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C41 N42 1.155(4) . ?
C41 Ir 1.978(3) . ?
C43 N42 1.464(4) . ?
C43 C46 1.516(6) . ?
C43 C44 1.521(5) . ?
C43 C45 1.524(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C53 Cl 1.634(12) . ?
C53 Cl 1.733(12) 2_656 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.615(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.489(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C56 1.46(4) 2 ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
N2 P2 1.686(3) . ?
N2 Si 1.755(3) . ?
N1 P1 1.683(3) . ?
N1 Si 1.772(3) . ?
F1 P3 1.609(3) . ?
F2 P3 1.592(3) . ?
F3 P3 1.579(3) . ?
F4 P3 1.585(3) . ?
F5 P3 1.586(3) . ?
F6 P3 1.613(3) . ?
P2 Ir 2.3826(8) . ?
P1 Ir 2.3203(8) . ?
Cl C53 1.733(12) 2_656 ?
Ir H 1.59(5) . ?

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 100.68(14) . . ?
Si C1 H1A 111.6 . . ?
Ir C1 H1A 111.6 . . ?
Si C1 H1B 111.6 . . ?
Ir C1 H1B 111.6 . . ?
H1A C1 H1B 109.4 . . ?
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 . . ?
C23 C22 C27 119.1(3) . . ?
C23 C22 P2 120.6(2) . . ?
C27 C22 P2 120.1(2) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C33 C28 C29 118.9(3) . . ?
C33 C28 P2 120.9(3) . . ?
C29 C28 P2 120.2(2) . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 120.3(3) . . ?
C28 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C39 C34 C35 118.9(3) . . ?
C39 C34 N2 120.9(3) . . ?
C35 C34 N2 120.2(3) . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C38 C37 C36 118.4(3) . . ?
C38 C37 C40 120.5(3) . . ?
C36 C37 C40 121.1(3) . . ?
C39 C38 C37 121.3(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C34 120.4(3) . . ?
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 . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 P1 118.5(3) . . ?
C8 C3 P1 122.2(3) . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 120.5(4) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C14 C9 C10 119.1(3) . . ?
C14 C9 P1 121.0(3) . . ?
C10 C9 P1 119.6(3) . . ?
C9 C14 C13 120.3(4) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C12 C11 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C20 C15 C16 118.6(4) . . ?
C20 C15 N1 121.2(4) . . ?
C16 C15 N1 120.2(3) . . ?
C15 C20 C19 119.8(4) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C18 C19 C20 121.6(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C17 C18 C19 118.0(4) . . ?
C17 C18 C21 120.9(6) . . ?
C19 C18 C21 121.1(5) . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
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 . . ?
N48 C47 Ir 171.7(3) . . ?
N48 C49 C50 108.1(3) . . ?
N48 C49 C52 106.7(3) . . ?
C50 C49 C52 112.5(3) . . ?
N48 C49 C51 106.8(3) . . ?
C50 C49 C51 110.3(3) . . ?
C52 C49 C51 112.1(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 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N42 C41 Ir 174.2(3) . . ?
N42 C43 C46 107.4(3) . . ?
N42 C43 C44 107.6(3) . . ?
C46 C43 C44 112.4(4) . . ?
N42 C43 C45 107.7(3) . . ?
C46 C43 C45 111.4(3) . . ?
C44 C43 C45 110.2(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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl C53 Cl 121.2(5) . 2_656 ?
Cl C53 H53A 107.0 . . ?
Cl C53 H53A 107.0 2_656 . ?
Cl C53 H53B 107.0 . . ?
Cl C53 H53B 107.0 2_656 . ?
H53A C53 H53B 106.8 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C54 109.9(11) . . ?
C56 C55 H55A 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C56 C55 H55B 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
C56 C56 C55 119(2) 2 . ?
C56 C56 H56A 107.5 2 . ?
C55 C56 H56A 107.5 . . ?
C56 C56 H56B 107.5 2 . ?
C55 C56 H56B 107.5 . . ?
H56A C56 H56B 107.0 . . ?
C34 N2 P2 123.1(2) . . ?
C34 N2 Si 122.6(2) . . ?
P2 N2 Si 114.31(15) . . ?
C15 N1 P1 122.5(2) . . ?
C15 N1 Si 124.3(2) . . ?
P1 N1 Si 112.48(15) . . ?
C47 N48 C49 168.9(4) . . ?
C41 N42 C43 174.6(4) . . ?
N2 Si N1 110.24(13) . . ?
N2 Si C1 103.31(14) . . ?
N1 Si C1 103.01(14) . . ?
N2 Si C2 107.60(14) . . ?
N1 Si C2 107.57(14) . . ?
C1 Si C2 124.65(15) . . ?
N2 P2 C28 108.20(14) . . ?
N2 P2 C22 106.96(14) . . ?
C28 P2 C22 101.86(14) . . ?
N2 P2 Ir 104.53(10) . . ?
C28 P2 Ir 122.83(11) . . ?
C22 P2 Ir 111.65(11) . . ?
N1 P1 C9 108.15(15) . . ?
N1 P1 C3 105.97(15) . . ?
C9 P1 C3 103.70(16) . . ?
N1 P1 Ir 106.99(10) . . ?
C9 P1 Ir 115.23(11) . . ?
C3 P1 Ir 116.24(11) . . ?
F3 P3 F4 91.9(2) . . ?
F3 P3 F5 178.44(19) . . ?
F4 P3 F5 89.28(18) . . ?
F3 P3 F2 89.4(2) . . ?
F4 P3 F2 178.26(17) . . ?
F5 P3 F2 89.42(18) . . ?
F3 P3 F1 90.63(16) . . ?
F4 P3 F1 90.46(15) . . ?
F5 P3 F1 90.38(14) . . ?
F2 P3 F1 90.71(14) . . ?
F3 P3 F6 89.56(16) . . ?
F4 P3 F6 90.06(15) . . ?
F5 P3 F6 89.42(14) . . ?
F2 P3 F6 88.78(15) . . ?
F1 P3 F6 179.45(16) . . ?
C53 Cl C53 58.8(5) . 2_656 ?
C47 Ir C41 86.18(13) . . ?
C47 Ir C1 92.82(13) . . ?
C41 Ir C1 175.56(13) . . ?
C47 Ir P1 169.51(10) . . ?
C41 Ir P1 95.38(9) . . ?
C1 Ir P1 84.83(9) . . ?
C47 Ir P2 92.84(10) . . ?
C41 Ir P2 101.56(10) . . ?
C1 Ir P2 82.79(9) . . ?
P1 Ir P2 97.00(3) . . ?
C47 Ir H 82.1(16) . . ?
C41 Ir H 87.7(16) . . ?
C1 Ir H 87.9(16) . . ?
P1 Ir H 87.6(16) . . ?
P2 Ir H 169.2(16) . . ?

_refine_diff_density_max         2.220
_refine_diff_density_min         -1.191
_refine_diff_density_rms         0.102

####################################################################### 
# 
# 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_4PF6
_database_code_depnum_ccdc_archive 'CCDC 2155642'
loop_
_audit_author_name
_audit_author_address
'Vincenzo Passarelli'
;Instituto de Sintesis Quimica y Catalisis Homogenea (CSIC)
Spain
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-04-20 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         
'4 (C50 H57 Cl Ir N4 P2 Si), 3 (C4 H8 O), 4 (P F6)'
_chemical_formula_sum            'C212 H252 Cl4 F24 Ir4 N16 O3 P12 Si4'
_chemical_formula_weight         4922.88

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   46.824(5)
_cell_length_b                   10.9773(11)
_cell_length_c                   25.668(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.1930(10)
_cell_angle_gamma                90
_cell_volume                     11286(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.253
_cell_measurement_theta_max      28.245

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             4976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.579
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5347
_exptl_absorpt_correction_T_max  0.6846
_exptl_absorpt_process_details   
;
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.
;
_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            58271
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         27.102
_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             12421
_reflns_number_gt                10134
_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          
;
 The tert-butyl isonitrile ligand C41-N42-C43-C44-C45-C46 
 presents positional disorder. It was included in the model using two
 sets of atomic coordinates with complementary occupancy factors. 
 Isotropic refinement was applied to all non hydrogen atoms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+35.0598P] 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         12421
_refine_ls_number_parameters     632
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_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
C43B C 0.38477(17) 0.3689(6) 0.1247(3) 0.0381(19) Uiso 0.604(7) 1 d D . P A 1
C44B C 0.3820(3) 0.4706(9) 0.1631(5) 0.047(4) Uiso 0.604(7) 1 d D . P A 1
H44A H 0.3950 0.5415 0.1639 0.071 Uiso 0.604(7) 1 calc R U P A 1
H44B H 0.3908 0.4412 0.2048 0.071 Uiso 0.604(7) 1 calc R U P A 1
H44C H 0.3586 0.4938 0.1452 0.071 Uiso 0.604(7) 1 calc R U P A 1
C45B C 0.3617(2) 0.2622(8) 0.1145(4) 0.058(3) Uiso 0.604(7) 1 d D . P A 1
H45A H 0.3387 0.2917 0.0960 0.087 Uiso 0.604(7) 1 calc R U P A 1
H45B H 0.3685 0.2233 0.1536 0.087 Uiso 0.604(7) 1 calc R U P A 1
H45C H 0.3630 0.2028 0.0873 0.087 Uiso 0.604(7) 1 calc R U P A 1
N42B N 0.37289(18) 0.4254(6) 0.0644(3) 0.0313(17) Uiso 0.604(7) 1 d D . P A 1
C46B C 0.42050(18) 0.3289(8) 0.1487(4) 0.053(2) Uiso 0.604(7) 1 d D . P A 1
H46A H 0.4209 0.2692 0.1208 0.079 Uiso 0.604(7) 1 calc R U P A 1
H46B H 0.4296 0.2920 0.1890 0.079 Uiso 0.604(7) 1 calc R U P A 1
H46C H 0.4340 0.3998 0.1518 0.079 Uiso 0.604(7) 1 calc R U P A 1
C41B C 0.3652(3) 0.4814(10) 0.0200(4) 0.021(3) Uiso 0.604(7) 1 d D . P A 1
C43A C 0.3640(2) 0.3925(9) 0.1095(4) 0.038(3) Uiso 0.396(7) 1 d D . P A 2
C44A C 0.3885(4) 0.4665(14) 0.1670(8) 0.054(6) Uiso 0.396(7) 1 d D . P A 2
H44D H 0.4097 0.4767 0.1684 0.080 Uiso 0.396(7) 1 calc R U P A 2
H44E H 0.3925 0.4228 0.2035 0.080 Uiso 0.396(7) 1 calc R U P A 2
H44F H 0.3789 0.5466 0.1655 0.080 Uiso 0.396(7) 1 calc R U P A 2
C45A C 0.3766(3) 0.2608(11) 0.1195(7) 0.065(4) Uiso 0.396(7) 1 d D . P A 2
H45D H 0.3613 0.2115 0.0839 0.098 Uiso 0.396(7) 1 calc R U P A 2
H45E H 0.3775 0.2276 0.1558 0.098 Uiso 0.396(7) 1 calc R U P A 2
H45F H 0.3989 0.2590 0.1252 0.098 Uiso 0.396(7) 1 calc R U P A 2
N42A N 0.3628(3) 0.4434(9) 0.0556(4) 0.026(2) Uiso 0.396(7) 1 d D . P A 2
C46A C 0.3283(2) 0.3999(12) 0.0963(6) 0.058(4) Uiso 0.396(7) 1 d D . P A 2
H46D H 0.3202 0.4837 0.0854 0.086 Uiso 0.396(7) 1 calc R U P A 2
H46E H 0.3279 0.3753 0.1326 0.086 Uiso 0.396(7) 1 calc R U P A 2
H46F H 0.3140 0.3454 0.0624 0.086 Uiso 0.396(7) 1 calc R U P A 2
C41A C 0.3617(5) 0.4956(17) 0.0160(7) 0.036(7) Uiso 0.396(7) 1 d D . P A 2
C1 C 0.34478(10) 0.7250(4) -0.12179(16) 0.0312(9) Uani 1 1 d . . . . .
H1A H 0.3212 0.7520 -0.1435 0.037 Uiso 1 1 calc R U . . .
H1B H 0.3596 0.7972 -0.1064 0.037 Uiso 1 1 calc R U . . .
C47 C 0.37736(10) 0.7272(4) 0.01490(17) 0.0350(10) Uani 1 1 d . . . . .
C2 C 0.35001(10) 0.6853(4) -0.24192(16) 0.0356(10) Uani 1 1 d . . . . .
H2A H 0.3613 0.7642 -0.2346 0.053 Uiso 1 1 calc R U . . .
H2B H 0.3264 0.6945 -0.2733 0.053 Uiso 1 1 calc R U . . .
H2C H 0.3604 0.6265 -0.2557 0.053 Uiso 1 1 calc R U . . .
C15 C 0.31260(10) 0.4425(4) -0.24616(18) 0.0370(10) Uani 1 1 d . . . . .
C3 C 0.27659(10) 0.4656(4) -0.16637(17) 0.0361(10) Uani 1 1 d . . . . .
C35 C 0.42201(10) 0.4292(4) -0.14994(19) 0.0328(9) Uani 1 1 d . . . . .
H35 H 0.4113 0.3671 -0.1405 0.039 Uiso 1 1 calc R U . . .
C34 C 0.41756(9) 0.5503(3) -0.14075(15) 0.0242(8) Uani 1 1 d . . . . .
C39 C 0.43356(10) 0.6404(4) -0.15411(17) 0.0315(9) Uani 1 1 d . . . . .
H39 H 0.4306 0.7238 -0.1480 0.038 Uiso 1 1 calc R U . . .
C38 C 0.45387(11) 0.6082(4) -0.17653(18) 0.0392(10) Uani 1 1 d . . . . .
H38 H 0.4649 0.6702 -0.1853 0.047 Uiso 1 1 calc R U . . .
C23 C 0.43389(9) 0.7998(3) -0.03623(16) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.4177 0.8092 -0.0783 0.033 Uiso 1 1 calc R U . . .
C27 C 0.45813(10) 0.6815(4) 0.05571(18) 0.0372(10) Uani 1 1 d . . . . .
H27 H 0.4590 0.6096 0.0770 0.045 Uiso 1 1 calc R U . . .
C22 C 0.43441(9) 0.6924(3) -0.00654(16) 0.0267(8) Uani 1 1 d . . . . .
C28 C 0.42952(9) 0.4347(3) -0.01488(16) 0.0240(8) Uani 1 1 d . . . . .
C29 C 0.41706(10) 0.3301(4) -0.00402(18) 0.0312(9) Uani 1 1 d . . . . .
H29 H 0.3949 0.3291 -0.0119 0.037 Uiso 1 1 calc R U . . .
C24 C 0.45645(10) 0.8926(4) -0.00559(18) 0.0321(9) Uani 1 1 d . . . . .
H24 H 0.4558 0.9647 -0.0267 0.039 Uiso 1 1 calc R U . . .
C25 C 0.48002(10) 0.8805(4) 0.05580(19) 0.0360(10) Uani 1 1 d . . . . .
H25 H 0.4958 0.9436 0.0768 0.043 Uiso 1 1 calc R U . . .
C26 C 0.48047(11) 0.7759(4) 0.08634(19) 0.0411(11) Uani 1 1 d . . . . .
H26 H 0.4962 0.7685 0.1287 0.049 Uiso 1 1 calc R U . . .
C33 C 0.46222(10) 0.4318(4) -0.0033(2) 0.0405(11) Uani 1 1 d . . . . .
H33 H 0.4712 0.5023 -0.0110 0.049 Uiso 1 1 calc R U . . .
C32 C 0.48164(10) 0.3278(4) 0.0191(2) 0.0405(11) Uani 1 1 d . . . . .
H32 H 0.5038 0.3274 0.0266 0.049 Uiso 1 1 calc R U . . .
C31 C 0.46892(10) 0.2260(4) 0.03037(19) 0.0365(10) Uani 1 1 d . . . . .
H31 H 0.4823 0.1551 0.0465 0.044 Uiso 1 1 calc R U . . .
C30 C 0.43667(11) 0.2264(4) 0.0183(2) 0.0444(11) Uani 1 1 d . . . . .
H30 H 0.4277 0.1548 0.0253 0.053 Uiso 1 1 calc R U . . .
C36 C 0.44224(10) 0.3982(4) -0.17297(19) 0.0379(10) Uani 1 1 d . . . . .
H36 H 0.4450 0.3150 -0.1796 0.046 Uiso 1 1 calc R U . . .
C37 C 0.45834(10) 0.4877(4) -0.18634(17) 0.0346(10) Uani 1 1 d . . . . .
C20 C 0.33242(12) 0.3755(5) -0.2621(2) 0.0477(13) Uani 1 1 d . . . . .
H20 H 0.3555 0.3639 -0.2331 0.057 Uiso 1 1 calc R U . . .
C9 C 0.33154(10) 0.3021(4) -0.11018(18) 0.0356(10) Uani 1 1 d . . . . .
C10 C 0.32234(11) 0.2532(4) -0.07080(19) 0.0416(11) Uani 1 1 d . . . . .
H10 H 0.3113 0.3028 -0.0563 0.050 Uiso 1 1 calc R U . . .
C11 C 0.32931(14) 0.1322(5) -0.0527(2) 0.0572(15) Uani 1 1 d . . . . .
H11 H 0.3226 0.0992 -0.0264 0.069 Uiso 1 1 calc R U . . .
C14 C 0.34876(11) 0.2296(5) -0.1289(2) 0.0480(12) Uani 1 1 d . . . . .
H14 H 0.3558 0.2625 -0.1547 0.058 Uiso 1 1 calc R U . . .
C50 C 0.36751(16) 0.8984(5) 0.1109(2) 0.0665(17) Uani 1 1 d . . . . .
H50A H 0.3512 0.9418 0.0739 0.100 Uiso 1 1 calc R U . . .
H50B H 0.3736 0.9489 0.1467 0.100 Uiso 1 1 calc R U . . .
H50C H 0.3578 0.8216 0.1139 0.100 Uiso 1 1 calc R U . . .
C49 C 0.39869(14) 0.8716(4) 0.1080(2) 0.0481(13) Uani 1 1 d . . . . .
C52 C 0.41339(14) 0.9873(4) 0.0993(2) 0.0535(13) Uani 1 1 d . . . . .
H52A H 0.4328 0.9669 0.0962 0.080 Uiso 1 1 calc R U . . .
H52B H 0.4203 1.0414 0.1342 0.080 Uiso 1 1 calc R U . . .
H52C H 0.3966 1.0283 0.0620 0.080 Uiso 1 1 calc R U . . .
C51 C 0.42488(16) 0.7989(5) 0.1629(2) 0.0718(19) Uani 1 1 d . . . . .
H51A H 0.4150 0.7226 0.1660 0.108 Uiso 1 1 calc R U . . .
H51B H 0.4327 0.8468 0.2001 0.108 Uiso 1 1 calc R U . . .
H51C H 0.4438 0.7806 0.1577 0.108 Uiso 1 1 calc R U . . .
C12 C 0.34583(16) 0.0597(5) -0.0726(3) 0.0729(19) Uani 1 1 d . . . . .
H12 H 0.3503 -0.0233 -0.0606 0.087 Uiso 1 1 calc R U . . .
C13 C 0.35586(15) 0.1084(6) -0.1101(2) 0.0688(18) Uani 1 1 d . . . . .
H13 H 0.3677 0.0591 -0.1231 0.083 Uiso 1 1 calc R U . . .
C40 C 0.48017(12) 0.4548(5) -0.2117(2) 0.0515(13) Uani 1 1 d . . . . .
H40A H 0.4768 0.3689 -0.2238 0.077 Uiso 1 1 calc R U . . .
H40B H 0.5036 0.4684 -0.1805 0.077 Uiso 1 1 calc R U . . .
H40C H 0.4742 0.5059 -0.2472 0.077 Uiso 1 1 calc R U . . .
C17 C 0.26568(13) 0.4061(6) -0.3469(2) 0.0640(17) Uani 1 1 d . . . . .
H17 H 0.2425 0.4153 -0.3758 0.077 Uiso 1 1 calc R U . . .
C16 C 0.27903(11) 0.4583(5) -0.28931(19) 0.0473(12) Uani 1 1 d . . . . .
H16 H 0.2652 0.5044 -0.2797 0.057 Uiso 1 1 calc R U . . .
C18 C 0.28526(14) 0.3413(6) -0.3629(2) 0.0646(18) Uani 1 1 d . . . . .
C19 C 0.31860(13) 0.3262(5) -0.3196(2) 0.0606(16) Uani 1 1 d . . . . .
H19 H 0.3324 0.2809 -0.3297 0.073 Uiso 1 1 calc R U . . .
C4 C 0.25987(10) 0.5769(5) -0.18107(19) 0.0442(12) Uani 1 1 d . . . . .
H4 H 0.2722 0.6505 -0.1660 0.053 Uiso 1 1 calc R U . . .
C5 C 0.22511(11) 0.5806(6) -0.2179(2) 0.0560(14) Uani 1 1 d . . . . .
H5 H 0.2137 0.6564 -0.2280 0.067 Uiso 1 1 calc R U . . .
C6 C 0.20736(12) 0.4718(7) -0.2398(2) 0.0707(19) Uani 1 1 d . . . . .
H6 H 0.1837 0.4735 -0.2639 0.085 Uiso 1 1 calc R U . . .
C7 C 0.22404(12) 0.3613(6) -0.2266(2) 0.0610(16) Uani 1 1 d . . . . .
H7 H 0.2118 0.2879 -0.2427 0.073 Uiso 1 1 calc R U . . .
C8 C 0.25854(11) 0.3578(5) -0.1900(2) 0.0475(12) Uani 1 1 d . . . . .
H8 H 0.2699 0.2819 -0.1810 0.057 Uiso 1 1 calc R U . . .
C21 C 0.27017(16) 0.2858(8) -0.4262(3) 0.105(3) Uani 1 1 d . . . . .
H21A H 0.2661 0.1988 -0.4244 0.158 Uiso 1 1 calc R U . . .
H21B H 0.2857 0.2962 -0.4407 0.158 Uiso 1 1 calc R U . . .
H21C H 0.2491 0.3268 -0.4542 0.158 Uiso 1 1 calc R U . . .
N1 N 0.32822(8) 0.5008(3) -0.18692(14) 0.0325(8) Uani 1 1 d . . . . .
N2 N 0.39503(7) 0.5836(3) -0.12032(13) 0.0240(6) Uani 1 1 d . . . . .
N48 N 0.38772(10) 0.7948(3) 0.05424(15) 0.0422(9) Uani 1 1 d . . . . .
F1 F 0.41065(8) 0.0668(3) 0.25604(12) 0.0600(8) Uani 1 1 d . . . . .
F2 F 0.39038(9) -0.1122(3) 0.26616(14) 0.0753(10) Uani 1 1 d . . . . .
F3 F 0.44549(8) -0.0949(3) 0.30047(13) 0.0579(8) Uani 1 1 d . . . . .
F4 F 0.42756(8) -0.1110(2) 0.36695(12) 0.0599(8) Uani 1 1 d . . . . .
F5 F 0.44849(7) 0.0668(2) 0.35699(12) 0.0526(7) Uani 1 1 d . . . . .
F6 F 0.39339(7) 0.0521(3) 0.32356(13) 0.0560(7) Uani 1 1 d . . . . .
Si Si 0.35371(3) 0.63021(10) -0.17065(4) 0.0271(2) Uani 1 1 d . . . . .
P1 P 0.32195(2) 0.46283(11) -0.13032(4) 0.0296(2) Uani 1 1 d . . . . .
P2 P 0.40448(2) 0.57096(9) -0.04792(4) 0.0228(2) Uani 1 1 d . . . . .
P3 P 0.41900(3) -0.02270(11) 0.31131(5) 0.0435(3) Uani 1 1 d . . . . .
Cl Cl 0.30767(3) 0.66593(15) -0.04403(5) 0.0618(4) Uani 1 1 d . . . . .
Ir Ir 0.35537(2) 0.59896(2) -0.04914(2) 0.02690(5) Uani 1 1 d D . . . .
C59 C 0.2384(7) 0.128(3) -0.0004(11) 0.220(13) Uiso 0.5 1 d D . P . .
H59A H 0.2321 0.0444 -0.0167 0.264 Uiso 0.5 1 calc R U P . .
H59B H 0.2178 0.1750 -0.0125 0.264 Uiso 0.5 1 calc R U P . .
C58 C 0.2596(5) 0.1255(19) 0.0646(9) 0.134(7) Uiso 0.5 1 d D . P . .
H58A H 0.2626 0.2091 0.0811 0.161 Uiso 0.5 1 calc R U P . .
H58B H 0.2491 0.0753 0.0823 0.161 Uiso 0.5 1 calc R U P . .
C57 C 0.2905(5) 0.0764(19) 0.0802(9) 0.148(8) Uiso 0.5 1 d D . P . .
H57A H 0.2913 -0.0130 0.0858 0.177 Uiso 0.5 1 calc R U P . .
H57B H 0.3091 0.1153 0.1169 0.177 Uiso 0.5 1 calc R U P . .
O56 O 0.2896(4) 0.1129(14) 0.0215(7) 0.162(5) Uiso 0.5 1 d D . P . .
C60 C 0.2572(6) 0.185(2) -0.0228(11) 0.181(10) Uiso 0.5 1 d D . P . .
H60A H 0.2596 0.2743 -0.0156 0.217 Uiso 0.5 1 calc R U P . .
H60B H 0.2487 0.1672 -0.0663 0.217 Uiso 0.5 1 calc R U P . .
O53 O 0.5000 0.034(2) 0.2500 0.160(7) Uiso 0.5 2 d S . P . .
C54 C 0.4983(4) 0.1209(14) 0.2010(7) 0.099(5) Uiso 0.5 1 d . . P . .
H54A H 0.5195 0.1220 0.2010 0.119 Uiso 0.5 1 calc R U P . .
H54B H 0.4795 0.1010 0.1596 0.119 Uiso 0.5 1 calc R U P . .
C55 C 0.4928(7) 0.233(2) 0.2237(9) 0.190(11) Uiso 0.5 1 d . . P . .
H55A H 0.5005 0.3026 0.2093 0.228 Uiso 0.5 1 calc R U P . .
H55B H 0.4687 0.2435 0.2075 0.228 Uiso 0.5 1 calc R U P . .


_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
C43B N42B 1.483(8) . ?
C43B C46B 1.518(9) . ?
C43B C45B 1.522(9) . ?
C43B C44B 1.537(9) . ?
C44B H44A 0.9800 . ?
C44B H44B 0.9800 . ?
C44B H44C 0.9800 . ?
C45B H45A 0.9800 . ?
C45B H45B 0.9800 . ?
C45B H45C 0.9800 . ?
N42B C41B 1.176(8) . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
C41B Ir 2.045(7) . ?
C43A N42A 1.468(11) . ?
C43A C46A 1.523(11) . ?
C43A C45A 1.532(11) . ?
C43A C44A 1.550(12) . ?
C44A H44D 0.9800 . ?
C44A H44E 0.9800 . ?
C44A H44F 0.9800 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
N42A C41A 1.143(12) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C41A Ir 1.913(11) . ?
C1 Si 1.837(4) . ?
C1 Ir 2.163(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C47 N48 1.139(5) . ?
C47 Ir 1.998(4) . ?
C2 Si 1.848(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C15 C16 1.387(6) . ?
C15 C20 1.400(6) . ?
C15 N1 1.451(5) . ?
C3 C4 1.394(6) . ?
C3 C8 1.397(6) . ?
C3 P1 1.826(4) . ?
C35 C34 1.385(5) . ?
C35 C36 1.394(5) . ?
C35 H35 0.9500 . ?
C34 C39 1.387(5) . ?
C34 N2 1.447(4) . ?
C39 C38 1.388(6) . ?
C39 H39 0.9500 . ?
C38 C37 1.382(6) . ?
C38 H38 0.9500 . ?
C23 C24 1.383(5) . ?
C23 C22 1.397(5) . ?
C23 H23 0.9500 . ?
C27 C26 1.391(5) . ?
C27 C22 1.401(5) . ?
C27 H27 0.9500 . ?
C22 P2 1.824(4) . ?
C28 C29 1.380(5) . ?
C28 C33 1.401(5) . ?
C28 P2 1.817(4) . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C24 C25 1.385(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C33 C32 1.385(6) . ?
C33 H33 0.9500 . ?
C32 C31 1.366(6) . ?
C32 H32 0.9500 . ?
C31 C30 1.375(6) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C36 C37 1.386(6) . ?
C36 H36 0.9500 . ?
C37 C40 1.512(6) . ?
C20 C19 1.379(6) . ?
C20 H20 0.9500 . ?
C9 C14 1.384(6) . ?
C9 C10 1.395(6) . ?
C9 P1 1.828(5) . ?
C10 C11 1.388(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(8) . ?
C11 H11 0.9500 . ?
C14 C13 1.397(7) . ?
C14 H14 0.9500 . ?
C50 C49 1.528(7) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 N48 1.465(5) . ?
C49 C52 1.515(6) . ?
C49 C51 1.528(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C12 C13 1.377(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C17 C18 1.379(8) . ?
C17 C16 1.395(6) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C18 C19 1.379(8) . ?
C18 C21 1.524(6) . ?
C19 H19 0.9500 . ?
C4 C5 1.397(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N1 P1 1.677(3) . ?
N1 Si 1.761(4) . ?
N2 P2 1.678(3) . ?
N2 Si 1.757(3) . ?
F1 P3 1.599(3) . ?
F2 P3 1.580(3) . ?
F3 P3 1.614(3) . ?
F4 P3 1.596(3) . ?
F5 P3 1.603(3) . ?
F6 P3 1.613(3) . ?
P1 Ir 2.3761(10) . ?
P2 Ir 2.3037(10) . ?
Cl Ir 2.4190(11) . ?
C59 C60 1.424(18) . ?
C59 C58 1.432(18) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C58 C57 1.394(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C57 O56 1.540(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
O56 C60 1.561(18) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
O53 C54 1.552(18) 2_655 ?
O53 C54 1.552(18) . ?
C54 C55 1.44(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C55 1.16(4) 2_655 ?
C55 C55 46.87(6) 2 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

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
N42B C43B C46B 106.4(6) . . ?
N42B C43B C45B 107.0(6) . . ?
C46B C43B C45B 112.5(6) . . ?
N42B C43B C44B 104.8(7) . . ?
C46B C43B C44B 113.0(7) . . ?
C45B C43B C44B 112.4(7) . . ?
C43B C44B H44A 109.5 . . ?
C43B C44B H44B 109.5 . . ?
H44A C44B H44B 109.5 . . ?
C43B C44B H44C 109.5 . . ?
H44A C44B H44C 109.5 . . ?
H44B C44B H44C 109.5 . . ?
C43B C45B H45A 109.5 . . ?
C43B C45B H45B 109.5 . . ?
H45A C45B H45B 109.5 . . ?
C43B C45B H45C 109.5 . . ?
H45A C45B H45C 109.5 . . ?
H45B C45B H45C 109.5 . . ?
C41B N42B C43B 172.8(9) . . ?
C43B C46B H46A 109.5 . . ?
C43B C46B H46B 109.5 . . ?
H46A C46B H46B 109.5 . . ?
C43B C46B H46C 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
N42B C41B Ir 171.8(10) . . ?
N42A C43A C46A 105.6(9) . . ?
N42A C43A C45A 109.9(9) . . ?
C46A C43A C45A 111.7(9) . . ?
N42A C43A C44A 110.1(11) . . ?
C46A C43A C44A 111.8(9) . . ?
C45A C43A C44A 107.6(9) . . ?
C43A C44A H44D 109.5 . . ?
C43A C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C43A C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C43A C45A H45D 109.5 . . ?
C43A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C43A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C41A N42A C43A 172.3(15) . . ?
C43A C46A H46D 109.5 . . ?
C43A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C43A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
N42A C41A Ir 171.5(17) . . ?
Si C1 Ir 101.20(18) . . ?
Si C1 H1A 111.5 . . ?
Ir C1 H1A 111.5 . . ?
Si C1 H1B 111.5 . . ?
Ir C1 H1B 111.5 . . ?
H1A C1 H1B 109.3 . . ?
N48 C47 Ir 171.7(4) . . ?
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 . . ?
C16 C15 C20 118.7(4) . . ?
C16 C15 N1 122.0(4) . . ?
C20 C15 N1 119.1(4) . . ?
C4 C3 C8 119.8(4) . . ?
C4 C3 P1 119.6(3) . . ?
C8 C3 P1 119.3(4) . . ?
C34 C35 C36 120.2(4) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C34 C39 119.6(4) . . ?
C35 C34 N2 120.4(3) . . ?
C39 C34 N2 119.9(3) . . ?
C34 C39 C38 119.6(4) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C37 C38 C39 121.4(4) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C26 C27 C22 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
C23 C22 C27 118.3(3) . . ?
C23 C22 P2 120.5(3) . . ?
C27 C22 P2 121.2(3) . . ?
C29 C28 C33 117.9(3) . . ?
C29 C28 P2 122.8(3) . . ?
C33 C28 P2 119.2(3) . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C32 C33 C28 121.1(4) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C31 C32 C33 119.8(4) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 C40 120.5(4) . . ?
C36 C37 C40 120.9(4) . . ?
C19 C20 C15 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C14 C9 C10 119.0(5) . . ?
C14 C9 P1 123.9(4) . . ?
C10 C9 P1 117.0(3) . . ?
C11 C10 C9 120.2(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.5(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C9 C14 C13 120.3(5) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
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 . . ?
N48 C49 C52 107.9(4) . . ?
N48 C49 C51 106.9(4) . . ?
C52 C49 C51 111.4(5) . . ?
N48 C49 C50 106.2(4) . . ?
C52 C49 C50 111.4(4) . . ?
C51 C49 C50 112.8(4) . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 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 . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C19 C18 C17 118.2(4) . . ?
C19 C18 C21 121.1(5) . . ?
C17 C18 C21 120.7(5) . . ?
C18 C19 C20 121.5(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.1(5) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 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 . . ?
C15 N1 P1 125.4(3) . . ?
C15 N1 Si 121.1(3) . . ?
P1 N1 Si 113.34(17) . . ?
C34 N2 P2 123.9(2) . . ?
C34 N2 Si 122.6(2) . . ?
P2 N2 Si 113.35(17) . . ?
C47 N48 C49 172.1(5) . . ?
N2 Si N1 107.00(16) . . ?
N2 Si C1 102.52(16) . . ?
N1 Si C1 104.65(18) . . ?
N2 Si C2 109.04(17) . . ?
N1 Si C2 108.95(18) . . ?
C1 Si C2 123.55(19) . . ?
N1 P1 C3 103.68(17) . . ?
N1 P1 C9 110.93(19) . . ?
C3 P1 C9 102.1(2) . . ?
N1 P1 Ir 105.80(12) . . ?
C3 P1 Ir 119.94(15) . . ?
C9 P1 Ir 113.91(13) . . ?
N2 P2 C28 108.71(16) . . ?
N2 P2 C22 105.48(17) . . ?
C28 P2 C22 102.38(17) . . ?
N2 P2 Ir 106.58(11) . . ?
C28 P2 Ir 120.95(13) . . ?
C22 P2 Ir 111.77(13) . . ?
F2 P3 F4 90.18(18) . . ?
F2 P3 F1 90.39(17) . . ?
F4 P3 F1 179.4(2) . . ?
F2 P3 F5 179.0(2) . . ?
F4 P3 F5 89.76(16) . . ?
F1 P3 F5 89.68(16) . . ?
F2 P3 F6 91.49(19) . . ?
F4 P3 F6 90.13(16) . . ?
F1 P3 F6 89.74(16) . . ?
F5 P3 F6 89.49(16) . . ?
F2 P3 F3 90.20(18) . . ?
F4 P3 F3 89.80(16) . . ?
F1 P3 F3 90.31(16) . . ?
F5 P3 F3 88.82(16) . . ?
F6 P3 F3 178.31(18) . . ?
C41A Ir C47 85.3(7) . . ?
C47 Ir C41B 86.7(3) . . ?
C41A Ir C1 174.6(6) . . ?
C47 Ir C1 92.79(16) . . ?
C41B Ir C1 179.3(4) . . ?
C41A Ir P2 102.0(6) . . ?
C47 Ir P2 89.85(12) . . ?
C41B Ir P2 97.5(3) . . ?
C1 Ir P2 83.04(11) . . ?
C41A Ir P1 97.3(7) . . ?
C47 Ir P1 171.66(12) . . ?
C41B Ir P1 96.6(3) . . ?
C1 Ir P1 83.89(11) . . ?
P2 Ir P1 97.32(3) . . ?
C41A Ir Cl 82.0(6) . . ?
C47 Ir Cl 80.68(13) . . ?
C41B Ir Cl 86.8(3) . . ?
C1 Ir Cl 92.65(11) . . ?
P2 Ir Cl 169.42(4) . . ?
P1 Ir Cl 91.80(4) . . ?
C60 C59 C58 106(2) . . ?
C60 C59 H59A 110.5 . . ?
C58 C59 H59A 110.5 . . ?
C60 C59 H59B 110.5 . . ?
C58 C59 H59B 110.5 . . ?
H59A C59 H59B 108.7 . . ?
C57 C58 C59 109(2) . . ?
C57 C58 H58A 109.8 . . ?
C59 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C59 C58 H58B 109.8 . . ?
H58A C58 H58B 108.3 . . ?
C58 C57 O56 96.9(15) . . ?
C58 C57 H57A 112.4 . . ?
O56 C57 H57A 112.4 . . ?
C58 C57 H57B 112.4 . . ?
O56 C57 H57B 112.4 . . ?
H57A C57 H57B 109.9 . . ?
C57 O56 C60 111.7(16) . . ?
C59 C60 O56 92.9(19) . . ?
C59 C60 H60A 113.1 . . ?
O56 C60 H60A 113.1 . . ?
C59 C60 H60B 113.1 . . ?
O56 C60 H60B 113.1 . . ?
H60A C60 H60B 110.5 . . ?
C54 O53 C54 103.7(18) 2_655 . ?
C55 C54 O53 98.3(16) . . ?
C55 C54 H54A 112.1 . . ?
O53 C54 H54A 112.1 . . ?
C55 C54 H54B 112.1 . . ?
O53 C54 H54B 112.1 . . ?
H54A C54 H54B 109.7 . . ?
C55 C55 C54 110.8(18) 2_655 . ?
C55 C55 C55 87(3) 2_655 2 ?
C54 C55 C55 113.3(14) . 2 ?
C55 C55 H55A 109.5 2_655 . ?
C54 C55 H55A 109.5 . . ?
C55 C55 H55A 124.1 2 . ?
C55 C55 H55B 109.5 2_655 . ?
C54 C55 H55B 109.5 . . ?
C55 C55 H55B 23.4 2 . ?
H55A C55 H55B 108.1 . . ?

_refine_diff_density_max         1.485
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.098


# start Validation Reply Form
_vrf_PLAT201_4PF6                
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6 Report
RESPONSE: The tert-butyl isonitrile ligand C41-N42-C43-C44-C45-C46 
 presents positional disorder. It was included in the model using two
 sets of atomic coordinates with complementary occupancy factors. 
 Isotropic refinement was applied to all non hydrogen atoms.
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# end Validation Reply Form
