#------------------------------------------------------------------------------
#$Date: 2022-04-22 01:57:04 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710105.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7710105
loop_
_publ_author_name
'Palmese, Marco'
'Pérez-Torrente, Jesús J.'
'Passarelli, Vincenzo'
_publ_section_title
;
 Synthesis and reactivity of an iridium complex based on a tridentate
 aminophosphano ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00794K
_journal_year                    2022
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-03-01 deposited with the CCDC.	2022-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.8810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.3517(10)
_cell_length_b                   11.6078(7)
_cell_length_c                   28.9040(17)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.518
_cell_measurement_theta_min      2.239
_cell_volume                     5473.6(6)
_computing_cell_refinement       'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_data_collection       'SMART in APEX2 (Bruker AXS,2008)'
_computing_data_reduction        'SAINT+ in APEX2 (Bruker AXS,2008)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            61703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    2.675
_exptl_absorpt_correction_T_max  0.5410
_exptl_absorpt_correction_T_min  0.4437
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11193
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0201P)²+6.1168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10030
_reflns_number_total             11193
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00794k2.cif
_cod_data_source_block           7BF4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7710105
_shelx_shelxl_version_number     2014/7
_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'
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 . . . .
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'
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) . . ?
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) . ?
