#------------------------------------------------------------------------------
#$Date: 2022-04-22 01:57:04 +0300 (Fri, 22 Apr 2022) $
#$Revision: 274632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/01/7710107.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_7710107
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
'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
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_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                 121.1930(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   46.824(5)
_cell_length_b                   10.9773(11)
_cell_length_c                   25.668(3)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.245
_cell_measurement_theta_min      2.253
_cell_volume                     11286(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            58271
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         1.915
_exptl_absorpt_coefficient_mu    2.579
_exptl_absorpt_correction_T_max  0.6846
_exptl_absorpt_correction_T_min  0.5347
_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    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             4976
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         12421
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0364
_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)+(0.0273P)²+35.0598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10134
_reflns_number_total             12421
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00794k2.cif
_cod_data_source_block           4PF6
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710107
_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, -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'
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 . .
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'
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 . . ?
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 . ?
