#------------------------------------------------------------------------------
#$Date: 2022-07-26 01:55:29 +0300 (Tue, 26 Jul 2022) $
#$Revision: 276929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/07/7710796.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_7710796
loop_
_publ_author_name
'Palmese, Marco'
'Pérez-Torrente, Jesús J.'
'Passarelli, Vincenzo'
_publ_section_title
;
 Cyclometalated iridium complexes based on monodentate aminophosphanes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02081E
_journal_year                    2022
_chemical_formula_moiety         'C30 H38 Cl Ir N P Si'
_chemical_formula_sum            'C30 H38 Cl Ir N P Si'
_chemical_formula_weight         699.371
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2022-07-12
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.05.31 svn.r152b0213 for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                86.096(1)
_cell_angle_beta                 74.770(1)
_cell_angle_gamma                76.941(1)
_cell_formula_units_Z            2
_cell_length_a                   9.416(1)
_cell_length_b                   10.5553(11)
_cell_length_c                   14.9182(16)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.363
_cell_measurement_theta_min      2.286
_cell_volume                     1393.6(3)
_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    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_measurement_device_type  'Bruker APEX DUO system'
_diffrn_measurement_method       'ω and φ rotations with narrow frames'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.9994
_diffrn_reflns_Laue_measured_fraction_max 0.9917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18124
_diffrn_reflns_point_group_measured_fraction_full 0.9994
_diffrn_reflns_point_group_measured_fraction_max 0.9917
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    5.007
_exptl_absorpt_correction_T_max  0.3302
_exptl_absorpt_correction_T_min  0.2449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Multi-scan correction included in APEX2 package (Bruker AXS, 2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       prism
_exptl_crystal_F_000             695.123
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.0916
_refine_diff_density_min         -0.4431
_refine_diff_density_rms         0.0664
_refine_ls_d_res_high            0.7479
_refine_ls_d_res_low             14.3936
_refine_ls_goodness_of_fit_ref   1.0640
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     658
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.0622
_refine_ls_R_factor_all          0.0122
_refine_ls_R_factor_gt           0.0115
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0098P)²+0.2920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0259
_refine_ls_wR_factor_ref         0.0261
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                6719
_reflns_number_total             6925
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2dt02081e3.cif
_cod_data_source_block           cmpd_2_VPX149
_cod_database_code               7710796
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C28, H28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22, H22a, H22b, H22c
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
_atom_site_refinement_flags_adp
C28 C 0.27852(15) 0.11780(13) 0.45951(10) 0.0151(3) Uani 1.000000 . U
H28 H 0.2558(19) 0.0400(15) 0.4230(12) 0.021(4) Uani 1.000000 . U
C27 C 0.42745(16) 0.13957(14) 0.42522(10) 0.0153(3) Uani 1.000000 . .
H27 H 0.5038(19) 0.0823(17) 0.3666(12) 0.029(4) Uani 1.000000 . .
C26 C 0.51178(17) 0.18441(15) 0.48727(11) 0.0180(3) Uani 1.000000 . .
H26a H 0.4732(19) 0.1479(17) 0.5559(12) 0.029(4) Uani 1.000000 . .
H26b H 0.6270(19) 0.1391(18) 0.4623(13) 0.035(5) Uani 1.000000 . .
C25 C 0.49033(17) 0.33307(15) 0.48674(12) 0.0194(3) Uani 1.000000 . .
H25a H 0.502(2) 0.3648(19) 0.5527(15) 0.042(5) Uani 1.000000 . .
H25b H 0.574(2) 0.3655(18) 0.4288(14) 0.039(5) Uani 1.000000 . .
C24 C 0.33943(16) 0.40386(14) 0.47246(10) 0.0163(3) Uani 1.000000 . .
H24 H 0.339(2) 0.4941(16) 0.4369(13) 0.033(5) Uani 1.000000 . .
C23 C 0.20173(16) 0.37536(15) 0.52036(10) 0.0168(3) Uani 1.000000 . .
H23 H 0.099(2) 0.4485(17) 0.5209(13) 0.034(5) Uani 1.000000 . .
C30 C 0.18575(18) 0.27300(15) 0.59628(10) 0.0184(3) Uani 1.000000 . .
H30a H 0.275(2) 0.2660(18) 0.6307(13) 0.036(5) Uani 1.000000 . .
H30b H 0.081(2) 0.3062(19) 0.6471(12) 0.043(5) Uani 1.000000 . .
C29 C 0.18690(18) 0.13999(15) 0.55918(11) 0.0194(3) Uani 1.000000 . .
H29a H 0.074(2) 0.1365(19) 0.5606(12) 0.038(5) Uani 1.000000 . .
H29b H 0.229(2) 0.062(2) 0.6048(13) 0.043(6) Uani 1.000000 . .
C4 C 0.33599(15) 0.01154(13) 0.24656(9) 0.0144(3) Uani 1.000000 . .
C5 C 0.22279(18) -0.05918(14) 0.27711(10) 0.0182(3) Uani 1.000000 . .
H5 H 0.106(2) -0.0103(17) 0.2922(12) 0.031(5) Uani 1.000000 . .
C6 C 0.25792(18) -0.19382(15) 0.28661(11) 0.0212(3) Uani 1.000000 . .
H6 H 0.172(2) -0.2466(17) 0.3132(14) 0.040(5) Uani 1.000000 . .
C7 C 0.40776(18) -0.26072(15) 0.26528(11) 0.0219(3) Uani 1.000000 . .
H7 H 0.436(2) -0.3645(18) 0.2708(15) 0.044(5) Uani 1.000000 . .
C8 C 0.52170(18) -0.19175(15) 0.23518(11) 0.0215(3) Uani 1.000000 . .
H8 H 0.639(2) -0.2433(18) 0.2188(13) 0.038(5) Uani 1.000000 . .
C9 C 0.48664(17) -0.05662(14) 0.22613(10) 0.0179(3) Uani 1.000000 . .
H9 H 0.5751(19) -0.0072(17) 0.2024(12) 0.033(5) Uani 1.000000 . .
C10 C 0.42452(15) 0.23467(14) 0.14709(10) 0.0160(3) Uani 1.000000 . .
C11 C 0.47451(17) 0.16544(16) 0.06335(10) 0.0205(3) Uani 1.000000 . .
H11 H 0.433(2) 0.0786(19) 0.0555(13) 0.042(6) Uani 1.000000 . .
C12 C 0.57979(18) 0.20445(17) -0.01165(11) 0.0248(3) Uani 1.000000 . .
H12 H 0.619(2) 0.153(2) -0.0761(13) 0.047(6) Uani 1.000000 . .
C13 C 0.63686(19) 0.31297(18) -0.00435(12) 0.0297(4) Uani 1.000000 . .
H13 H 0.713(2) 0.344(2) -0.0647(13) 0.046(6) Uani 1.000000 . .
C14 C 0.5897(2) 0.38140(18) 0.07865(12) 0.0296(4) Uani 1.000000 . .
H14 H 0.632(2) 0.470(2) 0.0830(15) 0.052(6) Uani 1.000000 . .
C15 C 0.48454(17) 0.34242(15) 0.15391(11) 0.0223(3) Uani 1.000000 . .
H15 H 0.451(3) 0.398(2) 0.2205(14) 0.055(7) Uani 1.000000 . .
C16 C 0.12272(15) 0.21777(14) 0.11635(10) 0.0157(3) Uani 1.000000 . .
C21 C 0.13013(17) 0.10092(15) 0.07494(10) 0.0192(3) Uani 1.000000 . .
H21 H 0.142(2) 0.0116(19) 0.1154(13) 0.040(5) Uani 1.000000 . .
C20 C 0.12236(18) 0.10012(16) -0.01684(11) 0.0217(3) Uani 1.000000 . .
H20 H 0.131(2) 0.0101(19) -0.0474(13) 0.044(5) Uani 1.000000 . .
C19 C 0.10100(16) 0.21501(15) -0.06806(10) 0.0206(3) Uani 1.000000 . .
C18 C 0.10089(18) 0.33020(16) -0.02745(11) 0.0227(3) Uani 1.000000 . .
H18 H 0.092(2) 0.4174(18) -0.0678(12) 0.038(5) Uani 1.000000 . .
C17 C 0.11314(17) 0.33184(15) 0.06342(10) 0.0187(3) Uani 1.000000 . .
H17 H 0.117(2) 0.4201(18) 0.0955(12) 0.030(5) Uani 1.000000 . .
C22 C 0.0735(2) 0.21509(19) -0.16276(12) 0.0293(4) Uani 1.000000 . U
H22a H 0.157(2) 0.145(2) -0.2087(13) 0.040(4) Uani 1.000000 . U
H22b H -0.030(2) 0.188(2) -0.1588(15) 0.054(5) Uani 1.000000 . U
H22c H 0.073(3) 0.311(2) -0.1949(14) 0.050(5) Uani 1.000000 . U
C3 C -0.16291(18) 0.43640(16) 0.26435(13) 0.0233(3) Uani 1.000000 . .
H3a H -0.101(3) 0.505(2) 0.2797(19) 0.064(8) Uani 1.000000 . .
H3b H -0.179(2) 0.451(2) 0.1951(14) 0.049(6) Uani 1.000000 . .
H3c H -0.275(2) 0.456(2) 0.3099(15) 0.066(8) Uani 1.000000 . .
C2 C -0.18074(18) 0.15971(18) 0.24789(12) 0.0227(3) Uani 1.000000 . .
H2a H -0.188(2) 0.179(2) 0.1751(14) 0.045(6) Uani 1.000000 . .
H2b H -0.134(2) 0.056(2) 0.2573(16) 0.050(6) Uani 1.000000 . .
H2c H -0.300(2) 0.186(2) 0.2892(13) 0.046(6) Uani 1.000000 . .
C1 C -0.07639(17) 0.23358(17) 0.40916(11) 0.0207(3) Uani 1.000000 . .
H1a H -0.036(3) 0.127(2) 0.4243(17) 0.060(7) Uani 1.000000 . .
H1b H -0.011(2) 0.291(2) 0.4316(14) 0.056(7) Uani 1.000000 . .
H1c H -0.193(2) 0.268(3) 0.4485(15) 0.063(8) Uani 1.000000 . .
N N 0.11798(13) 0.22367(12) 0.21340(8) 0.0151(2) Uani 1.000000 . .
Si Si -0.07031(4) 0.26466(4) 0.28395(3) 0.01573(8) Uani 1.000000 . .
P P 0.28229(4) 0.18965(3) 0.24543(2) 0.01293(7) Uani 1.000000 . .
Ir Ir 0.271061(5) 0.290797(5) 0.379872(3) 0.011633(19) Uani 1.000000 . .
Cl Cl 0.16816(4) 0.49115(3) 0.31657(2) 0.01780(7) Uani 1.000000 . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ir -1.30390 7.98111 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C27 C28 H28 113.7(9) . . ?
C29 C28 H28 115.6(9) . . ?
C29 C28 C27 124.04(13) . . ?
Ir C28 H28 111.1(8) . . ?
Ir C28 C27 70.70(8) . . ?
Ir C28 C29 112.68(10) . . ?
H27 C27 C28 118.9(9) . . ?
C26 C27 C28 122.60(13) . . ?
C26 C27 H27 112.2(9) . . ?
Ir C27 C28 69.86(8) . . ?
Ir C27 H27 111.0(9) . . ?
Ir C27 C26 114.33(10) . . ?
H26a C26 C27 108.0(9) . . ?
H26b C26 C27 106.7(10) . . ?
H26b C26 H26a 107.6(14) . . ?
C25 C26 C27 112.13(12) . . ?
C25 C26 H26a 111.2(9) . . ?
C25 C26 H26b 111.0(9) . . ?
H25a C25 C26 109.8(10) . . ?
H25b C25 C26 110.8(10) . . ?
H25b C25 H25a 109.0(15) . . ?
C24 C25 C26 113.22(12) . . ?
C24 C25 H25a 108.8(11) . . ?
C24 C25 H25b 105.0(10) . . ?
H24 C24 C25 115.4(10) . . ?
C23 C24 C25 124.41(14) . . ?
C23 C24 H24 118.3(10) . . ?
Ir C24 C25 109.27(9) . . ?
Ir C24 H24 102.3(10) . . ?
Ir C24 C23 72.44(8) . . ?
H23 C23 C24 118.2(10) . . ?
C30 C23 C24 123.58(14) . . ?
C30 C23 H23 115.1(10) . . ?
Ir C23 C24 70.62(8) . . ?
Ir C23 H23 104.6(10) . . ?
Ir C23 C30 112.39(10) . . ?
H30a C30 C23 108.5(10) . . ?
H30b C30 C23 108.1(10) . . ?
H30b C30 H30a 106.9(15) . . ?
C29 C30 C23 112.47(12) . . ?
C29 C30 H30a 111.3(10) . . ?
C29 C30 H30b 109.4(11) . . ?
C30 C29 C28 112.91(12) . . ?
H29a C29 C28 106.8(10) . . ?
H29a C29 C30 108.4(10) . . ?
H29b C29 C28 110.6(10) . . ?
H29b C29 C30 109.5(11) . . ?
H29b C29 H29a 108.5(15) . . ?
C9 C4 C5 118.35(13) . . ?
P C4 C5 118.80(11) . . ?
P C4 C9 122.59(10) . . ?
H5 C5 C4 120.3(9) . . ?
C6 C5 C4 121.18(14) . . ?
C6 C5 H5 118.5(9) . . ?
H6 C6 C5 121.1(9) . . ?
C7 C6 C5 120.03(15) . . ?
C7 C6 H6 118.8(9) . . ?
H7 C7 C6 120.5(11) . . ?
C8 C7 C6 119.49(15) . . ?
C8 C7 H7 120.0(11) . . ?
H8 C8 C7 119.8(10) . . ?
C9 C8 C7 120.54(15) . . ?
C9 C8 H8 119.6(10) . . ?
C8 C9 C4 120.40(14) . . ?
H9 C9 C4 120.8(10) . . ?
H9 C9 C8 118.8(10) . . ?
C15 C10 C11 118.51(13) . . ?
P C10 C11 121.93(11) . . ?
P C10 C15 119.55(11) . . ?
H11 C11 C10 121.1(10) . . ?
C12 C11 C10 120.70(15) . . ?
C12 C11 H11 118.2(10) . . ?
H12 C12 C11 122.0(11) . . ?
C13 C12 C11 120.17(16) . . ?
C13 C12 H12 117.8(11) . . ?
H13 C13 C12 118.5(11) . . ?
C14 C13 C12 119.69(16) . . ?
C14 C13 H13 121.7(11) . . ?
H14 C14 C13 119.3(11) . . ?
C15 C14 C13 120.26(16) . . ?
C15 C14 H14 120.3(11) . . ?
C14 C15 C10 120.65(15) . . ?
H15 C15 C10 120.7(11) . . ?
H15 C15 C14 118.6(11) . . ?
C17 C16 C21 119.02(13) . . ?
N C16 C21 121.47(13) . . ?
N C16 C17 119.45(13) . . ?
H21 C21 C16 119.1(10) . . ?
C20 C21 C16 120.08(14) . . ?
C20 C21 H21 120.9(10) . . ?
H20 C20 C21 118.9(11) . . ?
C19 C20 C21 121.27(15) . . ?
C19 C20 H20 119.9(11) . . ?
C18 C19 C20 117.99(14) . . ?
C22 C19 C20 120.82(15) . . ?
C22 C19 C18 121.15(15) . . ?
H18 C18 C19 118.4(10) . . ?
C17 C18 C19 121.17(15) . . ?
C17 C18 H18 120.4(10) . . ?
C18 C17 C16 120.19(14) . . ?
H17 C17 C16 117.5(9) . . ?
H17 C17 C18 122.3(9) . . ?
H22a C22 C19 113.1(10) . . ?
H22b C22 C19 111.0(12) . . ?
H22b C22 H22a 104.5(16) . . ?
H22c C22 C19 109.8(11) . . ?
H22c C22 H22a 108.2(15) . . ?
H22c C22 H22b 110.1(17) . . ?
H3b C3 H3a 111.6(18) . . ?
H3c C3 H3a 109(2) . . ?
H3c C3 H3b 105.1(17) . . ?
Si C3 H3a 111.5(12) . . ?
Si C3 H3b 111.5(11) . . ?
Si C3 H3c 108.0(11) . . ?
H2b C2 H2a 109.6(16) . . ?
H2c C2 H2a 104.0(15) . . ?
H2c C2 H2b 110.0(17) . . ?
Si C2 H2a 112.1(11) . . ?
Si C2 H2b 111.8(11) . . ?
Si C2 H2c 109.0(11) . . ?
H1b C1 H1a 110.6(18) . . ?
H1c C1 H1a 110.1(18) . . ?
H1c C1 H1b 106.2(18) . . ?
Si C1 H1a 112.0(13) . . ?
Si C1 H1b 110.6(11) . . ?
Si C1 H1c 107.3(12) . . ?
Si N C16 111.98(9) . . ?
P N C16 118.78(9) . . ?
P N Si 129.23(7) . . ?
C2 Si C3 106.55(8) . . ?
C1 Si C3 110.84(8) . . ?
C1 Si C2 108.80(8) . . ?
N Si C3 111.68(7) . . ?
N Si C2 107.62(7) . . ?
N Si C1 111.15(6) . . ?
C10 P C4 103.06(6) . . ?
N P C4 104.48(6) . . ?
N P C10 106.57(6) . . ?
Ir P C4 115.98(5) . . ?
Ir P C10 111.79(5) . . ?
Ir P N 113.93(4) . . ?
C27 Ir C28 39.44(5) . . y
C24 Ir C28 97.33(5) . . y
C24 Ir C27 81.37(5) . . y
C23 Ir C28 80.81(5) . . y
C23 Ir C27 89.12(6) . . y
C23 Ir C24 36.94(5) . . y
P Ir C28 93.87(4) . . y
P Ir C27 95.63(4) . . y
P Ir C24 157.90(4) . . y
P Ir C23 165.05(4) . . y
Cl Ir C28 158.99(4) . . y
Cl Ir C27 160.70(4) . . y
Cl Ir C24 87.19(4) . . y
Cl Ir C23 91.03(4) . . y
Cl Ir P 89.136(12) . . y
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
C28 H28 1.104(16) . ?
C28 C27 1.4260(19) . ?
C28 C29 1.514(2) . ?
C28 Ir 2.1074(14) . y
C27 H27 1.091(18) . ?
C27 C26 1.526(2) . ?
C27 Ir 2.1185(14) . y
C26 H26a 1.069(17) . ?
C26 H26b 1.059(17) . ?
C26 C25 1.536(2) . ?
C25 H25a 1.10(2) . ?
C25 H25b 1.100(18) . ?
C25 C24 1.510(2) . ?
C24 H24 1.058(16) . ?
C24 C23 1.394(2) . ?
C24 Ir 2.1875(14) . y
C23 H23 1.088(17) . ?
C23 C30 1.513(2) . ?
C23 Ir 2.2108(14) . y
C30 H30a 1.081(18) . ?
C30 H30b 1.073(18) . ?
C30 C29 1.541(2) . ?
C29 H29a 1.067(18) . ?
C29 H29b 1.103(18) . ?
C4 C5 1.3997(19) . ?
C4 C9 1.401(2) . ?
C4 P 1.8334(14) . ?
C5 H5 1.073(18) . ?
C5 C6 1.391(2) . ?
C6 H6 1.058(19) . ?
C6 C7 1.391(2) . ?
C7 H7 1.070(18) . ?
C7 C8 1.392(2) . ?
C8 H8 1.084(19) . ?
C8 C9 1.395(2) . ?
C9 H9 1.052(17) . ?
C10 C11 1.406(2) . ?
C10 C15 1.400(2) . ?
C10 P 1.8254(14) . ?
C11 H11 1.098(19) . ?
C11 C12 1.394(2) . ?
C12 H12 1.071(19) . ?
C12 C13 1.392(2) . ?
C13 H13 1.076(17) . ?
C13 C14 1.393(3) . ?
C14 H14 1.11(2) . ?
C14 C15 1.396(2) . ?
C15 H15 1.123(19) . ?
C16 C21 1.396(2) . ?
C16 C17 1.393(2) . ?
C16 N 1.4419(18) . ?
C21 H21 1.084(18) . ?
C21 C20 1.391(2) . ?
C20 H20 1.060(19) . ?
C20 C19 1.393(2) . ?
C19 C18 1.395(2) . ?
C19 C22 1.502(2) . ?
C18 H18 1.065(18) . ?
C18 C17 1.392(2) . ?
C17 H17 1.089(19) . ?
C22 H22a 1.07(2) . ?
C22 H22b 1.06(2) . ?
C22 H22c 1.09(2) . ?
C3 H3a 1.10(2) . ?
C3 H3b 1.08(2) . ?
C3 H3c 1.077(18) . ?
C3 Si 1.8653(17) . ?
C2 H2a 1.11(2) . ?
C2 H2b 1.10(2) . ?
C2 H2c 1.111(19) . ?
C2 Si 1.8690(16) . ?
C1 H1a 1.13(2) . ?
C1 H1b 1.076(19) . ?
C1 H1c 1.09(2) . ?
C1 Si 1.8624(16) . ?
N Si 1.7814(12) . ?
N P 1.6926(12) . ?
P Ir 2.3028(4) . y
Ir Cl 2.3634(4) . y
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 C27 C26 C25 -93.11(15) . . . . ?
C28 C29 C30 C23 29.48(15) . . . . ?
C27 C26 C25 C24 30.95(14) . . . . ?
C26 C25 C24 C23 47.45(17) . . . . ?
C26 C25 C24 Ir -34.04(14) . . . . ?
C25 C24 C23 C30 2.84(17) . . . . ?
C25 C24 C23 Ir -101.70(15) . . . . ?
C24 C23 C30 C29 -93.58(15) . . . . ?
C4 C5 C6 C7 -0.25(17) . . . . ?
C4 C9 C8 C7 -0.49(17) . . . . ?
C4 P N C16 -79.72(9) . . . . ?
C4 P N Si 98.82(5) . . . . ?
C5 C6 C7 C8 0.51(18) . . . . ?
C6 C7 C8 C9 -0.14(18) . . . . ?
C10 C11 C12 C13 0.02(19) . . . . ?
C10 C15 C14 C13 -0.24(19) . . . . ?
C10 P N C16 28.96(9) . . . . ?
C10 P N Si -152.50(6) . . . . ?
C11 C12 C13 C14 0.8(2) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C16 C21 C20 C19 -2.65(17) . . . . ?
C16 C17 C18 C19 -1.32(17) . . . . ?
C16 N P Ir 152.72(9) . . . . ?
C21 C20 C19 C18 5.56(18) . . . . ?
C21 C20 C19 C22 -172.31(15) . . . . ?
C20 C19 C18 C17 -3.58(17) . . . . ?
loop_
_restr_rigu_atom_site_label_1
_restr_rigu_atom_site_label_2
_restr_rigu_target_weight_param
_restr_rigu_u13_diff
_restr_rigu_u23_diff
_restr_rigu_u33_diff
C28 H28 0.004000 0.001122 0.002633 0.001567
C22 H22a 0.004000 -0.005835 0.002294 -0.008979
C22 H22b 0.004000 0.000352 -0.000346 -0.008360
C22 H22c 0.004000 -0.000108 -0.000868 -0.006391
H22a H22b 0.004000 0.007050 -0.014523 -0.003535
H22a H22c 0.004000 0.009771 0.012047 -0.000678
H22b H22c 0.004000 -0.025147 0.003104 0.001232
