#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:17:29 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128730.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_7128730
loop_
_publ_author_name
'Li, Jinhua'
'Lu, Zhengyu'
'Hua, Yuhui'
'Chen, Dafa'
'Xia, Haiping'
_publ_section_title
;
 Carbolong chemistry: nucleophilic aromatic substitution of a triflate
 functionalized iridapentalene.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8464
_journal_page_last               8467
_journal_paper_doi               10.1039/d1cc03261e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C59 H48 Br Ir N O5 P2, C F3 O3 S, C H2 Cl2'
_chemical_formula_sum            'C61 H50 Br Cl2 F3 Ir N O8 P2 S'
_chemical_formula_weight         1419.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-17 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.9280(10)
_cell_angle_beta                 96.0420(10)
_cell_angle_gamma                109.1390(10)
_cell_formula_units_Z            2
_cell_length_a                   12.2728(2)
_cell_length_b                   12.9648(2)
_cell_length_c                   19.7289(3)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    529(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      4.09
_cell_volume                     2936.90(8)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      529.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31292
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        59.999
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_min         2.261
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.425
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1175 before and 0.0535 after correction.
The Ratio of minimum to maximum transmission is 0.8050.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+4.9614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7941
_reflns_number_total             8612
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03261e2.cif
_cod_data_source_block           ljh200812_5_0m
_cod_depositor_comments
'Adding full bibliography for 7128726--7128732.cif.'
_cod_database_code               7128730
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.866
_shelx_estimated_absorpt_t_min   0.348
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7(0.042) H3(0.041) H1(0.042) H1A(0.071) H00L(0.062) H00M(0.056)
 H00S(0.056) H00T(0.061) H00U(0.063) H00W(0.083) H17(0.059) H00Y(0.069)
 H010(0.069) H015(0.062) H016(0.075) H9A(0.067) H9B(0.067) H018(0.081)
 H01A(0.061) H01B(0.066) H01C(0.074) H01D(0.067) H01E(0.093) H01G(0.078)
 H01I(0.062) H01J(0.081) H01K(0.072) H01L(0.074) H01M(0.092) H01N(0.082)
 H01O(0.069) H01Q(0.087) H01S(0.067) H11A(0.075) H11B(0.075) H01X(0.088)
 H19(0.088) H01Z(0.092) H020(0.078) H20(0.1) H022(0.101) H21(0.104) H13A(0.215)
 H13B(0.215) H13C(0.215) H15A(0.174) H15B(0.174) H15C(0.174) H02A(0.224)
 H02B(0.224)
 Fixed X: H7(0.233995) H3(0.418468) H1(0.511717) H1A(0.826494) H00L(0.612632)
 H00M(0.161685) H00S(0.623326) H00T(0.167549) H00U(0.206794) H00W(0.079089)
 H17(0.706034) H00Y(0.023399) H010(0.341978) H015(0.725607) H016(-0.101055)
 H9A(0.298903) H9B(0.189109) H018(0.225487) H01A(0.033695) H01B(0.385148) H01C(-
 0.107935) H01D(-0.013543) H01E(-0.090677) H01G(0.340311) H01I(0.768817)
 H01J(0.393185) H01K(0.953424) H01L(0.743505) H01M(0.501432) H01N(0.582062)
 H01O(0.798246) H01Q(-0.137125) H01S(0.492641) H11A(0.067639) H11B(0.167306)
 H01X(0.403497) H19(0.813692) H01Z(0.623729) H020(0.940325) H20(0.684777)
 H022(0.572798) H21(0.496122) H13A(0.244975) H13B(0.234695) H13C(0.348875)
 H15A(-0.142516) H15B(-0.179693) H15C(-0.189804) H02A(1.230097) H02B(1.215224)
 Fixed Y: H7(0.231637) H3(0.61801) H1(0.641518) H1A(0.923581) H00L(0.544548)
 H00M(0.262655) H00S(0.512409) H00T(0.700713) H00U(0.633113) H00W(0.634856)
 H17(0.749014) H00Y(0.147343) H010(0.569867) H015(0.313882) H016(0.387636)
 H9A(0.419596) H9B(0.44618) H018(0.859822) H01A(0.504197) H01B(0.196026)
 H01C(0.21059) H01D(0.344128) H01E(0.490433) H01G(0.871446) H01I(0.511352)
 H01J(0.725996) H01K(0.702564) H01L(0.151247) H01M(0.199614) H01N(0.008779)
 H01O(0.633575) H01Q(0.346738) H01S(0.218188) H11A(0.199319) H11B(0.15286)
 H01X(0.032229) H19(1.077606) H01Z(0.522546) H020(0.638793) H20(1.11915)
 H022(0.350524) H21(1.004703) H13A(0.237504) H13B(0.137498) H13C(0.239793)
 H15A(0.145638) H15B(0.185112) H15C(0.062006) H02A(1.160632) H02B(1.03641)
 Fixed Z: H7(0.771812) H3(0.649538) H1(0.853002) H1A(0.788012) H00L(0.670561)
 H00M(0.863331) H00S(0.906274) H00T(0.819702) H00U(0.719129) H00W(0.624638)
 H17(0.815959) H00Y(0.921205) H010(0.952439) H015(0.805775) H016(0.962795)
 H9A(0.554486) H9B(0.574462) H018(0.894446) H01A(0.903552) H01B(0.817791)
 H01C(0.970855) H01D(0.760228) H01E(0.596572) H01G(0.995925) H01I(0.734472)
 H01J(1.025731) H01K(0.901519) H01L(0.8365) H01M(0.55635) H01N(0.853782)
 H01O(0.961619) H01Q(0.662505) H01S(0.673106) H11A(0.640445) H11B(0.625214)
 H01X(0.846435) H19(0.702211) H01Z(0.554343) H020(0.789015) H20(0.625166)
 H022(0.498949) H21(0.599344) H13A(0.358661) H13B(0.402023) H13C(0.412927)
 H15A(0.434852) H15B(0.502403) H15C(0.488305) H02A(0.974018) H02B(0.962853)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
Ir1 Ir 0.37319(2) 0.44167(2) 0.80086(2) 0.02738(8) Uani 1 1 d . . . . .
Br1 Br 0.34926(7) 0.80267(7) 0.63712(6) 0.0951(3) Uani 1 1 d . . . . .
P2 P 0.20925(10) 0.48779(10) 0.82526(6) 0.0335(3) Uani 1 1 d . . . . .
P1 P 0.53963(10) 0.39816(10) 0.77515(6) 0.0332(3) Uani 1 1 d . . . . .
S005 S 1.07508(15) 0.98988(14) 0.79628(10) 0.0709(4) Uani 1 1 d . U . . .
Cl00 Cl 1.1422(3) 1.0704(3) 1.05272(17) 0.1745(18) Uani 1 1 d . U . . .
Cl1 Cl 1.3801(3) 1.1272(4) 1.0278(2) 0.1648(14) Uani 1 1 d . U . . .
O1 O 0.4075(4) 0.3791(4) 0.94678(19) 0.0634(11) Uani 1 1 d . . . . .
C4 C 0.3525(4) 0.4872(4) 0.7022(2) 0.0331(10) Uani 1 1 d . . . . .
C7 C 0.2608(4) 0.2956(4) 0.7502(2) 0.0353(10) Uani 1 1 d . . . . .
H7 H 0.233995 0.231637 0.771812 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4186(4) 0.5917(4) 0.6925(2) 0.0345(10) Uani 1 1 d . . . . .
H3 H 0.418468 0.618010 0.649538 0.041 Uiso 1 1 calc R . . . .
C2 C 0.4868(4) 0.6577(4) 0.7509(2) 0.0354(10) Uani 1 1 d . . . . .
C00D C 0.1128(4) 0.3956(4) 0.8769(2) 0.0373(11) Uani 1 1 d . . . . .
C1 C 0.4752(4) 0.6050(4) 0.8107(2) 0.0349(10) Uani 1 1 d . . . . .
H1 H 0.511717 0.641518 0.853002 0.042 Uiso 1 1 calc R . . . .
C8 C 0.3954(4) 0.4014(4) 0.8925(3) 0.0414(12) Uani 1 1 d . . . . .
C00G C 0.5520(4) 0.2716(4) 0.8057(2) 0.0371(11) Uani 1 1 d . . . . .
C00H C 0.2500(4) 0.6191(4) 0.8774(2) 0.0376(11) Uani 1 1 d . . . . .
C5 C 0.2783(4) 0.4025(4) 0.6557(2) 0.0372(11) Uani 1 1 d . . . . .
N1 N 0.7554(4) 0.8920(4) 0.7701(3) 0.0590(13) Uani 1 1 d . . . . .
H1A H 0.826494 0.923581 0.788012 0.071 Uiso 1 1 calc R . . . .
C6 C 0.2291(4) 0.3013(4) 0.6820(2) 0.0383(11) Uani 1 1 d . . . . .
C00L C 0.5908(5) 0.4746(5) 0.6480(3) 0.0519(14) Uani 1 1 d . . . . .
H00L H 0.612632 0.544548 0.670561 0.062 Uiso 1 1 calc R . . . .
C00M C 0.1087(5) 0.2884(4) 0.8829(3) 0.0468(13) Uani 1 1 d . . . . .
H00M H 0.161685 0.262655 0.863331 0.056 Uiso 1 1 calc R . . . .
O5 O -0.0270(5) 0.1612(4) 0.5169(3) 0.0893(14) Uani 1 1 d . U . . .
O00O O 1.1814(4) 1.0539(4) 0.8353(3) 0.0783(13) Uani 1 1 d . U . . .
C00P C 0.6772(4) 0.5005(4) 0.8142(3) 0.0384(11) Uani 1 1 d . . . . .
C00Q C 0.5509(4) 0.3822(5) 0.6839(2) 0.0412(12) Uani 1 1 d . . . . .
C16 C 0.5756(4) 0.7668(4) 0.7482(3) 0.0414(11) Uani 1 1 d . . . . .
C00S C 0.6870(4) 0.5372(5) 0.8823(3) 0.0469(13) Uani 1 1 d . . . . .
H00S H 0.623326 0.512409 0.906274 0.056 Uiso 1 1 calc R . . . .
C00T C 0.2144(5) 0.7054(4) 0.8608(3) 0.0506(13) Uani 1 1 d . . . . .
H00T H 0.167549 0.700713 0.819702 0.061 Uiso 1 1 calc R . . . .
C00U C 0.1366(5) 0.5757(5) 0.7087(3) 0.0525(14) Uani 1 1 d . . . . .
H00U H 0.206794 0.633113 0.719129 0.063 Uiso 1 1 calc R . . . .
O4 O 0.0082(5) 0.3390(5) 0.5069(3) 0.0915(15) Uani 1 1 d . U . . .
C00W C 0.0610(6) 0.5763(7) 0.6516(3) 0.0692(18) Uani 1 1 d . . . . .
H00W H 0.079089 0.634856 0.624638 0.083 Uiso 1 1 calc R . . . .
C17 C 0.6843(5) 0.7928(4) 0.7851(3) 0.0493(13) Uani 1 1 d . . . . .
H17 H 0.706034 0.749014 0.815959 0.059 Uiso 1 1 calc R . . . .
C00Y C 0.0261(5) 0.2194(5) 0.9177(3) 0.0576(15) Uani 1 1 d . . . . .
H00Y H 0.023399 0.147343 0.921205 0.069 Uiso 1 1 calc R . . . .
C14 C 0.0385(6) 0.2662(6) 0.5256(3) 0.0664(15) Uani 1 1 d . U . . .
C010 C 0.3177(6) 0.6279(5) 0.9401(3) 0.0572(15) Uani 1 1 d . . . . .
H010 H 0.341978 0.569867 0.952439 0.069 Uiso 1 1 calc R . . . .
O3 O 0.2179(6) 0.2658(5) 0.4548(3) 0.1053(17) Uani 1 1 d . U . . .
C10 C 0.1582(5) 0.2762(4) 0.5620(3) 0.0505(14) Uani 1 1 d . . . . .
O2 O 0.2511(6) 0.1494(6) 0.5254(4) 0.118(2) Uani 1 1 d . U . . .
C014 C 0.1088(4) 0.4904(4) 0.7507(2) 0.0398(11) Uani 1 1 d . . . . .
C015 C 0.6598(5) 0.2569(5) 0.8133(3) 0.0516(13) Uani 1 1 d . . . . .
H015 H 0.725607 0.313882 0.805775 0.062 Uiso 1 1 calc R . . . .
C016 C -0.0486(5) 0.3624(6) 0.9423(3) 0.0625(17) Uani 1 1 d . . . . .
H016 H -0.101055 0.387636 0.962795 0.075 Uiso 1 1 calc R . . . .
C9 C 0.2348(6) 0.3982(4) 0.5815(3) 0.0555(15) Uani 1 1 d . . . . .
H9A H 0.298903 0.419596 0.554486 0.067 Uiso 1 1 calc R . . . .
H9B H 0.189109 0.446180 0.574462 0.067 Uiso 1 1 calc R . . . .
C018 C 0.2489(6) 0.8009(5) 0.9059(4) 0.0672(17) Uani 1 1 d . . . . .
H018 H 0.225487 0.859822 0.894446 0.081 Uiso 1 1 calc R . . . .
C23 C 0.5811(5) 0.8575(4) 0.7074(3) 0.0463(13) Uani 1 1 d . . . . .
C01A C 0.0326(5) 0.4326(5) 0.9071(3) 0.0510(13) Uani 1 1 d . . . . .
H01A H 0.033695 0.504197 0.903552 0.061 Uiso 1 1 calc R . . . .
C01B C 0.4575(5) 0.1870(5) 0.8201(3) 0.0546(14) Uani 1 1 d . . . . .
H01B H 0.385148 0.196026 0.817791 0.066 Uiso 1 1 calc R . . . .
C01C C -0.0525(5) 0.2571(6) 0.9475(3) 0.0618(16) Uani 1 1 d . . . . .
H01C H -0.107935 0.210590 0.970855 0.074 Uiso 1 1 calc R . . . .
C01D C 0.0059(5) 0.4028(5) 0.7334(3) 0.0556(14) Uani 1 1 d . . . . .
H01D H -0.013543 0.344128 0.760228 0.067 Uiso 1 1 calc R . . . .
C01E C -0.0401(7) 0.4905(8) 0.6352(3) 0.078(2) Uani 1 1 d . . . . .
H01E H -0.090677 0.490433 0.596572 0.093 Uiso 1 1 calc R . . . .
O01F O 1.0131(5) 1.0548(5) 0.7639(4) 0.1109(19) Uani 1 1 d . U . . .
C01G C 0.3166(6) 0.8076(6) 0.9665(3) 0.0652(17) Uani 1 1 d . . . . .
H01G H 0.340311 0.871446 0.995925 0.078 Uiso 1 1 calc R . . . .
C18 C 0.6973(5) 0.9331(4) 0.7228(3) 0.0509(14) Uani 1 1 d . . . . .
C01I C 0.7732(5) 0.5373(5) 0.7798(3) 0.0516(14) Uani 1 1 d . . . . .
H01I H 0.768817 0.511352 0.734472 0.062 Uiso 1 1 calc R . . . .
C01J C 0.3490(6) 0.7217(6) 0.9837(3) 0.0677(18) Uani 1 1 d . . . . .
H01J H 0.393185 0.725996 1.025731 0.081 Uiso 1 1 calc R . . . .
C01K C 0.8849(5) 0.6506(5) 0.8800(4) 0.0601(16) Uani 1 1 d . . . . .
H01K H 0.953424 0.702564 0.901519 0.072 Uiso 1 1 calc R . . . .
C01L C 0.6708(6) 0.1596(5) 0.8317(3) 0.0620(16) Uani 1 1 d . . . . .
H01L H 0.743505 0.151247 0.836500 0.074 Uiso 1 1 calc R . . . .
C01M C 0.5253(7) 0.2691(7) 0.5796(3) 0.076(2) Uani 1 1 d . . . . .
H01M H 0.501432 0.199614 0.556350 0.092 Uiso 1 1 calc R . . . .
C01N C 0.5751(7) 0.0754(6) 0.8428(3) 0.0683(18) Uani 1 1 d . . . . .
H01N H 0.582062 0.008779 0.853782 0.082 Uiso 1 1 calc R . . . .
C01O C 0.7917(5) 0.6111(5) 0.9154(3) 0.0575(15) Uani 1 1 d . . . . .
H01O H 0.798246 0.633575 0.961619 0.069 Uiso 1 1 calc R . . . .
F01P F 1.1702(11) 0.8595(6) 0.7460(4) 0.205(5) Uani 1 1 d . . . . .
C01Q C -0.0680(6) 0.4048(7) 0.6747(4) 0.0725(19) Uani 1 1 d . . . . .
H01Q H -0.137125 0.346738 0.662505 0.087 Uiso 1 1 calc R . . . .
O01R O 1.0052(6) 0.9013(6) 0.8278(4) 0.124(2) Uani 1 1 d . U . . .
C01S C 0.5188(6) 0.2803(5) 0.6497(3) 0.0558(15) Uani 1 1 d . . . . .
H01S H 0.492641 0.218188 0.673106 0.067 Uiso 1 1 calc R . . . .
C12 C 0.2136(9) 0.2222(7) 0.5126(4) 0.0894(19) Uani 1 1 d . U . . .
C11 C 0.1465(6) 0.2187(5) 0.6292(3) 0.0628(17) Uani 1 1 d . . . . .
H11A H 0.067639 0.199319 0.640445 0.075 Uiso 1 1 calc R . . . .
H11B H 0.167306 0.152860 0.625214 0.075 Uiso 1 1 calc R . . . .
F01V F 1.1938(7) 1.0009(5) 0.6941(3) 0.141(2) Uani 1 1 d . U . . .
C22 C 0.5074(5) 0.8891(5) 0.6606(3) 0.0591(15) Uani 1 1 d . . . . .
C01X C 0.4685(6) 0.0891(5) 0.8378(4) 0.0731(19) Uani 1 1 d . . . . .
H01X H 0.403497 0.032229 0.846435 0.088 Uiso 1 1 calc R . . . .
C19 C 0.7372(7) 1.0307(5) 0.6919(4) 0.073(2) Uani 1 1 d . . . . .
H19 H 0.813692 1.077606 0.702211 0.088 Uiso 1 1 calc R . . . .
C01Z C 0.5976(7) 0.4613(7) 0.5785(3) 0.077(2) Uani 1 1 d . . . . .
H01Z H 0.623729 0.522546 0.554343 0.092 Uiso 1 1 calc R . . . .
C020 C 0.8766(5) 0.6133(6) 0.8128(4) 0.0651(17) Uani 1 1 d . . . . .
H020 H 0.940325 0.638793 0.789015 0.078 Uiso 1 1 calc R . . . .
C20 C 0.6603(7) 1.0545(6) 0.6464(5) 0.084(2) Uani 1 1 d . . . . .
H20 H 0.684777 1.119150 0.625166 0.100 Uiso 1 1 calc R . . . .
C022 C 0.5661(8) 0.3587(8) 0.5453(3) 0.084(2) Uani 1 1 d . . . . .
H022 H 0.572798 0.350524 0.498949 0.101 Uiso 1 1 calc R . . . .
F023 F 1.0312(9) 0.8739(7) 0.6820(4) 0.201(3) Uani 1 1 d . U . . .
C21 C 0.5467(8) 0.9856(6) 0.6307(4) 0.087(2) Uani 1 1 d . . . . .
H21 H 0.496122 1.004703 0.599344 0.104 Uiso 1 1 calc R . . . .
C025 C 1.1200(11) 0.9283(8) 0.7266(5) 0.114(2) Uani 1 1 d . U . . .
C13 C 0.2657(12) 0.2159(10) 0.4026(6) 0.144(4) Uani 1 1 d . U . . .
H13A H 0.244975 0.237504 0.358661 0.215 Uiso 1 1 calc GR . . . .
H13B H 0.234695 0.137498 0.402023 0.215 Uiso 1 1 calc GR . . . .
H13C H 0.348875 0.239793 0.412927 0.215 Uiso 1 1 calc GR . . . .
C15 C -0.1448(8) 0.1364(9) 0.4827(5) 0.116(3) Uani 1 1 d . U . . .
H15A H -0.142516 0.145638 0.434852 0.174 Uiso 1 1 calc GR . . . .
H15B H -0.179693 0.185112 0.502403 0.174 Uiso 1 1 calc GR . . . .
H15C H -0.189804 0.062006 0.488305 0.174 Uiso 1 1 calc GR . . . .
C028 C 1.2373(14) 1.0985(17) 0.9971(6) 0.186(7) Uani 1 1 d . U . . .
H02A H 1.230097 1.160632 0.974018 0.224 Uiso 1 1 calc R . . . .
H02B H 1.215224 1.036410 0.962853 0.224 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
P2 Ir1 P1 178.93(4) . . ?
C4 Ir1 P2 89.88(13) . . ?
C4 Ir1 P1 89.32(13) . . ?
C7 Ir1 P2 88.60(13) . . ?
C7 Ir1 P1 91.93(13) . . ?
C7 Ir1 C4 79.00(18) . . ?
C1 Ir1 P2 91.06(13) . . ?
C1 Ir1 P1 88.07(13) . . ?
C1 Ir1 C4 77.12(18) . . ?
C1 Ir1 C7 156.12(18) . . ?
C8 Ir1 P2 90.78(15) . . ?
C8 Ir1 P1 90.02(15) . . ?
C8 Ir1 C4 178.9(2) . . ?
C8 Ir1 C7 101.9(2) . . ?
C8 Ir1 C1 102.0(2) . . ?
C00D P2 Ir1 115.78(16) . . ?
C00D P2 C00H 101.6(2) . . ?
C00D P2 C014 102.0(2) . . ?
C00H P2 Ir1 112.38(16) . . ?
C014 P2 Ir1 115.36(15) . . ?
C014 P2 C00H 108.3(2) . . ?
C00G P1 Ir1 116.05(16) . . ?
C00G P1 C00P 102.3(2) . . ?
C00G P1 C00Q 103.3(2) . . ?
C00P P1 Ir1 113.09(16) . . ?
C00Q P1 Ir1 114.60(17) . . ?
C00Q P1 C00P 106.2(2) . . ?
O00O S005 O01F 113.0(4) . . ?
O00O S005 C025 103.2(5) . . ?
O01F S005 C025 103.6(5) . . ?
O01R S005 O00O 115.9(4) . . ?
O01R S005 O01F 114.3(5) . . ?
O01R S005 C025 104.9(5) . . ?
C3 C4 Ir1 115.5(3) . . ?
C3 C4 C5 130.7(4) . . ?
C5 C4 Ir1 113.7(3) . . ?
C6 C7 Ir1 114.3(3) . . ?
C4 C3 C2 116.7(4) . . ?
C3 C2 C16 123.6(4) . . ?
C1 C2 C3 113.6(4) . . ?
C1 C2 C16 122.2(4) . . ?
C00M C00D P2 123.2(4) . . ?
C00M C00D C01A 118.8(5) . . ?
C01A C00D P2 117.9(4) . . ?
C2 C1 Ir1 116.8(3) . . ?
O1 C8 Ir1 178.7(5) . . ?
C015 C00G P1 119.7(4) . . ?
C01B C00G P1 122.6(4) . . ?
C01B C00G C015 117.7(5) . . ?
C00T C00H P2 125.1(4) . . ?
C00T C00H C010 118.5(5) . . ?
C010 C00H P2 116.3(4) . . ?
C4 C5 C6 116.2(4) . . ?
C4 C5 C9 132.4(5) . . ?
C6 C5 C9 111.4(4) . . ?
C18 N1 C17 109.7(5) . . ?
C7 C6 C5 116.8(4) . . ?
C7 C6 C11 131.3(5) . . ?
C5 C6 C11 111.8(4) . . ?
C01Z C00L C00Q 119.4(6) . . ?
C00Y C00M C00D 120.3(5) . . ?
C14 O5 C15 116.2(7) . . ?
C00S C00P P1 118.1(4) . . ?
C01I C00P P1 122.9(4) . . ?
C01I C00P C00S 118.8(5) . . ?
C00L C00Q P1 120.0(4) . . ?
C01S C00Q P1 120.7(4) . . ?
C01S C00Q C00L 119.2(5) . . ?
C17 C16 C2 120.1(5) . . ?
C17 C16 C23 105.8(5) . . ?
C23 C16 C2 133.7(5) . . ?
C00P C00S C01O 120.4(5) . . ?
C00H C00T C018 119.8(6) . . ?
C00W C00U C014 120.8(6) . . ?
C01E C00W C00U 119.6(7) . . ?
N1 C17 C16 110.4(5) . . ?
C01C C00Y C00M 120.3(6) . . ?
O5 C14 C10 108.8(6) . . ?
O4 C14 O5 124.8(7) . . ?
O4 C14 C10 126.5(6) . . ?
C01J C010 C00H 120.5(6) . . ?
C12 O3 C13 115.3(8) . . ?
C14 C10 C9 111.4(5) . . ?
C14 C10 C11 110.6(5) . . ?
C12 C10 C14 106.3(6) . . ?
C12 C10 C9 110.4(6) . . ?
C12 C10 C11 110.8(6) . . ?
C11 C10 C9 107.3(4) . . ?
C00U C014 P2 121.0(4) . . ?
C01D C014 P2 119.6(4) . . ?
C01D C014 C00U 119.3(5) . . ?
C01L C015 C00G 121.1(6) . . ?
C01C C016 C01A 121.0(6) . . ?
C5 C9 C10 104.3(4) . . ?
C01G C018 C00T 120.2(6) . . ?
C18 C23 C16 106.1(5) . . ?
C22 C23 C16 138.3(5) . . ?
C22 C23 C18 115.6(5) . . ?
C016 C01A C00D 119.9(6) . . ?
C00G C01B C01X 121.0(6) . . ?
C016 C01C C00Y 119.8(5) . . ?
C014 C01D C01Q 118.6(6) . . ?
C01Q C01E C00W 120.7(6) . . ?
C01J C01G C018 120.0(6) . . ?
N1 C18 C23 108.0(5) . . ?
N1 C18 C19 128.9(6) . . ?
C19 C18 C23 123.2(6) . . ?
C00P C01I C020 120.4(6) . . ?
C01G C01J C010 120.9(6) . . ?
C020 C01K C01O 119.7(5) . . ?
C01N C01L C015 120.0(6) . . ?
C022 C01M C01S 120.5(7) . . ?
C01L C01N C01X 119.9(6) . . ?
C01K C01O C00S 120.2(6) . . ?
C01E C01Q C01D 121.0(7) . . ?
C00Q C01S C01M 120.2(6) . . ?
O3 C12 C10 111.3(7) . . ?
O2 C12 O3 124.1(8) . . ?
O2 C12 C10 124.6(8) . . ?
C6 C11 C10 104.5(4) . . ?
C23 C22 Br1 121.5(4) . . ?
C21 C22 Br1 117.4(6) . . ?
C21 C22 C23 121.1(6) . . ?
C01N C01X C01B 120.1(6) . . ?
C20 C19 C18 117.4(7) . . ?
C022 C01Z C00L 120.5(7) . . ?
C01K C020 C01I 120.4(6) . . ?
C19 C20 C21 121.8(7) . . ?
C01M C022 C01Z 120.2(6) . . ?
C22 C21 C20 120.9(8) . . ?
F01P C025 S005 112.2(8) . . ?
F01P C025 F01V 106.9(11) . . ?
F01P C025 F023 106.6(10) . . ?
F01V C025 S005 112.7(7) . . ?
F023 C025 S005 110.8(10) . . ?
F023 C025 F01V 107.4(10) . . ?
Cl00 C028 Cl1 117.6(7) . . ?
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
Ir1 P2 2.3665(12) . ?
Ir1 P1 2.3859(12) . ?
Ir1 C4 2.077(4) . ?
Ir1 C7 2.072(5) . ?
Ir1 C1 2.063(5) . ?
Ir1 C8 1.923(5) . ?
Br1 C22 1.889(7) . ?
P2 C00D 1.822(5) . ?
P2 C00H 1.833(5) . ?
P2 C014 1.826(5) . ?
P1 C00G 1.824(5) . ?
P1 C00P 1.833(5) . ?
P1 C00Q 1.827(5) . ?
S005 O00O 1.413(5) . ?
S005 O01F 1.438(7) . ?
S005 O01R 1.407(6) . ?
S005 C025 1.780(11) . ?
Cl00 C028 1.652(15) . ?
Cl1 C028 1.703(15) . ?
O1 C8 1.131(6) . ?
C4 C3 1.367(7) . ?
C4 C5 1.393(7) . ?
C7 C6 1.373(7) . ?
C3 C2 1.409(7) . ?
C2 C1 1.389(7) . ?
C2 C16 1.484(7) . ?
C00D C00M 1.386(8) . ?
C00D C01A 1.400(7) . ?
C00G C015 1.391(7) . ?
C00G C01B 1.377(8) . ?
C00H C00T 1.371(8) . ?
C00H C010 1.393(8) . ?
C5 C6 1.404(7) . ?
C5 C9 1.496(7) . ?
N1 C17 1.364(7) . ?
N1 C18 1.350(8) . ?
C6 C11 1.487(7) . ?
C00L C00Q 1.397(8) . ?
C00L C01Z 1.389(9) . ?
C00M C00Y 1.385(8) . ?
O5 C14 1.327(9) . ?
O5 C15 1.454(10) . ?
C00P C00S 1.382(7) . ?
C00P C01I 1.381(7) . ?
C00Q C01S 1.367(8) . ?
C16 C17 1.378(8) . ?
C16 C23 1.446(7) . ?
C00S C01O 1.396(8) . ?
C00T C018 1.403(9) . ?
C00U C00W 1.384(8) . ?
C00U C014 1.390(8) . ?
O4 C14 1.184(8) . ?
C00W C01E 1.362(11) . ?
C00Y C01C 1.383(9) . ?
C14 C10 1.528(9) . ?
C010 C01J 1.373(9) . ?
O3 C12 1.296(10) . ?
O3 C13 1.460(10) . ?
C10 C9 1.555(8) . ?
C10 C12 1.512(10) . ?
C10 C11 1.551(8) . ?
O2 C12 1.204(11) . ?
C014 C01D 1.389(8) . ?
C015 C01L 1.373(9) . ?
C016 C01A 1.385(9) . ?
C016 C01C 1.359(10) . ?
C018 C01G 1.364(10) . ?
C23 C18 1.431(8) . ?
C23 C22 1.395(9) . ?
C01B C01X 1.378(9) . ?
C01D C01Q 1.401(9) . ?
C01E C01Q 1.361(11) . ?
C01G C01J 1.347(10) . ?
C18 C19 1.395(9) . ?
C01I C020 1.395(9) . ?
C01K C01O 1.371(9) . ?
C01K C020 1.370(10) . ?
C01L C01N 1.363(10) . ?
C01M C01S 1.396(9) . ?
C01M C022 1.352(11) . ?
C01N C01X 1.370(10) . ?
F01P C025 1.291(13) . ?
F01V C025 1.319(12) . ?
C22 C21 1.373(9) . ?
C19 C20 1.354(11) . ?
C01Z C022 1.366(11) . ?
C20 C21 1.379(11) . ?
F023 C025 1.301(13) . ?
