#------------------------------------------------------------------------------
#$Date: 2016-09-10 02:38:45 +0300 (Sat, 10 Sep 2016) $
#$Revision: 186431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/99/7039971.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_7039971
loop_
_publ_author_name
'Iturmendi, Amaia'
'García, Nestor'
'Jaseer, E. A.'
'Munárriz, Julen'
'Sanz Miguel, Pablo J.'
'Polo, Victor'
'Iglesias, Manuel'
'Oro, Luis A.'
_publ_section_title
;
 N-Heterocyclic olefins as ancillary ligands in catalysis: a study of
 their behaviour in transfer hydrogenation reactions.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12835
_journal_page_last               12845
_journal_paper_doi               10.1039/c6dt02571d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety
'C80 H88 Ir2 N4 P4, 4(C H2 Cl2), 2(Cl), 2(H2 O)'
_chemical_formula_sum            'C84 H100 Cl10 Ir2 N4 O2 P4'
_chemical_formula_weight         2060.46
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-28T22:47:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-06-24 deposited with the CCDC.
2016-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                93.6950(10)
_cell_angle_beta                 105.6320(10)
_cell_angle_gamma                110.4170(10)
_cell_formula_units_Z            2
_cell_length_a                   13.9013(7)
_cell_length_b                   17.4906(9)
_cell_length_c                   20.0339(11)
_cell_measurement_reflns_used    9412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.26
_cell_volume                     4327.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52738
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.502
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.575
_refine_diff_density_min         -2.413
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     957
_refine_ls_number_reflns         20117
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0814P)²+42.5269P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1525
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                16485
_reflns_number_total             20117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt02571d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7039971.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7039971
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ir1 Ir 0.38289(2) 0.235250(16) -0.012586(13) 0.01971(8) Uani 1 1 d .
Ir2 Ir 0.50939(2) 0.256730(15) 0.511640(13) 0.01679(8) Uani 1 1 d .
P1 P 0.32765(16) 0.15464(11) -0.12256(9) 0.0218(4) Uani 1 1 d .
P2 P 0.43264(15) 0.68558(11) 0.00539(9) 0.0194(3) Uani 1 1 d .
P3 P 0.51869(14) 0.18653(11) 0.41330(9) 0.0183(3) Uani 1 1 d .
P4 P 0.65204(14) 0.71892(10) 0.54369(9) 0.0177(3) Uani 1 1 d .
N1A N 0.2615(5) 0.3167(4) -0.1279(3) 0.0212(12) Uani 1 1 d .
C2A C 0.2355(6) 0.3837(4) -0.1352(4) 0.0213(13) Uani 1 1 d .
N3A N 0.2846(5) 0.4348(3) -0.0730(3) 0.0197(11) Uani 1 1 d .
C4A C 0.3441(6) 0.3998(4) -0.0271(4) 0.0224(14) Uani 1 1 d .
H4A H 0.3878 0.4253 0.0199 0.027 Uiso 1 1 calc R
C5A C 0.3311(6) 0.3237(4) -0.0585(3) 0.0195(13) Uani 1 1 d .
C6A C 0.1633(6) 0.3967(5) -0.1982(4) 0.0248(15) Uani 1 1 d .
H61A H 0.1751 0.4556 -0.1944 0.037 Uiso 1 1 calc R
H62A H 0.088 0.3643 -0.202 0.037 Uiso 1 1 calc R
H63A H 0.1787 0.3788 -0.2402 0.037 Uiso 1 1 calc R
C7A C 0.2146(6) 0.2452(4) -0.1862(4) 0.0245(14) Uani 1 1 d .
H71A H 0.1844 0.2624 -0.2306 0.029 Uiso 1 1 calc R
H72A H 0.1547 0.2008 -0.1769 0.029 Uiso 1 1 calc R
C8A C 0.2983(6) 0.2116(4) -0.1945(4) 0.0240(14) Uani 1 1 d .
H81A H 0.3652 0.2579 -0.1932 0.029 Uiso 1 1 calc R
H82A H 0.2707 0.1742 -0.2404 0.029 Uiso 1 1 calc R
C9A C 0.2823(6) 0.5166(4) -0.0549(4) 0.0230(14) Uani 1 1 d .
H91A H 0.2721 0.5218 -0.008 0.028 Uiso 1 1 calc R
H92A H 0.2204 0.522 -0.0897 0.028 Uiso 1 1 calc R
C10A C 0.3872(6) 0.5864(4) -0.0538(4) 0.0238(14) Uani 1 1 d .
H101 H 0.3789 0.598 -0.1023 0.029 Uiso 1 1 calc R
H102 H 0.4459 0.5651 -0.0414 0.029 Uiso 1 1 calc R
C1B C 0.4184(6) 0.1100(4) -0.1462(3) 0.0224(14) Uani 1 1 d .
C2B C 0.4249(7) 0.0380(5) -0.1219(4) 0.0288(16) Uani 1 1 d .
H2B H 0.3784 0.0104 -0.0964 0.035 Uiso 1 1 calc R
C3B C 0.4985(8) 0.0065(5) -0.1345(4) 0.038(2) Uani 1 1 d .
H3B H 0.5018 -0.0425 -0.1181 0.045 Uiso 1 1 calc R
C4B C 0.5670(7) 0.0467(5) -0.1712(4) 0.0350(18) Uani 1 1 d .
H4B H 0.6184 0.0259 -0.179 0.042 Uiso 1 1 calc R
C5B C 0.5604(7) 0.1174(6) -0.1965(4) 0.0330(18) Uani 1 1 d .
H5B H 0.6063 0.1442 -0.2226 0.04 Uiso 1 1 calc R
C6B C 0.4867(6) 0.1490(5) -0.1838(4) 0.0266(15) Uani 1 1 d .
H6B H 0.483 0.1976 -0.2009 0.032 Uiso 1 1 calc R
C1C C 0.2013(6) 0.0620(4) -0.1475(4) 0.0264(15) Uani 1 1 d .
C2C C 0.1733(7) 0.0025(5) -0.2066(4) 0.0331(17) Uani 1 1 d .
H2C H 0.2204 0.0092 -0.2343 0.04 Uiso 1 1 calc R
C3C C 0.0772(7) -0.0667(6) -0.2252(5) 0.042(2) Uani 1 1 d .
H3C H 0.0591 -0.1074 -0.2651 0.051 Uiso 1 1 calc R
C4C C 0.0073(7) -0.0759(6) -0.1847(5) 0.045(2) Uani 1 1 d .
H4C H -0.0579 -0.1235 -0.1965 0.054 Uiso 1 1 calc R
C5C C 0.0330(7) -0.0163(6) -0.1280(5) 0.040(2) Uani 1 1 d .
H5C H -0.0149 -0.0221 -0.1009 0.048 Uiso 1 1 calc R
C6C C 0.1300(7) 0.0533(5) -0.1098(5) 0.0336(17) Uani 1 1 d .
H6C H 0.1466 0.095 -0.0709 0.04 Uiso 1 1 calc R
C1D C 0.3303(6) 0.7281(4) -0.0297(3) 0.0236(15) Uani 1 1 d .
C2D C 0.2487(7) 0.6936(5) -0.0945(4) 0.0337(18) Uani 1 1 d .
H2D H 0.2429 0.6442 -0.121 0.04 Uiso 1 1 calc R
C3D C 0.1760(8) 0.7312(6) -0.1205(4) 0.043(2) Uani 1 1 d .
H3D H 0.1207 0.7064 -0.1642 0.051 Uiso 1 1 calc R
C4D C 0.1826(9) 0.8035(7) -0.0842(5) 0.045(2) Uani 1 1 d .
H4D H 0.1333 0.8288 -0.1029 0.054 Uiso 1 1 calc R
C5D C 0.2631(8) 0.8388(5) -0.0192(4) 0.0353(19) Uani 1 1 d .
H5D H 0.2686 0.8885 0.0066 0.042 Uiso 1 1 calc R
C6D C 0.3348(6) 0.8016(5) 0.0075(4) 0.0271(15) Uani 1 1 d .
H6D H 0.3885 0.826 0.052 0.033 Uiso 1 1 calc R
C1E C 0.3991(6) 0.6479(4) 0.0833(3) 0.0211(13) Uani 1 1 d .
C2E C 0.3167(6) 0.6582(5) 0.1051(4) 0.0278(15) Uani 1 1 d .
H2E H 0.2773 0.688 0.0804 0.033 Uiso 1 1 calc R
C3E C 0.2911(7) 0.6252(5) 0.1627(4) 0.0333(18) Uani 1 1 d .
H3E H 0.2357 0.6336 0.1777 0.04 Uiso 1 1 calc R
C4E C 0.3457(7) 0.5808(5) 0.1975(4) 0.0345(18) Uani 1 1 d .
H4E H 0.3276 0.5578 0.2362 0.041 Uiso 1 1 calc R
C5E C 0.4274(7) 0.5693(5) 0.1766(4) 0.0331(18) Uani 1 1 d .
H5E H 0.4656 0.5386 0.2012 0.04 Uiso 1 1 calc R
C6E C 0.4540(6) 0.6025(5) 0.1195(4) 0.0257(15) Uani 1 1 d .
H6E H 0.5099 0.5941 0.1052 0.031 Uiso 1 1 calc R
C1F C 0.3491(7) 0.1163(5) 0.0288(4) 0.0265(15) Uani 1 1 d .
H1F H 0.336 0.0679 -0.0068 0.032 Uiso 1 1 calc R
C2F C 0.4597(7) 0.1663(5) 0.0603(4) 0.0264(15) Uani 1 1 d .
H2F H 0.5102 0.1465 0.0439 0.032 Uiso 1 1 calc R
C3F C 0.5055(7) 0.2135(5) 0.1349(4) 0.0308(17) Uani 1 1 d .
H31F H 0.5815 0.2507 0.1431 0.037 Uiso 1 1 calc R
H32F H 0.5055 0.1736 0.1678 0.037 Uiso 1 1 calc R
C4F C 0.4438(8) 0.2651(5) 0.1521(4) 0.0334(18) Uani 1 1 d .
H41F H 0.391 0.2327 0.1744 0.04 Uiso 1 1 calc R
H42F H 0.4952 0.3155 0.1864 0.04 Uiso 1 1 calc R
C5F C 0.3842(7) 0.2905(5) 0.0873(4) 0.0272(16) Uani 1 1 d .
H5F H 0.4006 0.3513 0.0921 0.033 Uiso 1 1 calc R
C6F C 0.2749(7) 0.2397(5) 0.0463(4) 0.0294(16) Uani 1 1 d .
H6F H 0.2298 0.272 0.0278 0.035 Uiso 1 1 calc R
C7F C 0.2133(7) 0.1595(5) 0.0668(5) 0.0337(18) Uani 1 1 d .
H71F H 0.1399 0.1337 0.0324 0.04 Uiso 1 1 calc R
H72F H 0.2057 0.1719 0.1136 0.04 Uiso 1 1 calc R
C8F C 0.2695(7) 0.0981(5) 0.0695(5) 0.0346(18) Uani 1 1 d .
H81F H 0.3078 0.0993 0.1192 0.042 Uiso 1 1 calc R
H82F H 0.2141 0.0415 0.0502 0.042 Uiso 1 1 calc R
N1G N 0.6721(5) 0.3843(4) 0.4492(3) 0.0191(11) Uani 1 1 d .
C2G C 0.7289(6) 0.4657(4) 0.4551(3) 0.0198(13) Uani 1 1 d .
N3G N 0.7013(5) 0.5052(4) 0.5016(3) 0.0188(11) Uani 1 1 d .
C4G C 0.6265(5) 0.4471(4) 0.5240(4) 0.0203(13) Uani 1 1 d .
H4G H 0.5939 0.4597 0.557 0.024 Uiso 1 1 calc R
C5G C 0.6051(5) 0.3686(4) 0.4923(3) 0.0176(12) Uani 1 1 d .
C6G C 0.8117(6) 0.5055(5) 0.4211(4) 0.0268(15) Uani 1 1 d .
H61G H 0.8833 0.5128 0.4522 0.04 Uiso 1 1 calc R
H62G H 0.8104 0.5596 0.4123 0.04 Uiso 1 1 calc R
H63G H 0.7962 0.4703 0.3764 0.04 Uiso 1 1 calc R
C7G C 0.6850(6) 0.3210(4) 0.4038(4) 0.0239(14) Uani 1 1 d .
H71G H 0.7264 0.293 0.4337 0.029 Uiso 1 1 calc R
H72G H 0.7268 0.3485 0.3732 0.029 Uiso 1 1 calc R
C8G C 0.5768(6) 0.2567(4) 0.3582(4) 0.0230(14) Uani 1 1 d .
H81G H 0.587 0.2251 0.3196 0.028 Uiso 1 1 calc R
H82G H 0.5276 0.2842 0.3371 0.028 Uiso 1 1 calc R
C9G C 0.7397(6) 0.5950(4) 0.5248(4) 0.0208(13) Uani 1 1 d .
H91G H 0.8038 0.6235 0.51 0.025 Uiso 1 1 calc R
H92G H 0.7617 0.6076 0.5768 0.025 Uiso 1 1 calc R
C10G C 0.6510(6) 0.6270(4) 0.4932(4) 0.0201(13) Uani 1 1 d .
H103 H 0.5804 0.5815 0.4856 0.024 Uiso 1 1 calc R
H104 H 0.6553 0.6396 0.4464 0.024 Uiso 1 1 calc R
C1H C 0.3938(5) 0.1098(4) 0.3518(3) 0.0177(12) Uani 1 1 d .
C2H C 0.3429(6) 0.1256(5) 0.2864(4) 0.0244(14) Uani 1 1 d .
H2H H 0.3746 0.1768 0.2722 0.029 Uiso 1 1 calc R
C3H C 0.2470(7) 0.0666(5) 0.2430(4) 0.0306(17) Uani 1 1 d .
H3H H 0.2127 0.0783 0.1993 0.037 Uiso 1 1 calc R
C4H C 0.1990(6) -0.0097(5) 0.2614(4) 0.0294(16) Uani 1 1 d .
H4H H 0.1334 -0.05 0.2306 0.035 Uiso 1 1 calc R
C5H C 0.2500(6) -0.0256(5) 0.3266(4) 0.0290(16) Uani 1 1 d .
H5H H 0.2189 -0.0771 0.3406 0.035 Uiso 1 1 calc R
C6H C 0.3450(6) 0.0336(4) 0.3701(4) 0.0247(15) Uani 1 1 d .
H6H H 0.3785 0.0221 0.4142 0.03 Uiso 1 1 calc R
C1I C 0.6029(6) 0.1250(4) 0.4219(4) 0.0202(13) Uani 1 1 d .
C2I C 0.6836(6) 0.1342(5) 0.4840(4) 0.0256(15) Uani 1 1 d .
H2I H 0.6941 0.172 0.524 0.031 Uiso 1 1 calc R
C3I C 0.7496(6) 0.0890(5) 0.4888(5) 0.0324(17) Uani 1 1 d .
H3I H 0.8035 0.0952 0.5319 0.039 Uiso 1 1 calc R
C4I C 0.7361(7) 0.0346(5) 0.4299(5) 0.0316(17) Uani 1 1 d .
H4I H 0.7801 0.0031 0.433 0.038 Uiso 1 1 calc R
C5I C 0.6591(6) 0.0267(5) 0.3674(4) 0.0283(16) Uani 1 1 d .
H5I H 0.6516 -0.0092 0.327 0.034 Uiso 1 1 calc R
C6I C 0.5921(6) 0.0705(5) 0.3627(4) 0.0260(15) Uani 1 1 d .
H6I H 0.5385 0.0638 0.3193 0.031 Uiso 1 1 calc R
C1J C 0.6729(6) 0.6889(4) 0.6318(4) 0.0209(13) Uani 1 1 d .
C2J C 0.7704(7) 0.7238(5) 0.6863(4) 0.0327(18) Uani 1 1 d .
H2J H 0.8297 0.7669 0.6796 0.039 Uiso 1 1 calc R
C3J C 0.7817(9) 0.6957(6) 0.7508(4) 0.048(3) Uani 1 1 d .
H3J H 0.849 0.7185 0.7872 0.058 Uiso 1 1 calc R
C4J C 0.6946(9) 0.6348(6) 0.7613(4) 0.045(2) Uani 1 1 d .
H4J H 0.7012 0.6179 0.8059 0.053 Uiso 1 1 calc R
C5J C 0.6002(8) 0.5993(6) 0.7086(5) 0.040(2) Uani 1 1 d .
H5J H 0.5416 0.556 0.7156 0.048 Uiso 1 1 calc R
C6J C 0.5883(7) 0.6262(6) 0.6434(4) 0.0321(17) Uani 1 1 d .
H6J H 0.5214 0.601 0.6068 0.039 Uiso 1 1 calc R
C1K C 0.7839(6) 0.7991(4) 0.5521(4) 0.0232(14) Uani 1 1 d .
C2K C 0.8225(6) 0.8722(4) 0.6008(4) 0.0228(14) Uani 1 1 d .
H2K H 0.7829 0.8771 0.6317 0.027 Uiso 1 1 calc R
C3K C 0.9171(6) 0.9377(5) 0.6053(4) 0.0298(16) Uani 1 1 d .
H3K H 0.942 0.9867 0.639 0.036 Uiso 1 1 calc R
C4K C 0.9749(7) 0.9312(6) 0.5604(5) 0.040(2) Uani 1 1 d .
H4K H 1.0394 0.976 0.5627 0.049 Uiso 1 1 calc R
C5K C 0.9382(7) 0.8590(6) 0.5118(5) 0.041(2) Uani 1 1 d .
H5K H 0.9788 0.8543 0.4816 0.049 Uiso 1 1 calc R
C6K C 0.8425(7) 0.7931(5) 0.5068(4) 0.0285(16) Uani 1 1 d .
H6K H 0.8175 0.7445 0.4726 0.034 Uiso 1 1 calc R
C1L C 0.4903(6) 0.1399(4) 0.5550(4) 0.0218(14) Uani 1 1 d .
H1L H 0.4779 0.0919 0.5193 0.026 Uiso 1 1 calc R
C2L C 0.3973(6) 0.1560(4) 0.5502(4) 0.0216(14) Uani 1 1 d .
H2L H 0.3305 0.1173 0.5129 0.026 Uiso 1 1 calc R
C3L C 0.3785(6) 0.1923(4) 0.6142(4) 0.0249(15) Uani 1 1 d .
H31L H 0.361 0.1491 0.6435 0.03 Uiso 1 1 calc R
H32L H 0.3152 0.2079 0.5982 0.03 Uiso 1 1 calc R
C4L C 0.4746(7) 0.2680(5) 0.6597(4) 0.0289(16) Uani 1 1 d .
H41L H 0.5191 0.2499 0.6978 0.035 Uiso 1 1 calc R
H42L H 0.4477 0.3051 0.6819 0.035 Uiso 1 1 calc R
C5L C 0.5458(6) 0.3167(4) 0.6181(4) 0.0236(14) Uani 1 1 d .
H5L H 0.5575 0.3768 0.6229 0.028 Uiso 1 1 calc R
C6L C 0.6375(6) 0.2991(4) 0.6115(3) 0.0234(14) Uani 1 1 d .
H6L H 0.7008 0.3494 0.6122 0.028 Uiso 1 1 calc R
C7L C 0.6680(7) 0.2331(5) 0.6474(4) 0.0310(17) Uani 1 1 d .
H71L H 0.6901 0.2501 0.6991 0.037 Uiso 1 1 calc R
H72L H 0.7305 0.2284 0.6353 0.037 Uiso 1 1 calc R
C8L C 0.5738(7) 0.1480(5) 0.6251(4) 0.0283(16) Uani 1 1 d .
H81L H 0.6029 0.1043 0.6216 0.034 Uiso 1 1 calc R
H82L H 0.5379 0.139 0.662 0.034 Uiso 1 1 calc R
Cl1 Cl 0.7653(2) 0.39531(14) 0.25286(11) 0.0425(5) Uani 1 1 d .
Cl2 Cl 0.7351(2) 0.65893(16) 0.33439(12) 0.0456(6) Uani 1 1 d .
Cl1M Cl 0.1163(4) 0.7615(3) 0.1826(3) 0.1087(15) Uani 1 1 d .
Cl3M Cl 0.0434(8) 0.8432(6) 0.0719(3) 0.202(4) Uani 1 1 d .
C2M C 0.1231(15) 0.7965(14) 0.1072(10) 0.107(6) Uani 1 1 d .
H21M H 0.1984 0.8353 0.1155 0.128 Uiso 1 1 calc R
H22M H 0.1094 0.7487 0.0717 0.128 Uiso 1 1 calc R
Cl1N Cl 0.7437(3) 0.1552(3) 0.2490(2) 0.0845(10) Uani 1 1 d .
Cl2N Cl 0.9679(4) 0.2593(3) 0.3381(3) 0.1219(19) Uani 1 1 d .
C2N C 0.8275(7) 0.2079(6) 0.3395(5) 0.042(2) Uani 1 1 d U
H21N H 0.824 0.1672 0.3718 0.05 Uiso 1 1 calc R
H22N H 0.8015 0.2493 0.3558 0.05 Uiso 1 1 calc R
Cl1P Cl 0.0430(2) 0.77650(18) 0.34574(14) 0.0574(7) Uani 1 1 d .
Cl2P Cl 0.0552(4) 0.6971(3) 0.4694(2) 0.0963(14) Uani 1 1 d .
C2P C -0.0019(12) 0.6856(8) 0.3799(7) 0.073(4) Uani 1 1 d .
H21P H -0.0813 0.6658 0.3688 0.087 Uiso 1 1 calc R
H22P H 0.0145 0.6424 0.3561 0.087 Uiso 1 1 calc R
Cl1Q Cl 0.0782(3) 0.5046(3) 0.3882(2) 0.0960(13) Uani 1 1 d D
Cl3Q Cl 0.0838(3) 0.5522(4) 0.2522(2) 0.1164(18) Uani 1 1 d D
C2Q C 0.0557(17) 0.4723(10) 0.2974(7) 0.112(6) Uani 1 1 d DU
H21Q H 0.1012 0.4406 0.2932 0.134 Uiso 1 1 calc R
H22Q H -0.0207 0.4345 0.2755 0.134 Uiso 1 1 calc R
O1W O 0.6087(6) 0.4908(5) 0.2241(5) 0.067(2) Uani 1 1 d .
O2W O 0.1112(11) 0.3691(9) 0.0625(7) 0.125(5) Uani 1 1 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 0 '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'
O O 0.0106 0.006 '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'
P P 0.1023 0.0942 '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_3
C5A Ir1 C5F 88.4(3) .
C5A Ir1 C6F 81.2(3) .
C5F Ir1 C6F 38.9(3) .
C5A Ir1 C1F 150.9(3) .
C5F Ir1 C1F 86.7(3) .
C6F Ir1 C1F 77.0(3) .
C5A Ir1 C2F 165.5(3) .
C5F Ir1 C2F 79.2(3) .
C6F Ir1 C2F 93.5(3) .
C1F Ir1 C2F 36.8(3) .
C5A Ir1 P1 90.26(19) .
C5F Ir1 P1 162.8(2) .
C6F Ir1 P1 124.0(2) .
C1F Ir1 P1 86.1(2) .
C2F Ir1 P1 103.8(2) .
C5A Ir1 P2 91.59(19) 2_665
C5F Ir1 P2 98.5(2) 2_665
C6F Ir1 P2 136.5(2) 2_665
C1F Ir1 P2 117.5(2) 2_665
C2F Ir1 P2 82.9(2) 2_665
P1 Ir1 P2 98.71(6) 2_665
C5G Ir2 C5L 88.6(3) .
C5G Ir2 C6L 80.8(3) .
C5L Ir2 C6L 39.1(3) .
C5G Ir2 C1L 151.2(3) .
C5L Ir2 C1L 86.6(3) .
C6L Ir2 C1L 77.6(3) .
C5G Ir2 C2L 166.0(3) .
C5L Ir2 C2L 79.6(3) .
C6L Ir2 C2L 94.5(3) .
C1L Ir2 C2L 36.3(3) .
C5G Ir2 P3 90.58(18) .
C5L Ir2 P3 162.4(2) .
C6L Ir2 P3 123.5(2) .
C1L Ir2 P3 85.76(19) .
C2L Ir2 P3 102.95(18) .
C5G Ir2 P4 90.86(18) 2_666
C5L Ir2 P4 99.4(2) 2_666
C6L Ir2 P4 137.3(2) 2_666
C1L Ir2 P4 117.90(19) 2_666
C2L Ir2 P4 83.69(19) 2_666
P3 Ir2 P4 98.20(6) 2_666
C1B P1 C8A 103.1(3) .
C1B P1 C1C 100.3(3) .
C8A P1 C1C 101.1(3) .
C1B P1 Ir1 119.2(2) .
C8A P1 Ir1 112.3(2) .
C1C P1 Ir1 118.2(3) .
C1D P2 C10A 104.7(3) .
C1D P2 C1E 102.4(3) .
C10A P2 C1E 100.2(3) .
C1D P2 Ir1 118.5(3) 2_665
C10A P2 Ir1 108.0(2) 2_665
C1E P2 Ir1 120.6(2) 2_665
C1H P3 C8G 104.1(3) .
C1H P3 C1I 98.7(3) .
C8G P3 C1I 99.3(3) .
C1H P3 Ir2 118.6(2) .
C8G P3 Ir2 112.3(2) .
C1I P3 Ir2 121.0(2) .
C1K P4 C10G 103.9(3) .
C1K P4 C1J 102.8(3) .
C10G P4 C1J 99.3(3) .
C1K P4 Ir2 118.8(2) 2_666
C10G P4 Ir2 109.6(2) 2_666
C1J P4 Ir2 119.7(2) 2_666
C2A N1A C5A 112.0(6) .
C2A N1A C7A 120.6(6) .
C5A N1A C7A 127.4(6) .
N3A C2A N1A 106.6(6) .
N3A C2A C6A 126.5(6) .
N1A C2A C6A 126.9(6) .
C2A N3A C4A 108.9(6) .
C2A N3A C9A 127.3(6) .
C4A N3A C9A 123.8(6) .
C5A C4A N3A 110.8(6) .
C5A C4A H4A 124.6 .
N3A C4A H4A 124.6 .
C4A C5A N1A 101.7(6) .
C4A C5A Ir1 128.4(5) .
N1A C5A Ir1 129.4(5) .
C2A C6A H61A 109.5 .
C2A C6A H62A 109.5 .
H61A C6A H62A 109.5 .
C2A C6A H63A 109.5 .
H61A C6A H63A 109.5 .
H62A C6A H63A 109.5 .
N1A C7A C8A 111.6(6) .
N1A C7A H71A 109.3 .
C8A C7A H71A 109.3 .
N1A C7A H72A 109.3 .
C8A C7A H72A 109.3 .
H71A C7A H72A 108 .
C7A C8A P1 109.3(5) .
C7A C8A H81A 109.8 .
P1 C8A H81A 109.8 .
C7A C8A H82A 109.8 .
P1 C8A H82A 109.8 .
H81A C8A H82A 108.3 .
N3A C9A C10A 111.4(6) .
N3A C9A H91A 109.3 .
C10A C9A H91A 109.3 .
N3A C9A H92A 109.3 .
C10A C9A H92A 109.3 .
H91A C9A H92A 108 .
C9A C10A P2 118.6(5) .
C9A C10A H101 107.7 .
P2 C10A H101 107.7 .
C9A C10A H102 107.7 .
P2 C10A H102 107.7 .
H101 C10A H102 107.1 .
C6B C1B C2B 118.6(7) .
C6B C1B P1 121.6(5) .
C2B C1B P1 119.7(6) .
C3B C2B C1B 120.8(8) .
C3B C2B H2B 119.6 .
C1B C2B H2B 119.6 .
C4B C3B C2B 119.9(8) .
C4B C3B H3B 120 .
C2B C3B H3B 120 .
C3B C4B C5B 120.0(8) .
C3B C4B H4B 120 .
C5B C4B H4B 120 .
C4B C5B C6B 120.1(8) .
C4B C5B H5B 120 .
C6B C5B H5B 120 .
C1B C6B C5B 120.6(7) .
C1B C6B H6B 119.7 .
C5B C6B H6B 119.7 .
C6C C1C C2C 118.9(7) .
C6C C1C P1 119.7(6) .
C2C C1C P1 121.3(6) .
C3C C2C C1C 120.7(8) .
C3C C2C H2C 119.7 .
C1C C2C H2C 119.7 .
C2C C3C C4C 119.5(8) .
C2C C3C H3C 120.2 .
C4C C3C H3C 120.2 .
C5C C4C C3C 119.9(8) .
C5C C4C H4C 120.1 .
C3C C4C H4C 120.1 .
C4C C5C C6C 120.1(9) .
C4C C5C H5C 119.9 .
C6C C5C H5C 119.9 .
C1C C6C C5C 120.8(8) .
C1C C6C H6C 119.6 .
C5C C6C H6C 119.6 .
C2D C1D C6D 117.2(7) .
C2D C1D P2 122.9(6) .
C6D C1D P2 119.8(5) .
C3D C2D C1D 120.5(7) .
C3D C2D H2D 119.7 .
C1D C2D H2D 119.7 .
C4D C3D C2D 121.6(8) .
C4D C3D H3D 119.2 .
C2D C3D H3D 119.2 .
C3D C4D C5D 118.8(8) .
C3D C4D H4D 120.6 .
C5D C4D H4D 120.6 .
C6D C5D C4D 120.1(8) .
C6D C5D H5D 119.9 .
C4D C5D H5D 119.9 .
C5D C6D C1D 121.7(7) .
C5D C6D H6D 119.1 .
C1D C6D H6D 119.1 .
C2E C1E C6E 118.3(6) .
C2E C1E P2 123.0(5) .
C6E C1E P2 118.5(5) .
C1E C2E C3E 120.9(7) .
C1E C2E H2E 119.6 .
C3E C2E H2E 119.6 .
C4E C3E C2E 119.9(8) .
C4E C3E H3E 120 .
C2E C3E H3E 120 .
C3E C4E C5E 120.3(7) .
C3E C4E H4E 119.9 .
C5E C4E H4E 119.9 .
C4E C5E C6E 120.2(7) .
C4E C5E H5E 119.9 .
C6E C5E H5E 119.9 .
C1E C6E C5E 120.4(7) .
C1E C6E H6E 119.8 .
C5E C6E H6E 119.8 .
C2F C1F C8F 122.4(7) .
C2F C1F Ir1 71.8(4) .
C8F C1F Ir1 116.1(5) .
C2F C1F H1F 113.4 .
C8F C1F H1F 113.4 .
Ir1 C1F H1F 113.4 .
C1F C2F C3F 123.0(7) .
C1F C2F Ir1 71.3(4) .
C3F C2F Ir1 110.5(5) .
C1F C2F H2F 114.7 .
C3F C2F H2F 114.7 .
Ir1 C2F H2F 114.7 .
C2F C3F C4F 114.1(7) .
C2F C3F H31F 108.7 .
C4F C3F H31F 108.7 .
C2F C3F H32F 108.7 .
C4F C3F H32F 108.7 .
H31F C3F H32F 107.6 .
C5F C4F C3F 112.8(6) .
C5F C4F H41F 109 .
C3F C4F H41F 109 .
C5F C4F H42F 109 .
C3F C4F H42F 109 .
H41F C4F H42F 107.8 .
C6F C5F C4F 121.5(7) .
C6F C5F Ir1 70.7(4) .
C4F C5F Ir1 115.8(5) .
C6F C5F H5F 114 .
C4F C5F H5F 114 .
Ir1 C5F H5F 114 .
C5F C6F C7F 121.2(7) .
C5F C6F Ir1 70.4(4) .
C7F C6F Ir1 117.1(6) .
C5F C6F H6F 113.8 .
C7F C6F H6F 113.8 .
Ir1 C6F H6F 113.8 .
C6F C7F C8F 112.3(7) .
C6F C7F H71F 109.1 .
C8F C7F H71F 109.1 .
C6F C7F H72F 109.1 .
C8F C7F H72F 109.1 .
H71F C7F H72F 107.9 .
C1F C8F C7F 113.2(6) .
C1F C8F H81F 108.9 .
C7F C8F H81F 108.9 .
C1F C8F H82F 108.9 .
C7F C8F H82F 108.9 .
H81F C8F H82F 107.8 .
C2G N1G C5G 112.3(6) .
C2G N1G C7G 121.9(6) .
C5G N1G C7G 125.8(6) .
N3G C2G N1G 106.7(6) .
N3G C2G C6G 125.5(6) .
N1G C2G C6G 127.7(6) .
C2G N3G C4G 108.4(6) .
C2G N3G C9G 127.5(6) .
C4G N3G C9G 124.1(6) .
C5G C4G N3G 110.9(6) .
C5G C4G H4G 124.6 .
N3G C4G H4G 124.6 .
C4G C5G N1G 101.8(6) .
C4G C5G Ir2 128.1(5) .
N1G C5G Ir2 129.9(5) .
C2G C6G H61G 109.5 .
C2G C6G H62G 109.5 .
H61G C6G H62G 109.5 .
C2G C6G H63G 109.5 .
H61G C6G H63G 109.5 .
H62G C6G H63G 109.5 .
N1G C7G C8G 112.1(6) .
N1G C7G H71G 109.2 .
C8G C7G H71G 109.2 .
N1G C7G H72G 109.2 .
C8G C7G H72G 109.2 .
H71G C7G H72G 107.9 .
C7G C8G P3 108.5(5) .
C7G C8G H81G 110 .
P3 C8G H81G 110 .
C7G C8G H82G 110 .
P3 C8G H82G 110 .
H81G C8G H82G 108.4 .
N3G C9G C10G 110.6(5) .
N3G C9G H91G 109.5 .
C10G C9G H91G 109.5 .
N3G C9G H92G 109.5 .
C10G C9G H92G 109.5 .
H91G C9G H92G 108.1 .
C9G C10G P4 117.5(5) .
C9G C10G H103 107.9 .
P4 C10G H103 107.9 .
C9G C10G H104 107.9 .
P4 C10G H104 107.9 .
H103 C10G H104 107.2 .
C6H C1H C2H 118.1(6) .
C6H C1H P3 119.7(5) .
C2H C1H P3 122.2(5) .
C3H C2H C1H 119.8(7) .
C3H C2H H2H 120.1 .
C1H C2H H2H 120.1 .
C2H C3H C4H 121.9(7) .
C2H C3H H3H 119.1 .
C4H C3H H3H 119.1 .
C3H C4H C5H 118.4(7) .
C3H C4H H4H 120.8 .
C5H C4H H4H 120.8 .
C6H C5H C4H 119.8(7) .
C6H C5H H5H 120.1 .
C4H C5H H5H 120.1 .
C5H C6H C1H 122.2(7) .
C5H C6H H6H 118.9 .
C1H C6H H6H 118.9 .
C2I C1I C6I 117.9(7) .
C2I C1I P3 122.0(5) .
C6I C1I P3 119.9(5) .
C1I C2I C3I 121.2(7) .
C1I C2I H2I 119.4 .
C3I C2I H2I 119.4 .
C4I C3I C2I 119.7(7) .
C4I C3I H3I 120.2 .
C2I C3I H3I 120.2 .
C5I C4I C3I 120.0(7) .
C5I C4I H4I 120 .
C3I C4I H4I 120 .
C4I C5I C6I 120.5(7) .
C4I C5I H5I 119.7 .
C6I C5I H5I 119.7 .
C5I C6I C1I 120.6(7) .
C5I C6I H6I 119.7 .
C1I C6I H6I 119.7 .
C6J C1J C2J 118.2(7) .
C6J C1J P4 118.3(6) .
C2J C1J P4 123.5(6) .
C1J C2J C3J 120.3(8) .
C1J C2J H2J 119.8 .
C3J C2J H2J 119.8 .
C4J C3J C2J 119.9(9) .
C4J C3J H3J 120 .
C2J C3J H3J 120 .
C5J C4J C3J 120.3(8) .
C5J C4J H4J 119.9 .
C3J C4J H4J 119.9 .
C4J C5J C6J 120.3(9) .
C4J C5J H5J 119.9 .
C6J C5J H5J 119.9 .
C1J C6J C5J 120.9(8) .
C1J C6J H6J 119.6 .
C5J C6J H6J 119.6 .
C6K C1K C2K 118.4(7) .
C6K C1K P4 122.0(6) .
C2K C1K P4 119.3(5) .
C3K C2K C1K 121.8(7) .
C3K C2K H2K 119.1 .
C1K C2K H2K 119.1 .
C4K C3K C2K 119.5(8) .
C4K C3K H3K 120.2 .
C2K C3K H3K 120.2 .
C3K C4K C5K 119.7(8) .
C3K C4K H4K 120.2 .
C5K C4K H4K 120.2 .
C4K C5K C6K 121.0(8) .
C4K C5K H5K 119.5 .
C6K C5K H5K 119.5 .
C1K C6K C5K 119.7(7) .
C1K C6K H6K 120.2 .
C5K C6K H6K 120.2 .
C2L C1L C8L 122.7(7) .
C2L C1L Ir2 72.4(4) .
C8L C1L Ir2 115.6(5) .
C2L C1L H1L 113.3 .
C8L C1L H1L 113.3 .
Ir2 C1L H1L 113.3 .
C1L C2L C3L 122.1(6) .
C1L C2L Ir2 71.3(4) .
C3L C2L Ir2 110.0(4) .
C1L C2L H2L 115.1 .
C3L C2L H2L 115.1 .
Ir2 C2L H2L 115.1 .
C2L C3L C4L 114.0(6) .
C2L C3L H31L 108.8 .
C4L C3L H31L 108.8 .
C2L C3L H32L 108.8 .
C4L C3L H32L 108.8 .
H31L C3L H32L 107.7 .
C3L C4L C5L 113.1(6) .
C3L C4L H41L 109 .
C5L C4L H41L 109 .
C3L C4L H42L 109 .
C5L C4L H42L 109 .
H41L C4L H42L 107.8 .
C6L C5L C4L 121.3(6) .
C6L C5L Ir2 70.6(4) .
C4L C5L Ir2 115.3(5) .
C6L C5L H5L 114.2 .
C4L C5L H5L 114.2 .
Ir2 C5L H5L 114.2 .
C5L C6L C7L 120.9(7) .
C5L C6L Ir2 70.3(4) .
C7L C6L Ir2 116.8(5) .
C5L C6L H6L 114 .
C7L C6L H6L 114 .
Ir2 C6L H6L 114 .
C6L C7L C8L 111.9(6) .
C6L C7L H71L 109.2 .
C8L C7L H71L 109.2 .
C6L C7L H72L 109.2 .
C8L C7L H72L 109.2 .
H71L C7L H72L 107.9 .
C1L C8L C7L 113.0(6) .
C1L C8L H81L 109 .
C7L C8L H81L 109 .
C1L C8L H82L 109 .
C7L C8L H82L 109 .
H81L C8L H82L 107.8 .
Cl3M C2M Cl1M 119.4(12) .
Cl3M C2M H21M 107.5 .
Cl1M C2M H21M 107.5 .
Cl3M C2M H22M 107.5 .
Cl1M C2M H22M 107.5 .
H21M C2M H22M 107 .
Cl1N C2N Cl2N 107.2(5) .
Cl1N C2N H21N 110.3 .
Cl2N C2N H21N 110.3 .
Cl1N C2N H22N 110.3 .
Cl2N C2N H22N 110.3 .
H21N C2N H22N 108.5 .
Cl2P C2P Cl1P 114.0(8) .
Cl2P C2P H21P 108.7 .
Cl1P C2P H21P 108.7 .
Cl2P C2P H22P 108.7 .
Cl1P C2P H22P 108.7 .
H21P C2P H22P 107.6 .
Cl3Q C2Q Cl1Q 113.5(9) .
Cl3Q C2Q H21Q 108.9 .
Cl1Q C2Q H21Q 108.9 .
Cl3Q C2Q H22Q 108.9 .
Cl1Q C2Q H22Q 108.9 .
H21Q C2Q H22Q 107.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C5A 2.088(7) .
Ir1 C5F 2.157(7) .
Ir1 C6F 2.162(8) .
Ir1 C1F 2.232(7) .
Ir1 C2F 2.239(7) .
Ir1 P1 2.3160(18) .
Ir1 P2 2.4107(19) 2_665
Ir2 C5G 2.075(6) .
Ir2 C5L 2.160(7) .
Ir2 C6L 2.165(7) .
Ir2 C1L 2.230(6) .
Ir2 C2L 2.244(7) .
Ir2 P3 2.3113(17) .
Ir2 P4 2.4153(18) 2_666
P1 C1B 1.840(8) .
P1 C8A 1.840(7) .
P1 C1C 1.843(8) .
P2 C1D 1.827(7) .
P2 C10A 1.838(7) .
P2 C1E 1.844(7) .
P2 Ir1 2.4107(19) 2_665
P3 C1H 1.828(7) .
P3 C8G 1.828(7) .
P3 C1I 1.831(7) .
P4 C1K 1.834(7) .
P4 C10G 1.837(7) .
P4 C1J 1.851(7) .
P4 Ir2 2.4154(18) 2_666
N1A C2A 1.346(9) .
N1A C5A 1.433(8) .
N1A C7A 1.479(9) .
C2A N3A 1.339(9) .
C2A C6A 1.472(9) .
N3A C4A 1.386(9) .
N3A C9A 1.466(9) .
C4A C5A 1.365(10) .
C4A H4A 0.95 .
C6A H61A 0.98 .
C6A H62A 0.98 .
C6A H63A 0.98 .
C7A C8A 1.515(10) .
C7A H71A 0.99 .
C7A H72A 0.99 .
C8A H81A 0.99 .
C8A H82A 0.99 .
C9A C10A 1.534(10) .
C9A H91A 0.99 .
C9A H92A 0.99 .
C10A H101 0.99 .
C10A H102 0.99 .
C1B C6B 1.390(10) .
C1B C2B 1.402(10) .
C2B C3B 1.389(12) .
C2B H2B 0.95 .
C3B C4B 1.384(13) .
C3B H3B 0.95 .
C4B C5B 1.389(12) .
C4B H4B 0.95 .
C5B C6B 1.393(11) .
C5B H5B 0.95 .
C6B H6B 0.95 .
C1C C6C 1.376(12) .
C1C C2C 1.396(11) .
C2C C3C 1.390(12) .
C2C H2C 0.95 .
C3C C4C 1.400(15) .
C3C H3C 0.95 .
C4C C5C 1.370(14) .
C4C H4C 0.95 .
C5C C6C 1.401(11) .
C5C H5C 0.95 .
C6C H6C 0.95 .
C1D C2D 1.402(10) .
C1D C6D 1.416(10) .
C2D C3D 1.396(11) .
C2D H2D 0.95 .
C3D C4D 1.378(13) .
C3D H3D 0.95 .
C4D C5D 1.400(13) .
C4D H4D 0.95 .
C5D C6D 1.383(11) .
C5D H5D 0.95 .
C6D H6D 0.95 .
C1E C2E 1.392(10) .
C1E C6E 1.393(10) .
C2E C3E 1.400(10) .
C2E H2E 0.95 .
C3E C4E 1.364(12) .
C3E H3E 0.95 .
C4E C5E 1.383(12) .
C4E H4E 0.95 .
C5E C6E 1.395(10) .
C5E H5E 0.95 .
C6E H6E 0.95 .
C1F C2F 1.412(11) .
C1F C8F 1.505(11) .
C1F H1F 1 .
C2F C3F 1.511(10) .
C2F H2F 1 .
C3F C4F 1.525(11) .
C3F H31F 0.99 .
C3F H32F 0.99 .
C4F C5F 1.523(11) .
C4F H41F 0.99 .
C4F H42F 0.99 .
C5F C6F 1.437(11) .
C5F H5F 1 .
C6F C7F 1.515(11) .
C6F H6F 1 .
C7F C8F 1.529(12) .
C7F H71F 0.99 .
C7F H72F 0.99 .
C8F H81F 0.99 .
C8F H82F 0.99 .
N1G C2G 1.345(9) .
N1G C5G 1.407(8) .
N1G C7G 1.476(9) .
C2G N3G 1.336(9) .
C2G C6G 1.483(10) .
N3G C4G 1.375(9) .
N3G C9G 1.469(8) .
C4G C5G 1.371(9) .
C4G H4G 0.95 .
C6G H61G 0.98 .
C6G H62G 0.98 .
C6G H63G 0.98 .
C7G C8G 1.520(10) .
C7G H71G 0.99 .
C7G H72G 0.99 .
C8G H81G 0.99 .
C8G H82G 0.99 .
C9G C10G 1.530(9) .
C9G H91G 0.99 .
C9G H92G 0.99 .
C10G H103 0.99 .
C10G H104 0.99 .
C1H C6H 1.392(10) .
C1H C2H 1.406(9) .
C2H C3H 1.378(11) .
C2H H2H 0.95 .
C3H C4H 1.391(12) .
C3H H3H 0.95 .
C4H C5H 1.405(11) .
C4H H4H 0.95 .
C5H C6H 1.372(10) .
C5H H5H 0.95 .
C6H H6H 0.95 .
C1I C2I 1.390(10) .
C1I C6I 1.412(10) .
C2I C3I 1.395(11) .
C2I H2I 0.95 .
C3I C4I 1.393(12) .
C3I H3I 0.95 .
C4I C5I 1.373(12) .
C4I H4I 0.95 .
C5I C6I 1.387(10) .
C5I H5I 0.95 .
C6I H6I 0.95 .
C1J C6J 1.386(11) .
C1J C2J 1.393(11) .
C2J C3J 1.401(11) .
C2J H2J 0.95 .
C3J C4J 1.383(15) .
C3J H3J 0.95 .
C4J C5J 1.351(14) .
C4J H4J 0.95 .
C5J C6J 1.402(10) .
C5J H5J 0.95 .
C6J H6J 0.95 .
C1K C6K 1.395(10) .
C1K C2K 1.397(10) .
C2K C3K 1.387(10) .
C2K H2K 0.95 .
C3K C4K 1.380(12) .
C3K H3K 0.95 .
C4K C5K 1.388(13) .
C4K H4K 0.95 .
C5K C6K 1.396(11) .
C5K H5K 0.95 .
C6K H6K 0.95 .
C1L C2L 1.396(10) .
C1L C8L 1.524(10) .
C1L H1L 1 .
C2L C3L 1.520(9) .
C2L H2L 1 .
C3L C4L 1.524(11) .
C3L H31L 0.99 .
C3L H32L 0.99 .
C4L C5L 1.531(10) .
C4L H41L 0.99 .
C4L H42L 0.99 .
C5L C6L 1.448(10) .
C5L H5L 1 .
C6L C7L 1.522(10) .
C6L H6L 1 .
C7L C8L 1.538(11) .
C7L H71L 0.99 .
C7L H72L 0.99 .
C8L H81L 0.99 .
C8L H82L 0.99 .
Cl1M C2M 1.679(17) .
Cl3M C2M 1.636(18) .
C2M H21M 0.99 .
C2M H22M 0.99 .
Cl1N C2N 1.841(10) .
Cl2N C2N 1.851(11) .
C2N H21N 0.99 .
C2N H22N 0.99 .
Cl1P C2P 1.750(12) .
Cl2P C2P 1.721(14) .
C2P H21P 0.99 .
C2P H22P 0.99 .
Cl1Q C2Q 1.779(14) .
Cl3Q C2Q 1.702(14) .
C2Q H21Q 0.99 .
C2Q H22Q 0.99 .
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
C5A Ir1 P1 C1B 133.9(3) .
C5F Ir1 P1 C1B -140.5(7) .
C6F Ir1 P1 C1B -146.5(4) .
C1F Ir1 P1 C1B -75.0(3) .
C2F Ir1 P1 C1B -42.5(3) .
P2 Ir1 P1 C1B 42.3(3) 2_665
C5A Ir1 P1 C8A 13.3(3) .
C5F Ir1 P1 C8A 98.8(7) .
C6F Ir1 P1 C8A 92.9(4) .
C1F Ir1 P1 C8A 164.4(3) .
C2F Ir1 P1 C8A -163.1(3) .
P2 Ir1 P1 C8A -78.4(3) 2_665
C5A Ir1 P1 C1C -103.9(3) .
C5F Ir1 P1 C1C -18.3(7) .
C6F Ir1 P1 C1C -24.3(4) .
C1F Ir1 P1 C1C 47.2(3) .
C2F Ir1 P1 C1C 79.8(4) .
P2 Ir1 P1 C1C 164.5(3) 2_665
C5G Ir2 P3 C1H -132.5(3) .
C5L Ir2 P3 C1H 140.4(7) .
C6L Ir2 P3 C1H 148.2(3) .
C1L Ir2 P3 C1H 76.1(3) .
C2L Ir2 P3 C1H 43.8(3) .
P4 Ir2 P3 C1H -41.5(3) 2_666
C5G Ir2 P3 C8G -11.0(3) .
C5L Ir2 P3 C8G -98.1(7) .
C6L Ir2 P3 C8G -90.3(4) .
C1L Ir2 P3 C8G -162.4(3) .
C2L Ir2 P3 C8G 165.3(3) .
P4 Ir2 P3 C8G 80.0(3) 2_666
C5G Ir2 P3 C1I 105.7(3) .
C5L Ir2 P3 C1I 18.6(7) .
C6L Ir2 P3 C1I 26.4(4) .
C1L Ir2 P3 C1I -45.7(3) .
C2L Ir2 P3 C1I -78.0(3) .
P4 Ir2 P3 C1I -163.3(3) 2_666
C5A N1A C2A N3A -0.5(8) .
C7A N1A C2A N3A 176.2(6) .
C5A N1A C2A C6A -178.0(7) .
C7A N1A C2A C6A -1.3(11) .
N1A C2A N3A C4A 1.5(8) .
C6A C2A N3A C4A 179.0(7) .
N1A C2A N3A C9A 178.9(6) .
C6A C2A N3A C9A -3.6(12) .
C2A N3A C4A C5A -2.1(8) .
C9A N3A C4A C5A -179.6(6) .
N3A C4A C5A N1A 1.6(8) .
N3A C4A C5A Ir1 -171.1(5) .
C2A N1A C5A C4A -0.7(8) .
C7A N1A C5A C4A -177.1(7) .
C2A N1A C5A Ir1 171.9(5) .
C7A N1A C5A Ir1 -4.5(10) .
C5F Ir1 C5A C4A 23.3(7) .
C6F Ir1 C5A C4A 61.7(7) .
C1F Ir1 C5A C4A 103.8(8) .
C2F Ir1 C5A C4A -8.0(15) .
P1 Ir1 C5A C4A -173.8(6) .
P2 Ir1 C5A C4A -75.1(6) 2_665
C5F Ir1 C5A N1A -147.4(6) .
C6F Ir1 C5A N1A -109.0(6) .
C1F Ir1 C5A N1A -67.0(9) .
C2F Ir1 C5A N1A -178.7(9) .
P1 Ir1 C5A N1A 15.4(6) .
P2 Ir1 C5A N1A 114.1(6) 2_665
C2A N1A C7A C8A 138.1(7) .
C5A N1A C7A C8A -45.8(9) .
N1A C7A C8A P1 74.0(7) .
C1B P1 C8A C7A 174.4(5) .
C1C P1 C8A C7A 70.9(6) .
Ir1 P1 C8A C7A -56.0(5) .
C2A N3A C9A C10A -102.2(8) .
C4A N3A C9A C10A 74.8(8) .
N3A C9A C10A P2 -150.8(5) .
C1D P2 C10A C9A -66.3(6) .
C1E P2 C10A C9A 39.5(6) .
Ir1 P2 C10A C9A 166.5(5) 2_665
C8A P1 C1B C6B 29.7(7) .
C1C P1 C1B C6B 133.8(6) .
Ir1 P1 C1B C6B -95.5(6) .
C8A P1 C1B C2B -154.7(6) .
C1C P1 C1B C2B -50.6(6) .
Ir1 P1 C1B C2B 80.1(6) .
C6B C1B C2B C3B 0.5(11) .
P1 C1B C2B C3B -175.2(6) .
C1B C2B C3B C4B 0.4(12) .
C2B C3B C4B C5B -1.4(13) .
C3B C4B C5B C6B 1.4(12) .
C2B C1B C6B C5B -0.4(11) .
P1 C1B C6B C5B 175.2(6) .
C4B C5B C6B C1B -0.5(12) .
C1B P1 C1C C6C 147.2(6) .
C8A P1 C1C C6C -107.1(7) .
Ir1 P1 C1C C6C 15.8(7) .
C1B P1 C1C C2C -36.5(7) .
C8A P1 C1C C2C 69.1(7) .
Ir1 P1 C1C C2C -167.9(6) .
C6C C1C C2C C3C -3.0(12) .
P1 C1C C2C C3C -179.3(7) .
C1C C2C C3C C4C 0.8(13) .
C2C C3C C4C C5C 1.2(14) .
C3C C4C C5C C6C -1.0(14) .
C2C C1C C6C C5C 3.2(12) .
P1 C1C C6C C5C 179.6(6) .
C4C C5C C6C C1C -1.2(13) .
C10A P2 C1D C2D -9.1(8) .
C1E P2 C1D C2D -113.3(7) .
Ir1 P2 C1D C2D 111.3(7) 2_665
C10A P2 C1D C6D 174.1(6) .
C1E P2 C1D C6D 69.9(7) .
Ir1 P2 C1D C6D -65.5(7) 2_665
C6D C1D C2D C3D 0.2(13) .
P2 C1D C2D C3D -176.6(7) .
C1D C2D C3D C4D 0.9(16) .
C2D C3D C4D C5D -1.1(16) .
C3D C4D C5D C6D 0.3(15) .
C4D C5D C6D C1D 0.8(13) .
C2D C1D C6D C5D -1.0(12) .
P2 C1D C6D C5D 175.9(7) .
C1D P2 C1E C2E -2.9(7) .
C10A P2 C1E C2E -110.6(7) .
Ir1 P2 C1E C2E 131.3(6) 2_665
C1D P2 C1E C6E 172.9(6) .
C10A P2 C1E C6E 65.2(6) .
Ir1 P2 C1E C6E -52.9(6) 2_665
C6E C1E C2E C3E 1.3(11) .
P2 C1E C2E C3E 177.1(6) .
C1E C2E C3E C4E -1.3(12) .
C2E C3E C4E C5E 0.9(13) .
C3E C4E C5E C6E -0.4(13) .
C2E C1E C6E C5E -0.8(11) .
P2 C1E C6E C5E -176.8(6) .
C4E C5E C6E C1E 0.4(12) .
C5A Ir1 C1F C2F -157.1(5) .
C5F Ir1 C1F C2F -76.3(5) .
C6F Ir1 C1F C2F -114.4(5) .
P1 Ir1 C1F C2F 119.4(4) .
P2 Ir1 C1F C2F 21.6(5) 2_665
C5A Ir1 C1F C8F -39.3(9) .
C5F Ir1 C1F C8F 41.5(6) .
C6F Ir1 C1F C8F 3.4(6) .
C2F Ir1 C1F C8F 117.8(8) .
P1 Ir1 C1F C8F -122.8(6) .
P2 Ir1 C1F C8F 139.4(5) 2_665
C8F C1F C2F C3F -7.1(11) .
Ir1 C1F C2F C3F 102.8(7) .
C8F C1F C2F Ir1 -109.9(7) .
C5A Ir1 C2F C1F 131.0(10) .
C5F Ir1 C2F C1F 99.1(5) .
C6F Ir1 C2F C1F 62.8(5) .
P1 Ir1 C2F C1F -63.5(4) .
P2 Ir1 C2F C1F -160.8(4) 2_665
C5A Ir1 C2F C3F 11.8(15) .
C5F Ir1 C2F C3F -20.1(6) .
C6F Ir1 C2F C3F -56.4(6) .
C1F Ir1 C2F C3F -119.2(8) .
P1 Ir1 C2F C3F 177.2(5) .
P2 Ir1 C2F C3F 80.0(5) 2_665
C1F C2F C3F C4F -49.7(10) .
Ir1 C2F C3F C4F 30.9(8) .
C2F C3F C4F C5F -25.9(10) .
C3F C4F C5F C6F 90.2(9) .
C3F C4F C5F Ir1 7.9(9) .
C5A Ir1 C5F C6F 77.9(5) .
C1F Ir1 C5F C6F -73.3(5) .
C2F Ir1 C5F C6F -109.7(5) .
P1 Ir1 C5F C6F -7.9(10) .
P2 Ir1 C5F C6F 169.3(4) 2_665
C5A Ir1 C5F C4F -165.6(6) .
C6F Ir1 C5F C4F 116.4(8) .
C1F Ir1 C5F C4F 43.1(6) .
C2F Ir1 C5F C4F 6.8(6) .
P1 Ir1 C5F C4F 108.5(8) .
P2 Ir1 C5F C4F -74.2(6) 2_665
C4F C5F C6F C7F 1.4(11) .
Ir1 C5F C6F C7F 110.5(7) .
C4F C5F C6F Ir1 -109.1(7) .
C5A Ir1 C6F C5F -98.5(5) .
C1F Ir1 C6F C5F 101.1(5) .
C2F Ir1 C6F C5F 67.9(5) .
P1 Ir1 C6F C5F 177.2(3) .
P2 Ir1 C6F C5F -15.4(6) 2_665
C5A Ir1 C6F C7F 145.7(6) .
C5F Ir1 C6F C7F -115.8(8) .
C1F Ir1 C6F C7F -14.8(6) .
C2F Ir1 C6F C7F -47.9(6) .
P1 Ir1 C6F C7F 61.3(7) .
P2 Ir1 C6F C7F -131.3(5) 2_665
C5F C6F C7F C8F -59.0(10) .
Ir1 C6F C7F C8F 23.5(9) .
C2F C1F C8F C7F 92.2(9) .
Ir1 C1F C8F C7F 8.0(10) .
C6F C7F C8F C1F -19.6(11) .
C5G N1G C2G N3G 0.0(8) .
C7G N1G C2G N3G -177.8(6) .
C5G N1G C2G C6G 176.4(7) .
C7G N1G C2G C6G -1.4(11) .
N1G C2G N3G C4G -0.2(7) .
C6G C2G N3G C4G -176.7(7) .
N1G C2G N3G C9G -178.6(6) .
C6G C2G N3G C9G 4.9(11) .
C2G N3G C4G C5G 0.4(8) .
C9G N3G C4G C5G 178.8(6) .
N3G C4G C5G N1G -0.3(7) .
N3G C4G C5G Ir2 174.5(5) .
C2G N1G C5G C4G 0.2(7) .
C7G N1G C5G C4G 177.9(6) .
C2G N1G C5G Ir2 -174.5(5) .
C7G N1G C5G Ir2 3.2(10) .
C5L Ir2 C5G C4G -27.9(6) .
C6L Ir2 C5G C4G -66.5(6) .
C1L Ir2 C5G C4G -108.1(7) .
C2L Ir2 C5G C4G 4.6(15) .
P3 Ir2 C5G C4G 169.6(6) .
P4 Ir2 C5G C4G 71.4(6) 2_666
C5L Ir2 C5G N1G 145.5(6) .
C6L Ir2 C5G N1G 106.9(6) .
C1L Ir2 C5G N1G 65.3(9) .
C2L Ir2 C5G N1G 178.0(9) .
P3 Ir2 C5G N1G -17.0(6) .
P4 Ir2 C5G N1G -115.2(6) 2_666
C2G N1G C7G C8G -133.2(7) .
C5G N1G C7G C8G 49.3(9) .
N1G C7G C8G P3 -75.6(6) .
C1H P3 C8G C7G -177.1(5) .
C1I P3 C8G C7G -75.6(5) .
Ir2 P3 C8G C7G 53.4(5) .
C2G N3G C9G C10G 107.0(7) .
C4G N3G C9G C10G -71.1(8) .
N3G C9G C10G P4 151.1(5) .
C1K P4 C10G C9G 59.4(6) .
C1J P4 C10G C9G -46.3(6) .
Ir2 P4 C10G C9G -172.7(4) 2_666
C8G P3 C1H C6H 160.5(6) .
C1I P3 C1H C6H 58.6(6) .
Ir2 P3 C1H C6H -73.9(6) .
C8G P3 C1H C2H -20.9(6) .
C1I P3 C1H C2H -122.9(6) .
Ir2 P3 C1H C2H 104.6(5) .
C6H C1H C2H C3H 0.7(10) .
P3 C1H C2H C3H -177.9(5) .
C1H C2H C3H C4H -1.1(11) .
C2H C3H C4H C5H 0.9(12) .
C3H C4H C5H C6H -0.2(12) .
C4H C5H C6H C1H -0.2(12) .
C2H C1H C6H C5H 0.0(11) .
P3 C1H C6H C5H 178.6(6) .
C1H P3 C1I C2I -147.6(6) .
C8G P3 C1I C2I 106.5(6) .
Ir2 P3 C1I C2I -16.6(7) .
C1H P3 C1I C6I 37.2(6) .
C8G P3 C1I C6I -68.8(6) .
Ir2 P3 C1I C6I 168.1(5) .
C6I C1I C2I C3I -2.2(11) .
P3 C1I C2I C3I -177.6(6) .
C1I C2I C3I C4I 1.2(12) .
C2I C3I C4I C5I 0.9(12) .
C3I C4I C5I C6I -1.9(12) .
C4I C5I C6I C1I 0.9(12) .
C2I C1I C6I C5I 1.2(11) .
P3 C1I C6I C5I 176.7(6) .
C1K P4 C1J C6J -177.9(6) .
C10G P4 C1J C6J -71.3(6) .
Ir2 P4 C1J C6J 47.8(6) 2_666
C1K P4 C1J C2J -0.5(7) .
C10G P4 C1J C2J 106.1(7) .
Ir2 P4 C1J C2J -134.8(6) 2_666
C6J C1J C2J C3J 0.0(12) .
P4 C1J C2J C3J -177.4(7) .
C1J C2J C3J C4J -2.0(14) .
C2J C3J C4J C5J 3.3(15) .
C3J C4J C5J C6J -2.5(15) .
C2J C1J C6J C5J 0.9(12) .
P4 C1J C6J C5J 178.4(7) .
C4J C5J C6J C1J 0.4(14) .
C10G P4 C1K C6K 20.6(7) .
C1J P4 C1K C6K 123.8(6) .
Ir2 P4 C1K C6K -101.4(6) 2_666
C10G P4 C1K C2K -165.8(6) .
C1J P4 C1K C2K -62.6(6) .
Ir2 P4 C1K C2K 72.2(6) 2_666
C6K C1K C2K C3K -0.6(11) .
P4 C1K C2K C3K -174.4(6) .
C1K C2K C3K C4K 0.4(12) .
C2K C3K C4K C5K -0.6(14) .
C3K C4K C5K C6K 1.1(15) .
C2K C1K C6K C5K 1.1(12) .
P4 C1K C6K C5K 174.7(7) .
C4K C5K C6K C1K -1.4(14) .
C5G Ir2 C1L C2L 157.9(5) .
C5L Ir2 C1L C2L 77.1(4) .
C6L Ir2 C1L C2L 115.7(5) .
P3 Ir2 C1L C2L -118.7(4) .
P4 Ir2 C1L C2L -21.6(5) 2_666
C5G Ir2 C1L C8L 39.4(9) .
C5L Ir2 C1L C8L -41.3(6) .
C6L Ir2 C1L C8L -2.8(5) .
C2L Ir2 C1L C8L -118.5(7) .
P3 Ir2 C1L C8L 122.8(5) .
P4 Ir2 C1L C8L -140.1(5) 2_666
C8L C1L C2L C3L 7.1(10) .
Ir2 C1L C2L C3L -102.4(6) .
C8L C1L C2L Ir2 109.5(6) .
C5G Ir2 C2L C1L -131.5(10) .
C5L Ir2 C2L C1L -98.4(4) .
C6L Ir2 C2L C1L -62.0(4) .
P3 Ir2 C2L C1L 63.9(4) .
P4 Ir2 C2L C1L 160.9(4) 2_666
C5G Ir2 C2L C3L -13.3(14) .
C5L Ir2 C2L C3L 19.9(5) .
C6L Ir2 C2L C3L 56.2(5) .
C1L Ir2 C2L C3L 118.2(7) .
P3 Ir2 C2L C3L -177.9(5) .
P4 Ir2 C2L C3L -80.9(5) 2_666
C1L C2L C3L C4L 48.5(9) .
Ir2 C2L C3L C4L -31.4(7) .
C2L C3L C4L C5L 27.5(9) .
C3L C4L C5L C6L -91.5(8) .
C3L C4L C5L Ir2 -9.7(8) .
C5G Ir2 C5L C6L -77.1(4) .
C1L Ir2 C5L C6L 74.6(4) .
C2L Ir2 C5L C6L 110.5(4) .
P3 Ir2 C5L C6L 10.4(9) .
P4 Ir2 C5L C6L -167.7(4) 2_666
C5G Ir2 C5L C4L 166.7(6) .
C6L Ir2 C5L C4L -116.3(7) .
C1L Ir2 C5L C4L -41.7(6) .
C2L Ir2 C5L C4L -5.7(5) .
P3 Ir2 C5L C4L -105.9(8) .
P4 Ir2 C5L C4L 76.0(5) 2_666
C4L C5L C6L C7L -1.7(10) .
Ir2 C5L C6L C7L -110.1(6) .
C4L C5L C6L Ir2 108.4(6) .
C5G Ir2 C6L C5L 99.2(4) .
C1L Ir2 C6L C5L -99.9(4) .
C2L Ir2 C6L C5L -67.5(4) .
P3 Ir2 C6L C5L -176.3(3) .
P4 Ir2 C6L C5L 18.0(5) 2_666
C5G Ir2 C6L C7L -145.4(6) .
C5L Ir2 C6L C7L 115.4(8) .
C1L Ir2 C6L C7L 15.5(6) .
C2L Ir2 C6L C7L 47.9(6) .
P3 Ir2 C6L C7L -60.8(6) .
P4 Ir2 C6L C7L 133.5(5) 2_666
C5L C6L C7L C8L 56.7(9) .
Ir2 C6L C7L C8L -25.3(9) .
C2L C1L C8L C7L -94.5(9) .
Ir2 C1L C8L C7L -9.7(9) .
C6L C7L C8L C1L 21.9(9) .
