#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179050 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/12/4301258.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_4301258
loop_
_publ_author_name
'Kevin D. Atkinson'
'Michael J. Cowley'
'Simon B. Duckett'
'Paul I. P. Elliott'
'Gary G. R. Green'
'Joaquín López-Serrano'
'Iman G. Khazal'
'Adrian C. Whitwood'
_publ_contact_author_address
;Department of Chemistry,
University of York,
Heslington,
York, YO10 5DD,
UK
;
_publ_contact_author_email       sbd3@york.ac.uk
_publ_contact_author_name        'Prof Simon B Duckett'
_publ_section_title
;
Para-Hydrogen Induced Polarization without Incorporation of Para-Hydrogen
into the Analyte
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              663
_journal_page_last               670
_journal_paper_doi               10.1021/ic8020029
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C46 H42 Ir N2 P2, C6 H6, B F4'
_chemical_formula_sum            'C52 H48 B F4 Ir N2 P2'
_chemical_formula_weight         1041.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.3040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.1286(10)
_cell_length_b                   12.2780(6)
_cell_length_c                   18.2227(9)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.45
_cell_volume                     4503.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            45888
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    3.091
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03;(Sheldrick)'
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         11195
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                9514
_reflns_number_total             11196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8020029_si_001.cif
_cod_data_source_block           sbd0603a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4301258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13257(13) 0.89074(19) 0.55993(16) 0.0237(6) Uani 1 1 d . . .
H1 H 0.1454 0.9150 0.6074 0.028 Uiso 1 1 calc R . .
C2 C 0.06635(14) 0.8960(2) 0.54065(19) 0.0333(7) Uani 1 1 d . . .
H2 H 0.0345 0.9224 0.5745 0.040 Uiso 1 1 calc R . .
C3 C 0.04686(15) 0.8624(2) 0.4711(2) 0.0385(8) Uani 1 1 d . . .
H3 H 0.0018 0.8676 0.4558 0.046 Uiso 1 1 calc R . .
C4 C 0.09430(14) 0.8214(2) 0.42513(17) 0.0326(7) Uani 1 1 d . . .
H4 H 0.0824 0.7963 0.3775 0.039 Uiso 1 1 calc R . .
C5 C 0.15970(13) 0.8169(2) 0.44868(14) 0.0240(5) Uani 1 1 d . . .
H5 H 0.1919 0.7869 0.4165 0.029 Uiso 1 1 calc R . .
C6 C 0.22817(14) 0.7732(2) 0.67867(15) 0.0268(6) Uani 1 1 d . . .
H6 H 0.1981 0.7428 0.6440 0.032 Uiso 1 1 calc R . .
C7 C 0.22285(17) 0.7420(2) 0.75120(15) 0.0371(7) Uani 1 1 d . . .
H7 H 0.1893 0.6921 0.7658 0.045 Uiso 1 1 calc R . .
C8 C 0.26632(18) 0.7836(3) 0.80164(16) 0.0442(9) Uani 1 1 d . . .
H8 H 0.2639 0.7626 0.8517 0.053 Uiso 1 1 calc R . .
C9 C 0.31358(18) 0.8564(3) 0.77858(16) 0.0381(8) Uani 1 1 d . . .
H9 H 0.3443 0.8865 0.8128 0.046 Uiso 1 1 calc R . .
C10 C 0.31641(15) 0.8861(2) 0.70509(15) 0.0260(6) Uani 1 1 d . . .
H10 H 0.3491 0.9369 0.6899 0.031 Uiso 1 1 calc R . .
C11 C 0.27028(12) 0.61569(18) 0.46456(14) 0.0176(5) Uani 1 1 d . . .
C12 C 0.21023(13) 0.5842(2) 0.49696(15) 0.0227(5) Uani 1 1 d . . .
H12 H 0.2011 0.6057 0.5460 0.027 Uiso 1 1 calc R . .
C13 C 0.16425(14) 0.5228(2) 0.45900(16) 0.0301(6) Uani 1 1 d . . .
H13 H 0.1242 0.5014 0.4822 0.036 Uiso 1 1 calc R . .
C14 C 0.17623(14) 0.4923(2) 0.38711(16) 0.0319(7) Uani 1 1 d . . .
H14 H 0.1445 0.4500 0.3609 0.038 Uiso 1 1 calc R . .
C15 C 0.23475(14) 0.5237(2) 0.35369(15) 0.0294(6) Uani 1 1 d . . .
H15 H 0.2430 0.5033 0.3043 0.035 Uiso 1 1 calc R . .
C16 C 0.28158(13) 0.5850(2) 0.39187(14) 0.0212(5) Uani 1 1 d . . .
H16 H 0.3216 0.6062 0.3684 0.025 Uiso 1 1 calc R . .
C17 C 0.40162(11) 0.70158(19) 0.45915(12) 0.0155(5) Uani 1 1 d . . .
C18 C 0.42175(12) 0.7901(2) 0.41737(13) 0.0187(5) Uani 1 1 d . . .
H18 H 0.3980 0.8568 0.4202 0.022 Uiso 1 1 calc R . .
C19 C 0.47673(13) 0.7817(2) 0.37120(14) 0.0238(5) Uani 1 1 d . . .
H19 H 0.4906 0.8430 0.3434 0.029 Uiso 1 1 calc R . .
C20 C 0.51080(12) 0.6846(2) 0.36604(14) 0.0226(5) Uani 1 1 d . . .
H20 H 0.5474 0.6785 0.3336 0.027 Uiso 1 1 calc R . .
C21 C 0.49181(13) 0.5958(2) 0.40818(14) 0.0218(5) Uani 1 1 d . . .
H21 H 0.5158 0.5293 0.4051 0.026 Uiso 1 1 calc R . .
C22 C 0.43773(12) 0.60438(19) 0.45477(14) 0.0186(5) Uani 1 1 d . . .
H22 H 0.4251 0.5438 0.4839 0.022 Uiso 1 1 calc R . .
C23 C 0.35019(12) 0.62738(19) 0.59645(13) 0.0171(5) Uani 1 1 d . . .
C24 C 0.32674(13) 0.5232(2) 0.61234(14) 0.0214(5) Uani 1 1 d . . .
H24 H 0.2988 0.4867 0.5781 0.026 Uiso 1 1 calc R . .
C25 C 0.34394(14) 0.4722(2) 0.67792(15) 0.0260(6) Uani 1 1 d . . .
H25 H 0.3270 0.4018 0.6887 0.031 Uiso 1 1 calc R . .
C26 C 0.38557(14) 0.5239(2) 0.72736(15) 0.0273(6) Uani 1 1 d . . .
H26 H 0.3972 0.4891 0.7722 0.033 Uiso 1 1 calc R . .
C27 C 0.41038(14) 0.6267(2) 0.71155(15) 0.0246(6) Uani 1 1 d . . .
H27 H 0.4395 0.6618 0.7452 0.030 Uiso 1 1 calc R . .
C28 C 0.39265(12) 0.6780(2) 0.64683(13) 0.0194(5) Uani 1 1 d . . .
H28 H 0.4096 0.7485 0.6365 0.023 Uiso 1 1 calc R . .
C29 C 0.19838(12) 1.11763(19) 0.49592(14) 0.0190(5) Uani 1 1 d . . .
C30 C 0.16008(12) 1.2030(2) 0.52311(15) 0.0238(5) Uani 1 1 d . . .
H30 H 0.1700 1.2335 0.5698 0.029 Uiso 1 1 calc R . .
C31 C 0.10720(14) 1.2433(2) 0.48169(18) 0.0332(7) Uani 1 1 d . . .
H31 H 0.0811 1.3014 0.5004 0.040 Uiso 1 1 calc R . .
C32 C 0.09241(14) 1.1995(2) 0.41359(18) 0.0346(7) Uani 1 1 d . . .
H32 H 0.0562 1.2274 0.3857 0.041 Uiso 1 1 calc R . .
C33 C 0.13038(14) 1.1152(2) 0.38608(17) 0.0309(7) Uani 1 1 d . . .
H33 H 0.1204 1.0852 0.3392 0.037 Uiso 1 1 calc R . .
C34 C 0.18297(13) 1.0747(2) 0.42711(14) 0.0228(5) Uani 1 1 d . . .
H34 H 0.2089 1.0167 0.4081 0.027 Uiso 1 1 calc R . .
C35 C 0.33767(12) 1.14479(19) 0.49912(13) 0.0178(5) Uani 1 1 d . . .
C36 C 0.32590(13) 1.2552(2) 0.48577(14) 0.0233(5) Uani 1 1 d . . .
H36 H 0.2852 1.2873 0.5007 0.028 Uiso 1 1 calc R . .
C37 C 0.37342(14) 1.3180(2) 0.45081(16) 0.0299(6) Uani 1 1 d . . .
H37 H 0.3649 1.3929 0.4415 0.036 Uiso 1 1 calc R . .
C38 C 0.43298(14) 1.2727(2) 0.42936(14) 0.0283(6) Uani 1 1 d . . .
H38 H 0.4653 1.3159 0.4050 0.034 Uiso 1 1 calc R . .
C39 C 0.44520(14) 1.1643(2) 0.44351(15) 0.0281(6) Uani 1 1 d . . .
H39 H 0.4864 1.1329 0.4296 0.034 Uiso 1 1 calc R . .
C40 C 0.39763(13) 1.1007(2) 0.47799(15) 0.0236(6) Uani 1 1 d . . .
H40 H 0.4065 1.0259 0.4871 0.028 Uiso 1 1 calc R . .
C41 C 0.27037(13) 1.11754(18) 0.63572(13) 0.0179(5) Uani 1 1 d . . .
C42 C 0.21433(14) 1.10604(19) 0.68022(14) 0.0225(5) Uani 1 1 d . . .
H42 H 0.1737 1.0812 0.6594 0.027 Uiso 1 1 calc R . .
C43 C 0.21760(15) 1.1305(2) 0.75423(15) 0.0274(6) Uani 1 1 d . . .
H43 H 0.1792 1.1235 0.7840 0.033 Uiso 1 1 calc R . .
C44 C 0.27732(15) 1.1655(2) 0.78501(15) 0.0286(6) Uani 1 1 d . . .
H44 H 0.2799 1.1809 0.8360 0.034 Uiso 1 1 calc R . .
C45 C 0.33228(14) 1.1778(2) 0.74211(14) 0.0269(6) Uani 1 1 d . . .
H45 H 0.3727 1.2025 0.7635 0.032 Uiso 1 1 calc R . .
C46 C 0.32960(13) 1.1543(2) 0.66727(14) 0.0223(5) Uani 1 1 d . . .
H46 H 0.3680 1.1633 0.6378 0.027 Uiso 1 1 calc R . .
C47 C 0.0581(3) 0.6507(3) 0.1697(3) 0.0782(15) Uani 1 1 d . . .
H47 H 0.0492 0.7255 0.1785 0.094 Uiso 1 1 calc R . .
C48 C 0.0091(2) 0.5842(4) 0.1422(4) 0.0902(18) Uani 1 1 d . . .
H48 H -0.0337 0.6132 0.1320 0.108 Uiso 1 1 calc R . .
C49 C 0.0216(2) 0.4774(3) 0.1295(3) 0.0675(12) Uani 1 1 d . . .
H49 H -0.0123 0.4316 0.1101 0.081 Uiso 1 1 calc R . .
C50 C 0.08286(18) 0.4362(3) 0.1446(2) 0.0540(10) Uani 1 1 d . . .
H50 H 0.0915 0.3612 0.1362 0.065 Uiso 1 1 calc R . .
C51 C 0.13244(17) 0.5016(3) 0.17192(19) 0.0472(9) Uani 1 1 d . . .
H51 H 0.1751 0.4719 0.1819 0.057 Uiso 1 1 calc R . .
C52 C 0.1205(2) 0.6088(3) 0.1846(2) 0.0536(10) Uani 1 1 d . . .
H52 H 0.1546 0.6544 0.2036 0.064 Uiso 1 1 calc R . .
Ir1 Ir 0.285999(4) 0.877618(7) 0.538138(4) 0.01304(3) Uani 1 1 d D . .
N1 N 0.17998(10) 0.85279(16) 0.51460(12) 0.0183(4) Uani 1 1 d . . .
N2 N 0.27392(11) 0.84461(17) 0.65468(11) 0.0202(4) Uani 1 1 d . . .
P1 P 0.32642(3) 0.70602(5) 0.51491(3) 0.01446(12) Uani 1 1 d . . .
P2 P 0.27228(3) 1.06378(5) 0.54263(3) 0.01443(12) Uani 1 1 d . . .
B1 B 0.51158(19) 0.0491(3) 0.2512(2) 0.0266(19) Uani 0.50 1 d PD A -1
F1 F 0.53768(15) 0.0389(3) 0.32173(16) 0.0408(9) Uani 0.50 1 d PD A -1
F2 F 0.4952(3) 0.1572(2) 0.2378(3) 0.0503(17) Uani 0.50 1 d PD A -1
F3 F 0.55882(16) 0.0148(3) 0.20085(17) 0.0358(8) Uani 0.50 1 d PD A -1
F4 F 0.45500(15) -0.0153(3) 0.24502(19) 0.0400(9) Uani 0.50 1 d PD A -1
B2 B 1.0000 0.0287(3) 0.7500 0.0463(14) Uani 1 2 d SD . .
F5 F 1.0413(4) 0.0754(6) 0.7937(4) 0.135(4) Uani 0.50 1 d PD B -2
F6 F 0.9912(5) -0.0739(4) 0.7675(5) 0.180(6) Uani 0.50 1 d PD B -2
F7 F 0.9416(3) 0.0783(8) 0.7496(4) 0.139(4) Uani 0.50 1 d PD B -2
F8 F 1.0219(4) 0.0334(6) 0.6812(2) 0.146(4) Uani 0.50 1 d PD B -2
H1' H 0.3647(4) 0.906(2) 0.5514(17) 0.040(9) Uiso 1 1 d D . .
H1" H 0.2989(16) 0.902(3) 0.4510(5) 0.044(10) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.2(3) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 123.3(3) . . ?
N2 C6 H6 118.4 . . ?
C7 C6 H6 118.4 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 119.8(3) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
N2 C10 C9 121.8(3) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C16 C11 C12 118.0(2) . . ?
C16 C11 P1 122.44(19) . . ?
C12 C11 P1 119.21(19) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.5(2) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C18 C17 C22 118.9(2) . . ?
C18 C17 P1 121.75(18) . . ?
C22 C17 P1 119.26(18) . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C17 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C28 118.5(2) . . ?
C24 C23 P1 124.4(2) . . ?
C28 C23 P1 117.05(18) . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C30 C29 C34 118.9(2) . . ?
C30 C29 P2 123.7(2) . . ?
C34 C29 P2 117.21(19) . . ?
C31 C30 C29 119.8(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C40 C35 C36 118.7(2) . . ?
C40 C35 P2 122.59(19) . . ?
C36 C35 P2 118.7(2) . . ?
C37 C36 C35 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 120.5(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.8(2) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C46 C41 C42 118.9(2) . . ?
C46 C41 P2 118.60(19) . . ?
C42 C41 P2 121.61(19) . . ?
C43 C42 C41 120.6(3) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.8(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.6(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 119.9(3) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
C48 C47 C52 120.0(4) . . ?
C48 C47 H47 120.0 . . ?
C52 C47 H47 120.0 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 119.6(4) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 120.8(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C52 C51 C50 120.0(4) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 119.3(4) . . ?
C51 C52 H52 120.4 . . ?
C47 C52 H52 120.4 . . ?
N2 Ir1 N1 92.94(8) . . ?
N2 Ir1 P1 92.89(6) . . ?
N1 Ir1 P1 100.45(5) . . ?
N2 Ir1 P2 97.82(6) . . ?
N1 Ir1 P2 91.61(5) . . ?
P1 Ir1 P2 163.44(2) . . ?
N2 Ir1 H1' 90.5(11) . . ?
N1 Ir1 H1' 175.0(11) . . ?
P1 Ir1 H1' 83.0(11) . . ?
P2 Ir1 H1' 84.3(11) . . ?
N2 Ir1 H1" 177.3(12) . . ?
N1 Ir1 H1" 89.7(12) . . ?
P1 Ir1 H1" 86.2(11) . . ?
P2 Ir1 H1" 82.5(11) . . ?
H1' Ir1 H1" 86.9(16) . . ?
C5 N1 C1 116.7(2) . . ?
C5 N1 Ir1 120.76(17) . . ?
C1 N1 Ir1 121.50(18) . . ?
C6 N2 C10 117.1(2) . . ?
C6 N2 Ir1 121.21(18) . . ?
C10 N2 Ir1 121.30(19) . . ?
C11 P1 C17 102.38(11) . . ?
C11 P1 C23 104.20(11) . . ?
C17 P1 C23 102.80(11) . . ?
C11 P1 Ir1 115.48(8) . . ?
C17 P1 Ir1 115.12(8) . . ?
C23 P1 Ir1 115.12(8) . . ?
C41 P2 C35 103.00(11) . . ?
C41 P2 C29 106.30(12) . . ?
C35 P2 C29 100.73(11) . . ?
C41 P2 Ir1 113.32(8) . . ?
C35 P2 Ir1 115.88(8) . . ?
C29 P2 Ir1 116.01(8) . . ?
F2 B1 F3 109.6(3) . . ?
F2 B1 F4 109.6(3) . . ?
F3 B1 F4 109.6(3) . . ?
F2 B1 F1 109.7(3) . . ?
F3 B1 F1 109.0(3) . . ?
F4 B1 F1 109.2(3) . . ?
F5 B2 F5 126.9(7) . 2_756 ?
F5 B2 F6 119.5(7) . 2_756 ?
F5 B2 F6 111.5(3) 2_756 2_756 ?
F5 B2 F6 111.5(3) . . ?
F5 B2 F6 119.5(8) 2_756 . ?
F6 B2 F6 32.4(8) 2_756 . ?
F5 B2 F7 38.6(3) . 2_756 ?
F5 B2 F7 111.7(3) 2_756 2_756 ?
F6 B2 F7 108.8(3) 2_756 2_756 ?
F6 B2 F7 124.1(8) . 2_756 ?
F5 B2 F7 111.7(3) . . ?
F5 B2 F7 38.6(3) 2_756 . ?
F6 B2 F7 124.1(8) 2_756 . ?
F6 B2 F7 108.8(3) . . ?
F7 B2 F7 125.2(9) 2_756 . ?
F5 B2 F8 110.4(3) . . ?
F5 B2 F8 67.3(3) 2_756 . ?
F6 B2 F8 76.5(6) 2_756 . ?
F6 B2 F8 108.4(3) . . ?
F7 B2 F8 71.8(3) 2_756 . ?
F7 B2 F8 105.9(3) . . ?
F5 B2 F8 67.3(3) . 2_756 ?
F5 B2 F8 110.4(3) 2_756 2_756 ?
F6 B2 F8 108.4(3) 2_756 2_756 ?
F6 B2 F8 76.5(6) . 2_756 ?
F7 B2 F8 105.9(3) 2_756 2_756 ?
F7 B2 F8 71.8(3) . 2_756 ?
F8 B2 F8 175.1(6) . 2_756 ?
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
C1 N1 1.349(3) . ?
C1 C2 1.378(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.341(3) . ?
C5 H5 0.9500 . ?
C6 N2 1.346(3) . ?
C6 C7 1.381(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.373(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.351(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.397(3) . ?
C11 C12 1.402(3) . ?
C11 P1 1.827(2) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 C22 1.400(3) . ?
C17 P1 1.828(2) . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 C28 1.397(3) . ?
C23 P1 1.833(2) . ?
C24 C25 1.391(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.393(3) . ?
C29 C34 1.394(4) . ?
C29 P2 1.833(3) . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.380(4) . ?
C35 C36 1.397(3) . ?
C35 P2 1.833(2) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.380(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.396(4) . ?
C41 C42 1.400(4) . ?
C41 P2 1.821(2) . ?
C42 C43 1.383(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.366(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.373(7) . ?
C47 C52 1.382(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.355(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.360(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.372(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.358(5) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
Ir1 N2 2.177(2) . ?
Ir1 N1 2.196(2) . ?
Ir1 P1 2.2987(6) . ?
Ir1 P2 2.3038(6) . ?
Ir1 H1' 1.639(11) . ?
Ir1 H1" 1.639(13) . ?
B1 F2 1.389(3) . ?
B1 F3 1.391(4) . ?
B1 F4 1.391(3) . ?
B1 F1 1.391(4) . ?
B2 F5 1.284(4) . ?
B2 F5 1.284(4) 2_756 ?
B2 F6 1.312(4) 2_756 ?
B2 F6 1.312(4) . ?
B2 F7 1.323(4) 2_756 ?
B2 F7 1.323(4) . ?
B2 F8 1.332(4) . ?
B2 F8 1.332(4) 2_756 ?
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
N1 C1 C2 C3 -0.9(4) . . . . ?
C1 C2 C3 C4 2.3(4) . . . . ?
C2 C3 C4 C5 -1.3(4) . . . . ?
C3 C4 C5 N1 -1.3(4) . . . . ?
N2 C6 C7 C8 -1.0(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 N2 -0.4(4) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
P1 C11 C12 C13 175.2(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C12 C11 C16 C15 -1.0(4) . . . . ?
P1 C11 C16 C15 -174.5(2) . . . . ?
C22 C17 C18 C19 0.7(4) . . . . ?
P1 C17 C18 C19 -175.35(19) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 -1.8(4) . . . . ?
C19 C20 C21 C22 1.0(4) . . . . ?
C20 C21 C22 C17 0.7(4) . . . . ?
C18 C17 C22 C21 -1.5(4) . . . . ?
P1 C17 C22 C21 174.63(19) . . . . ?
C28 C23 C24 C25 1.7(4) . . . . ?
P1 C23 C24 C25 -175.71(19) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C23 -0.4(4) . . . . ?
C24 C23 C28 C27 -0.9(4) . . . . ?
P1 C23 C28 C27 176.72(19) . . . . ?
C34 C29 C30 C31 0.3(4) . . . . ?
P2 C29 C30 C31 175.9(2) . . . . ?
C29 C30 C31 C32 -0.1(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C32 C33 C34 C29 -0.1(4) . . . . ?
C30 C29 C34 C33 -0.2(4) . . . . ?
P2 C29 C34 C33 -176.1(2) . . . . ?
C40 C35 C36 C37 1.1(4) . . . . ?
P2 C35 C36 C37 -177.9(2) . . . . ?
C35 C36 C37 C38 -0.5(4) . . . . ?
C36 C37 C38 C39 -0.5(4) . . . . ?
C37 C38 C39 C40 1.0(4) . . . . ?
C36 C35 C40 C39 -0.6(4) . . . . ?
P2 C35 C40 C39 178.4(2) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C46 C41 C42 C43 -0.1(4) . . . . ?
P2 C41 C42 C43 168.92(19) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
C42 C43 C44 C45 1.3(4) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 C41 -0.2(4) . . . . ?
C42 C41 C46 C45 0.6(4) . . . . ?
P2 C41 C46 C45 -168.7(2) . . . . ?
C52 C47 C48 C49 -0.1(8) . . . . ?
C47 C48 C49 C50 0.4(8) . . . . ?
C48 C49 C50 C51 -0.7(7) . . . . ?
C49 C50 C51 C52 0.5(6) . . . . ?
C50 C51 C52 C47 -0.1(6) . . . . ?
C48 C47 C52 C51 -0.1(7) . . . . ?
C4 C5 N1 C1 2.6(4) . . . . ?
C4 C5 N1 Ir1 -165.9(2) . . . . ?
C2 C1 N1 C5 -1.5(4) . . . . ?
C2 C1 N1 Ir1 166.87(19) . . . . ?
N2 Ir1 N1 C5 -151.11(19) . . . . ?
P1 Ir1 N1 C5 -57.62(18) . . . . ?
P2 Ir1 N1 C5 110.97(18) . . . . ?
N2 Ir1 N1 C1 40.95(19) . . . . ?
P1 Ir1 N1 C1 134.44(18) . . . . ?
P2 Ir1 N1 C1 -56.97(18) . . . . ?
C7 C6 N2 C10 0.4(4) . . . . ?
C7 C6 N2 Ir1 173.7(2) . . . . ?
C9 C10 N2 C6 0.3(4) . . . . ?
C9 C10 N2 Ir1 -173.01(19) . . . . ?
N1 Ir1 N2 C6 32.63(19) . . . . ?
P1 Ir1 N2 C6 -68.00(19) . . . . ?
P2 Ir1 N2 C6 124.66(18) . . . . ?
N1 Ir1 N2 C10 -154.38(19) . . . . ?
P1 Ir1 N2 C10 104.99(18) . . . . ?
P2 Ir1 N2 C10 -62.34(18) . . . . ?
C16 C11 P1 C17 -16.7(2) . . . . ?
C12 C11 P1 C17 169.8(2) . . . . ?
C16 C11 P1 C23 -123.5(2) . . . . ?
C12 C11 P1 C23 63.0(2) . . . . ?
C16 C11 P1 Ir1 109.2(2) . . . . ?
C12 C11 P1 Ir1 -64.3(2) . . . . ?
C18 C17 P1 C11 108.9(2) . . . . ?
C22 C17 P1 C11 -67.1(2) . . . . ?
C18 C17 P1 C23 -143.2(2) . . . . ?
C22 C17 P1 C23 40.8(2) . . . . ?
C18 C17 P1 Ir1 -17.3(2) . . . . ?
C22 C17 P1 Ir1 166.74(16) . . . . ?
C24 C23 P1 C11 -1.2(2) . . . . ?
C28 C23 P1 C11 -178.67(18) . . . . ?
C24 C23 P1 C17 -107.7(2) . . . . ?
C28 C23 P1 C17 74.8(2) . . . . ?
C24 C23 P1 Ir1 126.30(19) . . . . ?
C28 C23 P1 Ir1 -51.2(2) . . . . ?
N2 Ir1 P1 C11 108.31(11) . . . . ?
N1 Ir1 P1 C11 14.78(11) . . . . ?
P2 Ir1 P1 C11 -121.32(11) . . . . ?
N2 Ir1 P1 C17 -132.62(10) . . . . ?
N1 Ir1 P1 C17 133.85(10) . . . . ?
P2 Ir1 P1 C17 -2.25(12) . . . . ?
N2 Ir1 P1 C23 -13.27(11) . . . . ?
N1 Ir1 P1 C23 -106.80(11) . . . . ?
P2 Ir1 P1 C23 117.10(11) . . . . ?
C46 C41 P2 C35 -32.9(2) . . . . ?
C42 C41 P2 C35 158.1(2) . . . . ?
C46 C41 P2 C29 -138.33(19) . . . . ?
C42 C41 P2 C29 52.6(2) . . . . ?
C46 C41 P2 Ir1 93.09(19) . . . . ?
C42 C41 P2 Ir1 -76.0(2) . . . . ?
C40 C35 P2 C41 111.7(2) . . . . ?
C36 C35 P2 C41 -69.3(2) . . . . ?
C40 C35 P2 C29 -138.6(2) . . . . ?
C36 C35 P2 C29 40.4(2) . . . . ?
C40 C35 P2 Ir1 -12.6(2) . . . . ?
C36 C35 P2 Ir1 166.38(17) . . . . ?
C30 C29 P2 C41 14.1(2) . . . . ?
C34 C29 P2 C41 -170.27(19) . . . . ?
C30 C29 P2 C35 -93.0(2) . . . . ?
C34 C29 P2 C35 82.6(2) . . . . ?
C30 C29 P2 Ir1 141.10(19) . . . . ?
C34 C29 P2 Ir1 -43.3(2) . . . . ?
N2 Ir1 P2 C41 9.13(11) . . . . ?
N1 Ir1 P2 C41 102.32(11) . . . . ?
P1 Ir1 P2 C41 -120.69(11) . . . . ?
N2 Ir1 P2 C35 127.91(11) . . . . ?
N1 Ir1 P2 C35 -138.90(10) . . . . ?
P1 Ir1 P2 C35 -1.92(12) . . . . ?
N2 Ir1 P2 C29 -114.26(11) . . . . ?
N1 Ir1 P2 C29 -21.07(11) . . . . ?
P1 Ir1 P2 C29 115.92(11) . . . . ?
