#------------------------------------------------------------------------------
#$Date: 2017-05-31 04:20:59 +0300 (Wed, 31 May 2017) $
#$Revision: 197056 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/61/1546134.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_1546134
loop_
_publ_author_name
'Yan, Hong'
'Li, Xiang'
'Yin, Yongheng'
'Lu, Changsheng'
'Tong, Xiao'
'Zhao, Qiang'
_publ_section_title
;
 Using highly emissive and environmentally sensitive
 o-carborane-functionalized metallophosphors to monitor mitochondrial
 polarity
;
_journal_name_full               'Chem. Sci.'
_journal_paper_doi               10.1039/C7SC00160F
_journal_year                    2017
_chemical_formula_moiety         'C37 H26 B10 F4 Ir N4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C38 H38 B10 Cl2 F10 Ir N4 P'
_chemical_formula_weight         1142.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-07-28 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.1890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.094(3)
_cell_length_b                   11.9824(8)
_cell_length_c                   19.1819(12)
_cell_measurement_reflns_used    5008
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.24
_cell_volume                     8973.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0014
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10315
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.7192
_exptl_absorpt_correction_T_min  0.6278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2011)'
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bolck
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         4.624
_refine_diff_density_min         -2.580
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         10380
_refine_ls_number_restraints     1229
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0922P)²+4.2005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                8200
_reflns_number_total             10300
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7sc00160f2.cif
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        8973.3(10)
_cod_original_sg_symbol_Hall     '-C 2yc  '
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               1546134
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.9015(2) 0.3816(6) 0.7788(4) 0.0201(15) Uani 1 1 d . . .
H1 H 0.9245 0.3374 0.7729 0.024 Uiso 1 1 calc R . .
B2 B 0.8596(2) 0.3297(6) 0.7374(4) 0.0219(16) Uani 1 1 d . . .
H2 H 0.8551 0.2512 0.7039 0.026 Uiso 1 1 calc R . .
B3 B 0.83450(19) 0.3648(6) 0.7945(4) 0.0189(15) Uani 1 1 d . . .
H3 H 0.8132 0.3096 0.7987 0.023 Uiso 1 1 calc R . .
B4 B 0.8614(2) 0.4387(6) 0.8719(4) 0.0200(15) Uani 1 1 d . . .
H4 H 0.8582 0.4320 0.9276 0.024 Uiso 1 1 calc R . .
B5 B 0.8993(2) 0.5300(6) 0.7839(5) 0.0229(16) Uani 1 1 d . . .
H5 H 0.9211 0.5842 0.7811 0.028 Uiso 1 1 calc R . .
B6 B 0.8726(2) 0.4564(7) 0.7062(5) 0.0231(16) Uani 1 1 d . . .
H6 H 0.8765 0.4632 0.6511 0.028 Uiso 1 1 calc R . .
B7 B 0.8307(2) 0.4440(7) 0.7142(4) 0.0238(17) Uani 1 1 d . . .
H7 H 0.8071 0.4419 0.6653 0.029 Uiso 1 1 calc R . .
B8 B 0.8319(2) 0.5121(7) 0.7989(5) 0.0251(17) Uani 1 1 d . . .
H8 H 0.8089 0.5549 0.8058 0.030 Uiso 1 1 calc R . .
B9 B 0.8744(2) 0.5647(6) 0.8399(4) 0.0213(16) Uani 1 1 d . . .
H9 H 0.8795 0.6426 0.8739 0.026 Uiso 1 1 calc R . .
B10 B 0.8556(2) 0.5690(7) 0.7433(5) 0.0262(18) Uani 1 1 d . . .
H10 H 0.8481 0.6496 0.7130 0.031 Uiso 1 1 calc R . .
C1 C 0.81678(17) -0.0341(5) 1.0786(4) 0.0168(13) Uani 1 1 d . . .
C2 C 0.83023(16) -0.0121(5) 1.1548(3) 0.0161(13) Uani 1 1 d . . .
C3 C 0.81432(17) -0.0613(5) 1.2012(3) 0.0166(13) Uani 1 1 d . . .
C4 C 0.78485(19) -0.1259(6) 1.1762(4) 0.0239(15) Uani 1 1 d . . .
H4A H 0.7741 -0.1575 1.2088 0.029 Uiso 1 1 calc R . .
C5 C 0.77203(17) -0.1416(5) 1.1012(4) 0.0210(14) Uani 1 1 d . . .
C6 C 0.78713(17) -0.1000(6) 1.0526(4) 0.0211(14) Uani 1 1 d . . .
H6A H 0.7777 -0.1154 1.0017 0.025 Uiso 1 1 calc R . .
C7 C 0.86050(16) 0.0597(5) 1.1776(4) 0.0172(13) Uani 1 1 d . . .
C8 C 0.87837(17) 0.0939(6) 1.2488(4) 0.0218(14) Uani 1 1 d . . .
H8A H 0.8708 0.0712 1.2887 0.026 Uiso 1 1 calc R . .
C9 C 0.90708(19) 0.1608(7) 1.2612(4) 0.0305(17) Uani 1 1 d . . .
H9A H 0.9195 0.1832 1.3098 0.037 Uiso 1 1 calc R . .
C10 C 0.91754(19) 0.1951(6) 1.2028(4) 0.0292(16) Uani 1 1 d . . .
H10A H 0.9370 0.2418 1.2102 0.035 Uiso 1 1 calc R . .
C11 C 0.89919(17) 0.1601(6) 1.1343(4) 0.0223(14) Uani 1 1 d . . .
H11A H 0.9064 0.1832 1.0942 0.027 Uiso 1 1 calc R . .
C12 C 0.81000(17) 0.1617(5) 0.9921(4) 0.0190(13) Uani 1 1 d . . .
C13 C 0.78385(15) 0.1457(5) 0.9254(3) 0.0146(12) Uani 1 1 d . . .
C14 C 0.76024(17) 0.2326(6) 0.8981(3) 0.0193(13) Uani 1 1 d . . .
C15 C 0.76245(18) 0.3340(6) 0.9345(4) 0.0219(14) Uani 1 1 d . . .
H15A H 0.7469 0.3931 0.9149 0.026 Uiso 1 1 calc R . .
C16 C 0.7879(2) 0.3447(6) 0.9997(4) 0.0274(16) Uani 1 1 d . . .
C17 C 0.81148(17) 0.2625(5) 1.0296(4) 0.0197(13) Uani 1 1 d . . .
H17A H 0.8286 0.2742 1.0754 0.024 Uiso 1 1 calc R . .
C18 C 0.78435(17) 0.0404(5) 0.8873(4) 0.0172(13) Uani 1 1 d . . .
C19 C 0.76025(17) 0.0018(6) 0.8228(4) 0.0217(14) Uani 1 1 d . . .
H19A H 0.7403 0.0445 0.7998 0.026 Uiso 1 1 calc R . .
C20 C 0.76556(18) -0.0982(7) 0.7929(4) 0.0278(16) Uani 1 1 d . . .
H20A H 0.7496 -0.1235 0.7483 0.033 Uiso 1 1 calc R . .
C21 C 0.79389(19) -0.1618(6) 0.8275(4) 0.0258(15) Uani 1 1 d . . .
H21A H 0.7976 -0.2312 0.8073 0.031 Uiso 1 1 calc R . .
C22 C 0.81674(17) -0.1229(5) 0.8918(4) 0.0186(13) Uani 1 1 d . . .
H22A H 0.8363 -0.1668 0.9161 0.022 Uiso 1 1 calc R . .
C23 C 0.90240(16) 0.0363(5) 0.9579(3) 0.0148(12) Uani 1 1 d . . .
C24 C 0.92193(17) 0.0646(6) 0.9136(4) 0.0212(14) Uani 1 1 d . . .
H24A H 0.9406 0.0188 0.9121 0.025 Uiso 1 1 calc R . .
C25 C 0.91400(16) 0.1605(5) 0.8713(3) 0.0181(13) Uani 1 1 d . . .
H25A H 0.9271 0.1801 0.8400 0.022 Uiso 1 1 calc R . .
C26 C 0.88720(15) 0.2278(5) 0.8744(3) 0.0141(12) Uani 1 1 d . . .
C27 C 0.86821(16) 0.1935(5) 0.9193(3) 0.0140(12) Uani 1 1 d . . .
H27A H 0.8496 0.2384 0.9219 0.017 Uiso 1 1 calc R . .
C28 C 0.87719(15) 0.3330(5) 0.8314(3) 0.0151(12) Uani 1 1 d . . .
C29 C 0.90038(18) 0.4505(5) 0.8584(4) 0.0213(14) Uani 1 1 d . . .
C30 C 0.93202(18) 0.4387(6) 0.9269(4) 0.0236(15) Uani 1 1 d . . .
H30A H 0.9287 0.3682 0.9518 0.028 Uiso 1 1 calc R . .
C31 C 0.9340(2) 0.5328(7) 0.9813(4) 0.0320(18) Uani 1 1 d . . .
H31A H 0.9535 0.5203 1.0255 0.048 Uiso 1 1 calc R . .
H31B H 0.9128 0.5344 0.9947 0.048 Uiso 1 1 calc R . .
H31C H 0.9368 0.6041 0.9590 0.048 Uiso 1 1 calc R . .
C32 C 0.9660(2) 0.4271(8) 0.9119(5) 0.0380(19) Uani 1 1 d . . .
H32A H 0.9845 0.4178 0.9585 0.057 Uiso 1 1 calc R . .
H32B H 0.9703 0.4942 0.8869 0.057 Uiso 1 1 calc R . .
H32C H 0.9653 0.3617 0.8808 0.057 Uiso 1 1 calc R . .
C33 C 0.90843(16) -0.0635(5) 1.0054(3) 0.0155(13) Uani 1 1 d . . .
C34 C 0.93800(16) -0.1272(5) 1.0210(4) 0.0211(14) Uani 1 1 d . . .
H34A H 0.9555 -0.1088 1.0002 0.025 Uiso 1 1 calc R . .
C35 C 0.94163(18) -0.2174(6) 1.0672(4) 0.0240(15) Uani 1 1 d . . .
H35A H 0.9620 -0.2608 1.0794 0.029 Uiso 1 1 calc R . .
C36 C 0.91580(19) -0.2451(6) 1.0960(4) 0.0272(16) Uani 1 1 d . . .
H36A H 0.9176 -0.3084 1.1268 0.033 Uiso 1 1 calc R . .
C37 C 0.88730(19) -0.1775(5) 1.0783(4) 0.0219(14) Uani 1 1 d . . .
H37A H 0.8695 -0.1959 1.0981 0.026 Uiso 1 1 calc R . .
F1 F 0.82786(11) -0.0506(3) 1.2753(2) 0.0278(10) Uani 1 1 d . . .
F2 F 0.74302(12) -0.2025(4) 1.0756(2) 0.0366(11) Uani 1 1 d . . .
F3 F 0.73481(11) 0.2215(4) 0.8338(2) 0.0307(10) Uani 1 1 d . . .
F4 F 0.79014(12) 0.4430(4) 1.0362(3) 0.0372(11) Uani 1 1 d . . .
Ir1 Ir 0.843718(6) 0.035437(19) 1.018766(12) 0.01239(9) Uani 1 1 d . . .
N1 N 0.87085(13) 0.0934(4) 1.1203(3) 0.0136(10) Uani 1 1 d . . .
N2 N 0.81210(13) -0.0238(4) 0.9215(3) 0.0160(11) Uani 1 1 d . . .
N3 N 0.87530(13) 0.0989(4) 0.9591(3) 0.0136(10) Uani 1 1 d . . .
N4 N 0.88312(13) -0.0869(4) 1.0348(3) 0.0164(11) Uani 1 1 d . . .
C38 C 0.0000 0.4461(9) 0.2500 0.037(3) Uani 1 2 d SD . .
H38A H 0.0049 0.3900 0.2233 0.045 Uiso 0.50 1 d PR . .
H38B H -0.0133 0.4119 0.2823 0.045 Uiso 0.50 1 d PR . .
Cl1 Cl -0.0269(3) 0.5517(8) 0.2004(6) 0.087(4) Uani 0.50 1 d PD . .
Cl2 Cl 0.0363(3) 0.5028(8) 0.3141(6) 0.060(2) Uani 0.50 1 d PD . .
C39 C 1.0000 0.9644(10) 0.2500 0.053(4) Uani 1 2 d SD . .
H39A H 1.0113 0.9821 0.3056 0.064 Uiso 0.50 1 d PR . .
H39B H 1.0012 1.0294 0.2260 0.064 Uiso 0.50 1 d PR . .
Cl3 Cl 0.95819(14) 0.9238(5) 0.2447(3) 0.0573(13) Uani 0.50 1 d PD . .
Cl4 Cl 1.02306(19) 0.8518(7) 0.2323(4) 0.085(2) Uani 0.50 1 d PD . .
P1A P 0.9920(2) 0.1963(7) 0.0903(5) 0.0217(14) Uani 0.482(4) 1 d PDU A 1
F5A F 0.9875(3) 0.1785(11) 0.0056(5) 0.041(3) Uani 0.482(4) 1 d PDU A 1
F6A F 0.9967(4) 0.2127(11) 0.1758(5) 0.033(3) Uani 0.482(4) 1 d PDU A 1
F7A F 0.9648(3) 0.0987(10) 0.0863(6) 0.028(2) Uani 0.482(4) 1 d PDU A 1
F8A F 0.9616(4) 0.2856(11) 0.0706(6) 0.039(3) Uani 0.482(4) 1 d PDU A 1
F9A F 1.0188(4) 0.2935(10) 0.0948(6) 0.040(3) Uani 0.482(4) 1 d PDU A 1
F10A F 1.0222(3) 0.1058(10) 0.1108(6) 0.028(2) Uani 0.482(4) 1 d PDU A 1
P1B P 0.9946(3) 0.2032(10) 0.0853(8) 0.024(2) Uani 0.291(9) 1 d PDU B 2
F5B F 0.9877(5) 0.2058(16) -0.0015(7) 0.039(5) Uani 0.291(9) 1 d PDU B 2
F6B F 1.0020(5) 0.2031(16) 0.1720(7) 0.029(4) Uani 0.291(9) 1 d PDU B 2
F7B F 0.9581(3) 0.1478(15) 0.0736(10) 0.037(3) Uani 0.291(9) 1 d PDU B 2
F8B F 0.9781(5) 0.3253(11) 0.0803(8) 0.035(3) Uani 0.291(9) 1 d PDU B 2
F9B F 1.0317(3) 0.2560(14) 0.0967(9) 0.032(4) Uani 0.291(9) 1 d PDU B 2
F10B F 1.0112(4) 0.0817(10) 0.0895(10) 0.034(3) Uani 0.291(9) 1 d PDU B 2
P1C P 0.9898(3) 0.2021(12) 0.0808(8) 0.026(2) Uani 0.227(9) 1 d PDU C 3
F5C F 0.9896(6) 0.1981(19) -0.0028(8) 0.035(5) Uani 0.227(9) 1 d PDU C 3
F6C F 0.9898(5) 0.2072(18) 0.1636(8) 0.029(4) Uani 0.227(9) 1 d PDU C 3
F7C F 0.9506(3) 0.2423(17) 0.0538(10) 0.027(4) Uani 0.227(9) 1 d PDU C 3
F8C F 1.0020(5) 0.3292(12) 0.0854(10) 0.032(4) Uani 0.227(9) 1 d PDU C 3
F9C F 1.0287(4) 0.161(2) 0.1069(11) 0.036(4) Uani 0.227(9) 1 d PDU C 3
F10C F 0.9772(6) 0.0751(12) 0.0749(11) 0.037(4) Uani 0.227(9) 1 d PDU C 3
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C28 B1 C29 58.1(4) . .
C28 B1 B2 59.0(4) . .
C29 B1 B2 105.8(5) . .
C28 B1 B6 105.3(5) . .
C29 B1 B6 104.7(5) . .
B2 B1 B6 60.3(4) . .
C28 B1 B5 104.8(5) . .
C29 B1 B5 57.7(4) . .
B2 B1 B5 108.5(5) . .
B6 B1 B5 60.3(4) . .
C28 B1 H1 124.0 . .
C29 B1 H1 124.3 . .
B2 B1 H1 121.5 . .
B6 B1 H1 122.8 . .
B5 B1 H1 122.3 . .
C28 B2 B1 59.3(4) . .
C28 B2 B6 105.2(5) . .
B1 B2 B6 59.9(4) . .
C28 B2 B3 58.8(4) . .
B1 B2 B3 108.1(5) . .
B6 B2 B3 107.4(5) . .
C28 B2 B7 105.8(5) . .
B1 B2 B7 108.8(5) . .
B6 B2 B7 60.2(5) . .
B3 B2 B7 59.9(4) . .
C28 B2 H2 124.0 . .
B1 B2 H2 121.1 . .
B6 B2 H2 122.6 . .
B3 B2 H2 121.9 . .
B7 B2 H2 121.7 . .
C28 B3 B8 105.7(5) . .
C28 B3 B7 106.1(5) . .
B8 B3 B7 61.2(5) . .
C28 B3 B2 59.0(4) . .
B8 B3 B2 108.7(5) . .
B7 B3 B2 60.1(4) . .
C28 B3 B4 58.7(4) . .
B8 B3 B4 59.8(4) . .
B7 B3 B4 108.7(5) . .
B2 B3 B4 107.6(5) . .
C28 B3 H3 124.1 . .
B8 B3 H3 121.7 . .
B7 B3 H3 121.4 . .
B2 B3 H3 121.6 . .
B4 B3 H3 121.8 . .
C29 B4 C28 59.1(4) . .
C29 B4 B8 106.3(6) . .
C28 B4 B8 105.6(5) . .
C29 B4 B9 58.6(4) . .
C28 B4 B9 105.9(5) . .
B8 B4 B9 60.6(5) . .
C29 B4 B3 106.3(5) . .
C28 B4 B3 58.7(4) . .
B8 B4 B3 59.7(4) . .
B9 B4 B3 108.0(6) . .
C29 B4 H4 123.1 . .
C28 B4 H4 123.6 . .
B8 B4 H4 122.4 . .
B9 B4 H4 122.0 . .
B3 B4 H4 122.1 . .
C29 B5 B9 59.0(4) . .
C29 B5 B10 105.7(6) . .
B9 B5 B10 60.2(5) . .
C29 B5 B6 105.8(5) . .
B9 B5 B6 107.7(6) . .
B10 B5 B6 59.4(5) . .
C29 B5 B1 60.1(4) . .
B9 B5 B1 108.6(5) . .
B10 B5 B1 107.3(6) . .
B6 B5 B1 59.3(4) . .
C29 B5 H5 123.4 . .
B9 B5 H5 121.3 . .
B10 B5 H5 122.6 . .
B6 B5 H5 122.7 . .
B1 B5 H5 121.4 . .
B1 B6 B10 108.8(6) . .
B1 B6 B2 59.9(4) . .
B10 B6 B2 108.6(6) . .
B1 B6 B7 108.6(5) . .
B10 B6 B7 61.0(5) . .
B2 B6 B7 60.0(5) . .
B1 B6 B5 60.3(4) . .
B10 B6 B5 60.3(5) . .
B2 B6 B5 108.2(6) . .
B7 B6 B5 109.1(6) . .
B1 B6 H6 121.4 . .
B10 B6 H6 121.0 . .
B2 B6 H6 121.8 . .
B7 B6 H6 121.0 . .
B5 B6 H6 121.3 . .
B3 B7 B2 60.0(4) . .
B3 B7 B6 107.2(5) . .
B2 B7 B6 59.8(5) . .
B3 B7 B10 106.8(5) . .
B2 B7 B10 107.1(6) . .
B6 B7 B10 59.2(5) . .
B3 B7 B8 59.4(4) . .
B2 B7 B8 107.2(5) . .
B6 B7 B8 106.6(6) . .
B10 B7 B8 59.4(5) . .
B3 B7 H7 122.2 . .
B2 B7 H7 121.9 . .
B6 B7 H7 122.5 . .
B10 B7 H7 122.5 . .
B8 B7 H7 122.5 . .
B3 B8 B4 60.5(4) . .
B3 B8 B10 107.5(6) . .
B4 B8 B10 107.3(6) . .
B3 B8 B9 107.9(5) . .
B4 B8 B9 59.7(4) . .
B10 B8 B9 59.4(5) . .
B3 B8 B7 59.5(4) . .
B4 B8 B7 107.9(6) . .
B10 B8 B7 60.2(5) . .
B9 B8 B7 107.7(6) . .
B3 B8 H8 121.8 . .
B4 B8 H8 121.8 . .
B10 B8 H8 122.2 . .
B9 B8 H8 122.0 . .
B7 B8 H8 121.8 . .
C29 B9 B5 59.1(4) . .
C29 B9 B10 106.3(6) . .
B5 B9 B10 60.8(5) . .
C29 B9 B4 58.8(4) . .
B5 B9 B4 107.9(5) . .
B10 B9 B4 107.9(6) . .
C29 B9 B8 105.7(5) . .
B5 B9 B8 108.8(6) . .
B10 B9 B8 60.2(5) . .
B4 B9 B8 59.7(4) . .
C29 B9 H9 123.8 . .
B5 B9 H9 121.1 . .
B10 B9 H9 121.7 . .
B4 B9 H9 122.0 . .
B8 B9 H9 122.0 . .
B6 B10 B9 107.5(6) . .
B6 B10 B5 60.3(5) . .
B9 B10 B5 59.0(5) . .
B6 B10 B8 107.8(6) . .
B9 B10 B8 60.3(5) . .
B5 B10 B8 107.5(5) . .
B6 B10 B7 59.8(5) . .
B9 B10 B7 108.6(6) . .
B5 B10 B7 108.3(6) . .
B8 B10 B7 60.4(5) . .
B6 B10 H10 121.9 . .
B9 B10 H10 121.9 . .
B5 B10 H10 122.0 . .
B8 B10 H10 121.7 . .
B7 B10 H10 121.2 . .
C6 C1 C2 119.1(6) . .
C6 C1 Ir1 127.0(5) . .
C2 C1 Ir1 113.9(4) . .
C3 C2 C1 118.1(6) . .
C3 C2 C7 125.7(6) . .
C1 C2 C7 116.1(6) . .
F1 C3 C2 120.6(6) . .
F1 C3 C4 116.1(6) . .
C2 C3 C4 123.3(6) . .
C5 C4 C3 116.3(6) . .
C5 C4 H4A 121.8 . .
C3 C4 H4A 121.8 . .
F2 C5 C6 119.1(6) . .
F2 C5 C4 117.2(6) . .
C6 C5 C4 123.6(6) . .
C5 C6 C1 119.5(6) . .
C5 C6 H6A 120.3 . .
C1 C6 H6A 120.3 . .
N1 C7 C8 120.2(6) . .
N1 C7 C2 112.6(5) . .
C8 C7 C2 127.2(6) . .
C9 C8 C7 119.9(6) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C10 C9 C8 119.7(7) . .
C10 C9 H9A 120.1 . .
C8 C9 H9A 120.1 . .
C11 C10 C9 118.2(7) . .
C11 C10 H10A 120.9 . .
C9 C10 H10A 120.9 . .
C10 C11 N1 123.5(6) . .
C10 C11 H11A 118.3 . .
N1 C11 H11A 118.3 . .
C17 C12 C13 119.0(6) . .
C17 C12 Ir1 127.2(5) . .
C13 C12 Ir1 113.6(5) . .
C12 C13 C14 118.7(6) . .
C12 C13 C18 116.6(6) . .
C14 C13 C18 124.6(6) . .
F3 C14 C15 117.1(6) . .
F3 C14 C13 120.9(6) . .
C15 C14 C13 122.0(6) . .
C16 C15 C14 117.0(6) . .
C16 C15 H15A 121.5 . .
C14 C15 H15A 121.5 . .
F4 C16 C15 117.6(6) . .
F4 C16 C17 118.7(6) . .
C15 C16 C17 123.6(6) . .
C16 C17 C12 119.6(6) . .
C16 C17 H17A 120.2 . .
C12 C17 H17A 120.2 . .
N2 C18 C19 119.6(6) . .
N2 C18 C13 112.8(6) . .
C19 C18 C13 127.6(6) . .
C20 C19 C18 119.7(6) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
C19 C20 C21 120.1(6) . .
C19 C20 H20A 119.9 . .
C21 C20 H20A 119.9 . .
C20 C21 C22 118.8(7) . .
C20 C21 H21A 120.6 . .
C22 C21 H21A 120.6 . .
N2 C22 C21 121.7(6) . .
N2 C22 H22A 119.1 . .
C21 C22 H22A 119.1 . .
N3 C23 C24 121.1(6) . .
N3 C23 C33 114.8(5) . .
C24 C23 C33 124.1(6) . .
C23 C24 C25 119.2(6) . .
C23 C24 H24A 120.4 . .
C25 C24 H24A 120.4 . .
C26 C25 C24 120.3(6) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C27 117.5(6) . .
C25 C26 C28 123.7(6) . .
C27 C26 C28 118.8(5) . .
N3 C27 C26 122.4(6) . .
N3 C27 H27A 118.8 . .
C26 C27 H27A 118.8 . .
C26 C28 C29 120.2(5) . .
C26 C28 B3 119.0(5) . .
C29 C28 B3 110.3(5) . .
C26 C28 B4 116.8(5) . .
C29 C28 B4 60.2(4) . .
B3 C28 B4 62.6(4) . .
C26 C28 B2 120.9(5) . .
C29 C28 B2 110.7(5) . .
B3 C28 B2 62.2(4) . .
B4 C28 B2 113.4(5) . .
C26 C28 B1 119.9(5) . .
C29 C28 B1 61.6(4) . .
B3 C28 B1 112.8(5) . .
B4 C28 B1 112.7(5) . .
B2 C28 B1 61.6(4) . .
C30 C29 C28 115.5(5) . .
C30 C29 B9 124.0(6) . .
C28 C29 B9 110.4(5) . .
C30 C29 B5 124.1(6) . .
C28 C29 B5 110.1(5) . .
B9 C29 B5 61.8(5) . .
C30 C29 B4 116.4(6) . .
C28 C29 B4 60.7(4) . .
B9 C29 B4 62.6(5) . .
B5 C29 B4 113.2(6) . .
C30 C29 B1 117.2(6) . .
C28 C29 B1 60.3(4) . .
B9 C29 B1 112.6(5) . .
B5 C29 B1 62.2(4) . .
B4 C29 B1 112.0(5) . .
C32 C30 C31 110.1(7) . .
C32 C30 C29 115.4(6) . .
C31 C30 C29 111.5(6) . .
C32 C30 H30A 106.4 . .
C31 C30 H30A 106.4 . .
C29 C30 H30A 106.4 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32 H32A 109.5 . .
C30 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C30 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N4 C33 C34 122.0(6) . .
N4 C33 C23 114.9(5) . .
C34 C33 C23 123.1(6) . .
C35 C34 C33 118.9(6) . .
C35 C34 H34A 120.5 . .
C33 C34 H34A 120.5 . .
C34 C35 C36 120.2(6) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C37 C36 C35 117.5(6) . .
C37 C36 H36A 121.3 . .
C35 C36 H36A 121.3 . .
N4 C37 C36 124.1(6) . .
N4 C37 H37A 117.9 . .
C36 C37 H37A 117.9 . .
C12 Ir1 C1 89.9(3) . .
C12 Ir1 N2 80.6(2) . .
C1 Ir1 N2 94.1(2) . .
C12 Ir1 N1 96.6(2) . .
C1 Ir1 N1 80.2(2) . .
N2 Ir1 N1 173.7(2) . .
C12 Ir1 N3 94.7(2) . .
C1 Ir1 N3 175.3(2) . .
N2 Ir1 N3 87.3(2) . .
N1 Ir1 N3 98.55(19) . .
C12 Ir1 N4 170.7(2) . .
C1 Ir1 N4 99.3(2) . .
N2 Ir1 N4 97.5(2) . .
N1 Ir1 N4 86.1(2) . .
N3 Ir1 N4 76.1(2) . .
C7 N1 C11 118.5(5) . .
C7 N1 Ir1 117.1(4) . .
C11 N1 Ir1 124.4(4) . .
C22 N2 C18 120.0(6) . .
C22 N2 Ir1 123.7(4) . .
C18 N2 Ir1 116.3(4) . .
C27 N3 C23 119.4(5) . .
C27 N3 Ir1 123.2(4) . .
C23 N3 Ir1 117.3(4) . .
C37 N4 C33 117.2(6) . .
C37 N4 Ir1 125.9(4) . .
C33 N4 Ir1 116.3(4) . .
Cl2 C38 Cl2 134.2(9) . 2
Cl2 C38 Cl1 23.4(5) . 2
Cl2 C38 Cl1 110.8(8) 2 2
Cl2 C38 Cl1 110.8(8) . .
Cl2 C38 Cl1 23.4(5) 2 .
Cl1 C38 Cl1 87.5(9) 2 .
Cl2 C38 H38A 113.4 . .
Cl2 C38 H38A 100.4 2 .
Cl1 C38 H38A 129.2 2 .
Cl1 C38 H38A 116.2 . .
Cl2 C38 H38B 103.1 . .
Cl2 C38 H38B 94.8 2 .
Cl1 C38 H38B 108.8 2 .
Cl1 C38 H38B 104.6 . .
H38A C38 H38B 107.3 . .
Cl2 Cl1 C38 77.9(12) 2 .
Cl2 Cl1 Cl1 124.0(13) 2 2
C38 Cl1 Cl1 46.2(5) . 2
Cl1 Cl2 C38 78.7(13) 2 .
Cl4 C39 Cl4 78.5(8) . 2_755
Cl4 C39 Cl3 110.8(7) . .
Cl4 C39 Cl3 38.3(3) 2_755 .
Cl4 C39 Cl3 38.3(3) . 2_755
Cl4 C39 Cl3 110.8(7) 2_755 2_755
Cl3 C39 Cl3 147.8(9) . 2_755
Cl4 C39 H39A 105.2 . .
Cl4 C39 H39A 93.1 2_755 .
Cl3 C39 H39A 103.3 . .
Cl3 C39 H39A 83.3 2_755 .
Cl4 C39 H39B 116.3 . .
Cl4 C39 H39B 151.2 2_755 .
Cl3 C39 H39B 114.4 . .
Cl3 C39 H39B 93.4 2_755 .
H39A C39 H39B 105.4 . .
Cl4 Cl3 C39 70.1(5) 2_755 .
Cl3 Cl4 C39 71.6(4) 2_755 .
Cl3 Cl4 Cl4 114.8(5) 2_755 2_755
C39 Cl4 Cl4 50.8(4) . 2_755
F9A P1A F5A 90.6(6) . .
F9A P1A F8A 90.0(6) . .
F5A P1A F8A 90.9(6) . .
F9A P1A F6A 89.7(6) . .
F5A P1A F6A 179.3(8) . .
F8A P1A F6A 89.8(6) . .
F9A P1A F7A 179.6(8) . .
F5A P1A F7A 89.8(6) . .
F8A P1A F7A 89.8(6) . .
F6A P1A F7A 90.0(6) . .
F9A P1A F10A 90.5(6) . .
F5A P1A F10A 89.6(6) . .
F8A P1A F10A 179.2(7) . .
F6A P1A F10A 89.7(6) . .
F7A P1A F10A 89.6(6) . .
F7B P1B F6B 90.7(7) . .
F7B P1B F10B 89.8(7) . .
F6B P1B F10B 90.4(7) . .
F7B P1B F9B 178.6(9) . .
F6B P1B F9B 89.7(7) . .
F10B P1B F9B 88.9(7) . .
F7B P1B F5B 90.4(7) . .
F6B P1B F5B 178.7(10) . .
F10B P1B F5B 90.3(7) . .
F9B P1B F5B 89.2(7) . .
F7B P1B F8B 90.6(7) . .
F6B P1B F8B 90.2(7) . .
F10B P1B F8B 179.3(10) . .
F9B P1B F8B 90.8(7) . .
F5B P1B F8B 89.1(7) . .
F6C P1C F9C 90.5(7) . .
F6C P1C F8C 90.3(7) . .
F9C P1C F8C 90.5(7) . .
F6C P1C F10C 90.3(7) . .
F9C P1C F10C 90.0(7) . .
F8C P1C F10C 179.2(11) . .
F6C P1C F5C 179.5(11) . .
F9C P1C F5C 89.8(7) . .
F8C P1C F5C 89.3(7) . .
F10C P1C F5C 90.0(7) . .
F6C P1C F7C 89.9(7) . .
F9C P1C F7C 179.5(10) . .
F8C P1C F7C 89.9(7) . .
F10C P1C F7C 89.6(7) . .
F5C P1C F7C 89.8(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 C28 1.726(10) .
B1 C29 1.749(10) .
B1 B2 1.766(11) .
B1 B6 1.767(11) .
B1 B5 1.785(11) .
B1 H1 1.1200 .
B2 C28 1.721(10) .
B2 B6 1.774(11) .
B2 B3 1.776(11) .
B2 B7 1.777(11) .
B2 H2 1.1200 .
B3 C28 1.717(9) .
B3 B8 1.772(11) .
B3 B7 1.774(11) .
B3 B4 1.785(10) .
B3 H3 1.1200 .
B4 C29 1.708(11) .
B4 C28 1.717(10) .
B4 B8 1.773(11) .
B4 B9 1.773(11) .
B4 H4 1.1200 .
B5 C29 1.706(10) .
B5 B9 1.752(12) .
B5 B10 1.784(11) .
B5 B6 1.784(12) .
B5 H5 1.1200 .
B6 B10 1.769(13) .
B6 B7 1.781(12) .
B6 H6 1.1200 .
B7 B10 1.801(12) .
B7 B8 1.804(12) .
B7 H7 1.1200 .
B8 B10 1.787(13) .
B8 B9 1.789(11) .
B8 H8 1.1200 .
B9 C29 1.704(10) .
B9 B10 1.773(12) .
B9 H9 1.1200 .
B10 H10 1.1200 .
C1 C6 1.406(9) .
C1 C2 1.417(9) .
C1 Ir1 2.007(6) .
C2 C3 1.390(9) .
C2 C7 1.462(9) .
C3 F1 1.362(7) .
C3 C4 1.390(10) .
C4 C5 1.382(10) .
C4 H4A 0.9500 .
C5 F2 1.352(8) .
C5 C6 1.365(9) .
C6 H6A 0.9500 .
C7 N1 1.358(8) .
C7 C8 1.395(9) .
C8 C9 1.385(10) .
C8 H8A 0.9500 .
C9 C10 1.383(11) .
C9 H9A 0.9500 .
C10 C11 1.360(10) .
C10 H10A 0.9500 .
C11 N1 1.368(8) .
C11 H11A 0.9500 .
C12 C17 1.398(9) .
C12 C13 1.405(9) .
C12 Ir1 2.007(6) .
C13 C14 1.408(9) .
C13 C18 1.461(9) .
C14 F3 1.351(7) .
C14 C15 1.391(10) .
C15 C16 1.363(10) .
C15 H15A 0.9500 .
C16 F4 1.358(8) .
C16 C17 1.374(10) .
C17 H17A 0.9500 .
C18 N2 1.362(8) .
C18 C19 1.400(9) .
C19 C20 1.375(11) .
C19 H19A 0.9500 .
C20 C21 1.376(11) .
C20 H20A 0.9500 .
C21 C22 1.378(9) .
C21 H21A 0.9500 .
C22 N2 1.356(8) .
C22 H22A 0.9500 .
C23 N3 1.349(8) .
C23 C24 1.381(9) .
C23 C33 1.477(9) .
C24 C25 1.386(9) .
C24 H24A 0.9500 .
C25 C26 1.381(9) .
C25 H25A 0.9500 .
C26 C27 1.393(8) .
C26 C28 1.492(8) .
C27 N3 1.347(8) .
C27 H27A 0.9500 .
C28 C29 1.689(9) .
C29 C30 1.540(10) .
C30 C32 1.518(11) .
C30 C31 1.522(10) .
C30 H30A 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N4 1.358(8) .
C33 C34 1.386(9) .
C34 C35 1.377(9) .
C34 H34A 0.9500 .
C35 C36 1.381(10) .
C35 H35A 0.9500 .
C36 C37 1.376(9) .
C36 H36A 0.9500 .
C37 N4 1.348(8) .
C37 H37A 0.9500 .
Ir1 N2 2.040(5) .
Ir1 N1 2.040(5) .
Ir1 N3 2.121(5) .
Ir1 N4 2.134(5) .
C38 Cl2 1.747(10) .
C38 Cl2 1.747(10) 2
C38 Cl1 1.752(10) 2
C38 Cl1 1.752(10) .
C38 H38A 0.9039 .
C38 H38B 1.0297 .
Cl1 Cl2 0.709(16) 2
Cl1 Cl1 2.42(2) 2
Cl2 Cl1 0.709(16) 2
C39 Cl4 1.742(10) .
C39 Cl4 1.742(10) 2_755
C39 Cl3 1.758(6) .
C39 Cl3 1.758(6) 2_755
C39 H39A 1.0428 .
C39 H39B 0.9138 .
Cl3 Cl4 1.149(9) 2_755
Cl4 Cl3 1.149(9) 2_755
Cl4 Cl4 2.204(14) 2_755
P1A F9A 1.589(9) .
P1A F5A 1.592(9) .
P1A F8A 1.598(9) .
P1A F6A 1.602(9) .
P1A F7A 1.601(9) .
P1A F10A 1.603(9) .
P1B F7B 1.591(11) .
P1B F6B 1.594(11) .
P1B F10B 1.599(11) .
P1B F9B 1.600(11) .
P1B F5B 1.600(11) .
P1B F8B 1.602(11) .
P1C F6C 1.590(11) .
P1C F9C 1.595(11) .
P1C F8C 1.597(11) .
P1C F10C 1.600(11) .
P1C F5C 1.601(11) .
P1C F7C 1.604(11) .
