#------------------------------------------------------------------------------
#$Date: 2019-10-30 10:19:44 +0200 (Wed, 30 Oct 2019) $
#$Revision: 220537 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/48/7234860.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_7234860
loop_
_publ_author_name
'Dongxin Ma'
'Chen Zhang'
'Yong Qiu'
'Lian Duan'
_publ_section_title
;
 Highly efficient blue-green organic light-emitting diodes achieved by
 controlling the anionic migration of cationic iridium(iii) complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5731
_journal_page_last               5738
_journal_paper_doi               10.1039/C6TC01302C
_journal_volume                  4
_journal_year                    2016
_chemical_formula_sum            'C56 H31 B F20 Ir N5 O2'
_chemical_formula_weight         1388.87
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 110.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.085(7)
_cell_length_b                   17.076(3)
_cell_length_c                   17.762(4)
_cell_measurement_reflns_used    18311
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      29.1270
_cell_measurement_theta_min      2.5970
_cell_volume                     10262(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42662
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.725
_exptl_absorpt_correction_T_max  0.7629
_exptl_absorpt_correction_T_min  0.4712
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5440
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.602
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     812
_refine_ls_number_reflns         10063
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.213
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+56.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                9695
_reflns_number_total             10063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-5731.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        10263(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7234860
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
Ir1 Ir 0.131718(6) -0.029863(12) 0.517018(12) 0.02343(8) Uani 1 1 d . A .
N1 N 0.16660(14) 0.0647(3) 0.5703(3) 0.0280(10) Uani 1 1 d . . .
N2 N 0.09711(14) -0.1272(3) 0.4799(3) 0.0305(10) Uani 1 1 d . . .
N3 N 0.10674(15) 0.0294(3) 0.4047(3) 0.0300(10) Uani 1 1 d . . .
N4 N 0.16725(13) -0.0676(3) 0.4498(3) 0.0266(10) Uani 1 1 d . . .
N5 N 0.15893(17) -0.0318(3) 0.3765(3) 0.0352(12) Uani 0.50 1 d P A 2
CN5 C 0.15893(17) -0.0318(3) 0.3765(3) 0.0352(12) Uani 0.50 1 d P A 1
C1 C 0.20216(17) 0.0794(3) 0.5673(3) 0.0309(12) Uani 1 1 d . . .
H1 H 0.2111 0.0497 0.5331 0.037 Uiso 1 1 calc R . .
C2 C 0.22637(17) 0.1368(3) 0.6128(3) 0.0322(13) Uani 1 1 d . . .
H2 H 0.2513 0.1450 0.6097 0.039 Uiso 1 1 calc R . .
C3 C 0.21338(18) 0.1824(3) 0.6633(4) 0.0343(13) Uani 1 1 d . . .
H3 H 0.2295 0.2209 0.6954 0.041 Uiso 1 1 calc R . .
C4 C 0.17555(17) 0.1692(3) 0.6646(3) 0.0332(13) Uani 1 1 d . . .
H4 H 0.1659 0.1999 0.6970 0.040 Uiso 1 1 calc R . .
C5 C 0.15220(16) 0.1104(3) 0.6176(3) 0.0270(11) Uani 1 1 d . . .
C6 C 0.11249(16) 0.0871(3) 0.6173(3) 0.0296(12) Uani 1 1 d . A .
C7 C 0.0917(2) 0.1287(4) 0.6571(4) 0.0441(16) Uani 1 1 d . . .
H7 H 0.1025 0.1737 0.6858 0.053 Uiso 1 1 calc R . .
C8 C 0.05542(19) 0.1029(4) 0.6534(4) 0.0446(16) Uani 1 1 d . . .
H8 H 0.0415 0.1306 0.6800 0.054 Uiso 1 1 calc R . .
C9 C 0.03888(19) 0.0359(4) 0.6106(4) 0.0452(16) Uani 1 1 d . . .
H9 H 0.0140 0.0190 0.6085 0.054 Uiso 1 1 calc R . .
C10 C 0.05981(17) -0.0062(4) 0.5706(4) 0.0362(13) Uani 1 1 d . A .
H10 H 0.0486 -0.0509 0.5419 0.043 Uiso 1 1 calc R . .
C11 C 0.09702(16) 0.0177(3) 0.5731(3) 0.0288(12) Uani 1 1 d . . .
C12 C 0.07060(18) -0.1398(4) 0.4066(4) 0.0417(15) Uani 1 1 d . . .
H12 H 0.0669 -0.1014 0.3675 0.050 Uiso 1 1 calc R . .
C13 C 0.0486(2) -0.2078(4) 0.3871(4) 0.0502(18) Uani 1 1 d . . .
H13 H 0.0302 -0.2146 0.3357 0.060 Uiso 1 1 calc R . .
C14 C 0.0540(2) -0.2643(4) 0.4432(5) 0.056(2) Uani 1 1 d . . .
H14 H 0.0392 -0.3101 0.4308 0.067 Uiso 1 1 calc R . .
C15 C 0.0816(2) -0.2536(4) 0.5186(5) 0.0505(18) Uani 1 1 d . . .
H15 H 0.0854 -0.2923 0.5574 0.061 Uiso 1 1 calc R . .
C16 C 0.10402(17) -0.1844(3) 0.5372(4) 0.0340(13) Uani 1 1 d . . .
C17 C 0.13582(17) -0.1686(3) 0.6122(3) 0.0308(12) Uani 1 1 d . A .
C18 C 0.1482(2) -0.2214(4) 0.6774(4) 0.0431(15) Uani 1 1 d . . .
H18 H 0.1344 -0.2678 0.6753 0.052 Uiso 1 1 calc R . .
C19 C 0.1806(2) -0.2041(4) 0.7438(4) 0.0454(16) Uani 1 1 d . . .
H19 H 0.1884 -0.2383 0.7873 0.055 Uiso 1 1 calc R . .
C20 C 0.20174(19) -0.1353(4) 0.7462(4) 0.0400(15) Uani 1 1 d . . .
H20 H 0.2243 -0.1247 0.7903 0.048 Uiso 1 1 calc R . .
C21 C 0.18937(16) -0.0825(3) 0.6828(3) 0.0292(12) Uani 1 1 d . A .
H21 H 0.2034 -0.0363 0.6854 0.035 Uiso 1 1 calc R . .
C22 C 0.15580(16) -0.0980(3) 0.6147(3) 0.0260(11) Uani 1 1 d . . .
C23 C 0.0749(2) 0.0743(4) 0.3737(5) 0.055(2) Uani 1 1 d . A 2
H23 H 0.0614 0.0802 0.4094 0.066 Uiso 1 1 calc R A 2
C24 C 0.0585(4) 0.1099(8) 0.3111(9) 0.044(3) Uani 0.50 1 d P A 2
H24 H 0.0353 0.1384 0.3008 0.052 Uiso 0.50 1 calc PR A 2
C25A C 0.0798(8) 0.0908(13) 0.2882(10) 0.051(6) Uani 0.50 1 d PU B 1
H25A H 0.0616 0.1229 0.2451 0.061 Uiso 0.50 1 d P C 1
C25 C 0.0782(6) 0.1031(12) 0.2580(10) 0.038(4) Uani 0.50 1 d P A 2
H25 H 0.0694 0.1290 0.2089 0.045 Uiso 0.50 1 calc PRD A 2
C26 C 0.1124(2) 0.0554(4) 0.2802(4) 0.0441(16) Uani 1 1 d . A 2
H26 H 0.1254 0.0487 0.2438 0.053 Uiso 1 1 calc R A 2
C27 C 0.12698(17) 0.0190(3) 0.3526(3) 0.0357(13) Uani 0.50 1 d P A 2
NC27 N 0.12698(17) 0.0190(3) 0.3526(3) 0.0357(13) Uani 0.50 1 d P A 1
C28 C 0.1821(2) -0.0536(4) 0.3340(4) 0.0449(16) Uani 1 1 d . A 2
H28 H 0.1813 -0.0370 0.2836 0.054 Uiso 1 1 calc R A 2
C29 C 0.2083(7) -0.1090(15) 0.3879(11) 0.046(5) Uani 0.50 1 d P A 2
H29 H 0.2289 -0.1357 0.3790 0.055 Uiso 0.50 1 calc PR A 2
C29A C 0.2118(6) -0.1071(14) 0.3600(10) 0.037(4) Uani 0.50 1 d P D 1
H29A H 0.2273 -0.1171 0.3252 0.045 Uiso 0.50 1 d P E 1
C30A C 0.2186(4) -0.1448(8) 0.4340(8) 0.039(3) Uani 0.50 1 d P D 1
H30A H 0.2383 -0.1857 0.4545 0.047 Uiso 0.50 1 d PD F 1
C30 C 0.19543(19) -0.1170(4) 0.4682(5) 0.054(2) Uani 1 1 d . A 2
H30 H 0.2057 -0.1484 0.5135 0.065 Uiso 1 1 calc RD A 2
C31 C 0.08928(16) 0.4525(3) 0.6164(3) 0.0250(11) Uani 1 1 d . . .
C32 C 0.07992(16) 0.3881(3) 0.6549(3) 0.0275(11) Uani 1 1 d . . .
C33 C 0.04539(17) 0.3782(3) 0.6695(3) 0.0326(13) Uani 1 1 d . . .
C34 C 0.01704(17) 0.4364(4) 0.6458(3) 0.0338(13) Uani 1 1 d . . .
C35 C 0.02397(17) 0.5014(4) 0.6078(3) 0.0325(12) Uani 1 1 d . . .
C36 C 0.05935(16) 0.5077(3) 0.5938(3) 0.0278(11) Uani 1 1 d . . .
C37 C 0.16113(16) 0.4672(3) 0.7090(3) 0.0249(11) Uani 1 1 d . . .
C38 C 0.15615(17) 0.5322(3) 0.7516(3) 0.0294(12) Uani 1 1 d . . .
C39 C 0.17396(19) 0.5425(4) 0.8327(4) 0.0368(14) Uani 1 1 d . . .
C40 C 0.19873(19) 0.4848(4) 0.8782(3) 0.0386(14) Uani 1 1 d . . .
C41 C 0.20441(16) 0.4188(4) 0.8401(3) 0.0331(13) Uani 1 1 d . . .
C42 C 0.18600(16) 0.4112(3) 0.7579(3) 0.0272(11) Uani 1 1 d . . .
C43 C 0.14016(16) 0.5355(3) 0.5588(3) 0.0257(11) Uani 1 1 d . . .
C44 C 0.11713(16) 0.5389(3) 0.4778(3) 0.0296(12) Uani 1 1 d . . .
C45 C 0.12114(17) 0.5950(4) 0.4245(3) 0.0356(14) Uani 1 1 d . . .
C46 C 0.14899(18) 0.6527(4) 0.4522(4) 0.0368(14) Uani 1 1 d . . .
C47 C 0.17293(18) 0.6520(4) 0.5312(4) 0.0374(14) Uani 1 1 d . . .
C48 C 0.16882(16) 0.5939(3) 0.5821(3) 0.0299(12) Uani 1 1 d . . .
C49 C 0.14716(17) 0.3861(3) 0.5684(3) 0.0279(12) Uani 1 1 d . . .
C50 C 0.1222(2) 0.3296(4) 0.5206(3) 0.0376(14) Uani 1 1 d . . .
C51 C 0.1348(3) 0.2733(4) 0.4776(4) 0.0506(19) Uani 1 1 d . . .
C52 C 0.1732(3) 0.2714(4) 0.4827(4) 0.0477(19) Uani 1 1 d . . .
C53 C 0.1991(2) 0.3256(4) 0.5280(4) 0.0410(16) Uani 1 1 d . . .
C54 C 0.18573(18) 0.3813(3) 0.5693(3) 0.0326(13) Uani 1 1 d . . .
F1 F 0.10725(10) 0.32987(19) 0.6820(2) 0.0367(8) Uani 1 1 d . . .
F2 F 0.03876(11) 0.3138(2) 0.7067(2) 0.0432(9) Uani 1 1 d . . .
F3 F -0.01712(10) 0.4290(2) 0.6603(2) 0.0427(9) Uani 1 1 d . . .
F4 F -0.00314(10) 0.5582(2) 0.5841(2) 0.0436(9) Uani 1 1 d . . .
F5 F 0.06350(10) 0.57476(19) 0.5562(2) 0.0351(8) Uani 1 1 d . . .
F6 F 0.13170(11) 0.59058(19) 0.7118(2) 0.0379(8) Uani 1 1 d . . .
F7 F 0.16802(14) 0.6085(2) 0.8681(2) 0.0571(11) Uani 1 1 d . . .
F8 F 0.21674(12) 0.4943(3) 0.9575(2) 0.0519(10) Uani 1 1 d . . .
F9 F 0.22739(11) 0.3603(2) 0.8827(2) 0.0454(9) Uani 1 1 d . . .
F10 F 0.19281(10) 0.34218(19) 0.72697(18) 0.0336(7) Uani 1 1 d . . .
F11 F 0.08866(10) 0.4843(2) 0.4470(2) 0.0354(8) Uani 1 1 d . . .
F12 F 0.09767(11) 0.5931(2) 0.3467(2) 0.0470(9) Uani 1 1 d . . .
F13 F 0.15251(12) 0.7093(2) 0.4024(2) 0.0555(11) Uani 1 1 d . . .
F14 F 0.20098(12) 0.7076(2) 0.5591(3) 0.0542(11) Uani 1 1 d . . .
F15 F 0.19525(10) 0.5971(2) 0.6580(2) 0.0386(8) Uani 1 1 d . . .
F16 F 0.08351(12) 0.3278(2) 0.5103(2) 0.0492(10) Uani 1 1 d . . .
F17 F 0.10850(16) 0.2206(2) 0.4328(3) 0.0705(14) Uani 1 1 d . . .
F18 F 0.18503(17) 0.2175(3) 0.4396(2) 0.0762(16) Uani 1 1 d . . .
F19 F 0.23735(13) 0.3255(3) 0.5331(3) 0.0640(13) Uani 1 1 d . . .
F20 F 0.21285(10) 0.4340(2) 0.6124(2) 0.0382(8) Uani 1 1 d . . .
B1 B 0.13423(18) 0.4602(3) 0.6125(4) 0.0236(12) Uani 1 1 d . . .
C55 C 0.0089(4) 0.2117(9) 0.4419(8) 0.132(5) Uani 1 1 d D . .
H55A H 0.0313 0.1791 0.4690 0.198 Uiso 1 1 calc R . .
H55B H -0.0106 0.2061 0.4671 0.198 Uiso 1 1 calc R . .
H55C H 0.0172 0.2654 0.4450 0.198 Uiso 1 1 calc R . .
O1 O -0.0068(5) 0.1898(10) 0.3642(8) 0.274(9) Uani 1 1 d D . .
H1A H -0.0121 0.1430 0.3617 0.410 Uiso 1 1 calc RD . .
C56 C 0.0532(11) 0.655(3) 0.781(3) 0.29(4) Uani 0.50 1 d PDU G 1
H56A H 0.0453 0.6105 0.8046 0.433 Uiso 0.50 1 calc PR G 1
H56B H 0.0742 0.6821 0.8208 0.433 Uiso 0.50 1 calc PR G 1
H56C H 0.0622 0.6376 0.7386 0.433 Uiso 0.50 1 calc PR G 1
O2 O 0.0219(6) 0.7040(16) 0.7498(15) 0.165(10) Uani 0.50 1 d PD . 1
H2A H 0.0000 0.686(5) 0.7500 0.248 Uiso 1 2 d SD H 1
C57 C 0.0668(9) 0.645(3) 0.773(2) 0.18(3) Uani 0.50 1 d PD I 2
H57A H 0.0812 0.6837 0.8108 0.270 Uiso 0.50 1 calc PR I 2
H57B H 0.0547 0.6688 0.7211 0.270 Uiso 0.50 1 calc PR I 2
H57C H 0.0845 0.6044 0.7691 0.270 Uiso 0.50 1 calc PR I 2
O3 O 0.0383(6) 0.6133(14) 0.7972(13) 0.161(9) Uani 0.50 1 d PD I 2
H3A H 0.0474 0.6053 0.8457 0.242 Uiso 0.50 1 calc PR I 2
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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C22 Ir1 C11 87.9(2) . .
C22 Ir1 N2 80.9(2) . .
C11 Ir1 N2 94.1(2) . .
C22 Ir1 N1 92.6(2) . .
C11 Ir1 N1 81.0(2) . .
N2 Ir1 N1 172.00(18) . .
C22 Ir1 N4 98.32(19) . .
C11 Ir1 N4 173.2(2) . .
N2 Ir1 N4 89.59(18) . .
N1 Ir1 N4 95.92(18) . .
C22 Ir1 N3 172.63(19) . .
C11 Ir1 N3 97.9(2) . .
N2 Ir1 N3 94.11(18) . .
N1 Ir1 N3 92.84(17) . .
N4 Ir1 N3 76.15(18) . .
C1 N1 C5 119.6(5) . .
C1 N1 Ir1 125.1(4) . .
C5 N1 Ir1 115.1(4) . .
C12 N2 C16 119.5(5) . .
C12 N2 Ir1 126.4(4) . .
C16 N2 Ir1 114.0(4) . .
C23 N3 C27 112.4(6) . .
C23 N3 Ir1 133.0(5) . .
C27 N3 Ir1 114.6(4) . .
C30 N4 N5 115.4(5) . .
C30 N4 Ir1 129.7(5) . .
N5 N4 Ir1 114.9(4) . .
C28 N5 N4 115.6(6) . .
C28 N5 C27 127.4(6) . .
N4 N5 C27 116.9(5) . .
N1 C1 C2 122.6(5) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C1 C2 C3 119.5(5) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C2 C3 C4 118.3(5) . .
C2 C3 H3 120.9 . .
C4 C3 H3 120.9 . .
C5 C4 C3 120.0(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 119.9(5) . .
N1 C5 C6 114.6(5) . .
C4 C5 C6 125.3(5) . .
C7 C6 C11 121.9(5) . .
C7 C6 C5 123.4(5) . .
C11 C6 C5 114.6(5) . .
C8 C7 C6 119.3(6) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C9 121.1(6) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C10 119.6(6) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C11 C10 C9 121.3(6) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
C10 C11 C6 116.8(5) . .
C10 C11 Ir1 128.6(4) . .
C6 C11 Ir1 114.5(4) . .
N2 C12 C13 122.3(7) . .
N2 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C14 C13 C12 119.4(6) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 119.5(6) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C14 C15 C16 120.3(7) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
N2 C16 C15 118.9(6) . .
N2 C16 C17 115.6(5) . .
C15 C16 C17 125.4(6) . .
C22 C17 C18 120.8(5) . .
C22 C17 C16 115.2(5) . .
C18 C17 C16 123.9(6) . .
C19 C18 C17 120.0(6) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.0(6) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.3(6) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 120.8(5) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C17 C22 C21 118.0(5) . .
C17 C22 Ir1 114.0(4) . .
C21 C22 Ir1 128.0(4) . .
C24 C23 N3 137.5(11) . .
C24 C23 H23 111.2 . .
N3 C23 H23 111.2 . .
C23 C24 C25 112.3(15) . .
C23 C24 H24 123.9 . .
C25 C24 H24 123.9 . .
C23 C24 H25A 140.9 . .
C25 C24 H25A 28.6 . .
H24 C24 H25A 95.3 . .
C24 C25 C26 117.9(14) . .
C24 C25 H25A 64.1 . .
C26 C25 H25A 174.8 . .
C24 C25 H25 121.1 . .
C26 C25 H25 121.1 . .
H25A C25 H25 57.2 . .
C27 C26 C25 122.9(9) . .
C27 C26 H26 118.6 . .
C25 C26 H26 118.6 . .
C26 C27 N3 117.0(6) . .
C26 C27 N5 125.8(6) . .
N3 C27 N5 117.1(5) . .
N5 C28 C29 101.5(9) . .
N5 C28 H28 129.3 . .
C29 C28 H28 129.3 . .
C28 C29 C30 108.2(15) . .
C28 C29 H29 125.9 . .
C30 C29 H29 125.9 . .
C28 C29 H29A 86.1 . .
C30 C29 H29A 165.8 . .
H29 C29 H29A 39.9 . .
C30A C29A H29A 123.8 . .
C29A C30A H30A 123.0 . .
N4 C30 C29 99.4(11) . .
N4 C30 H30 130.3 . .
C29 C30 H30 130.3 . .
C36 C31 C32 112.4(5) . .
C36 C31 B1 127.8(5) . .
C32 C31 B1 119.4(5) . .
F1 C32 C33 116.0(5) . .
F1 C32 C31 118.5(5) . .
C33 C32 C31 125.5(5) . .
F2 C33 C32 121.5(6) . .
F2 C33 C34 119.8(5) . .
C32 C33 C34 118.7(5) . .
F3 C34 C35 120.4(6) . .
F3 C34 C33 120.2(5) . .
C35 C34 C33 119.4(5) . .
F4 C35 C34 120.3(5) . .
F4 C35 C36 120.4(5) . .
C34 C35 C36 119.3(6) . .
F5 C36 C31 120.6(5) . .
F5 C36 C35 114.7(5) . .
C31 C36 C35 124.7(5) . .
C38 C37 C42 112.8(5) . .
C38 C37 B1 118.7(5) . .
C42 C37 B1 128.0(5) . .
F6 C38 C39 115.9(5) . .
F6 C38 C37 119.2(5) . .
C39 C38 C37 125.0(5) . .
F7 C39 C38 120.4(6) . .
F7 C39 C40 120.0(5) . .
C38 C39 C40 119.6(6) . .
F8 C40 C41 121.2(6) . .
F8 C40 C39 120.4(6) . .
C41 C40 C39 118.3(5) . .
F9 C41 C40 120.1(5) . .
F9 C41 C42 119.8(5) . .
C40 C41 C42 120.1(5) . .
F10 C42 C41 114.9(5) . .
F10 C42 C37 120.9(5) . .
C41 C42 C37 124.2(5) . .
C44 C43 C48 113.1(5) . .
C44 C43 B1 118.5(5) . .
C48 C43 B1 128.0(5) . .
F11 C44 C45 116.3(5) . .
F11 C44 C43 119.1(5) . .
C45 C44 C43 124.6(6) . .
F12 C45 C46 120.5(5) . .
F12 C45 C44 120.3(6) . .
C46 C45 C44 119.2(5) . .
F13 C46 C47 120.6(6) . .
F13 C46 C45 120.3(6) . .
C47 C46 C45 119.0(5) . .
F14 C47 C46 119.8(5) . .
F14 C47 C48 120.1(6) . .
C46 C47 C48 120.2(6) . .
F15 C48 C47 115.0(5) . .
F15 C48 C43 121.1(5) . .
C47 C48 C43 123.9(5) . .
C54 C49 C50 113.7(5) . .
C54 C49 B1 119.4(5) . .
C50 C49 B1 126.5(5) . .
F16 C50 C49 121.5(5) . .
F16 C50 C51 115.6(6) . .
C49 C50 C51 122.9(7) . .
F17 C51 C52 121.1(6) . .
F17 C51 C50 118.9(7) . .
C52 C51 C50 120.0(7) . .
C51 C52 F18 119.4(7) . .
C51 C52 C53 119.9(6) . .
F18 C52 C53 120.5(7) . .
F19 C53 C52 121.0(6) . .
F19 C53 C54 120.0(7) . .
C52 C53 C54 119.0(6) . .
F20 C54 C53 116.0(6) . .
F20 C54 C49 119.5(5) . .
C53 C54 C49 124.5(6) . .
C49 B1 C31 113.9(4) . .
C49 B1 C37 112.9(4) . .
C31 B1 C37 101.2(4) . .
C49 B1 C43 102.0(4) . .
C31 B1 C43 114.2(4) . .
C37 B1 C43 113.2(4) . .
O1 C55 H55A 109.5 . .
O1 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O1 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C55 O1 H1A 109.5 . .
O2 C56 H56A 109.5 . .
O2 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
O2 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C56 O2 O2 133(3) . 2_556
C56 O2 H2A 115(5) . .
O2 O2 H2A 21(6) 2_556 .
O3 C57 H57A 109.5 . .
O3 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
O3 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C57 O3 H3A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C22 2.018(5) .
Ir1 C11 2.021(6) .
Ir1 N2 2.046(5) .
Ir1 N1 2.064(5) .
Ir1 N4 2.132(4) .
Ir1 N3 2.137(5) .
N1 C1 1.326(7) .
N1 C5 1.374(7) .
N2 C12 1.338(7) .
N2 C16 1.369(7) .
N3 C23 1.332(8) .
N3 C27 1.374(7) .
N4 C30 1.274(8) .
N4 N5 1.373(7) .
N5 C28 1.359(9) .
N5 C27 1.386(8) .
C1 C2 1.373(8) .
C1 H1 0.9300 .
C2 C3 1.387(8) .
C2 H2 0.9300 .
C3 C4 1.392(8) .
C3 H3 0.9300 .
C4 C5 1.389(8) .
C4 H4 0.9300 .
C5 C6 1.486(8) .
C6 C7 1.390(8) .
C6 C11 1.424(8) .
C7 C8 1.363(9) .
C7 H7 0.9300 .
C8 C9 1.388(9) .
C8 H8 0.9300 .
C9 C10 1.401(9) .
C9 H9 0.9300 .
C10 C11 1.390(8) .
C10 H10 0.9300 .
C12 C13 1.381(9) .
C12 H12 0.9300 .
C13 C14 1.352(11) .
C13 H13 0.9300 .
C14 C15 1.376(10) .
C14 H14 0.9300 .
C15 C16 1.404(8) .
C15 H15 0.9300 .
C16 C17 1.450(8) .
C17 C22 1.398(8) .
C17 C18 1.412(8) .
C18 C19 1.373(10) .
C18 H18 0.9300 .
C19 C20 1.395(9) .
C19 H19 0.9300 .
C20 C21 1.389(8) .
C20 H20 0.9300 .
C21 C22 1.407(7) .
C21 H21 0.9300 .
C23 C24 1.224(15) .
C23 H23 0.9300 .
C24 C25 1.37(2) .
C24 H24 0.9300 .
C24 H25A 1.2350 .
C25A H25A 0.9841 .
C25 C26 1.41(2) .
C25 H25A 0.6576 .
C25 H25 0.9300 .
C26 C27 1.360(8) .
C26 H26 0.9300 .
C28 C29 1.44(3) .
C28 H28 0.9300 .
C29 C30 1.651(18) .
C29 H29 0.9300 .
C29A C30A 1.406(19) .
C29A H29A 0.9834 .
C30A H30A 0.9726 .
C30 H30 0.9300 .
C31 C36 1.383(7) .
C31 C32 1.398(7) .
C31 B1 1.652(8) .
C32 F1 1.365(6) .
C32 C33 1.367(8) .
C33 F2 1.347(6) .
C33 C34 1.382(9) .
C34 F3 1.350(6) .
C34 C35 1.367(9) .
C35 F4 1.338(7) .
C35 C36 1.388(8) .
C36 F5 1.360(6) .
C37 C38 1.390(7) .
C37 C42 1.390(7) .
C37 B1 1.654(8) .
C38 F6 1.356(6) .
C38 C39 1.370(8) .
C39 F7 1.343(7) .
C39 C40 1.385(9) .
C40 F8 1.340(7) .
C40 C41 1.367(9) .
C41 F9 1.351(7) .
C41 C42 1.385(8) .
C42 F10 1.357(6) .
C43 C44 1.391(8) .
C43 C48 1.393(8) .
C43 B1 1.658(8) .
C44 F11 1.354(7) .
C44 C45 1.390(8) .
C45 F12 1.347(7) .
C45 C46 1.371(9) .
C46 F13 1.346(6) .
C46 C47 1.368(9) .
C47 F14 1.349(7) .
C47 C48 1.384(8) .
C48 F15 1.355(6) .
C49 C54 1.389(8) .
C49 C50 1.390(8) .
C49 B1 1.640(8) .
C50 F16 1.342(7) .
C50 C51 1.400(9) .
C51 F17 1.350(8) .
C51 C52 1.356(11) .
C52 F18 1.358(7) .
C52 C53 1.362(10) .
C53 F19 1.350(8) .
C53 C54 1.387(8) .
C54 F20 1.353(7) .
C55 O1 1.349(8) .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
O1 H1A 0.8200 .
C56 O2 1.359(9) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
O2 O2 1.59(4) 2_556
O2 H2A 0.85(2) .
C57 O3 1.356(9) .
C57 H57A 0.9600 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
O3 H3A 0.8200 .
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
C22 Ir1 N1 C1 88.9(5) . . . .
C11 Ir1 N1 C1 176.3(5) . . . .
N2 Ir1 N1 C1 123.5(13) . . . .
N4 Ir1 N1 C1 -9.8(5) . . . .
N3 Ir1 N1 C1 -86.2(5) . . . .
C22 Ir1 N1 C5 -85.1(4) . . . .
C11 Ir1 N1 C5 2.3(4) . . . .
N2 Ir1 N1 C5 -50.4(15) . . . .
N4 Ir1 N1 C5 176.2(4) . . . .
N3 Ir1 N1 C5 99.9(4) . . . .
C22 Ir1 N2 C12 -172.4(5) . . . .
C11 Ir1 N2 C12 100.4(5) . . . .
N1 Ir1 N2 C12 152.5(12) . . . .
N4 Ir1 N2 C12 -73.9(5) . . . .
N3 Ir1 N2 C12 2.2(5) . . . .
C22 Ir1 N2 C16 5.0(4) . . . .
C11 Ir1 N2 C16 -82.2(4) . . . .
N1 Ir1 N2 C16 -30.1(15) . . . .
N4 Ir1 N2 C16 103.5(4) . . . .
N3 Ir1 N2 C16 179.6(4) . . . .
C22 Ir1 N3 C23 132.2(15) . . . .
C11 Ir1 N3 C23 -9.2(6) . . . .
N2 Ir1 N3 C23 85.5(6) . . . .
N1 Ir1 N3 C23 -90.5(6) . . . .
N4 Ir1 N3 C23 174.1(6) . . . .
C22 Ir1 N3 C27 -46.9(17) . . . .
C11 Ir1 N3 C27 171.7(4) . . . .
N2 Ir1 N3 C27 -93.5(4) . . . .
N1 Ir1 N3 C27 90.4(4) . . . .
N4 Ir1 N3 C27 -5.0(4) . . . .
C22 Ir1 N4 C30 -1.2(6) . . . .
C11 Ir1 N4 C30 154.7(15) . . . .
N2 Ir1 N4 C30 -81.9(5) . . . .
N1 Ir1 N4 C30 92.3(5) . . . .
N3 Ir1 N4 C30 -176.3(6) . . . .
C22 Ir1 N4 N5 -179.7(4) . . . .
C11 Ir1 N4 N5 -23.8(18) . . . .
N2 Ir1 N4 N5 99.6(4) . . . .
N1 Ir1 N4 N5 -86.2(4) . . . .
N3 Ir1 N4 N5 5.2(4) . . . .
C30 N4 N5 C28 -0.6(8) . . . .
Ir1 N4 N5 C28 178.1(4) . . . .
C30 N4 N5 C27 176.4(5) . . . .
Ir1 N4 N5 C27 -4.9(6) . . . .
C5 N1 C1 C2 3.0(8) . . . .
Ir1 N1 C1 C2 -170.7(4) . . . .
N1 C1 C2 C3 -0.9(9) . . . .
C1 C2 C3 C4 -1.4(8) . . . .
C2 C3 C4 C5 1.5(9) . . . .
C1 N1 C5 C4 -2.8(8) . . . .
Ir1 N1 C5 C4 171.5(4) . . . .
C1 N1 C5 C6 -178.7(5) . . . .
Ir1 N1 C5 C6 -4.3(6) . . . .
C3 C4 C5 N1 0.6(8) . . . .
C3 C4 C5 C6 176.0(5) . . . .
N1 C5 C6 C7 -175.7(6) . . . .
C4 C5 C6 C7 8.7(9) . . . .
N1 C5 C6 C11 4.5(7) . . . .
C4 C5 C6 C11 -171.1(5) . . . .
C11 C6 C7 C8 -0.3(10) . . . .
C5 C6 C7 C8 180.0(6) . . . .
C6 C7 C8 C9 -0.1(11) . . . .
C7 C8 C9 C10 0.2(11) . . . .
C8 C9 C10 C11 0.2(10) . . . .
C9 C10 C11 C6 -0.6(9) . . . .
C9 C10 C11 Ir1 -177.1(5) . . . .
C7 C6 C11 C10 0.7(9) . . . .
C5 C6 C11 C10 -179.6(5) . . . .
C7 C6 C11 Ir1 177.7(5) . . . .
C5 C6 C11 Ir1 -2.6(6) . . . .
C22 Ir1 C11 C10 -90.2(6) . . . .
N2 Ir1 C11 C10 -9.5(6) . . . .
N1 Ir1 C11 C10 176.8(6) . . . .
N4 Ir1 C11 C10 113.6(16) . . . .
N3 Ir1 C11 C10 85.2(6) . . . .
C22 Ir1 C11 C6 93.2(4) . . . .
N2 Ir1 C11 C6 173.9(4) . . . .
N1 Ir1 C11 C6 0.2(4) . . . .
N4 Ir1 C11 C6 -63.0(18) . . . .
N3 Ir1 C11 C6 -91.4(4) . . . .
C16 N2 C12 C13 2.5(9) . . . .
Ir1 N2 C12 C13 179.8(5) . . . .
N2 C12 C13 C14 -0.7(11) . . . .
C12 C13 C14 C15 -0.6(11) . . . .
C13 C14 C15 C16 -0.1(11) . . . .
C12 N2 C16 C15 -3.1(9) . . . .
Ir1 N2 C16 C15 179.3(5) . . . .
C12 N2 C16 C17 174.4(5) . . . .
Ir1 N2 C16 C17 -3.3(6) . . . .
C14 C15 C16 N2 1.9(10) . . . .
C14 C15 C16 C17 -175.3(6) . . . .
N2 C16 C17 C22 -1.8(8) . . . .
C15 C16 C17 C22 175.5(6) . . . .
N2 C16 C17 C18 -177.9(6) . . . .
C15 C16 C17 C18 -0.7(10) . . . .
C22 C17 C18 C19 -1.0(9) . . . .
C16 C17 C18 C19 175.0(6) . . . .
C17 C18 C19 C20 -1.4(10) . . . .
C18 C19 C20 C21 2.5(10) . . . .
C19 C20 C21 C22 -1.1(9) . . . .
C18 C17 C22 C21 2.3(8) . . . .
C16 C17 C22 C21 -174.0(5) . . . .
C18 C17 C22 Ir1 -177.7(4) . . . .
C16 C17 C22 Ir1 6.0(6) . . . .
C20 C21 C22 C17 -1.2(8) . . . .
C20 C21 C22 Ir1 178.7(4) . . . .
C11 Ir1 C22 C17 88.6(4) . . . .
N2 Ir1 C22 C17 -6.0(4) . . . .
N1 Ir1 C22 C17 169.4(4) . . . .
N4 Ir1 C22 C17 -94.2(4) . . . .
N3 Ir1 C22 C17 -53.2(17) . . . .
C11 Ir1 C22 C21 -91.4(5) . . . .
N2 Ir1 C22 C21 174.0(5) . . . .
N1 Ir1 C22 C21 -10.6(5) . . . .
N4 Ir1 C22 C21 85.8(5) . . . .
N3 Ir1 C22 C21 126.8(15) . . . .
C27 N3 C23 C24 -0.7(14) . . . .
Ir1 N3 C23 C24 -179.8(11) . . . .
N3 C23 C24 C25 -1(2) . . . .
C23 C24 C25 C26 2(2) . . . .
C24 C25 C26 C27 -3(2) . . . .
C25 C26 C27 N3 0.8(13) . . . .
C25 C26 C27 N5 176.3(11) . . . .
C23 N3 C27 C26 0.7(8) . . . .
Ir1 N3 C27 C26 -180.0(4) . . . .
C23 N3 C27 N5 -175.1(5) . . . .
Ir1 N3 C27 N5 4.1(6) . . . .
C28 N5 C27 C26 1.6(10) . . . .
N4 N5 C27 C26 -175.0(6) . . . .
C28 N5 C27 N3 177.1(6) . . . .
N4 N5 C27 N3 0.5(8) . . . .
N4 N5 C28 C29 -0.6(12) . . . .
C27 N5 C28 C29 -177.2(11) . . . .
N5 C28 C29 C30 1.3(15) . . . .
N5 N4 C30 C29 1.3(10) . . . .
Ir1 N4 C30 C29 -177.2(9) . . . .
C28 C29 C30 N4 -1.6(15) . . . .
C36 C31 C32 F1 -178.7(4) . . . .
B1 C31 C32 F1 -5.8(7) . . . .
C36 C31 C32 C33 0.3(8) . . . .
B1 C31 C32 C33 173.2(5) . . . .
F1 C32 C33 F2 -1.4(8) . . . .
C31 C32 C33 F2 179.6(5) . . . .
F1 C32 C33 C34 178.0(5) . . . .
C31 C32 C33 C34 -1.1(9) . . . .
F2 C33 C34 F3 0.3(8) . . . .
C32 C33 C34 F3 -179.0(5) . . . .
F2 C33 C34 C35 -179.7(5) . . . .
C32 C33 C34 C35 0.9(9) . . . .
F3 C34 C35 F4 -0.4(9) . . . .
C33 C34 C35 F4 179.7(5) . . . .
F3 C34 C35 C36 179.9(5) . . . .
C33 C34 C35 C36 0.0(9) . . . .
C32 C31 C36 F5 179.2(5) . . . .
B1 C31 C36 F5 7.1(8) . . . .
C32 C31 C36 C35 0.7(8) . . . .
B1 C31 C36 C35 -171.5(5) . . . .
F4 C35 C36 F5 0.9(8) . . . .
C34 C35 C36 F5 -179.4(5) . . . .
F4 C35 C36 C31 179.5(5) . . . .
C34 C35 C36 C31 -0.8(9) . . . .
C42 C37 C38 F6 -178.1(5) . . . .
B1 C37 C38 F6 -4.9(8) . . . .
C42 C37 C38 C39 1.2(8) . . . .
B1 C37 C38 C39 174.4(5) . . . .
F6 C38 C39 F7 -2.4(9) . . . .
C37 C38 C39 F7 178.3(6) . . . .
F6 C38 C39 C40 178.6(5) . . . .
C37 C38 C39 C40 -0.7(10) . . . .
F7 C39 C40 F8 0.3(9) . . . .
C38 C39 C40 F8 179.3(6) . . . .
F7 C39 C40 C41 -179.3(6) . . . .
C38 C39 C40 C41 -0.3(9) . . . .
F8 C40 C41 F9 2.4(9) . . . .
C39 C40 C41 F9 -178.0(5) . . . .
F8 C40 C41 C42 -178.9(5) . . . .
C39 C40 C41 C42 0.7(9) . . . .
F9 C41 C42 F10 0.7(8) . . . .
C40 C41 C42 F10 -178.0(5) . . . .
F9 C41 C42 C37 178.5(5) . . . .
C40 C41 C42 C37 -0.2(9) . . . .
C38 C37 C42 F10 177.0(5) . . . .
B1 C37 C42 F10 4.5(8) . . . .
C38 C37 C42 C41 -0.7(8) . . . .
B1 C37 C42 C41 -173.1(5) . . . .
C48 C43 C44 F11 178.6(5) . . . .
B1 C43 C44 F11 5.1(7) . . . .
C48 C43 C44 C45 -1.2(8) . . . .
B1 C43 C44 C45 -174.7(5) . . . .
F11 C44 C45 F12 -0.5(8) . . . .
C43 C44 C45 F12 179.4(5) . . . .
F11 C44 C45 C46 178.9(5) . . . .
C43 C44 C45 C46 -1.2(9) . . . .
F12 C45 C46 F13 1.7(9) . . . .
C44 C45 C46 F13 -177.7(5) . . . .
F12 C45 C46 C47 -178.6(5) . . . .
C44 C45 C46 C47 2.0(9) . . . .
F13 C46 C47 F14 -1.6(9) . . . .
C45 C46 C47 F14 178.8(6) . . . .
F13 C46 C47 C48 179.4(5) . . . .
C45 C46 C47 C48 -0.2(9) . . . .
F14 C47 C48 F15 -1.8(8) . . . .
C46 C47 C48 F15 177.1(5) . . . .
F14 C47 C48 C43 178.5(5) . . . .
C46 C47 C48 C43 -2.5(9) . . . .
C44 C43 C48 F15 -176.6(5) . . . .
B1 C43 C48 F15 -3.8(9) . . . .
C44 C43 C48 C47 3.1(8) . . . .
B1 C43 C48 C47 175.9(5) . . . .
C54 C49 C50 F16 -177.2(5) . . . .
B1 C49 C50 F16 -4.7(9) . . . .
C54 C49 C50 C51 0.0(8) . . . .
B1 C49 C50 C51 172.5(6) . . . .
F16 C50 C51 F17 -2.6(9) . . . .
C49 C50 C51 F17 180.0(5) . . . .
F16 C50 C51 C52 178.6(6) . . . .
C49 C50 C51 C52 1.2(10) . . . .
F17 C51 C52 F18 2.6(9) . . . .
C50 C51 C52 F18 -178.7(5) . . . .
F17 C51 C52 C53 179.6(6) . . . .
C50 C51 C52 C53 -1.7(10) . . . .
C51 C52 C53 F19 -179.1(6) . . . .
F18 C52 C53 F19 -2.1(9) . . . .
C51 C52 C53 C54 0.9(9) . . . .
F18 C52 C53 C54 177.9(5) . . . .
F19 C53 C54 F20 0.8(8) . . . .
C52 C53 C54 F20 -179.2(5) . . . .
F19 C53 C54 C49 -179.6(5) . . . .
C52 C53 C54 C49 0.4(9) . . . .
C50 C49 C54 F20 178.8(5) . . . .
B1 C49 C54 F20 5.7(7) . . . .
C50 C49 C54 C53 -0.8(8) . . . .
B1 C49 C54 C53 -173.9(5) . . . .
C54 C49 B1 C31 -172.8(5) . . . .
C50 C49 B1 C31 15.1(8) . . . .
C54 C49 B1 C37 -58.1(6) . . . .
C50 C49 B1 C37 129.7(6) . . . .
C54 C49 B1 C43 63.6(6) . . . .
C50 C49 B1 C43 -108.5(6) . . . .
C36 C31 B1 C49 -129.6(6) . . . .
C32 C31 B1 C49 58.6(7) . . . .
C36 C31 B1 C37 108.9(6) . . . .
C32 C31 B1 C37 -62.8(6) . . . .
C36 C31 B1 C43 -13.0(8) . . . .
C32 C31 B1 C43 175.3(5) . . . .
C38 C37 B1 C49 173.1(5) . . . .
C42 C37 B1 C49 -14.8(8) . . . .
C38 C37 B1 C31 -64.8(6) . . . .
C42 C37 B1 C31 107.3(6) . . . .
C38 C37 B1 C43 57.9(6) . . . .
C42 C37 B1 C43 -130.0(6) . . . .
C44 C43 B1 C49 62.6(6) . . . .
C48 C43 B1 C49 -109.8(6) . . . .
C44 C43 B1 C31 -60.7(6) . . . .
C48 C43 B1 C31 126.8(6) . . . .
C44 C43 B1 C37 -175.8(5) . . . .
C48 C43 B1 C37 11.7(8) . . . .
