#------------------------------------------------------------------------------
#$Date: 2016-06-18 11:02:55 +0200 (Sat 18 de Jun de 2016) $
#$Revision: 183743 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/54/7055411.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_7055411
loop_
_publ_author_name
'Huang, Shao-Fen'
'Sun, Hai-Zhu'
'Shan, Guo-Gang'
'Wu, Yong'
'Zhang, Min'
'Su, Zhong-Min'
_publ_section_title
;
 Towards an efficient blue emission cationic Ir(iii) complex with
 azole-type ancillary ligands: a joint theoretical and experimental study
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4635
_journal_paper_doi               10.1039/C5NJ03045E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C28.5 H23 Cl3 F10 Ir N8 P'
_chemical_formula_weight         997.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.2960(13)
_cell_angle_beta                 99.1430(15)
_cell_angle_gamma                109.7520(14)
_cell_formula_units_Z            2
_cell_length_a                   11.2530(8)
_cell_length_b                   11.5830(8)
_cell_length_c                   15.2630(11)
_cell_measurement_reflns_used    10207
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.962
_cell_volume                     1760.3(2)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.962
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         6197
_refine_ls_number_restraints     1773
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4968
_reflns_number_total             6197
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj03045e2.cif
_cod_data_source_block           22
_cod_depositor_comments
'Adding full bibliography for 7055409--7055411.cif.'
_cod_original_formula_sum        'C28.50 H23 Cl3 F10 Ir N8 P'
_cod_database_code               7055411
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.448
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.75708(2) 0.38473(2) 0.22151(2) 0.03106(3) Uani 1 1 d . . . . .
C1 C 0.7249(2) 0.2852(2) 0.08829(17) 0.0336(8) Uani 1 1 d . . . . .
C2 C 0.6093(2) 0.1932(2) 0.02475(18) 0.0396(9) Uani 1 1 d . . . . .
H2A H 0.5319 0.1696 0.0432 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6098(3) 0.1377(2) -0.06475(19) 0.0467(10) Uani 1 1 d . . . . .
C4 C 0.7178(3) 0.1657(3) -0.09740(19) 0.0551(11) Uani 1 1 d . . . . .
H4A H 0.7139 0.1260 -0.1587 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8340(3) 0.2552(2) -0.03645(18) 0.0448(9) Uani 1 1 d . . . . .
C6 C 0.8375(2) 0.3153(2) 0.05506(17) 0.0345(8) Uani 1 1 d . . . . .
C7 C 1.0803(3) 0.4633(3) 0.11949(19) 0.0507(10) Uani 1 1 d . . . . .
H7A H 1.1141 0.4473 0.0683 0.061 Uiso 1 1 calc R U . . .
C8 C 1.1497(3) 0.5468(3) 0.2044(2) 0.0563(11) Uani 1 1 d . . . . .
H8A H 1.2384 0.5988 0.2233 0.068 Uiso 1 1 calc R U . . .
C9 C 1.0594(3) 0.5378(2) 0.25714(19) 0.0450(10) Uani 1 1 d . . . . .
H9A H 1.0791 0.5843 0.3196 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7018(2) 0.5113(2) 0.17217(17) 0.0368(8) Uani 1 1 d . . . . .
C11 C 0.7785(3) 0.6144(2) 0.14467(18) 0.0449(9) Uani 1 1 d . . . . .
H11A H 0.8672 0.6338 0.1505 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7184(3) 0.6851(2) 0.10900(19) 0.0560(10) Uani 1 1 d . . . . .
C13 C 0.5890(3) 0.6619(3) 0.0965(2) 0.0577(10) Uani 1 1 d . . . . .
H13A H 0.5522 0.7120 0.0716 0.069 Uiso 1 1 calc R U . . .
C14 C 0.5168(3) 0.5619(3) 0.12210(19) 0.0481(9) Uani 1 1 d . . . . .
C15 C 0.5697(2) 0.4865(2) 0.15893(17) 0.0373(8) Uani 1 1 d . . . . .
C16 C 0.3693(3) 0.3249(3) 0.1867(2) 0.0669(12) Uani 1 1 d . . . . .
H16A H 0.3018 0.3494 0.1661 0.080 Uiso 1 1 calc R U . . .
C17 C 0.3591(3) 0.2270(3) 0.2225(2) 0.0715(13) Uani 1 1 d . . . . .
H17A H 0.2830 0.1714 0.2309 0.086 Uiso 1 1 calc R U . . .
C18 C 0.4815(3) 0.2237(3) 0.24441(18) 0.0490(10) Uani 1 1 d . . . . .
H18A H 0.5023 0.1663 0.2712 0.059 Uiso 1 1 calc R U . . .
C19 C 0.7979(3) 0.1307(2) 0.2315(2) 0.0471(10) Uani 1 1 d . . . . .
H19A H 0.7806 0.1092 0.1670 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8218(3) 0.0469(3) 0.2741(2) 0.0631(12) Uani 1 1 d . . . . .
H20A H 0.8258 -0.0283 0.2392 0.076 Uiso 1 1 calc R U . . .
C21 C 0.8402(3) 0.0740(3) 0.3688(2) 0.0689(12) Uani 1 1 d . . . . .
H21A H 0.8509 0.0149 0.3984 0.083 Uiso 1 1 calc R U . . .
C22 C 0.8425(3) 0.1906(3) 0.4196(2) 0.0594(11) Uani 1 1 d . . . . .
H22A H 0.8581 0.2125 0.4841 0.071 Uiso 1 1 calc R U . . .
C23 C 0.8215(3) 0.2734(2) 0.37362(18) 0.0413(9) Uani 1 1 d . . . . .
C24 C 0.8227(2) 0.3974(2) 0.42139(17) 0.0389(8) Uani 1 1 d . . . . .
C25 C 0.8283(3) 0.5610(3) 0.51844(18) 0.0457(9) Uani 1 1 d . . . . .
C26 C 0.7972(3) 0.6860(2) 0.4072(2) 0.0674(12) Uani 1 1 d . . . . .
H26A H 0.8016 0.7501 0.4616 0.101 Uiso 1 1 calc R U . . .
H26B H 0.8676 0.7218 0.3806 0.101 Uiso 1 1 calc R U . . .
H26C H 0.7153 0.6589 0.3624 0.101 Uiso 1 1 calc R U . . .
C27 C 0.8337(3) 0.6550(3) 0.6044(2) 0.0753(13) Uani 1 1 d . . . . .
H27A H 0.8239 0.7282 0.5899 0.113 Uiso 1 1 calc R U . . .
H27B H 0.7644 0.6154 0.6307 0.113 Uiso 1 1 calc R U . . .
H27C H 0.9163 0.6824 0.6485 0.113 Uiso 1 1 calc R U . . .
N1 N 0.94036(19) 0.45371(18) 0.20657(14) 0.0364(7) Uani 1 1 d . . . . .
N2 N 0.9552(2) 0.40685(19) 0.12028(14) 0.0387(7) Uani 1 1 d . . . . .
N3 N 0.5655(2) 0.31764(18) 0.22057(14) 0.0387(7) Uani 1 1 d . . . . .
N4 N 0.4977(2) 0.38183(19) 0.18628(15) 0.0439(8) Uani 1 1 d . . . . .
N5 N 0.79843(19) 0.24560(18) 0.28064(14) 0.0359(7) Uani 1 1 d . . . . .
N6 N 0.8047(2) 0.47232(19) 0.36986(15) 0.0418(7) Uani 1 1 d . . . . .
N7 N 0.8385(2) 0.4490(2) 0.51303(15) 0.0497(8) Uani 1 1 d . . . . .
N8 N 0.8079(2) 0.57732(19) 0.43261(15) 0.0465(8) Uani 1 1 d . . . . .
F1 F 0.49484(18) 0.05049(16) -0.12369(12) 0.0715(7) Uani 1 1 d . . . . .
F2 F 0.94439(16) 0.28665(17) -0.06511(11) 0.0702(7) Uani 1 1 d . . . . .
F3 F 0.79529(19) 0.78421(15) 0.08226(13) 0.0818(7) Uani 1 1 d . . . . .
F4 F 0.38737(16) 0.53553(16) 0.11118(13) 0.0746(7) Uani 1 1 d . . . . .
P1 P 1.82609(10) 1.04348(7) 0.64356(6) 0.0719(3) Uani 1 1 d D . . . .
F5 F 1.7269(6) 1.0596(7) 0.7009(5) 0.0916(7) Uani 0.25 1 d D U P . .
F6 F 1.9088(7) 0.9813(6) 0.6968(5) 0.0911(7) Uani 0.25 1 d D U P . .
F7 F 1.7596(9) 0.9605(7) 0.5388(4) 0.0920(7) Uani 0.25 1 d D U P . .
F8 F 1.7854(8) 0.9154(6) 0.5627(5) 0.0903(7) Uani 0.25 1 d D U P . .
F9 F 1.9322(8) 1.0942(7) 0.7397(5) 0.0935(7) Uani 0.25 1 d D U P . .
F10 F 1.9063(9) 1.1727(6) 0.7293(5) 0.0925(7) Uani 0.25 1 d D U P . .
F11 F 1.7273(8) 1.0240(7) 0.5447(4) 0.0909(7) Uani 0.25 1 d D U P . .
F12 F 1.7088(7) 0.9982(7) 0.6916(5) 0.0896(7) Uani 0.25 1 d D U P . .
F13 F 1.8594(9) 1.1298(7) 0.7502(4) 0.0905(7) Uani 0.25 1 d D U P . .
F14 F 1.7318(7) 1.0692(6) 0.5635(5) 0.0895(7) Uani 0.25 1 d D U P . .
F15 F 1.6872(6) 1.0004(7) 0.6702(5) 0.0900(7) Uani 0.25 1 d D U P . .
F16 F 1.9752(6) 1.1169(7) 0.6443(5) 0.0915(7) Uani 0.25 1 d D U P . .
F17 F 1.7650(7) 1.1263(5) 0.5959(5) 0.0901(7) Uani 0.25 1 d D U P . .
F18 F 1.8194(8) 1.1739(5) 0.6363(5) 0.0898(7) Uani 0.25 1 d D U P . .
F19 F 1.9462(7) 1.1009(7) 0.6026(5) 0.0904(7) Uani 0.25 1 d D U P . .
F20 F 1.9145(8) 1.1750(6) 0.6348(5) 0.0913(7) Uani 0.25 1 d D U P . .
F21 F 1.8698(8) 0.9490(5) 0.6943(5) 0.0902(7) Uani 0.25 1 d D U P . .
F22 F 1.8429(8) 0.9131(5) 0.6392(6) 0.0912(7) Uani 0.25 1 d D U P . .
F23 F 1.8776(7) 0.9798(6) 0.5611(4) 0.0913(7) Uani 0.25 1 d D U P . .
F24 F 1.7996(7) 1.1663(6) 0.7004(5) 0.0918(7) Uani 0.25 1 d D U P . .
F25 F 1.8821(8) 1.0148(6) 0.7332(4) 0.0918(7) Uani 0.25 1 d D U P . .
F26 F 1.9400(6) 1.0486(7) 0.5917(5) 0.0904(7) Uani 0.25 1 d D U P . .
F27 F 1.7356(9) 0.8911(6) 0.5953(6) 0.0917(7) Uani 0.25 1 d D U P . .
F28 F 1.6856(7) 0.9459(7) 0.6441(5) 0.0926(7) Uani 0.25 1 d D U P . .
C28A C 1.4511(8) 0.7526(9) 0.4343(5) 0.153(2) Uani 0.540(2) 1 d D U P A 1
H28A H 1.4888 0.8369 0.4808 0.184 Uiso 0.540(2) 1 calc R U P A 1
H28B H 1.3569 0.7263 0.4194 0.184 Uiso 0.540(2) 1 calc R U P A 1
Cl1A Cl 1.5036(2) 0.7689(3) 0.3309(2) 0.1659(14) Uani 0.540(2) 1 d D U P A 1
Cl2A Cl 1.4892(3) 0.6470(3) 0.4831(3) 0.1881(17) Uani 0.540(2) 1 d . U P A 1
C28B C 1.4755(10) 0.7852(10) 0.4315(5) 0.159(2) Uani 0.460(2) 1 d D U P A 2
H28C H 1.3942 0.7944 0.4372 0.191 Uiso 0.460(2) 1 calc R U P A 2
H28D H 1.5435 0.8400 0.4879 0.191 Uiso 0.460(2) 1 calc R U P A 2
Cl1B Cl 1.5194(4) 0.8217(4) 0.3314(3) 0.184(2) Uani 0.460(2) 1 d D U P A 2
Cl2B Cl 1.4575(4) 0.6198(4) 0.4082(3) 0.198(2) Uani 0.460(2) 1 d . U P A 2
Cl3 Cl 1.01123(15) 0.10769(15) 0.08005(12) 0.1670(7) Uani 1 1 d D . . . .
C29 C 1.0672(8) -0.0057(7) 0.0489(8) 0.1670(7) Uani 0.5 1 d D . P . .
H29A H 1.0492 -0.0627 0.0888 0.200 Uiso 0.5 1 d R U P . .
H29B H 1.1632 0.0347 0.0592 0.200 Uiso 0.5 1 d R U P . .
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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Ir1 N1 80.53(9) . .
C1 Ir1 C10 86.52(10) . .
N1 Ir1 C10 95.01(10) . .
C1 Ir1 N3 94.15(9) . .
N1 Ir1 N3 172.80(9) . .
C10 Ir1 N3 79.74(10) . .
C1 Ir1 N6 171.37(10) . .
N1 Ir1 N6 97.12(8) . .
C10 Ir1 N6 101.99(9) . .
N3 Ir1 N6 88.84(8) . .
C1 Ir1 N5 96.30(9) . .
N1 Ir1 N5 90.86(9) . .
C10 Ir1 N5 173.85(10) . .
N3 Ir1 N5 94.57(9) . .
N6 Ir1 N5 75.37(8) . .
C2 C1 C6 116.4(2) . .
C2 C1 Ir1 130.2(2) . .
C6 C1 Ir1 113.41(14) . .
C3 C2 C1 120.1(3) . .
C3 C2 H2A 119.9 . .
C1 C2 H2A 119.9 . .
F1 C3 C4 118.4(2) . .
F1 C3 C2 117.7(3) . .
C4 C3 C2 123.9(2) . .
C3 C4 C5 117.6(3) . .
C3 C4 H4A 121.2 . .
C5 C4 H4A 121.2 . .
F2 C5 C4 120.2(2) . .
F2 C5 C6 119.5(2) . .
C4 C5 C6 120.3(3) . .
C5 C6 C1 121.6(2) . .
C5 C6 N2 122.1(2) . .
C1 C6 N2 116.3(2) . .
N2 C7 C8 109.5(3) . .
N2 C7 H7A 125.3 . .
C8 C7 H7A 125.3 . .
C7 C8 C9 104.6(2) . .
C7 C8 H8A 127.7 . .
C9 C8 H8A 127.7 . .
N1 C9 C8 111.1(2) . .
N1 C9 H9A 124.4 . .
C8 C9 H9A 124.4 . .
C15 C10 C11 117.4(3) . .
C15 C10 Ir1 114.31(19) . .
C11 C10 Ir1 128.2(2) . .
C12 C11 C10 118.1(3) . .
C12 C11 H11A 120.9 . .
C10 C11 H11A 120.9 . .
C13 C12 F3 118.4(3) . .
C13 C12 C11 124.7(3) . .
F3 C12 C11 116.8(3) . .
C14 C13 C12 116.3(3) . .
C14 C13 H13A 121.9 . .
C12 C13 H13A 121.9 . .
C13 C14 F4 118.3(3) . .
C13 C14 C15 122.6(3) . .
F4 C14 C15 119.1(3) . .
C14 C15 C10 120.8(2) . .
C14 C15 N4 124.2(2) . .
C10 C15 N4 115.0(3) . .
C17 C16 N4 107.2(3) . .
C17 C16 H16A 126.4 . .
N4 C16 H16A 126.4 . .
C16 C17 C18 108.0(3) . .
C16 C17 H17A 126.0 . .
C18 C17 H17A 126.0 . .
N3 C18 C17 108.5(3) . .
N3 C18 H18A 125.8 . .
C17 C18 H18A 125.8 . .
C20 C19 N5 122.1(3) . .
C20 C19 H19A 118.9 . .
N5 C19 H19A 118.9 . .
C19 C20 C21 119.6(3) . .
C19 C20 H20A 120.2 . .
C21 C20 H20A 120.2 . .
C20 C21 C22 118.8(3) . .
C20 C21 H21A 120.6 . .
C22 C21 H21A 120.6 . .
C23 C22 C21 119.2(3) . .
C23 C22 H22A 120.4 . .
C21 C22 H22A 120.4 . .
N5 C23 C22 122.4(3) . .
N5 C23 C24 114.9(3) . .
C22 C23 C24 122.7(2) . .
N6 C24 N7 113.9(2) . .
N6 C24 C23 117.8(2) . .
N7 C24 C23 128.3(3) . .
N7 C25 N8 110.7(2) . .
N7 C25 C27 125.6(3) . .
N8 C25 C27 123.7(3) . .
N8 C26 H26A 109.5 . .
N8 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
N8 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C9 N1 N2 105.3(2) . .
C9 N1 Ir1 138.92(19) . .
N2 N1 Ir1 115.77(13) . .
C7 N2 N1 109.45(18) . .
C7 N2 C6 136.5(2) . .
N1 N2 C6 114.0(2) . .
C18 N3 N4 107.5(2) . .
C18 N3 Ir1 138.0(2) . .
N4 N3 Ir1 114.57(16) . .
N3 N4 C16 108.9(2) . .
N3 N4 C15 116.2(2) . .
C16 N4 C15 134.9(3) . .
C23 N5 C19 117.8(2) . .
C23 N5 Ir1 116.40(18) . .
C19 N5 Ir1 125.77(18) . .
C24 N6 N8 103.8(2) . .
C24 N6 Ir1 115.14(16) . .
N8 N6 Ir1 140.37(19) . .
C25 N7 C24 103.3(2) . .
N6 N8 C25 108.2(2) . .
N6 N8 C26 122.5(2) . .
C25 N8 C26 129.2(2) . .
F5 P1 F20 111.5(4) . .
F5 P1 F18 77.3(5) . .
F20 P1 F18 40.0(5) . .
F5 P1 F8 119.0(4) . .
F20 P1 F8 120.6(4) . .
F18 P1 F8 127.9(4) . .
F5 P1 F25 79.9(5) . .
F20 P1 F25 113.3(4) . .
F18 P1 F25 127.3(4) . .
F8 P1 F25 104.7(4) . .
F5 P1 F7 113.6(4) . .
F20 P1 F7 102.2(4) . .
F18 P1 F7 98.5(4) . .
F8 P1 F7 29.7(5) . .
F25 P1 F7 134.2(4) . .
F5 P1 F22 110.7(5) . .
F20 P1 F22 133.9(5) . .
F18 P1 F22 171.7(5) . .
F8 P1 F22 47.0(4) . .
F25 P1 F22 57.9(4) . .
F7 P1 F22 76.7(4) . .
F5 P1 F9 87.2(4) . .
F20 P1 F9 81.3(4) . .
F18 P1 F9 99.7(4) . .
F8 P1 F9 128.2(5) . .
F25 P1 F9 32.2(4) . .
F7 P1 F9 155.0(5) . .
F22 P1 F9 83.1(4) . .
F5 P1 F19 151.7(4) . .
F20 P1 F19 40.3(4) . .
F18 P1 F19 77.2(5) . .
F8 P1 F19 86.7(4) . .
F25 P1 F19 106.4(4) . .
F7 P1 F19 82.3(4) . .
F22 P1 F19 95.4(5) . .
F9 P1 F19 85.1(4) . .
F5 P1 F6 105.7(4) . .
F20 P1 F6 112.1(4) . .
F18 P1 F6 144.1(3) . .
F8 P1 F6 82.9(4) . .
F25 P1 F6 28.0(4) . .
F7 P1 F6 112.0(4) . .
F22 P1 F6 37.3(3) . .
F9 P1 F6 45.9(4) . .
F19 P1 F6 88.2(4) . .
F5 P1 F17 77.9(4) . .
F20 P1 F17 58.7(4) . .
F18 P1 F17 27.3(3) . .
F8 P1 F17 103.2(4) . .
F25 P1 F17 150.2(4) . .
F7 P1 F17 73.6(4) . .
F22 P1 F17 150.0(3) . .
F9 P1 F17 126.7(4) . .
F19 P1 F17 85.0(4) . .
F6 P1 F17 170.6(3) . .
F5 P1 F23 157.7(3) . .
F20 P1 F23 85.4(4) . .
F18 P1 F23 111.5(4) . .
F8 P1 F23 39.2(4) . .
F25 P1 F23 107.5(4) . .
F7 P1 F23 46.2(4) . .
F22 P1 F23 60.3(4) . .
F9 P1 F23 110.4(4) . .
F19 P1 F23 47.9(3) . .
F6 P1 F23 79.5(4) . .
F17 P1 F23 100.6(4) . .
F12 F5 F15 33.6(11) . .
F12 F5 F24 152.9(13) . .
F15 F5 F24 139.6(12) . .
F12 F5 F28 27.7(8) . .
F15 F5 F28 17.2(8) . .
F24 F5 F28 133.7(8) . .
F12 F5 F13 113.8(12) . .
F15 F5 F13 139.8(12) . .
F24 F5 F13 52.3(5) . .
F28 F5 F13 122.6(8) . .
F12 F5 P1 82.5(10) . .
F15 F5 P1 82.9(9) . .
F24 F5 P1 70.6(5) . .
F28 F5 P1 68.2(5) . .
F13 F5 P1 65.5(4) . .
F25 F6 F22 117.1(11) . .
F25 F6 F9 44.5(7) . .
F22 F6 F9 136.6(10) . .
F25 F6 P1 74.3(8) . .
F22 F6 P1 70.4(6) . .
F9 F6 P1 66.6(5) . .
F8 F7 F11 148.1(12) . .
F8 F7 F23 57.7(9) . .
F11 F7 F23 124.8(8) . .
F8 F7 F27 37.5(9) . .
F11 F7 F27 115.8(10) . .
F23 F7 F27 90.4(8) . .
F8 F7 F14 139.8(9) . .
F11 F7 F14 11.6(5) . .
F23 F7 F14 115.0(6) . .
F27 F7 F14 112.6(8) . .
F8 F7 P1 74.8(6) . .
F11 F7 P1 77.9(6) . .
F23 F7 P1 68.1(4) . .
F27 F7 P1 68.1(4) . .
F14 F7 P1 66.9(4) . .
F7 F8 F27 106.3(15) . .
F7 F8 F23 82.5(10) . .
F27 F8 F23 146.6(9) . .
F7 F8 F22 142.3(9) . .
F27 F8 F22 66.5(9) . .
F23 F8 F22 86.6(8) . .
F7 F8 P1 75.5(6) . .
F27 F8 P1 79.0(6) . .
F23 F8 P1 72.1(5) . .
F22 F8 P1 66.8(4) . .
F7 F8 F11 17.0(7) . .
F27 F8 F11 93.4(10) . .
F23 F8 F11 87.2(7) . .
F22 F8 F11 127.0(6) . .
P1 F8 F11 61.3(3) . .
F25 F9 F13 94.0(11) . .
F25 F9 F10 129.8(12) . .
F13 F9 F10 41.7(7) . .
F25 F9 F6 37.7(7) . .
F13 F9 F6 123.7(8) . .
F10 F9 F6 138.8(8) . .
F25 F9 F21 23.9(7) . .
F13 F9 F21 109.7(7) . .
F10 F9 F21 133.4(7) . .
F6 F9 F21 15.1(5) . .
F25 F9 P1 73.0(6) . .
F13 F9 P1 72.3(5) . .
F10 F9 P1 71.5(5) . .
F6 F9 P1 67.5(4) . .
F21 F9 P1 63.6(4) . .
F25 F9 F16 114.3(8) . .
F13 F9 F16 109.8(8) . .
F10 F9 F16 74.9(7) . .
F6 F9 F16 81.3(6) . .
F21 F9 F16 91.5(5) . .
P1 F9 F16 59.3(3) . .
F13 F10 F9 67.2(11) . .
F13 F10 F24 70.9(11) . .
F9 F10 F24 126.1(8) . .
F13 F10 F20 135.5(8) . .
F9 F10 F20 106.1(8) . .
F24 F10 F20 81.8(7) . .
F13 F10 F18 106.2(10) . .
F9 F10 F18 126.7(6) . .
F24 F10 F18 41.4(6) . .
F20 F10 F18 40.6(5) . .
F13 F10 P1 76.7(6) . .
F9 F10 P1 68.9(4) . .
F24 F10 P1 69.8(4) . .
F20 F10 P1 60.9(3) . .
F18 F10 P1 58.5(3) . .
F13 F10 F16 124.2(10) . .
F9 F10 F16 67.8(7) . .
F24 F10 F16 114.2(7) . .
F20 F10 F16 40.3(5) . .
F18 F10 F16 76.9(5) . .
P1 F10 F16 57.3(3) . .
F13 F10 F25 50.3(9) . .
F9 F10 F25 22.3(5) . .
F24 F10 F25 103.9(6) . .
F20 F10 F25 107.3(5) . .
F18 F10 F25 112.8(4) . .
P1 F10 F25 55.0(3) . .
F16 F10 F25 76.5(5) . .
F14 F11 F7 147.7(15) . .
F14 F11 F17 15.6(11) . .
F7 F11 F17 132.3(9) . .
F14 F11 P1 80.0(11) . .
F7 F11 P1 69.1(6) . .
F17 F11 P1 66.7(5) . .
F14 F11 F8 136.7(13) . .
F7 F11 F8 14.9(6) . .
F17 F11 F8 122.7(7) . .
P1 F11 F8 56.7(3) . .
F5 F12 F28 129.5(15) . .
F5 F12 P1 74.1(9) . .
F28 F12 P1 76.2(8) . .
F5 F12 F13 46.8(9) . .
F28 F12 F13 132.5(10) . .
P1 F12 F13 56.7(3) . .
F10 F13 F9 71.2(12) . .
F10 F13 F24 71.6(10) . .
F9 F13 F24 129.6(9) . .
F10 F13 F5 120.3(10) . .
F9 F13 F5 122.1(7) . .
F24 F13 F5 55.9(6) . .
F10 F13 F25 105.3(12) . .
F9 F13 F25 38.1(6) . .
F24 F13 F25 130.5(6) . .
F5 F13 F25 90.4(6) . .
F10 F13 P1 76.0(7) . .
F9 F13 P1 69.2(5) . .
F24 F13 P1 69.7(5) . .
F5 F13 P1 61.6(4) . .
F25 F13 P1 62.0(4) . .
F10 F13 F12 128.1(8) . .
F9 F13 F12 105.5(6) . .
F24 F13 F12 73.5(6) . .
F5 F13 F12 19.4(5) . .
F25 F13 F12 71.4(5) . .
P1 F13 F12 56.4(3) . .
F11 F14 F17 152(2) . .
F11 F14 F18 139.3(15) . .
F17 F14 F18 13.2(9) . .
F11 F14 F7 20.8(11) . .
F17 F14 F7 131.8(12) . .
F18 F14 F7 118.7(7) . .
F11 F14 P1 81.8(12) . .
F17 F14 P1 74.3(9) . .
F18 F14 P1 61.9(4) . .
F7 F14 P1 62.1(4) . .
F28 F15 F5 144.8(15) . .
F28 F15 P1 76.9(9) . .
F5 F15 P1 72.3(8) . .
F19 F16 F26 38.0(10) . .
F19 F16 F20 70.1(12) . .
F26 F16 F20 103.4(9) . .
F19 F16 P1 77.3(9) . .
F26 F16 P1 73.6(6) . .
F20 F16 P1 67.3(5) . .
F19 F16 F9 135.3(11) . .
F26 F16 F9 117.3(8) . .
F20 F16 F9 92.9(7) . .
P1 F16 F9 58.1(4) . .
F19 F16 F23 43.4(9) . .
F26 F16 F23 15.5(6) . .
F20 F16 F23 98.3(6) . .
P1 F16 F23 58.5(3) . .
F9 F16 F23 103.5(5) . .
F19 F16 F10 119.7(12) . .
F26 F16 F10 131.1(8) . .
F20 F16 F10 57.4(6) . .
P1 F16 F10 57.6(3) . .
F9 F16 F10 37.2(4) . .
F23 F16 F10 116.1(5) . .
F14 F17 F18 155.0(16) . .
F14 F17 F11 12.1(9) . .
F18 F17 F11 143.2(13) . .
F14 F17 F24 132.4(11) . .
F18 F17 F24 40.7(8) . .
F11 F17 F24 128.1(7) . .
F14 F17 F20 120.7(12) . .
F18 F17 F20 38.6(9) . .
F11 F17 F20 109.0(8) . .
F24 F17 F20 70.0(5) . .
F14 F17 P1 81.9(10) . .
F18 F17 P1 74.5(8) . .
F11 F17 P1 71.7(5) . .
F24 F17 P1 63.7(4) . .
F20 F17 P1 59.7(4) . .
F17 F18 F24 111.9(11) . .
F17 F18 F20 115.7(12) . .
F24 F18 F20 110.7(10) . .
F17 F18 F14 11.8(8) . .
F24 F18 F14 110.8(7) . .
F20 F18 F14 106.6(7) . .
F17 F18 P1 78.2(7) . .
F24 F18 P1 74.2(6) . .
F20 F18 P1 69.8(6) . .
F14 F18 P1 67.2(4) . .
F17 F18 F10 137.4(9) . .
F24 F18 F10 47.8(6) . .
F20 F18 F10 63.1(7) . .
F14 F18 F10 127.5(6) . .
P1 F18 F10 61.0(4) . .
F26 F19 F16 99.5(17) . .
F26 F19 F20 150.1(14) . .
F16 F19 F20 77.4(12) . .
F26 F19 F23 27.6(9) . .
F16 F19 F23 117.3(13) . .
F20 F19 F23 128.8(8) . .
F26 F19 P1 81.5(10) . .
F16 F19 P1 80.2(10) . .
F20 F19 P1 68.7(6) . .
F23 F19 P1 66.6(5) . .
F18 F20 F19 131.8(7) . .
F18 F20 F16 140.9(9) . .
F19 F20 F16 32.6(6) . .
F18 F20 F10 76.3(8) . .
F19 F20 F10 110.3(8) . .
F16 F20 F10 82.4(8) . .
F18 F20 F17 25.7(5) . .
F19 F20 F17 108.2(6) . .
F16 F20 F17 128.3(6) . .
F10 F20 F17 94.1(7) . .
F18 F20 P1 70.2(5) . .
F19 F20 P1 71.0(5) . .
F16 F20 P1 71.1(5) . .
F10 F20 P1 64.0(4) . .
F17 F20 P1 61.6(4) . .
F18 F20 F26 123.3(6) . .
F19 F20 F26 10.2(5) . .
F16 F20 F26 33.5(5) . .
F10 F20 F26 104.2(6) . .
F17 F20 F26 101.1(4) . .
P1 F20 F26 60.9(3) . .
F18 F20 F24 34.4(6) . .
F19 F20 F24 129.4(7) . .
F16 F20 F24 116.0(8) . .
F10 F20 F24 42.0(5) . .
F17 F20 F24 53.8(5) . .
P1 F20 F24 58.8(3) . .
F26 F20 F24 119.4(5) . .
F22 F21 F25 142.1(13) . .
F22 F21 F9 125.3(9) . .
F25 F21 F9 26.1(7) . .
F22 F21 P1 71.3(7) . .
F25 F21 P1 70.8(7) . .
F9 F21 P1 60.0(4) . .
F22 F21 F27 34.2(8) . .
F25 F21 F27 117.8(10) . .
F9 F21 F27 116.3(6) . .
P1 F21 F27 56.9(3) . .
F21 F22 F6 26.2(8) . .
F21 F22 F27 123.7(12) . .
F6 F22 F27 136.6(10) . .
F21 F22 F8 145.5(11) . .
F6 F22 F8 134.3(8) . .
F27 F22 F8 39.5(6) . .
F21 F22 F25 19.0(7) . .
F6 F22 F25 26.5(6) . .
F27 F22 F25 112.2(8) . .
F8 F22 F25 126.7(7) . .
F21 F22 P1 79.8(7) . .
F6 F22 P1 72.3(6) . .
F27 F22 P1 70.5(5) . .
F8 F22 P1 66.2(5) . .
F25 F22 P1 60.8(4) . .
F21 F22 F23 124.6(8) . .
F6 F22 F23 100.7(7) . .
F27 F22 F23 79.7(7) . .
F8 F22 F23 41.7(5) . .
F25 F22 F23 110.2(5) . .
P1 F22 F23 60.7(4) . .
F26 F23 F8 143.0(11) . .
F26 F23 F7 127.8(11) . .
F8 F23 F7 39.8(7) . .
F26 F23 F19 18.4(7) . .
F8 F23 F19 133.4(9) . .
F7 F23 F19 109.9(8) . .
F26 F23 F22 102.4(8) . .
F8 F23 F22 51.7(6) . .
F7 F23 F22 85.9(6) . .
F19 F23 F22 107.6(6) . .
F26 F23 P1 75.1(7) . .
F8 F23 P1 68.7(6) . .
F7 F23 P1 65.7(5) . .
F19 F23 P1 65.5(4) . .
F22 F23 P1 59.0(4) . .
F26 F23 F16 16.9(6) . .
F8 F23 F16 126.1(7) . .
F7 F23 F16 116.7(7) . .
F19 F23 F16 19.3(5) . .
F22 F23 F16 89.7(5) . .
P1 F23 F16 58.6(3) . .
F18 F24 F13 121.7(10) . .
F18 F24 F10 90.9(9) . .
F13 F24 F10 37.5(6) . .
F18 F24 F5 116.8(7) . .
F13 F24 F5 71.7(7) . .
F10 F24 F5 104.7(8) . .
F18 F24 F17 27.4(5) . .
F13 F24 F17 127.9(8) . .
F10 F24 F17 109.8(8) . .
F5 F24 F17 92.2(5) . .
F18 F24 P1 67.3(5) . .
F13 F24 P1 67.7(5) . .
F10 F24 P1 67.4(5) . .
F5 F24 P1 64.0(5) . .
F17 F24 P1 60.8(4) . .
F18 F24 F20 34.9(6) . .
F13 F24 F20 88.2(7) . .
F10 F24 F20 56.1(6) . .
F5 F24 F20 118.8(6) . .
F17 F24 F20 56.2(5) . .
P1 F24 F20 54.9(3) . .
F6 F25 F21 34.0(8) . .
F6 F25 F9 97.8(12) . .
F21 F25 F9 130.0(13) . .
F6 F25 F13 134.0(10) . .
F21 F25 F13 144.8(10) . .
F9 F25 F13 47.9(8) . .
F6 F25 F22 36.4(7) . .
F21 F25 F22 19.0(7) . .
F9 F25 F22 119.2(9) . .
F13 F25 F22 126.0(7) . .
F6 F25 P1 77.7(8) . .
F21 F25 P1 80.2(7) . .
F9 F25 P1 74.7(7) . .
F13 F25 P1 65.2(4) . .
F22 F25 P1 61.2(4) . .
F6 F25 F10 111.3(9) . .
F21 F25 F10 133.3(9) . .
F9 F25 F10 27.9(8) . .
F13 F25 F10 24.4(5) . .
F22 F25 F10 115.6(6) . .
P1 F25 F10 57.1(3) . .
F19 F26 F23 134.0(15) . .
F19 F26 F16 42.5(10) . .
F23 F26 F16 147.7(12) . .
F19 F26 F20 19.7(10) . .
F23 F26 F20 120.3(10) . .
F16 F26 F20 43.2(7) . .
F19 F26 P1 78.1(11) . .
F23 F26 P1 74.8(7) . .
F16 F26 P1 73.5(7) . .
F20 F26 P1 58.4(4) . .
F8 F27 F22 74.0(10) . .
F8 F27 F28 131.8(10) . .
F22 F27 F28 108.4(8) . .
F8 F27 F7 36.2(9) . .
F22 F27 F7 102.4(8) . .
F28 F27 F7 101.5(8) . .
F8 F27 P1 71.0(6) . .
F22 F27 P1 65.7(4) . .
F28 F27 P1 67.3(4) . .
F7 F27 P1 63.7(4) . .
F8 F27 F21 90.9(9) . .
F22 F27 F21 22.2(5) . .
F28 F27 F21 86.5(6) . .
F7 F27 F21 111.1(6) . .
P1 F27 F21 57.3(3) . .
F15 F28 F12 30.1(10) . .
F15 F28 F27 148.6(11) . .
F12 F28 F27 136.0(11) . .
F15 F28 F5 18.0(7) . .
F12 F28 F5 22.9(8) . .
F27 F28 F5 132.9(7) . .
F15 F28 P1 79.6(8) . .
F12 F28 P1 76.0(7) . .
F27 F28 P1 69.2(5) . .
F5 F28 P1 64.1(4) . .
Cl2A C28A Cl1A 116.7(6) . .
Cl2A C28A H28A 108.1 . .
Cl1A C28A H28A 108.1 . .
Cl2A C28A H28B 108.1 . .
Cl1A C28A H28B 108.1 . .
H28A C28A H28B 107.3 . .
Cl1B C28B Cl2B 102.2(5) . .
Cl1B C28B H28C 111.3 . .
Cl2B C28B H28C 111.3 . .
Cl1B C28B H28D 111.3 . .
Cl2B C28B H28D 111.3 . .
H28C C28B H28D 109.2 . .
C29 Cl3 C29 67.9(5) . 2_755
Cl3 C29 Cl3 112.1(5) . 2_755
Cl3 C29 C29 62.7(4) . 2_755
Cl3 C29 C29 49.4(4) 2_755 2_755
Cl3 C29 H29A 109.2 . .
Cl3 C29 H29A 109.1 2_755 .
C29 C29 H29A 125.8 2_755 .
Cl3 C29 H29B 109.2 . .
Cl3 C29 H29B 109.2 2_755 .
C29 C29 H29B 125.8 2_755 .
H29A C29 H29B 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.000(2) .
Ir1 N1 2.016(2) .
Ir1 C10 2.020(3) .
Ir1 N3 2.026(2) .
Ir1 N6 2.153(2) .
Ir1 N5 2.161(2) .
C1 C2 1.398(3) .
C1 C6 1.405(4) .
C2 C3 1.371(4) .
C2 H2A 0.9300 .
C3 F1 1.353(3) .
C3 C4 1.354(5) .
C4 C5 1.379(3) .
C4 H4A 0.9300 .
C5 F2 1.344(3) .
C5 C6 1.398(4) .
C6 N2 1.420(3) .
C7 N2 1.341(3) .
C7 C8 1.347(3) .
C7 H7A 0.9300 .
C8 C9 1.386(4) .
C8 H8A 0.9300 .
C9 N1 1.335(3) .
C9 H9A 0.9300 .
C10 C15 1.386(4) .
C10 C11 1.413(4) .
C11 C12 1.374(5) .
C11 H11A 0.9300 .
C12 C13 1.361(5) .
C12 F3 1.374(3) .
C13 C14 1.351(4) .
C13 H13A 0.9300 .
C14 F4 1.357(3) .
C14 C15 1.380(4) .
C15 N4 1.406(3) .
C16 C17 1.348(5) .
C16 N4 1.373(4) .
C16 H16A 0.9300 .
C17 C18 1.380(5) .
C17 H17A 0.9300 .
C18 N3 1.344(3) .
C18 H18A 0.9300 .
C19 C20 1.359(5) .
C19 N5 1.366(3) .
C19 H19A 0.9300 .
C20 C21 1.373(5) .
C20 H20A 0.9300 .
C21 C22 1.384(4) .
C21 H21A 0.9300 .
C22 C23 1.371(5) .
C22 H22A 0.9300 .
C23 N5 1.342(3) .
C23 C24 1.448(4) .
C24 N6 1.340(4) .
C24 N7 1.345(3) .
C25 N7 1.325(4) .
C25 N8 1.361(4) .
C25 C27 1.478(4) .
C26 N8 1.436(4) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
N1 N2 1.363(3) .
N3 N4 1.358(3) .
N6 N8 1.350(3) .
P1 F5 1.556(7) .
P1 F20 1.562(7) .
P1 F18 1.565(7) .
P1 F8 1.566(6) .
P1 F25 1.567(7) .
P1 F7 1.571(6) .
P1 F22 1.572(7) .
P1 F9 1.580(7) .
P1 F19 1.585(7) .
P1 F6 1.590(8) .
P1 F17 1.590(8) .
P1 F23 1.600(7) .
F5 F12 0.643(10) .
F5 F15 0.684(8) .
F5 F24 1.232(9) .
F5 F28 1.279(9) .
F5 F13 1.412(10) .
F6 F25 0.763(11) .
F6 F22 1.013(8) .
F6 F9 1.236(10) .
F7 F8 0.804(12) .
F7 F11 0.917(13) .
F7 F23 1.245(12) .
F7 F27 1.307(11) .
F7 F14 1.383(12) .
F8 F27 0.828(12) .
F8 F23 1.061(10) .
F8 F22 1.252(11) .
F8 F11 1.656(12) .
F9 F25 0.874(10) .
F9 F13 1.052(13) .
F9 F10 1.080(12) .
F9 F21 1.521(9) .
F9 F16 1.654(11) .
F10 F13 0.759(11) .
F10 F24 1.182(12) .
F10 F20 1.465(11) .
F10 F18 1.597(11) .
F10 F16 1.725(12) .
F10 F25 1.772(11) .
F11 F14 0.518(10) .
F11 F17 1.151(8) .
F12 F28 0.769(9) .
F12 F13 1.772(9) .
F13 F24 1.177(12) .
F13 F25 1.414(12) .
F14 F17 0.667(8) .
F14 F18 1.378(8) .
F15 F28 0.657(10) .
F16 F19 0.621(10) .
F16 F26 0.907(9) .
F16 F20 1.125(12) .
F16 F23 1.671(8) .
F17 F18 0.745(9) .
F17 F24 1.501(10) .
F17 F20 1.545(11) .
F18 F24 1.055(11) .
F18 F20 1.069(13) .
F19 F26 0.566(11) .
F19 F20 1.084(11) .
F19 F23 1.292(9) .
F20 F26 1.600(11) .
F20 F24 1.747(12) .
F21 F22 0.804(10) .
F21 F25 0.804(9) .
F21 F27 1.772(11) .
F22 F27 1.195(12) .
F22 F25 1.520(9) .
F22 F23 1.593(11) .
F23 F26 0.833(8) .
F27 F28 1.197(12) .
C28A Cl2A 1.705(11) .
C28A Cl1A 1.799(8) .
C28A H28A 0.9700 .
C28A H28B 0.9700 .
C28B Cl1B 1.776(9) .
C28B Cl2B 1.800(12) .
C28B H28C 0.9700 .
C28B H28D 0.9700 .
Cl3 C29 1.647(9) .
Cl3 C29 1.930(10) 2_755
C29 Cl3 1.930(10) 2_755
C29 C29 2.01(2) 2_755
C29 H29A 0.9900 .
C29 H29B 0.9900 .
