#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:11:46 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258829 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/54/7705443.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_7705443
loop_
_publ_author_name
'Mei, Qunying'
'Sheng, Ren'
'Cheng, Wei'
'Zhang, Jie'
'Wang, Ping'
'Mei, Qunbo'
'Chen, Ping'
'Tong, Bihai'
_publ_section_title
;
 High stability and luminance efficiency
 thieno[2,3-d]pyridazine-based iridium complexes and their
 applications in high-performance yellow OLEDs.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13797
_journal_page_last               13804
_journal_paper_doi               10.1039/d0dt02886j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C46 H22 F12 Ir N5 O2 S2, 2.5(C H2 Cl2), 0.5(O)'
_chemical_formula_sum            'C48.5 H27 Cl5 F12 Ir N5 O2.5 S2'
_chemical_formula_weight         1381.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-12-25 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                95.291(3)
_cell_angle_beta                 103.753(3)
_cell_angle_gamma                103.358(3)
_cell_formula_units_Z            2
_cell_length_a                   13.0584(13)
_cell_length_b                   14.2394(14)
_cell_length_c                   14.9471(15)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      54.361
_cell_measurement_theta_min      3.140
_cell_volume                     2594.6(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71090
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.590
_diffrn_reflns_theta_min         2.680
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1195 before and 0.0799 after correction. The Ratio of minimum to maximum transmission is 0.5670. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             1350
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         9605
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0478P)²+5.8779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9457
_reflns_number_total             9605
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02886j2.cif
_cod_data_source_block           20190111zh_anhui_gd32_0m
_cod_depositor_comments          'Adding full bibliography for 7705443.cif.'
_cod_original_cell_volume        2594.6(4)
_cod_original_formula_sum        'C48.50 H27 Cl5 F12 Ir N5 O2.50 S2'
_cod_database_code               7705443
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl5-C49 = C49-Cl6
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3A) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl4A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C10A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C48, Cl3, Cl4, Cl4A, Cl3A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, Cl1, Cl2, Cl2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl5, C49, Cl6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1, F2, F3, C18, F1A, F3A, F2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H48C)=Sof(H48D)=Sof(Cl4A)=Sof(Cl3A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(H48A)=Sof(H48B)=FVAR(1)
 Sof(H47C)=Sof(H47D)=Sof(Cl2A)=1-FVAR(2)
 Sof(Cl2)=Sof(H47A)=Sof(H47B)=FVAR(2)
 Sof(H9B)=Sof(S1A)=Sof(C10A)=Sof(H10A)=1-FVAR(3)
 Sof(S1)=Sof(H9A)=Sof(C10)=Sof(H10)=FVAR(3)
 Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(S2A)=1-FVAR(4)
 Sof(S2)=Sof(H30)=Sof(C31)=Sof(H31)=FVAR(4)
 Sof(F1A)=Sof(F3A)=Sof(F2A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Fixed Sof: Cl5(0.5) Cl6(0.5) O3(0.5) C49(0.5) H49A(0.5) H49B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C47(H47C,H47D), C48(H48A,H48B), C48(H48C,H48D), C49(H49A,H49B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9A), C9(H9B), C10(H10), C15(H15),
 C16(H16), C19(H19), C21(H21), C24(H24), C25(H25), C26(H26), C30(H30),
 C30(H30A), C31(H31), C35(H35), C36(H36), C39(H39), C41(H41), C44(H44),
 C45(H45), C46(H46), C10A(H10A), C31A(H31A)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.14975(2) 0.77320(2) 0.27648(2) 0.03022(7) Uani 1 1 d . . . . .
S1 S -0.1427(2) 0.3593(3) 0.0350(2) 0.0404(6) Uani 0.740(8) 1 d . . P A 1
S2 S 0.3179(5) 0.9961(3) 0.6408(3) 0.0506(11) Uani 0.546(8) 1 d . . P B 1
F1 F -0.3026(11) 0.8739(10) 0.0108(9) 0.086(3) Uani 0.57(3) 1 d . U P C 1
F2 F -0.3389(13) 0.9126(16) 0.1348(10) 0.113(6) Uani 0.57(3) 1 d . U P C 1
F3 F -0.3873(8) 0.7663(7) 0.0679(13) 0.089(4) Uani 0.57(3) 1 d . U P C 1
F4 F 0.0660(3) 0.0930(3) 0.0549(3) 0.0898(12) Uani 1 1 d . . . . .
F5 F -0.0066(3) 0.1202(2) 0.1640(3) 0.0833(11) Uani 1 1 d . . . . .
F6 F 0.1521(3) 0.0954(2) 0.1957(3) 0.1015(15) Uani 1 1 d . . . . .
F7 F 0.1084(4) 0.7499(3) 0.7285(2) 0.0969(14) Uani 1 1 d . . . . .
F8 F -0.0010(5) 0.6144(4) 0.6655(3) 0.140(2) Uani 1 1 d . . . . .
F9 F 0.1631(7) 0.6272(6) 0.7013(4) 0.169(3) Uani 1 1 d . . . . .
F10 F 0.6594(3) 1.1419(4) 0.1932(3) 0.1028(15) Uani 1 1 d . . . . .
F11 F 0.5677(5) 1.2153(3) 0.1065(3) 0.1079(16) Uani 1 1 d . . . . .
F12 F 0.5054(4) 1.0687(4) 0.1093(4) 0.123(2) Uani 1 1 d . . . . .
O1 O 0.3023(2) 0.7355(2) 0.29422(19) 0.0365(6) Uani 1 1 d . . . . .
O2 O 0.4235(3) 0.7160(3) 0.2153(3) 0.0568(9) Uani 1 1 d . . . . .
N1 N 0.2051(3) 0.8242(2) 0.1623(2) 0.0317(7) Uani 1 1 d . . . . .
N2 N 0.0616(3) 0.6442(2) 0.1967(2) 0.0301(6) Uani 1 1 d . . . . .
N3 N 0.1106(3) 0.5713(2) 0.1945(2) 0.0304(6) Uani 1 1 d . . . . .
N4 N 0.2358(3) 0.8969(2) 0.3676(2) 0.0330(7) Uani 1 1 d . . . . .
N5 N 0.2907(3) 0.9723(2) 0.3352(2) 0.0338(7) Uani 1 1 d . . . . .
C1 C 0.3464(3) 0.7461(3) 0.2266(3) 0.0372(9) Uani 1 1 d . . . . .
C2 C 0.2991(3) 0.8061(3) 0.1558(3) 0.0335(8) Uani 1 1 d . . . . .
C3 C 0.1597(3) 0.8773(3) 0.1028(3) 0.0365(8) Uani 1 1 d . . . . .
H3 H 0.093813 0.889523 0.106605 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2072(4) 0.9143(3) 0.0363(3) 0.0442(10) Uani 1 1 d . . . . .
H4 H 0.174406 0.951807 -0.003517 0.053 Uiso 1 1 calc R . . . .
C5 C 0.3038(4) 0.8953(3) 0.0294(3) 0.0461(10) Uani 1 1 d . . . . .
H5 H 0.337258 0.919415 -0.015217 0.055 Uiso 1 1 calc R . . . .
C6 C 0.3502(4) 0.8398(3) 0.0898(3) 0.0414(9) Uani 1 1 d . . . . .
H6 H 0.415121 0.825295 0.086070 0.050 Uiso 1 1 calc R . . . .
C7 C 0.0549(3) 0.4840(3) 0.1472(3) 0.0299(7) Uani 1 1 d . . . . .
C8 C -0.0561(3) 0.4668(3) 0.1000(3) 0.0305(7) Uani 1 1 d . . . . .
C9 C -0.2461(4) 0.4102(4) 0.0131(4) 0.0558(13) Uani 1 1 d . . . . .
H9A H -0.315729 0.375566 -0.022203 0.067 Uiso 0.740(8) 1 calc R . P A 1
H9B H -0.309381 0.367001 -0.025309 0.067 Uiso 0.260(8) 1 calc R . P A 2
C10 C -0.2227(16) 0.5044(15) 0.0496(16) 0.040(4) Uani 0.740(8) 1 d . . P A 1
H10 H -0.273178 0.541519 0.041257 0.048 Uiso 0.740(8) 1 calc R . P A 1
C11 C -0.1074(3) 0.5430(3) 0.1048(3) 0.0327(8) Uani 1 1 d . . . . .
C12 C -0.0445(3) 0.6351(3) 0.1542(3) 0.0312(8) Uani 1 1 d . . . . .
C13 C -0.0764(3) 0.7266(3) 0.1711(3) 0.0342(8) Uani 1 1 d . . . . .
C14 C 0.0054(3) 0.8013(3) 0.2358(3) 0.0346(8) Uani 1 1 d . . . . .
C15 C -0.0205(4) 0.8905(3) 0.2561(3) 0.0434(10) Uani 1 1 d . . . . .
H15 H 0.030592 0.940606 0.299574 0.052 Uiso 1 1 calc R . . . .
C16 C -0.1206(4) 0.9045(3) 0.2126(4) 0.0483(11) Uani 1 1 d . . . . .
H16 H -0.136347 0.963450 0.227594 0.058 Uiso 1 1 calc R . . . .
C17 C -0.1977(4) 0.8312(3) 0.1466(3) 0.0445(10) Uani 1 1 d . . . . .
C18 C -0.3023(4) 0.8479(4) 0.0950(4) 0.0559(12) Uani 1 1 d . U . . .
C19 C -0.1752(3) 0.7422(3) 0.1252(3) 0.0400(9) Uani 1 1 d . . . . .
H19 H -0.226185 0.693393 0.080381 0.048 Uiso 1 1 calc R . . . .
C20 C 0.1202(3) 0.4106(3) 0.1509(3) 0.0328(8) Uani 1 1 d . . . . .
C21 C 0.0735(3) 0.3110(3) 0.1439(3) 0.0349(8) Uani 1 1 d . . . . .
H21 H -0.001394 0.287766 0.134960 0.042 Uiso 1 1 calc R . . . .
C22 C 0.1390(4) 0.2463(3) 0.1503(3) 0.0424(10) Uani 1 1 d . . . . .
C23 C 0.0882(4) 0.1397(3) 0.1426(4) 0.0593(14) Uani 1 1 d . . . . .
C24 C 0.2499(4) 0.2781(4) 0.1640(4) 0.0521(11) Uani 1 1 d . . . . .
H24 H 0.292589 0.233914 0.167579 0.063 Uiso 1 1 calc R . . . .
C25 C 0.2969(4) 0.3773(4) 0.1723(5) 0.0604(14) Uani 1 1 d . . . . .
H25 H 0.372159 0.399768 0.182557 0.072 Uiso 1 1 calc R . . . .
C26 C 0.2335(4) 0.4436(3) 0.1656(4) 0.0470(11) Uani 1 1 d . . . . .
H26 H 0.266189 0.509894 0.170918 0.056 Uiso 1 1 calc R . . . .
C27 C 0.3549(3) 1.0501(3) 0.3945(3) 0.0355(8) Uani 1 1 d . . . . .
C28 C 0.3666(3) 1.0553(3) 0.4914(3) 0.0392(9) Uani 1 1 d . . . . .
C29 C 0.3060(4) 0.9776(3) 0.5235(3) 0.0395(9) Uani 1 1 d . . . . .
C30 C 0.4083(5) 1.0978(4) 0.6559(4) 0.0686(16) Uani 1 1 d . . . . .
H30 H 0.444633 1.133825 0.714631 0.082 Uiso 0.546(8) 1 calc R . P B 1
H30A H 0.427109 1.126610 0.718007 0.082 Uiso 0.454(8) 1 calc R . P B 2
C31 C 0.4283(16) 1.1278(14) 0.5750(16) 0.040(4) Uani 0.546(8) 1 d . . P B 1
H31 H 0.475392 1.187182 0.573329 0.048 Uiso 0.546(8) 1 calc R . P B 1
C32 C 0.2407(3) 0.8952(3) 0.4586(3) 0.0356(8) Uani 1 1 d . . . . .
C33 C 0.1743(4) 0.8037(3) 0.4757(3) 0.0392(9) Uani 1 1 d . . . . .
C34 C 0.1170(4) 0.7347(3) 0.3938(3) 0.0396(9) Uani 1 1 d . . . . .
C35 C 0.0442(4) 0.6497(3) 0.4041(4) 0.0512(11) Uani 1 1 d . . . . .
H35 H 0.003044 0.604684 0.351551 0.061 Uiso 1 1 calc R . . . .
C36 C 0.0324(5) 0.6316(4) 0.4907(4) 0.0596(13) Uani 1 1 d . . . . .
H36 H -0.017984 0.575653 0.495730 0.072 Uiso 1 1 calc R . . . .
C37 C 0.0961(5) 0.6972(4) 0.5711(4) 0.0594(13) Uani 1 1 d . . . . .
C38 C 0.0904(7) 0.6724(5) 0.6656(5) 0.083(2) Uani 1 1 d . . . . .
C39 C 0.1660(5) 0.7836(4) 0.5631(3) 0.0534(12) Uani 1 1 d . . . . .
H39 H 0.207133 0.827902 0.616135 0.064 Uiso 1 1 calc R . . . .
C40 C 0.4141(3) 1.1294(3) 0.3523(3) 0.0383(9) Uani 1 1 d . . . . .
C41 C 0.4536(3) 1.1046(3) 0.2772(3) 0.0398(9) Uani 1 1 d . . . . .
H41 H 0.440182 1.039365 0.252024 0.048 Uiso 1 1 calc R . . . .
C42 C 0.5127(3) 1.1772(3) 0.2402(3) 0.0430(10) Uani 1 1 d . . . . .
C43 C 0.5602(4) 1.1512(4) 0.1636(3) 0.0501(11) Uani 1 1 d . . . . .
C44 C 0.5325(4) 1.2751(3) 0.2769(4) 0.0502(11) Uani 1 1 d . . . . .
H44 H 0.573823 1.323643 0.252777 0.060 Uiso 1 1 calc R . . . .
C45 C 0.4904(4) 1.2993(3) 0.3488(4) 0.0528(12) Uani 1 1 d . . . . .
H45 H 0.501176 1.364746 0.372037 0.063 Uiso 1 1 calc R . . . .
C46 C 0.4321(4) 1.2274(3) 0.3874(3) 0.0459(10) Uani 1 1 d . . . . .
H46 H 0.404860 1.244744 0.436863 0.055 Uiso 1 1 calc R . . . .
Cl1 Cl 0.44135(17) 0.56709(15) 0.40645(13) 0.0900(5) Uani 1 1 d . U . . .
Cl2 Cl 0.2630(5) 0.5287(11) 0.5047(4) 0.135(4) Uani 0.459(19) 1 d . U P D 1
C47 C 0.3077(7) 0.5698(6) 0.4100(5) 0.093(2) Uani 1 1 d . U . . .
H47A H 0.302531 0.636626 0.409043 0.112 Uiso 0.459(19) 1 calc R . P D 1
H47B H 0.257179 0.530769 0.353289 0.112 Uiso 0.459(19) 1 calc R . P D 1
H47C H 0.309884 0.625679 0.453510 0.112 Uiso 0.541(19) 1 calc R . P D 2
H47D H 0.264501 0.574293 0.348811 0.112 Uiso 0.541(19) 1 calc R . P D 2
Cl3 Cl -0.3249(5) 0.5412(3) 0.2806(4) 0.144(2) Uani 0.716(10) 1 d . U P E 1
Cl4 Cl -0.4755(3) 0.5458(3) 0.1074(4) 0.1003(13) Uani 0.716(10) 1 d . U P E 1
C48 C -0.4042(7) 0.6085(7) 0.2264(7) 0.102(2) Uani 1 1 d . U . . .
H48A H -0.359445 0.672534 0.224495 0.122 Uiso 0.716(10) 1 calc R . P E 1
H48B H -0.456973 0.616988 0.260346 0.122 Uiso 0.716(10) 1 calc R . P E 1
H48C H -0.456155 0.604111 0.263642 0.122 Uiso 0.284(10) 1 calc R . P E 2
H48D H -0.404781 0.665749 0.195985 0.122 Uiso 0.284(10) 1 calc R . P E 2
Cl5 Cl 0.1419(4) 0.1803(4) 0.4177(4) 0.1155(15) Uani 0.5 1 d D U P F 1
Cl6 Cl 0.0240(7) 0.0364(4) 0.4998(6) 0.149(2) Uani 0.5 1 d D U P F 1
O3 O 0.1943(12) 0.1995(7) 0.5979(6) 0.114(4) Uani 0.5 1 d . . P G 2
C49 C 0.1100(13) 0.1564(12) 0.5226(10) 0.122(7) Uani 0.5 1 d D U P F 1
H49A H 0.072850 0.202811 0.542556 0.147 Uiso 0.5 1 calc R . P F 1
H49B H 0.175990 0.161462 0.571247 0.147 Uiso 0.5 1 calc R . P F 1
Cl4A Cl -0.4369(15) 0.5266(11) 0.1594(14) 0.145(6) Uani 0.284(10) 1 d . U P E 2
Cl3A Cl -0.2624(10) 0.6240(17) 0.3062(10) 0.168(7) Uani 0.284(10) 1 d . U P E 2
Cl2A Cl 0.2548(7) 0.4677(13) 0.4441(19) 0.237(11) Uani 0.541(19) 1 d . U P D 2
S1A S -0.2410(13) 0.5181(12) 0.0531(14) 0.050(3) Uani 0.260(8) 1 d . . P A 2
C10A C -0.140(4) 0.383(3) 0.042(3) 0.061(17) Uani 0.260(8) 1 d . U P A 2
H10A H -0.129867 0.322417 0.025986 0.074 Uiso 0.260(8) 1 calc R . P A 2
C31A C 0.342(3) 1.007(2) 0.623(2) 0.082(12) Uani 0.454(8) 1 d . . P B 2
H31A H 0.319817 0.965019 0.662938 0.099 Uiso 0.454(8) 1 calc R . P B 2
S2A S 0.4520(6) 1.1510(5) 0.5756(5) 0.0512(17) Uani 0.454(8) 1 d . . P B 2
F1A F -0.321(2) 0.826(3) 0.0119(13) 0.148(11) Uani 0.43(3) 1 d . U P C 2
F3A F -0.3781(15) 0.809(2) 0.130(3) 0.126(10) Uani 0.43(3) 1 d . U P C 2
F2A F -0.2991(16) 0.9407(9) 0.1130(18) 0.104(6) Uani 0.43(3) 1 d . U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.4392 5.4712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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 Ir1 O1 77.16(11) . . ?
N2 Ir1 O1 93.93(11) . . ?
N2 Ir1 N1 91.36(12) . . ?
N2 Ir1 N4 174.45(12) . . ?
N4 Ir1 O1 86.18(12) . . ?
N4 Ir1 N1 94.08(12) . . ?
C14 Ir1 O1 169.68(14) . . ?
C14 Ir1 N1 94.65(14) . . ?
C14 Ir1 N2 79.85(14) . . ?
C14 Ir1 N4 100.81(15) . . ?
C14 Ir1 C34 90.73(17) . . ?
C34 Ir1 O1 98.02(15) . . ?
C34 Ir1 N1 172.59(15) . . ?
C34 Ir1 N2 94.61(15) . . ?
C34 Ir1 N4 79.88(15) . . ?
C9 S1 C8 91.3(3) . . ?
C30 S2 C29 92.0(4) . . ?
C1 O1 Ir1 115.6(2) . . ?
C2 N1 Ir1 114.6(3) . . ?
C2 N1 C3 118.6(3) . . ?
C3 N1 Ir1 126.6(3) . . ?
N3 N2 Ir1 117.6(2) . . ?
N3 N2 C12 124.3(3) . . ?
C12 N2 Ir1 117.9(2) . . ?
C7 N3 N2 120.0(3) . . ?
N5 N4 Ir1 118.6(2) . . ?
N5 N4 C32 123.9(3) . . ?
C32 N4 Ir1 117.4(3) . . ?
C27 N5 N4 119.5(3) . . ?
O1 C1 C2 115.5(3) . . ?
O2 C1 O1 126.6(4) . . ?
O2 C1 C2 117.8(4) . . ?
N1 C2 C1 115.5(3) . . ?
N1 C2 C6 122.1(4) . . ?
C6 C2 C1 122.3(4) . . ?
N1 C3 H3 118.9 . . ?
N1 C3 C4 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(4) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.8(4) . . ?
C6 C5 H5 120.6 . . ?
C2 C6 H6 120.5 . . ?
C5 C6 C2 119.1(4) . . ?
C5 C6 H6 120.5 . . ?
N3 C7 C8 120.3(3) . . ?
N3 C7 C20 113.9(3) . . ?
C8 C7 C20 125.8(3) . . ?
C7 C8 S1 127.5(3) . . ?
C7 C8 C10A 135.3(18) . . ?
C11 C8 S1 113.2(3) . . ?
C11 C8 C7 119.2(3) . . ?
C11 C8 C10A 105.5(18) . . ?
S1 C9 H9A 122.3 . . ?
C10 C9 S1 115.5(9) . . ?
C10 C9 H9A 122.3 . . ?
S1A C9 H9B 123.0 . . ?
C10A C9 H9B 123.0 . . ?
C10A C9 S1A 114.1(16) . . ?
C9 C10 H10 123.7 . . ?
C9 C10 C11 112.5(12) . . ?
C11 C10 H10 123.7 . . ?
C8 C11 C10 107.5(8) . . ?
C8 C11 C12 118.6(3) . . ?
C8 C11 S1A 117.9(6) . . ?
C12 C11 C10 133.9(8) . . ?
C12 C11 S1A 123.5(6) . . ?
N2 C12 C11 117.6(3) . . ?
N2 C12 C13 112.2(3) . . ?
C11 C12 C13 130.2(4) . . ?
C14 C13 C12 114.2(3) . . ?
C19 C13 C12 124.2(4) . . ?
C19 C13 C14 121.5(4) . . ?
C13 C14 Ir1 115.4(3) . . ?
C15 C14 Ir1 127.2(3) . . ?
C15 C14 C13 117.0(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 C19 119.9(4) . . ?
C19 C17 C18 119.1(5) . . ?
F1 C18 F3 98.7(9) . . ?
F1 C18 C17 114.5(7) . . ?
F2 C18 F1 104.0(9) . . ?
F2 C18 F3 105.4(8) . . ?
F2 C18 C17 117.5(8) . . ?
F3 C18 C17 114.5(5) . . ?
F1A C18 C17 113.1(9) . . ?
F1A C18 F3A 115.1(16) . . ?
F1A C18 F2A 107.8(16) . . ?
F3A C18 C17 109.8(9) . . ?
F3A C18 F2A 100.9(12) . . ?
F2A C18 C17 109.3(9) . . ?
C13 C19 C17 119.8(4) . . ?
C13 C19 H19 120.1 . . ?
C17 C19 H19 120.1 . . ?
C21 C20 C7 122.6(4) . . ?
C21 C20 C26 118.7(4) . . ?
C26 C20 C7 118.7(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.5(4) . . ?
C24 C22 C21 121.6(4) . . ?
C24 C22 C23 118.9(4) . . ?
F4 C23 C22 111.7(5) . . ?
F5 C23 F4 105.0(4) . . ?
F5 C23 C22 113.5(4) . . ?
F6 C23 F4 105.9(4) . . ?
F6 C23 F5 107.3(5) . . ?
F6 C23 C22 112.7(4) . . ?
C22 C24 H24 120.6 . . ?
C22 C24 C25 118.8(4) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C20 C26 H26 120.0 . . ?
C25 C26 C20 120.1(4) . . ?
C25 C26 H26 120.0 . . ?
N5 C27 C28 121.1(4) . . ?
N5 C27 C40 115.7(4) . . ?
C28 C27 C40 123.2(4) . . ?
C27 C28 C31 135.6(9) . . ?
C27 C28 S2A 125.1(4) . . ?
C29 C28 C27 118.6(4) . . ?
C29 C28 C31 105.8(8) . . ?
C29 C28 S2A 116.4(4) . . ?
C28 C29 S2 114.5(4) . . ?
C28 C29 C32 118.6(4) . . ?
C28 C29 C31A 102.6(12) . . ?
C32 C29 S2 126.8(4) . . ?
C32 C29 C31A 138.5(12) . . ?
S2 C30 H30 122.6 . . ?
C31 C30 S2 114.8(8) . . ?
C31 C30 H30 122.6 . . ?
C31A C30 H30A 123.6 . . ?
C31A C30 S2A 112.8(12) . . ?
S2A C30 H30A 123.6 . . ?
C28 C31 H31 123.7 . . ?
C30 C31 C28 112.6(11) . . ?
C30 C31 H31 123.7 . . ?
N4 C32 C29 118.3(4) . . ?
N4 C32 C33 113.1(3) . . ?
C29 C32 C33 128.6(4) . . ?
C34 C33 C32 114.4(4) . . ?
C39 C33 C32 124.4(4) . . ?
C39 C33 C34 121.2(4) . . ?
C33 C34 Ir1 114.9(3) . . ?
C35 C34 Ir1 127.8(3) . . ?
C35 C34 C33 117.3(4) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C38 119.9(5) . . ?
C39 C37 C36 119.9(5) . . ?
C39 C37 C38 120.2(5) . . ?
F7 C38 C37 113.3(5) . . ?
F8 C38 F7 107.4(6) . . ?
F8 C38 F9 104.0(7) . . ?
F8 C38 C37 113.7(6) . . ?
F9 C38 F7 104.5(7) . . ?
F9 C38 C37 113.1(6) . . ?
C33 C39 H39 120.1 . . ?
C37 C39 C33 119.8(5) . . ?
C37 C39 H39 120.1 . . ?
C41 C40 C27 119.2(4) . . ?
C46 C40 C27 121.4(4) . . ?
C46 C40 C41 119.3(4) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(4) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 C44 120.6(4) . . ?
C44 C42 C43 119.2(4) . . ?
F10 C43 F11 104.8(5) . . ?
F10 C43 C42 113.2(4) . . ?
F11 C43 C42 114.3(5) . . ?
F12 C43 F10 104.8(5) . . ?
F12 C43 F11 104.3(5) . . ?
F12 C43 C42 114.4(4) . . ?
C42 C44 H44 120.3 . . ?
C45 C44 C42 119.4(4) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(4) . . ?
C46 C45 H45 119.6 . . ?
C40 C46 H46 120.0 . . ?
C45 C46 C40 120.1(5) . . ?
C45 C46 H46 120.0 . . ?
Cl1 C47 H47A 107.9 . . ?
Cl1 C47 H47B 107.9 . . ?
Cl1 C47 H47C 110.4 . . ?
Cl1 C47 H47D 110.4 . . ?
Cl2 C47 Cl1 117.5(5) . . ?
Cl2 C47 H47A 107.9 . . ?
Cl2 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
H47C C47 H47D 108.6 . . ?
Cl2A C47 Cl1 106.5(6) . . ?
Cl2A C47 H47C 110.4 . . ?
Cl2A C47 H47D 110.4 . . ?
Cl3 C48 Cl4 109.2(5) . . ?
Cl3 C48 H48A 109.8 . . ?
Cl3 C48 H48B 109.8 . . ?
Cl4 C48 H48A 109.8 . . ?
Cl4 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
H48C C48 H48D 107.8 . . ?
Cl4A C48 H48C 109.0 . . ?
Cl4A C48 H48D 109.0 . . ?
Cl4A C48 Cl3A 112.8(11) . . ?
Cl3A C48 H48C 109.0 . . ?
Cl3A C48 H48D 109.0 . . ?
Cl6 Cl6 C49 169.0(12) 2_556 . ?
Cl5 C49 Cl6 106.5(9) . . ?
Cl5 C49 H49A 110.4 . . ?
Cl5 C49 H49B 110.4 . . ?
Cl6 C49 H49A 110.4 . . ?
Cl6 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C9 S1A C11 92.3(8) . . ?
C8 C10A C9 110(3) . . ?
C8 C10A H10A 125.0 . . ?
C9 C10A H10A 125.0 . . ?
C29 C31A H31A 121.3 . . ?
C30 C31A C29 117.5(19) . . ?
C30 C31A H31A 121.3 . . ?
C30 S2A C28 90.1(4) . . ?
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
Ir1 O1 2.144(3) . ?
Ir1 N1 2.130(3) . ?
Ir1 N2 2.022(3) . ?
Ir1 N4 2.034(3) . ?
Ir1 C14 1.982(4) . ?
Ir1 C34 1.997(4) . ?
S1 C8 1.724(5) . ?
S1 C9 1.656(6) . ?
S2 C29 1.713(6) . ?
S2 C30 1.601(8) . ?
F1 C18 1.343(12) . ?
F2 C18 1.293(11) . ?
F3 C18 1.360(9) . ?
F4 C23 1.347(7) . ?
F5 C23 1.326(7) . ?
F6 C23 1.321(6) . ?
F7 C38 1.318(8) . ?
F8 C38 1.285(9) . ?
F9 C38 1.306(10) . ?
F10 C43 1.308(6) . ?
F11 C43 1.309(6) . ?
F12 C43 1.308(6) . ?
O1 C1 1.281(5) . ?
O2 C1 1.222(5) . ?
N1 C2 1.334(5) . ?
N1 C3 1.340(5) . ?
N2 N3 1.342(4) . ?
N2 C12 1.351(5) . ?
N3 C7 1.323(5) . ?
N4 N5 1.345(5) . ?
N4 C32 1.348(5) . ?
N5 C27 1.323(5) . ?
C1 C2 1.526(6) . ?
C2 C6 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(5) . ?
C7 C20 1.490(5) . ?
C8 C11 1.405(5) . ?
C8 C10A 1.46(4) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C9 C10 1.34(2) . ?
C9 S1A 1.578(16) . ?
C9 C10A 1.49(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.48(2) . ?
C11 C12 1.406(5) . ?
C11 S1A 1.670(16) . ?
C12 C13 1.475(5) . ?
C13 C14 1.415(6) . ?
C13 C19 1.386(6) . ?
C14 C15 1.414(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(7) . ?
C17 C18 1.484(7) . ?
C17 C19 1.392(6) . ?
C18 F1A 1.202(18) . ?
C18 F3A 1.267(12) . ?
C18 F2A 1.314(15) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(5) . ?
C20 C26 1.401(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(6) . ?
C22 C23 1.491(6) . ?
C22 C24 1.372(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(6) . ?
C27 C40 1.493(6) . ?
C28 C29 1.398(6) . ?
C28 C31 1.47(2) . ?
C28 S2A 1.732(8) . ?
C29 C32 1.407(6) . ?
C29 C31A 1.44(3) . ?
C30 H30 0.9300 . ?
C30 H30A 0.9300 . ?
C30 C31 1.38(2) . ?
C30 C31A 1.35(3) . ?
C30 S2A 1.623(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.470(6) . ?
C33 C34 1.423(6) . ?
C33 C39 1.386(6) . ?
C34 C35 1.401(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.403(8) . ?
C37 C38 1.502(7) . ?
C37 C39 1.386(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.391(6) . ?
C40 C46 1.390(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(6) . ?
C42 C43 1.482(7) . ?
C42 C44 1.391(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(7) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(7) . ?
C46 H46 0.9300 . ?
Cl1 C47 1.768(8) . ?
Cl2 C47 1.753(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 Cl2A 1.640(10) . ?
Cl3 C48 1.687(9) . ?
Cl4 C48 1.832(11) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 0.9700 . ?
C48 H48D 0.9700 . ?
C48 Cl4A 1.376(16) . ?
C48 Cl3A 1.901(15) . ?
Cl5 C49 1.758(14) . ?
Cl6 Cl6 1.081(13) 2_556 ?
Cl6 C49 1.767(15) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C10A H10A 0.9300 . ?
C31A H31A 0.9300 . ?
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
Ir1 O1 C1 O2 -168.4(4) . . . . ?
Ir1 O1 C1 C2 14.2(4) . . . . ?
Ir1 N1 C2 C1 4.1(4) . . . . ?
Ir1 N1 C2 C6 -175.6(3) . . . . ?
Ir1 N1 C3 C4 173.9(3) . . . . ?
Ir1 N2 N3 C7 176.6(3) . . . . ?
Ir1 N2 C12 C11 -175.1(3) . . . . ?
Ir1 N2 C12 C13 2.8(4) . . . . ?
Ir1 N4 N5 C27 -174.1(3) . . . . ?
Ir1 N4 C32 C29 175.7(3) . . . . ?
Ir1 N4 C32 C33 -4.4(5) . . . . ?
Ir1 C14 C15 C16 170.7(3) . . . . ?
Ir1 C34 C35 C36 178.1(4) . . . . ?
S1 C8 C11 C10 -0.6(10) . . . . ?
S1 C8 C11 C12 -178.5(3) . . . . ?
S1 C9 C10 C11 -1.4(19) . . . . ?
S2 C29 C32 N4 175.1(4) . . . . ?
S2 C29 C32 C33 -4.8(7) . . . . ?
S2 C30 C31 C28 -4(2) . . . . ?
O1 C1 C2 N1 -12.4(5) . . . . ?
O1 C1 C2 C6 167.3(4) . . . . ?
O2 C1 C2 N1 169.9(4) . . . . ?
O2 C1 C2 C6 -10.4(6) . . . . ?
N1 C2 C6 C5 1.0(6) . . . . ?
N1 C3 C4 C5 1.0(7) . . . . ?
N2 N3 C7 C8 -0.9(5) . . . . ?
N2 N3 C7 C20 179.8(3) . . . . ?
N2 C12 C13 C14 -6.7(5) . . . . ?
N2 C12 C13 C19 170.2(4) . . . . ?
N3 N2 C12 C11 0.3(5) . . . . ?
N3 N2 C12 C13 178.2(3) . . . . ?
N3 C7 C8 S1 -179.9(3) . . . . ?
N3 C7 C8 C11 -0.8(5) . . . . ?
N3 C7 C8 C10A 179(3) . . . . ?
N3 C7 C20 C21 151.0(4) . . . . ?
N3 C7 C20 C26 -26.6(5) . . . . ?
N4 N5 C27 C28 0.0(6) . . . . ?
N4 N5 C27 C40 179.0(3) . . . . ?
N4 C32 C33 C34 -0.3(5) . . . . ?
N4 C32 C33 C39 179.7(4) . . . . ?
N5 N4 C32 C29 0.9(6) . . . . ?
N5 N4 C32 C33 -179.1(3) . . . . ?
N5 C27 C28 C29 -2.1(6) . . . . ?
N5 C27 C28 C31 -179.7(14) . . . . ?
N5 C27 C28 S2A 177.4(5) . . . . ?
N5 C27 C40 C41 -37.4(5) . . . . ?
N5 C27 C40 C46 143.6(4) . . . . ?
C1 C2 C6 C5 -178.7(4) . . . . ?
C2 N1 C3 C4 -0.7(6) . . . . ?
C3 N1 C2 C1 179.4(3) . . . . ?
C3 N1 C2 C6 -0.3(5) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C2 -0.7(6) . . . . ?
C7 C8 C11 C10 -179.8(10) . . . . ?
C7 C8 C11 C12 2.2(5) . . . . ?
C7 C8 C11 S1A -176.5(9) . . . . ?
C7 C8 C10A C9 178.7(9) . . . . ?
C7 C20 C21 C22 -178.4(4) . . . . ?
C7 C20 C26 C25 178.1(5) . . . . ?
C8 S1 C9 C10 0.9(12) . . . . ?
C8 C7 C20 C21 -28.3(6) . . . . ?
C8 C7 C20 C26 154.2(4) . . . . ?
C8 C11 C12 N2 -1.9(5) . . . . ?
C8 C11 C12 C13 -179.4(4) . . . . ?
C8 C11 S1A C9 -3.8(13) . . . . ?
C9 S1 C8 C7 179.1(4) . . . . ?
C9 S1 C8 C11 -0.1(4) . . . . ?
C9 C10 C11 C8 1.2(17) . . . . ?
C9 C10 C11 C12 178.7(7) . . . . ?
C10 C11 C12 N2 -179.2(13) . . . . ?
C10 C11 C12 C13 3.3(14) . . . . ?
C11 C8 C10A C9 -1(3) . . . . ?
C11 C12 C13 C14 170.9(4) . . . . ?
C11 C12 C13 C19 -12.1(7) . . . . ?
C12 N2 N3 C7 1.2(5) . . . . ?
C12 C11 S1A C9 177.5(5) . . . . ?
C12 C13 C14 Ir1 7.7(4) . . . . ?
C12 C13 C14 C15 -179.1(4) . . . . ?
C12 C13 C19 C17 179.7(4) . . . . ?
C13 C14 C15 C16 -1.6(6) . . . . ?
C14 C13 C19 C17 -3.6(6) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C18 -175.9(4) . . . . ?
C15 C16 C17 C19 1.2(7) . . . . ?
C16 C17 C18 F1 96.2(9) . . . . ?
C16 C17 C18 F2 -26.3(14) . . . . ?
C16 C17 C18 F3 -150.8(11) . . . . ?
C16 C17 C18 F1A 129(2) . . . . ?
C16 C17 C18 F3A -101(2) . . . . ?
C16 C17 C18 F2A 8.6(15) . . . . ?
C16 C17 C19 C13 1.0(6) . . . . ?
C18 C17 C19 C13 178.2(4) . . . . ?
C19 C13 C14 Ir1 -169.3(3) . . . . ?
C19 C13 C14 C15 3.9(6) . . . . ?
C19 C17 C18 F1 -81.0(9) . . . . ?
C19 C17 C18 F2 156.5(13) . . . . ?
C19 C17 C18 F3 32.0(12) . . . . ?
C19 C17 C18 F1A -48(2) . . . . ?
C19 C17 C18 F3A 82(2) . . . . ?
C19 C17 C18 F2A -168.6(14) . . . . ?
C20 C7 C8 S1 -0.8(6) . . . . ?
C20 C7 C8 C11 178.4(4) . . . . ?
C20 C7 C8 C10A -1(3) . . . . ?
C20 C21 C22 C23 -180.0(4) . . . . ?
C20 C21 C22 C24 0.4(7) . . . . ?
C21 C20 C26 C25 0.4(7) . . . . ?
C21 C22 C23 F4 95.2(6) . . . . ?
C21 C22 C23 F5 -23.3(7) . . . . ?
C21 C22 C23 F6 -145.7(5) . . . . ?
C21 C22 C24 C25 0.5(8) . . . . ?
C22 C24 C25 C26 -1.0(9) . . . . ?
C23 C22 C24 C25 -179.1(5) . . . . ?
C24 C22 C23 F4 -85.1(6) . . . . ?
C24 C22 C23 F5 156.4(5) . . . . ?
C24 C22 C23 F6 34.0(8) . . . . ?
C24 C25 C26 C20 0.5(9) . . . . ?
C26 C20 C21 C22 -0.8(6) . . . . ?
C27 C28 C29 S2 -174.8(4) . . . . ?
C27 C28 C29 C32 3.6(6) . . . . ?
C27 C28 C29 C31A 178.1(16) . . . . ?
C27 C28 C31 C30 178.0(7) . . . . ?
C27 C28 S2A C30 177.6(5) . . . . ?
C27 C40 C41 C42 -177.1(4) . . . . ?
C27 C40 C46 C45 177.8(4) . . . . ?
C28 C27 C40 C41 141.6(4) . . . . ?
C28 C27 C40 C46 -37.4(6) . . . . ?
C28 C29 C32 N4 -3.0(6) . . . . ?
C28 C29 C32 C33 177.0(4) . . . . ?
C28 C29 C31A C30 7(3) . . . . ?
C29 S2 C30 C31 5.1(12) . . . . ?
C29 C28 C31 C30 0.2(18) . . . . ?
C29 C28 S2A C30 -2.9(6) . . . . ?
C29 C32 C33 C34 179.6(4) . . . . ?
C29 C32 C33 C39 -0.4(7) . . . . ?
C30 S2 C29 C28 -5.1(5) . . . . ?
C30 S2 C29 C32 176.7(5) . . . . ?
C31 C28 C29 S2 3.5(11) . . . . ?
C31 C28 C29 C32 -178.2(10) . . . . ?
C32 N4 N5 C27 0.6(6) . . . . ?
C32 C29 C31A C30 179.5(10) . . . . ?
C32 C33 C34 Ir1 4.9(5) . . . . ?
C32 C33 C34 C35 -174.2(4) . . . . ?
C32 C33 C39 C37 176.3(5) . . . . ?
C33 C34 C35 C36 -3.0(8) . . . . ?
C34 C33 C39 C37 -3.7(8) . . . . ?
C34 C35 C36 C37 -1.9(9) . . . . ?
C35 C36 C37 C38 -174.3(6) . . . . ?
C35 C36 C37 C39 4.2(9) . . . . ?
C36 C37 C38 F7 -149.7(7) . . . . ?
C36 C37 C38 F8 -26.7(10) . . . . ?
C36 C37 C38 F9 91.5(9) . . . . ?
C36 C37 C39 C33 -1.4(9) . . . . ?
C38 C37 C39 C33 177.1(6) . . . . ?
C39 C33 C34 Ir1 -175.1(4) . . . . ?
C39 C33 C34 C35 5.8(7) . . . . ?
C39 C37 C38 F7 31.8(10) . . . . ?
C39 C37 C38 F8 154.8(7) . . . . ?
C39 C37 C38 F9 -87.0(8) . . . . ?
C40 C27 C28 C29 179.0(4) . . . . ?
C40 C27 C28 C31 1.4(15) . . . . ?
C40 C27 C28 S2A -1.5(7) . . . . ?
C40 C41 C42 C43 176.7(4) . . . . ?
C40 C41 C42 C44 -0.5(7) . . . . ?
C41 C40 C46 C45 -1.1(7) . . . . ?
C41 C42 C43 F10 -90.6(6) . . . . ?
C41 C42 C43 F11 149.5(5) . . . . ?
C41 C42 C43 F12 29.4(7) . . . . ?
C41 C42 C44 C45 -1.6(7) . . . . ?
C42 C44 C45 C46 2.3(8) . . . . ?
C43 C42 C44 C45 -178.8(5) . . . . ?
C44 C42 C43 F10 86.7(6) . . . . ?
C44 C42 C43 F11 -33.2(7) . . . . ?
C44 C42 C43 F12 -153.4(5) . . . . ?
C44 C45 C46 C40 -1.0(8) . . . . ?
C46 C40 C41 C42 1.9(6) . . . . ?
Cl6 Cl6 C49 Cl5 161(6) 2_556 . . . ?
S1A C9 C10A C8 -2(4) . . . . ?
S1A C11 C12 N2 176.7(9) . . . . ?
S1A C11 C12 C13 -0.8(11) . . . . ?
C10A C8 C11 C12 -178(2) . . . . ?
C10A C8 C11 S1A 3(2) . . . . ?
C10A C9 S1A C11 3(2) . . . . ?
C31A C29 C32 N4 -175(2) . . . . ?
C31A C29 C32 C33 5(2) . . . . ?
C31A C30 S2A C28 6.7(18) . . . . ?
S2A C28 C29 C32 -176.0(5) . . . . ?
S2A C28 C29 C31A -1.5(16) . . . . ?
S2A C30 C31A C29 -10(3) . . . . ?
