#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:29:58 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260783 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/40/7704063.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_7704063
loop_
_publ_author_name
'Guzmán Santiago, Alexis J'
'Brown, Caleb A.'
'Sommer, Roger D.'
'Ison, Elon A.'
_publ_section_title
;
 Identification of key functionalization species in the
 Cp*Ir(III)-catalyzed-ortho halogenation of benzamides.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16166
_journal_page_last               16174
_journal_paper_doi               10.1039/d0dt00565g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C25 H39 Ir N O2 S, C F3 O3 S'
_chemical_formula_sum            'C26 H39 F3 Ir N O5 S2'
_chemical_formula_weight         758.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-03
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-02-06 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.901(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1476(14)
_cell_length_b                   8.1712(5)
_cell_length_c                   17.1899(11)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      34.0175
_cell_measurement_theta_min      2.4135
_cell_volume                     2916.8(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53681
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         1.961
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.776
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       needles
_exptl_crystal_F_000             1512
_refine_diff_density_max         4.710
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 8211 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4058(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         17713
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0272
_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)+(0.0138P)²+13.0113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0601
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                17355
_reflns_number_total             17713
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00565g3.cif
_cod_data_source_block           cab011_0ma
_cod_depositor_comments
'Adding full bibliography for 7704061--7704063.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7704063
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-C53 \\sim F6-C53 \\sim F5-C53
 with sigma of 0.02
3. Same fragment restrains
{F4A, F6A, F5A, O8A, O9A, O10A, C53A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{F4, F6, F5, O8, O9, O10, C53}
4. Others
 Sof(F4A)=Sof(F6A)=Sof(F5A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(C53A)=1-FVAR(1)
 Sof(F4)=Sof(F6)=Sof(F5)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(C53)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C34(H34), C37(H37)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C28(H28), C29(H29), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.34969(2) 0.52968(2) 0.45833(2) 0.01161(6) Uani 1 1 d . . . . .
S1 S 0.30959(9) 0.2845(2) 0.41134(12) 0.0161(3) Uani 1 1 d . . . . .
O1 O 0.2619(3) 0.5657(7) 0.4976(3) 0.0163(10) Uani 1 1 d . . . . .
O2 O 0.3206(3) 0.1490(6) 0.4689(4) 0.0253(13) Uani 1 1 d . . . . .
N1 N 0.1744(3) 0.7215(7) 0.4908(4) 0.0179(12) Uani 1 1 d . . . . .
C2 C 0.2950(4) 0.6508(8) 0.3654(4) 0.0127(12) Uani 1 1 d . . . . .
C3 C 0.3122(4) 0.6787(9) 0.2919(5) 0.0199(15) Uani 1 1 d . . . . .
H3 H 0.352241 0.644109 0.283486 0.024 Uiso 1 1 calc R U . . .
C4 C 0.2703(4) 0.7575(10) 0.2310(5) 0.0234(16) Uani 1 1 d . . . . .
H4 H 0.283105 0.777462 0.182996 0.028 Uiso 1 1 calc R U . . .
C5 C 0.2103(4) 0.8058(9) 0.2413(5) 0.0229(16) Uani 1 1 d . . . . .
H5 H 0.181994 0.854903 0.199940 0.027 Uiso 1 1 calc R U . . .
C6 C 0.1919(4) 0.7807(8) 0.3145(5) 0.0187(14) Uani 1 1 d . . . . .
H6 H 0.151110 0.812076 0.321449 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2342(3) 0.7093(8) 0.3766(4) 0.0131(13) Uani 1 1 d . . . . .
C8 C 0.2225(3) 0.6673(8) 0.4573(4) 0.0125(12) Uani 1 1 d . . . . .
C9 C 0.1341(4) 0.8651(9) 0.4615(5) 0.0229(15) Uani 1 1 d . . . . .
H9 H 0.152043 0.913375 0.418231 0.027 Uiso 1 1 calc R U . . .
C10 C 0.0656(4) 0.8114(11) 0.4269(6) 0.0304(18) Uani 1 1 d . . . . .
H10A H 0.066417 0.730922 0.386442 0.046 Uiso 1 1 calc R U . . .
H10B H 0.040906 0.904335 0.404430 0.046 Uiso 1 1 calc R U . . .
H10C H 0.046160 0.765092 0.468068 0.046 Uiso 1 1 calc R U . . .
C11 C 0.1380(6) 0.9946(13) 0.5258(7) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.120528 0.951451 0.569224 0.057 Uiso 1 1 calc R U . . .
H11B H 0.113859 1.089235 0.504725 0.057 Uiso 1 1 calc R U . . .
H11C H 0.182220 1.024666 0.544187 0.057 Uiso 1 1 calc R U . . .
C12 C 0.1605(4) 0.6413(10) 0.5645(5) 0.0232(15) Uani 1 1 d . . . . .
H12 H 0.120754 0.691680 0.574564 0.028 Uiso 1 1 calc R U . . .
C13 C 0.1459(5) 0.4598(11) 0.5520(6) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.113927 0.444918 0.504863 0.047 Uiso 1 1 calc R U . . .
H13B H 0.130008 0.417158 0.596726 0.047 Uiso 1 1 calc R U . . .
H13C H 0.184505 0.402685 0.546672 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2114(5) 0.6739(12) 0.6377(5) 0.0332(19) Uani 1 1 d . . . . .
H14A H 0.248912 0.609217 0.635571 0.050 Uiso 1 1 calc R U . . .
H14B H 0.194765 0.645335 0.684157 0.050 Uiso 1 1 calc R U . . .
H14C H 0.222694 0.787824 0.639753 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4474(4) 0.4402(9) 0.5153(5) 0.0163(14) Uani 1 1 d . . . . .
C16 C 0.4501(4) 0.5553(9) 0.4510(6) 0.0169(14) Uani 1 1 d . . . . .
C17 C 0.4287(4) 0.7119(8) 0.4764(5) 0.0167(13) Uani 1 1 d . . . . .
C18 C 0.4065(4) 0.6884(9) 0.5483(5) 0.0168(14) Uani 1 1 d . . . . .
C19 C 0.4199(4) 0.5202(9) 0.5739(6) 0.0173(15) Uani 1 1 d . . . . .
C20 C 0.4830(5) 0.5280(9) 0.3822(6) 0.0183(17) Uani 1 1 d . . . . .
H20A H 0.470652 0.423392 0.358795 0.027 Uiso 1 1 calc R U . . .
H20B H 0.528840 0.530653 0.400195 0.027 Uiso 1 1 calc R U . . .
H20C H 0.470640 0.612544 0.343543 0.027 Uiso 1 1 calc R U . . .
C21 C 0.4292(4) 0.8688(10) 0.4319(6) 0.0255(17) Uani 1 1 d . . . . .
H21A H 0.411904 0.850429 0.376788 0.038 Uiso 1 1 calc R U . . .
H21B H 0.472602 0.908176 0.437674 0.038 Uiso 1 1 calc R U . . .
H21C H 0.403382 0.948527 0.452500 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3785(5) 0.8170(9) 0.5933(5) 0.0248(16) Uani 1 1 d . . . . .
H22A H 0.367685 0.911440 0.560211 0.037 Uiso 1 1 calc R U . . .
H22B H 0.409453 0.846979 0.639442 0.037 Uiso 1 1 calc R U . . .
H22C H 0.340443 0.775284 0.609054 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4073(5) 0.4495(11) 0.6492(6) 0.0272(19) Uani 1 1 d . . . . .
H23A H 0.363922 0.473979 0.654574 0.041 Uiso 1 1 calc R U . . .
H23B H 0.436776 0.495849 0.693045 0.041 Uiso 1 1 calc R U . . .
H23C H 0.413086 0.332997 0.648734 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4712(4) 0.2672(9) 0.5171(6) 0.0261(19) Uani 1 1 d . . . . .
H24A H 0.446696 0.200470 0.546543 0.039 Uiso 1 1 calc R U . . .
H24B H 0.515861 0.263919 0.541995 0.039 Uiso 1 1 calc R U . . .
H24C H 0.466399 0.226312 0.463951 0.039 Uiso 1 1 calc R U . . .
C25 C 0.2257(4) 0.2884(12) 0.3726(6) 0.028(2) Uani 1 1 d . . . . .
H25A H 0.202655 0.306436 0.414827 0.041 Uiso 1 1 calc R U . . .
H25B H 0.212788 0.185644 0.347397 0.041 Uiso 1 1 calc R U . . .
H25C H 0.216290 0.375092 0.334449 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3393(5) 0.2272(11) 0.3246(6) 0.031(2) Uani 1 1 d . . . . .
H26A H 0.326070 0.306817 0.283689 0.046 Uiso 1 1 calc R U . . .
H26B H 0.322355 0.121893 0.306696 0.046 Uiso 1 1 calc R U . . .
H26C H 0.385483 0.222010 0.336761 0.046 Uiso 1 1 calc R U . . .
Ir2 Ir 0.73456(2) 0.45668(2) 0.59841(2) 0.00794(5) Uani 1 1 d . . . . .
S2 S 0.77596(9) 0.70260(18) 0.64400(11) 0.0135(3) Uani 1 1 d . . . . .
O3 O 0.8229(2) 0.4139(7) 0.5610(3) 0.0137(9) Uani 1 1 d . . . . .
O4 O 0.7657(3) 0.8376(6) 0.5864(4) 0.0200(11) Uani 1 1 d . . . . .
N2 N 0.9083(3) 0.2474(7) 0.5704(4) 0.0152(11) Uani 1 1 d . . . . .
C27 C 0.7884(3) 0.3423(8) 0.6940(4) 0.0117(12) Uani 1 1 d . . . . .
C28 C 0.7713(4) 0.3223(9) 0.7684(5) 0.0167(13) Uani 1 1 d . . . . .
H28 H 0.731350 0.359787 0.775924 0.020 Uiso 1 1 calc R U . . .
C29 C 0.8122(4) 0.2484(10) 0.8308(5) 0.0216(15) Uani 1 1 d . . . . .
H29 H 0.799477 0.234176 0.879325 0.026 Uiso 1 1 calc R U . . .
C30 C 0.8731(4) 0.1950(10) 0.8201(5) 0.0230(16) Uani 1 1 d . . . . .
H30 H 0.901246 0.148139 0.862279 0.028 Uiso 1 1 calc R U . . .
C31 C 0.8917(4) 0.2112(8) 0.7480(5) 0.0160(13) Uani 1 1 d . . . . .
H31 H 0.932550 0.178111 0.741978 0.019 Uiso 1 1 calc R U . . .
C32 C 0.8483(3) 0.2785(8) 0.6829(4) 0.0122(12) Uani 1 1 d . . . . .
C33 C 0.8609(3) 0.3103(8) 0.6025(4) 0.0141(12) Uani 1 1 d . . . . .
C34 C 0.9466(4) 0.1032(8) 0.6044(5) 0.0202(14) Uani 1 1 d . . . . .
H34 H 0.927550 0.061572 0.648197 0.024 Uiso 1 1 calc R U . . .
C35 C 1.0161(4) 0.1514(11) 0.6379(6) 0.0294(18) Uani 1 1 d . . . . .
H35A H 1.036553 0.187776 0.595690 0.044 Uiso 1 1 calc R U . . .
H35B H 1.038875 0.058458 0.663539 0.044 Uiso 1 1 calc R U . . .
H35C H 1.016632 0.238129 0.675702 0.044 Uiso 1 1 calc R U . . .
C36 C 0.9429(5) -0.0339(10) 0.5424(7) 0.034(2) Uani 1 1 d . . . . .
H36A H 0.898627 -0.062469 0.523271 0.051 Uiso 1 1 calc R U . . .
H36B H 0.965854 -0.128130 0.566248 0.051 Uiso 1 1 calc R U . . .
H36C H 0.961803 0.003252 0.499028 0.051 Uiso 1 1 calc R U . . .
C37 C 0.9235(4) 0.3155(10) 0.4965(5) 0.0222(15) Uani 1 1 d . . . . .
H37 H 0.962578 0.258954 0.488394 0.027 Uiso 1 1 calc R U . . .
C38 C 0.9407(5) 0.4969(12) 0.5029(5) 0.0264(16) Uani 1 1 d . . . . .
H38A H 0.959658 0.528407 0.458622 0.040 Uiso 1 1 calc R U . . .
H38B H 0.970815 0.516429 0.551234 0.040 Uiso 1 1 calc R U . . .
H38C H 0.902415 0.560179 0.502812 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8721(4) 0.2795(11) 0.4219(5) 0.0274(17) Uani 1 1 d . . . . .
H39A H 0.858048 0.167948 0.423122 0.041 Uiso 1 1 calc R U . . .
H39B H 0.890232 0.296909 0.375405 0.041 Uiso 1 1 calc R U . . .
H39C H 0.835961 0.351320 0.420655 0.041 Uiso 1 1 calc R U . . .
C40 C 0.6378(4) 0.5502(8) 0.5418(5) 0.0148(14) Uani 1 1 d . . . . .
C41 C 0.6651(4) 0.4662(8) 0.4836(5) 0.0147(15) Uani 1 1 d . . . . .
C42 C 0.6766(4) 0.2992(8) 0.5089(5) 0.0130(13) Uani 1 1 d . . . . .
C43 C 0.6552(3) 0.2779(7) 0.5827(4) 0.0121(12) Uani 1 1 d . . . . .
C44 C 0.6342(4) 0.4360(9) 0.6051(5) 0.0125(13) Uani 1 1 d . . . . .
C45 C 0.6144(4) 0.7217(9) 0.5384(6) 0.0215(17) Uani 1 1 d . . . . .
H45A H 0.608799 0.755438 0.590153 0.032 Uiso 1 1 calc R U . . .
H45B H 0.573880 0.728716 0.502178 0.032 Uiso 1 1 calc R U . . .
H45C H 0.645168 0.791733 0.520582 0.032 Uiso 1 1 calc R U . . .
C46 C 0.6771(5) 0.5358(9) 0.4065(6) 0.0229(18) Uani 1 1 d . . . . .
H46A H 0.682144 0.652314 0.411264 0.034 Uiso 1 1 calc R U . . .
H46B H 0.641270 0.510823 0.364940 0.034 Uiso 1 1 calc R U . . .
H46C H 0.715598 0.488503 0.394142 0.034 Uiso 1 1 calc R U . . .
C47 C 0.7031(4) 0.1667(9) 0.4633(5) 0.0206(15) Uani 1 1 d . . . . .
H47A H 0.728702 0.215093 0.428863 0.031 Uiso 1 1 calc R U . . .
H47B H 0.668106 0.106766 0.432283 0.031 Uiso 1 1 calc R U . . .
H47C H 0.729267 0.093697 0.499610 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6547(4) 0.1212(8) 0.6261(5) 0.0184(14) Uani 1 1 d . . . . .
H48A H 0.691418 0.056846 0.619789 0.028 Uiso 1 1 calc R U . . .
H48B H 0.615995 0.062103 0.605272 0.028 Uiso 1 1 calc R U . . .
H48C H 0.656486 0.143193 0.681315 0.028 Uiso 1 1 calc R U . . .
C49 C 0.6021(5) 0.4677(9) 0.6743(7) 0.023(2) Uani 1 1 d . . . . .
H49A H 0.620176 0.396832 0.717370 0.035 Uiso 1 1 calc R U . . .
H49B H 0.556766 0.446813 0.659206 0.035 Uiso 1 1 calc R U . . .
H49C H 0.608815 0.579649 0.690713 0.035 Uiso 1 1 calc R U . . .
C50 C 0.8600(4) 0.6961(11) 0.6855(6) 0.0245(18) Uani 1 1 d . . . . .
H50A H 0.867716 0.615409 0.726764 0.037 Uiso 1 1 calc R U . . .
H50B H 0.873707 0.801439 0.707065 0.037 Uiso 1 1 calc R U . . .
H50C H 0.883655 0.668096 0.644921 0.037 Uiso 1 1 calc R U . . .
C51 C 0.7465(5) 0.7673(10) 0.7295(5) 0.0236(16) Uani 1 1 d . . . . .
H51A H 0.700717 0.781678 0.716163 0.035 Uiso 1 1 calc R U . . .
H51B H 0.766461 0.869190 0.748156 0.035 Uiso 1 1 calc R U . . .
H51C H 0.756611 0.686051 0.770294 0.035 Uiso 1 1 calc R U . . .
S3 S 1.04108(7) 0.8025(2) 0.81285(10) 0.0194(3) Uani 1 1 d . . . . .
F1 F 1.0953(3) 0.5263(7) 0.7822(6) 0.046(2) Uani 1 1 d . . . . .
F2 F 0.9926(4) 0.5183(7) 0.7657(6) 0.049(2) Uani 1 1 d . . . . .
F3 F 1.0376(4) 0.6502(9) 0.6781(4) 0.0597(18) Uani 1 1 d . . . . .
O5 O 1.0974(3) 0.8881(7) 0.7961(5) 0.0344(16) Uani 1 1 d . . . . .
O6 O 0.9812(3) 0.8762(7) 0.7775(5) 0.0333(15) Uani 1 1 d . . . . .
O7 O 1.0459(4) 0.7413(10) 0.8918(4) 0.0463(17) Uani 1 1 d . . . . .
C52 C 1.0419(4) 0.6149(9) 0.7555(4) 0.0284(15) Uani 1 1 d . . . . .
S4 S 0.54267(15) -0.14584(17) 0.7781(2) 0.0275(3) Uani 1 1 d . . . . .
F4 F 0.5450(16) 0.170(3) 0.781(2) 0.075(8) Uani 0.528(10) 1 d D . P A 1
F6 F 0.4513(5) 0.0672(15) 0.7533(8) 0.036(3) Uani 0.528(10) 1 d D . P A 1
F5 F 0.5150(8) 0.0560(19) 0.6691(8) 0.052(4) Uani 0.528(10) 1 d D . P A 1
O8 O 0.6097(5) -0.1465(14) 0.7696(8) 0.026(3) Uani 0.528(10) 1 d D . P A 1
O9 O 0.5410(7) -0.1341(15) 0.8692(6) 0.028(3) Uani 0.528(10) 1 d D . P A 1
O10 O 0.5007(6) -0.2628(14) 0.7413(8) 0.031(3) Uani 0.528(10) 1 d D . P A 1
C53 C 0.5120(7) 0.0434(18) 0.7457(9) 0.027(4) Uani 0.528(10) 1 d D . P A 1
F4A F 0.5397(12) 0.180(3) 0.7782(17) 0.034(5) Uani 0.472(10) 1 d D . P A 2
F6A F 0.5675(7) 0.0592(19) 0.8889(7) 0.038(3) Uani 0.472(10) 1 d D . P A 2
F5A F 0.6314(6) 0.0754(16) 0.8064(7) 0.030(3) Uani 0.472(10) 1 d D . P A 2
O8A O 0.5842(8) -0.2604(15) 0.8144(10) 0.036(4) Uani 0.472(10) 1 d D . P A 2
O9A O 0.5427(7) -0.1263(18) 0.6871(9) 0.035(4) Uani 0.472(10) 1 d D . P A 2
O10A O 0.4755(6) -0.1485(17) 0.7864(9) 0.028(3) Uani 0.472(10) 1 d D . P A 2
C53A C 0.5701(8) 0.0480(18) 0.8121(10) 0.028(4) Uani 0.472(10) 1 d D . P A 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ir1 S1 86.83(17) . . ?
O1 Ir1 C15 134.5(3) . . ?
O1 Ir1 C16 159.7(3) . . ?
O1 Ir1 C17 123.1(3) . . ?
O1 Ir1 C18 95.2(3) . . ?
O1 Ir1 C19 101.3(3) . . ?
C2 Ir1 S1 91.8(2) . . ?
C2 Ir1 O1 77.3(3) . . ?
C2 Ir1 C15 147.2(3) . . ?
C2 Ir1 C16 109.0(3) . . ?
C2 Ir1 C17 94.9(3) . . ?
C2 Ir1 C18 114.7(3) . . ?
C2 Ir1 C19 153.0(3) . . ?
C15 Ir1 S1 96.9(2) . . ?
C15 Ir1 C19 36.8(3) . . ?
C16 Ir1 S1 111.8(2) . . ?
C16 Ir1 C15 38.7(3) . . ?
C16 Ir1 C17 38.7(3) . . ?
C16 Ir1 C18 64.5(3) . . ?
C16 Ir1 C19 64.0(3) . . ?
C17 Ir1 S1 150.0(2) . . ?
C17 Ir1 C15 63.1(3) . . ?
C17 Ir1 C19 62.9(3) . . ?
C18 Ir1 S1 153.2(2) . . ?
C18 Ir1 C15 63.0(3) . . ?
C18 Ir1 C17 37.4(3) . . ?
C18 Ir1 C19 38.2(3) . . ?
C19 Ir1 S1 115.19(19) . . ?
O2 S1 Ir1 115.1(3) . . ?
O2 S1 C25 106.6(4) . . ?
O2 S1 C26 109.1(4) . . ?
C25 S1 Ir1 113.5(3) . . ?
C25 S1 C26 100.1(5) . . ?
C26 S1 Ir1 111.3(3) . . ?
C8 O1 Ir1 116.0(5) . . ?
C8 N1 C9 123.5(7) . . ?
C8 N1 C12 120.3(6) . . ?
C9 N1 C12 116.1(6) . . ?
C3 C2 Ir1 125.5(5) . . ?
C3 C2 C7 117.7(7) . . ?
C7 C2 Ir1 116.8(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(8) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(7) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(7) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C8 111.3(6) . . ?
C6 C7 C2 120.5(7) . . ?
C6 C7 C8 128.0(7) . . ?
O1 C8 N1 116.9(6) . . ?
O1 C8 C7 116.4(6) . . ?
N1 C8 C7 126.7(6) . . ?
N1 C9 H9 107.2 . . ?
N1 C9 C10 110.4(6) . . ?
N1 C9 C11 110.8(7) . . ?
C10 C9 H9 107.2 . . ?
C11 C9 H9 107.2 . . ?
C11 C9 C10 113.7(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12 106.1 . . ?
N1 C12 C13 111.9(7) . . ?
N1 C12 C14 113.7(7) . . ?
C13 C12 H12 106.1 . . ?
C14 C12 H12 106.1 . . ?
C14 C12 C13 112.4(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Ir1 67.9(4) . . ?
C16 C15 C24 124.2(8) . . ?
C19 C15 Ir1 71.9(5) . . ?
C19 C15 C16 108.7(7) . . ?
C19 C15 C24 127.1(8) . . ?
C24 C15 Ir1 126.6(6) . . ?
C15 C16 Ir1 73.4(5) . . ?
C15 C16 C20 126.3(7) . . ?
C17 C16 Ir1 72.7(4) . . ?
C17 C16 C15 106.3(7) . . ?
C17 C16 C20 125.9(7) . . ?
C20 C16 Ir1 129.7(7) . . ?
C16 C17 Ir1 68.6(4) . . ?
C16 C17 C21 124.7(7) . . ?
C18 C17 Ir1 70.5(4) . . ?
C18 C17 C16 108.5(6) . . ?
C18 C17 C21 126.8(7) . . ?
C21 C17 Ir1 125.6(6) . . ?
C17 C18 Ir1 72.1(4) . . ?
C17 C18 C19 108.4(7) . . ?
C17 C18 C22 125.9(7) . . ?
C19 C18 Ir1 72.8(5) . . ?
C19 C18 C22 125.6(8) . . ?
C22 C18 Ir1 124.3(6) . . ?
C15 C19 Ir1 71.3(5) . . ?
C15 C19 C18 107.7(7) . . ?
C15 C19 C23 127.3(7) . . ?
C18 C19 Ir1 69.0(5) . . ?
C18 C19 C23 125.1(8) . . ?
C23 C19 Ir1 125.9(6) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C15 C24 H24A 109.5 . . ?
C15 C24 H24B 109.5 . . ?
C15 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 Ir2 S2 86.93(16) . . ?
O3 Ir2 C40 135.6(3) . . ?
O3 Ir2 C41 102.0(3) . . ?
O3 Ir2 C42 95.6(2) . . ?
O3 Ir2 C43 123.3(2) . . ?
O3 Ir2 C44 159.8(2) . . ?
C27 Ir2 S2 90.4(2) . . ?
C27 Ir2 O3 77.2(2) . . ?
C27 Ir2 C40 146.7(3) . . ?
C27 Ir2 C41 154.6(2) . . ?
C27 Ir2 C42 116.7(3) . . ?
C27 Ir2 C43 95.2(3) . . ?
C27 Ir2 C44 109.1(3) . . ?
C40 Ir2 S2 96.27(18) . . ?
C40 Ir2 C41 37.3(3) . . ?
C41 Ir2 S2 114.92(17) . . ?
C42 Ir2 S2 152.72(19) . . ?
C42 Ir2 C40 63.3(3) . . ?
C42 Ir2 C41 38.0(2) . . ?
C42 Ir2 C43 38.1(3) . . ?
C43 Ir2 S2 149.79(19) . . ?
C43 Ir2 C40 63.8(2) . . ?
C43 Ir2 C41 63.6(3) . . ?
C44 Ir2 S2 111.8(2) . . ?
C44 Ir2 C40 38.5(3) . . ?
C44 Ir2 C41 63.8(3) . . ?
C44 Ir2 C42 64.3(3) . . ?
C44 Ir2 C43 38.6(3) . . ?
O4 S2 Ir2 115.7(2) . . ?
O4 S2 C50 107.5(4) . . ?
O4 S2 C51 107.6(4) . . ?
C50 S2 Ir2 113.6(3) . . ?
C51 S2 Ir2 112.1(3) . . ?
C51 S2 C50 98.9(5) . . ?
C33 O3 Ir2 115.7(5) . . ?
C33 N2 C34 122.6(6) . . ?
C33 N2 C37 120.8(6) . . ?
C37 N2 C34 116.5(6) . . ?
C28 C27 Ir2 125.9(5) . . ?
C28 C27 C32 118.2(7) . . ?
C32 C27 Ir2 115.9(5) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(7) . . ?
C29 C28 H28 119.1 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.2(7) . . ?
C30 C29 H29 120.4 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(7) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(7) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 119.9(7) . . ?
C27 C32 C33 112.7(6) . . ?
C31 C32 C33 127.0(6) . . ?
O3 C33 N2 117.6(7) . . ?
O3 C33 C32 115.5(6) . . ?
N2 C33 C32 126.9(6) . . ?
N2 C34 H34 107.8 . . ?
N2 C34 C35 111.0(6) . . ?
N2 C34 C36 110.7(7) . . ?
C35 C34 H34 107.8 . . ?
C35 C34 C36 111.7(7) . . ?
C36 C34 H34 107.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37 105.8 . . ?
N2 C37 C38 113.1(7) . . ?
N2 C37 C39 114.2(7) . . ?
C38 C37 H37 105.8 . . ?
C38 C37 C39 111.4(7) . . ?
C39 C37 H37 105.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 Ir2 71.4(5) . . ?
C41 C40 C44 107.6(6) . . ?
C41 C40 C45 127.2(8) . . ?
C44 C40 Ir2 68.0(4) . . ?
C44 C40 C45 125.1(8) . . ?
C45 C40 Ir2 127.9(5) . . ?
C40 C41 Ir2 71.4(5) . . ?
C40 C41 C42 108.2(7) . . ?
C40 C41 C46 126.5(6) . . ?
C42 C41 Ir2 69.7(4) . . ?
C42 C41 C46 125.2(7) . . ?
C46 C41 Ir2 126.9(6) . . ?
C41 C42 Ir2 72.3(4) . . ?
C41 C42 C47 125.6(7) . . ?
C43 C42 Ir2 71.3(4) . . ?
C43 C42 C41 108.6(6) . . ?
C43 C42 C47 125.7(6) . . ?
C47 C42 Ir2 125.1(5) . . ?
C42 C43 Ir2 70.6(4) . . ?
C42 C43 C44 107.0(6) . . ?
C42 C43 C48 125.6(6) . . ?
C44 C43 Ir2 68.8(4) . . ?
C44 C43 C48 127.4(7) . . ?
C48 C43 Ir2 126.0(5) . . ?
C40 C44 Ir2 73.5(4) . . ?
C40 C44 C49 125.5(7) . . ?
C43 C44 Ir2 72.5(4) . . ?
C43 C44 C40 108.4(6) . . ?
C43 C44 C49 125.1(7) . . ?
C49 C44 Ir2 128.8(6) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
S2 C50 H50A 109.5 . . ?
S2 C50 H50B 109.5 . . ?
S2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
S2 C51 H51A 109.5 . . ?
S2 C51 H51B 109.5 . . ?
S2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O5 S3 C52 101.9(4) . . ?
O6 S3 O5 113.9(4) . . ?
O6 S3 O7 116.6(5) . . ?
O6 S3 C52 102.8(4) . . ?
O7 S3 O5 116.2(4) . . ?
O7 S3 C52 102.3(4) . . ?
F1 C52 S3 111.1(5) . . ?
F1 C52 F3 110.3(8) . . ?
F2 C52 S3 109.6(6) . . ?
F2 C52 F1 105.1(6) . . ?
F2 C52 F3 110.3(7) . . ?
F3 C52 S3 110.4(5) . . ?
O8 S4 O9 107.9(8) . . ?
O8 S4 C53 106.5(7) . . ?
O9 S4 C53 100.9(7) . . ?
O10 S4 O8 120.5(8) . . ?
O10 S4 O9 111.5(8) . . ?
O10 S4 C53 107.7(8) . . ?
O8A S4 O9A 113.9(9) . . ?
O8A S4 O10A 120.4(9) . . ?
O8A S4 C53A 109.1(9) . . ?
O9A S4 C53A 100.3(7) . . ?
O10A S4 O9A 106.4(8) . . ?
O10A S4 C53A 104.4(7) . . ?
F4 C53 S4 114.7(18) . . ?
F4 C53 F6 106.1(18) . . ?
F4 C53 F5 105.6(19) . . ?
F6 C53 S4 114.2(10) . . ?
F6 C53 F5 108.2(12) . . ?
F5 C53 S4 107.6(11) . . ?
F4A C53A S4 119.1(16) . . ?
F4A C53A F6A 105.7(16) . . ?
F4A C53A F5A 103.0(16) . . ?
F6A C53A S4 108.6(11) . . ?
F6A C53A F5A 106.5(14) . . ?
F5A C53A S4 113.0(10) . . ?
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 S1 2.2638(17) . ?
Ir1 O1 2.113(5) . ?
Ir1 C2 2.042(7) . ?
Ir1 C15 2.236(8) . ?
Ir1 C16 2.162(8) . ?
Ir1 C17 2.216(7) . ?
Ir1 C18 2.194(8) . ?
Ir1 C19 2.245(9) . ?
S1 O2 1.475(6) . ?
S1 C25 1.773(9) . ?
S1 C26 1.787(10) . ?
O1 C8 1.283(9) . ?
N1 C8 1.335(9) . ?
N1 C9 1.481(9) . ?
N1 C12 1.503(10) . ?
C2 C3 1.397(11) . ?
C2 C7 1.418(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.400(12) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(10) . ?
C7 C8 1.496(10) . ?
C9 H9 0.9800 . ?
C9 C10 1.523(12) . ?
C9 C11 1.521(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12 0.9800 . ?
C12 C13 1.522(12) . ?
C12 C14 1.518(12) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.460(12) . ?
C15 C19 1.415(13) . ?
C15 C24 1.499(10) . ?
C16 C17 1.452(10) . ?
C16 C20 1.498(13) . ?
C17 C18 1.414(11) . ?
C17 C21 1.495(11) . ?
C18 C19 1.454(10) . ?
C18 C22 1.492(11) . ?
C19 C23 1.488(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Ir2 S2 2.2714(16) . ?
Ir2 O3 2.117(5) . ?
Ir2 C27 2.041(7) . ?
Ir2 C40 2.227(8) . ?
Ir2 C41 2.228(9) . ?
Ir2 C42 2.193(7) . ?
Ir2 C43 2.202(6) . ?
Ir2 C44 2.153(8) . ?
S2 O4 1.471(5) . ?
S2 C50 1.786(9) . ?
S2 C51 1.781(8) . ?
O3 C33 1.287(8) . ?
N2 C33 1.336(9) . ?
N2 C34 1.485(9) . ?
N2 C37 1.476(10) . ?
C27 C28 1.402(10) . ?
C27 C32 1.415(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.383(11) . ?
C29 H29 0.9300 . ?
C29 C30 1.405(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.375(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.417(10) . ?
C32 C33 1.479(10) . ?
C34 H34 0.9800 . ?
C34 C35 1.526(12) . ?
C34 C36 1.537(12) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C38 1.526(12) . ?
C37 C39 1.546(12) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.423(12) . ?
C40 C44 1.446(11) . ?
C40 C45 1.484(10) . ?
C41 C42 1.439(9) . ?
C41 C46 1.507(13) . ?
C42 C43 1.435(10) . ?
C42 C47 1.506(10) . ?
C43 C44 1.441(9) . ?
C43 C48 1.483(9) . ?
C44 C49 1.501(13) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
S3 O5 1.455(7) . ?
S3 O6 1.430(6) . ?
S3 O7 1.432(7) . ?
S3 C52 1.824(7) . ?
F1 C52 1.347(9) . ?
F2 C52 1.345(10) . ?
F3 C52 1.348(10) . ?
S4 O8 1.453(11) . ?
S4 O9 1.576(11) . ?
S4 O10 1.374(11) . ?
S4 C53 1.728(14) . ?
S4 O8A 1.353(14) . ?
S4 O9A 1.572(16) . ?
S4 O10A 1.454(13) . ?
S4 C53A 1.749(16) . ?
F4 C53 1.32(2) . ?
F6 C53 1.331(13) . ?
F5 C53 1.334(14) . ?
F4A C53A 1.33(2) . ?
F6A C53A 1.334(14) . ?
F5A C53A 1.338(15) . ?
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 C8 N1 -164.5(5) . . . . ?
Ir1 O1 C8 C7 17.0(8) . . . . ?
Ir1 C2 C3 C4 177.5(6) . . . . ?
Ir1 C2 C7 C6 -174.6(5) . . . . ?
Ir1 C2 C7 C8 -0.3(8) . . . . ?
Ir1 C15 C16 C17 65.7(5) . . . . ?
Ir1 C15 C16 C20 -127.5(9) . . . . ?
Ir1 C15 C19 C18 -59.7(6) . . . . ?
Ir1 C15 C19 C23 121.4(9) . . . . ?
Ir1 C16 C17 C18 59.4(6) . . . . ?
Ir1 C16 C17 C21 -119.3(8) . . . . ?
Ir1 C17 C18 C19 64.2(6) . . . . ?
Ir1 C17 C18 C22 -119.8(9) . . . . ?
Ir1 C18 C19 C15 61.1(6) . . . . ?
Ir1 C18 C19 C23 -119.9(9) . . . . ?
C2 C3 C4 C5 -1.7(13) . . . . ?
C2 C7 C8 O1 -11.1(9) . . . . ?
C2 C7 C8 N1 170.7(7) . . . . ?
C3 C2 C7 C6 4.6(10) . . . . ?
C3 C2 C7 C8 178.9(6) . . . . ?
C3 C4 C5 C6 2.2(13) . . . . ?
C4 C5 C6 C7 0.8(12) . . . . ?
C5 C6 C7 C2 -4.2(11) . . . . ?
C5 C6 C7 C8 -177.5(7) . . . . ?
C6 C7 C8 O1 162.7(7) . . . . ?
C6 C7 C8 N1 -15.5(12) . . . . ?
C7 C2 C3 C4 -1.7(11) . . . . ?
C8 N1 C9 C10 111.8(8) . . . . ?
C8 N1 C9 C11 -121.4(9) . . . . ?
C8 N1 C12 C13 -58.3(10) . . . . ?
C8 N1 C12 C14 70.4(9) . . . . ?
C9 N1 C8 O1 165.4(7) . . . . ?
C9 N1 C8 C7 -16.3(11) . . . . ?
C9 N1 C12 C13 124.5(8) . . . . ?
C9 N1 C12 C14 -106.8(8) . . . . ?
C12 N1 C8 O1 -11.6(10) . . . . ?
C12 N1 C8 C7 166.7(7) . . . . ?
C12 N1 C9 C10 -71.1(9) . . . . ?
C12 N1 C9 C11 55.7(10) . . . . ?
C15 C16 C17 Ir1 -66.2(5) . . . . ?
C15 C16 C17 C18 -6.8(9) . . . . ?
C15 C16 C17 C21 174.5(7) . . . . ?
C16 C15 C19 Ir1 58.1(6) . . . . ?
C16 C15 C19 C18 -1.6(9) . . . . ?
C16 C15 C19 C23 179.4(9) . . . . ?
C16 C17 C18 Ir1 -58.3(6) . . . . ?
C16 C17 C18 C19 5.9(9) . . . . ?
C16 C17 C18 C22 -178.0(8) . . . . ?
C17 C18 C19 Ir1 -63.8(6) . . . . ?
C17 C18 C19 C15 -2.7(9) . . . . ?
C17 C18 C19 C23 176.3(8) . . . . ?
C19 C15 C16 Ir1 -60.6(6) . . . . ?
C19 C15 C16 C17 5.1(9) . . . . ?
C19 C15 C16 C20 172.0(8) . . . . ?
C20 C16 C17 Ir1 126.9(9) . . . . ?
C20 C16 C17 C18 -173.7(8) . . . . ?
C20 C16 C17 C21 7.6(14) . . . . ?
C21 C17 C18 Ir1 120.4(8) . . . . ?
C21 C17 C18 C19 -175.4(8) . . . . ?
C21 C17 C18 C22 0.6(14) . . . . ?
C22 C18 C19 Ir1 120.2(8) . . . . ?
C22 C18 C19 C15 -178.7(8) . . . . ?
C22 C18 C19 C23 0.3(14) . . . . ?
C24 C15 C16 Ir1 120.1(8) . . . . ?
C24 C15 C16 C17 -174.2(7) . . . . ?
C24 C15 C16 C20 -7.3(13) . . . . ?
C24 C15 C19 Ir1 -122.7(8) . . . . ?
C24 C15 C19 C18 177.7(8) . . . . ?
C24 C15 C19 C23 -1.3(14) . . . . ?
Ir2 O3 C33 N2 162.9(5) . . . . ?
Ir2 O3 C33 C32 -19.3(8) . . . . ?
Ir2 C27 C28 C29 -177.4(6) . . . . ?
Ir2 C27 C32 C31 173.9(5) . . . . ?
Ir2 C27 C32 C33 0.9(8) . . . . ?
Ir2 C40 C41 C42 60.2(6) . . . . ?
Ir2 C40 C41 C46 -122.5(9) . . . . ?
Ir2 C40 C44 C43 -64.7(5) . . . . ?
Ir2 C40 C44 C49 126.3(8) . . . . ?
Ir2 C41 C42 C43 62.5(5) . . . . ?
Ir2 C41 C42 C47 -120.9(8) . . . . ?
Ir2 C42 C43 C44 59.5(5) . . . . ?
Ir2 C42 C43 C48 -121.0(7) . . . . ?
Ir2 C43 C44 C40 65.3(5) . . . . ?
Ir2 C43 C44 C49 -125.6(8) . . . . ?
C27 C28 C29 C30 1.4(12) . . . . ?
C27 C32 C33 O3 12.3(9) . . . . ?
C27 C32 C33 N2 -170.2(7) . . . . ?
C28 C27 C32 C31 -6.1(10) . . . . ?
C28 C27 C32 C33 -179.0(6) . . . . ?
C28 C29 C30 C31 -1.9(13) . . . . ?
C29 C30 C31 C32 -1.7(12) . . . . ?
C30 C31 C32 C27 5.7(11) . . . . ?
C30 C31 C32 C33 177.6(7) . . . . ?
C31 C32 C33 O3 -160.1(7) . . . . ?
C31 C32 C33 N2 17.5(12) . . . . ?
C32 C27 C28 C29 2.5(11) . . . . ?
C33 N2 C34 C35 -112.1(8) . . . . ?
C33 N2 C34 C36 123.3(8) . . . . ?
C33 N2 C37 C38 58.1(9) . . . . ?
C33 N2 C37 C39 -70.7(9) . . . . ?
C34 N2 C33 O3 -167.0(6) . . . . ?
C34 N2 C33 C32 15.5(11) . . . . ?
C34 N2 C37 C38 -124.2(7) . . . . ?
C34 N2 C37 C39 107.0(8) . . . . ?
C37 N2 C33 O3 10.5(10) . . . . ?
C37 N2 C33 C32 -167.0(7) . . . . ?
C37 N2 C34 C35 70.2(9) . . . . ?
C37 N2 C34 C36 -54.4(9) . . . . ?
C40 C41 C42 Ir2 -61.3(6) . . . . ?
C40 C41 C42 C43 1.2(9) . . . . ?
C40 C41 C42 C47 177.8(7) . . . . ?
C41 C40 C44 Ir2 60.6(6) . . . . ?
C41 C40 C44 C43 -4.0(9) . . . . ?
C41 C40 C44 C49 -173.0(8) . . . . ?
C41 C42 C43 Ir2 -63.1(6) . . . . ?
C41 C42 C43 C44 -3.6(9) . . . . ?
C41 C42 C43 C48 175.9(7) . . . . ?
C42 C43 C44 Ir2 -60.6(5) . . . . ?
C42 C43 C44 C40 4.7(8) . . . . ?
C42 C43 C44 C49 173.8(8) . . . . ?
C44 C40 C41 Ir2 -58.5(5) . . . . ?
C44 C40 C41 C42 1.7(9) . . . . ?
C44 C40 C41 C46 179.0(8) . . . . ?
C45 C40 C41 Ir2 123.9(8) . . . . ?
C45 C40 C41 C42 -175.8(7) . . . . ?
C45 C40 C41 C46 1.4(14) . . . . ?
C45 C40 C44 Ir2 -121.7(7) . . . . ?
C45 C40 C44 C43 173.6(7) . . . . ?
C45 C40 C44 C49 4.6(12) . . . . ?
C46 C41 C42 Ir2 121.4(9) . . . . ?
C46 C41 C42 C43 -176.1(8) . . . . ?
C46 C41 C42 C47 0.6(13) . . . . ?
C47 C42 C43 Ir2 120.2(8) . . . . ?
C47 C42 C43 C44 179.7(7) . . . . ?
C47 C42 C43 C48 -0.8(12) . . . . ?
C48 C43 C44 Ir2 119.9(8) . . . . ?
C48 C43 C44 C40 -174.8(7) . . . . ?
C48 C43 C44 C49 -5.7(13) . . . . ?
O5 S3 C52 F1 63.2(7) . . . . ?
O5 S3 C52 F2 178.8(6) . . . . ?
O5 S3 C52 F3 -59.5(6) . . . . ?
O6 S3 C52 F1 -178.7(7) . . . . ?
O6 S3 C52 F2 -63.0(7) . . . . ?
O6 S3 C52 F3 58.7(7) . . . . ?
O7 S3 C52 F1 -57.3(7) . . . . ?
O7 S3 C52 F2 58.3(7) . . . . ?
O7 S3 C52 F3 180.0(7) . . . . ?
O8 S4 C53 F4 -54(2) . . . . ?
O8 S4 C53 F6 -176.9(11) . . . . ?
O8 S4 C53 F5 63.1(13) . . . . ?
O9 S4 C53 F4 58(2) . . . . ?
O9 S4 C53 F6 -64.4(13) . . . . ?
O9 S4 C53 F5 175.6(11) . . . . ?
O10 S4 C53 F4 175.3(19) . . . . ?
O10 S4 C53 F6 52.5(14) . . . . ?
O10 S4 C53 F5 -67.6(13) . . . . ?
O8A S4 C53A F4A 173.3(17) . . . . ?
O8A S4 C53A F6A -65.7(14) . . . . ?
O8A S4 C53A F5A 52.2(15) . . . . ?
O9A S4 C53A F4A 53.4(18) . . . . ?
O9A S4 C53A F6A 174.3(12) . . . . ?
O9A S4 C53A F5A -67.7(14) . . . . ?
O10A S4 C53A F4A -56.7(18) . . . . ?
O10A S4 C53A F6A 64.3(14) . . . . ?
O10A S4 C53A F5A -177.8(12) . . . . ?
