#------------------------------------------------------------------------------
#$Date: 2023-09-05 05:05:19 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/97/1569785.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1569785
loop_
_publ_author_name
'Smith, Troy E.'
'Astashkin, Andrei V.'
'Albert, Daniel R.'
'Rajaseelan, Edward'
_publ_section_title
;
 [(1,2,5,6-η)-Cyclo-octa-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-yl-idene)(tri-phenyl-phos-phane)iridium(I)
 tetra-fluorido-borate di-chloro-methane 0.8-solvate.
;
_journal_coeditor_code           WM4181
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x230064
_journal_paper_doi               10.1107/S2414314623000640
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac
;
[Ir (C8 H12) (C18 H15 P) (C6 H11 N3)] B F4, 0.8C H2 Cl2
;
_chemical_formula_moiety         'C32 H38 Ir N3 P +, B F4 -, 0.8(C H2 Cl2)'
_chemical_formula_sum            'C32.8 H39.6 B Cl1.6 F4 Ir N3 P'
_chemical_formula_weight         842.57
_chemical_name_systematic
;[(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(triphenylphosphane)iridium(I) tetrafluoridoborate dichloromethane
0.8-solvate
;
_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
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                95.258(10)
_cell_angle_beta                 101.022(9)
_cell_angle_gamma                94.954(10)
_cell_formula_units_Z            2
_cell_length_a                   10.551(3)
_cell_length_b                   12.444(4)
_cell_length_c                   13.804(5)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.823
_cell_measurement_theta_min      2.36
_cell_volume                     1761.5(10)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31123
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.653
_exptl_absorpt_coefficient_mu    4.004
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             835
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.896
_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     409
_refine_ls_number_reflns         7234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0283P)²+2.2709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0625
_reflns_number_gt                6448
_reflns_number_total             7234
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4181.cif
_cod_data_source_block           I
_cod_original_cell_volume        1761.6(10)
_cod_original_formula_sum        'C32.80 H39.60 B Cl1.60 F4 Ir N3 P'
_cod_database_code               1569785
_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   0.501
_shelx_estimated_absorpt_t_max   0.856
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir Ir1 0.47116(2) 0.28881(2) 0.65724(2) 0.01084(5) Uani d 1 . .
P P1 0.48620(10) 0.22720(7) 0.81228(7) 0.0129(2) Uani d 1 . .
Cl Cl2S 0.0421(2) 0.01421(16) 0.36372(19) 0.0789(7) Uani d 0.8 . .
F F3S 0.9219(3) 0.5389(2) 0.78303(18) 0.0328(6) Uani d 1 . .
F F4S 0.8164(2) 0.69052(19) 0.76826(18) 0.0289(6) Uani d 1 . .
F F1S 0.9941(2) 0.6736(2) 0.6995(2) 0.0326(6) Uani d 1 . .
F F2S 0.8057(2) 0.5665(2) 0.63363(17) 0.0320(6) Uani d 1 . .
N N1 0.2423(3) 0.4168(2) 0.6840(2) 0.0140(7) Uani d 1 . .
N N3 0.4195(3) 0.5201(2) 0.7218(2) 0.0143(7) Uani d 1 . .
Cl Cl1S 0.0513(3) -0.0240(2) 0.1530(2) 0.1174(11) Uani d 0.8 . .
N N2 0.3241(3) 0.5858(3) 0.7354(3) 0.0205(7) Uani d 1 . .
C C29 0.5370(4) 0.3642(3) 0.5344(3) 0.0160(8) Uani d 1 . .
H H29 0.550441 0.445313 0.545582 0.019 Uiso calc 1 . .
C C30 0.4086(4) 0.3233(3) 0.5020(3) 0.0175(8) Uani d 1 . .
H H30 0.347227 0.380257 0.494070 0.021 Uiso calc 1 . .
C C1 0.3731(4) 0.4161(3) 0.6917(3) 0.0127(8) Uani d 1 . .
C C19 0.3798(4) 0.2770(3) 0.8936(3) 0.0149(8) Uani d 1 . .
C C3 0.5541(4) 0.5679(3) 0.7448(3) 0.0195(9) Uani d 1 . .
H H3A 0.568801 0.616238 0.694949 0.029 Uiso calc 1 . .
H H3B 0.611578 0.510100 0.744217 0.029 Uiso calc 1 . .
H H3C 0.572550 0.609368 0.810643 0.029 Uiso calc 1 . .
C C26 0.6151(4) 0.1796(3) 0.6262(3) 0.0192(9) Uani d 1 . .
H H26 0.655587 0.143814 0.684740 0.023 Uiso calc 1 . .
C C18 0.7466(4) 0.3189(3) 0.8620(3) 0.0165(8) Uani d 1 . .
H H18 0.735067 0.337400 0.795859 0.020 Uiso calc 1 . .
C C25 0.4913(4) 0.1322(3) 0.5797(3) 0.0175(8) Uani d 1 . .
H H25 0.459794 0.068703 0.611381 0.021 Uiso calc 1 . .
C C20 0.3871(4) 0.3897(3) 0.9148(3) 0.0157(8) Uani d 1 . .
H H20 0.444206 0.435293 0.886935 0.019 Uiso calc 1 . .
C C13 0.6444(4) 0.2631(3) 0.8936(3) 0.0143(8) Uani d 1 . .
C C28 0.6511(4) 0.3133(3) 0.5028(3) 0.0216(9) Uani d 1 . .
H H28A 0.718341 0.371810 0.497250 0.026 Uiso calc 1 . .
H H28B 0.621125 0.272044 0.436393 0.026 Uiso calc 1 . .
C C4 0.1441(4) 0.3222(3) 0.6507(3) 0.0177(8) Uani d 1 . .
H H4 0.190505 0.256841 0.639365 0.021 Uiso calc 1 . .
C C2 0.2177(4) 0.5198(3) 0.7113(3) 0.0201(9) Uani d 1 . .
H H2 0.133529 0.540672 0.712647 0.024 Uiso calc 1 . .
C C7 0.4587(4) 0.0800(3) 0.8046(3) 0.0172(8) Uani d 1 . .
C C17 0.8647(4) 0.3474(3) 0.9264(3) 0.0207(9) Uani d 1 . .
H H17 0.933837 0.385545 0.904347 0.025 Uiso calc 1 . .
C C31 0.3584(4) 0.2175(3) 0.4384(3) 0.0213(9) Uani d 1 . .
H H31A 0.359934 0.227329 0.368231 0.026 Uiso calc 1 . .
H H31B 0.267038 0.197832 0.443132 0.026 Uiso calc 1 . .
C C24 0.2981(4) 0.2109(3) 0.9367(3) 0.0188(8) Uani d 1 . .
H H24 0.293587 0.134215 0.923943 0.023 Uiso calc 1 . .
C C16 0.8827(4) 0.3207(3) 1.0234(3) 0.0245(9) Uani d 1 . .
H H16 0.964257 0.339914 1.067295 0.029 Uiso calc 1 . .
C C12 0.5586(5) 0.0158(3) 0.8343(3) 0.0244(10) Uani d 1 . .
H H12 0.642569 0.049271 0.865717 0.029 Uiso calc 1 . .
C C14 0.6636(4) 0.2380(3) 0.9921(3) 0.0186(8) Uani d 1 . .
H H14 0.594325 0.201175 1.015180 0.022 Uiso calc 1 . .
C C23 0.2232(4) 0.2573(3) 0.9986(3) 0.0227(9) Uani d 1 . .
H H23 0.167533 0.211953 1.027880 0.027 Uiso calc 1 . .
C C32 0.4375(4) 0.1250(3) 0.4685(3) 0.0216(9) Uani d 1 . .
H H32A 0.510754 0.124779 0.433141 0.026 Uiso calc 1 . .
H H32B 0.382081 0.055348 0.447199 0.026 Uiso calc 1 . .
C C8 0.3358(5) 0.0294(3) 0.7579(3) 0.0250(10) Uani d 1 . .
H H8 0.267764 0.072071 0.735758 0.030 Uiso calc 1 . .
C C5 0.0668(4) 0.3029(3) 0.7313(3) 0.0208(9) Uani d 1 . .
H H5A 0.126737 0.297721 0.794004 0.031 Uiso calc 1 . .
H H5B 0.009148 0.235171 0.712011 0.031 Uiso calc 1 . .
H H5C 0.014971 0.363452 0.739793 0.031 Uiso calc 1 . .
C C21 0.3119(4) 0.4351(3) 0.9760(3) 0.0193(9) Uani d 1 . .
H H21 0.316717 0.511760 0.989634 0.023 Uiso calc 1 . .
C C22 0.2290(4) 0.3682(3) 1.0178(3) 0.0227(9) Uani d 1 . .
H H22 0.176535 0.399208 1.059377 0.027 Uiso calc 1 . .
C C27 0.7118(4) 0.2375(4) 0.5753(3) 0.0257(10) Uani d 1 . .
H H27A 0.753004 0.182627 0.538816 0.031 Uiso calc 1 . .
H H27B 0.780945 0.280129 0.626494 0.031 Uiso calc 1 . .
C C6 0.0561(5) 0.3377(4) 0.5533(3) 0.0363(12) Uani d 1 . .
H H6A 0.005026 0.398302 0.563865 0.055 Uiso calc 1 . .
H H6B -0.002528 0.271299 0.528881 0.055 Uiso calc 1 . .
H H6C 0.109113 0.353590 0.504214 0.055 Uiso calc 1 . .
C C15 0.7816(4) 0.2661(4) 1.0557(3) 0.0255(10) Uani d 1 . .
H H15 0.793659 0.247950 1.121984 0.031 Uiso calc 1 . .
C C9 0.3128(5) -0.0837(4) 0.7436(3) 0.0345(12) Uani d 1 . .
H H9 0.229041 -0.118159 0.713045 0.041 Uiso calc 1 . .
C C10 0.4134(6) -0.1451(3) 0.7745(3) 0.0350(12) Uani d 1 . .
H H10 0.397795 -0.222088 0.765248 0.042 Uiso calc 1 . .
B B1S 0.8842(5) 0.6174(4) 0.7206(3) 0.0215(10) Uani d 1 . .
C C11 0.5356(5) -0.0964(4) 0.8182(3) 0.0336(12) Uani d 1 . .
H H11 0.604132 -0.139631 0.837432 0.040 Uiso calc 1 . .
C C1S 0.0793(11) 0.0608(8) 0.2588(7) 0.096(4) Uani d 0.8 . .
H H1SA 0.030619 0.124132 0.245361 0.115 Uiso calc 0.8 . .
H H1SB 0.172777 0.087820 0.273980 0.115 Uiso calc 0.8 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C29 Ir1 P1 . . 157.81(11) ?
C29 Ir1 C30 . . 36.40(15) ?
C30 Ir1 P1 . . 165.57(11) ?
C1 Ir1 P1 . . 93.88(10) ?
C1 Ir1 C29 . . 93.11(14) ?
C1 Ir1 C30 . . 84.88(14) ?
C1 Ir1 C26 . . 166.98(15) ?
C1 Ir1 C25 . . 154.53(15) ?
C26 Ir1 P1 . . 88.71(11) ?
C26 Ir1 C29 . . 80.05(14) ?
C26 Ir1 C30 . . 95.73(15) ?
C25 Ir1 P1 . . 95.32(10) ?
C25 Ir1 C29 . . 87.22(14) ?
C25 Ir1 C30 . . 80.35(14) ?
C25 Ir1 C26 . . 37.09(15) ?
C19 P1 Ir1 . . 118.72(13) ?
C13 P1 Ir1 . . 113.80(12) ?
C13 P1 C19 . . 100.49(17) ?
C13 P1 C7 . . 105.03(18) ?
C7 P1 Ir1 . . 112.41(12) ?
C7 P1 C19 . . 104.83(17) ?
C1 N1 C4 . . 125.6(3) ?
C2 N1 C1 . . 108.5(3) ?
C2 N1 C4 . . 125.8(3) ?
N2 N3 C3 . . 118.4(3) ?
C1 N3 N2 . . 113.3(3) ?
C1 N3 C3 . . 128.3(3) ?
C2 N2 N3 . . 103.5(3) ?
Ir1 C29 H29 . . 113.5 ?
C30 C29 Ir1 . . 71.9(2) ?
C30 C29 H29 . . 113.5 ?
C30 C29 C28 . . 124.5(4) ?
C28 C29 Ir1 . . 112.9(3) ?
C28 C29 H29 . . 113.5 ?
Ir1 C30 H30 . . 113.9 ?
C29 C30 Ir1 . . 71.7(2) ?
C29 C30 H30 . . 113.9 ?
C29 C30 C31 . . 126.4(4) ?
C31 C30 Ir1 . . 108.6(2) ?
C31 C30 H30 . . 113.9 ?
N1 C1 Ir1 . . 127.8(3) ?
N3 C1 Ir1 . . 128.8(3) ?
N3 C1 N1 . . 103.3(3) ?
C20 C19 P1 . . 116.0(3) ?
C24 C19 P1 . . 124.7(3) ?
C24 C19 C20 . . 119.3(3) ?
N3 C3 H3A . . 109.5 ?
N3 C3 H3B . . 109.5 ?
N3 C3 H3C . . 109.5 ?
H3A C3 H3B . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
Ir1 C26 H26 . . 114.2 ?
C25 C26 Ir1 . . 70.8(2) ?
C25 C26 H26 . . 114.2 ?
C25 C26 C27 . . 125.2(4) ?
C27 C26 Ir1 . . 109.8(3) ?
C27 C26 H26 . . 114.2 ?
C13 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C17 C18 C13 . . 120.3(4) ?
Ir1 C25 H25 . . 113.6 ?
C26 C25 Ir1 . . 72.1(2) ?
C26 C25 H25 . . 113.6 ?
C26 C25 C32 . . 124.4(4) ?
C32 C25 Ir1 . . 112.4(2) ?
C32 C25 H25 . . 113.6 ?
C19 C20 H20 . . 119.8 ?
C21 C20 C19 . . 120.4(4) ?
C21 C20 H20 . . 119.8 ?
C18 C13 P1 . . 121.7(3) ?
C18 C13 C14 . . 118.6(4) ?
C14 C13 P1 . . 119.6(3) ?
C29 C28 H28A . . 109.0 ?
C29 C28 H28B . . 109.0 ?
C29 C28 C27 . . 113.0(3) ?
H28A C28 H28B . . 107.8 ?
C27 C28 H28A . . 109.0 ?
C27 C28 H28B . . 109.0 ?
N1 C4 H4 . . 108.2 ?
N1 C4 C5 . . 110.0(3) ?
N1 C4 C6 . . 110.6(3) ?
C5 C4 H4 . . 108.2 ?
C6 C4 H4 . . 108.2 ?
C6 C4 C5 . . 111.6(3) ?
N1 C2 H2 . . 124.3 ?
N2 C2 N1 . . 111.5(3) ?
N2 C2 H2 . . 124.3 ?
C12 C7 P1 . . 122.4(3) ?
C12 C7 C8 . . 119.1(4) ?
C8 C7 P1 . . 118.1(3) ?
C18 C17 H17 . . 119.8 ?
C18 C17 C16 . . 120.4(4) ?
C16 C17 H17 . . 119.8 ?
C30 C31 H31A . . 109.0 ?
C30 C31 H31B . . 109.0 ?
C30 C31 C32 . . 112.8(3) ?
H31A C31 H31B . . 107.8 ?
C32 C31 H31A . . 109.0 ?
C32 C31 H31B . . 109.0 ?
C19 C24 H24 . . 120.0 ?
C23 C24 C19 . . 119.9(4) ?
C23 C24 H24 . . 120.0 ?
C17 C16 H16 . . 120.1 ?
C15 C16 C17 . . 119.7(4) ?
C15 C16 H16 . . 120.1 ?
C7 C12 H12 . . 119.9 ?
C11 C12 C7 . . 120.3(4) ?
C11 C12 H12 . . 119.9 ?
C13 C14 H14 . . 119.6 ?
C15 C14 C13 . . 120.7(4) ?
C15 C14 H14 . . 119.6 ?
C24 C23 H23 . . 119.7 ?
C22 C23 C24 . . 120.6(4) ?
C22 C23 H23 . . 119.7 ?
C25 C32 H32A . . 108.8 ?
C25 C32 H32B . . 108.8 ?
C31 C32 C25 . . 113.6(3) ?
C31 C32 H32A . . 108.8 ?
C31 C32 H32B . . 108.8 ?
H32A C32 H32B . . 107.7 ?
C7 C8 H8 . . 119.9 ?
C9 C8 C7 . . 120.2(4) ?
C9 C8 H8 . . 119.9 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C20 C21 H21 . . 120.1 ?
C20 C21 C22 . . 119.8(4) ?
C22 C21 H21 . . 120.1 ?
C23 C22 C21 . . 119.9(4) ?
C23 C22 H22 . . 120.1 ?
C21 C22 H22 . . 120.1 ?
C26 C27 C28 . . 113.5(3) ?
C26 C27 H27A . . 108.9 ?
C26 C27 H27B . . 108.9 ?
C28 C27 H27A . . 108.9 ?
C28 C27 H27B . . 108.9 ?
H27A C27 H27B . . 107.7 ?
C4 C6 H6A . . 109.5 ?
C4 C6 H6B . . 109.5 ?
C4 C6 H6C . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C16 C15 H15 . . 119.9 ?
C14 C15 C16 . . 120.2(4) ?
C14 C15 H15 . . 119.9 ?
C8 C9 H9 . . 120.3 ?
C10 C9 C8 . . 119.4(5) ?
C10 C9 H9 . . 120.3 ?
C9 C10 H10 . . 119.5 ?
C11 C10 C9 . . 121.0(4) ?
C11 C10 H10 . . 119.5 ?
F3S B1S F4S . . 109.3(3) ?
F3S B1S F1S . . 109.5(4) ?
F1S B1S F4S . . 109.0(4) ?
F2S B1S F3S . . 108.8(4) ?
F2S B1S F4S . . 110.3(4) ?
F2S B1S F1S . . 110.0(3) ?
C12 C11 H11 . . 120.0 ?
C10 C11 C12 . . 120.0(4) ?
C10 C11 H11 . . 120.0 ?
Cl2S C1S H1SA . . 107.5 ?
Cl2S C1S H1SB . . 107.5 ?
Cl1S C1S Cl2S . . 119.2(5) ?
Cl1S C1S H1SA . . 107.5 ?
Cl1S C1S H1SB . . 107.5 ?
H1SA C1S H1SB . . 107.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ir1 P1 . 2.3207(12) ?
Ir1 C29 . 2.207(4) ?
Ir1 C30 . 2.211(4) ?
Ir1 C1 . 2.034(4) ?
Ir1 C26 . 2.198(4) ?
Ir1 C25 . 2.183(3) ?
P1 C19 . 1.839(4) ?
P1 C13 . 1.819(4) ?
P1 C7 . 1.820(4) ?
Cl2S C1S . 1.709(10) ?
F3S B1S . 1.395(5) ?
F4S B1S . 1.398(5) ?
F1S B1S . 1.395(5) ?
F2S B1S . 1.385(5) ?
N1 C1 . 1.364(5) ?
N1 C4 . 1.477(5) ?
N1 C2 . 1.362(5) ?
N3 N2 . 1.379(4) ?
N3 C1 . 1.343(5) ?
N3 C3 . 1.456(5) ?
Cl1S C1S . 1.683(9) ?
N2 C2 . 1.302(5) ?
C29 H29 . 1.0000 ?
C29 C30 . 1.380(6) ?
C29 C28 . 1.524(5) ?
C30 H30 . 1.0000 ?
C30 C31 . 1.508(5) ?
C19 C20 . 1.398(5) ?
C19 C24 . 1.391(5) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
C26 H26 . 1.0000 ?
C26 C25 . 1.394(6) ?
C26 C27 . 1.515(6) ?
C18 H18 . 0.9500 ?
C18 C13 . 1.393(5) ?
C18 C17 . 1.383(6) ?
C25 H25 . 1.0000 ?
C25 C32 . 1.523(5) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.382(5) ?
C13 C14 . 1.405(5) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C27 . 1.528(6) ?
C4 H4 . 1.0000 ?
C4 C5 . 1.524(5) ?
C4 C6 . 1.520(6) ?
C2 H2 . 0.9500 ?
C7 C12 . 1.399(6) ?
C7 C8 . 1.399(6) ?
C17 H17 . 0.9500 ?
C17 C16 . 1.391(6) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 C32 . 1.522(6) ?
C24 H24 . 0.9500 ?
C24 C23 . 1.391(5) ?
C16 H16 . 0.9500 ?
C16 C15 . 1.382(6) ?
C12 H12 . 0.9500 ?
C12 C11 . 1.386(6) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.376(6) ?
C23 H23 . 0.9500 ?
C23 C22 . 1.375(6) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C8 H8 . 0.9500 ?
C8 C9 . 1.396(6) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C21 H21 . 0.9500 ?
C21 C22 . 1.395(6) ?
C22 H22 . 0.9500 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C15 H15 . 0.9500 ?
C9 H9 . 0.9500 ?
C9 C10 . 1.385(7) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.377(7) ?
C11 H11 . 0.9500 ?
C1S H1SA . 0.9900 ?
C1S H1SB . 0.9900 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2 F3S 1_455 0.95 2.60 3.471(5) 152.7 yes
C2 H2 F1S 1_455 0.95 2.30 3.154(5) 148.7 yes
C5 H5C F3S 1_455 0.98 2.54 3.505(5) 168.7 yes
C6 H6C F2S 2_666 0.98 2.50 3.451(5) 162.6 yes
C10 H10 N2 1_545 0.95 2.42 3.364(6) 171.5 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ir1 P1 C19 C20 . . . . -56.0(3) ?
Ir1 P1 C19 C24 . . . . 126.2(3) ?
Ir1 P1 C13 C18 . . . . -2.3(3) ?
Ir1 P1 C13 C14 . . . . 175.2(3) ?
Ir1 P1 C7 C12 . . . . 108.8(3) ?
Ir1 P1 C7 C8 . . . . -64.6(3) ?
Ir1 C29 C30 C31 . . . . -99.9(4) ?
Ir1 C29 C28 C27 . . . . -11.3(4) ?
Ir1 C30 C31 C32 . . . . -38.6(4) ?
Ir1 C26 C25 C32 . . . . 105.3(3) ?
Ir1 C26 C27 C28 . . . . -36.6(4) ?
Ir1 C25 C32 C31 . . . . -11.4(4) ?
P1 C19 C20 C21 . . . . -179.4(3) ?
P1 C19 C24 C23 . . . . 178.9(3) ?
P1 C13 C14 C15 . . . . -178.8(3) ?
P1 C7 C12 C11 . . . . -173.8(3) ?
P1 C7 C8 C9 . . . . 175.3(3) ?
N3 N2 C2 N1 . . . . 0.2(4) ?
N2 N3 C1 Ir1 . . . . 177.9(3) ?
N2 N3 C1 N1 . . . . 1.2(4) ?
C29 C30 C31 C32 . . . . 41.9(5) ?
C29 C28 C27 C26 . . . . 31.9(5) ?
C30 C29 C28 C27 . . . . -94.5(5) ?
C30 C31 C32 C25 . . . . 33.8(5) ?
C1 N1 C4 C5 . . . . 121.8(4) ?
C1 N1 C4 C6 . . . . -114.5(4) ?
C1 N1 C2 N2 . . . . 0.5(4) ?
C1 N3 N2 C2 . . . . -0.9(4) ?
C19 P1 C13 C18 . . . . -130.4(3) ?
C19 P1 C13 C14 . . . . 47.2(3) ?
C19 P1 C7 C12 . . . . -120.9(3) ?
C19 P1 C7 C8 . . . . 65.7(3) ?
C19 C20 C21 C22 . . . . 0.6(6) ?
C19 C24 C23 C22 . . . . 0.0(6) ?
C3 N3 N2 C2 . . . . -178.4(3) ?
C3 N3 C1 Ir1 . . . . -4.9(5) ?
C3 N3 C1 N1 . . . . 178.4(3) ?
C26 C25 C32 C31 . . . . -94.5(5) ?
C18 C13 C14 C15 . . . . -1.2(6) ?
C18 C17 C16 C15 . . . . -0.6(6) ?
C25 C26 C27 C28 . . . . 43.4(5) ?
C20 C19 C24 C23 . . . . 1.2(6) ?
C20 C21 C22 C23 . . . . 0.6(6) ?
C13 P1 C19 C20 . . . . 68.7(3) ?
C13 P1 C19 C24 . . . . -109.1(4) ?
C13 P1 C7 C12 . . . . -15.4(4) ?
C13 P1 C7 C8 . . . . 171.2(3) ?
C13 C18 C17 C16 . . . . 0.1(6) ?
C13 C14 C15 C16 . . . . 0.7(6) ?
C28 C29 C30 Ir1 . . . . 105.8(4) ?
C28 C29 C30 C31 . . . . 5.9(6) ?
C4 N1 C1 Ir1 . . . . 1.7(5) ?
C4 N1 C1 N3 . . . . 178.4(3) ?
C4 N1 C2 N2 . . . . -178.9(3) ?
C2 N1 C1 Ir1 . . . . -177.7(3) ?
C2 N1 C1 N3 . . . . -1.1(4) ?
C2 N1 C4 C5 . . . . -58.9(5) ?
C2 N1 C4 C6 . . . . 64.9(5) ?
C7 P1 C19 C20 . . . . 177.5(3) ?
C7 P1 C19 C24 . . . . -0.3(4) ?
C7 P1 C13 C18 . . . . 121.0(3) ?
C7 P1 C13 C14 . . . . -61.5(3) ?
C7 C12 C11 C10 . . . . -1.2(6) ?
C7 C8 C9 C10 . . . . -1.2(6) ?
C17 C18 C13 P1 . . . . 178.3(3) ?
C17 C18 C13 C14 . . . . 0.8(5) ?
C17 C16 C15 C14 . . . . 0.2(6) ?
C24 C19 C20 C21 . . . . -1.5(6) ?
C24 C23 C22 C21 . . . . -0.9(6) ?
C12 C7 C8 C9 . . . . 1.6(6) ?
C8 C7 C12 C11 . . . . -0.4(6) ?
C8 C9 C10 C11 . . . . -0.4(6) ?
C27 C26 C25 Ir1 . . . . -101.1(4) ?
C27 C26 C25 C32 . . . . 4.2(6) ?
C9 C10 C11 C12 . . . . 1.6(6) ?
