#------------------------------------------------------------------------------
#$Date: 2022-07-23 07:25:38 +0300 (Sat, 23 Jul 2022) $
#$Revision: 276906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567380.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_1567380
loop_
_publ_author_name
'Rushlow, Joshua'
'Astashkin, Andrei V.'
'Albert, Daniel R.'
'Rajaseelan, Edward'
_publ_section_title
;
 [(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-κP)iridium(I)
 tetrafluoridoborate dichloromethane monosolvate
;
_journal_coeditor_code           WM4168
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x220685
_journal_paper_doi               10.1107/S241431462200685X
_journal_volume                  7
_journal_year                    2022
_chemical_formula_iupac
'[Ir(C8 H12) (C6 H11 N3) (C18 H33 P)] B F4, C H2 Cl2'
_chemical_formula_moiety         'C32 H56 Ir N3 P +, B F4 -, C H2 Cl2'
_chemical_formula_sum            'C33 H58 B Cl2 F4 Ir N3 P'
_chemical_formula_weight         877.70
_chemical_name_systematic
;[(1,2,5,6-η)-Cycloocta-1,5-diene](4-isopropyl-1-methyl-1,2,4-triazol-5-ylidene)(tricyclohexylphosphane-κP)iridium(I) tetrafluoridoborate
dichloromethane monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_cell_angle_alpha                90
_cell_angle_beta                 118.095(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.832(5)
_cell_length_b                   10.2608(15)
_cell_length_c                   22.034(3)
_cell_measurement_reflns_used    9640
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.09
_cell_measurement_theta_min      2.47
_cell_volume                     7146.6(18)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al.,  2015)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            151141
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.200
_diffrn_reflns_theta_min         1.288
_exptl_absorpt_coefficient_mu    3.980
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       plate
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.689
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7958
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0219
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0234P)²+23.3944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                7086
_reflns_number_total             7958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4168sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        7146.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1567380
_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   0.413
_shelx_estimated_absorpt_t_max   0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_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 0.37947(2) 0.36533(2) 0.66268(2) 0.01104(4) Uani d 1 . .
P P1 0.39296(2) 0.44263(6) 0.77266(3) 0.01133(12) Uani d 1 . .
Cl Cl2S 0.40895(2) 1.15711(8) 0.42611(4) 0.02888(16) Uani d 1 . .
Cl Cl1S 0.32454(3) 1.06150(10) 0.33196(5) 0.0487(2) Uani d 1 . .
F F4 0.33674(6) 0.95299(19) 0.51922(11) 0.0381(5) Uani d 1 . .
N N1 0.29702(7) 0.2187(2) 0.62775(11) 0.0165(5) Uani d 1 . .
N N3 0.28433(7) 0.4161(2) 0.59694(11) 0.0148(4) Uani d 1 . .
F F2 0.34763(10) 0.7797(2) 0.46717(12) 0.0665(8) Uani d 1 . .
F F3 0.40161(8) 0.8615(2) 0.56303(16) 0.0674(8) Uani d 1 . .
C C19 0.31703(8) 0.3312(2) 0.63092(13) 0.0140(5) Uani d 1 . .
N N2 0.25339(7) 0.2280(2) 0.59297(12) 0.0206(5) Uani d 1 . .
F F1 0.34932(10) 0.7542(3) 0.56918(13) 0.0762(9) Uani d 1 . .
C C1 0.41482(8) 0.6111(2) 0.79339(13) 0.0133(5) Uani d 1 . .
H H1 0.409073 0.642915 0.831081 0.016 Uiso calc 1 . .
C C7 0.43280(8) 0.3465(2) 0.84639(13) 0.0124(5) Uani d 1 . .
H H7 0.460500 0.366415 0.847728 0.015 Uiso calc 1 . .
C C13 0.34343(8) 0.4505(2) 0.78081(13) 0.0141(5) Uani d 1 . .
H H13 0.320559 0.472551 0.733675 0.017 Uiso calc 1 . .
C C6 0.46335(8) 0.6214(2) 0.82126(11) 0.0148(5) Uani d 1 . .
H H6A 0.478006 0.573466 0.865319 0.018 Uiso calc 1 . .
H H6B 0.471149 0.580549 0.788106 0.018 Uiso calc 1 . .
C C12 0.42781(8) 0.1971(2) 0.83749(13) 0.0150(5) Uani d 1 . .
H H12A 0.401002 0.169971 0.836486 0.018 Uiso calc 1 . .
H H12B 0.426543 0.171706 0.793210 0.018 Uiso calc 1 . .
C C2 0.38961(8) 0.7009(2) 0.73112(14) 0.0163(5) Uani d 1 . .
H H2A 0.391499 0.666680 0.690660 0.020 Uiso calc 1 . .
H H2B 0.359446 0.700389 0.720122 0.020 Uiso calc 1 . .
C C21 0.31663(9) 0.0937(3) 0.65715(15) 0.0221(6) Uani d 1 . .
H H21A 0.310806 0.031417 0.620001 0.033 Uiso calc 1 . .
H H21B 0.304984 0.060358 0.686421 0.033 Uiso calc 1 . .
H H21C 0.347268 0.105237 0.684765 0.033 Uiso calc 1 . .
C C25 0.44696(8) 0.3374(3) 0.69905(14) 0.0167(5) Uani d 1 . .
H H25 0.465054 0.353427 0.749386 0.020 Uiso calc 1 . .
C C8 0.43839(8) 0.3886(3) 0.91742(13) 0.0158(5) Uani d 1 . .
H H8A 0.443145 0.483866 0.922958 0.019 Uiso calc 1 . .
H H8B 0.412273 0.368539 0.920393 0.019 Uiso calc 1 . .
C C23 0.26856(9) 0.5766(3) 0.50488(14) 0.0224(6) Uani d 1 . .
H H23A 0.237706 0.572301 0.485058 0.034 Uiso calc 1 . .
H H23B 0.278255 0.509140 0.484080 0.034 Uiso calc 1 . .
H H23C 0.276744 0.662600 0.495709 0.034 Uiso calc 1 . .
C C11 0.46487(9) 0.1279(2) 0.89647(13) 0.0158(5) Uani d 1 . .
H H11A 0.460147 0.032577 0.891400 0.019 Uiso calc 1 . .
H H11B 0.491179 0.147151 0.893945 0.019 Uiso calc 1 . .
C C9 0.47579(9) 0.3179(3) 0.97497(13) 0.0172(5) Uani d 1 . .
H H9A 0.478191 0.343834 1.019954 0.021 Uiso calc 1 . .
H H9B 0.502223 0.343751 0.974335 0.021 Uiso calc 1 . .
C C18 0.34015(9) 0.5541(3) 0.82801(14) 0.0193(6) Uani d 1 . .
H H18A 0.346227 0.640997 0.815137 0.023 Uiso calc 1 . .
H H18B 0.361480 0.536406 0.876193 0.023 Uiso calc 1 . .
C C20 0.24711(8) 0.3498(3) 0.57501(14) 0.0185(6) Uani d 1 . .
H H20 0.219940 0.388176 0.549698 0.022 Uiso calc 1 . .
C C26 0.43439(8) 0.4508(3) 0.65866(11) 0.0168(5) Uani d 1 . .
H H26 0.444608 0.531772 0.687085 0.020 Uiso calc 1 . .
C C32 0.45361(9) 0.2064(3) 0.67450(14) 0.0192(6) Uani d 1 . .
H H32A 0.452366 0.137592 0.705011 0.023 Uiso calc 1 . .
H H32B 0.482169 0.203978 0.677949 0.023 Uiso calc 1 . .
C C4 0.45350(9) 0.8468(3) 0.76842(15) 0.0197(6) Uani d 1 . .
H H4A 0.463430 0.938160 0.778773 0.024 Uiso calc 1 . .
H H4B 0.459077 0.815192 0.731018 0.024 Uiso calc 1 . .
C C14 0.33119(8) 0.3160(3) 0.79709(14) 0.0160(5) Uani d 1 . .
H H14A 0.332548 0.250194 0.765315 0.019 Uiso calc 1 . .
H H14B 0.351701 0.290493 0.844618 0.019 Uiso calc 1 . .
C C30 0.37730(9) 0.2283(3) 0.58452(13) 0.0177(5) Uani d 1 . .
H H30 0.355490 0.158421 0.572558 0.021 Uiso calc 1 . .
C C10 0.47030(9) 0.1703(3) 0.96657(14) 0.0179(5) Uani d 1 . .
H H10A 0.495397 0.126619 1.003385 0.022 Uiso calc 1 . .
H H10B 0.445176 0.143510 0.971083 0.022 Uiso calc 1 . .
C C16 0.28327(10) 0.4211(3) 0.83670(16) 0.0258(6) Uani d 1 . .
H H16A 0.253819 0.424430 0.829333 0.031 Uiso calc 1 . .
H H16B 0.301900 0.397242 0.885332 0.031 Uiso calc 1 . .
C C22 0.28870(9) 0.5548(3) 0.58210(14) 0.0174(5) Uani d 1 . .
H H22 0.319547 0.575082 0.602327 0.021 Uiso calc 1 . .
C C15 0.28669(9) 0.3177(3) 0.78991(16) 0.0231(6) Uani d 1 . .
H H15A 0.265871 0.336313 0.741537 0.028 Uiso calc 1 . .
H H15B 0.280048 0.231093 0.802164 0.028 Uiso calc 1 . .
C C29 0.36078(9) 0.3470(3) 0.55232(13) 0.0181(6) Uani d 1 . .
H H29 0.329489 0.346033 0.521651 0.022 Uiso calc 1 . .
C C5 0.47773(9) 0.7629(3) 0.83248(14) 0.0187(6) Uani d 1 . .
H H5A 0.508287 0.766504 0.846153 0.022 Uiso calc 1 . .
H H5B 0.473836 0.799412 0.870709 0.022 Uiso calc 1 . .
C C31 0.42068(9) 0.1769(3) 0.60030(14) 0.0205(6) Uani d 1 . .
H H31A 0.429634 0.217383 0.568440 0.025 Uiso calc 1 . .
H H31B 0.419020 0.081538 0.592699 0.025 Uiso calc 1 . .
C C3 0.40612(9) 0.8415(3) 0.74491(14) 0.0192(6) Uani d 1 . .
H H3A 0.390892 0.893617 0.702391 0.023 Uiso calc 1 . .
H H3B 0.400367 0.880384 0.780789 0.023 Uiso calc 1 . .
C C24 0.26977(9) 0.6436(3) 0.61597(14) 0.0218(6) Uani d 1 . .
H H24A 0.275798 0.734726 0.610367 0.033 Uiso calc 1 . .
H H24B 0.282248 0.622876 0.665071 0.033 Uiso calc 1 . .
H H24C 0.239084 0.630457 0.594223 0.033 Uiso calc 1 . .
C C28 0.38413(9) 0.4454(3) 0.53192(14) 0.0221(6) Uani d 1 . .
H H28A 0.368542 0.529057 0.520982 0.026 Uiso calc 1 . .
H H28B 0.384614 0.414669 0.489710 0.026 Uiso calc 1 . .
C C27 0.42968(9) 0.4688(3) 0.58804(14) 0.0218(6) Uani d 1 . .
H H27A 0.448791 0.407585 0.581380 0.026 Uiso calc 1 . .
H H27B 0.438268 0.558577 0.583636 0.026 Uiso calc 1 . .
C C17 0.29586(10) 0.5546(3) 0.82245(16) 0.0252(6) Uani d 1 . .
H H17A 0.295162 0.618232 0.855678 0.030 Uiso calc 1 . .
H H17B 0.275024 0.582953 0.775659 0.030 Uiso calc 1 . .
B B1 0.35915(13) 0.8357(4) 0.53007(19) 0.0317(8) Uani d 1 . .
C C1S 0.36391(13) 1.0744(5) 0.4171(2) 0.0568(12) Uani d 1 . .
H H1SA 0.372205 0.985789 0.436656 0.068 Uiso calc 1 . .
H H1SB 0.352286 1.120661 0.443906 0.068 Uiso calc 1 . .
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
C19 Ir1 P1 . . 94.07(7) ?
C19 Ir1 C25 . . 162.50(10) ?
C19 Ir1 C26 . . 156.41(10) ?
C19 Ir1 C30 . . 89.60(10) ?
C19 Ir1 C29 . . 83.82(10) ?
C25 Ir1 P1 . . 90.64(7) ?
C25 Ir1 C26 . . 37.45(10) ?
C25 Ir1 C30 . . 80.07(10) ?
C25 Ir1 C29 . . 95.89(10) ?
C26 Ir1 P1 . . 98.76(6) ?
C26 Ir1 C30 . . 85.73(9) ?
C26 Ir1 C29 . . 78.59(9) ?
C30 Ir1 P1 . . 158.38(7) ?
C30 Ir1 C29 . . 36.92(10) ?
C29 Ir1 P1 . . 164.70(7) ?
C1 P1 Ir1 . . 114.85(8) ?
C1 P1 C13 . . 104.19(11) ?
C7 P1 Ir1 . . 114.70(8) ?
C7 P1 C1 . . 102.49(11) ?
C7 P1 C13 . . 108.17(12) ?
C13 P1 Ir1 . . 111.52(8) ?
C19 N1 N2 . . 113.9(2) ?
C19 N1 C21 . . 126.8(2) ?
N2 N1 C21 . . 119.3(2) ?
C19 N3 C20 . . 108.6(2) ?
C19 N3 C22 . . 125.4(2) ?
C20 N3 C22 . . 125.9(2) ?
N1 C19 Ir1 . . 129.73(19) ?
N1 C19 N3 . . 102.8(2) ?
N3 C19 Ir1 . . 126.77(19) ?
C20 N2 N1 . . 103.0(2) ?
P1 C1 H1 . . 106.2 ?
C6 C1 P1 . . 115.09(17) ?
C6 C1 H1 . . 106.2 ?
C2 C1 P1 . . 109.51(17) ?
C2 C1 H1 . . 106.2 ?
C2 C1 C6 . . 112.9(2) ?
P1 C7 H7 . . 105.1 ?
C12 C7 P1 . . 114.79(17) ?
C12 C7 H7 . . 105.1 ?
C8 C7 P1 . . 114.64(17) ?
C8 C7 H7 . . 105.1 ?
C8 C7 C12 . . 111.0(2) ?
P1 C13 H13 . . 105.1 ?
C18 C13 P1 . . 118.41(18) ?
C18 C13 H13 . . 105.1 ?
C18 C13 C14 . . 110.1(2) ?
C14 C13 P1 . . 111.79(17) ?
C14 C13 H13 . . 105.1 ?
C1 C6 H6A . . 109.4 ?
C1 C6 H6B . . 109.4 ?
H6A C6 H6B . . 108.0 ?
C5 C6 C1 . . 111.1(2) ?
C5 C6 H6A . . 109.4 ?
C5 C6 H6B . . 109.4 ?
C7 C12 H12A . . 109.5 ?
C7 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C11 C12 C7 . . 110.5(2) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C1 C2 H2A . . 109.2 ?
C1 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C3 C2 C1 . . 112.1(2) ?
C3 C2 H2A . . 109.2 ?
C3 C2 H2B . . 109.2 ?
N1 C21 H21A . . 109.5 ?
N1 C21 H21B . . 109.5 ?
N1 C21 H21C . . 109.5 ?
H21A C21 H21B . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
Ir1 C25 H25 . . 114.5 ?
C26 C25 Ir1 . . 71.87(15) ?
C26 C25 H25 . . 114.5 ?
C26 C25 C32 . . 124.7(2) ?
C32 C25 Ir1 . . 108.68(18) ?
C32 C25 H25 . . 114.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C9 C8 C7 . . 110.7(2) ?
C9 C8 H8A . . 109.5 ?
C9 C8 H8B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
C22 C23 H23C . . 109.5 ?
C12 C11 H11A . . 109.2 ?
C12 C11 H11B . . 109.2 ?
H11A C11 H11B . . 107.9 ?
C10 C11 C12 . . 112.0(2) ?
C10 C11 H11A . . 109.2 ?
C10 C11 H11B . . 109.2 ?
C8 C9 H9A . . 109.4 ?
C8 C9 H9B . . 109.4 ?
C8 C9 C10 . . 111.0(2) ?
H9A C9 H9B . . 108.0 ?
C10 C9 H9A . . 109.4 ?
C10 C9 H9B . . 109.4 ?
C13 C18 H18A . . 109.5 ?
C13 C18 H18B . . 109.5 ?
C13 C18 C17 . . 110.8(2) ?
H18A C18 H18B . . 108.1 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
N3 C20 H20 . . 124.1 ?
N2 C20 N3 . . 111.8(2) ?
N2 C20 H20 . . 124.1 ?
Ir1 C26 H26 . . 112.2 ?
C25 C26 Ir1 . . 70.68(15) ?
C25 C26 H26 . . 112.2 ?
C25 C26 C27 . . 127.4(2) ?
C27 C26 Ir1 . . 115.31(17) ?
C27 C26 H26 . . 112.2 ?
C25 C32 H32A . . 109.0 ?
C25 C32 H32B . . 109.0 ?
C25 C32 C31 . . 112.7(2) ?
H32A C32 H32B . . 107.8 ?
C31 C32 H32A . . 109.0 ?
C31 C32 H32B . . 109.0 ?
H4A C4 H4B . . 108.1 ?
C5 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
C3 C4 C5 . . 110.6(2) ?
C13 C14 H14A . . 109.4 ?
C13 C14 H14B . . 109.4 ?
H14A C14 H14B . . 108.0 ?
C15 C14 C13 . . 111.3(2) ?
C15 C14 H14A . . 109.4 ?
C15 C14 H14B . . 109.4 ?
Ir1 C30 H30 . . 113.6 ?
C29 C30 Ir1 . . 71.89(15) ?
C29 C30 H30 . . 113.6 ?
C29 C30 C31 . . 124.3(3) ?
C31 C30 Ir1 . . 112.85(17) ?
C31 C30 H30 . . 113.6 ?
C11 C10 C9 . . 110.7(2) ?
C11 C10 H10A . . 109.5 ?
C11 C10 H10B . . 109.5 ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
H16A C16 H16B . . 108.0 ?
C15 C16 H16A . . 109.4 ?
C15 C16 H16B . . 109.4 ?
C17 C16 H16A . . 109.4 ?
C17 C16 H16B . . 109.4 ?
C17 C16 C15 . . 111.2(2) ?
N3 C22 C23 . . 110.1(2) ?
N3 C22 H22 . . 108.1 ?
N3 C22 C24 . . 110.4(2) ?
C23 C22 H22 . . 108.1 ?
C23 C22 C24 . . 111.9(2) ?
C24 C22 H22 . . 108.1 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
C16 C15 C14 . . 110.5(2) ?
C16 C15 H15A . . 109.5 ?
C16 C15 H15B . . 109.5 ?
H15A C15 H15B . . 108.1 ?
Ir1 C29 H29 . . 114.1 ?
C30 C29 Ir1 . . 71.19(15) ?
C30 C29 H29 . . 114.1 ?
C30 C29 C28 . . 125.1(3) ?
C28 C29 Ir1 . . 110.39(18) ?
C28 C29 H29 . . 114.1 ?
C6 C5 C4 . . 112.7(2) ?
C6 C5 H5A . . 109.0 ?
C6 C5 H5B . . 109.0 ?
C4 C5 H5A . . 109.0 ?
C4 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
C32 C31 H31A . . 109.3 ?
C32 C31 H31B . . 109.3 ?
C30 C31 C32 . . 111.6(2) ?
C30 C31 H31A . . 109.3 ?
C30 C31 H31B . . 109.3 ?
H31A C31 H31B . . 108.0 ?
C2 C3 H3A . . 109.3 ?
C2 C3 H3B . . 109.3 ?
C4 C3 C2 . . 111.4(2) ?
C4 C3 H3A . . 109.3 ?
C4 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
C22 C24 H24A . . 109.5 ?
C22 C24 H24B . . 109.5 ?
C22 C24 H24C . . 109.5 ?
H24A C24 H24B . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C29 C28 H28A . . 108.9 ?
C29 C28 H28B . . 108.9 ?
C29 C28 C27 . . 113.2(2) ?
H28A C28 H28B . . 107.8 ?
C27 C28 H28A . . 108.9 ?
C27 C28 H28B . . 108.9 ?
C26 C27 C28 . . 112.0(2) ?
C26 C27 H27A . . 109.2 ?
C26 C27 H27B . . 109.2 ?
C28 C27 H27A . . 109.2 ?
C28 C27 H27B . . 109.2 ?
H27A C27 H27B . . 107.9 ?
C18 C17 H17A . . 109.2 ?
C18 C17 H17B . . 109.2 ?
C16 C17 C18 . . 112.2(2) ?
C16 C17 H17A . . 109.2 ?
C16 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
F2 B1 F4 . . 108.1(3) ?
F3 B1 F4 . . 109.2(3) ?
F3 B1 F2 . . 110.3(4) ?
F1 B1 F4 . . 109.7(3) ?
F1 B1 F2 . . 109.8(3) ?
F1 B1 F3 . . 109.7(3) ?
Cl2S C1S H1SA . . 108.9 ?
Cl2S C1S H1SB . . 108.9 ?
Cl1S C1S Cl2S . . 113.3(2) ?
Cl1S C1S H1SA . . 108.9 ?
Cl1S C1S H1SB . . 108.9 ?
H1SA C1S H1SB . . 107.7 ?
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 . 2.3732(7) ?
Ir1 C19 . 2.035(3) ?
Ir1 C25 . 2.179(3) ?
Ir1 C26 . 2.194(3) ?
Ir1 C30 . 2.196(3) ?
Ir1 C29 . 2.205(3) ?
P1 C1 . 1.863(3) ?
P1 C7 . 1.862(3) ?
P1 C13 . 1.868(3) ?
Cl2S C1S . 1.750(4) ?
Cl1S C1S . 1.742(4) ?
F4 B1 . 1.403(5) ?
N1 C19 . 1.343(3) ?
N1 N2 . 1.383(3) ?
N1 C21 . 1.460(3) ?
N3 C19 . 1.366(3) ?
N3 C20 . 1.367(3) ?
N3 C22 . 1.484(3) ?
F2 B1 . 1.372(4) ?
F3 B1 . 1.368(5) ?
N2 C20 . 1.298(4) ?
F1 B1 . 1.361(4) ?
C1 H1 . 1.0000 ?
C1 C6 . 1.551(4) ?
C1 C2 . 1.543(3) ?
C7 H7 . 1.0000 ?
C7 C12 . 1.546(3) ?
C7 C8 . 1.543(3) ?
C13 H13 . 1.0000 ?
C13 C18 . 1.530(4) ?
C13 C14 . 1.541(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C5 . 1.522(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 C11 . 1.527(3) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 C3 . 1.534(4) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C25 H25 . 1.0000 ?
C25 C26 . 1.404(4) ?
C25 C32 . 1.510(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 C9 . 1.526(4) ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C23 C22 . 1.520(4) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C10 . 1.526(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.528(4) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 C17 . 1.533(4) ?
C20 H20 . 0.9500 ?
C26 H26 . 1.0000 ?
C26 C27 . 1.496(3) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 C31 . 1.530(4) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C5 . 1.528(4) ?
C4 C3 . 1.525(4) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.527(4) ?
C30 H30 . 1.0000 ?
C30 C29 . 1.394(4) ?
C30 C31 . 1.519(4) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C15 . 1.524(4) ?
C16 C17 . 1.520(4) ?
C22 H22 . 1.0000 ?
C22 C24 . 1.525(4) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C29 H29 . 1.0000 ?
C29 C28 . 1.509(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C24 H24A . 0.9800 ?
C24 H24B . 0.9800 ?
C24 H24C . 0.9800 ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C27 . 1.533(4) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
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 H2A F1 . 0.99 2.54 3.204(4) 124.4 yes
C23 H23C F1 . 0.98 2.51 3.137(4) 121.6 yes
C20 H20 F4 7_566 0.95 2.49 3.400(3) 161.2 yes
C30 H30 F4 1_545 1.00 2.35 3.192(3) 141.1 yes
C16 H16B F2 6_566 0.99 2.54 3.404(4) 145.7 yes
C22 H22 F1 . 1.00 2.41 3.094(4) 125.4 yes
C31 H31B F3 1_545 0.99 2.35 3.330(4) 169.5 yes
C1S H1SA F2 . 0.99 2.50 3.362(5) 145.3 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 C1 C6 . . . . -83.03(17) ?
Ir1 P1 C1 C2 . . . . 45.38(19) ?
Ir1 P1 C7 C12 . . . . -44.1(2) ?
Ir1 P1 C7 C8 . . . . -174.36(15) ?
Ir1 P1 C13 C18 . . . . -149.88(17) ?
Ir1 P1 C13 C14 . . . . 80.59(18) ?
Ir1 C25 C26 C27 . . . . -107.6(3) ?
Ir1 C25 C32 C31 . . . . 41.4(3) ?
Ir1 C26 C27 C28 . . . . 10.0(3) ?
Ir1 C30 C29 C28 . . . . 102.2(3) ?
Ir1 C30 C31 C32 . . . . 13.9(3) ?
Ir1 C29 C28 C27 . . . . 36.2(3) ?
P1 C1 C6 C5 . . . . 176.53(17) ?
P1 C1 C2 C3 . . . . -179.95(18) ?
P1 C7 C12 C11 . . . . 173.23(17) ?
P1 C7 C8 C9 . . . . -171.94(18) ?
P1 C13 C18 C17 . . . . 174.26(19) ?
P1 C13 C14 C15 . . . . -168.97(19) ?
N1 N2 C20 N3 . . . . -0.2(3) ?
C19 N1 N2 C20 . . . . -0.2(3) ?
C19 N3 C20 N2 . . . . 0.6(3) ?
C19 N3 C22 C23 . . . . 116.4(3) ?
C19 N3 C22 C24 . . . . -119.5(3) ?
N2 N1 C19 Ir1 . . . . -169.89(18) ?
N2 N1 C19 N3 . . . . 0.6(3) ?
C1 P1 C7 C12 . . . . -169.26(19) ?
C1 P1 C7 C8 . . . . 60.5(2) ?
C1 P1 C13 C18 . . . . -25.4(2) ?
C1 P1 C13 C14 . . . . -154.96(18) ?
C1 C6 C5 C4 . . . . -53.7(3) ?
C1 C2 C3 C4 . . . . 53.8(3) ?
C7 P1 C1 C6 . . . . 42.0(2) ?
C7 P1 C1 C2 . . . . 170.42(17) ?
C7 P1 C13 C18 . . . . 83.1(2) ?
C7 P1 C13 C14 . . . . -46.4(2) ?
C7 C12 C11 C10 . . . . 55.3(3) ?
C7 C8 C9 C10 . . . . -57.1(3) ?
C13 P1 C1 C6 . . . . 154.69(17) ?
C13 P1 C1 C2 . . . . -76.91(19) ?
C13 P1 C7 C12 . . . . 81.0(2) ?
C13 P1 C7 C8 . . . . -49.2(2) ?
C13 C18 C17 C16 . . . . 55.1(3) ?
C13 C14 C15 C16 . . . . -57.3(3) ?
C6 C1 C2 C3 . . . . -50.3(3) ?
C12 C7 C8 C9 . . . . 56.0(3) ?
C12 C11 C10 C9 . . . . -56.5(3) ?
C2 C1 C6 C5 . . . . 49.8(3) ?
C21 N1 C19 Ir1 . . . . 10.7(4) ?
C21 N1 C19 N3 . . . . -178.9(2) ?
C21 N1 N2 C20 . . . . 179.2(2) ?
C25 C26 C27 C28 . . . . 94.3(3) ?
C25 C32 C31 C30 . . . . -36.9(3) ?
C8 C7 C12 C11 . . . . -54.8(3) ?
C8 C9 C10 C11 . . . . 57.0(3) ?
C18 C13 C14 C15 . . . . 57.3(3) ?
C20 N3 C19 Ir1 . . . . 170.16(19) ?
C20 N3 C19 N1 . . . . -0.7(3) ?
C20 N3 C22 C23 . . . . -58.8(3) ?
C20 N3 C22 C24 . . . . 65.3(3) ?
C26 C25 C32 C31 . . . . -39.0(4) ?
C32 C25 C26 Ir1 . . . . 100.6(3) ?
C32 C25 C26 C27 . . . . -7.0(4) ?
C14 C13 C18 C17 . . . . -55.4(3) ?
C30 C29 C28 C27 . . . . -44.6(4) ?
C22 N3 C19 Ir1 . . . . -5.8(4) ?
C22 N3 C19 N1 . . . . -176.6(2) ?
C22 N3 C20 N2 . . . . 176.5(2) ?
C15 C16 C17 C18 . . . . -55.1(3) ?
C29 C30 C31 C32 . . . . 97.0(3) ?
C29 C28 C27 C26 . . . . -30.5(3) ?
C5 C4 C3 C2 . . . . -56.8(3) ?
C31 C30 C29 Ir1 . . . . -105.8(2) ?
C31 C30 C29 C28 . . . . -3.6(4) ?
C3 C4 C5 C6 . . . . 57.6(3) ?
C17 C16 C15 C14 . . . . 55.7(3) ?

_cod_database_fobs_code 1567380
