#------------------------------------------------------------------------------
#$Date: 2024-03-05 05:53:45 +0100 (Tue 05 de Mar de 2024) $
#$Revision: 290301 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/11/1571119.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_1571119
loop_
_publ_author_name
'Fan, Jing-Yan'
'Yao, Su-Yang'
'Ye, Bao-Hui'
_publ_section_title
;
 In Situ Synthesis of Hexadentate Cyclometalated Ir(III) Complexes as
 Photocatalysts for the Oxidation of Sulfides into Sulfoxides in Water
;
_journal_issue                   3
_journal_name_full               Inorganics
_journal_page_first              73
_journal_paper_doi               10.3390/inorganics12030073
_journal_volume                  12
_journal_year                    2024
_chemical_formula_moiety         'C32 H26 F2 Ir N4, 2(F3 P0.5)'
_chemical_formula_sum            'C32 H26 F8 Ir N4 P'
_chemical_formula_weight         841.74
_chemical_name_systematic        F-yea
_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     iterative
_audit_creation_date             2023-08-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                76.136(4)
_cell_angle_beta                 84.487(3)
_cell_angle_gamma                77.048(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3615(3)
_cell_length_b                   10.6980(5)
_cell_length_c                   19.2560(7)
_cell_measurement_reflns_used    7136
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      72.9210
_cell_measurement_theta_min      4.3140
_cell_volume                     1628.11(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -113.00 -14.00   1.00    1.00    --  -41.14 -57.00-120.00   99
  2  ω    -12.00  28.00   1.00    1.00    --  -41.14  57.00  30.00   40
  3  ω    -62.00 -17.00   1.00    1.00    --  -41.14  57.00  30.00   45
  4  ω    -33.00  66.00   1.00    1.00    --   41.14 -38.00  90.00   99
  5  ω     56.00  89.00   1.00    1.00    --   41.14-125.00-180.00   33
  6  ω     27.00  53.00   1.00    1.00    --   41.14-125.00  90.00   26
  7  ω     29.00 130.00   1.00    1.00    --  105.29 -77.00 150.00  101
  8  ω     43.00 101.00   1.00    1.00    --  105.29-125.00  60.00   58
  9  ω    108.00 160.00   1.00    1.00    --  105.29 125.00  90.00   52
 10  ω     25.00 106.00   1.00    1.00    --  105.29 -94.00 -60.00   81
 11  ω    107.00 177.00   1.00    1.00    --  105.29  77.00 -30.00   70
 12  ω    106.00 165.00   1.00    1.00    --  105.29  77.00-180.00   59
 13  ω    109.00 168.00   1.00    1.00    --  105.29  77.00 120.00   59
 14  ω     65.00 112.00   1.00    1.00    --  105.29-125.00 -90.00   47
 15  ω     82.00 108.00   1.00    1.00    --  105.29-125.00-180.00   26
 16  ω     33.00 119.00   1.00    1.00    --  105.29 -45.00  30.00   86
 17  ω     77.00 177.00   1.00    1.00    --  105.29  30.00 -90.00  100
 18  ω     52.00 107.00   1.00    1.00    --  105.29 -98.00  64.63   55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0201465000
_diffrn_orient_matrix_UB_12      0.1425174000
_diffrn_orient_matrix_UB_13      -0.0315199000
_diffrn_orient_matrix_UB_21      -0.1771089000
_diffrn_orient_matrix_UB_22      0.0516091000
_diffrn_orient_matrix_UB_23      0.0260662000
_diffrn_orient_matrix_UB_31      0.0635575000
_diffrn_orient_matrix_UB_32      0.0046727000
_diffrn_orient_matrix_UB_33      0.0716326000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11552
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.953
_diffrn_reflns_theta_min         4.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_description       plate
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.889
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0365
_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)+(0.0446P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5831
_reflns_number_total             6299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1a.cif
_cod_data_source_block           a23061302a0229
_cod_database_code               1571119
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNFIr
_chemical_oxdiff_usercomment     '8 F-yea-j'
_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. Restrained distances
 H2-H3A
 2.1 with sigma of 0.02
 H3A-H2
 2.2 with sigma of 0.02
 H17-H4A
 2.3 with sigma of 0.02
 H4A-H17
 2.3 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), C32(H32A,H32B), C31(H31A,H31B)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C23(H23), C7(H7), C12(H12), C22(H22), C15(H15), C2(H2), C8(H8),
 C20(H20), C29(H29), C30(H30), C17(H17), C14(H14), C5(H5), C3(H3), C19(H19),
 C18(H18), C4(H4)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.706
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 0.35020(2) 0.52680(2) 0.23333(2) 0.01686(8) Uani 1 1 d . . . . .
P002 P 0.000000 0.500000 0.500000 0.0369(5) Uani 1 2 d S . P . .
P003 P 0.000000 1.000000 0.000000 0.0568(8) Uani 1 2 d S . P . .
F2 F 0.9317(4) 0.5536(3) 0.08720(16) 0.0361(7) Uani 1 1 d . . . . .
F1 F 0.4970(5) 0.0511(3) 0.41503(17) 0.0425(8) Uani 1 1 d . . . . .
N1 N 0.4687(5) 0.6393(4) 0.2774(2) 0.0179(7) Uani 1 1 d . . . . .
N2 N 0.2669(5) 0.3922(4) 0.18986(19) 0.0179(7) Uani 1 1 d . . . . .
F008 F -0.1789(5) 0.4840(5) 0.53187(18) 0.0600(12) Uani 1 1 d . . . . .
F009 F -0.0271(6) 0.4411(5) 0.43426(19) 0.0635(12) Uani 1 1 d . . . . .
F00A F -0.0721(6) 0.6424(5) 0.4545(2) 0.0690(13) Uani 1 1 d . . . . .
N3 N 0.1809(5) 0.6738(4) 0.1552(2) 0.0250(9) Uani 1 1 d . . . . .
H3A H 0.240061 0.723908 0.122372 0.030 Uiso 1 1 calc DR U . . .
H3B H 0.129697 0.630838 0.131551 0.030 Uiso 1 1 calc R U . . .
N4 N 0.1432(5) 0.6045(4) 0.3027(2) 0.0227(8) Uani 1 1 d . . . . .
H4A H 0.116388 0.536722 0.337067 0.027 Uiso 1 1 calc DR U . . .
H4B H 0.174702 0.660608 0.324890 0.027 Uiso 1 1 calc R U . . .
F00D F 0.0434(8) 1.1403(5) -0.0256(2) 0.088(2) Uani 1 1 d . . . . .
C11 C 0.4519(6) 0.3897(4) 0.3169(2) 0.0192(9) Uani 1 1 d . . . . .
C26 C 0.5338(6) 0.4880(5) 0.1624(2) 0.0197(9) Uani 1 1 d . . . . .
C24 C 0.3563(6) 0.3652(5) 0.1303(2) 0.0204(9) Uani 1 1 d . . . . .
C16 C 0.1342(6) 0.3322(5) 0.2135(2) 0.0204(9) Uani 1 1 d . . . . .
C10 C 0.5150(6) 0.4416(5) 0.3663(2) 0.0222(9) Uani 1 1 d . . . . .
C25 C 0.5079(6) 0.4143(5) 0.1145(2) 0.0204(9) Uani 1 1 d . . . . .
C1 C 0.4961(6) 0.7652(5) 0.2472(3) 0.0231(10) Uani 1 1 d . . . . .
C9 C 0.5237(6) 0.5799(5) 0.3432(2) 0.0204(9) Uani 1 1 d . . . . .
C27 C 0.6827(6) 0.5347(5) 0.1514(2) 0.0231(9) Uani 1 1 d . . . . .
H27 H 0.707532 0.584754 0.182059 0.028 Uiso 1 1 calc R U . . .
F00N F -0.0950(9) 1.0389(6) 0.0697(3) 0.100(2) Uani 1 1 d . . . . .
F00O F 0.1628(9) 0.9475(6) 0.0440(3) 0.117(3) Uani 1 1 d . . . . .
C21 C 0.0809(6) 0.2576(5) 0.1717(3) 0.0269(10) Uani 1 1 d . . . . .
C23 C 0.3042(6) 0.2935(5) 0.0876(3) 0.0265(10) Uani 1 1 d . . . . .
H23 H 0.365560 0.280244 0.044855 0.032 Uiso 1 1 calc R U . . .
C28 C 0.7896(6) 0.5067(5) 0.0962(3) 0.0273(11) Uani 1 1 d . . . . .
C7 C 0.6063(6) 0.7722(5) 0.3585(3) 0.0293(11) Uani 1 1 d . . . . .
H7 H 0.645074 0.818418 0.387561 0.035 Uiso 1 1 calc R U . . .
C12 C 0.4462(6) 0.2575(5) 0.3341(2) 0.0232(9) Uani 1 1 d . . . . .
H12 H 0.404665 0.219906 0.301472 0.028 Uiso 1 1 calc R U . . .
C22 C 0.1659(7) 0.2426(5) 0.1068(3) 0.0299(11) Uani 1 1 d . . . . .
H22 H 0.128098 0.197846 0.076709 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5647(6) 0.8338(5) 0.2877(3) 0.0288(11) Uani 1 1 d . . . . .
C15 C 0.5700(6) 0.3625(5) 0.4322(3) 0.0277(10) Uani 1 1 d . . . . .
H15 H 0.611482 0.399496 0.465100 0.033 Uiso 1 1 calc R U . . .
C32 C -0.0022(6) 0.6744(6) 0.2608(3) 0.0319(12) Uani 1 1 d . . . . .
H32A H -0.080923 0.729151 0.288874 0.038 Uiso 1 1 calc R U . . .
H32B H -0.057966 0.610312 0.248826 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5017(7) 0.1810(5) 0.3991(3) 0.0298(11) Uani 1 1 d . . . . .
C2 C 0.4667(7) 0.8245(5) 0.1751(3) 0.0311(11) Uani 1 1 d . . . . .
H2 H 0.423821 0.778886 0.147008 0.037 Uiso 1 1 calc DR U . . .
C8 C 0.5906(6) 0.6463(5) 0.3848(3) 0.0282(11) Uani 1 1 d . . . . .
H8 H 0.624699 0.602180 0.431645 0.034 Uiso 1 1 calc R U . . .
C31 C 0.0555(7) 0.7604(5) 0.1930(3) 0.0323(12) Uani 1 1 d . . . . .
H31A H -0.038199 0.804723 0.162060 0.039 Uiso 1 1 calc R U . . .
H31B H 0.104144 0.828656 0.204704 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0603(7) 0.2030(6) 0.1965(3) 0.0356(12) Uani 1 1 d . . . . .
H20 H -0.099400 0.154915 0.168532 0.043 Uiso 1 1 calc R U . . .
C29 C 0.7666(7) 0.4332(6) 0.0503(3) 0.0311(11) Uani 1 1 d . . . . .
H29 H 0.845727 0.415041 0.013217 0.037 Uiso 1 1 calc R U . . .
C30 C 0.6206(6) 0.3859(5) 0.0605(3) 0.0286(11) Uani 1 1 d . . . . .
H30 H 0.599477 0.334000 0.030076 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0559(6) 0.3374(5) 0.2795(3) 0.0283(11) Uani 1 1 d . . . . .
H17 H 0.098591 0.378378 0.310131 0.034 Uiso 1 1 calc DR U . . .
C14 C 0.5639(7) 0.2303(5) 0.4492(3) 0.0326(12) Uani 1 1 d . . . . .
H14 H 0.600818 0.174963 0.493610 0.039 Uiso 1 1 calc R U . . .
C5 C 0.5941(7) 0.9603(5) 0.2539(3) 0.0396(14) Uani 1 1 d . . . . .
H5 H 0.637300 1.007828 0.280787 0.047 Uiso 1 1 calc R U . . .
C3 C 0.4981(8) 0.9465(6) 0.1439(3) 0.0410(14) Uani 1 1 d . . . . .
H3 H 0.476495 0.984666 0.094969 0.049 Uiso 1 1 calc R U . . .
C19 C -0.1388(8) 0.2189(6) 0.2593(4) 0.0435(14) Uani 1 1 d . . . . .
H19 H -0.234686 0.184230 0.274431 0.052 Uiso 1 1 calc R U . . .
C18 C -0.0806(7) 0.2862(6) 0.3026(3) 0.0362(12) Uani 1 1 d . . . . .
H18 H -0.135236 0.295900 0.347156 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5624(8) 1.0148(6) 0.1848(4) 0.0460(16) Uani 1 1 d . . . . .
H4 H 0.583567 1.099598 0.163574 0.055 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 N2 170.87(15) . . ?
N1 Ir1 N3 104.80(15) . . ?
N1 Ir1 N4 81.59(15) . . ?
N2 Ir1 N3 82.53(15) . . ?
N2 Ir1 N4 105.70(15) . . ?
N4 Ir1 N3 76.65(15) . . ?
C11 Ir1 N1 79.87(17) . . ?
C11 Ir1 N2 94.24(16) . . ?
C11 Ir1 N3 166.31(17) . . ?
C11 Ir1 N4 91.55(16) . . ?
C26 Ir1 N1 94.11(17) . . ?
C26 Ir1 N2 79.48(17) . . ?
C26 Ir1 N3 96.41(16) . . ?
C26 Ir1 N4 170.48(16) . . ?
C26 Ir1 C11 96.06(18) . . ?
F008 P002 F008 180.0 2_566 . ?
F008 P002 F009 90.4(2) . 2_566 ?
F008 P002 F009 89.6(2) 2_566 2_566 ?
F008 P002 F009 89.6(2) . . ?
F008 P002 F009 90.4(2) 2_566 . ?
F009 P002 F009 180.0 . 2_566 ?
F00A P002 F008 90.8(2) . . ?
F00A P002 F008 90.8(2) 2_566 2_566 ?
F00A P002 F008 89.2(2) 2_566 . ?
F00A P002 F008 89.2(2) . 2_566 ?
F00A P002 F009 88.7(3) 2_566 2_566 ?
F00A P002 F009 88.7(3) . . ?
F00A P002 F009 91.3(3) . 2_566 ?
F00A P002 F009 91.3(3) 2_566 . ?
F00A P002 F00A 180.0 2_566 . ?
F00D P003 F00D 180.00(13) . 2_575 ?
F00D P003 F00N 89.1(3) . 2_575 ?
F00D P003 F00N 90.9(3) 2_575 2_575 ?
F00D P003 F00N 89.1(3) 2_575 . ?
F00D P003 F00N 90.9(3) . . ?
F00D P003 F00O 89.6(3) . 2_575 ?
F00D P003 F00O 89.6(3) 2_575 . ?
F00D P003 F00O 90.4(3) 2_575 2_575 ?
F00D P003 F00O 90.4(3) . . ?
F00N P003 F00N 180.0 2_575 . ?
F00N P003 F00O 91.5(4) . 2_575 ?
F00N P003 F00O 88.5(4) . . ?
F00N P003 F00O 91.5(4) 2_575 . ?
F00N P003 F00O 88.5(4) 2_575 2_575 ?
F00O P003 F00O 180.0 2_575 . ?
C1 N1 Ir1 128.0(3) . . ?
C9 N1 Ir1 114.0(3) . . ?
C9 N1 C1 118.0(4) . . ?
C24 N2 Ir1 113.3(3) . . ?
C24 N2 C16 118.5(4) . . ?
C16 N2 Ir1 128.2(3) . . ?
Ir1 N3 H3A 109.5 . . ?
Ir1 N3 H3B 109.5 . . ?
H3A N3 H3B 108.1 . . ?
C31 N3 Ir1 110.6(3) . . ?
C31 N3 H3A 109.5 . . ?
C31 N3 H3B 109.5 . . ?
Ir1 N4 H4A 109.4 . . ?
Ir1 N4 H4B 109.4 . . ?
H4A N4 H4B 108.0 . . ?
C32 N4 Ir1 111.3(3) . . ?
C32 N4 H4A 109.4 . . ?
C32 N4 H4B 109.4 . . ?
C10 C11 Ir1 113.8(3) . . ?
C12 C11 Ir1 126.9(3) . . ?
C12 C11 C10 118.8(4) . . ?
C25 C26 Ir1 116.3(3) . . ?
C25 C26 C27 116.4(4) . . ?
C27 C26 Ir1 127.1(3) . . ?
N2 C24 C25 115.9(4) . . ?
N2 C24 C23 121.3(4) . . ?
C23 C24 C25 122.8(4) . . ?
N2 C16 C21 120.6(4) . . ?
C17 C16 N2 121.3(4) . . ?
C17 C16 C21 118.0(4) . . ?
C11 C10 C9 115.6(4) . . ?
C15 C10 C11 121.3(4) . . ?
C15 C10 C9 123.1(4) . . ?
C26 C25 C24 113.7(4) . . ?
C30 C25 C26 122.5(4) . . ?
C30 C25 C24 123.7(4) . . ?
N1 C1 C6 120.7(4) . . ?
N1 C1 C2 121.2(4) . . ?
C2 C1 C6 118.0(4) . . ?
N1 C9 C10 114.7(4) . . ?
N1 C9 C8 122.1(4) . . ?
C8 C9 C10 123.1(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27 120.4 . . ?
C16 C21 C20 118.6(5) . . ?
C22 C21 C16 119.3(4) . . ?
C22 C21 C20 122.1(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.6 . . ?
C27 C28 F2 117.4(4) . . ?
C29 C28 F2 117.8(4) . . ?
C29 C28 C27 124.8(4) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C8 C7 C6 119.2(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(4) . . ?
C23 C22 H22 120.5 . . ?
C7 C6 C1 119.0(5) . . ?
C7 C6 C5 122.5(5) . . ?
C5 C6 C1 118.4(5) . . ?
C10 C15 H15 120.1 . . ?
C14 C15 C10 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
N4 C32 H32A 110.1 . . ?
N4 C32 H32B 110.1 . . ?
N4 C32 C31 108.0(4) . . ?
H32A C32 H32B 108.4 . . ?
C31 C32 H32A 110.1 . . ?
C31 C32 H32B 110.1 . . ?
F1 C13 C12 118.6(4) . . ?
F1 C13 C14 118.2(4) . . ?
C12 C13 C14 123.2(5) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(5) . . ?
C3 C2 H2 119.0 . . ?
C9 C8 H8 119.8 . . ?
C7 C8 C9 120.5(5) . . ?
C7 C8 H8 119.8 . . ?
N3 C31 C32 107.6(4) . . ?
N3 C31 H31A 110.2 . . ?
N3 C31 H31B 110.2 . . ?
C32 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
C28 C29 H29 121.6 . . ?
C28 C29 C30 116.8(5) . . ?
C30 C29 H29 121.6 . . ?
C25 C30 C29 120.3(5) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C16 C17 H17 118.6 . . ?
C18 C17 C16 122.8(5) . . ?
C18 C17 H17 118.6 . . ?
C15 C14 C13 117.8(4) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
C6 C5 H5 119.1 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(5) . . ?
C4 C3 H3 120.2 . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
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 N1 2.082(3) . ?
Ir1 N2 2.097(3) . ?
Ir1 N3 2.240(4) . ?
Ir1 N4 2.217(4) . ?
Ir1 C11 2.010(4) . ?
Ir1 C26 1.995(5) . ?
P002 F008 1.591(4) . ?
P002 F008 1.591(4) 2_566 ?
P002 F009 1.597(4) 2_566 ?
P002 F009 1.597(4) . ?
P002 F00A 1.582(4) 2_566 ?
P002 F00A 1.582(4) . ?
P003 F00D 1.576(4) . ?
P003 F00D 1.576(4) 2_575 ?
P003 F00N 1.587(5) 2_575 ?
P003 F00N 1.587(5) . ?
P003 F00O 1.593(6) 2_575 ?
P003 F00O 1.593(6) . ?
F2 C28 1.371(5) . ?
F1 C13 1.359(6) . ?
N1 C1 1.393(6) . ?
N1 C9 1.348(6) . ?
N2 C24 1.362(6) . ?
N2 C16 1.390(6) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C31 1.492(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C32 1.477(6) . ?
C11 C10 1.403(6) . ?
C11 C12 1.384(6) . ?
C26 C25 1.408(6) . ?
C26 C27 1.422(6) . ?
C24 C25 1.456(6) . ?
C24 C23 1.406(6) . ?
C16 C21 1.422(6) . ?
C16 C17 1.379(7) . ?
C10 C9 1.456(7) . ?
C10 C15 1.400(6) . ?
C25 C30 1.377(7) . ?
C1 C6 1.423(7) . ?
C1 C2 1.401(7) . ?
C9 C8 1.413(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(7) . ?
C21 C22 1.401(7) . ?
C21 C20 1.425(7) . ?
C23 H23 0.9500 . ?
C23 C22 1.369(7) . ?
C28 C29 1.367(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.404(8) . ?
C7 C8 1.352(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(7) . ?
C22 H22 0.9500 . ?
C6 C5 1.419(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.512(7) . ?
C13 C14 1.394(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(7) . ?
C8 H8 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C19 1.349(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.403(7) . ?
C30 H30 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.366(7) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.344(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(9) . ?
C19 H19 0.9500 . ?
C19 C18 1.404(9) . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
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 N1 C1 C6 173.5(4) . . . . ?
Ir1 N1 C1 C2 -10.5(7) . . . . ?
Ir1 N1 C9 C10 9.7(5) . . . . ?
Ir1 N1 C9 C8 -172.7(4) . . . . ?
Ir1 N2 C24 C25 10.3(5) . . . . ?
Ir1 N2 C24 C23 -170.1(4) . . . . ?
Ir1 N2 C16 C21 171.0(3) . . . . ?
Ir1 N2 C16 C17 -12.3(7) . . . . ?
Ir1 N3 C31 C32 -41.8(5) . . . . ?
Ir1 N4 C32 C31 -43.8(5) . . . . ?
Ir1 C11 C10 C9 -10.6(5) . . . . ?
Ir1 C11 C10 C15 171.3(4) . . . . ?
Ir1 C11 C12 C13 -170.5(4) . . . . ?
Ir1 C26 C25 C24 -6.7(5) . . . . ?
Ir1 C26 C25 C30 176.7(4) . . . . ?
Ir1 C26 C27 C28 -174.7(4) . . . . ?
F2 C28 C29 C30 179.8(5) . . . . ?
F1 C13 C14 C15 179.2(5) . . . . ?
N1 C1 C6 C7 0.7(7) . . . . ?
N1 C1 C6 C5 178.4(5) . . . . ?
N1 C1 C2 C3 -177.8(5) . . . . ?
N1 C9 C8 C7 -2.1(8) . . . . ?
N2 C24 C25 C26 -2.8(6) . . . . ?
N2 C24 C25 C30 173.8(4) . . . . ?
N2 C24 C23 C22 -3.5(8) . . . . ?
N2 C16 C21 C22 1.4(7) . . . . ?
N2 C16 C21 C20 -177.1(5) . . . . ?
N2 C16 C17 C18 176.1(5) . . . . ?
N4 C32 C31 N3 56.4(5) . . . . ?
C11 C10 C9 N1 0.4(6) . . . . ?
C11 C10 C9 C8 -177.1(5) . . . . ?
C11 C10 C15 C14 0.5(8) . . . . ?
C11 C12 C13 F1 -179.4(5) . . . . ?
C11 C12 C13 C14 0.1(8) . . . . ?
C26 C25 C30 C29 -1.5(8) . . . . ?
C26 C27 C28 F2 179.9(4) . . . . ?
C26 C27 C28 C29 -1.5(8) . . . . ?
C24 N2 C16 C21 -7.7(7) . . . . ?
C24 N2 C16 C17 169.0(4) . . . . ?
C24 C25 C30 C29 -177.8(5) . . . . ?
C24 C23 C22 C21 -3.0(8) . . . . ?
C16 N2 C24 C25 -170.8(4) . . . . ?
C16 N2 C24 C23 8.8(7) . . . . ?
C16 C21 C22 C23 3.9(8) . . . . ?
C16 C21 C20 C19 -1.7(8) . . . . ?
C16 C17 C18 C19 3.6(9) . . . . ?
C10 C11 C12 C13 0.4(7) . . . . ?
C10 C9 C8 C7 175.2(5) . . . . ?
C10 C15 C14 C13 -0.1(8) . . . . ?
C25 C26 C27 C28 0.3(7) . . . . ?
C25 C24 C23 C22 176.1(5) . . . . ?
C1 N1 C9 C10 -170.4(4) . . . . ?
C1 N1 C9 C8 7.1(7) . . . . ?
C1 C6 C5 C4 -1.5(9) . . . . ?
C1 C2 C3 C4 0.3(10) . . . . ?
C9 N1 C1 C6 -6.4(7) . . . . ?
C9 N1 C1 C2 169.6(5) . . . . ?
C9 C10 C15 C14 -177.4(5) . . . . ?
C27 C26 C25 C24 177.8(4) . . . . ?
C27 C26 C25 C30 1.2(7) . . . . ?
C27 C28 C29 C30 1.2(8) . . . . ?
C21 C16 C17 C18 -7.1(8) . . . . ?
C21 C20 C19 C18 -1.9(10) . . . . ?
C23 C24 C25 C26 177.6(4) . . . . ?
C23 C24 C25 C30 -5.8(8) . . . . ?
C28 C29 C30 C25 0.3(8) . . . . ?
C7 C6 C5 C4 176.0(6) . . . . ?
C12 C11 C10 C9 177.4(4) . . . . ?
C12 C11 C10 C15 -0.6(7) . . . . ?
C12 C13 C14 C15 -0.2(9) . . . . ?
C22 C21 C20 C19 179.8(6) . . . . ?
C6 C1 C2 C3 -1.7(8) . . . . ?
C6 C7 C8 C9 -3.8(8) . . . . ?
C6 C5 C4 C3 0.1(10) . . . . ?
C15 C10 C9 N1 178.4(5) . . . . ?
C15 C10 C9 C8 0.9(8) . . . . ?
C2 C1 C6 C7 -175.4(5) . . . . ?
C2 C1 C6 C5 2.3(8) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C8 C7 C6 C1 4.4(8) . . . . ?
C8 C7 C6 C5 -173.2(5) . . . . ?
C20 C21 C22 C23 -177.6(5) . . . . ?
C20 C19 C18 C17 1.1(10) . . . . ?
C17 C16 C21 C22 -175.4(5) . . . . ?
C17 C16 C21 C20 6.1(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 231.2 65.7 '1.2 CHCl3'
