#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:04:35 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062718.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_7062718
loop_
_publ_author_name
'Gu, Li'
'Li, Shuaibing'
'Han, Huabo'
'Wang, Xinzhong'
'Zhou, Changjiang'
'Lu, Junjian'
'Zhou, Liang'
'Lu, Guangzhao'
_publ_section_title
;
 Asymmetric [Ir(C1^N1)(C2^N2)(L^X)]-tris-heteroleptic iridium(iii)
 complexes enable deep blue phosphorescent emission
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18603
_journal_page_last               18609
_journal_paper_doi               10.1039/D3NJ03513A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C30 H17 F7 Ir N7, 1[CH3OH]'
_chemical_formula_sum            'C31 H21 F7 Ir N7 O'
_chemical_formula_weight         832.75
_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     direct
_audit_creation_date             2023-09-02
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-09-02 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.4391(11)
_cell_length_b                   16.4322(8)
_cell_length_c                   17.4014(7)
_cell_measurement_reflns_used    4319
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.5880
_cell_measurement_theta_min      3.3660
_cell_volume                     6079.6(5)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  64.00   1.00    1.43    --   40.73 -38.00  30.00   97
  2  ω     48.00  84.00   1.00    1.43    --   40.73-125.00  30.00   36
  3  ω     84.00 111.00   1.00    2.00    --  107.58 -77.00  30.00   27
  4  ω     69.00 102.00   1.00    2.00    --  107.58 -95.00  30.00   33
  5  ω     48.00 136.00   1.00    2.00    --  107.58 -30.00 150.00   88
  6  ω     32.00  59.00   1.00    2.00    --  107.58 -95.00  30.00   27
  7  ω     35.00  67.00   1.00    2.00    --  107.58 -77.00  30.00   32
  8  ω     33.00 108.00   1.00    2.00    --  107.58 -95.00 -90.00   75
  9  ω     48.00  80.00   1.00    1.43    --   40.73 -99.00-180.00   32
 10  ω     30.00 150.00   1.00    2.00    --  107.58 -15.00-120.00  120
 11  ω    145.00 172.00   1.00    2.00    --  107.58 125.00 -90.00   27
 12  ω    103.00 128.00   1.00    2.00    --  107.58 125.00  30.00   25
 13  ω   -110.00 -16.00   1.00    1.43    --  -40.73 -38.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0516374500
_diffrn_orient_matrix_UB_12      -0.0647732500
_diffrn_orient_matrix_UB_13      0.0319952000
_diffrn_orient_matrix_UB_21      0.0509848000
_diffrn_orient_matrix_UB_22      0.0663970000
_diffrn_orient_matrix_UB_23      0.0138788000
_diffrn_orient_matrix_UB_31      -0.0020560500
_diffrn_orient_matrix_UB_32      0.0131186500
_diffrn_orient_matrix_UB_33      0.0866572000
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.399
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       needle
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.626
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0435
_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)+(0.0474P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1124
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4275
_reflns_number_total             5379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03513a2.cif
_cod_data_source_block           ir4-2
_cod_depositor_comments
'Adding full bibliography for 7062717--7062718.cif.'
_cod_database_code               7062718
_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.
;
_shelx_estimated_absorpt_t_max   0.525
_shelx_estimated_absorpt_t_min   0.358
_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.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C12(H12), C14(H14), C18(H18),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 162 electrons were 
found in a volume of 976Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 144 electrons 
per unit cell.
;
_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 1.596
_oxdiff_exptl_absorpt_empirical_full_min 0.638
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_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 0.71268(2) 0.55307(2) 0.58788(2) 0.03326(11) Uani 1 1 d . . . . .
F1 F 0.7216(2) 0.6588(3) 0.8757(3) 0.0698(15) Uani 1 1 d . . . . .
F2 F 0.5822(3) 0.4581(4) 0.7846(3) 0.0717(16) Uani 1 1 d . . . . .
F3 F 0.5990(2) 0.8460(3) 0.5010(3) 0.0715(14) Uani 1 1 d . . . . .
F4 F 0.4869(2) 0.6149(3) 0.3839(3) 0.0635(13) Uani 1 1 d . . . . .
F5 F 0.9046(3) 0.2497(4) 0.7022(3) 0.096(2) Uani 1 1 d . . . . .
F6 F 0.9416(3) 0.3472(4) 0.7821(4) 0.112(3) Uani 1 1 d . . . . .
F7 F 0.8601(3) 0.2857(4) 0.7861(3) 0.091(2) Uani 1 1 d . . . . .
N1 N 0.7714(3) 0.6387(4) 0.6592(3) 0.0378(13) Uani 1 1 d . . . . .
N2 N 0.6513(3) 0.5599(5) 0.8280(4) 0.0526(17) Uani 1 1 d . . . . .
N3 N 0.6454(3) 0.4739(4) 0.5216(3) 0.0374(13) Uani 1 1 d . . . . .
N4 N 0.7555(3) 0.5489(4) 0.4913(3) 0.0390(14) Uani 1 1 d . . . . .
N5 N 0.8595(3) 0.3896(5) 0.6061(4) 0.0532(17) Uani 1 1 d . . . . .
N6 N 0.8042(3) 0.4149(4) 0.6926(3) 0.0394(13) Uani 1 1 d . . . . .
N7 N 0.7826(3) 0.4643(4) 0.6273(3) 0.0346(13) Uani 1 1 d . . . . .
C1 C 0.8175(3) 0.6777(5) 0.6393(4) 0.0471(19) Uani 1 1 d . . . . .
H1 H 0.823970 0.665182 0.590455 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8550(4) 0.7350(6) 0.6888(5) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.885918 0.761813 0.673426 0.071 Uiso 1 1 calc R U . . .
C3 C 0.8461(4) 0.7524(5) 0.7625(5) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.871373 0.790681 0.797247 0.069 Uiso 1 1 calc R U . . .
C4 C 0.8004(4) 0.7134(6) 0.7837(5) 0.057(2) Uani 1 1 d . . . . .
H4 H 0.794194 0.725362 0.832830 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7627(4) 0.6554(5) 0.7318(4) 0.0457(17) Uani 1 1 d . . . . .
C6 C 0.7125(3) 0.6064(5) 0.7448(4) 0.0417(17) Uani 1 1 d . . . . .
C7 C 0.6940(4) 0.6062(5) 0.8141(4) 0.0464(18) Uani 1 1 d . . . . .
C8 C 0.6250(4) 0.5085(6) 0.7682(4) 0.0490(19) Uani 1 1 d . . . . .
C9 C 0.6360(3) 0.5001(5) 0.6965(4) 0.0408(16) Uani 1 1 d . . . . .
H9 H 0.614047 0.462727 0.657530 0.049 Uiso 1 1 calc R U . . .
C10 C 0.6825(3) 0.5510(4) 0.6845(4) 0.0346(14) Uani 1 1 d . . . . .
C11 C 0.6447(3) 0.6338(4) 0.5323(4) 0.0350(15) Uani 1 1 d . . . . .
C12 C 0.6466(3) 0.7185(5) 0.5388(4) 0.0435(17) Uani 1 1 d . . . . .
H12 H 0.682216 0.744307 0.572741 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5958(4) 0.7629(5) 0.4948(5) 0.0480(18) Uani 1 1 d . . . . .
C14 C 0.5421(4) 0.7301(6) 0.4430(5) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.508451 0.762385 0.413916 0.067 Uiso 1 1 calc R U . . .
C15 C 0.5404(3) 0.6473(5) 0.4362(4) 0.0431(17) Uani 1 1 d . . . . .
C16 C 0.5891(3) 0.5957(5) 0.4784(4) 0.0390(16) Uani 1 1 d . . . . .
C17 C 0.5897(3) 0.5076(5) 0.4748(4) 0.0370(16) Uani 1 1 d . . . . .
C18 C 0.5411(3) 0.4574(5) 0.4298(4) 0.0419(17) Uani 1 1 d . . . . .
H18 H 0.503341 0.480590 0.398507 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5478(4) 0.3745(5) 0.4305(4) 0.0472(18) Uani 1 1 d . . . . .
C20 C 0.6044(4) 0.3412(5) 0.4778(4) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.610515 0.285206 0.479502 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6517(4) 0.3929(5) 0.5225(4) 0.0461(18) Uani 1 1 d . . . . .
H21 H 0.689482 0.370262 0.554459 0.055 Uiso 1 1 calc R U . . .
C22 C 0.4961(4) 0.3217(6) 0.3793(5) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.458059 0.333006 0.391389 0.101 Uiso 1 1 calc R U . . .
H22B H 0.507294 0.265576 0.390644 0.101 Uiso 1 1 calc R U . . .
H22C H 0.489721 0.332693 0.323082 0.101 Uiso 1 1 calc R U . . .
C23 C 0.8493(3) 0.3729(5) 0.6771(4) 0.0443(18) Uani 1 1 d . . . . .
C24 C 0.8165(3) 0.4475(5) 0.5772(4) 0.0403(16) Uani 1 1 d . . . . .
C25 C 0.8011(4) 0.4936(5) 0.5023(4) 0.0432(17) Uani 1 1 d . . . . .
C26 C 0.8302(4) 0.4815(6) 0.4432(4) 0.054(2) Uani 1 1 d . . . . .
H26 H 0.861430 0.442272 0.450751 0.065 Uiso 1 1 calc R U . . .
C27 C 0.8126(4) 0.5274(6) 0.3746(5) 0.058(2) Uani 1 1 d . . . . .
H27 H 0.831799 0.519823 0.334969 0.070 Uiso 1 1 calc R U . . .
C28 C 0.7663(4) 0.5852(6) 0.3642(4) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.753894 0.617315 0.317762 0.062 Uiso 1 1 calc R U . . .
C29 C 0.7385(4) 0.5946(5) 0.4244(4) 0.0448(18) Uani 1 1 d . . . . .
H29 H 0.707286 0.633673 0.417891 0.054 Uiso 1 1 calc R U . . .
C30 C 0.8886(4) 0.3141(6) 0.7358(4) 0.052(2) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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'
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'
O O 0.0492 0.0322 '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 N4 97.6(2) . . ?
N1 Ir1 N7 90.6(2) . . ?
N3 Ir1 N1 172.8(2) . . ?
N3 Ir1 N4 88.5(2) . . ?
N3 Ir1 N7 94.7(2) . . ?
N7 Ir1 N4 76.3(2) . . ?
C10 Ir1 N1 80.1(3) . . ?
C10 Ir1 N3 94.3(2) . . ?
C10 Ir1 N4 173.5(2) . . ?
C10 Ir1 N7 97.6(2) . . ?
C10 Ir1 C11 90.3(3) . . ?
C11 Ir1 N1 94.6(3) . . ?
C11 Ir1 N3 80.8(3) . . ?
C11 Ir1 N4 95.9(2) . . ?
C11 Ir1 N7 171.1(2) . . ?
C1 N1 Ir1 124.4(5) . . ?
C1 N1 C5 119.3(6) . . ?
C5 N1 Ir1 116.3(5) . . ?
C7 N2 C8 113.3(6) . . ?
C17 N3 Ir1 116.5(5) . . ?
C21 N3 Ir1 124.7(5) . . ?
C21 N3 C17 118.7(6) . . ?
C25 N4 Ir1 114.5(4) . . ?
C29 N4 Ir1 125.4(5) . . ?
C29 N4 C25 120.0(6) . . ?
C24 N5 C23 100.0(6) . . ?
C23 N6 N7 103.6(5) . . ?
N6 N7 Ir1 136.4(4) . . ?
N6 N7 C24 107.1(5) . . ?
C24 N7 Ir1 116.5(4) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.1(7) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(8) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0(8) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 119.9(7) . . ?
N1 C5 C6 112.2(7) . . ?
C4 C5 C6 127.9(7) . . ?
C7 C6 C5 126.4(7) . . ?
C10 C6 C5 117.2(6) . . ?
C10 C6 C7 116.3(7) . . ?
F1 C7 C6 119.4(7) . . ?
N2 C7 F1 113.6(6) . . ?
N2 C7 C6 127.0(7) . . ?
N2 C8 F2 112.9(6) . . ?
N2 C8 C9 128.5(8) . . ?
C9 C8 F2 118.6(8) . . ?
C8 C9 H9 122.0 . . ?
C8 C9 C10 116.0(7) . . ?
C10 C9 H9 122.0 . . ?
C6 C10 Ir1 114.2(5) . . ?
C6 C10 C9 118.9(6) . . ?
C9 C10 Ir1 127.0(5) . . ?
C12 C11 Ir1 128.1(5) . . ?
C12 C11 C16 118.9(7) . . ?
C16 C11 Ir1 113.0(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(7) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 F3 118.5(7) . . ?
C14 C13 F3 117.3(8) . . ?
C14 C13 C12 124.2(8) . . ?
C13 C14 H14 121.7 . . ?
C13 C14 C15 116.6(8) . . ?
C15 C14 H14 121.7 . . ?
F4 C15 C14 116.3(7) . . ?
F4 C15 C16 119.3(7) . . ?
C14 C15 C16 124.4(7) . . ?
C11 C16 C17 116.3(7) . . ?
C15 C16 C11 116.6(7) . . ?
C15 C16 C17 127.0(7) . . ?
N3 C17 C16 113.4(6) . . ?
N3 C17 C18 119.8(7) . . ?
C18 C17 C16 126.8(7) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(7) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C20 118.4(7) . . ?
C18 C19 C22 120.6(8) . . ?
C20 C19 C22 121.0(8) . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.9(8) . . ?
C21 C20 H20 120.6 . . ?
N3 C21 C20 122.9(8) . . ?
N3 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 C30 121.7(7) . . ?
N6 C23 N5 116.3(7) . . ?
N6 C23 C30 121.9(6) . . ?
N5 C24 N7 113.0(6) . . ?
N5 C24 C25 130.2(6) . . ?
N7 C24 C25 116.8(6) . . ?
N4 C25 C24 115.8(6) . . ?
N4 C25 C26 120.5(7) . . ?
C26 C25 C24 123.7(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(8) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(7) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.6 . . ?
C27 C28 C29 118.7(7) . . ?
C29 C28 H28 120.6 . . ?
N4 C29 C28 121.6(8) . . ?
N4 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
F5 C30 F6 106.4(8) . . ?
F5 C30 F7 105.6(8) . . ?
F5 C30 C23 114.1(6) . . ?
F6 C30 F7 105.8(7) . . ?
F6 C30 C23 112.0(8) . . ?
F7 C30 C23 112.4(7) . . ?
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 2.053(6) . ?
Ir1 N3 2.046(6) . ?
Ir1 N4 2.188(5) . ?
Ir1 N7 2.091(6) . ?
Ir1 C10 2.004(6) . ?
Ir1 C11 2.020(7) . ?
F1 C7 1.363(9) . ?
F2 C8 1.366(9) . ?
F3 C13 1.369(9) . ?
F4 C15 1.361(8) . ?
F5 C30 1.314(10) . ?
F6 C30 1.321(10) . ?
F7 C30 1.324(9) . ?
N1 C1 1.354(9) . ?
N1 C5 1.365(9) . ?
N2 C7 1.304(10) . ?
N2 C8 1.324(11) . ?
N3 C17 1.372(9) . ?
N3 C21 1.338(10) . ?
N4 C25 1.337(10) . ?
N4 C29 1.334(9) . ?
N5 C23 1.355(9) . ?
N5 C24 1.334(10) . ?
N6 N7 1.353(8) . ?
N6 C23 1.323(9) . ?
N7 C24 1.356(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(11) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.355(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(11) . ?
C5 C6 1.459(10) . ?
C6 C7 1.397(9) . ?
C6 C10 1.390(10) . ?
C8 C9 1.354(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.405(10) . ?
C11 C12 1.395(11) . ?
C11 C16 1.443(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.365(11) . ?
C13 C14 1.364(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(12) . ?
C15 C16 1.393(10) . ?
C16 C17 1.450(11) . ?
C17 C18 1.391(10) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(11) . ?
C19 C20 1.385(11) . ?
C19 C22 1.494(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(11) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C30 1.475(11) . ?
C24 C25 1.451(10) . ?
C25 C26 1.397(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.360(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.376(13) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(10) . ?
C29 H29 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C1 C2 179.3(6) . . . . ?
Ir1 N1 C5 C4 -179.5(6) . . . . ?
Ir1 N1 C5 C6 0.9(8) . . . . ?
Ir1 N3 C17 C16 2.2(7) . . . . ?
Ir1 N3 C17 C18 -178.3(5) . . . . ?
Ir1 N3 C21 C20 178.7(5) . . . . ?
Ir1 N4 C25 C24 -2.2(9) . . . . ?
Ir1 N4 C25 C26 176.6(6) . . . . ?
Ir1 N4 C29 C28 -176.8(6) . . . . ?
Ir1 N7 C24 N5 -179.2(5) . . . . ?
Ir1 N7 C24 C25 0.7(9) . . . . ?
Ir1 C11 C12 C13 178.8(5) . . . . ?
Ir1 C11 C16 C15 -178.5(5) . . . . ?
Ir1 C11 C16 C17 2.1(7) . . . . ?
F2 C8 C9 C10 -177.2(7) . . . . ?
F3 C13 C14 C15 178.5(7) . . . . ?
F4 C15 C16 C11 179.5(6) . . . . ?
F4 C15 C16 C17 -1.3(10) . . . . ?
N1 C1 C2 C3 1.3(14) . . . . ?
N1 C5 C6 C7 176.9(8) . . . . ?
N1 C5 C6 C10 0.9(10) . . . . ?
N2 C8 C9 C10 1.6(13) . . . . ?
N3 C17 C18 C19 -0.5(10) . . . . ?
N4 C25 C26 C27 1.1(13) . . . . ?
N5 C23 C30 F5 -38.5(12) . . . . ?
N5 C23 C30 F6 82.4(10) . . . . ?
N5 C23 C30 F7 -158.7(8) . . . . ?
N5 C24 C25 N4 -179.0(8) . . . . ?
N5 C24 C25 C26 2.2(14) . . . . ?
N6 N7 C24 N5 -0.1(9) . . . . ?
N6 N7 C24 C25 179.8(6) . . . . ?
N6 C23 C30 F5 144.6(8) . . . . ?
N6 C23 C30 F6 -94.5(10) . . . . ?
N6 C23 C30 F7 24.4(12) . . . . ?
N7 N6 C23 N5 -0.6(9) . . . . ?
N7 N6 C23 C30 176.5(7) . . . . ?
N7 C24 C25 N4 1.0(11) . . . . ?
N7 C24 C25 C26 -177.7(8) . . . . ?
C1 N1 C5 C4 1.4(11) . . . . ?
C1 N1 C5 C6 -178.2(7) . . . . ?
C1 C2 C3 C4 -0.7(14) . . . . ?
C2 C3 C4 C5 0.5(14) . . . . ?
C3 C4 C5 N1 -0.9(13) . . . . ?
C3 C4 C5 C6 178.7(8) . . . . ?
C4 C5 C6 C7 -2.6(14) . . . . ?
C4 C5 C6 C10 -178.6(8) . . . . ?
C5 N1 C1 C2 -1.6(12) . . . . ?
C5 C6 C7 F1 3.9(13) . . . . ?
C5 C6 C7 N2 -176.4(8) . . . . ?
C5 C6 C10 Ir1 -2.4(9) . . . . ?
C5 C6 C10 C9 177.0(7) . . . . ?
C7 N2 C8 F2 177.5(7) . . . . ?
C7 N2 C8 C9 -1.4(14) . . . . ?
C7 C6 C10 Ir1 -178.8(6) . . . . ?
C7 C6 C10 C9 0.6(11) . . . . ?
C8 N2 C7 F1 -179.6(7) . . . . ?
C8 N2 C7 C6 0.7(13) . . . . ?
C8 C9 C10 Ir1 178.1(6) . . . . ?
C8 C9 C10 C6 -1.1(11) . . . . ?
C10 C6 C7 F1 179.9(7) . . . . ?
C10 C6 C7 N2 -0.4(13) . . . . ?
C11 C12 C13 F3 -179.0(6) . . . . ?
C11 C12 C13 C14 -0.7(12) . . . . ?
C11 C16 C17 N3 -2.8(8) . . . . ?
C11 C16 C17 C18 177.7(6) . . . . ?
C12 C11 C16 C15 -0.2(9) . . . . ?
C12 C11 C16 C17 -179.5(6) . . . . ?
C12 C13 C14 C15 0.2(12) . . . . ?
C13 C14 C15 F4 -179.5(6) . . . . ?
C13 C14 C15 C16 0.4(12) . . . . ?
C14 C15 C16 C11 -0.4(10) . . . . ?
C14 C15 C16 C17 178.9(7) . . . . ?
C15 C16 C17 N3 177.9(6) . . . . ?
C15 C16 C17 C18 -1.6(11) . . . . ?
C16 C11 C12 C13 0.7(10) . . . . ?
C16 C17 C18 C19 179.0(7) . . . . ?
C17 N3 C21 C20 0.3(10) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C17 C18 C19 C22 -177.7(6) . . . . ?
C18 C19 C20 C21 0.2(10) . . . . ?
C19 C20 C21 N3 -0.5(10) . . . . ?
C21 N3 C17 C16 -179.4(6) . . . . ?
C21 N3 C17 C18 0.2(9) . . . . ?
C22 C19 C20 C21 178.1(7) . . . . ?
C23 N5 C24 N7 -0.2(9) . . . . ?
C23 N5 C24 C25 179.9(8) . . . . ?
C23 N6 N7 Ir1 179.2(6) . . . . ?
C23 N6 N7 C24 0.4(8) . . . . ?
C24 N5 C23 N6 0.5(10) . . . . ?
C24 N5 C23 C30 -176.6(8) . . . . ?
C24 C25 C26 C27 179.8(8) . . . . ?
C25 N4 C29 C28 1.3(12) . . . . ?
C25 C26 C27 C28 -0.1(14) . . . . ?
C26 C27 C28 C29 -0.3(13) . . . . ?
C27 C28 C29 N4 -0.3(13) . . . . ?
C29 N4 C25 C24 179.5(7) . . . . ?
C29 N4 C25 C26 -1.7(12) . . . . ?
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 0.500 -0.755 487.9 81.4 '4 CH3OH'
2 0.500 0.000 -0.192 487.9 81.4 '4 CH3OH'
