#------------------------------------------------------------------------------
#$Date: 2021-03-18 06:29:41 +0100 (jue 18 de mar de 2021) $
#$Revision: 263109 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242417.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_7242417
loop_
_publ_author_name
'Ma, Zequn'
'Jing, Chaojun'
'Hang, Deyu'
'Fan, Hongtao'
'Duan, Lumeng'
'Fang, Shuqing'
'Yan, Li'
_publ_section_title
;
 Synthesis, characterization, and photoelectric properties of iridium(iii)
 complexes containing an N hetero-dibenzofuran C^N ligand
;
_journal_issue                   18
_journal_name_full               'RSC Advances'
_journal_page_first              11004
_journal_page_last               11010
_journal_paper_doi               10.1039/D0RA10584H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C47 H36 Ir N4 O4, C6'
_chemical_formula_sum            'C53 H36 Ir N4 O4'
_chemical_formula_weight         985.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.067(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6837(5)
_cell_length_b                   14.4095(4)
_cell_length_c                   18.9429(5)
_cell_measurement_reflns_used    14867
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.3000
_cell_measurement_theta_min      3.9610
_cell_volume                     4726.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -93.00 -66.00   0.50    0.20    --  -46.95-134.00-163.00   54
  2  ω   -118.00 -64.00   0.50    0.20    --  -46.95-135.00  17.00  108
  3  ω    -98.00 -57.00   0.50    0.20    --  -46.95 135.00  83.00   82
  4  ω     41.00  99.00   0.50    0.20    --   46.95-135.00  17.00  116
  5  ω     53.00  79.00   0.50    0.20    --   46.95-134.00-163.00   52
  6  ω     71.00  99.00   0.50    0.20    --   46.95 135.00  83.00   56
  7  ω   -140.00-115.00   0.50    0.80    --  -99.00-135.00  17.00   50
  8  ω    -99.00 -74.00   0.50    0.80    --  -99.00 134.00 -96.00   50
  9  ω   -124.00 -56.00   0.50    0.80    --  -99.00 135.00  83.00  136
 10  ω     71.00  97.00   0.50    0.80    --  103.25-134.00-163.00   52
 11  ω     96.00 121.00   0.50    0.80    --  103.25 135.00  83.00   50
 12  ω     32.00 123.00   0.50    0.80    --  103.25-135.00  17.00  182
 13  ω     86.00 128.00   0.50    0.80    --  103.25 134.00 -96.00   84
 14  ω   -118.00 -75.00   0.50    0.20    --  -46.95-125.00-120.00   86
 15  ω   -118.00 -24.00   0.50    0.20    --  -46.95 -77.00  30.00  188
 16  ω     36.00 119.00   0.50    0.20    --   46.95  38.00-180.00  166
 17  ω   -111.00 -86.00   0.50    0.80    --  -99.00 -30.00 -90.00   50
 18  ω   -115.00 -83.00   0.50    0.80    --  -99.00  61.00 120.00   64
 19  ω     97.00 168.00   0.50    0.80    --  103.25  30.00 -90.00  142
 20  ω     32.00 126.00   0.50    0.80    --  103.25 -77.00   0.00  188
 21  ω     48.00  74.00   0.50    0.80    --  103.25 -94.00-180.00   52
 22  ω     91.00 168.00   0.50    0.80    --  103.25  45.00 -60.00  154
 23  ω     76.00 108.00   0.50    0.80    --  103.25 -94.00-180.00   64
 24  ω     33.00 115.00   0.50    0.80    --  103.25 -45.00 120.00  164
 25  ω     28.00 115.00   0.50    0.80    --  103.25 -30.00 -30.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075612000
_diffrn_orient_matrix_UB_12      -0.0682443000
_diffrn_orient_matrix_UB_13      0.0649993000
_diffrn_orient_matrix_UB_21      -0.0067968000
_diffrn_orient_matrix_UB_22      -0.0823299000
_diffrn_orient_matrix_UB_23      -0.0540664000
_diffrn_orient_matrix_UB_31      0.0883906000
_diffrn_orient_matrix_UB_32      -0.0000743000
_diffrn_orient_matrix_UB_33      0.0235159000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41301
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.635
_diffrn_reflns_theta_min         2.552
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.997
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          2.194
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0933P)²+9.5504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6809
_reflns_number_total             9480
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra10584h2.cif
_cod_data_source_block           tx1000
_cod_database_code               7242417
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNO
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C26(H26), C12(H12), C25(H25), C29(H29), C21(H21), C30(H30),
 C13(H13), C20(H20), C1(H1), C4(H4), C19(H19), C18(H18), C3(H3), C2(H2),
 C36(H36), C41(H41), C44(H44), C39(H39)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C40(H40A,H40B,H40C), C47(H47A,H47B,
 H47C)
2.e :
 C45(H45)
;
_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 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.771
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.66178(2) 0.75003(2) 0.55850(2) 0.05316(12) Uani 1 1 d . . . . .
O2 O 0.4745(2) 0.5244(2) 0.34497(18) 0.0522(8) Uani 1 1 d . . . . .
O1 O 0.4757(2) 0.9749(3) 0.63557(19) 0.0547(8) Uani 1 1 d . . . . .
O3 O 0.7558(3) 0.7611(3) 0.6698(3) 0.0671(12) Uani 1 1 d . . . . .
O4 O 0.7502(3) 0.7381(3) 0.5110(3) 0.0677(12) Uani 1 1 d . . . . .
N1 N 0.6562(2) 0.8909(4) 0.5517(2) 0.0531(11) Uani 1 1 d . . . . .
N3 N 0.6565(2) 0.6092(3) 0.5621(2) 0.0523(10) Uani 1 1 d . . . . .
N4 N 0.3839(3) 0.4633(3) 0.2318(2) 0.0566(10) Uani 1 1 d . . . . .
N2 N 0.3849(3) 1.0354(3) 0.6814(3) 0.0606(11) Uani 1 1 d . . . . .
C7 C 0.5782(3) 0.7712(4) 0.5995(3) 0.0512(12) Uani 1 1 d . . . . .
C24 C 0.5772(4) 0.7272(4) 0.4569(3) 0.0526(12) Uani 1 1 d . . . . .
C23 C 0.5567(3) 0.6333(4) 0.4412(3) 0.0492(11) Uani 1 1 d . . . . .
C27 C 0.4610(3) 0.6807(4) 0.3185(3) 0.0502(12) Uani 1 1 d . . . . .
C28 C 0.4076(3) 0.6293(4) 0.2538(3) 0.0518(11) Uani 1 1 d . . . . .
C10 C 0.4626(3) 0.8183(4) 0.6521(3) 0.0526(12) Uani 1 1 d . . . . .
C6 C 0.5582(3) 0.8660(4) 0.5998(3) 0.0528(12) Uani 1 1 d . . . . .
C16 C 0.5004(3) 0.8863(4) 0.6268(3) 0.0514(12) Uani 1 1 d . . . . .
C22 C 0.6007(3) 0.5665(4) 0.4998(3) 0.0498(11) Uani 1 1 d . . . . .
C11 C 0.4090(3) 0.8691(4) 0.6771(3) 0.0534(12) Uani 1 1 d . . . . .
C33 C 0.4992(3) 0.6127(4) 0.3716(3) 0.0493(11) Uani 1 1 d . . . . .
C8 C 0.5417(3) 0.7044(4) 0.6266(3) 0.0572(13) Uani 1 1 d . . . . .
H8 H 0.556719 0.642686 0.627753 0.069 Uiso 1 1 calc R . . . .
C32 C 0.4178(3) 0.5362(4) 0.2727(3) 0.0523(11) Uani 1 1 d . . . . .
C9 C 0.4838(4) 0.7269(4) 0.6519(3) 0.0560(13) Uani 1 1 d . . . . .
H9 H 0.459237 0.680718 0.668648 0.067 Uiso 1 1 calc R . . . .
C26 C 0.4821(4) 0.7731(4) 0.3338(3) 0.0544(13) Uani 1 1 d . . . . .
H26 H 0.458009 0.818910 0.298208 0.065 Uiso 1 1 calc R . . . .
C15 C 0.4193(3) 0.9624(4) 0.6661(3) 0.0541(12) Uani 1 1 d . . . . .
C12 C 0.3558(3) 0.8480(4) 0.7100(3) 0.0582(13) Uani 1 1 d . . . . .
H12 H 0.346129 0.787014 0.719923 0.070 Uiso 1 1 calc R . . . .
C5 C 0.6011(3) 0.9340(4) 0.5736(3) 0.0522(12) Uani 1 1 d . . . . .
C25 C 0.5392(3) 0.7957(4) 0.4025(3) 0.0550(12) Uani 1 1 d . . . . .
H25 H 0.553010 0.857602 0.413256 0.066 Uiso 1 1 calc R . . . .
C29 C 0.3536(3) 0.6509(4) 0.1815(3) 0.0562(13) Uani 1 1 d . . . . .
H29 H 0.343253 0.711816 0.164607 0.067 Uiso 1 1 calc R . . . .
C21 C 0.5919(3) 0.4721(4) 0.4982(3) 0.0545(12) Uani 1 1 d . . . . .
H21 H 0.555337 0.444345 0.455531 0.065 Uiso 1 1 calc R . . . .
C30 C 0.3161(3) 0.5759(4) 0.1361(3) 0.0588(13) Uani 1 1 d . . . . .
H30 H 0.280118 0.586955 0.087348 0.071 Uiso 1 1 calc R . . . .
C13 C 0.3180(3) 0.9218(4) 0.7275(3) 0.0612(14) Uani 1 1 d . . . . .
H13 H 0.282073 0.910289 0.749626 0.073 Uiso 1 1 calc R . . . .
C20 C 0.6362(4) 0.4173(4) 0.5585(3) 0.0608(13) Uani 1 1 d . . . . .
H20 H 0.630303 0.353124 0.557214 0.073 Uiso 1 1 calc R . . . .
C1 C 0.6979(4) 0.9445(4) 0.5235(3) 0.0617(14) Uani 1 1 d . . . . .
H1 H 0.733648 0.916314 0.506980 0.074 Uiso 1 1 calc R . . . .
C4 C 0.5929(3) 1.0277(4) 0.5694(3) 0.0580(13) Uani 1 1 d . . . . .
H4 H 0.556607 1.055298 0.585464 0.070 Uiso 1 1 calc R . . . .
C19 C 0.6903(4) 0.4617(5) 0.6216(3) 0.0675(15) Uani 1 1 d . . . . .
H19 H 0.720795 0.427249 0.663659 0.081 Uiso 1 1 calc R . . . .
C31 C 0.3311(3) 0.4859(4) 0.1619(3) 0.0581(13) Uani 1 1 d . . . . .
C18 C 0.6981(3) 0.5560(4) 0.6213(3) 0.0635(14) Uani 1 1 d . . . . .
H18 H 0.733912 0.584441 0.664106 0.076 Uiso 1 1 calc R . . . .
C14 C 0.3325(3) 1.0128(4) 0.7125(3) 0.0606(14) Uani 1 1 d . . . . .
C3 C 0.6365(4) 1.0828(4) 0.5420(3) 0.0631(14) Uani 1 1 d . . . . .
H3 H 0.630633 1.146940 0.539439 0.076 Uiso 1 1 calc R . . . .
C34 C 0.2911(4) 0.4049(5) 0.1128(3) 0.0727(17) Uani 1 1 d . . . . .
H34A H 0.328279 0.368113 0.101492 0.109 Uiso 1 1 calc GR . . . .
H34B H 0.252752 0.427339 0.066221 0.109 Uiso 1 1 calc GR . . . .
H34C H 0.266741 0.367626 0.139390 0.109 Uiso 1 1 calc GR . . . .
C2 C 0.6900(4) 1.0391(5) 0.5182(3) 0.0690(16) Uani 1 1 d . . . . .
H2 H 0.720275 1.074001 0.498667 0.083 Uiso 1 1 calc R . . . .
C35 C 0.8256(5) 0.7570(5) 0.6821(5) 0.081(2) Uani 1 1 d . . . . .
C17 C 0.2916(4) 1.0924(5) 0.7316(4) 0.0785(18) Uani 1 1 d . . . . .
H17A H 0.328457 1.130696 0.769498 0.118 Uiso 1 1 calc GR . . . .
H17B H 0.254453 1.069132 0.751021 0.118 Uiso 1 1 calc GR . . . .
H17C H 0.265696 1.128529 0.686617 0.118 Uiso 1 1 calc GR . . . .
C36 C 0.8592(5) 0.7475(5) 0.6273(5) 0.092(3) Uani 1 1 d . . . . .
H36 H 0.912923 0.747703 0.645701 0.110 Uiso 1 1 calc R . . . .
C37 C 0.8211(5) 0.7377(6) 0.5475(5) 0.089(2) Uani 1 1 d . . . . .
C38 C 0.8821(6) 0.7572(8) 0.7662(6) 0.123(5) Uani 1 1 d . . . . .
H38 H 0.933113 0.757864 0.762646 0.147 Uiso 1 1 calc R . . . .
C41 C 0.8796(8) 0.6572(15) 0.8051(6) 0.162(7) Uani 1 1 d . . . . .
H41 H 0.863817 0.654722 0.846095 0.194 Uiso 1 1 calc R . . . .
C44 C 0.8889(8) 0.611(2) 0.5010(13) 0.253(16) Uani 1 1 d . . . . .
H44 H 0.879054 0.579571 0.539437 0.304 Uiso 1 1 calc R . . . .
C43 C 0.8707(8) 0.7262(12) 0.5012(8) 0.152(5) Uani 1 1 d . . . . .
C40 C 0.8858(8) 0.9258(12) 0.7727(13) 0.225(12) Uani 1 1 d . . . . .
H40A H 0.836024 0.944492 0.737108 0.338 Uiso 1 1 calc GR . . . .
H40B H 0.921433 0.922289 0.747106 0.338 Uiso 1 1 calc GR . . . .
H40C H 0.904106 0.970356 0.813219 0.338 Uiso 1 1 calc GR . . . .
C47 C 0.8868(10) 0.8880(17) 0.4846(12) 0.242(14) Uani 1 1 d . . . . .
H47A H 0.835836 0.882937 0.446051 0.362 Uiso 1 1 calc GR . . . .
H47B H 0.917737 0.927550 0.466767 0.362 Uiso 1 1 calc GR . . . .
H47C H 0.883549 0.913850 0.530017 0.362 Uiso 1 1 calc GR . . . .
C39 C 0.8800(10) 0.8401(17) 0.8022(11) 0.257(16) Uani 1 1 d . . . . .
H39 H 0.874382 0.837877 0.848911 0.309 Uiso 1 1 calc R . . . .
C46 C 0.9231(14) 0.793(3) 0.5018(15) 0.45(3) Uani 1 1 d . . . . .
H46A H 0.944998 0.777737 0.464303 0.535 Uiso 1 1 calc R . . . .
H46B H 0.964733 0.794114 0.551463 0.535 Uiso 1 1 calc R . . . .
C42 C 0.8993(11) 0.5792(15) 0.7800(11) 0.200(8) Uani 1 1 d . . . . .
C48 C 0.156(2) 1.277(2) 0.749(2) 0.295(14) Uiso 1 1 d . . . . .
C52 C 0.139(2) 1.211(3) 0.988(3) 0.378(19) Uiso 1 1 d . . . . .
C51 C 0.090(2) 1.163(3) 0.909(3) 0.43(3) Uiso 1 1 d . . . . .
C45 C 0.9070(15) 0.568(2) 0.471(2) 0.38(2) Uani 1 1 d . . . . .
H45 H 0.924224 0.528038 0.442103 0.452 Uiso 1 1 calc R . . . .
C50 C 0.136(3) 1.216(4) 0.832(3) 0.45(3) Uiso 1 1 d . . . . .
C49 C 0.105(3) 1.309(4) 0.914(4) 0.53(3) Uiso 1 1 d . . . . .
C0AA C 0.122(2) 1.301(3) 0.822(3) 0.43(2) Uiso 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'
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
O4 Ir1 O3 86.82(19) . . ?
N1 Ir1 O3 89.53(16) . . ?
N1 Ir1 O4 94.72(16) . . ?
N1 Ir1 N3 174.65(18) . . ?
N3 Ir1 O3 94.12(16) . . ?
N3 Ir1 O4 89.38(16) . . ?
C7 Ir1 O3 94.3(2) . . ?
C7 Ir1 O4 175.57(18) . . ?
C7 Ir1 N1 81.03(19) . . ?
C7 Ir1 N3 94.8(2) . . ?
C24 Ir1 O3 174.73(19) . . ?
C24 Ir1 O4 92.2(2) . . ?
C24 Ir1 N1 95.7(2) . . ?
C24 Ir1 N3 80.7(2) . . ?
C24 Ir1 C7 87.1(2) . . ?
C33 O2 C32 105.8(4) . . ?
C16 O1 C15 105.6(4) . . ?
C35 O3 Ir1 125.9(5) . . ?
C37 O4 Ir1 126.2(5) . . ?
C5 N1 Ir1 116.9(3) . . ?
C1 N1 Ir1 125.1(4) . . ?
C1 N1 C5 117.8(5) . . ?
C22 N3 Ir1 116.3(3) . . ?
C18 N3 Ir1 125.4(4) . . ?
C18 N3 C22 118.2(5) . . ?
C32 N4 C31 113.2(5) . . ?
C15 N2 C14 113.2(5) . . ?
C6 C7 Ir1 113.1(4) . . ?
C8 C7 Ir1 126.8(4) . . ?
C8 C7 C6 120.1(5) . . ?
C23 C24 Ir1 114.4(4) . . ?
C25 C24 Ir1 125.8(4) . . ?
C25 C24 C23 119.7(5) . . ?
C24 C23 C22 116.2(5) . . ?
C33 C23 C24 117.3(5) . . ?
C33 C23 C22 126.5(5) . . ?
C33 C27 C28 104.7(5) . . ?
C26 C27 C28 135.5(5) . . ?
C26 C27 C33 119.7(5) . . ?
C32 C28 C27 106.9(4) . . ?
C32 C28 C29 116.7(5) . . ?
C29 C28 C27 136.4(5) . . ?
C16 C10 C11 104.9(5) . . ?
C9 C10 C16 119.2(5) . . ?
C9 C10 C11 135.8(5) . . ?
C7 C6 C5 117.7(5) . . ?
C16 C6 C7 116.6(5) . . ?
C16 C6 C5 125.7(5) . . ?
O1 C16 C10 111.7(5) . . ?
O1 C16 C6 125.3(5) . . ?
C6 C16 C10 122.9(5) . . ?
N3 C22 C23 112.4(5) . . ?
C21 C22 N3 120.2(5) . . ?
C21 C22 C23 127.4(5) . . ?
C15 C11 C10 106.7(4) . . ?
C15 C11 C12 116.3(5) . . ?
C12 C11 C10 136.9(5) . . ?
O2 C33 C23 125.3(5) . . ?
O2 C33 C27 111.9(4) . . ?
C23 C33 C27 122.8(5) . . ?
C9 C8 C7 121.7(6) . . ?
N4 C32 O2 120.1(5) . . ?
N4 C32 C28 129.2(5) . . ?
C28 C32 O2 110.7(5) . . ?
C10 C9 C8 119.5(5) . . ?
C25 C26 C27 118.9(5) . . ?
N2 C15 O1 119.6(5) . . ?
N2 C15 C11 129.3(5) . . ?
C11 C15 O1 111.0(5) . . ?
C13 C12 C11 117.0(5) . . ?
N1 C5 C6 111.2(5) . . ?
C4 C5 N1 120.4(5) . . ?
C4 C5 C6 128.3(5) . . ?
C26 C25 C24 121.6(5) . . ?
C30 C29 C28 116.3(5) . . ?
C22 C21 C20 121.4(5) . . ?
C31 C30 C29 121.5(5) . . ?
C12 C13 C14 121.3(5) . . ?
C21 C20 C19 117.5(6) . . ?
N1 C1 C2 122.6(6) . . ?
C5 C4 C3 121.8(6) . . ?
C18 C19 C20 119.8(5) . . ?
N4 C31 C30 123.2(5) . . ?
N4 C31 C34 115.2(5) . . ?
C30 C31 C34 121.6(5) . . ?
N3 C18 C19 122.9(6) . . ?
N2 C14 C13 122.9(6) . . ?
N2 C14 C17 116.0(6) . . ?
C13 C14 C17 121.1(5) . . ?
C4 C3 C2 117.6(6) . . ?
C1 C2 C3 119.8(5) . . ?
O3 C35 C36 126.7(8) . . ?
O3 C35 C38 117.2(8) . . ?
C36 C35 C38 116.0(8) . . ?
C35 C36 C37 127.7(8) . . ?
O4 C37 C36 126.7(8) . . ?
O4 C37 C43 116.0(9) . . ?
C36 C37 C43 117.4(9) . . ?
C35 C38 C41 109.8(8) . . ?
C39 C38 C35 112.0(12) . . ?
C39 C38 C41 122.1(18) . . ?
C42 C41 C38 122.1(15) . . ?
C45 C44 C43 136(4) . . ?
C37 C43 C44 106.0(12) . . ?
C46 C43 C37 120.7(17) . . ?
C46 C43 C44 123(2) . . ?
C40 C39 C38 124(2) . . ?
C43 C46 C47 112(2) . . ?
C0AA C48 C50 39(3) . . ?
C0AA C50 C48 62(3) . . ?
C48 C0AA C49 166(4) . . ?
C50 C0AA C48 79(4) . . ?
C50 C0AA C49 91(4) . . ?
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 O3 2.185(5) . ?
Ir1 O4 2.164(5) . ?
Ir1 N1 2.035(5) . ?
Ir1 N3 2.035(5) . ?
Ir1 C7 2.012(6) . ?
Ir1 C24 2.006(6) . ?
O2 C33 1.383(6) . ?
O2 C32 1.391(6) . ?
O1 C16 1.389(6) . ?
O1 C15 1.391(6) . ?
O3 C35 1.237(10) . ?
O4 C37 1.243(11) . ?
N1 C5 1.391(7) . ?
N1 C1 1.343(7) . ?
N3 C22 1.391(7) . ?
N3 C18 1.340(7) . ?
N4 C32 1.318(7) . ?
N4 C31 1.360(7) . ?
N2 C15 1.321(7) . ?
N2 C14 1.359(7) . ?
C7 C6 1.417(8) . ?
C7 C8 1.385(8) . ?
C24 C23 1.408(8) . ?
C24 C25 1.411(8) . ?
C23 C22 1.466(7) . ?
C23 C33 1.385(7) . ?
C27 C28 1.458(7) . ?
C27 C33 1.393(7) . ?
C27 C26 1.388(8) . ?
C28 C32 1.382(8) . ?
C28 C29 1.396(7) . ?
C10 C16 1.395(7) . ?
C10 C11 1.457(8) . ?
C10 C9 1.375(8) . ?
C6 C16 1.387(7) . ?
C6 C5 1.466(7) . ?
C22 C21 1.369(7) . ?
C11 C15 1.385(8) . ?
C11 C12 1.391(7) . ?
C8 C9 1.375(8) . ?
C26 C25 1.377(8) . ?
C12 C13 1.384(8) . ?
C5 C4 1.358(8) . ?
C29 C30 1.394(8) . ?
C21 C20 1.380(8) . ?
C30 C31 1.377(8) . ?
C13 C14 1.390(8) . ?
C20 C19 1.397(9) . ?
C1 C2 1.371(9) . ?
C4 C3 1.373(8) . ?
C19 C18 1.367(9) . ?
C31 C34 1.505(8) . ?
C14 C17 1.496(9) . ?
C3 C2 1.392(9) . ?
C35 C36 1.408(13) . ?
C35 C38 1.546(13) . ?
C36 C37 1.415(13) . ?
C37 C43 1.506(13) . ?
C38 C41 1.63(2) . ?
C38 C39 1.384(19) . ?
C41 C42 1.33(2) . ?
C44 C43 1.70(3) . ?
C44 C45 0.98(4) . ?
C43 C46 1.37(3) . ?
C40 C39 1.38(3) . ?
C47 C46 1.51(5) . ?
C48 C50 1.95(6) . ?
C48 C0AA 1.76(5) . ?
C52 C51 1.59(5) . ?
C50 C0AA 1.26(8) . ?
C49 C0AA 1.88(7) . ?
