#------------------------------------------------------------------------------
#$Date: 2022-08-23 01:08:31 +0300 (Tue, 23 Aug 2022) $
#$Revision: 277345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567507.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_1567507
loop_
_publ_author_name
'Yu. Gitlina, Anastasia'
'Fadaei-Tirani, Farzaneh'
'Ruggi, Albert'
'Plaice, Carolina'
'Severin, Kay'
_publ_section_title
;
 Acid-base-induced fac → mer isomerization of luminescent
 iridium(iii) complexes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02808E
_journal_year                    2022
_chemical_formula_moiety         'C69 H48 Ir N3, C H2 Cl2'
_chemical_formula_sum            'C70 H50 Cl2 Ir N3'
_chemical_formula_weight         1196.23
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2022-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                100.2746(8)
_cell_angle_beta                 100.6552(8)
_cell_angle_gamma                105.2857(7)
_cell_formula_units_Z            2
_cell_length_a                   13.85396(12)
_cell_length_b                   14.21567(12)
_cell_length_c                   14.60645(14)
_cell_measurement_reflns_used    45783
_cell_measurement_temperature    139.99(10)
_cell_measurement_theta_max      75.9960
_cell_measurement_theta_min      3.1620
_cell_volume                     2647.62(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     49.00  84.00   0.50    0.05    --   46.00  73.00  65.85   70
  2  ω     55.00  85.00   0.50    0.05    --   50.00  69.00  13.24   60
  3  ω     57.00  88.00   0.50    0.05    --   50.00  64.00 -58.95   62
  4  ω     46.00  76.00   0.50    0.05    --   38.00  60.00-147.72   60
  5  ω     10.00  35.00   0.50    0.05    --   59.26 -30.00 -90.00   50
  6  ω     74.00 100.00   0.50    0.05    --   79.85-111.00-120.00   52
  7  ω     39.00 110.00   0.50    0.05    --   83.00-122.00  11.35  142
  8  ω     55.00 101.00   0.50    0.05    --   79.85-111.00  30.00   92
  9  ω     46.00 116.00   0.50    0.05    --   83.00-130.00 170.33  140
 10  ω     68.00 109.00   0.50    0.05    --   83.00-117.00  73.70   82
 11  ω     60.00  99.00   0.50    0.05    --   79.85-111.00  90.00   78
 12  ω     48.00  74.00   0.50    0.05    --   79.85-111.00 -30.00   52
 13  ω     48.00 103.00   0.50    0.05    --   79.85-111.00 -90.00  110
 14  ω     53.00 102.00   0.50    0.05    --   79.85-111.00-150.00   98
 15  ω     69.00 103.00   0.50    0.05    --   79.85-111.00-180.00   68
 16  ω     40.00  87.00   0.50    0.05    --   79.85 -95.00-180.00   94
 17  ω     59.00  86.00   0.50    0.05    --   79.85-111.00 -60.00   54
 18  ω     53.00  78.00   0.50    0.05    --   79.85 -95.00   0.00   50
 19  ω     40.00  78.00   0.50    0.05    --   79.85 -95.00  60.00   76
 20  ω     45.00  82.00   0.50    0.05    --   83.00-108.00 123.11   74
 21  ω     41.00  67.00   0.50    0.05    --   79.85 -95.00 150.00   52
 22  ω     46.00  73.00   0.50    0.05    --   79.85 -95.00  90.00   54
 23  ω     41.00  82.00   0.50    0.05    --   73.26 -95.00  60.00   82
 24  ω     51.00  79.00   0.50    0.05    --   73.26 -93.00 124.00   56
 25  ω     41.00  71.00   0.50    0.05    --   79.85 -95.00  30.00   60
 26  ω     41.00  66.00   0.50    0.05    --   79.85 -93.00 124.00   50
 27  ω     20.00  61.00   0.50    0.05    --   59.26 -93.00 124.00   82
 28  ω     43.00  84.00   0.50    0.05    --   79.85 -95.00 -60.00   82
 29  ω     42.00  79.00   0.50    0.05    --   79.85 -95.00-120.00   74
 30  ω     48.00  74.00   0.50    0.05    --   79.85 -95.00-150.00   52
 31  ω     68.00  94.00   0.50    0.05    --   79.85   0.00-180.00   52
 32  ω     90.00 116.00   0.50    0.05    --   83.00  80.00 -70.18   52
 33  ω     97.00 126.00   0.50    0.05    --   83.00  58.00  -9.51   58
 34  ω     81.00 125.00   0.50    0.05    --   79.85  30.00-120.00   88
 35  ω     82.00 108.00   0.50    0.05    --   70.00  73.00  43.37   52
 36  ω     75.00 101.00   0.50    0.05    --   66.00  74.00 135.62   52
 37  ω     90.00 127.00   0.50    0.05    --   83.00  59.00 165.70   74
 38  ω     83.00 108.00   0.50    0.05    --   79.85  30.00  60.00   50
 39  ω     96.00 121.00   0.50    0.05    --   79.85  30.00  30.00   50
 40  ω     82.00 107.00   0.50    0.05    --   79.85  30.00 -30.00   50
 41  ω     81.00 128.00   0.50    0.05    --   79.85  30.00 -60.00   94
 42  ω     68.00 127.00   0.50    0.05    --   83.00  24.00 -88.72  118
 43  ω     49.00 106.00   0.50    0.05    --   83.00   7.00-143.92  114
 44  ω     83.00 114.00   0.50    0.05    --   79.85   0.00-120.00   62
 45  ω     86.00 115.00   0.50    0.05    --   79.85  15.00 -60.00   58
 46  ω     55.00 102.00   0.50    0.05    --   83.00   6.00  39.13   94
 47  ω     46.00 104.00   0.50    0.05    --   83.00   5.00 123.85  116
 48  ω     63.00 132.00   0.50    0.05    --   83.00  22.00 122.45  138
 49  ω     67.00 120.00   0.50    0.05    --   79.85 178.00 120.00  106
 50  ω     55.00 110.00   0.50    0.05    --   83.00 161.00-120.20  110
 51  ω     94.00 119.00   0.50    0.05    --   79.85 178.00 -60.00   50
 52  ω     16.00  41.00   0.50    0.05    --   18.00  82.00 168.72   50
 53  ω    -66.00 -27.00   0.50    0.05    --  -62.07  93.00-124.00   78
 54  ω    -68.00 -42.00   0.50    0.05    --  -74.55  93.00-124.00   52
 55  ω   -113.00 -63.00   0.50    0.05    --  -79.25 130.00-176.35  100
 56  ω   -114.00 -87.00   0.50    0.05    --  -79.25 132.00-144.94   54
 57  ω   -113.00 -66.00   0.50    0.05    --  -79.25 130.00-114.41   94
 58  ω    -75.00 -32.00   0.50    0.05    --  -75.95 125.00 -90.00   86
 59  ω    -85.00 -60.00   0.50    0.05    --  -75.95  93.00-124.00   50
 60  ω   -106.00 -75.00   0.50    0.05    --  -70.00 -72.00-148.94   62
 61  ω   -122.00 -87.00   0.50    0.05    --  -75.95-125.00-120.00   70
 62  ω   -120.00 -89.00   0.50    0.05    --  -79.25 -58.00-125.26   62
 63  ω   -121.00 -76.00   0.50    0.05    --  -75.95-125.00  30.00   90
 64  ω   -119.00 -89.00   0.50    0.05    --  -79.25 -58.00 133.46   60
 65  ω   -119.00 -80.00   0.50    0.05    --  -79.25-118.00 144.03   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090127000
_diffrn_orient_matrix_UB_12      -0.0076410000
_diffrn_orient_matrix_UB_13      0.1021539000
_diffrn_orient_matrix_UB_21      0.0676525000
_diffrn_orient_matrix_UB_22      -0.0703629000
_diffrn_orient_matrix_UB_23      0.0003048000
_diffrn_orient_matrix_UB_31      0.0973385000
_diffrn_orient_matrix_UB_32      0.0915457000
_diffrn_orient_matrix_UB_33      0.0422348000
_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  0.0184
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            56071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.166
_diffrn_reflns_theta_min         3.171
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.173
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0161
_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)+(0.0166P)²+1.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10760
_reflns_number_total             10852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02808e3.cif
_cod_data_source_block           ag281p-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1567507
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C70 H50 Cl2 Ir N3'
_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   0.790
_shelx_estimated_absorpt_t_min   0.297
_reflns_odcompleteness_completeness 99.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl2A-C70 \\sim Cl2B-C70 \\sim Cl1A-C70 \\sim Cl1B-C70
 with sigma of 0.02
 Cl2A-Cl1A \\sim Cl2B-Cl1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim Cl1B \\sim Cl2A \\sim Cl2B \\sim C70: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(Cl1B)=Sof(Cl2B)=Sof(H70C)=Sof(H70D)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(H70A)=Sof(H70B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C70(H70C,H70D), C70(H70A,H70B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C33(H33), C34(H34),
 C36(H36), C37(H37), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45),
  C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C54(H54), C56(H56),
 C57(H57), C59(H59), C60(H60), C62(H62), C63(H63), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69)
;
_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
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.487
_oxdiff_exptl_absorpt_empirical_full_min 0.780
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 0.54692(2) 0.70643(2) 0.31722(2) 0.01615(2) Uani 1 1 d . . . . .
N1 N 0.51503(11) 0.78756(10) 0.43942(10) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.46948(10) 0.77334(10) 0.21926(10) 0.0199(3) Uani 1 1 d . . . . .
N3 N 0.42305(11) 0.57246(10) 0.29612(10) 0.0206(3) Uani 1 1 d . . . . .
C1 C 0.43082(14) 0.75837(13) 0.47334(13) 0.0251(3) Uani 1 1 d . . . . .
H1 H 0.380880 0.695289 0.441822 0.030 Uiso 1 1 calc R U . . .
C2 C 0.41354(15) 0.81578(15) 0.55185(14) 0.0320(4) Uani 1 1 d . . . . .
H2 H 0.352671 0.793456 0.573328 0.038 Uiso 1 1 calc R U . . .
C3 C 0.48783(16) 0.90711(15) 0.59841(14) 0.0349(4) Uani 1 1 d . . . . .
H3 H 0.479295 0.947752 0.653591 0.042 Uiso 1 1 calc R U . . .
C4 C 0.57417(15) 0.93833(14) 0.56386(13) 0.0301(4) Uani 1 1 d . . . . .
H4 H 0.625068 1.000927 0.595089 0.036 Uiso 1 1 calc R U . . .
C5 C 0.58690(13) 0.87819(12) 0.48316(12) 0.0215(3) Uani 1 1 d . . . . .
C6 C 0.67296(13) 0.90369(12) 0.43757(11) 0.0208(3) Uani 1 1 d . . . . .
C7 C 0.66963(12) 0.83077(12) 0.35585(11) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.75301(12) 0.85245(12) 0.31309(11) 0.0204(3) Uani 1 1 d . . . . .
H8 H 0.752738 0.805594 0.257755 0.025 Uiso 1 1 calc R U . . .
C9 C 0.83624(13) 0.94012(13) 0.34866(12) 0.0230(3) Uani 1 1 d . . . . .
C10 C 0.83617(14) 1.01146(14) 0.42860(12) 0.0273(4) Uani 1 1 d . . . . .
H10 H 0.892034 1.071911 0.452934 0.033 Uiso 1 1 calc R U . . .
C11 C 0.75447(14) 0.99345(13) 0.47187(12) 0.0257(4) Uani 1 1 d . . . . .
H11 H 0.753735 1.042328 0.525163 0.031 Uiso 1 1 calc R U . . .
C12 C 0.92251(13) 0.95896(13) 0.30064(12) 0.0233(3) Uani 1 1 d . . . . .
C13 C 0.90334(13) 0.93731(13) 0.20084(12) 0.0238(3) Uani 1 1 d . . . . .
H13 H 0.834546 0.906191 0.163304 0.029 Uiso 1 1 calc R U . . .
C14 C 0.98302(13) 0.96044(13) 0.15547(12) 0.0231(3) Uani 1 1 d . . . . .
H14 H 0.967656 0.946316 0.087390 0.028 Uiso 1 1 calc R U . . .
C15 C 1.08575(13) 1.00424(12) 0.20818(12) 0.0221(3) Uani 1 1 d . . . . .
C16 C 1.10527(13) 1.02338(13) 0.30798(13) 0.0256(4) Uani 1 1 d . . . . .
H16 H 1.174398 1.051419 0.345426 0.031 Uiso 1 1 calc R U . . .
C17 C 1.02530(13) 1.00211(14) 0.35348(13) 0.0270(4) Uani 1 1 d . . . . .
H17 H 1.040521 1.017071 0.421578 0.032 Uiso 1 1 calc R U . . .
C18 C 1.16857(12) 1.03230(13) 0.15748(12) 0.0223(3) Uani 1 1 d . . . . .
C19 C 1.16007(13) 0.97736(14) 0.06564(13) 0.0261(4) Uani 1 1 d . . . . .
H19 H 1.103837 0.917757 0.037704 0.031 Uiso 1 1 calc R U . . .
C20 C 1.23266(14) 1.00852(15) 0.01434(14) 0.0302(4) Uani 1 1 d . . . . .
H20 H 1.225516 0.970417 -0.048329 0.036 Uiso 1 1 calc R U . . .
C21 C 1.31517(14) 1.09473(16) 0.05418(15) 0.0341(4) Uani 1 1 d . . . . .
H21 H 1.363972 1.116828 0.018581 0.041 Uiso 1 1 calc R U . . .
C22 C 1.32628(14) 1.14870(15) 0.14630(16) 0.0341(4) Uani 1 1 d . . . . .
H22 H 1.383681 1.207276 0.174392 0.041 Uiso 1 1 calc R U . . .
C23 C 1.25397(13) 1.11772(14) 0.19797(14) 0.0274(4) Uani 1 1 d . . . . .
H23 H 1.262703 1.154961 0.261378 0.033 Uiso 1 1 calc R U . . .
C24 C 0.41519(14) 0.83657(13) 0.24007(13) 0.0260(4) Uani 1 1 d . . . . .
H24 H 0.406418 0.851404 0.303482 0.031 Uiso 1 1 calc R U . . .
C25 C 0.37174(15) 0.88080(15) 0.17379(14) 0.0328(4) Uani 1 1 d . . . . .
H25 H 0.334283 0.925543 0.191039 0.039 Uiso 1 1 calc R U . . .
C26 C 0.38416(16) 0.85823(15) 0.08110(14) 0.0339(4) Uani 1 1 d . . . . .
H26 H 0.354755 0.887146 0.033566 0.041 Uiso 1 1 calc R U . . .
C27 C 0.43931(14) 0.79376(14) 0.05864(13) 0.0284(4) Uani 1 1 d . . . . .
H27 H 0.448009 0.777835 -0.004698 0.034 Uiso 1 1 calc R U . . .
C28 C 0.48257(12) 0.75160(12) 0.12869(12) 0.0207(3) Uani 1 1 d . . . . .
C29 C 0.54409(12) 0.68367(12) 0.11412(12) 0.0199(3) Uani 1 1 d . . . . .
C30 C 0.58330(12) 0.65103(11) 0.19539(11) 0.0179(3) Uani 1 1 d . . . . .
C31 C 0.64563(12) 0.58898(12) 0.18197(11) 0.0197(3) Uani 1 1 d . . . . .
H31 H 0.671274 0.563792 0.234280 0.024 Uiso 1 1 calc R U . . .
C32 C 0.67178(12) 0.56246(12) 0.09512(12) 0.0205(3) Uani 1 1 d . . . . .
C33 C 0.63065(14) 0.59580(14) 0.01640(12) 0.0257(4) Uani 1 1 d . . . . .
H33 H 0.646796 0.577720 -0.043435 0.031 Uiso 1 1 calc R U . . .
C34 C 0.56671(13) 0.65488(13) 0.02583(12) 0.0250(3) Uani 1 1 d . . . . .
H34 H 0.537841 0.676151 -0.028033 0.030 Uiso 1 1 calc R U . . .
C35 C 0.74454(13) 0.50319(12) 0.08615(12) 0.0212(3) Uani 1 1 d . . . . .
C36 C 0.82240(13) 0.50800(13) 0.16423(12) 0.0232(3) Uani 1 1 d . . . . .
H36 H 0.827607 0.548199 0.225404 0.028 Uiso 1 1 calc R U . . .
C37 C 0.89236(14) 0.45505(13) 0.15402(12) 0.0246(3) Uani 1 1 d . . . . .
H37 H 0.944018 0.458790 0.208496 0.030 Uiso 1 1 calc R U . . .
C38 C 0.88800(13) 0.39626(12) 0.06479(12) 0.0222(3) Uani 1 1 d . . . . .
C39 C 0.81084(14) 0.39181(13) -0.01322(12) 0.0259(4) Uani 1 1 d . . . . .
H39 H 0.806558 0.352802 -0.074685 0.031 Uiso 1 1 calc R U . . .
C40 C 0.74018(13) 0.44345(13) -0.00254(12) 0.0254(4) Uani 1 1 d . . . . .
H40 H 0.687464 0.438170 -0.056775 0.031 Uiso 1 1 calc R U . . .
C41 C 0.96344(13) 0.34013(12) 0.05514(12) 0.0219(3) Uani 1 1 d . . . . .
C42 C 0.98196(13) 0.28091(13) 0.11855(12) 0.0246(3) Uani 1 1 d . . . . .
H42 H 0.944787 0.275360 0.166869 0.030 Uiso 1 1 calc R U . . .
C43 C 1.05403(14) 0.22991(13) 0.11208(13) 0.0271(4) Uani 1 1 d . . . . .
H43 H 1.065446 0.189209 0.155429 0.032 Uiso 1 1 calc R U . . .
C44 C 1.10936(13) 0.23825(13) 0.04247(13) 0.0280(4) Uani 1 1 d . . . . .
H44 H 1.159615 0.204294 0.038702 0.034 Uiso 1 1 calc R U . . .
C45 C 1.09118(14) 0.29613(14) -0.02144(14) 0.0291(4) Uani 1 1 d . . . . .
H45 H 1.128631 0.301431 -0.069582 0.035 Uiso 1 1 calc R U . . .
C46 C 1.01839(14) 0.34666(13) -0.01567(13) 0.0263(4) Uani 1 1 d . . . . .
H46 H 1.005989 0.385882 -0.060217 0.032 Uiso 1 1 calc R U . . .
C47 C 0.32473(13) 0.55520(13) 0.24925(12) 0.0248(3) Uani 1 1 d . . . . .
H47 H 0.306901 0.607111 0.223902 0.030 Uiso 1 1 calc R U . . .
C48 C 0.24834(14) 0.46563(14) 0.23612(13) 0.0312(4) Uani 1 1 d . . . . .
H48 H 0.179589 0.455600 0.202113 0.037 Uiso 1 1 calc R U . . .
C49 C 0.27518(15) 0.39071(14) 0.27417(14) 0.0338(4) Uani 1 1 d . . . . .
H49 H 0.224616 0.328030 0.266323 0.041 Uiso 1 1 calc R U . . .
C50 C 0.37535(15) 0.40760(14) 0.32333(14) 0.0313(4) Uani 1 1 d . . . . .
H50 H 0.393909 0.356577 0.349753 0.038 Uiso 1 1 calc R U . . .
C51 C 0.44990(13) 0.49969(12) 0.33449(12) 0.0228(3) Uani 1 1 d . . . . .
C52 C 0.55772(13) 0.52880(12) 0.38770(12) 0.0230(3) Uani 1 1 d . . . . .
C53 C 0.61819(13) 0.62812(12) 0.39376(11) 0.0199(3) Uani 1 1 d . . . . .
C54 C 0.72069(13) 0.65806(13) 0.44765(11) 0.0213(3) Uani 1 1 d . . . . .
H54 H 0.763002 0.724442 0.453494 0.026 Uiso 1 1 calc R U . . .
C55 C 0.76357(14) 0.59457(13) 0.49327(12) 0.0244(3) Uani 1 1 d . . . . .
C56 C 0.70183(16) 0.49584(14) 0.48251(13) 0.0310(4) Uani 1 1 d . . . . .
H56 H 0.729982 0.450758 0.510958 0.037 Uiso 1 1 calc R U . . .
C57 C 0.60028(15) 0.46391(13) 0.43071(13) 0.0305(4) Uani 1 1 d . . . . .
H57 H 0.558865 0.397023 0.424247 0.037 Uiso 1 1 calc R U . . .
C58 C 0.87172(14) 0.63245(14) 0.55175(12) 0.0256(4) Uani 1 1 d . . . . .
C59 C 0.91717(14) 0.73404(14) 0.59680(13) 0.0278(4) Uani 1 1 d . . . . .
H59 H 0.876875 0.778475 0.592142 0.033 Uiso 1 1 calc R U . . .
C60 C 1.01926(14) 0.77205(15) 0.64809(14) 0.0304(4) Uani 1 1 d . . . . .
H60 H 1.046978 0.841662 0.678277 0.036 Uiso 1 1 calc R U . . .
C61 C 1.08258(14) 0.71055(16) 0.65657(13) 0.0303(4) Uani 1 1 d . . . . .
C62 C 1.03605(16) 0.60857(17) 0.61536(13) 0.0370(5) Uani 1 1 d . . . . .
H62 H 1.075851 0.563919 0.621793 0.044 Uiso 1 1 calc R U . . .
C63 C 0.93321(16) 0.56995(16) 0.56508(13) 0.0343(4) Uani 1 1 d . . . . .
H63 H 0.904039 0.499574 0.539207 0.041 Uiso 1 1 calc R U . . .
C64 C 1.19404(15) 0.75429(18) 0.70949(13) 0.0346(4) Uani 1 1 d . . . . .
C65 C 1.23807(17) 0.8571(2) 0.74788(16) 0.0480(6) Uani 1 1 d . . . . .
H65 H 1.196524 0.900066 0.740329 0.058 Uiso 1 1 calc R U . . .
C66 C 1.34142(17) 0.8987(2) 0.79709(16) 0.0549(7) Uani 1 1 d . . . . .
H66 H 1.369657 0.969237 0.822536 0.066 Uiso 1 1 calc R U . . .
C67 C 1.40251(17) 0.8375(2) 0.80878(16) 0.0528(7) Uani 1 1 d . . . . .
H67 H 1.472953 0.865421 0.842744 0.063 Uiso 1 1 calc R U . . .
C68 C 1.36115(18) 0.7361(3) 0.7711(2) 0.0616(8) Uani 1 1 d . . . . .
H68 H 1.403388 0.693784 0.778986 0.074 Uiso 1 1 calc R U . . .
C69 C 1.25776(17) 0.6941(2) 0.72140(19) 0.0497(6) Uani 1 1 d . . . . .
H69 H 1.230538 0.623652 0.695356 0.060 Uiso 1 1 calc R U . . .
Cl1A Cl 0.8269(2) 0.2282(3) 0.7218(3) 0.0666(9) Uani 0.557(14) 1 d D U P A 1
Cl1B Cl 0.8303(4) 0.2598(8) 0.6993(5) 0.1109(16) Uani 0.443(14) 1 d D U P A 2
Cl2A Cl 0.9739(7) 0.2913(5) 0.6094(3) 0.1048(16) Uani 0.557(14) 1 d D U P A 1
Cl2B Cl 1.0048(3) 0.2731(3) 0.6159(3) 0.0572(9) Uani 0.443(14) 1 d D U P A 2
C70 C 0.95586(18) 0.25437(19) 0.71435(18) 0.0477(5) Uani 1 1 d D U . . .
H70C H 1.000448 0.306246 0.771982 0.057 Uiso 0.443(14) 1 calc R U P A 2
H70D H 0.957343 0.187933 0.725206 0.057 Uiso 0.443(14) 1 calc R U P A 2
H70A H 1.000034 0.308467 0.770517 0.057 Uiso 0.557(14) 1 calc R U P A 1
H70B H 0.977760 0.193748 0.716582 0.057 Uiso 0.557(14) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0183
0 0 1 0.0253
0 -1 0 0.0765
1 0 0 0.1085
-1 0 0 0.1403
-2 1 0 0.1257
2 2 -1 0.1157
-1 -1 2 0.1118
2 -1 0 0.1097
1 0 -2 0.0602
-1 2 0 0.1185
1 -1 1 0.0983
0 2 -1 0.0792
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 94.00(5) . . ?
N1 Ir1 N3 96.04(5) . . ?
N3 Ir1 N2 97.41(5) . . ?
C7 Ir1 N1 79.37(6) . . ?
C7 Ir1 N2 89.46(6) . . ?
C7 Ir1 N3 172.02(6) . . ?
C7 Ir1 C30 93.87(6) . . ?
C7 Ir1 C53 94.44(6) . . ?
C30 Ir1 N1 170.71(6) . . ?
C30 Ir1 N2 79.47(6) . . ?
C30 Ir1 N3 91.38(6) . . ?
C53 Ir1 N1 93.53(6) . . ?
C53 Ir1 N2 172.05(6) . . ?
C53 Ir1 N3 79.25(6) . . ?
C53 Ir1 C30 93.34(6) . . ?
C1 N1 Ir1 125.97(11) . . ?
C1 N1 C5 119.23(14) . . ?
C5 N1 Ir1 114.77(11) . . ?
C24 N2 Ir1 126.51(12) . . ?
C24 N2 C28 118.95(14) . . ?
C28 N2 Ir1 114.46(11) . . ?
C47 N3 Ir1 125.96(12) . . ?
C47 N3 C51 119.39(15) . . ?
C51 N3 Ir1 114.65(11) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.11(17) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.00(17) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.45(17) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.19(17) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 119.98(16) . . ?
N1 C5 C6 114.33(14) . . ?
C4 C5 C6 125.68(16) . . ?
C7 C6 C5 115.81(14) . . ?
C11 C6 C5 122.91(15) . . ?
C11 C6 C7 121.28(15) . . ?
C6 C7 Ir1 115.72(12) . . ?
C8 C7 Ir1 127.64(12) . . ?
C8 C7 C6 116.61(15) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.52(15) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 C10 119.36(16) . . ?
C8 C9 C12 120.17(15) . . ?
C10 C9 C12 120.45(15) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.80(16) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.8 . . ?
C10 C11 C6 120.38(16) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C9 120.74(15) . . ?
C13 C12 C17 117.76(16) . . ?
C17 C12 C9 121.46(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.09(15) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.22(16) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C18 119.77(15) . . ?
C16 C15 C14 117.70(16) . . ?
C16 C15 C18 122.48(15) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.07(16) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.12(16) . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C15 120.71(15) . . ?
C19 C18 C23 118.22(16) . . ?
C23 C18 C15 120.97(16) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 120.96(17) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.21(18) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.57(18) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.42(18) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.58(18) . . ?
C22 C23 H23 119.7 . . ?
N2 C24 H24 118.5 . . ?
N2 C24 C25 123.09(17) . . ?
C25 C24 H24 118.5 . . ?
C24 C25 H25 120.9 . . ?
C24 C25 C26 118.18(17) . . ?
C26 C25 H25 120.9 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.47(17) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.10(17) . . ?
C28 C27 H27 119.9 . . ?
N2 C28 C27 120.21(15) . . ?
N2 C28 C29 114.57(14) . . ?
C27 C28 C29 125.22(15) . . ?
C30 C29 C28 116.45(14) . . ?
C34 C29 C28 122.12(15) . . ?
C34 C29 C30 121.39(15) . . ?
C29 C30 Ir1 115.01(11) . . ?
C31 C30 Ir1 128.68(12) . . ?
C31 C30 C29 116.23(14) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 122.99(15) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 118.83(15) . . ?
C31 C32 C35 121.24(15) . . ?
C33 C32 C35 119.90(15) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.02(15) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.48(16) . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C32 121.71(15) . . ?
C36 C35 C40 117.42(15) . . ?
C40 C35 C32 120.81(15) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.11(15) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 119.5 . . ?
C36 C37 C38 121.05(16) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C41 120.35(15) . . ?
C39 C38 C37 117.93(15) . . ?
C39 C38 C41 121.72(15) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 120.91(16) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 H40 119.2 . . ?
C39 C40 C35 121.57(16) . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C38 120.03(15) . . ?
C42 C41 C46 118.62(16) . . ?
C46 C41 C38 121.34(15) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.82(16) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.06(17) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.73(16) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.34(17) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.41(17) . . ?
C45 C46 H46 119.8 . . ?
N3 C47 H47 118.4 . . ?
N3 C47 C48 123.14(17) . . ?
C48 C47 H47 118.4 . . ?
C47 C48 H48 121.1 . . ?
C47 C48 C49 117.88(18) . . ?
C49 C48 H48 121.1 . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.71(17) . . ?
C50 C49 H49 120.1 . . ?
C49 C50 H50 119.9 . . ?
C49 C50 C51 120.15(18) . . ?
C51 C50 H50 119.9 . . ?
N3 C51 C50 119.72(16) . . ?
N3 C51 C52 114.44(14) . . ?
C50 C51 C52 125.81(16) . . ?
C53 C52 C51 116.06(15) . . ?
C57 C52 C51 122.93(16) . . ?
C57 C52 C53 121.01(16) . . ?
C52 C53 Ir1 115.25(12) . . ?
C54 C53 Ir1 128.13(12) . . ?
C54 C53 C52 116.54(15) . . ?
C53 C54 H54 118.5 . . ?
C55 C54 C53 123.01(16) . . ?
C55 C54 H54 118.5 . . ?
C54 C55 C56 118.41(16) . . ?
C54 C55 C58 120.04(16) . . ?
C56 C55 C58 121.55(16) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.22(16) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 H57 119.6 . . ?
C56 C57 C52 120.75(17) . . ?
C56 C57 H57 119.6 . . ?
C59 C58 C55 120.77(16) . . ?
C59 C58 C63 116.45(17) . . ?
C63 C58 C55 122.78(17) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 C58 121.92(17) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 119.2 . . ?
C59 C60 C61 121.61(19) . . ?
C61 C60 H60 119.2 . . ?
C60 C61 C64 120.54(19) . . ?
C62 C61 C60 116.44(18) . . ?
C62 C61 C64 123.00(18) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122.03(18) . . ?
C63 C62 H62 119.0 . . ?
C58 C63 H63 119.3 . . ?
C62 C63 C58 121.36(19) . . ?
C62 C63 H63 119.3 . . ?
C65 C64 C61 121.13(18) . . ?
C65 C64 C69 117.3(2) . . ?
C69 C64 C61 121.6(2) . . ?
C64 C65 H65 119.1 . . ?
C64 C65 C66 121.7(2) . . ?
C66 C65 H65 119.1 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.2 . . ?
C68 C67 C66 119.6(2) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 119.6 . . ?
C67 C68 C69 120.8(2) . . ?
C69 C68 H68 119.6 . . ?
C64 C69 C68 120.8(3) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
Cl1A C70 H70A 109.2 . . ?
Cl1A C70 H70B 109.2 . . ?
Cl1B C70 H70C 109.2 . . ?
Cl1B C70 H70D 109.2 . . ?
Cl2A C70 Cl1A 112.2(3) . . ?
Cl2A C70 H70A 109.2 . . ?
Cl2A C70 H70B 109.2 . . ?
Cl2B C70 Cl1B 112.2(3) . . ?
Cl2B C70 H70C 109.2 . . ?
Cl2B C70 H70D 109.2 . . ?
H70C C70 H70D 107.9 . . ?
H70A C70 H70B 107.9 . . ?
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 2.1301(13) . ?
Ir1 N2 2.1351(14) . ?
Ir1 N3 2.1306(14) . ?
Ir1 C7 2.0093(16) . ?
Ir1 C30 2.0204(16) . ?
Ir1 C53 2.0197(16) . ?
N1 C1 1.346(2) . ?
N1 C5 1.362(2) . ?
N2 C24 1.345(2) . ?
N2 C28 1.360(2) . ?
N3 C47 1.343(2) . ?
N3 C51 1.362(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.466(2) . ?
C6 C7 1.419(2) . ?
C6 C11 1.399(2) . ?
C7 C8 1.403(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 C10 1.404(2) . ?
C9 C12 1.483(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(2) . ?
C12 C17 1.401(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(2) . ?
C15 C16 1.395(2) . ?
C15 C18 1.484(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(2) . ?
C18 C23 1.397(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.395(2) . ?
C28 C29 1.460(2) . ?
C29 C30 1.418(2) . ?
C29 C34 1.399(2) . ?
C30 C31 1.402(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.398(2) . ?
C32 C33 1.402(2) . ?
C32 C35 1.483(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(2) . ?
C35 C40 1.398(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(2) . ?
C38 C39 1.390(2) . ?
C38 C41 1.484(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(2) . ?
C41 C46 1.395(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.385(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(2) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.380(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.399(2) . ?
C51 C52 1.462(2) . ?
C52 C53 1.417(2) . ?
C52 C57 1.396(2) . ?
C53 C54 1.402(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.401(2) . ?
C55 C56 1.402(3) . ?
C55 C58 1.484(2) . ?
C56 H56 0.9500 . ?
C56 C57 1.380(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.394(3) . ?
C58 C63 1.397(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.397(3) . ?
C61 C62 1.390(3) . ?
C61 C64 1.500(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.388(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.390(3) . ?
C64 C69 1.391(3) . ?
C65 H65 0.9500 . ?
C65 C66 1.392(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.369(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.395(3) . ?
C69 H69 0.9500 . ?
Cl1A C70 1.755(3) . ?
Cl1B C70 1.736(5) . ?
Cl2A C70 1.745(4) . ?
Cl2B C70 1.732(4) . ?
C70 H70C 0.9900 . ?
C70 H70D 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
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 -178.39(14) . . . . ?
Ir1 N1 C5 C4 179.81(13) . . . . ?
Ir1 N1 C5 C6 0.40(18) . . . . ?
Ir1 N2 C24 C25 176.54(14) . . . . ?
Ir1 N2 C28 C27 -177.52(13) . . . . ?
Ir1 N2 C28 C29 2.07(17) . . . . ?
Ir1 N3 C47 C48 178.46(13) . . . . ?
Ir1 N3 C51 C50 -178.64(13) . . . . ?
Ir1 N3 C51 C52 3.16(18) . . . . ?
Ir1 C7 C8 C9 -177.45(13) . . . . ?
Ir1 C30 C31 C32 -174.51(12) . . . . ?
Ir1 C53 C54 C55 -175.94(12) . . . . ?
N1 C1 C2 C3 -1.1(3) . . . . ?
N1 C5 C6 C7 -0.5(2) . . . . ?
N1 C5 C6 C11 -179.98(16) . . . . ?
N2 C24 C25 C26 0.5(3) . . . . ?
N2 C28 C29 C30 -1.1(2) . . . . ?
N2 C28 C29 C34 -178.82(15) . . . . ?
N3 C47 C48 C49 0.5(3) . . . . ?
N3 C51 C52 C53 1.3(2) . . . . ?
N3 C51 C52 C57 -178.79(16) . . . . ?
C1 N1 C5 C4 1.8(2) . . . . ?
C1 N1 C5 C6 -177.60(15) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 -1.3(3) . . . . ?
C3 C4 C5 C6 178.05(18) . . . . ?
C4 C5 C6 C7 -179.90(17) . . . . ?
C4 C5 C6 C11 0.7(3) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
C5 C6 C7 Ir1 0.42(19) . . . . ?
C5 C6 C7 C8 -178.04(14) . . . . ?
C5 C6 C11 C10 176.95(16) . . . . ?
C6 C7 C8 C9 0.8(2) . . . . ?
C7 C6 C11 C10 -2.5(3) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
C7 C8 C9 C12 179.80(15) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C12 C13 41.8(2) . . . . ?
C8 C9 C12 C17 -140.48(18) . . . . ?
C9 C10 C11 C6 1.3(3) . . . . ?
C9 C12 C13 C14 175.96(16) . . . . ?
C9 C12 C17 C16 -177.27(17) . . . . ?
C10 C9 C12 C13 -136.47(18) . . . . ?
C10 C9 C12 C17 41.3(3) . . . . ?
C11 C6 C7 Ir1 179.87(13) . . . . ?
C11 C6 C7 C8 1.4(2) . . . . ?
C12 C9 C10 C11 179.12(17) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C13 C12 C17 C16 0.5(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C13 C14 C15 C18 -177.20(16) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C14 C15 C18 C19 -31.4(2) . . . . ?
C14 C15 C18 C23 144.71(17) . . . . ?
C15 C16 C17 C12 1.2(3) . . . . ?
C15 C18 C19 C20 174.09(16) . . . . ?
C15 C18 C23 C22 -173.96(16) . . . . ?
C16 C15 C18 C19 151.18(17) . . . . ?
C16 C15 C18 C23 -32.7(2) . . . . ?
C17 C12 C13 C14 -1.9(3) . . . . ?
C18 C15 C16 C17 175.80(16) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
C19 C18 C23 C22 2.3(3) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C21 C22 C23 C18 -0.6(3) . . . . ?
C23 C18 C19 C20 -2.2(3) . . . . ?
C24 N2 C28 C27 -0.6(2) . . . . ?
C24 N2 C28 C29 178.99(15) . . . . ?
C24 C25 C26 C27 -0.4(3) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 N2 0.7(3) . . . . ?
C26 C27 C28 C29 -178.89(18) . . . . ?
C27 C28 C29 C30 178.47(16) . . . . ?
C27 C28 C29 C34 0.8(3) . . . . ?
C28 N2 C24 C25 0.0(3) . . . . ?
C28 C29 C30 Ir1 -0.48(18) . . . . ?
C28 C29 C30 C31 -177.60(14) . . . . ?
C28 C29 C34 C33 175.76(16) . . . . ?
C29 C30 C31 C32 2.2(2) . . . . ?
C30 C29 C34 C33 -1.8(3) . . . . ?
C30 C31 C32 C33 -2.7(2) . . . . ?
C30 C31 C32 C35 175.16(15) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C31 C32 C35 C36 -28.7(2) . . . . ?
C31 C32 C35 C40 154.10(16) . . . . ?
C32 C33 C34 C29 1.3(3) . . . . ?
C32 C35 C36 C37 -177.56(16) . . . . ?
C32 C35 C40 C39 176.56(16) . . . . ?
C33 C32 C35 C36 149.12(17) . . . . ?
C33 C32 C35 C40 -28.1(2) . . . . ?
C34 C29 C30 Ir1 177.26(13) . . . . ?
C34 C29 C30 C31 0.1(2) . . . . ?
C35 C32 C33 C34 -177.00(16) . . . . ?
C35 C36 C37 C38 0.9(3) . . . . ?
C36 C35 C40 C39 -0.7(3) . . . . ?
C36 C37 C38 C39 -0.6(3) . . . . ?
C36 C37 C38 C41 179.99(16) . . . . ?
C37 C38 C39 C40 -0.5(3) . . . . ?
C37 C38 C41 C42 49.0(2) . . . . ?
C37 C38 C41 C46 -129.78(18) . . . . ?
C38 C39 C40 C35 1.1(3) . . . . ?
C38 C41 C42 C43 -178.40(16) . . . . ?
C38 C41 C46 C45 177.84(16) . . . . ?
C39 C38 C41 C42 -130.42(18) . . . . ?
C39 C38 C41 C46 50.8(2) . . . . ?
C40 C35 C36 C37 -0.3(3) . . . . ?
C41 C38 C39 C40 178.99(16) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C42 C41 C46 C45 -1.0(3) . . . . ?
C42 C43 C44 C45 -1.1(3) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C44 C45 C46 C41 0.5(3) . . . . ?
C46 C41 C42 C43 0.4(3) . . . . ?
C47 N3 C51 C50 1.0(2) . . . . ?
C47 N3 C51 C52 -177.19(14) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C49 C50 C51 -0.3(3) . . . . ?
C49 C50 C51 N3 -0.3(3) . . . . ?
C49 C50 C51 C52 177.68(17) . . . . ?
C50 C51 C52 C53 -176.78(17) . . . . ?
C50 C51 C52 C57 3.1(3) . . . . ?
C51 N3 C47 C48 -1.2(2) . . . . ?
C51 C52 C53 Ir1 -5.37(19) . . . . ?
C51 C52 C53 C54 177.69(14) . . . . ?
C51 C52 C57 C56 -178.16(17) . . . . ?
C52 C53 C54 C55 0.5(2) . . . . ?
C53 C52 C57 C56 1.8(3) . . . . ?
C53 C54 C55 C56 1.6(3) . . . . ?
C53 C54 C55 C58 -178.03(15) . . . . ?
C54 C55 C56 C57 -2.2(3) . . . . ?
C54 C55 C58 C59 28.0(2) . . . . ?
C54 C55 C58 C63 -152.15(18) . . . . ?
C55 C56 C57 C52 0.5(3) . . . . ?
C55 C58 C59 C60 -177.00(17) . . . . ?
C55 C58 C63 C62 176.02(17) . . . . ?
C56 C55 C58 C59 -151.69(18) . . . . ?
C56 C55 C58 C63 28.2(3) . . . . ?
C57 C52 C53 Ir1 174.71(13) . . . . ?
C57 C52 C53 C54 -2.2(2) . . . . ?
C58 C55 C56 C57 177.49(17) . . . . ?
C58 C59 C60 C61 0.7(3) . . . . ?
C59 C58 C63 C62 -4.1(3) . . . . ?
C59 C60 C61 C62 -3.5(3) . . . . ?
C59 C60 C61 C64 177.71(17) . . . . ?
C60 C61 C62 C63 2.5(3) . . . . ?
C60 C61 C64 C65 -2.6(3) . . . . ?
C60 C61 C64 C69 177.99(19) . . . . ?
C61 C62 C63 C58 1.3(3) . . . . ?
C61 C64 C65 C66 -180.0(2) . . . . ?
C61 C64 C69 C68 -179.8(2) . . . . ?
C62 C61 C64 C65 178.6(2) . . . . ?
C62 C61 C64 C69 -0.8(3) . . . . ?
C63 C58 C59 C60 3.1(3) . . . . ?
C64 C61 C62 C63 -178.73(18) . . . . ?
C64 C65 C66 C67 -0.1(4) . . . . ?
C65 C64 C69 C68 0.8(3) . . . . ?
C65 C66 C67 C68 0.5(4) . . . . ?
C66 C67 C68 C69 -0.2(4) . . . . ?
C67 C68 C69 C64 -0.5(4) . . . . ?
C69 C64 C65 C66 -0.6(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 -0.0000 -1.0000 -0.1022 -0.0003 -0.0422
0.0000 0.0000 1.0000 0.1022 0.0003 0.0422
-0.0000 -1.0000 0.0000 0.0076 0.0704 -0.0915
1.0000 -0.0000 -0.0000 -0.0090 0.0677 0.0973
-1.0000 0.0000 0.0000 0.0090 -0.0677 -0.0973
-2.0000 1.0000 0.0000 0.0104 -0.2057 -0.1031
2.0000 2.0000 -1.0000 -0.1355 -0.0057 0.3355
-1.0000 -1.0000 2.0000 0.2210 0.0033 -0.1044
2.0000 -1.0000 -0.0000 -0.0104 0.2057 0.1031
1.0000 -0.0000 -2.0000 -0.2133 0.0670 0.0129
-1.0000 2.0000 -0.0000 -0.0063 -0.2084 0.0858
1.0000 -1.0000 1.0000 0.1008 0.1383 0.0480
-0.0000 2.0000 -1.0000 -0.1174 -0.1410 0.1409
