#------------------------------------------------------------------------------
#$Date: 2023-03-01 10:54:19 +0200 (Wed, 01 Mar 2023) $
#$Revision: 281195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712443.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_7712443
loop_
_publ_author_name
'Gitlina, Anastasia Yu'
'Fadaei-Tirani, Farzaneh'
'Severin, Kay'
_publ_section_title
;
 The acid-mediated isomerization of iridium(III) complexes with
 cyclometalated NHC ligands: kinetic vs. thermodynamic control.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2833
_journal_page_last               2837
_journal_paper_doi               10.1039/d2dt04039e
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety
'C44 H34 F3 Ir N6 O2, C2 F3 O2, C6 H16 N, 2.5[C5H12]'
_chemical_formula_sum            'C52 H50 F6 Ir N7 O4'
_chemical_formula_weight         1143.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-02-01
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-01 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.416(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2601(8)
_cell_length_b                   37.467(3)
_cell_length_c                   16.6652(12)
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      60.1380
_cell_measurement_theta_min      2.3060
_cell_volume                     5646.7(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.75a (Rigaku OD, 2022)'
_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    'ShelXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(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 0.970
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  36.00   0.50   20.00    --   59.56 -30.00 -30.00   52
  2  ω     11.00  36.00   0.50   20.00    --   59.56 -30.00  30.00   50
  3  ω     10.00  35.00   0.50   20.00    --   59.56 -30.00  60.00   50
  4  ω     69.00 108.00   0.50   20.00    --   59.56  30.00 -90.00   78
  5  ω     10.00  35.00   0.50   20.00    --   59.56 -30.00 -90.00   50
  6  ω     10.00  37.00   0.50   20.00    --   59.56 -30.00  90.00   54
  7  ω     44.00  78.00   0.50   20.00    --   73.45 -95.00 150.00   68
  8  ω     52.00  77.00   0.50   20.00    --   73.45 -95.00-180.00   50
  9  ω     77.00 112.00   0.50   20.00    --   73.45  30.00  60.00   70
 10  ω   -118.00 -75.00   0.50   20.00    --  -73.91 -30.00 -30.00   86
 11  ω   -118.00 -78.00   0.50   20.00    --  -73.91-125.00   0.00   80
 12  ω   -101.00 -75.00   0.50   20.00    --  -73.91-125.00 -30.00   52
 13  ω   -113.00 -88.00   0.50   20.00    --  -73.91-125.00-150.00   50
 14  ω   -104.00 -31.00   0.50   20.00    --  -73.91 125.00-150.00  146
 15  ω   -118.00 -80.00   0.50   20.00    --  -75.95 -30.00 150.00   76
 16  ω     50.00  90.00   0.50   20.00    --   80.01 -95.00 120.00   80
 17  ω     81.00 112.00   0.50   20.00    --   80.01 125.00  60.00   62
 18  ω     87.00 120.00   0.50   20.00    --   80.01 125.00-180.00   66
 19  ω     98.00 124.00   0.50   20.00    --   80.01 125.00 150.00   52
 20  ω     49.00  91.00   0.50   20.00    --   80.01 -95.00-150.00   84
 21  ω     42.00  86.00   0.50   20.00    --   80.01 -95.00 -30.00   88
 22  ω     83.00 122.00   0.50   20.00    --   80.01  30.00   0.00   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      -0.0256187000
_diffrn_orient_matrix_UB_12      0.0335383000
_diffrn_orient_matrix_UB_13      -0.0547385000
_diffrn_orient_matrix_UB_21      -0.1555936000
_diffrn_orient_matrix_UB_22      0.0040981000
_diffrn_orient_matrix_UB_23      0.0177808000
_diffrn_orient_matrix_UB_31      0.0640460000
_diffrn_orient_matrix_UB_32      0.0234749000
_diffrn_orient_matrix_UB_33      0.0751604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6384
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        44.586
_diffrn_reflns_theta_max         44.586
_diffrn_reflns_theta_min         2.960
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.137
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.75a (Rigaku Oxford Diffraction, 2022)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       plate
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         6384
_refine_ls_number_restraints     1034
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2932
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4301
_reflns_number_total             6384
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9022° 
around [0.00 1.00 0.00] (reciprocal) or [0.07 1.00 0.01] (direct)
;
_cod_data_source_file            d2dt04039e2.cif
_cod_data_source_block           ag402_twin1_hklf5_sq
_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               7712443
_shelx_shelxl_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
_chemical_oxdiff_formula         'C52 H50 F6 Ir N7 O4'
_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   0.833
_shelx_estimated_absorpt_t_min   0.439
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.564(5)
 0.436(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O4-C51
 1.4 with sigma of 0.02
 C52-F6 = C52-F4
 1.34 with sigma of 0.02
 C51-C52
 1.57 with sigma of 0.02
 C52-F5
 1.36 with sigma of 0.02
 C51-F6
 2.41 with sigma of 0.04
 C51-F5
 2.38 with sigma of 0.04
 O4-C52 = C51-F4
 2.43 with sigma of 0.04
 O4-C51 \\sim C51-O3
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 N7(H7)
6.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C47(H47A,H47B), C49(H49A,H49B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26),
  C31(H31), C32(H32), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C42(H42A,H42B,H42C), C46(H46A,H46B,
 H46C), C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 414 electrons were 
found in a volume of 1171Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C5H12], 1[C5H12] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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 3.071
_oxdiff_exptl_absorpt_empirical_full_min 0.428
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.78618(15) 0.68613(3) 0.61305(7) 0.0454(6) Uani 1 1 d . . . . .
F1 F 1.1068(19) 0.7905(5) 0.6251(10) 0.086(5) Uani 1 1 d . U . . .
F2 F 1.2326(19) 0.7424(5) 0.6298(10) 0.090(5) Uani 1 1 d . U . . .
F3 F 1.251(2) 0.7727(5) 0.7356(10) 0.096(5) Uani 1 1 d . U . . .
O1 O 0.9322(19) 0.7321(4) 0.6248(10) 0.049(4) Uani 1 1 d . U . . .
O2 O 1.025(2) 0.7349(5) 0.7634(11) 0.061(5) Uani 1 1 d . U . . .
N1 N 0.781(2) 0.6449(5) 0.4664(12) 0.053(4) Uani 1 1 d . U . . .
N2 N 0.882(3) 0.6955(5) 0.4424(13) 0.052(4) Uani 1 1 d . U . . .
N3 N 0.887(2) 0.6615(6) 0.7819(12) 0.052(4) Uani 1 1 d . U . . .
N4 N 0.678(3) 0.6872(5) 0.7864(13) 0.053(4) Uani 1 1 d . U . . .
N5 N 0.502(2) 0.7202(6) 0.5031(12) 0.047(4) Uani 1 1 d . U . . .
N6 N 0.597(2) 0.7549(6) 0.6040(12) 0.046(4) Uani 1 1 d . U . . .
C1 C 0.684(3) 0.6390(7) 0.5889(17) 0.058(4) Uani 1 1 d . U . . .
C2 C 0.602(3) 0.6182(7) 0.6291(16) 0.055(5) Uani 1 1 d . U . . .
H2 H 0.585871 0.627576 0.679365 0.066 Uiso 1 1 calc R U . . .
C3 C 0.541(3) 0.5856(7) 0.6066(16) 0.057(5) Uani 1 1 d . U . . .
H3 H 0.489284 0.573168 0.641619 0.068 Uiso 1 1 calc R U . . .
C4 C 0.554(3) 0.5707(7) 0.5319(15) 0.054(5) Uani 1 1 d . U . . .
H4 H 0.509466 0.548458 0.513103 0.065 Uiso 1 1 calc R U . . .
C5 C 0.638(3) 0.5909(7) 0.4853(16) 0.055(5) Uani 1 1 d . U . . .
H5 H 0.653198 0.582095 0.434210 0.067 Uiso 1 1 calc R U . . .
C6 C 0.697(3) 0.6229(7) 0.5144(16) 0.055(4) Uani 1 1 d . U . . .
C7 C 0.815(3) 0.6793(7) 0.4973(16) 0.049(4) Uani 1 1 d . U . . .
C8 C 0.828(3) 0.6393(7) 0.3905(16) 0.057(4) Uani 1 1 d . U . . .
C9 C 0.831(3) 0.6106(7) 0.3428(16) 0.061(5) Uani 1 1 d . U . . .
H9 H 0.797280 0.587725 0.355248 0.073 Uiso 1 1 calc R U . . .
C10 C 0.891(3) 0.6172(7) 0.2720(16) 0.063(5) Uani 1 1 d . U . . .
H10 H 0.886864 0.598823 0.232400 0.075 Uiso 1 1 calc R U . . .
C11 C 0.953(3) 0.6498(7) 0.2591(16) 0.061(5) Uani 1 1 d . U . . .
H11 H 0.994502 0.652913 0.211967 0.073 Uiso 1 1 calc R U . . .
C12 C 0.958(3) 0.6776(7) 0.3129(17) 0.059(5) Uani 1 1 d . U . . .
H12 H 1.002501 0.699732 0.304652 0.071 Uiso 1 1 calc R U . . .
C13 C 0.895(3) 0.6724(7) 0.3788(16) 0.054(4) Uani 1 1 d . U . . .
C14 C 0.933(3) 0.7323(7) 0.4479(15) 0.058(7) Uani 1 1 d . U . . .
H14A H 0.867254 0.746671 0.406237 0.087 Uiso 1 1 calc R U . . .
H14B H 1.033637 0.733204 0.438468 0.087 Uiso 1 1 calc R U . . .
H14C H 0.932126 0.741718 0.502634 0.087 Uiso 1 1 calc R U . . .
C15 C 0.980(3) 0.6588(7) 0.6546(15) 0.050(4) Uani 1 1 d . U . . .
C16 C 1.094(3) 0.6486(7) 0.6167(15) 0.049(5) Uani 1 1 d . U . . .
H16 H 1.084495 0.652837 0.559570 0.059 Uiso 1 1 calc R U . . .
C17 C 1.220(3) 0.6326(7) 0.6600(16) 0.055(5) Uani 1 1 d . U . . .
H17 H 1.296538 0.627802 0.631735 0.066 Uiso 1 1 calc R U . . .
C18 C 1.244(3) 0.6226(7) 0.7440(16) 0.057(5) Uani 1 1 d . U . . .
H18 H 1.330315 0.610064 0.770447 0.068 Uiso 1 1 calc R U . . .
C19 C 1.132(3) 0.6325(7) 0.7866(16) 0.052(5) Uani 1 1 d . U . . .
H19 H 1.140795 0.627131 0.843181 0.063 Uiso 1 1 calc R U . . .
C20 C 1.008(3) 0.6503(7) 0.7417(15) 0.049(4) Uani 1 1 d . U . . .
C21 C 0.775(3) 0.6802(7) 0.7311(16) 0.050(4) Uani 1 1 d . U . . .
C22 C 0.865(3) 0.6569(8) 0.8607(16) 0.059(4) Uani 1 1 d . U . . .
C23 C 0.944(3) 0.6425(7) 0.9317(16) 0.064(5) Uani 1 1 d . U . . .
H23 H 1.036273 0.631253 0.932824 0.077 Uiso 1 1 calc R U . . .
C24 C 0.889(3) 0.6445(8) 1.0006(17) 0.074(5) Uani 1 1 d . U . . .
H24 H 0.942909 0.634188 1.050173 0.088 Uiso 1 1 calc R U . . .
C25 C 0.754(4) 0.6618(9) 0.9992(18) 0.077(5) Uani 1 1 d . U . . .
H25 H 0.721563 0.664253 1.049255 0.093 Uiso 1 1 calc R U . . .
C26 C 0.665(4) 0.6755(8) 0.9265(17) 0.068(5) Uani 1 1 d . U . . .
H26 H 0.568938 0.685077 0.923606 0.082 Uiso 1 1 calc R U . . .
C27 C 0.730(3) 0.6736(8) 0.8610(17) 0.059(4) Uani 1 1 d . U . . .
C28 C 0.530(3) 0.7019(7) 0.7555(15) 0.053(6) Uani 1 1 d . U . . .
H28A H 0.521187 0.724947 0.782028 0.079 Uiso 1 1 calc R U . . .
H28B H 0.455339 0.685400 0.767862 0.079 Uiso 1 1 calc R U . . .
H28C H 0.513362 0.705324 0.695905 0.079 Uiso 1 1 calc R U . . .
C29 C 0.612(3) 0.7205(7) 0.5757(16) 0.051(4) Uani 1 1 d . U . . .
C30 C 0.422(3) 0.7520(7) 0.4895(15) 0.043(4) Uani 1 1 d . U . . .
C31 C 0.311(3) 0.7634(7) 0.4313(15) 0.045(5) Uani 1 1 d . U . . .
H31 H 0.270636 0.748123 0.386452 0.054 Uiso 1 1 calc R U . . .
C32 C 0.251(3) 0.7978(7) 0.4349(16) 0.048(5) Uani 1 1 d . U . . .
H32 H 0.169658 0.805792 0.394168 0.058 Uiso 1 1 calc R U . . .
C33 C 0.316(3) 0.8195(7) 0.5001(16) 0.048(5) Uani 1 1 d . U . . .
H33 H 0.281070 0.843199 0.502802 0.057 Uiso 1 1 calc R U . . .
C34 C 0.429(3) 0.8074(7) 0.5604(16) 0.049(5) Uani 1 1 d . U . . .
H34 H 0.467038 0.822002 0.606726 0.059 Uiso 1 1 calc R U . . .
C35 C 0.490(3) 0.7732(7) 0.5539(15) 0.044(4) Uani 1 1 d . U . . .
C36 C 0.453(3) 0.6902(7) 0.4530(17) 0.052(4) Uani 1 1 d . U . . .
C37 C 0.359(3) 0.6656(8) 0.4705(17) 0.057(5) Uani 1 1 d . U . . .
H37 H 0.328778 0.668267 0.520992 0.069 Uiso 1 1 calc R U . . .
C38 C 0.302(3) 0.6362(8) 0.4217(18) 0.067(5) Uani 1 1 d . U . . .
H38 H 0.237683 0.619080 0.437135 0.081 Uiso 1 1 calc R U . . .
C39 C 0.350(3) 0.6347(8) 0.3502(19) 0.071(5) Uani 1 1 d . U . . .
H39 H 0.309138 0.616268 0.312820 0.086 Uiso 1 1 calc R U . . .
C40 C 0.450(3) 0.6571(7) 0.3263(18) 0.065(5) Uani 1 1 d . U . . .
H40 H 0.483179 0.653205 0.276837 0.078 Uiso 1 1 calc R U . . .
C41 C 0.503(3) 0.6862(7) 0.3785(16) 0.054(5) Uani 1 1 d . U . . .
H41 H 0.570325 0.702797 0.364127 0.065 Uiso 1 1 calc R U . . .
C42 C 0.694(3) 0.7692(7) 0.6795(14) 0.056(7) Uani 1 1 d . U . . .
H42A H 0.758763 0.750212 0.707154 0.084 Uiso 1 1 calc R U . . .
H42B H 0.633493 0.778391 0.716414 0.084 Uiso 1 1 calc R U . . .
H42C H 0.754590 0.788632 0.664753 0.084 Uiso 1 1 calc R U . . .
C43 C 1.021(3) 0.7401(7) 0.6942(19) 0.057(4) Uani 1 1 d . U . . .
C44 C 1.154(4) 0.7622(9) 0.6683(19) 0.067(5) Uani 1 1 d . U . . .
F4 F 0.434(3) 0.5030(7) 0.2408(18) 0.175(9) Uani 1 1 d D U . . .
F5 F 0.519(3) 0.5521(6) 0.2939(17) 0.161(8) Uani 1 1 d D U . . .
F6 F 0.501(3) 0.5111(7) 0.3799(17) 0.173(8) Uani 1 1 d D U . . .
O3 O 0.683(3) 0.4699(7) 0.282(2) 0.162(9) Uani 1 1 d D U . . .
O4 O 0.791(3) 0.5175(7) 0.3544(19) 0.148(9) Uani 1 1 d D U . . .
C51 C 0.687(3) 0.5035(8) 0.299(2) 0.152(8) Uani 1 1 d D U . . .
C52 C 0.530(3) 0.5159(9) 0.304(2) 0.152(7) Uani 1 1 d D U . . .
N7 N 0.970(4) 0.5231(7) 0.6604(17) 0.106(6) Uani 1 1 d . U . . .
H7 H 1.061620 0.510456 0.653218 0.128 Uiso 1 1 calc R U . . .
C45 C 0.971(4) 0.5605(9) 0.623(2) 0.105(7) Uani 1 1 d . U . . .
H45A H 0.871375 0.571116 0.613498 0.126 Uiso 1 1 calc R U . . .
H45B H 1.040607 0.576174 0.660471 0.126 Uiso 1 1 calc R U . . .
C46 C 1.020(4) 0.5572(9) 0.542(2) 0.107(9) Uani 1 1 d . U . . .
H46A H 0.954530 0.540386 0.505856 0.161 Uiso 1 1 calc R U . . .
H46B H 1.121708 0.548377 0.551682 0.161 Uiso 1 1 calc R U . . .
H46C H 1.014135 0.580593 0.515001 0.161 Uiso 1 1 calc R U . . .
C47 C 0.985(5) 0.5301(10) 0.756(2) 0.113(7) Uani 1 1 d . U . . .
H47A H 0.983793 0.506625 0.782829 0.136 Uiso 1 1 calc R U . . .
H47B H 1.083631 0.540803 0.777215 0.136 Uiso 1 1 calc R U . . .
C48 C 0.876(5) 0.5524(10) 0.780(2) 0.131(11) Uani 1 1 d . U . . .
H48A H 0.842066 0.570236 0.736864 0.196 Uiso 1 1 calc R U . . .
H48B H 0.920017 0.564382 0.831376 0.196 Uiso 1 1 calc R U . . .
H48C H 0.792632 0.537700 0.787095 0.196 Uiso 1 1 calc R U . . .
C49 C 0.844(4) 0.5028(9) 0.618(2) 0.102(7) Uani 1 1 d . U . . .
H49A H 0.843707 0.502831 0.558167 0.123 Uiso 1 1 calc R U . . .
H49B H 0.752690 0.514599 0.625200 0.123 Uiso 1 1 calc R U . . .
C50 C 0.845(4) 0.4641(8) 0.647(2) 0.111(10) Uani 1 1 d . U . . .
H50A H 0.787376 0.449276 0.603444 0.167 Uiso 1 1 calc R U . . .
H50B H 0.800529 0.463027 0.695651 0.167 Uiso 1 1 calc R U . . .
H50C H 0.946779 0.455334 0.661902 0.167 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'
O O 0.0492 0.0322 '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 -1 0 0.0204
0 1 0 0.0162
1 0 0 0.0888
-1 0 0 0.0888
0 0 1 0.0121
0 2 1 0.0133
0 -2 -1 0.0233
0 2 -1 0.0306
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
C1 Ir1 O1 167.3(9) . . ?
C1 Ir1 C7 81.4(11) . . ?
C1 Ir1 C15 88.4(11) . . ?
C1 Ir1 C29 100.6(11) . . ?
C7 Ir1 O1 88.8(9) . . ?
C7 Ir1 C15 88.5(10) . . ?
C7 Ir1 C29 92.6(10) . . ?
C15 Ir1 O1 83.2(9) . . ?
C21 Ir1 O1 99.3(8) . . ?
C21 Ir1 C1 88.7(11) . . ?
C21 Ir1 C7 165.6(10) . . ?
C21 Ir1 C15 80.7(10) . . ?
C21 Ir1 C29 99.6(11) . . ?
C29 Ir1 O1 87.9(9) . . ?
C29 Ir1 C15 171.0(11) . . ?
C43 O1 Ir1 121.8(16) . . ?
C7 N1 C6 115(2) . . ?
C7 N1 C8 112(2) . . ?
C8 N1 C6 133(2) . . ?
C7 N2 C13 111(2) . . ?
C7 N2 C14 125(2) . . ?
C13 N2 C14 124(2) . . ?
C21 N3 C20 114(2) . . ?
C21 N3 C22 114(2) . . ?
C22 N3 C20 133(2) . . ?
C21 N4 C28 121(2) . . ?
C27 N4 C21 112(2) . . ?
C27 N4 C28 127(2) . . ?
C29 N5 C36 127(2) . . ?
C30 N5 C29 113(2) . . ?
C30 N5 C36 119(2) . . ?
C29 N6 C42 122(2) . . ?
C35 N6 C29 112(2) . . ?
C35 N6 C42 125(2) . . ?
C2 C1 Ir1 134(2) . . ?
C2 C1 C6 111(3) . . ?
C6 C1 Ir1 115(2) . . ?
C1 C2 H2 115.8 . . ?
C1 C2 C3 128(3) . . ?
C3 C2 H2 115.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 120(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 116(3) . . ?
C5 C4 H4 122.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 N1 113(2) . . ?
C5 C6 N1 121(2) . . ?
C5 C6 C1 126(3) . . ?
N1 C7 Ir1 113.7(17) . . ?
N2 C7 Ir1 140(2) . . ?
N2 C7 N1 105(2) . . ?
C9 C8 N1 133(3) . . ?
C9 C8 C13 124(3) . . ?
C13 C8 N1 102(2) . . ?
C8 C9 H9 122.9 . . ?
C8 C9 C10 114(3) . . ?
C10 C9 H9 122.9 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 118(3) . . ?
C13 C12 H12 121.2 . . ?
N2 C13 C8 109(2) . . ?
C12 C13 N2 130(3) . . ?
C12 C13 C8 121(2) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Ir1 133(2) . . ?
C16 C15 C20 114(2) . . ?
C20 C15 Ir1 113.5(18) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121(2) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 117.6 . . ?
C16 C17 C18 125(3) . . ?
C18 C17 H17 117.6 . . ?
C17 C18 H18 121.8 . . ?
C17 C18 C19 116(3) . . ?
C19 C18 H18 121.8 . . ?
C18 C19 H19 121.3 . . ?
C20 C19 C18 117(2) . . ?
C20 C19 H19 121.3 . . ?
C15 C20 N3 114(2) . . ?
C19 C20 N3 120(2) . . ?
C19 C20 C15 126(2) . . ?
N3 C21 Ir1 118.0(18) . . ?
N3 C21 N4 101(2) . . ?
N4 C21 Ir1 141(2) . . ?
N3 C22 C27 105(2) . . ?
C23 C22 N3 135(3) . . ?
C23 C22 C27 119(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122(3) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 H26 123.5 . . ?
C27 C26 C25 113(3) . . ?
C27 C26 H26 123.5 . . ?
N4 C27 C22 108(2) . . ?
N4 C27 C26 126(3) . . ?
C26 C27 C22 125(3) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 Ir1 129.2(19) . . ?
N6 C29 Ir1 128(2) . . ?
N6 C29 N5 101(2) . . ?
C31 C30 N5 134(3) . . ?
C31 C30 C35 123(3) . . ?
C35 C30 N5 103(2) . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 121(3) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 121.2 . . ?
C33 C32 C31 118(3) . . ?
C33 C32 H32 121.2 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121(3) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120(3) . . ?
C35 C34 H34 120.0 . . ?
N6 C35 C30 110(2) . . ?
N6 C35 C34 132(3) . . ?
C30 C35 C34 117(3) . . ?
N5 C36 C41 118(2) . . ?
C37 C36 N5 124(3) . . ?
C37 C36 C41 118(3) . . ?
C36 C37 H37 116.7 . . ?
C36 C37 C38 127(3) . . ?
C38 C37 H37 116.7 . . ?
C37 C38 H38 123.5 . . ?
C39 C38 C37 113(3) . . ?
C39 C38 H38 123.5 . . ?
C38 C39 H39 116.7 . . ?
C38 C39 C40 127(3) . . ?
C40 C39 H39 116.7 . . ?
C39 C40 H40 121.4 . . ?
C39 C40 C41 117(3) . . ?
C41 C40 H40 121.4 . . ?
C36 C41 H41 120.5 . . ?
C40 C41 C36 119(3) . . ?
C40 C41 H41 120.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 C44 105(2) . . ?
O2 C43 O1 136(3) . . ?
O2 C43 C44 119(3) . . ?
F1 C44 F3 108(3) . . ?
F1 C44 C43 112(3) . . ?
F2 C44 F1 110(2) . . ?
F2 C44 F3 104(3) . . ?
F2 C44 C43 112(3) . . ?
F3 C44 C43 110(2) . . ?
O3 C51 O4 122(4) . . ?
O3 C51 C52 109(3) . . ?
O4 C51 C52 114(2) . . ?
F4 C52 F5 104(3) . . ?
F4 C52 F6 118(3) . . ?
F4 C52 C51 109(2) . . ?
F5 C52 C51 110(2) . . ?
F6 C52 F5 103(3) . . ?
F6 C52 C51 113(3) . . ?
C45 N7 H7 107.6 . . ?
C45 N7 C47 105(3) . . ?
C47 N7 H7 107.6 . . ?
C49 N7 H7 107.6 . . ?
C49 N7 C45 111(3) . . ?
C49 N7 C47 118(3) . . ?
N7 C45 H45A 110.0 . . ?
N7 C45 H45B 110.0 . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 N7 109(3) . . ?
C46 C45 H45A 110.0 . . ?
C46 C45 H45B 110.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 H47A 107.9 . . ?
N7 C47 H47B 107.9 . . ?
H47A C47 H47B 107.2 . . ?
C48 C47 N7 117(3) . . ?
C48 C47 H47A 107.9 . . ?
C48 C47 H47B 107.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 H49A 108.9 . . ?
N7 C49 H49B 108.9 . . ?
N7 C49 C50 113(3) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
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 O1 2.172(16) . ?
Ir1 C1 2.00(3) . ?
Ir1 C7 2.02(3) . ?
Ir1 C15 2.05(3) . ?
Ir1 C21 2.00(2) . ?
Ir1 C29 2.05(3) . ?
F1 C44 1.30(3) . ?
F2 C44 1.30(3) . ?
F3 C44 1.33(3) . ?
O1 C43 1.30(3) . ?
O2 C43 1.16(3) . ?
N1 C6 1.48(3) . ?
N1 C7 1.40(3) . ?
N1 C8 1.44(3) . ?
N2 C7 1.35(3) . ?
N2 C13 1.39(3) . ?
N2 C14 1.45(3) . ?
N3 C20 1.48(3) . ?
N3 C21 1.38(3) . ?
N3 C22 1.38(3) . ?
N4 C21 1.45(3) . ?
N4 C27 1.34(3) . ?
N4 C28 1.46(3) . ?
N5 C29 1.40(3) . ?
N5 C30 1.40(3) . ?
N5 C36 1.42(3) . ?
N6 C29 1.39(3) . ?
N6 C35 1.34(3) . ?
N6 C42 1.48(3) . ?
C1 C2 1.36(3) . ?
C1 C6 1.41(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.37(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.39(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.43(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.36(3) . ?
C8 C9 1.34(3) . ?
C8 C13 1.42(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.43(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.39(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.37(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.36(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.40(3) . ?
C15 C20 1.45(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.37(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.42(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.43(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.40(3) . ?
C22 C23 1.36(3) . ?
C22 C27 1.40(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.35(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.41(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.41(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.36(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.32(3) . ?
C30 C35 1.38(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.41(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.39(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.36(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.41(3) . ?
C36 C37 1.34(3) . ?
C36 C41 1.42(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.40(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.36(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.38(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.41(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.62(4) . ?
F4 C52 1.32(2) . ?
F5 C52 1.37(2) . ?
F6 C52 1.36(2) . ?
O3 C51 1.29(2) . ?
O4 C51 1.292(18) . ?
C51 C52 1.55(2) . ?
N7 H7 1.0000 . ?
N7 C45 1.53(4) . ?
N7 C47 1.58(4) . ?
N7 C49 1.45(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.52(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.43(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.53(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
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 O1 C43 O2 -25(5) . . . . ?
Ir1 O1 C43 C44 154.6(16) . . . . ?
Ir1 C1 C2 C3 -178(2) . . . . ?
Ir1 C1 C6 N1 -2(3) . . . . ?
Ir1 C1 C6 C5 180(2) . . . . ?
Ir1 C15 C16 C17 175(2) . . . . ?
Ir1 C15 C20 N3 3(3) . . . . ?
Ir1 C15 C20 C19 -179(2) . . . . ?
O1 C43 C44 F1 58(3) . . . . ?
O1 C43 C44 F2 -67(3) . . . . ?
O1 C43 C44 F3 178(2) . . . . ?
O2 C43 C44 F1 -123(3) . . . . ?
O2 C43 C44 F2 112(3) . . . . ?
O2 C43 C44 F3 -2(4) . . . . ?
N1 C8 C9 C10 -179(3) . . . . ?
N1 C8 C13 N2 -2(3) . . . . ?
N1 C8 C13 C12 179(3) . . . . ?
N3 C22 C23 C24 176(3) . . . . ?
N3 C22 C27 N4 0(3) . . . . ?
N3 C22 C27 C26 180(3) . . . . ?
N5 C30 C31 C32 180(2) . . . . ?
N5 C30 C35 N6 -3(3) . . . . ?
N5 C30 C35 C34 -177(2) . . . . ?
N5 C36 C37 C38 178(3) . . . . ?
N5 C36 C41 C40 -178(2) . . . . ?
C1 C2 C3 C4 -3(5) . . . . ?
C2 C1 C6 N1 178(2) . . . . ?
C2 C1 C6 C5 0(4) . . . . ?
C2 C3 C4 C5 2(4) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C4 C5 C6 N1 -178(2) . . . . ?
C4 C5 C6 C1 0(5) . . . . ?
C6 N1 C7 Ir1 14(3) . . . . ?
C6 N1 C7 N2 -176(2) . . . . ?
C6 N1 C8 C9 -11(5) . . . . ?
C6 N1 C8 C13 176(3) . . . . ?
C6 C1 C2 C3 1(4) . . . . ?
C7 N1 C6 C1 -8(3) . . . . ?
C7 N1 C6 C5 171(2) . . . . ?
C7 N1 C8 C9 173(3) . . . . ?
C7 N1 C8 C13 1(3) . . . . ?
C7 N2 C13 C8 2(3) . . . . ?
C7 N2 C13 C12 -178(3) . . . . ?
C8 N1 C6 C1 177(3) . . . . ?
C8 N1 C6 C5 -5(5) . . . . ?
C8 N1 C7 Ir1 -169.3(17) . . . . ?
C8 N1 C7 N2 1(3) . . . . ?
C8 C9 C10 C11 7(4) . . . . ?
C9 C8 C13 N2 -175(3) . . . . ?
C9 C8 C13 C12 5(5) . . . . ?
C9 C10 C11 C12 -2(5) . . . . ?
C10 C11 C12 C13 -1(4) . . . . ?
C11 C12 C13 N2 -180(3) . . . . ?
C11 C12 C13 C8 0(4) . . . . ?
C13 N2 C7 Ir1 164(2) . . . . ?
C13 N2 C7 N1 -2(3) . . . . ?
C13 C8 C9 C10 -8(4) . . . . ?
C14 N2 C7 Ir1 -16(5) . . . . ?
C14 N2 C7 N1 178(2) . . . . ?
C14 N2 C13 C8 -178(2) . . . . ?
C14 N2 C13 C12 2(5) . . . . ?
C15 C16 C17 C18 4(4) . . . . ?
C16 C15 C20 N3 179(2) . . . . ?
C16 C15 C20 C19 -2(4) . . . . ?
C16 C17 C18 C19 -4(4) . . . . ?
C17 C18 C19 C20 1(4) . . . . ?
C18 C19 C20 N3 -180(2) . . . . ?
C18 C19 C20 C15 2(4) . . . . ?
C20 N3 C21 Ir1 4(3) . . . . ?
C20 N3 C21 N4 180.0(19) . . . . ?
C20 N3 C22 C23 4(5) . . . . ?
C20 N3 C22 C27 -180(3) . . . . ?
C20 C15 C16 C17 -1(4) . . . . ?
C21 N3 C20 C15 -4(3) . . . . ?
C21 N3 C20 C19 177(2) . . . . ?
C21 N3 C22 C23 -176(3) . . . . ?
C21 N3 C22 C27 0(3) . . . . ?
C21 N4 C27 C22 0(3) . . . . ?
C21 N4 C27 C26 -180(3) . . . . ?
C22 N3 C20 C15 176(3) . . . . ?
C22 N3 C20 C19 -3(4) . . . . ?
C22 N3 C21 Ir1 -176.1(18) . . . . ?
C22 N3 C21 N4 0(3) . . . . ?
C22 C23 C24 C25 -1(5) . . . . ?
C23 C22 C27 N4 177(3) . . . . ?
C23 C22 C27 C26 -3(5) . . . . ?
C23 C24 C25 C26 4(5) . . . . ?
C24 C25 C26 C27 -6(5) . . . . ?
C25 C26 C27 N4 -174(3) . . . . ?
C25 C26 C27 C22 6(4) . . . . ?
C27 N4 C21 Ir1 174(2) . . . . ?
C27 N4 C21 N3 0(3) . . . . ?
C27 C22 C23 C24 1(4) . . . . ?
C28 N4 C21 Ir1 4(4) . . . . ?
C28 N4 C21 N3 -170(2) . . . . ?
C28 N4 C27 C22 170(2) . . . . ?
C28 N4 C27 C26 -10(5) . . . . ?
C29 N5 C30 C31 -179(3) . . . . ?
C29 N5 C30 C35 3(3) . . . . ?
C29 N5 C36 C37 78(4) . . . . ?
C29 N5 C36 C41 -103(3) . . . . ?
C29 N6 C35 C30 2(3) . . . . ?
C29 N6 C35 C34 175(3) . . . . ?
C30 N5 C29 Ir1 -166.2(18) . . . . ?
C30 N5 C29 N6 -2(3) . . . . ?
C30 N5 C36 C37 -90(3) . . . . ?
C30 N5 C36 C41 89(3) . . . . ?
C30 C31 C32 C33 2(4) . . . . ?
C31 C30 C35 N6 179(2) . . . . ?
C31 C30 C35 C34 5(4) . . . . ?
C31 C32 C33 C34 -3(4) . . . . ?
C32 C33 C34 C35 5(4) . . . . ?
C33 C34 C35 N6 -178(3) . . . . ?
C33 C34 C35 C30 -6(4) . . . . ?
C35 N6 C29 Ir1 164.5(18) . . . . ?
C35 N6 C29 N5 0(3) . . . . ?
C35 C30 C31 C32 -3(4) . . . . ?
C36 N5 C29 Ir1 25(4) . . . . ?
C36 N5 C29 N6 -171(2) . . . . ?
C36 N5 C30 C31 -10(4) . . . . ?
C36 N5 C30 C35 173(2) . . . . ?
C36 C37 C38 C39 -1(5) . . . . ?
C37 C36 C41 C40 1(4) . . . . ?
C37 C38 C39 C40 4(5) . . . . ?
C38 C39 C40 C41 -5(5) . . . . ?
C39 C40 C41 C36 2(4) . . . . ?
C41 C36 C37 C38 -2(5) . . . . ?
C42 N6 C29 Ir1 -13(3) . . . . ?
C42 N6 C29 N5 -178(2) . . . . ?
C42 N6 C35 C30 179(2) . . . . ?
C42 N6 C35 C34 -8(4) . . . . ?
O3 C51 C52 F4 -46(4) . . . . ?
O3 C51 C52 F5 -159(3) . . . . ?
O3 C51 C52 F6 87(4) . . . . ?
O4 C51 C52 F4 174(4) . . . . ?
O4 C51 C52 F5 61(4) . . . . ?
O4 C51 C52 F6 -54(4) . . . . ?
C45 N7 C47 C48 57(4) . . . . ?
C45 N7 C49 C50 175(3) . . . . ?
C47 N7 C45 C46 157(3) . . . . ?
C47 N7 C49 C50 -65(4) . . . . ?
C49 N7 C45 C46 -75(4) . . . . ?
C49 N7 C47 C48 -67(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.011 0.000 0.500 586 207 '5 C5H12'
2 0.032 0.500 1.000 585 207 '5 C5H12'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.564(5) 6732 10334 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.436(5) 0 10334 nmt -0.9977 0.0073 0.0001 0.1331 1.0012 0.0254 0.0033 0.0027
-0.9986
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
-0.0071 -1.0012 -0.0025 -0.0333 -0.0030 -0.0241
0.0071 1.0012 0.0025 0.0333 0.0030 0.0241
0.9986 -0.1332 -0.0025 -0.0299 -0.1560 0.0606
-0.9986 0.1332 0.0025 0.0299 0.1560 -0.0606
0.0001 -0.0275 0.9982 -0.0556 0.0176 0.0744
0.0144 1.9748 1.0032 0.0110 0.0237 0.1227
-0.0144 -1.9748 -1.0032 -0.0110 -0.0237 -0.1227
0.0141 2.0298 -0.9933 0.1221 -0.0115 -0.0261
