#------------------------------------------------------------------------------
#$Date: 2021-12-14 04:08:05 +0200 (Tue, 14 Dec 2021) $
#$Revision: 271376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/40/7244050.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_7244050
loop_
_publ_author_name
'Otaif, Haleema Y.'
'Adams, Samuel J.'
'Horton, Peter N.'
'Coles, Simon J.'
'Beames, Joseph M.'
'Pope, Simon J. A.'
_publ_section_title
;
 Bis-cyclometalated iridium(iii) complexes with terpyridine analogues:
 syntheses, structures, spectroscopy and computational studies
;
_journal_issue                   63
_journal_name_full               'RSC Advances'
_journal_page_first              39718
_journal_page_last               39727
_journal_paper_doi               10.1039/D1RA07213G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C50 H40 Ir N10, F6 P, 0.5[CH2Cl2]'
_chemical_formula_sum            'C50.5 H41 Cl F6 Ir N10 P'
_chemical_formula_weight         1160.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-04 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.009(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.0555(5)
_cell_length_b                   17.4269(3)
_cell_length_c                   29.5696(14)
_cell_measurement_reflns_used    13496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.6720
_cell_measurement_theta_min      2.9890
_cell_volume                     9828.4(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.18b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.18b (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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'hybrid pixel detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  16.00   0.50    3.00    --    0.00   0.00-180.00  142
  2  ω    -72.00  88.00   0.50    3.00    --    5.00  49.00-120.00  320
  3  ω   -132.00 -84.00   0.50   18.00    --  -90.00  59.00-174.53   96
  4  ω   -161.00-112.00   0.50   18.00    --  -90.00  59.00  84.70   98
  5  ω   -108.00 -34.00   0.50   18.00    --  -90.00  59.00  84.70  148
  6  ω   -179.00-117.00   0.50   18.00    --  -90.00  57.00 -83.31  124
  7  ω    -70.00 -29.00   0.50   18.00    --  -90.00  57.00 -83.31   82
  8  ω   -178.00 -78.00   0.50   18.00    --  -90.00  59.00 -31.67  200
  9  ω   -175.00-148.00   0.50   18.00    --  -90.00  59.00  55.72   54
 10  ω   -139.00-111.00   0.50   18.00    --  -90.00  59.00  18.06   56
 11  ω    -59.00 -24.00   0.50   18.00    --  -90.00  59.00  18.06   70
 12  ω   -178.00  -3.00   0.50   18.00    --  -90.00  58.00 136.08  350
 13  ω   -175.00-150.00   0.50   18.00    --  -90.00  56.00-128.56   50
 14  ω    -81.00 -55.00   0.50   18.00    --  -90.00  56.00-128.56   52
 15  ω    -35.00  -9.00   0.50   18.00    --  -90.00  56.00-128.56   52
 16  ω   -106.00 -80.00   0.50   18.00    --  -90.00  57.00 -83.31   52
 17  ω    -69.00 -38.00   0.50   18.00    --  -90.00  59.00-174.53   62
 18  ω   -178.00  -2.00   0.50   18.00    --  -90.00  10.00 150.00  352
 19  ω    -79.00  -2.00   0.50   18.00    --  -90.00  20.00   0.00  154
 20  ω   -144.00  -2.00   0.50   18.00    --  -90.00  59.00  55.72  284
 21  ω   -177.00 -27.00   0.50   18.00    --  -90.00  59.00 164.27  300
 22  ω   -179.00-110.00   0.50   18.00    --  -90.00  59.00  -5.56  138
 23  ω   -146.00-120.00   0.50   18.00    --  -90.00  39.00-120.00   52
 24  ω    -47.00 -20.00   0.50   18.00    --  -90.00  39.00-120.00   54
 25  ω   -158.00-131.00   0.50   18.00    --  -90.00  55.00 -70.74   54
 26  ω   -176.00-133.00   0.50   18.00    --  -90.00  59.00-131.77   86
 27  ω   -131.00 -97.00   0.50   18.00    --  -90.00  59.00-131.77   68
 28  ω   -177.00 -99.00   0.50   18.00    --  -90.00  20.00   0.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details 'Rigaku, AFC11 quarter χ goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and an AFC11 goniometer and HyPix 6000 detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0742230500
_diffrn_orient_matrix_UB_12      -0.0060955500
_diffrn_orient_matrix_UB_13      -0.0046478500
_diffrn_orient_matrix_UB_21      0.0314652500
_diffrn_orient_matrix_UB_22      0.0009126500
_diffrn_orient_matrix_UB_23      0.0546064500
_diffrn_orient_matrix_UB_31      -0.0047846000
_diffrn_orient_matrix_UB_32      -0.0881624000
_diffrn_orient_matrix_UB_33      0.0008796000
_diffrn_radiation_collimation    'Varimax focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_wavelength_determination fundamental
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            60261
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.233
_diffrn_reflns_theta_min         2.983
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    6.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.18b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       plate
_exptl_crystal_F_000             4616
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.863
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0842P)²+16.5597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6008
_reflns_number_total             8958
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra07213g2.cif
_cod_data_source_block           Irdqxp2
_cod_original_formula_sum        'C50.50 H41 Cl F6 Ir N10 P'
_cod_database_code               7244050
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C50H40F6 Ir N10 P'
_chemical_oxdiff_usercomment     Irdqxp31
_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   0.936
_shelx_estimated_absorpt_t_min   0.691
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C9(H9), C12(H12), C15(H15), C20(H20), C23(H23),
 C34(H34), C35(H35), C36(H36), C39(H39), C42(H42), C45(H45), C50(H50), C53(H53)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_olex2_submission_original_sample_id Irdqxp31
_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 3.971
_oxdiff_exptl_absorpt_empirical_full_min 0.662
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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 0.52617(2) 0.49919(2) 0.69628(2) 0.03947(11) Uani 1 1 d . . . . .
N1 N 0.4487(2) 0.4233(2) 0.66926(19) 0.0415(12) Uani 1 1 d . . . . .
N2 N 0.6414(2) 0.3979(2) 0.75650(19) 0.0417(11) Uani 1 1 d . . . . .
N3 N 0.5533(2) 0.2662(2) 0.72840(18) 0.0378(10) Uani 1 1 d . . . . .
N4 N 0.4404(2) 0.5705(2) 0.65254(19) 0.0415(11) Uani 1 1 d . . . . .
N5 N 0.3194(3) 0.6398(3) 0.5909(2) 0.0587(15) Uani 1 1 d . . . . .
N31 N 0.6091(3) 0.5669(2) 0.7276(2) 0.0443(12) Uani 1 1 d . . . . .
N32 N 0.4440(3) 0.5082(2) 0.7661(2) 0.0482(13) Uani 1 1 d . . . . .
N33 N 0.5544(3) 0.5933(3) 0.8297(2) 0.0545(14) Uani 1 1 d . . . . .
N34 N 0.5833(2) 0.5031(2) 0.64371(19) 0.0423(11) Uani 1 1 d . . . . .
N35 N 0.6676(3) 0.5376(3) 0.5846(2) 0.0615(16) Uani 1 1 d . . . . .
C1 C 0.5761(3) 0.4046(3) 0.7274(2) 0.0429(14) Uani 1 1 d . . . . .
C2 C 0.5332(3) 0.3365(3) 0.7144(2) 0.0395(13) Uani 1 1 d . . . . .
C3 C 0.4630(3) 0.3483(3) 0.6811(2) 0.0438(15) Uani 1 1 d . . . . .
C4 C 0.4139(3) 0.2924(3) 0.6597(2) 0.0472(15) Uani 1 1 d . . . . .
H4 H 0.422399 0.240005 0.668534 0.057 Uiso 1 1 calc R . . . .
C5 C 0.3527(3) 0.3137(3) 0.6255(3) 0.0536(17) Uani 1 1 d . . . . .
H5 H 0.319681 0.275778 0.609781 0.064 Uiso 1 1 calc R . . . .
C6 C 0.3392(3) 0.3911(3) 0.6139(3) 0.0505(16) Uani 1 1 d . . . . .
H6 H 0.296504 0.406143 0.590889 0.061 Uiso 1 1 calc R . . . .
C7 C 0.3884(3) 0.4454(3) 0.6361(2) 0.0441(14) Uani 1 1 d . . . . .
C8 C 0.3845(3) 0.5287(4) 0.6283(2) 0.0461(14) Uani 1 1 d . . . . .
C9 C 0.3254(3) 0.5637(4) 0.5968(3) 0.0553(17) Uani 1 1 d . . . . .
H9 H 0.287977 0.532064 0.578896 0.066 Uiso 1 1 calc R . . . .
C10 C 0.6646(3) 0.3249(3) 0.7718(2) 0.0409(13) Uani 1 1 d . . . . .
C11 C 0.6211(3) 0.2596(3) 0.7574(2) 0.0398(13) Uani 1 1 d . . . . .
C12 C 0.6485(3) 0.1863(3) 0.7727(2) 0.0441(14) Uani 1 1 d . . . . .
H12 H 0.619072 0.142664 0.763320 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7162(3) 0.1763(3) 0.8008(2) 0.0463(15) Uani 1 1 d . . . . .
C14 C 0.7595(3) 0.2410(3) 0.8156(2) 0.0489(15) Uani 1 1 d . . . . .
C15 C 0.7339(3) 0.3140(3) 0.8009(2) 0.0482(15) Uani 1 1 d . . . . .
H15 H 0.763786 0.357156 0.810853 0.058 Uiso 1 1 calc R . . . .
C16 C 0.7445(3) 0.0965(3) 0.8132(3) 0.0539(17) Uani 1 1 d . . . . .
H16A H 0.705798 0.059541 0.803782 0.081 Uiso 1 1 calc GR . . . .
H16B H 0.767714 0.092926 0.847538 0.081 Uiso 1 1 calc GR . . . .
H16C H 0.778322 0.084994 0.796280 0.081 Uiso 1 1 calc GR . . . .
C17 C 0.8336(3) 0.2310(4) 0.8484(3) 0.0613(19) Uani 1 1 d . . . . .
H17A H 0.859071 0.279596 0.850678 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.857373 0.191203 0.835693 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.832342 0.215861 0.880014 0.092 Uiso 1 1 calc GR . . . .
C18 C 0.4363(3) 0.6486(3) 0.6466(2) 0.0424(14) Uani 1 1 d . . . . .
C19 C 0.3747(4) 0.6820(4) 0.6163(3) 0.0552(17) Uani 1 1 d . . . . .
C20 C 0.3712(4) 0.7634(3) 0.6115(3) 0.0588(18) Uani 1 1 d . . . . .
H20 H 0.330010 0.786440 0.590930 0.071 Uiso 1 1 calc R . . . .
C21 C 0.4254(4) 0.8082(3) 0.6356(3) 0.0613(19) Uani 1 1 d . . . . .
C22 C 0.4888(3) 0.7747(3) 0.6668(2) 0.0489(15) Uani 1 1 d . . . . .
C23 C 0.4919(3) 0.6962(3) 0.6708(2) 0.0470(15) Uani 1 1 d . . . . .
H23 H 0.533523 0.673275 0.690819 0.056 Uiso 1 1 calc R . . . .
C24 C 0.4210(5) 0.8948(4) 0.6309(4) 0.087(3) Uani 1 1 d . . . . .
H24A H 0.456892 0.913169 0.617290 0.130 Uiso 1 1 calc GR . . . .
H24B H 0.428947 0.917846 0.662387 0.130 Uiso 1 1 calc GR . . . .
H24C H 0.374516 0.909509 0.610079 0.130 Uiso 1 1 calc GR . . . .
C25 C 0.5492(4) 0.8225(3) 0.6936(3) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.568267 0.849434 0.671196 0.097 Uiso 1 1 calc GR . . . .
H25B H 0.585538 0.789683 0.714376 0.097 Uiso 1 1 calc GR . . . .
H25C H 0.533688 0.860118 0.712852 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.5013(3) 0.5241(3) 0.7553(2) 0.0452(15) Uani 1 1 d . . . . .
C32 C 0.5565(3) 0.5692(3) 0.7886(2) 0.0479(15) Uani 1 1 d . . . . .
C33 C 0.6165(3) 0.5903(3) 0.7722(3) 0.0482(15) Uani 1 1 d . . . . .
C34 C 0.6762(3) 0.6316(3) 0.7971(3) 0.0558(18) Uani 1 1 d . . . . .
H34 H 0.682643 0.648440 0.828768 0.067 Uiso 1 1 calc R . . . .
C35 C 0.7259(3) 0.6476(4) 0.7745(3) 0.062(2) Uani 1 1 d . . . . .
H35 H 0.767398 0.674660 0.791086 0.075 Uiso 1 1 calc R . . . .
C36 C 0.7156(3) 0.6246(3) 0.7285(3) 0.0607(19) Uani 1 1 d . . . . .
H36 H 0.749165 0.637291 0.713005 0.073 Uiso 1 1 calc R . . . .
C37 C 0.6561(3) 0.5828(3) 0.7045(3) 0.0485(16) Uani 1 1 d . . . . .
C38 C 0.6391(3) 0.5513(3) 0.6573(3) 0.0512(16) Uani 1 1 d . . . . .
C39 C 0.6789(3) 0.5674(4) 0.6266(3) 0.0558(17) Uani 1 1 d . . . . .
H39 H 0.716744 0.602599 0.637375 0.067 Uiso 1 1 calc R . . . .
C40 C 0.4405(4) 0.5336(3) 0.8096(3) 0.0515(16) Uani 1 1 d . . . . .
C41 C 0.4959(4) 0.5744(3) 0.8419(3) 0.0542(16) Uani 1 1 d . . . . .
C42 C 0.4912(5) 0.5964(4) 0.8858(3) 0.070(2) Uani 1 1 d . . . . .
H42 H 0.528789 0.623888 0.907202 0.084 Uiso 1 1 calc R . . . .
C43 C 0.4325(5) 0.5790(4) 0.8991(3) 0.081(3) Uani 1 1 d . . . . .
C44 C 0.3740(5) 0.5396(4) 0.8648(3) 0.073(2) Uani 1 1 d . . . . .
C45 C 0.3794(4) 0.5178(3) 0.8225(3) 0.0594(19) Uani 1 1 d . . . . .
H45 H 0.341527 0.491378 0.800694 0.071 Uiso 1 1 calc R . . . .
C46 C 0.4304(7) 0.6013(5) 0.9491(4) 0.109(4) Uani 1 1 d . . . . .
H46A H 0.393874 0.640009 0.946260 0.163 Uiso 1 1 calc GR . . . .
H46B H 0.475934 0.622226 0.967662 0.163 Uiso 1 1 calc GR . . . .
H46C H 0.419873 0.555709 0.965110 0.163 Uiso 1 1 calc GR . . . .
C47 C 0.3093(6) 0.5218(5) 0.8788(4) 0.090(3) Uani 1 1 d . . . . .
H47A H 0.291876 0.568955 0.889309 0.135 Uiso 1 1 calc GR . . . .
H47B H 0.320999 0.484327 0.904828 0.135 Uiso 1 1 calc GR . . . .
H47C H 0.272924 0.500460 0.851422 0.135 Uiso 1 1 calc GR . . . .
C48 C 0.5707(3) 0.4686(3) 0.5994(2) 0.0472(15) Uani 1 1 d . . . . .
C49 C 0.6139(4) 0.4870(3) 0.5709(3) 0.0506(16) Uani 1 1 d . . . . .
C50 C 0.5996(4) 0.4524(4) 0.5265(3) 0.0657(19) Uani 1 1 d . . . . .
H50 H 0.627287 0.465775 0.506793 0.079 Uiso 1 1 calc R . . . .
C51 C 0.5466(4) 0.3995(4) 0.5103(3) 0.0622(18) Uani 1 1 d . . . . .
C52 C 0.5053(4) 0.3804(4) 0.5405(3) 0.0617(18) Uani 1 1 d . . . . .
C53 C 0.5183(3) 0.4147(4) 0.5833(3) 0.0521(16) Uani 1 1 d . . . . .
H53 H 0.490470 0.401273 0.602898 0.063 Uiso 1 1 calc R . . . .
C54 C 0.5322(5) 0.3622(6) 0.4629(3) 0.089(3) Uani 1 1 d . . . . .
H54A H 0.547822 0.308624 0.467203 0.133 Uiso 1 1 calc GR . . . .
H54B H 0.557473 0.389444 0.444295 0.133 Uiso 1 1 calc GR . . . .
H54C H 0.481725 0.363858 0.446147 0.133 Uiso 1 1 calc GR . . . .
C55 C 0.4467(5) 0.3217(5) 0.5237(3) 0.082(2) Uani 1 1 d . . . . .
H55A H 0.423882 0.314606 0.548251 0.122 Uiso 1 1 calc GR . . . .
H55B H 0.466329 0.272748 0.517518 0.122 Uiso 1 1 calc GR . . . .
H55C H 0.412259 0.340041 0.494354 0.122 Uiso 1 1 calc GR . . . .
P1 P 0.66155(11) 0.78543(11) 0.59469(9) 0.0728(6) Uani 1 1 d . . . . .
F1 F 0.6821(2) 0.7149(2) 0.56701(17) 0.0868(14) Uani 1 1 d . . . . .
F2 F 0.6190(3) 0.8238(3) 0.5461(2) 0.1106(19) Uani 1 1 d . . . . .
F3 F 0.5974(3) 0.7388(3) 0.5982(3) 0.136(3) Uani 1 1 d . . . . .
F4 F 0.7101(3) 0.7464(3) 0.64246(19) 0.1024(17) Uani 1 1 d . . . . .
F5 F 0.7296(2) 0.8304(2) 0.59200(18) 0.0807(13) Uani 1 1 d . . . . .
F6 F 0.6446(3) 0.8546(3) 0.6235(2) 0.1046(18) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 N4 76.67(19) . . ?
N1 Ir1 N31 174.31(18) . . ?
N1 Ir1 N34 104.31(19) . . ?
N4 Ir1 N34 92.90(17) . . ?
N31 Ir1 N4 108.93(19) . . ?
N31 Ir1 N34 76.7(2) . . ?
C1 Ir1 N1 81.7(2) . . ?
C1 Ir1 N4 158.4(2) . . ?
C1 Ir1 N31 92.7(2) . . ?
C1 Ir1 N34 93.1(2) . . ?
C1 Ir1 C31 90.1(2) . . ?
C31 Ir1 N1 96.8(2) . . ?
C31 Ir1 N4 91.7(2) . . ?
C31 Ir1 N31 82.2(2) . . ?
C31 Ir1 N34 158.9(2) . . ?
C3 N1 Ir1 117.0(4) . . ?
C7 N1 Ir1 120.5(4) . . ?
C7 N1 C3 122.0(5) . . ?
C1 N2 C10 117.2(5) . . ?
C2 N3 C11 115.1(4) . . ?
C8 N4 Ir1 112.4(4) . . ?
C8 N4 C18 117.5(5) . . ?
C18 N4 Ir1 130.1(4) . . ?
C9 N5 C19 116.2(6) . . ?
C33 N31 Ir1 116.9(4) . . ?
C33 N31 C37 123.5(5) . . ?
C37 N31 Ir1 119.5(4) . . ?
C31 N32 C40 117.3(6) . . ?
C32 N33 C41 116.5(6) . . ?
C38 N34 Ir1 111.9(4) . . ?
C38 N34 C48 116.0(5) . . ?
C48 N34 Ir1 132.1(4) . . ?
C39 N35 C49 115.8(6) . . ?
N2 C1 Ir1 128.5(4) . . ?
N2 C1 C2 119.0(5) . . ?
C2 C1 Ir1 112.5(4) . . ?
N3 C2 C1 125.5(5) . . ?
N3 C2 C3 118.7(5) . . ?
C1 C2 C3 115.7(5) . . ?
N1 C3 C2 113.0(5) . . ?
N1 C3 C4 119.5(5) . . ?
C4 C3 C2 127.4(5) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.4 . . ?
N1 C7 C6 119.8(5) . . ?
N1 C7 C8 112.8(5) . . ?
C6 C7 C8 127.5(6) . . ?
N4 C8 C7 117.2(5) . . ?
N4 C8 C9 120.9(5) . . ?
C9 C8 C7 121.9(6) . . ?
N5 C9 C8 122.8(6) . . ?
N5 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
N2 C10 C11 121.8(5) . . ?
N2 C10 C15 119.7(5) . . ?
C15 C10 C11 118.5(5) . . ?
N3 C11 C10 121.4(5) . . ?
N3 C11 C12 119.4(5) . . ?
C12 C11 C10 119.2(5) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 119.3(5) . . ?
C12 C13 C16 119.6(6) . . ?
C14 C13 C16 121.0(5) . . ?
C13 C14 C17 119.8(5) . . ?
C15 C14 C13 120.2(6) . . ?
C15 C14 C17 120.0(6) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.1(6) . . ?
C14 C15 H15 119.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 119.9(6) . . ?
N4 C18 C23 121.1(5) . . ?
C23 C18 C19 119.0(5) . . ?
N5 C19 C18 122.5(6) . . ?
N5 C19 C20 118.7(6) . . ?
C18 C19 C20 118.8(6) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(6) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 120.7(5) . . ?
C20 C21 C24 121.0(7) . . ?
C22 C21 C24 118.3(7) . . ?
C21 C22 C25 121.8(5) . . ?
C23 C22 C21 117.7(6) . . ?
C23 C22 C25 120.5(6) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 C18 122.7(6) . . ?
C22 C23 H23 118.6 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N32 C31 Ir1 129.5(5) . . ?
N32 C31 C32 119.1(6) . . ?
C32 C31 Ir1 111.3(4) . . ?
N33 C32 C31 124.6(6) . . ?
N33 C32 C33 119.4(6) . . ?
C31 C32 C33 115.9(6) . . ?
N31 C33 C32 113.2(5) . . ?
N31 C33 C34 119.3(6) . . ?
C34 C33 C32 127.5(7) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 C33 118.4(7) . . ?
C35 C34 H34 120.8 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(6) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(7) . . ?
C37 C36 H36 119.9 . . ?
N31 C37 C36 118.1(7) . . ?
N31 C37 C38 114.8(5) . . ?
C36 C37 C38 127.1(6) . . ?
N34 C38 C37 116.6(6) . . ?
N34 C38 C39 120.9(7) . . ?
C39 C38 C37 122.5(6) . . ?
N35 C39 C38 124.6(6) . . ?
N35 C39 H39 117.7 . . ?
C38 C39 H39 117.7 . . ?
N32 C40 C41 122.2(6) . . ?
N32 C40 C45 119.0(6) . . ?
C41 C40 C45 118.8(7) . . ?
N33 C41 C40 120.1(6) . . ?
N33 C41 C42 119.5(7) . . ?
C42 C41 C40 120.3(7) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 121.0(8) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 C44 118.5(8) . . ?
C42 C43 C46 119.6(9) . . ?
C44 C43 C46 121.9(8) . . ?
C43 C44 C47 118.7(8) . . ?
C45 C44 C43 119.9(8) . . ?
C45 C44 C47 121.4(9) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(8) . . ?
C44 C45 H45 119.3 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N34 C48 C49 119.7(6) . . ?
C53 C48 N34 121.1(6) . . ?
C53 C48 C49 119.2(6) . . ?
N35 C49 C48 123.0(7) . . ?
N35 C49 C50 118.5(6) . . ?
C50 C49 C48 118.5(6) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(7) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C52 118.1(7) . . ?
C50 C51 C54 121.7(8) . . ?
C52 C51 C54 120.2(8) . . ?
C51 C52 C55 119.3(7) . . ?
C53 C52 C51 120.0(7) . . ?
C53 C52 C55 120.7(7) . . ?
C48 C53 H53 119.0 . . ?
C52 C53 C48 122.1(7) . . ?
C52 C53 H53 119.0 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
F2 P1 F1 90.7(3) . . ?
F2 P1 F4 175.4(4) . . ?
F2 P1 F5 88.7(3) . . ?
F3 P1 F1 89.0(3) . . ?
F3 P1 F2 93.2(4) . . ?
F3 P1 F4 90.5(4) . . ?
F3 P1 F5 177.6(3) . . ?
F3 P1 F6 92.4(3) . . ?
F4 P1 F1 86.7(3) . . ?
F5 P1 F1 89.6(3) . . ?
F5 P1 F4 87.5(3) . . ?
F6 P1 F1 177.6(3) . . ?
F6 P1 F2 91.2(3) . . ?
F6 P1 F4 91.3(3) . . ?
F6 P1 F5 89.0(3) . . ?
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 2.009(5) . ?
Ir1 N4 2.191(5) . ?
Ir1 N31 2.017(5) . ?
Ir1 N34 2.198(5) . ?
Ir1 C1 1.999(6) . ?
Ir1 C31 2.005(7) . ?
N1 C3 1.360(7) . ?
N1 C7 1.357(8) . ?
N2 C1 1.332(8) . ?
N2 C10 1.382(7) . ?
N3 C2 1.315(7) . ?
N3 C11 1.370(7) . ?
N4 C8 1.345(8) . ?
N4 C18 1.372(7) . ?
N5 C9 1.339(8) . ?
N5 C19 1.349(9) . ?
N31 C33 1.345(8) . ?
N31 C37 1.353(8) . ?
N32 C31 1.315(8) . ?
N32 C40 1.384(8) . ?
N33 C32 1.298(8) . ?
N33 C41 1.371(8) . ?
N34 C38 1.358(7) . ?
N34 C48 1.392(8) . ?
N35 C39 1.299(9) . ?
N35 C49 1.353(9) . ?
C1 C2 1.446(7) . ?
C2 C3 1.462(8) . ?
C3 C4 1.391(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.378(8) . ?
C7 C8 1.468(8) . ?
C8 C9 1.400(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.417(7) . ?
C10 C15 1.403(8) . ?
C11 C12 1.409(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(8) . ?
C13 C14 1.407(9) . ?
C13 C16 1.504(8) . ?
C14 C15 1.390(8) . ?
C14 C17 1.512(9) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(9) . ?
C18 C23 1.395(9) . ?
C19 C20 1.425(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.349(10) . ?
C21 C22 1.444(10) . ?
C21 C24 1.517(9) . ?
C22 C23 1.373(8) . ?
C22 C25 1.481(10) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.462(9) . ?
C32 C33 1.474(9) . ?
C33 C34 1.397(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(11) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(9) . ?
C37 C38 1.440(10) . ?
C38 C39 1.410(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.413(10) . ?
C40 C45 1.416(9) . ?
C41 C42 1.386(10) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(11) . ?
C43 C44 1.462(13) . ?
C43 C46 1.542(12) . ?
C44 C45 1.345(11) . ?
C44 C47 1.513(11) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.420(9) . ?
C48 C53 1.381(9) . ?
C49 C50 1.391(10) . ?
C50 H50 0.9500 . ?
C50 C51 1.378(10) . ?
C51 C52 1.433(10) . ?
C51 C54 1.489(11) . ?
C52 C53 1.349(10) . ?
C52 C55 1.520(11) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
P1 F1 1.600(5) . ?
P1 F2 1.574(6) . ?
P1 F3 1.552(5) . ?
P1 F4 1.599(6) . ?
P1 F5 1.596(5) . ?
P1 F6 1.572(5) . ?
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 C3 C2 3.1(7) . . . . ?
Ir1 N1 C3 C4 -173.5(5) . . . . ?
Ir1 N1 C7 C6 172.4(4) . . . . ?
Ir1 N1 C7 C8 -7.4(7) . . . . ?
Ir1 N4 C8 C7 2.3(7) . . . . ?
Ir1 N4 C8 C9 -177.3(5) . . . . ?
Ir1 N4 C18 C19 -179.7(5) . . . . ?
Ir1 N4 C18 C23 -0.8(8) . . . . ?
Ir1 N31 C33 C32 -7.0(6) . . . . ?
Ir1 N31 C33 C34 174.4(4) . . . . ?
Ir1 N31 C37 C36 -175.0(4) . . . . ?
Ir1 N31 C37 C38 2.9(6) . . . . ?
Ir1 N34 C38 C37 7.5(6) . . . . ?
Ir1 N34 C38 C39 -174.2(4) . . . . ?
Ir1 N34 C48 C49 174.4(4) . . . . ?
Ir1 N34 C48 C53 -7.9(8) . . . . ?
Ir1 C1 C2 N3 177.9(5) . . . . ?
Ir1 C1 C2 C3 0.7(7) . . . . ?
Ir1 C31 C32 N33 180.0(5) . . . . ?
Ir1 C31 C32 C33 2.7(6) . . . . ?
N1 C3 C4 C5 2.5(10) . . . . ?
N1 C7 C8 N4 2.9(8) . . . . ?
N1 C7 C8 C9 -177.5(6) . . . . ?
N2 C1 C2 N3 -0.8(9) . . . . ?
N2 C1 C2 C3 -178.0(6) . . . . ?
N2 C10 C11 N3 -1.5(9) . . . . ?
N2 C10 C11 C12 177.7(6) . . . . ?
N2 C10 C15 C14 -177.8(6) . . . . ?
N3 C2 C3 N1 -179.8(5) . . . . ?
N3 C2 C3 C4 -3.5(10) . . . . ?
N3 C11 C12 C13 178.5(6) . . . . ?
N4 C8 C9 N5 -3.7(10) . . . . ?
N4 C18 C19 N5 -2.8(10) . . . . ?
N4 C18 C19 C20 178.8(6) . . . . ?
N4 C18 C23 C22 -178.0(6) . . . . ?
N5 C19 C20 C21 -179.0(7) . . . . ?
N31 C33 C34 C35 0.4(8) . . . . ?
N31 C37 C38 N34 -7.1(7) . . . . ?
N31 C37 C38 C39 174.6(5) . . . . ?
N32 C31 C32 N33 2.2(9) . . . . ?
N32 C31 C32 C33 -175.0(5) . . . . ?
N32 C40 C41 N33 3.1(9) . . . . ?
N32 C40 C41 C42 -177.8(6) . . . . ?
N32 C40 C45 C44 178.4(6) . . . . ?
N33 C32 C33 N31 -174.7(5) . . . . ?
N33 C32 C33 C34 3.7(9) . . . . ?
N33 C41 C42 C43 179.2(6) . . . . ?
N34 C38 C39 N35 -1.6(9) . . . . ?
N34 C48 C49 N35 -0.4(9) . . . . ?
N34 C48 C49 C50 -179.3(6) . . . . ?
N34 C48 C53 C52 -179.8(6) . . . . ?
N35 C49 C50 C51 178.9(6) . . . . ?
C1 N2 C10 C11 -0.1(8) . . . . ?
C1 N2 C10 C15 177.5(6) . . . . ?
C1 C2 C3 N1 -2.4(8) . . . . ?
C1 C2 C3 C4 173.9(6) . . . . ?
C2 N3 C11 C10 1.8(8) . . . . ?
C2 N3 C11 C12 -177.4(5) . . . . ?
C2 C3 C4 C5 -173.6(6) . . . . ?
C3 N1 C7 C6 1.0(9) . . . . ?
C3 N1 C7 C8 -178.9(5) . . . . ?
C3 C4 C5 C6 -2.4(10) . . . . ?
C4 C5 C6 C7 1.6(10) . . . . ?
C5 C6 C7 N1 -0.9(9) . . . . ?
C5 C6 C7 C8 179.0(6) . . . . ?
C6 C7 C8 N4 -177.0(6) . . . . ?
C6 C7 C8 C9 2.6(10) . . . . ?
C7 N1 C3 C2 174.8(5) . . . . ?
C7 N1 C3 C4 -1.8(9) . . . . ?
C7 C8 C9 N5 176.8(6) . . . . ?
C8 N4 C18 C19 0.6(9) . . . . ?
C8 N4 C18 C23 179.5(6) . . . . ?
C9 N5 C19 C18 1.7(10) . . . . ?
C9 N5 C19 C20 -179.9(6) . . . . ?
C10 N2 C1 Ir1 -177.3(4) . . . . ?
C10 N2 C1 C2 1.1(8) . . . . ?
C10 C11 C12 C13 -0.7(9) . . . . ?
C11 N3 C2 C1 -0.7(9) . . . . ?
C11 N3 C2 C3 176.5(5) . . . . ?
C11 C10 C15 C14 -0.1(9) . . . . ?
C11 C12 C13 C14 1.2(9) . . . . ?
C11 C12 C13 C16 -175.4(6) . . . . ?
C12 C13 C14 C15 -1.2(9) . . . . ?
C12 C13 C14 C17 177.3(6) . . . . ?
C13 C14 C15 C10 0.7(10) . . . . ?
C15 C10 C11 N3 -179.1(6) . . . . ?
C15 C10 C11 C12 0.1(9) . . . . ?
C16 C13 C14 C15 175.4(6) . . . . ?
C16 C13 C14 C17 -6.1(9) . . . . ?
C17 C14 C15 C10 -177.9(6) . . . . ?
C18 N4 C8 C7 -178.0(5) . . . . ?
C18 N4 C8 C9 2.4(9) . . . . ?
C18 C19 C20 C21 -0.5(11) . . . . ?
C19 N5 C9 C8 1.5(10) . . . . ?
C19 C18 C23 C22 0.8(9) . . . . ?
C19 C20 C21 C22 0.5(11) . . . . ?
C19 C20 C21 C24 -179.0(7) . . . . ?
C20 C21 C22 C23 0.2(10) . . . . ?
C20 C21 C22 C25 179.8(7) . . . . ?
C21 C22 C23 C18 -0.9(9) . . . . ?
C23 C18 C19 N5 178.3(6) . . . . ?
C23 C18 C19 C20 -0.1(10) . . . . ?
C24 C21 C22 C23 179.8(7) . . . . ?
C24 C21 C22 C25 -0.6(10) . . . . ?
C25 C22 C23 C18 179.5(6) . . . . ?
C31 N32 C40 C41 -0.6(8) . . . . ?
C31 N32 C40 C45 179.7(5) . . . . ?
C31 C32 C33 N31 2.7(7) . . . . ?
C31 C32 C33 C34 -178.9(5) . . . . ?
C32 N33 C41 C40 -2.8(8) . . . . ?
C32 N33 C41 C42 178.1(6) . . . . ?
C32 C33 C34 C35 -178.0(6) . . . . ?
C33 N31 C37 C36 1.0(8) . . . . ?
C33 N31 C37 C38 178.9(5) . . . . ?
C33 C34 C35 C36 1.4(9) . . . . ?
C34 C35 C36 C37 -2.1(10) . . . . ?
C35 C36 C37 N31 0.9(9) . . . . ?
C35 C36 C37 C38 -176.7(6) . . . . ?
C36 C37 C38 N34 170.6(6) . . . . ?
C36 C37 C38 C39 -7.7(9) . . . . ?
C37 N31 C33 C32 177.0(5) . . . . ?
C37 N31 C33 C34 -1.6(8) . . . . ?
C37 C38 C39 N35 176.6(6) . . . . ?
C38 N34 C48 C49 -2.0(8) . . . . ?
C38 N34 C48 C53 175.7(5) . . . . ?
C39 N35 C49 C48 1.8(9) . . . . ?
C39 N35 C49 C50 -179.3(6) . . . . ?
C40 N32 C31 Ir1 -179.2(4) . . . . ?
C40 N32 C31 C32 -1.9(8) . . . . ?
C40 C41 C42 C43 0.1(10) . . . . ?
C41 N33 C32 C31 0.2(8) . . . . ?
C41 N33 C32 C33 177.4(5) . . . . ?
C41 C40 C45 C44 -1.3(9) . . . . ?
C41 C42 C43 C44 -2.7(11) . . . . ?
C41 C42 C43 C46 177.3(7) . . . . ?
C42 C43 C44 C45 3.3(10) . . . . ?
C42 C43 C44 C47 -178.9(7) . . . . ?
C43 C44 C45 C40 -1.3(10) . . . . ?
C45 C40 C41 N33 -177.2(5) . . . . ?
C45 C40 C41 C42 1.9(9) . . . . ?
C46 C43 C44 C45 -176.7(7) . . . . ?
C46 C43 C44 C47 1.1(11) . . . . ?
C47 C44 C45 C40 -179.0(6) . . . . ?
C48 N34 C38 C37 -175.4(5) . . . . ?
C48 N34 C38 C39 3.0(8) . . . . ?
C48 C49 C50 C51 -2.1(10) . . . . ?
C49 N35 C39 C38 -0.8(9) . . . . ?
C49 C48 C53 C52 -2.1(10) . . . . ?
C49 C50 C51 C52 0.3(10) . . . . ?
C49 C50 C51 C54 -179.4(7) . . . . ?
C50 C51 C52 C53 0.8(10) . . . . ?
C50 C51 C52 C55 -179.6(7) . . . . ?
C51 C52 C53 C48 0.2(10) . . . . ?
C53 C48 C49 N35 -178.1(6) . . . . ?
C53 C48 C49 C50 3.0(9) . . . . ?
C54 C51 C52 C53 -179.6(7) . . . . ?
C54 C51 C52 C55 0.0(11) . . . . ?
C55 C52 C53 C48 -179.5(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.536 0.000 0.500 784.6 77.2 0.5DCM
2 -0.409 0.500 0.000 784.6 77.2 0.5DCM
