#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:29:19 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/75/7707519.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_7707519
loop_
_publ_author_name
'Cheung, Wai-Man'
'Chong, Man-Chun'
'Sung, Herman H.-Y.'
'Cheng, Shun-Cheung'
'Williams, Ian D.'
'Ko, Chi-Chiu'
'Leung, Wa-Hung'
_publ_section_title
;
 Synthesis, structure and reactivity of iridium complexes containing a
 bis-cyclometalated tridentate CNC ligand.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8512
_journal_page_last               8523
_journal_paper_doi               10.1039/d1dt01269j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety
'C33 H39 Cl Hg Ir N, 1.375(C H2 Cl2), 0.375(C6 H14) '
_chemical_formula_sum            'C36.625 H47 Cl3.75 Hg Ir N'
_chemical_formula_weight         1026.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2020-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-25 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.7030(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.7337(2)
_cell_length_b                   11.72515(11)
_cell_length_c                   29.5201(3)
_cell_measurement_reflns_used    18524
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8310
_cell_measurement_theta_min      4.0710
_cell_volume                     7276.30(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3577
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 116.00   1.00    5.00    --  106.99-125.00 120.00   82
  2  ω   -113.00 -21.00   1.00    2.00    --  -40.57 -57.00-120.00   92
  3  ω    -68.00  26.00   1.00    2.00    --  -40.57  57.00  30.00   94
  4  ω    -67.00  28.00   1.00    2.00    --  -40.57  37.00-180.00   95
  5  ω     27.00  82.00   1.00    2.00    --   40.57 -99.00-180.00   55
  6  ω     79.00 178.00   1.00    5.00    --  106.99  61.00-120.00   99
  7  ω     94.00 178.00   1.00    5.00    --  106.99 125.00 120.00   84
  8  ω     79.00 177.00   1.00    5.00    --  106.99  77.00-180.00   98
  9  ω     73.00 162.00   1.00    5.00    --  106.99  77.00 -60.00   89
 10  ω     32.00 117.00   1.00    5.00    --  106.99-125.00 -30.00   85
 11  ω     34.00 133.00   1.00    5.00    --  106.99 -77.00 120.00   99
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0317534000
_diffrn_orient_matrix_UB_12      0.0472091000
_diffrn_orient_matrix_UB_13      0.0372379000
_diffrn_orient_matrix_UB_21      -0.0660142000
_diffrn_orient_matrix_UB_22      -0.0236023000
_diffrn_orient_matrix_UB_23      -0.0328846000
_diffrn_orient_matrix_UB_31      0.0005201000
_diffrn_orient_matrix_UB_32      -0.1203273000
_diffrn_orient_matrix_UB_33      0.0210563000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39147
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         67.500
_diffrn_reflns_theta_min         4.076
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    17.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       needle
_exptl_crystal_F_000             3956
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.774
_refine_diff_density_min         -1.567
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         13080
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0315P)²+40.2256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0830
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11326
_reflns_number_total             13080
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01269j2.cif
_cod_data_source_block           wai221cult
_cod_depositor_comments
'Adding full bibliography for 7707513--7707520.cif.'
_cod_database_code               7707519
_shelx_shelxl_version_number     2014/7
_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   0.725
_shelx_estimated_absorpt_t_min   0.148
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl12-C1S = Cl11-C1S
 1.72 with sigma of 0.02
 Cl13-C2S
 1.72 with sigma of 0.02
 Cl14-C2S
 1.72 with sigma of 0.02
 Cl15-C3S = Cl17-C4S = Cl18-C4S = Cl16-C3S
 1.72 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C2S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C4S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 Cl13, Cl14, C2S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 Cl15, Cl16, C3S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 Cl19, Cl20, C5S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 Cl17, Cl18, C4S
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: Cl15(0.6) Cl16(0.6) C3S(0.6) H3SA(0.6) H3SB(0.6) Cl13(0.2)
 Cl14(0.2) C2S(0.2) H2SA(0.2) H2SB(0.2) Cl17(0.4) Cl18(0.4) C4S(0.4) H4SA(0.4)
 H4SB(0.4) Cl11(0.8) Cl12(0.8) C1S(0.8) H1SA(0.8) H1SB(0.8) Cl19(0.75)
 Cl20(0.75) C5S(0.75) H5SA(0.75) H5SB(0.75)
6.a Ternary CH refined with riding coordinates:
 C31(H31), C32(H32), C35(H35), C36(H36), C31A(H31A), C32A(H32A), C35A(H35A),
 C36A(H36A)
6.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C38(H38A,H38B), C33A(H33C,
 H33D), C34A(H34C,H34D), C37A(H37C,H37D), C38A(H38C,H38D), C3S(H3SA,H3SB),
 C2S(H2SA,H2SB), C4S(H4SA,H4SB), C1S(H1SA,H1SB), C5S(H5SA,H5SB)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C13(H13), C14(H14), C16(H16), C22(H22), C23(H23),
 C24(H24), C3A(H3A), C4A(H4A), C6A(H6A), C13A(H13A), C14A(H14A), C16A(H16A),
 C22A(H22A), C23A(H23A), C24A(H24A)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10D,H10E,H10F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F)
;
_smtbx_masks_special_details
;
162 electrons from 4 voids which account for about 3 molecules 
of hexane in a unit cell, or 0.375 molecule of hexane per 
asymmetric unit with Z equals to 8.  
;
_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 2.635
_oxdiff_exptl_absorpt_empirical_full_min 0.636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.53982(2) 0.38645(2) 0.24508(2) 0.01939(6) Uani 1 1 d . . . . .
Ir1 Ir 0.63235(2) 0.47673(2) 0.21815(2) 0.01797(6) Uani 1 1 d . . . . .
Cl1 Cl 0.44717(7) 0.32951(12) 0.27120(6) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.5804(2) 0.6200(4) 0.19552(18) 0.0220(10) Uani 1 1 d . . . . .
C1 C 0.5761(3) 0.4274(5) 0.15021(19) 0.0185(11) Uani 1 1 d . . . . .
C2 C 0.5440(3) 0.5206(5) 0.1243(2) 0.0209(12) Uani 1 1 d . . . . .
C3 C 0.5080(3) 0.5069(6) 0.0784(2) 0.0321(15) Uani 1 1 d . . . . .
H3 H 0.4875 0.5709 0.0613 0.039 Uiso 1 1 calc R . . . .
C4 C 0.5021(3) 0.4014(6) 0.0577(2) 0.0293(14) Uani 1 1 d . . . . .
H4 H 0.4782 0.3935 0.0261 0.035 Uiso 1 1 calc R . . . .
C5 C 0.5309(3) 0.3049(5) 0.0824(2) 0.0235(12) Uani 1 1 d . . . . .
C6 C 0.5668(3) 0.3201(5) 0.1283(2) 0.0222(12) Uani 1 1 d . . . . .
H6 H 0.5859 0.2552 0.1455 0.027 Uiso 1 1 calc R . . . .
C7 C 0.5225(4) 0.1867(6) 0.0587(2) 0.0354(16) Uani 1 1 d . . . . .
C8 C 0.4511(5) 0.1559(8) 0.0448(4) 0.074(3) Uani 1 1 d . . . . .
H8A H 0.4364 0.1429 0.0731 0.112 Uiso 1 1 calc GR . . . .
H8B H 0.4448 0.0864 0.0256 0.112 Uiso 1 1 calc GR . . . .
H8C H 0.4269 0.2187 0.0267 0.112 Uiso 1 1 calc GR . . . .
C9 C 0.5578(5) 0.0925(6) 0.0903(3) 0.061(3) Uani 1 1 d . . . . .
H9A H 0.6035 0.1087 0.0986 0.091 Uiso 1 1 calc GR . . . .
H9B H 0.5499 0.0193 0.0738 0.091 Uiso 1 1 calc GR . . . .
H9C H 0.5427 0.0887 0.1189 0.091 Uiso 1 1 calc GR . . . .
C10 C 0.5475(5) 0.1936(7) 0.0146(3) 0.056(2) Uani 1 1 d . . . . .
H10A H 0.5222 0.2490 -0.0072 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.5441 0.1185 -0.0004 0.084 Uiso 1 1 calc GR . . . .
H10C H 0.5921 0.2178 0.0233 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.6430(3) 0.5703(6) 0.2822(2) 0.0300(14) Uani 1 1 d . . . . .
C12 C 0.6135(3) 0.6782(6) 0.2740(2) 0.0308(15) Uani 1 1 d . . . . .
C13 C 0.6139(3) 0.7525(7) 0.3116(3) 0.045(2) Uani 1 1 d . . . . .
H13 H 0.5935 0.8247 0.3061 0.055 Uiso 1 1 calc R . . . .
C14 C 0.6442(4) 0.7186(9) 0.3566(3) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.6431 0.7675 0.3821 0.066 Uiso 1 1 calc R . . . .
C15 C 0.6764(4) 0.6148(8) 0.3659(3) 0.047(2) Uani 1 1 d . . . . .
C16 C 0.6731(4) 0.5429(8) 0.3285(2) 0.0425(19) Uani 1 1 d . . . . .
H16 H 0.6926 0.4701 0.3346 0.051 Uiso 1 1 calc R . . . .
C17 C 0.7121(5) 0.5853(10) 0.4167(3) 0.064(3) Uani 1 1 d . . . . .
C18 C 0.6638(5) 0.5603(11) 0.4444(3) 0.075(3) Uani 1 1 d . . . . .
H18A H 0.6362 0.6268 0.4434 0.113 Uiso 1 1 calc GR . . . .
H18B H 0.6860 0.5437 0.4770 0.113 Uiso 1 1 calc GR . . . .
H18C H 0.6380 0.4943 0.4308 0.113 Uiso 1 1 calc GR . . . .
C19 C 0.7561(5) 0.6810(10) 0.4383(3) 0.080(4) Uani 1 1 d . . . . .
H19A H 0.7848 0.6983 0.4184 0.120 Uiso 1 1 calc GR . . . .
H19B H 0.7811 0.6580 0.4694 0.120 Uiso 1 1 calc GR . . . .
H19C H 0.7310 0.7489 0.4410 0.120 Uiso 1 1 calc GR . . . .
C20 C 0.7558(5) 0.4793(11) 0.4194(3) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.7300 0.4128 0.4064 0.120 Uiso 1 1 calc GR . . . .
H20B H 0.7779 0.4643 0.4522 0.120 Uiso 1 1 calc GR . . . .
H20C H 0.7872 0.4937 0.4014 0.120 Uiso 1 1 calc GR . . . .
C21 C 0.5485(3) 0.6290(5) 0.1494(2) 0.0257(13) Uani 1 1 d . . . . .
C22 C 0.5213(3) 0.7334(6) 0.1323(3) 0.0355(16) Uani 1 1 d . . . . .
H22 H 0.5000 0.7415 0.1001 0.043 Uiso 1 1 calc R . . . .
C23 C 0.5256(3) 0.8249(6) 0.1625(3) 0.0412(18) Uani 1 1 d . . . . .
H23 H 0.5084 0.8967 0.1508 0.049 Uiso 1 1 calc R . . . .
C24 C 0.5550(3) 0.8121(6) 0.2097(3) 0.0391(18) Uani 1 1 d . . . . .
H24 H 0.5565 0.8738 0.2308 0.047 Uiso 1 1 calc R . . . .
C25 C 0.5820(3) 0.7079(5) 0.2256(2) 0.0297(15) Uani 1 1 d . . . . .
C31 C 0.6780(3) 0.3120(5) 0.2161(2) 0.0226(12) Uani 1 1 d . . . . .
H31 H 0.6494 0.2453 0.2163 0.027 Uiso 1 1 calc R . . . .
C32 C 0.7030(3) 0.3599(6) 0.2603(2) 0.0290(14) Uani 1 1 d . . . . .
H32 H 0.6893 0.3215 0.2863 0.035 Uiso 1 1 calc R . . . .
C33 C 0.7706(3) 0.4080(7) 0.2741(3) 0.0417(18) Uani 1 1 d . . . . .
H33A H 0.7866 0.4034 0.3086 0.050 Uiso 1 1 calc R . . . .
H33B H 0.7982 0.3593 0.2602 0.050 Uiso 1 1 calc R . . . .
C34 C 0.7764(3) 0.5292(6) 0.2592(3) 0.0394(18) Uani 1 1 d . . . . .
H34A H 0.8157 0.5364 0.2483 0.047 Uiso 1 1 calc R . . . .
H34B H 0.7810 0.5794 0.2868 0.047 Uiso 1 1 calc R . . . .
C35 C 0.7208(3) 0.5709(5) 0.2208(2) 0.0263(14) Uani 1 1 d . . . . .
H35 H 0.7153 0.6556 0.2206 0.032 Uiso 1 1 calc R . . . .
C36 C 0.7004(3) 0.5219(5) 0.1764(2) 0.0298(15) Uani 1 1 d . . . . .
H36 H 0.6839 0.5770 0.1503 0.036 Uiso 1 1 calc R . . . .
C37 C 0.7350(4) 0.4181(6) 0.1633(3) 0.0446(19) Uani 1 1 d . . . . .
H37A H 0.7274 0.4159 0.1288 0.053 Uiso 1 1 calc R . . . .
H37B H 0.7813 0.4283 0.1766 0.053 Uiso 1 1 calc R . . . .
C38 C 0.7156(3) 0.3039(5) 0.1796(2) 0.0309(15) Uani 1 1 d . . . . .
H38A H 0.6898 0.2623 0.1521 0.037 Uiso 1 1 calc R . . . .
H38B H 0.7544 0.2585 0.1926 0.037 Uiso 1 1 calc R . . . .
Hg1A Hg 0.46187(2) 0.05292(2) 0.25617(2) 0.01954(6) Uani 1 1 d . . . . .
Ir1A Ir 0.37174(2) -0.03765(2) 0.28590(2) 0.01594(6) Uani 1 1 d . . . . .
Cl1A Cl 0.54919(9) 0.11839(13) 0.22613(8) 0.0451(5) Uani 1 1 d . . . . .
N1A N 0.4284(2) -0.1689(4) 0.31843(16) 0.0190(10) Uani 1 1 d . . . . .
C1A C 0.3701(3) -0.1529(5) 0.2289(2) 0.0204(12) Uani 1 1 d . . . . .
C2A C 0.3994(3) -0.2585(5) 0.2449(2) 0.0196(11) Uani 1 1 d . . . . .
C3A C 0.4040(3) -0.3451(5) 0.2132(2) 0.0249(13) Uani 1 1 d . . . . .
H3A H 0.4237 -0.4155 0.2245 0.030 Uiso 1 1 calc R . . . .
C4A C 0.3802(3) -0.3290(5) 0.1658(2) 0.0254(13) Uani 1 1 d . . . . .
H4A H 0.3823 -0.3893 0.1448 0.030 Uiso 1 1 calc R . . . .
C5A C 0.3532(3) -0.2252(5) 0.1485(2) 0.0243(13) Uani 1 1 d . . . . .
C6A C 0.3487(3) -0.1394(5) 0.1806(2) 0.0222(12) Uani 1 1 d . . . . .
H6A H 0.3301 -0.0686 0.1688 0.027 Uiso 1 1 calc R . . . .
C7A C 0.3271(3) -0.2022(6) 0.0959(2) 0.0281(14) Uani 1 1 d . . . . .
C8A C 0.3359(4) -0.3061(6) 0.0661(2) 0.0373(16) Uani 1 1 d . . . . .
H8AA H 0.3809 -0.3273 0.0736 0.056 Uiso 1 1 calc GR . . . .
H8AB H 0.3214 -0.2865 0.0328 0.056 Uiso 1 1 calc GR . . . .
H8AC H 0.3109 -0.3703 0.0729 0.056 Uiso 1 1 calc GR . . . .
C9A C 0.3610(4) -0.0993(6) 0.0811(3) 0.0377(16) Uani 1 1 d . . . . .
H9AA H 0.3569 -0.0332 0.1005 0.057 Uiso 1 1 calc GR . . . .
H9AB H 0.3416 -0.0816 0.0481 0.057 Uiso 1 1 calc GR . . . .
H9AC H 0.4061 -0.1172 0.0852 0.057 Uiso 1 1 calc GR . . . .
C10A C 0.2559(3) -0.1785(7) 0.0857(2) 0.0392(17) Uani 1 1 d . . . . .
H10D H 0.2346 -0.2433 0.0962 0.059 Uiso 1 1 calc GR . . . .
H10E H 0.2386 -0.1675 0.0519 0.059 Uiso 1 1 calc GR . . . .
H10F H 0.2488 -0.1095 0.1024 0.059 Uiso 1 1 calc GR . . . .
C11A C 0.4219(3) 0.0384(5) 0.3512(2) 0.0199(12) Uani 1 1 d . . . . .
C12A C 0.4589(3) -0.0418(5) 0.3820(2) 0.0224(12) Uani 1 1 d . . . . .
C13A C 0.4924(3) -0.0096(6) 0.4269(2) 0.0296(14) Uani 1 1 d . . . . .
H13A H 0.5169 -0.0646 0.4475 0.035 Uiso 1 1 calc R . . . .
C14A C 0.4902(3) 0.1015(6) 0.4417(2) 0.0306(14) Uani 1 1 d . . . . .
H14A H 0.5130 0.1219 0.4726 0.037 Uiso 1 1 calc R . . . .
C15A C 0.4545(3) 0.1859(5) 0.4117(2) 0.0264(13) Uani 1 1 d . . . . .
C16A C 0.4215(3) 0.1506(5) 0.3669(2) 0.0218(12) Uani 1 1 d . . . . .
H16A H 0.3976 0.2057 0.3461 0.026 Uiso 1 1 calc R . . . .
C17A C 0.4534(3) 0.3093(6) 0.4288(2) 0.0342(16) Uani 1 1 d . . . . .
C18A C 0.5203(4) 0.3573(7) 0.4405(4) 0.058(2) Uani 1 1 d . . . . .
H18D H 0.5467 0.3162 0.4673 0.087 Uiso 1 1 calc GR . . . .
H18E H 0.5191 0.4384 0.4482 0.087 Uiso 1 1 calc GR . . . .
H18F H 0.5383 0.3482 0.4134 0.087 Uiso 1 1 calc GR . . . .
C19A C 0.4270(4) 0.3084(7) 0.4724(3) 0.048(2) Uani 1 1 d . . . . .
H19D H 0.3846 0.2737 0.4646 0.071 Uiso 1 1 calc GR . . . .
H19E H 0.4242 0.3868 0.4832 0.071 Uiso 1 1 calc GR . . . .
H19F H 0.4555 0.2641 0.4973 0.071 Uiso 1 1 calc GR . . . .
C20A C 0.4104(4) 0.3857(6) 0.3927(2) 0.0374(16) Uani 1 1 d . . . . .
H20D H 0.4259 0.3883 0.3643 0.056 Uiso 1 1 calc GR . . . .
H20E H 0.4104 0.4628 0.4055 0.056 Uiso 1 1 calc GR . . . .
H20F H 0.3670 0.3552 0.3850 0.056 Uiso 1 1 calc GR . . . .
C21A C 0.4294(3) -0.2676(5) 0.2945(2) 0.0202(12) Uani 1 1 d . . . . .
C22A C 0.4612(3) -0.3624(5) 0.3182(2) 0.0273(13) Uani 1 1 d . . . . .
H22A H 0.4609 -0.4328 0.3022 0.033 Uiso 1 1 calc R . . . .
C23A C 0.4929(3) -0.3535(6) 0.3647(2) 0.0304(14) Uani 1 1 d . . . . .
H23A H 0.5141 -0.4178 0.3811 0.036 Uiso 1 1 calc R . . . .
C24A C 0.4937(3) -0.2499(6) 0.3875(2) 0.0301(14) Uani 1 1 d . . . . .
H24A H 0.5164 -0.2425 0.4194 0.036 Uiso 1 1 calc R . . . .
C25A C 0.4612(3) -0.1570(5) 0.3637(2) 0.0219(12) Uani 1 1 d . . . . .
C31A C 0.3006(3) 0.0589(5) 0.2341(2) 0.0230(12) Uani 1 1 d . . . . .
H31A H 0.3172 0.0927 0.2085 0.028 Uiso 1 1 calc R . . . .
C32A C 0.3176(3) 0.1194(5) 0.2760(2) 0.0240(13) Uani 1 1 d . . . . .
H32A H 0.3436 0.1891 0.2747 0.029 Uiso 1 1 calc R . . . .
C33A C 0.2726(3) 0.1313(5) 0.3083(2) 0.0284(14) Uani 1 1 d . . . . .
H33C H 0.2282 0.1328 0.2888 0.034 Uiso 1 1 calc R . . . .
H33D H 0.2810 0.2052 0.3249 0.034 Uiso 1 1 calc R . . . .
C34A C 0.2789(3) 0.0348(6) 0.3450(2) 0.0304(14) Uani 1 1 d . . . . .
H34C H 0.3060 0.0619 0.3753 0.036 Uiso 1 1 calc R . . . .
H34D H 0.2363 0.0176 0.3495 0.036 Uiso 1 1 calc R . . . .
C35A C 0.3071(3) -0.0729(5) 0.3311(2) 0.0242(13) Uani 1 1 d . . . . .
H35A H 0.3251 -0.1256 0.3578 0.029 Uiso 1 1 calc R . . . .
C36A C 0.2834(3) -0.1281(6) 0.2881(2) 0.0269(13) Uani 1 1 d . . . . .
H36A H 0.2874 -0.2131 0.2895 0.032 Uiso 1 1 calc R . . . .
C37A C 0.2235(3) -0.0843(6) 0.2533(2) 0.0310(14) Uani 1 1 d . . . . .
H37C H 0.1989 -0.1503 0.2372 0.037 Uiso 1 1 calc R . . . .
H37D H 0.1967 -0.0438 0.2707 0.037 Uiso 1 1 calc R . . . .
C38A C 0.2377(3) -0.0046(6) 0.2168(2) 0.0300(14) Uani 1 1 d . . . . .
H38C H 0.2028 0.0517 0.2077 0.036 Uiso 1 1 calc R . . . .
H38D H 0.2390 -0.0492 0.1886 0.036 Uiso 1 1 calc R . . . .
Cl15 Cl 0.6195(3) 0.2814(5) 0.3584(2) 0.0495(12) Uani 0.6 1 d D U P A 1
Cl16 Cl 0.6159(3) 0.0306(4) 0.3550(2) 0.0984(17) Uani 0.6 1 d D U P A 1
C3S C 0.5799(7) 0.1569(10) 0.3585(7) 0.052(4) Uani 0.6 1 d D U P A 1
H3SA H 0.5650 0.1554 0.3875 0.062 Uiso 0.6 1 calc R . P A 1
H3SB H 0.5415 0.1600 0.3320 0.062 Uiso 0.6 1 calc R . P A 1
Cl13 Cl 0.3015(6) 0.2054(11) 0.1213(4) 0.067(3) Uani 0.2 1 d D U P B 2
Cl14 Cl 0.4025(8) 0.3767(12) 0.1344(6) 0.063(3) Uani 0.2 1 d D U P B 2
C2S C 0.3687(14) 0.264(3) 0.1565(10) 0.053(6) Uani 0.2 1 d D U P B 2
H2SA H 0.4011 0.2030 0.1652 0.063 Uiso 0.2 1 calc R . P B 2
H2SB H 0.3585 0.2896 0.1858 0.063 Uiso 0.2 1 calc R . P B 2
Cl17 Cl 0.6375(6) 0.2563(10) 0.3642(6) 0.083(4) Uani 0.4 1 d D U P C 2
Cl18 Cl 0.6479(4) 0.0403(7) 0.3993(4) 0.101(3) Uani 0.4 1 d D U P C 2
C4S C 0.5988(10) 0.1255(16) 0.3581(9) 0.069(5) Uani 0.4 1 d D U P C 2
H4SA H 0.5563 0.1326 0.3644 0.082 Uiso 0.4 1 calc R . P C 2
H4SB H 0.5938 0.0943 0.3262 0.082 Uiso 0.4 1 calc R . P C 2
Cl11 Cl 0.3838(2) 0.1816(3) 0.14885(11) 0.0895(13) Uani 0.8 1 d D . P D 1
Cl12 Cl 0.34388(16) 0.3828(3) 0.09303(11) 0.0681(8) Uani 0.8 1 d D . P D 1
C1S C 0.3977(6) 0.3256(9) 0.1424(4) 0.045(3) Uani 0.8 1 d D . P D 1
H1SA H 0.4416 0.3362 0.1393 0.054 Uiso 0.8 1 calc R . P D 1
H1SB H 0.3937 0.3671 0.1707 0.054 Uiso 0.8 1 calc R . P D 1
Cl19 Cl 0.6463(3) 0.7324(5) 0.0754(2) 0.1335(19) Uani 0.75 1 d . U P . .
Cl20 Cl 0.6617(2) 0.5169(6) 0.03491(17) 0.1158(16) Uani 0.75 1 d . U P . .
C5S C 0.6928(11) 0.650(2) 0.0501(8) 0.137(6) Uani 0.75 1 d . U P . .
H5SA H 0.7353 0.6425 0.0721 0.164 Uiso 0.75 1 calc R . P . .
H5SB H 0.6984 0.6895 0.0217 0.164 Uiso 0.75 1 calc R . P . .
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'
Hg Hg -4.2923 7.6849 '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_
_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
Cl1 Hg1 Ir1 171.64(4) . . ?
N1 Ir1 Hg1 91.68(13) . . ?
N1 Ir1 C1 77.2(2) . . ?
N1 Ir1 C11 78.1(2) . . ?
N1 Ir1 C31 159.9(2) . . ?
N1 Ir1 C32 161.7(2) . . ?
N1 Ir1 C35 90.2(2) . . ?
N1 Ir1 C36 90.7(2) . . ?
C1 Ir1 Hg1 82.71(14) . . ?
C1 Ir1 C11 150.3(2) . . ?
C1 Ir1 C31 83.7(2) . . ?
C1 Ir1 C32 120.8(2) . . ?
C1 Ir1 C35 117.0(2) . . ?
C1 Ir1 C36 81.2(2) . . ?
C11 Ir1 Hg1 81.74(17) . . ?
C11 Ir1 C31 122.0(3) . . ?
C11 Ir1 C32 85.2(3) . . ?
C11 Ir1 C35 79.3(2) . . ?
C11 Ir1 C36 115.4(2) . . ?
C31 Ir1 Hg1 92.35(15) . . ?
C31 Ir1 C32 37.3(2) . . ?
C31 Ir1 C35 92.6(2) . . ?
C31 Ir1 C36 79.8(2) . . ?
C32 Ir1 Hg1 93.33(17) . . ?
C32 Ir1 C35 79.2(2) . . ?
C32 Ir1 C36 89.6(3) . . ?
C35 Ir1 Hg1 160.14(18) . . ?
C35 Ir1 C36 36.8(2) . . ?
C36 Ir1 Hg1 162.79(18) . . ?
C21 N1 Ir1 119.2(4) . . ?
C25 N1 Ir1 119.5(4) . . ?
C25 N1 C21 121.1(5) . . ?
C2 C1 Ir1 112.6(4) . . ?
C6 C1 Ir1 130.7(4) . . ?
C6 C1 C2 116.7(5) . . ?
C1 C2 C21 115.9(5) . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 C21 122.9(6) . . ?
C4 C3 C2 120.3(6) . . ?
C3 C4 C5 121.0(6) . . ?
C4 C5 C7 120.3(6) . . ?
C6 C5 C4 117.9(5) . . ?
C6 C5 C7 121.8(6) . . ?
C5 C6 C1 122.8(6) . . ?
C5 C7 C8 109.0(6) . . ?
C9 C7 C5 113.1(6) . . ?
C9 C7 C8 108.0(8) . . ?
C9 C7 C10 109.1(7) . . ?
C10 C7 C5 108.1(6) . . ?
C10 C7 C8 109.5(7) . . ?
C12 C11 Ir1 111.4(5) . . ?
C16 C11 Ir1 131.6(6) . . ?
C16 C11 C12 117.0(6) . . ?
C11 C12 C25 117.4(6) . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 C25 122.0(7) . . ?
C14 C13 C12 119.0(8) . . ?
C13 C14 C15 122.1(7) . . ?
C14 C15 C17 119.4(8) . . ?
C16 C15 C14 117.1(8) . . ?
C16 C15 C17 123.5(9) . . ?
C15 C16 C11 124.1(9) . . ?
C15 C17 C20 112.4(8) . . ?
C18 C17 C15 108.8(8) . . ?
C18 C17 C20 108.4(9) . . ?
C19 C17 C15 110.7(8) . . ?
C19 C17 C18 111.5(8) . . ?
C19 C17 C20 105.1(9) . . ?
N1 C21 C2 113.0(5) . . ?
N1 C21 C22 119.3(6) . . ?
C22 C21 C2 127.6(6) . . ?
C23 C22 C21 119.6(7) . . ?
C22 C23 C24 120.2(7) . . ?
C25 C24 C23 119.0(6) . . ?
N1 C25 C12 112.8(6) . . ?
N1 C25 C24 120.7(7) . . ?
C24 C25 C12 126.5(6) . . ?
C32 C31 Ir1 71.9(3) . . ?
C32 C31 C38 122.5(6) . . ?
C38 C31 Ir1 114.0(4) . . ?
C31 C32 Ir1 70.8(3) . . ?
C31 C32 C33 121.2(6) . . ?
C33 C32 Ir1 114.1(4) . . ?
C34 C33 C32 114.6(6) . . ?
C33 C34 C35 114.5(5) . . ?
C34 C35 Ir1 112.8(4) . . ?
C36 C35 Ir1 72.2(3) . . ?
C36 C35 C34 125.0(6) . . ?
C35 C36 Ir1 71.0(3) . . ?
C35 C36 C37 120.4(7) . . ?
C37 C36 Ir1 113.0(4) . . ?
C38 C37 C36 115.2(5) . . ?
C31 C38 C37 114.6(5) . . ?
Cl1A Hg1A Ir1A 174.09(4) . . ?
N1A Ir1A Hg1A 92.90(12) . . ?
N1A Ir1A C1A 77.5(2) . . ?
N1A Ir1A C11A 77.5(2) . . ?
N1A Ir1A C31A 161.3(2) . . ?
N1A Ir1A C32A 160.5(2) . . ?
N1A Ir1A C35A 88.6(2) . . ?
N1A Ir1A C36A 92.8(2) . . ?
C1A Ir1A Hg1A 81.67(15) . . ?
C1A Ir1A C31A 84.9(2) . . ?
C1A Ir1A C32A 121.9(2) . . ?
C1A Ir1A C35A 117.9(2) . . ?
C1A Ir1A C36A 83.1(2) . . ?
C11A Ir1A Hg1A 82.99(15) . . ?
C11A Ir1A C1A 149.8(2) . . ?
C11A Ir1A C31A 121.2(2) . . ?
C11A Ir1A C32A 84.4(2) . . ?
C11A Ir1A C35A 78.0(2) . . ?
C11A Ir1A C36A 114.8(2) . . ?
C31A Ir1A Hg1A 90.70(16) . . ?
C31A Ir1A C35A 94.2(2) . . ?
C31A Ir1A C36A 78.7(2) . . ?
C32A Ir1A Hg1A 92.18(16) . . ?
C32A Ir1A C31A 37.3(2) . . ?
C32A Ir1A C35A 80.4(2) . . ?
C32A Ir1A C36A 88.0(2) . . ?
C35A Ir1A Hg1A 160.13(16) . . ?
C36A Ir1A Hg1A 162.14(17) . . ?
C36A Ir1A C35A 37.0(2) . . ?
C21A N1A Ir1A 118.8(4) . . ?
C25A N1A Ir1A 119.2(4) . . ?
C25A N1A C21A 121.9(5) . . ?
C2A C1A Ir1A 111.8(4) . . ?
C6A C1A Ir1A 131.6(4) . . ?
C6A C1A C2A 116.5(5) . . ?
C1A C2A C21A 116.7(5) . . ?
C3A C2A C1A 120.9(5) . . ?
C3A C2A C21A 122.1(5) . . ?
C4A C3A C2A 120.5(6) . . ?
C3A C4A C5A 120.6(6) . . ?
C4A C5A C6A 118.2(6) . . ?
C4A C5A C7A 122.7(6) . . ?
C6A C5A C7A 119.1(6) . . ?
C1A C6A C5A 123.3(6) . . ?
C5A C7A C8A 111.8(6) . . ?
C5A C7A C9A 110.2(5) . . ?
C9A C7A C8A 108.7(5) . . ?
C10A C7A C5A 109.2(5) . . ?
C10A C7A C8A 107.3(6) . . ?
C10A C7A C9A 109.7(6) . . ?
C12A C11A Ir1A 112.2(4) . . ?
C16A C11A Ir1A 130.1(4) . . ?
C16A C11A C12A 117.6(5) . . ?
C11A C12A C25A 116.5(5) . . ?
C13A C12A C11A 120.6(6) . . ?
C13A C12A C25A 122.9(6) . . ?
C14A C13A C12A 120.4(6) . . ?
C13A C14A C15A 121.2(6) . . ?
C14A C15A C17A 120.2(6) . . ?
C16A C15A C14A 116.8(6) . . ?
C16A C15A C17A 122.9(6) . . ?
C11A C16A C15A 123.3(6) . . ?
C15A C17A C19A 108.0(6) . . ?
C18A C17A C15A 109.3(6) . . ?
C18A C17A C19A 110.7(7) . . ?
C18A C17A C20A 109.0(6) . . ?
C20A C17A C15A 112.5(6) . . ?
C20A C17A C19A 107.3(6) . . ?
N1A C21A C2A 113.6(5) . . ?
N1A C21A C22A 119.2(6) . . ?
C22A C21A C2A 127.0(6) . . ?
C23A C22A C21A 119.8(6) . . ?
C22A C23A C24A 119.5(6) . . ?
C23A C24A C25A 120.0(6) . . ?
N1A C25A C12A 113.6(5) . . ?
N1A C25A C24A 119.4(6) . . ?
C24A C25A C12A 127.0(6) . . ?
C32A C31A Ir1A 70.3(3) . . ?
C32A C31A C38A 124.0(6) . . ?
C38A C31A Ir1A 113.2(4) . . ?
C31A C32A Ir1A 72.5(3) . . ?
C31A C32A C33A 122.0(5) . . ?
C33A C32A Ir1A 113.8(4) . . ?
C32A C33A C34A 114.3(5) . . ?
C35A C34A C33A 113.1(5) . . ?
C34A C35A Ir1A 111.8(4) . . ?
C36A C35A Ir1A 71.5(3) . . ?
C36A C35A C34A 123.5(6) . . ?
C35A C36A Ir1A 71.5(3) . . ?
C35A C36A C37A 120.6(6) . . ?
C37A C36A Ir1A 114.6(4) . . ?
C38A C37A C36A 113.2(5) . . ?
C37A C38A C31A 113.0(5) . . ?
Cl16 C3S Cl15 120.8(9) . . ?
Cl13 C2S Cl14 117.3(17) . . ?
Cl18 C4S Cl17 104.1(12) . . ?
Cl11 C1S Cl12 111.5(6) . . ?
Cl19 C5S Cl20 113.1(14) . . ?
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
Hg1 Ir1 2.5705(3) . ?
Hg1 Cl1 2.4255(13) . ?
Ir1 N1 2.040(5) . ?
Ir1 C1 2.147(6) . ?
Ir1 C11 2.148(6) . ?
Ir1 C31 2.180(6) . ?
Ir1 C32 2.194(6) . ?
Ir1 C35 2.202(6) . ?
Ir1 C36 2.216(6) . ?
N1 C21 1.365(8) . ?
N1 C25 1.355(8) . ?
C1 C2 1.411(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.391(9) . ?
C2 C21 1.462(8) . ?
C3 C4 1.371(9) . ?
C4 C5 1.404(9) . ?
C5 C6 1.393(8) . ?
C5 C7 1.542(8) . ?
C7 C8 1.544(11) . ?
C7 C9 1.521(11) . ?
C7 C10 1.535(10) . ?
C11 C12 1.411(10) . ?
C11 C16 1.394(10) . ?
C12 C13 1.409(9) . ?
C12 C25 1.462(10) . ?
C13 C14 1.383(12) . ?
C14 C15 1.395(14) . ?
C15 C16 1.377(11) . ?
C15 C17 1.542(12) . ?
C17 C18 1.516(11) . ?
C17 C19 1.507(12) . ?
C17 C20 1.554(16) . ?
C21 C22 1.397(9) . ?
C22 C23 1.382(10) . ?
C23 C24 1.387(11) . ?
C24 C25 1.385(10) . ?
C31 C32 1.398(9) . ?
C31 C38 1.512(8) . ?
C32 C33 1.528(9) . ?
C33 C34 1.503(10) . ?
C34 C35 1.512(9) . ?
C35 C36 1.395(9) . ?
C36 C37 1.532(9) . ?
C37 C38 1.518(9) . ?
Hg1A Ir1A 2.5704(3) . ?
Hg1A Cl1A 2.4151(15) . ?
Ir1A N1A 2.051(5) . ?
Ir1A C1A 2.152(6) . ?
Ir1A C11A 2.151(6) . ?
Ir1A C31A 2.193(6) . ?
Ir1A C32A 2.165(6) . ?
Ir1A C35A 2.209(6) . ?
Ir1A C36A 2.209(6) . ?
N1A C21A 1.360(8) . ?
N1A C25A 1.354(8) . ?
C1A C2A 1.417(8) . ?
C1A C6A 1.392(8) . ?
C2A C3A 1.401(8) . ?
C2A C21A 1.447(8) . ?
C3A C4A 1.375(9) . ?
C4A C5A 1.391(9) . ?
C5A C6A 1.403(8) . ?
C5A C7A 1.535(8) . ?
C7A C8A 1.542(9) . ?
C7A C9A 1.535(9) . ?
C7A C10A 1.524(9) . ?
C11A C12A 1.410(8) . ?
C11A C16A 1.396(8) . ?
C12A C13A 1.393(9) . ?
C12A C25A 1.459(9) . ?
C13A C14A 1.379(10) . ?
C14A C15A 1.420(10) . ?
C15A C16A 1.398(8) . ?
C15A C17A 1.535(9) . ?
C17A C18A 1.515(10) . ?
C17A C19A 1.537(10) . ?
C17A C20A 1.519(10) . ?
C21A C22A 1.400(8) . ?
C22A C23A 1.375(9) . ?
C23A C24A 1.387(10) . ?
C24A C25A 1.387(9) . ?
C31A C32A 1.393(8) . ?
C31A C38A 1.526(9) . ?
C32A C33A 1.535(8) . ?
C33A C34A 1.547(9) . ?
C34A C35A 1.506(9) . ?
C35A C36A 1.402(9) . ?
C36A C37A 1.527(9) . ?
C37A C38A 1.515(10) . ?
Cl15 C3S 1.694(11) . ?
Cl16 C3S 1.690(12) . ?
Cl13 C2S 1.707(19) . ?
Cl14 C2S 1.719(19) . ?
Cl17 C4S 1.737(17) . ?
Cl18 C4S 1.719(18) . ?
Cl11 C1S 1.733(10) . ?
Cl12 C1S 1.753(11) . ?
Cl19 C5S 1.70(2) . ?
Cl20 C5S 1.72(2) . ?
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 C21 C2 13.7(6) . . . . ?
Ir1 N1 C21 C22 -170.0(5) . . . . ?
Ir1 N1 C25 C12 -10.1(7) . . . . ?
Ir1 N1 C25 C24 170.5(4) . . . . ?
Ir1 C1 C2 C3 176.3(5) . . . . ?
Ir1 C1 C2 C21 -6.7(6) . . . . ?
Ir1 C1 C6 C5 -176.3(4) . . . . ?
Ir1 C11 C12 C13 178.7(5) . . . . ?
Ir1 C11 C12 C25 -0.1(7) . . . . ?
Ir1 C11 C16 C15 178.9(5) . . . . ?
Ir1 C31 C32 C33 -107.2(6) . . . . ?
Ir1 C31 C38 C37 20.8(8) . . . . ?
Ir1 C32 C33 C34 3.7(9) . . . . ?
Ir1 C35 C36 C37 -106.1(5) . . . . ?
Ir1 C36 C37 C38 1.7(9) . . . . ?
N1 C21 C22 C23 -1.8(10) . . . . ?
C1 C2 C3 C4 1.2(10) . . . . ?
C1 C2 C21 N1 -3.8(7) . . . . ?
C1 C2 C21 C22 -179.8(6) . . . . ?
C2 C1 C6 C5 3.4(8) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C2 C21 C22 C23 173.9(6) . . . . ?
C3 C2 C21 N1 173.1(6) . . . . ?
C3 C2 C21 C22 -2.8(10) . . . . ?
C3 C4 C5 C6 -1.5(9) . . . . ?
C3 C4 C5 C7 178.8(6) . . . . ?
C4 C5 C6 C1 -1.0(9) . . . . ?
C4 C5 C7 C8 -60.8(9) . . . . ?
C4 C5 C7 C9 179.0(7) . . . . ?
C4 C5 C7 C10 58.2(9) . . . . ?
C6 C1 C2 C3 -3.5(8) . . . . ?
C6 C1 C2 C21 173.5(5) . . . . ?
C6 C5 C7 C8 119.5(8) . . . . ?
C6 C5 C7 C9 -0.7(9) . . . . ?
C6 C5 C7 C10 -121.6(7) . . . . ?
C7 C5 C6 C1 178.7(6) . . . . ?
C11 C12 C13 C14 0.8(10) . . . . ?
C11 C12 C25 N1 6.3(8) . . . . ?
C11 C12 C25 C24 -174.4(6) . . . . ?
C12 C11 C16 C15 -1.0(10) . . . . ?
C12 C13 C14 C15 2.2(10) . . . . ?
C13 C12 C25 N1 -172.4(6) . . . . ?
C13 C12 C25 C24 6.9(10) . . . . ?
C13 C14 C15 C16 -4.4(11) . . . . ?
C13 C14 C15 C17 176.8(7) . . . . ?
C14 C15 C16 C11 3.8(11) . . . . ?
C14 C15 C17 C18 71.3(10) . . . . ?
C14 C15 C17 C19 -51.6(11) . . . . ?
C14 C15 C17 C20 -168.7(8) . . . . ?
C16 C11 C12 C13 -1.4(9) . . . . ?
C16 C11 C12 C25 179.9(6) . . . . ?
C16 C15 C17 C18 -107.4(10) . . . . ?
C16 C15 C17 C19 129.7(10) . . . . ?
C16 C15 C17 C20 12.6(11) . . . . ?
C17 C15 C16 C11 -177.5(7) . . . . ?
C21 N1 C25 C12 174.8(5) . . . . ?
C21 N1 C25 C24 -4.6(9) . . . . ?
C21 C2 C3 C4 -175.6(6) . . . . ?
C21 C22 C23 C24 -2.0(10) . . . . ?
C22 C23 C24 C25 2.6(10) . . . . ?
C23 C24 C25 N1 0.7(9) . . . . ?
C23 C24 C25 C12 -178.6(6) . . . . ?
C25 N1 C21 C2 -171.2(5) . . . . ?
C25 N1 C21 C22 5.1(9) . . . . ?
C25 C12 C13 C14 179.5(6) . . . . ?
C31 C32 C33 C34 85.0(9) . . . . ?
C32 C31 C38 C37 -62.4(8) . . . . ?
C32 C33 C34 C35 -18.5(10) . . . . ?
C33 C34 C35 Ir1 24.5(8) . . . . ?
C33 C34 C35 C36 -59.1(9) . . . . ?
C34 C35 C36 Ir1 105.8(6) . . . . ?
C34 C35 C36 C37 -0.3(9) . . . . ?
C35 C36 C37 C38 82.5(9) . . . . ?
C36 C37 C38 C31 -14.6(10) . . . . ?
C38 C31 C32 Ir1 107.4(5) . . . . ?
C38 C31 C32 C33 0.3(9) . . . . ?
Ir1A N1A C21A C2A 12.2(6) . . . . ?
Ir1A N1A C21A C22A -171.7(4) . . . . ?
Ir1A N1A C25A C12A -8.7(6) . . . . ?
Ir1A N1A C25A C24A 172.6(4) . . . . ?
Ir1A C1A C2A C3A -179.3(4) . . . . ?
Ir1A C1A C2A C21A -5.1(6) . . . . ?
Ir1A C1A C6A C5A 178.4(4) . . . . ?
Ir1A C11A C12A C13A -176.9(4) . . . . ?
Ir1A C11A C12A C25A 4.8(6) . . . . ?
Ir1A C11A C16A C15A 176.5(4) . . . . ?
Ir1A C31A C32A C33A -107.6(6) . . . . ?
Ir1A C31A C38A C37A 30.0(6) . . . . ?
Ir1A C32A C33A C34A 5.6(7) . . . . ?
Ir1A C35A C36A C37A -108.2(6) . . . . ?
Ir1A C36A C37A C38A 12.4(7) . . . . ?
N1A C21A C22A C23A -2.4(8) . . . . ?
C1A C2A C3A C4A 0.2(8) . . . . ?
C1A C2A C21A N1A -4.0(7) . . . . ?
C1A C2A C21A C22A -179.8(5) . . . . ?
C2A C1A C6A C5A 2.0(8) . . . . ?
C2A C3A C4A C5A 2.2(9) . . . . ?
C2A C21A C22A C23A 173.2(6) . . . . ?
C3A C2A C21A N1A 170.1(5) . . . . ?
C3A C2A C21A C22A -5.7(9) . . . . ?
C3A C4A C5A C6A -2.4(9) . . . . ?
C3A C4A C5A C7A 178.9(5) . . . . ?
C4A C5A C6A C1A 0.2(9) . . . . ?
C4A C5A C7A C8A -1.0(8) . . . . ?
C4A C5A C7A C9A -122.0(6) . . . . ?
C4A C5A C7A C10A 117.6(7) . . . . ?
C6A C1A C2A C3A -2.2(8) . . . . ?
C6A C1A C2A C21A 172.0(5) . . . . ?
C6A C5A C7A C8A -179.7(5) . . . . ?
C6A C5A C7A C9A 59.3(7) . . . . ?
C6A C5A C7A C10A -61.2(7) . . . . ?
C7A C5A C6A C1A 179.0(5) . . . . ?
C11A C12A C13A C14A -0.5(9) . . . . ?
C11A C12A C25A N1A 2.1(7) . . . . ?
C11A C12A C25A C24A -179.3(6) . . . . ?
C12A C11A C16A C15A -1.6(8) . . . . ?
C12A C13A C14A C15A -0.6(10) . . . . ?
C13A C12A C25A N1A -176.2(5) . . . . ?
C13A C12A C25A C24A 2.4(9) . . . . ?
C13A C14A C15A C16A 0.6(9) . . . . ?
C13A C14A C15A C17A -179.3(6) . . . . ?
C14A C15A C16A C11A 0.5(9) . . . . ?
C14A C15A C17A C18A 61.4(8) . . . . ?
C14A C15A C17A C19A -59.0(8) . . . . ?
C14A C15A C17A C20A -177.3(6) . . . . ?
C16A C11A C12A C13A 1.6(8) . . . . ?
C16A C11A C12A C25A -176.7(5) . . . . ?
C16A C15A C17A C18A -118.5(7) . . . . ?
C16A C15A C17A C19A 121.0(7) . . . . ?
C16A C15A C17A C20A 2.7(9) . . . . ?
C17A C15A C16A C11A -179.5(6) . . . . ?
C21A N1A C25A C12A 174.7(5) . . . . ?
C21A N1A C25A C24A -4.0(8) . . . . ?
C21A C2A C3A C4A -173.7(5) . . . . ?
C21A C22A C23A C24A -0.8(9) . . . . ?
C22A C23A C24A C25A 1.7(9) . . . . ?
C23A C24A C25A N1A 0.7(9) . . . . ?
C23A C24A C25A C12A -177.9(6) . . . . ?
C25A N1A C21A C2A -171.3(5) . . . . ?
C25A N1A C21A C22A 4.9(8) . . . . ?
C25A C12A C13A C14A 177.7(6) . . . . ?
C31A C32A C33A C34A 89.1(7) . . . . ?
C32A C31A C38A C37A -51.2(8) . . . . ?
C32A C33A C34A C35A -22.7(8) . . . . ?
C33A C34A C35A Ir1A 28.7(7) . . . . ?
C33A C34A C35A C36A -53.0(8) . . . . ?
C34A C35A C36A Ir1A 104.4(6) . . . . ?
C34A C35A C36A C37A -3.8(9) . . . . ?
C35A C36A C37A C38A 94.7(7) . . . . ?
C36A C37A C38A C31A -27.3(8) . . . . ?
C38A C31A C32A Ir1A 105.3(6) . . . . ?
C38A C31A C32A C33A -2.3(9) . . . . ?
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 0.169 0.313 0.032 193.6 43.6 ?
2 -0.169 0.687 0.968 193.6 37.4 ?
3 0.331 0.813 0.468 193.6 37.5 ?
4 0.669 0.187 0.532 193.6 43.5 ?
