#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:34:17 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704863.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_7704863
loop_
_publ_author_name
'Melis, Diana R.'
'Barnett, Christopher B.'
'Wiesner, Lubbe'
'Nordlander, Ebbe'
'Smith, Gregory S.'
_publ_section_title
;
 Quinoline-triazole half-sandwich iridium(III) complexes: synthesis,
 antiplasmodial activity and preliminary transfer hydrogenation studies.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11543
_journal_page_last               11555
_journal_paper_doi               10.1039/d0dt01935f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C27 H26 Cl3 Ir N4'
_chemical_formula_weight         705.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-05-13 deposited with the CCDC.	2020-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.9369(5)
_cell_length_b                   22.7369(14)
_cell_length_c                   28.4099(16)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.867
_cell_volume                     5126.9(5)
_computing_cell_refinement
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_collection
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            141355
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.433
_diffrn_reflns_theta_min         1.434
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.546
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.896
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0131P)²+7.1001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4775
_reflns_number_total             6441
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01935f2.cif
_cod_data_source_block           DM60
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704862--7704863.cif.
;
_cod_database_code               7704863
_shelx_shelxl_version_number     2018/3
_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_min   0.635
_shelx_estimated_absorpt_t_max   0.698
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, 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 0.30172(2) 0.76255(2) 0.86420(2) 0.01713(4) Uani 1 1 d . . . . .
Cl1 Cl 0.46424(13) 0.83332(4) 0.90855(3) 0.0312(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54924(11) 0.75270(4) 0.81662(3) 0.0275(2) Uani 1 1 d . . . . .
Cl3 Cl -0.03840(17) 0.94308(5) 0.95529(4) 0.0495(3) Uani 1 1 d . . . . .
N1 N 0.2277(4) 0.83372(12) 0.81833(10) 0.0190(6) Uani 1 1 d . . . . .
N2 N 0.1118(4) 0.96702(13) 0.72035(10) 0.0235(7) Uani 1 1 d . . . . .
N3 N 0.1578(4) 1.02380(14) 0.72953(11) 0.0296(8) Uani 1 1 d . . . . .
N4 N 0.1305(5) 1.05382(14) 0.69135(11) 0.0312(8) Uani 1 1 d . . . . .
C1 C 0.1040(5) 0.88985(17) 0.88147(12) 0.0252(8) Uani 1 1 d . . . . .
H1 H 0.135393 0.860011 0.903167 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0173(5) 0.93796(18) 0.89648(13) 0.0292(9) Uani 1 1 d . . . . .
C3 C -0.0274(5) 0.98344(17) 0.86597(14) 0.0303(9) Uani 1 1 d . . . . .
H3 H -0.087232 1.016626 0.877506 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0152(5) 0.98011(16) 0.81946(14) 0.0265(9) Uani 1 1 d . . . . .
H4 H -0.014128 1.011266 0.798737 0.032 Uiso 1 1 calc R U . . .
C5 C 0.1448(5) 0.92208(15) 0.75360(13) 0.0212(8) Uani 1 1 d . . . . .
C6 C 0.2155(5) 0.87066(15) 0.73929(12) 0.0222(8) Uani 1 1 d . . . . .
H6 H 0.238497 0.864020 0.706904 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2541(5) 0.82770(15) 0.77273(12) 0.0210(8) Uani 1 1 d . . . . .
H7 H 0.302293 0.791900 0.761976 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1470(4) 0.88459(15) 0.83347(12) 0.0196(8) Uani 1 1 d . . . . .
C9 C 0.1032(5) 0.93015(15) 0.80190(12) 0.0194(7) Uani 1 1 d . . . . .
C10 C 0.0544(5) 0.96180(17) 0.67537(12) 0.0237(8) Uani 1 1 d . . . . .
H10 H 0.015474 0.927235 0.660052 0.028 Uiso 1 1 calc R U . . .
C11 C 0.0653(5) 1.01716(16) 0.65718(13) 0.0240(8) Uani 1 1 d . . . . .
C12 C 0.0237(5) 1.03988(17) 0.61008(13) 0.0269(9) Uani 1 1 d . . . . .
C13 C 0.0998(5) 1.09059(17) 0.59320(14) 0.0303(9) Uani 1 1 d . . . . .
H13 H 0.177459 1.111326 0.612485 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0636(6) 1.11119(19) 0.54861(15) 0.0392(11) Uani 1 1 d . . . . .
H14 H 0.117754 1.145589 0.537127 0.047 Uiso 1 1 calc R U . . .
C15 C -0.0518(6) 1.0816(2) 0.52061(15) 0.0404(12) Uani 1 1 d . . . . .
H15 H -0.077821 1.095879 0.490032 0.048 Uiso 1 1 calc R U . . .
C16 C -0.1284(6) 1.0315(2) 0.53738(15) 0.0434(12) Uani 1 1 d . . . . .
H16 H -0.208024 1.011329 0.518310 0.052 Uiso 1 1 calc R U . . .
C17 C -0.0905(5) 1.01017(18) 0.58167(14) 0.0343(10) Uani 1 1 d . . . . .
H17 H -0.142608 0.975175 0.592709 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0939(5) 0.70457(16) 0.84931(11) 0.0219(8) Uani 1 1 d . . . . .
C19 C 0.0595(5) 0.73562(16) 0.89299(11) 0.0199(7) Uani 1 1 d . . . . .
C20 C 0.1909(5) 0.72126(16) 0.92509(11) 0.0223(8) Uani 1 1 d . . . . .
C21 C 0.3072(5) 0.68184(15) 0.90243(13) 0.0236(8) Uani 1 1 d . . . . .
C22 C 0.2429(5) 0.67061(16) 0.85570(13) 0.0245(8) Uani 1 1 d . . . . .
C23 C -0.0164(5) 0.70528(19) 0.80670(12) 0.0305(9) Uani 1 1 d . . . . .
H23A H 0.053539 0.702399 0.778361 0.046 Uiso 1 1 calc R U . . .
H23B H -0.080745 0.742052 0.805904 0.046 Uiso 1 1 calc R U . . .
H23C H -0.094258 0.671869 0.807878 0.046 Uiso 1 1 calc R U . . .
C24 C -0.0978(5) 0.76913(18) 0.90319(14) 0.0318(9) Uani 1 1 d . . . . .
H24A H -0.189690 0.741546 0.909835 0.048 Uiso 1 1 calc R U . . .
H24B H -0.127413 0.793309 0.875861 0.048 Uiso 1 1 calc R U . . .
H24C H -0.079773 0.794549 0.930588 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2063(5) 0.7433(2) 0.97471(12) 0.0365(10) Uani 1 1 d . . . . .
H25A H 0.325710 0.746570 0.983121 0.055 Uiso 1 1 calc R U . . .
H25B H 0.150694 0.715640 0.996147 0.055 Uiso 1 1 calc R U . . .
H25C H 0.152665 0.781948 0.977262 0.055 Uiso 1 1 calc R U . . .
C26 C 0.4583(5) 0.6531(2) 0.92427(17) 0.0428(12) Uani 1 1 d . . . . .
H26A H 0.501459 0.678051 0.949703 0.064 Uiso 1 1 calc R U . . .
H26B H 0.545902 0.647908 0.900338 0.064 Uiso 1 1 calc R U . . .
H26C H 0.426143 0.614704 0.937047 0.064 Uiso 1 1 calc R U . . .
C27 C 0.3173(6) 0.62894(18) 0.82072(15) 0.0398(11) Uani 1 1 d . . . . .
H27A H 0.278331 0.588929 0.827491 0.060 Uiso 1 1 calc R U . . .
H27B H 0.440516 0.630337 0.822815 0.060 Uiso 1 1 calc R U . . .
H27C H 0.281938 0.640229 0.788936 0.060 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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 '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
C21 Ir1 C18 65.73(14) . . ?
C21 Ir1 C22 39.38(14) . . ?
C18 Ir1 C22 38.61(14) . . ?
C21 Ir1 C20 39.19(14) . . ?
C18 Ir1 C20 65.08(13) . . ?
C22 Ir1 C20 65.12(13) . . ?
C21 Ir1 N1 163.29(13) . . ?
C18 Ir1 N1 97.57(12) . . ?
C22 Ir1 N1 126.89(13) . . ?
C20 Ir1 N1 134.41(13) . . ?
C21 Ir1 C19 65.46(14) . . ?
C18 Ir1 C19 39.22(12) . . ?
C22 Ir1 C19 65.06(14) . . ?
C20 Ir1 C19 38.36(13) . . ?
N1 Ir1 C19 101.38(12) . . ?
C21 Ir1 Cl2 100.97(11) . . ?
C18 Ir1 Cl2 117.40(10) . . ?
C22 Ir1 Cl2 91.35(10) . . ?
C20 Ir1 Cl2 138.31(11) . . ?
N1 Ir1 Cl2 87.28(8) . . ?
C19 Ir1 Cl2 155.51(10) . . ?
C21 Ir1 Cl1 107.25(10) . . ?
C18 Ir1 Cl1 156.75(9) . . ?
C22 Ir1 Cl1 145.06(11) . . ?
C20 Ir1 Cl1 95.12(10) . . ?
N1 Ir1 Cl1 87.75(8) . . ?
C19 Ir1 Cl1 117.56(9) . . ?
Cl2 Ir1 Cl1 85.33(3) . . ?
C7 N1 C8 117.6(3) . . ?
C7 N1 Ir1 118.1(2) . . ?
C8 N1 Ir1 124.2(2) . . ?
C10 N2 N3 110.5(3) . . ?
C10 N2 C5 128.7(3) . . ?
N3 N2 C5 120.3(3) . . ?
N4 N3 N2 107.0(3) . . ?
N3 N4 C11 109.4(3) . . ?
C2 C1 C8 119.6(4) . . ?
C2 C1 H1 120.2 . . ?
C8 C1 H1 120.2 . . ?
C1 C2 C3 122.0(4) . . ?
C1 C2 Cl3 119.0(3) . . ?
C3 C2 Cl3 119.0(3) . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C9 120.3(4) . . ?
C3 C4 H4 119.9 . . ?
C9 C4 H4 119.9 . . ?
C6 C5 N2 119.8(3) . . ?
C6 C5 C9 119.7(3) . . ?
N2 C5 C9 120.5(3) . . ?
C5 C6 C7 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
N1 C7 C6 124.1(3) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N1 C8 C1 118.7(3) . . ?
N1 C8 C9 121.8(3) . . ?
C1 C8 C9 119.5(3) . . ?
C8 C9 C5 117.4(3) . . ?
C8 C9 C4 118.9(3) . . ?
C5 C9 C4 123.7(3) . . ?
N2 C10 C11 104.7(3) . . ?
N2 C10 H10 127.6 . . ?
C11 C10 H10 127.6 . . ?
C10 C11 N4 108.3(3) . . ?
C10 C11 C12 130.9(4) . . ?
N4 C11 C12 120.8(3) . . ?
C13 C12 C17 119.2(4) . . ?
C13 C12 C11 120.6(4) . . ?
C17 C12 C11 120.3(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C12 120.1(4) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C22 C18 C19 108.1(3) . . ?
C22 C18 C23 126.6(3) . . ?
C19 C18 C23 125.2(3) . . ?
C22 C18 Ir1 70.8(2) . . ?
C19 C18 Ir1 71.3(2) . . ?
C23 C18 Ir1 127.0(3) . . ?
C20 C19 C18 107.3(3) . . ?
C20 C19 C24 127.3(3) . . ?
C18 C19 C24 124.8(3) . . ?
C20 C19 Ir1 70.0(2) . . ?
C18 C19 Ir1 69.5(2) . . ?
C24 C19 Ir1 132.0(3) . . ?
C19 C20 C21 109.0(3) . . ?
C19 C20 C25 125.8(3) . . ?
C21 C20 C25 125.2(3) . . ?
C19 C20 Ir1 71.65(19) . . ?
C21 C20 Ir1 69.55(19) . . ?
C25 C20 Ir1 125.1(3) . . ?
C20 C21 C22 107.2(3) . . ?
C20 C21 C26 126.8(3) . . ?
C22 C21 C26 125.8(4) . . ?
C20 C21 Ir1 71.26(19) . . ?
C22 C21 Ir1 71.1(2) . . ?
C26 C21 Ir1 127.0(3) . . ?
C18 C22 C21 108.3(3) . . ?
C18 C22 C27 126.0(4) . . ?
C21 C22 C27 125.7(4) . . ?
C18 C22 Ir1 70.6(2) . . ?
C21 C22 Ir1 69.5(2) . . ?
C27 C22 Ir1 127.1(3) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C21 2.133(3) . ?
Ir1 C18 2.154(4) . ?
Ir1 C22 2.155(4) . ?
Ir1 C20 2.156(3) . ?
Ir1 N1 2.159(3) . ?
Ir1 C19 2.177(4) . ?
Ir1 Cl2 2.3951(9) . ?
Ir1 Cl1 2.4167(9) . ?
Cl3 C2 1.732(4) . ?
N1 C7 1.319(4) . ?
N1 C8 1.391(4) . ?
N2 C10 1.362(4) . ?
N2 N3 1.367(4) . ?
N2 C5 1.416(4) . ?
N3 N4 1.300(4) . ?
N4 C11 1.380(5) . ?
C1 C2 1.361(5) . ?
C1 C8 1.411(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(5) . ?
C3 C4 1.366(5) . ?
C3 H3 0.9500 . ?
C4 C9 1.424(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.359(5) . ?
C5 C9 1.423(5) . ?
C6 C7 1.397(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.413(5) . ?
C10 C11 1.364(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.472(5) . ?
C12 C13 1.387(5) . ?
C12 C17 1.389(6) . ?
C13 C14 1.381(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C22 1.425(5) . ?
C18 C19 1.454(5) . ?
C18 C23 1.494(5) . ?
C19 C20 1.424(5) . ?
C19 C24 1.491(5) . ?
C20 C21 1.438(5) . ?
C20 C25 1.501(5) . ?
C21 C22 1.445(5) . ?
C21 C26 1.499(5) . ?
C22 C27 1.494(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C10 N2 N3 N4 -0.1(4) . . . . ?
C5 N2 N3 N4 172.8(3) . . . . ?
N2 N3 N4 C11 0.5(4) . . . . ?
C8 C1 C2 C3 -1.7(6) . . . . ?
C8 C1 C2 Cl3 178.7(3) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
Cl3 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 C9 0.7(6) . . . . ?
C10 N2 C5 C6 38.7(6) . . . . ?
N3 N2 C5 C6 -132.7(4) . . . . ?
C10 N2 C5 C9 -140.8(4) . . . . ?
N3 N2 C5 C9 47.8(5) . . . . ?
N2 C5 C6 C7 177.2(3) . . . . ?
C9 C5 C6 C7 -3.2(6) . . . . ?
C8 N1 C7 C6 4.2(5) . . . . ?
Ir1 N1 C7 C6 -178.7(3) . . . . ?
C5 C6 C7 N1 -0.7(6) . . . . ?
C7 N1 C8 C1 174.5(3) . . . . ?
Ir1 N1 C8 C1 -2.5(5) . . . . ?
C7 N1 C8 C9 -3.8(5) . . . . ?
Ir1 N1 C8 C9 179.2(3) . . . . ?
C2 C1 C8 N1 -176.7(4) . . . . ?
C2 C1 C8 C9 1.7(6) . . . . ?
N1 C8 C9 C5 0.1(5) . . . . ?
C1 C8 C9 C5 -178.2(3) . . . . ?
N1 C8 C9 C4 177.7(3) . . . . ?
C1 C8 C9 C4 -0.6(5) . . . . ?
C6 C5 C9 C8 3.4(5) . . . . ?
N2 C5 C9 C8 -177.1(3) . . . . ?
C6 C5 C9 C4 -174.1(4) . . . . ?
N2 C5 C9 C4 5.4(6) . . . . ?
C3 C4 C9 C8 -0.6(6) . . . . ?
C3 C4 C9 C5 176.8(4) . . . . ?
N3 N2 C10 C11 -0.4(4) . . . . ?
C5 N2 C10 C11 -172.5(4) . . . . ?
N2 C10 C11 N4 0.7(4) . . . . ?
N2 C10 C11 C12 179.3(4) . . . . ?
N3 N4 C11 C10 -0.8(5) . . . . ?
N3 N4 C11 C12 -179.6(3) . . . . ?
C10 C11 C12 C13 -155.7(4) . . . . ?
N4 C11 C12 C13 22.8(6) . . . . ?
C10 C11 C12 C17 23.3(6) . . . . ?
N4 C11 C12 C17 -158.2(4) . . . . ?
C17 C12 C13 C14 -0.4(6) . . . . ?
C11 C12 C13 C14 178.6(4) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C13 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C15 C16 C17 C12 1.1(7) . . . . ?
C13 C12 C17 C16 -0.6(6) . . . . ?
C11 C12 C17 C16 -179.6(4) . . . . ?
C22 C18 C19 C20 1.5(4) . . . . ?
C23 C18 C19 C20 177.4(3) . . . . ?
Ir1 C18 C19 C20 -60.1(2) . . . . ?
C22 C18 C19 C24 -170.9(3) . . . . ?
C23 C18 C19 C24 5.0(6) . . . . ?
Ir1 C18 C19 C24 127.6(4) . . . . ?
C22 C18 C19 Ir1 61.5(3) . . . . ?
C23 C18 C19 Ir1 -122.5(4) . . . . ?
C18 C19 C20 C21 0.0(4) . . . . ?
C24 C19 C20 C21 172.2(4) . . . . ?
Ir1 C19 C20 C21 -59.7(2) . . . . ?
C18 C19 C20 C25 -179.7(3) . . . . ?
C24 C19 C20 C25 -7.6(6) . . . . ?
Ir1 C19 C20 C25 120.5(4) . . . . ?
C18 C19 C20 Ir1 59.7(2) . . . . ?
C24 C19 C20 Ir1 -128.1(4) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C25 C20 C21 C22 178.3(3) . . . . ?
Ir1 C20 C21 C22 -62.5(2) . . . . ?
C19 C20 C21 C26 -176.3(4) . . . . ?
C25 C20 C21 C26 3.4(6) . . . . ?
Ir1 C20 C21 C26 122.6(4) . . . . ?
C19 C20 C21 Ir1 61.0(2) . . . . ?
C25 C20 C21 Ir1 -119.2(4) . . . . ?
C19 C18 C22 C21 -2.4(4) . . . . ?
C23 C18 C22 C21 -178.3(3) . . . . ?
Ir1 C18 C22 C21 59.5(2) . . . . ?
C19 C18 C22 C27 175.7(3) . . . . ?
C23 C18 C22 C27 -0.1(6) . . . . ?
Ir1 C18 C22 C27 -122.4(4) . . . . ?
C19 C18 C22 Ir1 -61.9(2) . . . . ?
C23 C18 C22 Ir1 122.3(4) . . . . ?
C20 C21 C22 C18 2.4(4) . . . . ?
C26 C21 C22 C18 177.3(4) . . . . ?
Ir1 C21 C22 C18 -60.2(3) . . . . ?
C20 C21 C22 C27 -175.8(4) . . . . ?
C26 C21 C22 C27 -0.8(6) . . . . ?
Ir1 C21 C22 C27 121.7(4) . . . . ?
C20 C21 C22 Ir1 62.6(2) . . . . ?
C26 C21 C22 Ir1 -122.5(4) . . . . ?
