#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:43:12 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705154.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_7705154
loop_
_publ_author_name
'Abdolla, Noreldin S. Y.'
'Davies, David L.'
'Lowe, Mark P.'
'Singh, Kuldip'
_publ_section_title
;
 Bis-cyclometallated Ir(III) complexes containing
 2-(1H-pyrazol-3-yl)pyridine ligands; influence of substituents and
 cyclometallating ligands on response to changes in pH.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12025
_journal_page_last               12036
_journal_paper_doi               10.1039/d0dt02434a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '4(C36 H26 Ir N5), 7(C H2 Cl2)'
_chemical_formula_sum            'C151 H118 Cl14 Ir4 N20'
_chemical_formula_weight         3477.75
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.262(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   15.196(3)
_cell_length_b                   10.3751(19)
_cell_length_c                   21.860(4)
_cell_measurement_reflns_used    667
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.425
_cell_measurement_theta_min      2.387
_cell_volume                     3401.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1505
_diffrn_reflns_av_sigmaI/netI    0.1751
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25993
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    4.236
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 4669 reflections(SADABS);Rint 0.0947 before
correction and 0.0619 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.056
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0589
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0172P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                4019
_reflns_number_total             6688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02434a2.cif
_cod_data_source_block           15010
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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 

 Adding full bibliography for 7705149--7705156.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7705154
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.38363(3) 0.79889(4) 0.106037(19) 0.02067(11) Uani 1 1 d . . .
N1 N 0.3127(5) 0.8821(8) 0.1661(4) 0.023(2) Uani 1 1 d . . .
N2 N 0.4687(5) 0.7175(8) 0.0544(4) 0.0225(19) Uani 1 1 d . . .
N3 N 0.2848(5) 0.6669(7) 0.0706(4) 0.021(2) Uani 1 1 d . . .
N4 N 0.2650(5) 0.5447(7) 0.0883(4) 0.0188(19) Uani 1 1 d . . .
N5 N 0.3049(5) 0.8988(8) 0.0303(3) 0.024(2) Uani 1 1 d . . .
C1 C 0.2346(7) 0.8407(9) 0.1791(5) 0.029(3) Uani 1 1 d . . .
H1 H 0.2053 0.7724 0.1550 0.035 Uiso 1 1 calc R . .
C2 C 0.1941(7) 0.8924(10) 0.2259(5) 0.031(3) Uani 1 1 d . . .
H2 H 0.1378 0.8618 0.2330 0.037 Uiso 1 1 calc R . .
C3 C 0.2385(7) 0.9918(10) 0.2627(5) 0.034(3) Uani 1 1 d . . .
H3 H 0.2137 1.0278 0.2960 0.040 Uiso 1 1 calc R . .
C4 C 0.3167(7) 1.0339(11) 0.2493(5) 0.035(3) Uani 1 1 d . . .
H4 H 0.3476 1.1002 0.2739 0.042 Uiso 1 1 calc R . .
C5 C 0.3534(7) 0.9830(9) 0.2005(5) 0.026(3) Uani 1 1 d . . .
C6 C 0.4373(7) 1.0227(10) 0.1816(5) 0.027(3) Uani 1 1 d . . .
C7 C 0.4869(7) 1.1304(10) 0.2064(5) 0.036(3) Uani 1 1 d . . .
H7 H 0.4647 1.1836 0.2358 0.043 Uiso 1 1 calc R . .
C8 C 0.5670(7) 1.1590(10) 0.1883(5) 0.038(3) Uani 1 1 d . . .
H8 H 0.6014 1.2297 0.2065 0.045 Uiso 1 1 calc R . .
C9 C 0.5985(7) 1.0828(11) 0.1423(5) 0.039(3) Uani 1 1 d . . .
H9 H 0.6535 1.1027 0.1291 0.047 Uiso 1 1 calc R . .
C10 C 0.5479(7) 0.9790(10) 0.1170(5) 0.027(3) Uani 1 1 d . . .
H10 H 0.5685 0.9299 0.0855 0.032 Uiso 1 1 calc R . .
C11 C 0.4686(6) 0.9439(9) 0.1359(5) 0.026(3) Uani 1 1 d . . .
C12 C 0.4737(7) 0.7432(9) -0.0054(4) 0.026(3) Uani 1 1 d . . .
H12 H 0.4319 0.8019 -0.0271 0.031 Uiso 1 1 calc R . .
C13 C 0.5350(7) 0.6898(11) -0.0361(5) 0.037(3) Uani 1 1 d . . .
H13 H 0.5342 0.7089 -0.0787 0.044 Uiso 1 1 calc R . .
C14 C 0.5972(7) 0.6097(10) -0.0064(5) 0.033(3) Uani 1 1 d . . .
H14 H 0.6417 0.5744 -0.0274 0.040 Uiso 1 1 calc R . .
C15 C 0.5959(7) 0.5795(10) 0.0544(5) 0.040(3) Uani 1 1 d . . .
H15 H 0.6388 0.5217 0.0757 0.048 Uiso 1 1 calc R . .
C16 C 0.5296(7) 0.6356(9) 0.0856(5) 0.023(2) Uani 1 1 d . . .
C17 C 0.5208(7) 0.6121(10) 0.1512(5) 0.028(3) Uani 1 1 d . . .
C18 C 0.5754(7) 0.5311(10) 0.1913(6) 0.038(3) Uani 1 1 d . . .
H18 H 0.6215 0.4845 0.1765 0.045 Uiso 1 1 calc R . .
C19 C 0.5639(8) 0.5172(10) 0.2516(6) 0.042(3) Uani 1 1 d . . .
H19 H 0.5990 0.4573 0.2779 0.050 Uiso 1 1 calc R . .
C20 C 0.5003(7) 0.5919(12) 0.2739(5) 0.041(3) Uani 1 1 d . . .
H20 H 0.4932 0.5868 0.3162 0.049 Uiso 1 1 calc R . .
C21 C 0.4465(6) 0.6749(9) 0.2335(5) 0.028(3) Uani 1 1 d . . .
H21 H 0.4028 0.7243 0.2495 0.034 Uiso 1 1 calc R . .
C22 C 0.4533(6) 0.6893(10) 0.1719(4) 0.023(2) Uani 1 1 d . . .
C23 C 0.2253(6) 0.7003(11) 0.0209(4) 0.026(2) Uani 1 1 d . . .
C24 C 0.1645(7) 0.5996(10) 0.0043(5) 0.036(3) Uani 1 1 d . . .
H24 H 0.1157 0.5962 -0.0288 0.044 Uiso 1 1 calc R . .
C25 C 0.1933(7) 0.5075(10) 0.0479(5) 0.027(3) Uani 1 1 d . . .
C26 C 0.2353(7) 0.8313(10) -0.0014(4) 0.025(3) Uani 1 1 d . . .
C27 C 0.1783(7) 0.8869(10) -0.0513(5) 0.032(3) Uani 1 1 d . . .
H27 H 0.1312 0.8378 -0.0740 0.039 Uiso 1 1 calc R . .
C28 C 0.1914(8) 1.0140(11) -0.0672(5) 0.038(3) Uani 1 1 d . . .
H28 H 0.1532 1.0541 -0.1004 0.046 Uiso 1 1 calc R . .
C29 C 0.2608(7) 1.0799(11) -0.0338(5) 0.032(3) Uani 1 1 d . . .
H29 H 0.2720 1.1666 -0.0444 0.039 Uiso 1 1 calc R . .
C30 C 0.3137(7) 1.0230(10) 0.0142(5) 0.026(3) Uani 1 1 d . . .
H30 H 0.3594 1.0730 0.0378 0.031 Uiso 1 1 calc R . .
C31 C 0.1552(7) 0.3756(10) 0.0524(5) 0.030(3) Uani 1 1 d . . .
C32 C 0.1963(7) 0.2892(11) 0.0981(5) 0.039(3) Uani 1 1 d . . .
H32 H 0.2478 0.3148 0.1260 0.047 Uiso 1 1 calc R . .
C33 C 0.1611(8) 0.1666(10) 0.1022(5) 0.042(3) Uani 1 1 d . . .
H33 H 0.1891 0.1085 0.1329 0.050 Uiso 1 1 calc R . .
C34 C 0.0862(8) 0.1280(10) 0.0624(6) 0.041(3) Uani 1 1 d . . .
H34 H 0.0635 0.0432 0.0648 0.049 Uiso 1 1 calc R . .
C35 C 0.0452(7) 0.2123(12) 0.0198(6) 0.053(3) Uani 1 1 d . . .
H35 H -0.0072 0.1867 -0.0073 0.063 Uiso 1 1 calc R . .
C36 C 0.0786(8) 0.3347(10) 0.0154(6) 0.047(3) Uani 1 1 d . . .
H36 H 0.0477 0.3927 -0.0141 0.057 Uiso 1 1 calc R . .
C37 C 0.6650(8) 0.8365(12) 0.2499(5) 0.063(4) Uani 1 1 d . . .
H37A H 0.6448 0.9253 0.2388 0.075 Uiso 1 1 calc R . .
H37B H 0.6119 0.7799 0.2439 0.075 Uiso 1 1 calc R . .
Cl1 Cl 0.7131(2) 0.8330(3) 0.32709(16) 0.0657(11) Uani 1 1 d . . .
Cl2 Cl 0.7391(2) 0.7856(4) 0.19903(16) 0.0730(11) Uani 1 1 d . . .
C38 C 0.5814(13) 0.1017(19) 0.3580(11) 0.102(8) Uani 0.75 1 d P . .
H38A H 0.6099 0.0993 0.3204 0.122 Uiso 0.75 1 calc PR . .
H38B H 0.6288 0.0965 0.3948 0.122 Uiso 0.75 1 calc PR . .
Cl3 Cl 0.5053(4) -0.0310(6) 0.3577(3) 0.0909(19) Uani 0.75 1 d P . .
Cl4 Cl 0.5189(4) 0.2489(5) 0.3600(2) 0.096(2) Uani 0.75 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ir Ir -1.4442 7.9887 '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'
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
C22 Ir1 C11 87.4(4) . . ?
C22 Ir1 N1 92.9(4) . . ?
C11 Ir1 N1 81.5(4) . . ?
C22 Ir1 N2 81.6(4) . . ?
C11 Ir1 N2 93.3(4) . . ?
N1 Ir1 N2 172.6(3) . . ?
C22 Ir1 N3 99.2(3) . . ?
C11 Ir1 N3 172.9(4) . . ?
N1 Ir1 N3 95.4(3) . . ?
N2 Ir1 N3 90.3(3) . . ?
C22 Ir1 N5 174.2(4) . . ?
C11 Ir1 N5 97.9(4) . . ?
N1 Ir1 N5 90.3(3) . . ?
N2 Ir1 N5 95.6(3) . . ?
N3 Ir1 N5 75.6(3) . . ?
C1 N1 C5 117.7(8) . . ?
C1 N1 Ir1 125.9(7) . . ?
C5 N1 Ir1 116.1(6) . . ?
C12 N2 C16 118.1(8) . . ?
C12 N2 Ir1 126.6(7) . . ?
C16 N2 Ir1 115.1(6) . . ?
C23 N3 N4 108.5(8) . . ?
C23 N3 Ir1 118.8(7) . . ?
N4 N3 Ir1 132.7(6) . . ?
C25 N4 N3 105.7(8) . . ?
C30 N5 C26 117.4(9) . . ?
C30 N5 Ir1 126.6(7) . . ?
C26 N5 Ir1 115.8(6) . . ?
N1 C1 C2 123.3(10) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.5(10) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 118.2(10) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 121.6(11) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 120.6(10) . . ?
N1 C5 C6 113.3(8) . . ?
C4 C5 C6 126.1(10) . . ?
C7 C6 C11 120.4(9) . . ?
C7 C6 C5 123.5(10) . . ?
C11 C6 C5 116.1(9) . . ?
C8 C7 C6 120.4(10) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.9(10) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.1(10) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C11 C10 C9 122.7(10) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C6 117.4(9) . . ?
C10 C11 Ir1 129.9(8) . . ?
C6 C11 Ir1 112.6(7) . . ?
N2 C12 C13 123.4(10) . . ?
N2 C12 H12 118.3 . . ?
C13 C12 H12 118.3 . . ?
C14 C13 C12 120.1(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.4(10) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 119.5(10) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N2 C16 C15 119.4(9) . . ?
N2 C16 C17 115.4(9) . . ?
C15 C16 C17 125.1(10) . . ?
C18 C17 C22 121.6(10) . . ?
C18 C17 C16 125.0(10) . . ?
C22 C17 C16 113.3(9) . . ?
C19 C18 C17 121.2(10) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.0(10) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 123.9(10) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
C21 C22 C17 114.8(9) . . ?
C21 C22 Ir1 130.8(8) . . ?
C17 C22 Ir1 114.4(7) . . ?
N3 C23 C24 110.3(9) . . ?
N3 C23 C26 114.7(9) . . ?
C24 C23 C26 135.0(9) . . ?
C25 C24 C23 102.5(10) . . ?
C25 C24 H24 128.8 . . ?
C23 C24 H24 128.8 . . ?
N4 C25 C24 113.0(10) . . ?
N4 C25 C31 120.1(9) . . ?
C24 C25 C31 126.9(10) . . ?
N5 C26 C27 121.0(9) . . ?
N5 C26 C23 115.1(9) . . ?
C27 C26 C23 123.9(10) . . ?
C28 C27 C26 119.4(10) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C29 C28 C27 118.2(11) . . ?
C29 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
C30 C29 C28 120.5(11) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N5 C30 C29 123.4(10) . . ?
N5 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C36 C31 C32 117.2(10) . . ?
C36 C31 C25 123.0(10) . . ?
C32 C31 C25 119.7(10) . . ?
C33 C32 C31 119.8(11) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.9(11) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.3(11) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.6(11) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 122.1(11) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
Cl1 C37 Cl2 113.1(7) . . ?
Cl1 C37 H37A 109.0 . . ?
Cl2 C37 H37A 109.0 . . ?
Cl1 C37 H37B 109.0 . . ?
Cl2 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
Cl3 C38 Cl4 107.9(11) . . ?
Cl3 C38 H38A 110.1 . . ?
Cl4 C38 H38A 110.1 . . ?
Cl3 C38 H38B 110.1 . . ?
Cl4 C38 H38B 110.1 . . ?
H38A C38 H38B 108.4 . . ?
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 C22 1.999(9) . ?
Ir1 C11 2.021(10) . ?
Ir1 N1 2.022(7) . ?
Ir1 N2 2.033(7) . ?
Ir1 N3 2.088(7) . ?
Ir1 N5 2.147(8) . ?
N1 C1 1.335(11) . ?
N1 C5 1.377(12) . ?
N2 C12 1.347(11) . ?
N2 C16 1.356(11) . ?
N3 C23 1.342(11) . ?
N3 N4 1.374(9) . ?
N4 C25 1.343(12) . ?
N5 C30 1.348(12) . ?
N5 C26 1.361(11) . ?
C1 C2 1.383(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.410(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.341(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.462(13) . ?
C6 C7 1.407(13) . ?
C6 C11 1.429(13) . ?
C7 C8 1.371(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(12) . ?
C10 H10 0.9500 . ?
C12 C13 1.351(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.345(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.428(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.483(13) . ?
C17 C18 1.388(14) . ?
C17 C22 1.432(13) . ?
C18 C19 1.364(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.399(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(12) . ?
C21 H21 0.9500 . ?
C23 C24 1.403(14) . ?
C23 C26 1.460(14) . ?
C24 C25 1.370(13) . ?
C24 H24 0.9500 . ?
C25 C31 1.496(14) . ?
C26 C27 1.403(13) . ?
C27 C28 1.386(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(14) . ?
C28 H28 0.9500 . ?
C29 C30 1.349(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.373(14) . ?
C31 C32 1.411(14) . ?
C32 C33 1.388(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.354(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 Cl1 1.728(12) . ?
C37 Cl2 1.784(13) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 Cl3 1.80(2) . ?
C38 Cl4 1.803(19) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir1 N1 C1 -91.4(8) . . . . ?
C11 Ir1 N1 C1 -178.3(9) . . . . ?
N3 Ir1 N1 C1 8.1(8) . . . . ?
N5 Ir1 N1 C1 83.7(8) . . . . ?
C22 Ir1 N1 C5 82.2(7) . . . . ?
C11 Ir1 N1 C5 -4.8(7) . . . . ?
N3 Ir1 N1 C5 -178.3(7) . . . . ?
N5 Ir1 N1 C5 -102.7(7) . . . . ?
C22 Ir1 N2 C12 -176.8(8) . . . . ?
C11 Ir1 N2 C12 -89.9(8) . . . . ?
N3 Ir1 N2 C12 84.0(8) . . . . ?
N5 Ir1 N2 C12 8.4(8) . . . . ?
C22 Ir1 N2 C16 -1.2(7) . . . . ?
C11 Ir1 N2 C16 85.7(7) . . . . ?
N3 Ir1 N2 C16 -100.5(7) . . . . ?
N5 Ir1 N2 C16 -176.1(7) . . . . ?
C22 Ir1 N3 C23 -175.5(7) . . . . ?
N1 Ir1 N3 C23 90.6(7) . . . . ?
N2 Ir1 N3 C23 -94.0(7) . . . . ?
N5 Ir1 N3 C23 1.7(7) . . . . ?
C22 Ir1 N3 N4 5.1(8) . . . . ?
N1 Ir1 N3 N4 -88.7(8) . . . . ?
N2 Ir1 N3 N4 86.6(8) . . . . ?
N5 Ir1 N3 N4 -177.7(8) . . . . ?
C23 N3 N4 C25 0.3(10) . . . . ?
Ir1 N3 N4 C25 179.7(7) . . . . ?
C11 Ir1 N5 C30 -2.7(9) . . . . ?
N1 Ir1 N5 C30 78.8(8) . . . . ?
N2 Ir1 N5 C30 -96.8(8) . . . . ?
N3 Ir1 N5 C30 174.3(9) . . . . ?
C11 Ir1 N5 C26 -177.6(7) . . . . ?
N1 Ir1 N5 C26 -96.1(7) . . . . ?
N2 Ir1 N5 C26 88.3(7) . . . . ?
N3 Ir1 N5 C26 -0.6(6) . . . . ?
C5 N1 C1 C2 -1.4(15) . . . . ?
Ir1 N1 C1 C2 172.1(8) . . . . ?
N1 C1 C2 C3 -1.5(16) . . . . ?
C1 C2 C3 C4 1.9(16) . . . . ?
C2 C3 C4 C5 0.5(17) . . . . ?
C1 N1 C5 C4 3.9(14) . . . . ?
Ir1 N1 C5 C4 -170.2(8) . . . . ?
C1 N1 C5 C6 -178.6(9) . . . . ?
Ir1 N1 C5 C6 7.3(11) . . . . ?
C3 C4 C5 N1 -3.5(16) . . . . ?
C3 C4 C5 C6 179.3(10) . . . . ?
N1 C5 C6 C7 174.5(10) . . . . ?
C4 C5 C6 C7 -8.2(17) . . . . ?
N1 C5 C6 C11 -6.3(13) . . . . ?
C4 C5 C6 C11 171.0(10) . . . . ?
C11 C6 C7 C8 -1.9(17) . . . . ?
C5 C6 C7 C8 177.3(10) . . . . ?
C6 C7 C8 C9 2.7(17) . . . . ?
C7 C8 C9 C10 -1.0(16) . . . . ?
C8 C9 C10 C11 -1.7(16) . . . . ?
C9 C10 C11 C6 2.5(16) . . . . ?
C9 C10 C11 Ir1 179.6(8) . . . . ?
C7 C6 C11 C10 -0.7(15) . . . . ?
C5 C6 C11 C10 -179.9(9) . . . . ?
C7 C6 C11 Ir1 -178.3(8) . . . . ?
C5 C6 C11 Ir1 2.5(12) . . . . ?
C22 Ir1 C11 C10 90.6(10) . . . . ?
N1 Ir1 C11 C10 -176.1(10) . . . . ?
N2 Ir1 C11 C10 9.1(10) . . . . ?
N5 Ir1 C11 C10 -87.0(10) . . . . ?
C22 Ir1 C11 C6 -92.2(8) . . . . ?
N1 Ir1 C11 C6 1.1(7) . . . . ?
N2 Ir1 C11 C6 -173.6(7) . . . . ?
N5 Ir1 C11 C6 90.2(7) . . . . ?
C16 N2 C12 C13 1.2(14) . . . . ?
Ir1 N2 C12 C13 176.7(8) . . . . ?
N2 C12 C13 C14 -2.3(16) . . . . ?
C12 C13 C14 C15 2.2(17) . . . . ?
C13 C14 C15 C16 -1.2(16) . . . . ?
C12 N2 C16 C15 -0.2(14) . . . . ?
Ir1 N2 C16 C15 -176.2(7) . . . . ?
C12 N2 C16 C17 179.6(8) . . . . ?
Ir1 N2 C16 C17 3.6(11) . . . . ?
C14 C15 C16 N2 0.2(15) . . . . ?
C14 C15 C16 C17 -179.5(9) . . . . ?
N2 C16 C17 C18 179.4(10) . . . . ?
C15 C16 C17 C18 -0.8(17) . . . . ?
N2 C16 C17 C22 -4.9(12) . . . . ?
C15 C16 C17 C22 174.9(9) . . . . ?
C22 C17 C18 C19 3.1(17) . . . . ?
C16 C17 C18 C19 178.5(10) . . . . ?
C17 C18 C19 C20 -4.2(18) . . . . ?
C18 C19 C20 C21 3.1(17) . . . . ?
C19 C20 C21 C22 -0.9(17) . . . . ?
C20 C21 C22 C17 -0.2(15) . . . . ?
C20 C21 C22 Ir1 179.1(8) . . . . ?
C18 C17 C22 C21 -0.9(15) . . . . ?
C16 C17 C22 C21 -176.8(8) . . . . ?
C18 C17 C22 Ir1 179.7(8) . . . . ?
C16 C17 C22 Ir1 3.8(11) . . . . ?
C11 Ir1 C22 C21 85.4(10) . . . . ?
N1 Ir1 C22 C21 4.0(10) . . . . ?
N2 Ir1 C22 C21 179.1(10) . . . . ?
N3 Ir1 C22 C21 -91.9(10) . . . . ?
C11 Ir1 C22 C17 -95.3(8) . . . . ?
N1 Ir1 C22 C17 -176.7(7) . . . . ?
N2 Ir1 C22 C17 -1.5(7) . . . . ?
N3 Ir1 C22 C17 87.4(7) . . . . ?
N4 N3 C23 C24 -0.3(11) . . . . ?
Ir1 N3 C23 C24 -179.8(6) . . . . ?
N4 N3 C23 C26 177.1(8) . . . . ?
Ir1 N3 C23 C26 -2.4(11) . . . . ?
N3 C23 C24 C25 0.2(12) . . . . ?
C26 C23 C24 C25 -176.5(11) . . . . ?
N3 N4 C25 C24 -0.2(11) . . . . ?
N3 N4 C25 C31 178.0(8) . . . . ?
C23 C24 C25 N4 0.0(12) . . . . ?
C23 C24 C25 C31 -178.1(10) . . . . ?
C30 N5 C26 C27 3.8(14) . . . . ?
Ir1 N5 C26 C27 179.2(7) . . . . ?
C30 N5 C26 C23 -175.8(8) . . . . ?
Ir1 N5 C26 C23 -0.4(11) . . . . ?
N3 C23 C26 N5 1.8(13) . . . . ?
C24 C23 C26 N5 178.4(11) . . . . ?
N3 C23 C26 C27 -177.8(9) . . . . ?
C24 C23 C26 C27 -1.2(19) . . . . ?
N5 C26 C27 C28 -2.2(15) . . . . ?
C23 C26 C27 C28 177.3(9) . . . . ?
C26 C27 C28 C29 1.0(15) . . . . ?
C27 C28 C29 C30 -1.4(16) . . . . ?
C26 N5 C30 C29 -4.4(15) . . . . ?
Ir1 N5 C30 C29 -179.2(7) . . . . ?
C28 C29 C30 N5 3.2(16) . . . . ?
N4 C25 C31 C36 175.4(10) . . . . ?
C24 C25 C31 C36 -6.7(18) . . . . ?
N4 C25 C31 C32 -1.8(15) . . . . ?
C24 C25 C31 C32 176.1(10) . . . . ?
C36 C31 C32 C33 2.9(16) . . . . ?
C25 C31 C32 C33 -179.8(10) . . . . ?
C31 C32 C33 C34 -0.3(17) . . . . ?
C32 C33 C34 C35 -1.8(18) . . . . ?
C33 C34 C35 C36 1.1(19) . . . . ?
C32 C31 C36 C35 -3.5(18) . . . . ?
C25 C31 C36 C35 179.2(11) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?
