#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:43:12 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256105 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705153.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_7705153
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         'C36 H27 Ir N5, F6 P, 2 C H Cl3, H2 O'
_chemical_formula_sum            'C38 H31 Cl6 F6 Ir N5 O P'
_chemical_formula_weight         1123.55
_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                 94.216(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.389(3)
_cell_length_b                   14.072(2)
_cell_length_c                   19.607(3)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.310
_cell_measurement_theta_min      2.537
_cell_volume                     4234.5(12)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32497
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    3.634
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 12474 reflections(SADABS);Rint 0.1204 before
correction and 0.0403 after.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;

Disordered CHCl3 and H2O were omitted using the SQUEEZE option of PLATON.
The solvent accessible voids are 1397.2 ?3 with an estimated 556e/cell 
to be added. Eight solvent CHCl3 molecules and four molecules of H2O/unit
cell accounting for 504e wereincluded inthe formula, FWt, (000) and density 
calculations. PLATON Reference: Spek, A.L. (1990), Acta Cryst. A46, C-34.

;
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                6199
_reflns_number_total             8309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0dt02434a2.cif
_cod_data_source_block           15050
_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_cell_volume        4234.6(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7705153
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 0.507049(13) 0.209645(15) 0.885070(10) 0.02591(8) Uani 1 1 d . . .
N1 N 0.5700(3) 0.3325(3) 0.9169(2) 0.0327(11) Uani 1 1 d . . .
N2 N 0.4308(3) 0.0925(3) 0.8602(2) 0.0295(11) Uani 1 1 d . . .
N3 N 0.5671(3) 0.2012(3) 0.7897(2) 0.0280(10) Uani 1 1 d . . .
N4 N 0.5494(3) 0.2363(3) 0.7260(2) 0.0299(11) Uani 1 1 d . . .
H4A H 0.5031 0.2701 0.7127 0.036 Uiso 1 1 calc R . .
N5 N 0.6267(3) 0.1305(3) 0.9078(2) 0.0295(10) Uani 1 1 d . . .
C1 C 0.6168(4) 0.3892(4) 0.8781(3) 0.0406(15) Uani 1 1 d . . .
H1 H 0.6243 0.3699 0.8325 0.049 Uiso 1 1 calc R . .
C2 C 0.6538(4) 0.4720(4) 0.9003(4) 0.0481(17) Uani 1 1 d . . .
H2 H 0.6844 0.5110 0.8706 0.058 Uiso 1 1 calc R . .
C3 C 0.6456(4) 0.4980(4) 0.9675(4) 0.0502(18) Uani 1 1 d . . .
H3 H 0.6727 0.5542 0.9855 0.060 Uiso 1 1 calc R . .
C4 C 0.5974(4) 0.4412(4) 1.0081(3) 0.0413(15) Uani 1 1 d . . .
H4 H 0.5906 0.4595 1.0540 0.050 Uiso 1 1 calc R . .
C5 C 0.5588(4) 0.3580(4) 0.9829(3) 0.0337(13) Uani 1 1 d . . .
C6 C 0.5043(4) 0.2940(4) 1.0190(3) 0.0358(14) Uani 1 1 d . . .
C7 C 0.4820(4) 0.3099(4) 1.0860(3) 0.0451(16) Uani 1 1 d . . .
H7 H 0.5055 0.3627 1.1113 0.054 Uiso 1 1 calc R . .
C8 C 0.4251(5) 0.2476(5) 1.1152(3) 0.0547(19) Uani 1 1 d . . .
H8 H 0.4092 0.2579 1.1605 0.066 Uiso 1 1 calc R . .
C9 C 0.3925(4) 0.1724(5) 1.0790(3) 0.0463(16) Uani 1 1 d . . .
H9 H 0.3536 0.1303 1.0992 0.056 Uiso 1 1 calc R . .
C10 C 0.4146(4) 0.1554(4) 1.0133(3) 0.0374(14) Uani 1 1 d . . .
H10 H 0.3917 0.1009 0.9897 0.045 Uiso 1 1 calc R . .
C11 C 0.4692(4) 0.2156(4) 0.9811(2) 0.0301(12) Uani 1 1 d . . .
C12 C 0.4572(4) 0.0035(4) 0.8645(3) 0.0335(13) Uani 1 1 d . . .
H12 H 0.5169 -0.0089 0.8773 0.040 Uiso 1 1 calc R . .
C13 C 0.4024(4) -0.0716(5) 0.8515(3) 0.0449(16) Uani 1 1 d . . .
H13 H 0.4242 -0.1346 0.8559 0.054 Uiso 1 1 calc R . .
C14 C 0.3174(5) -0.0569(5) 0.8323(3) 0.0500(17) Uani 1 1 d . . .
H14 H 0.2791 -0.1089 0.8226 0.060 Uiso 1 1 calc R . .
C15 C 0.2866(4) 0.0375(5) 0.8272(3) 0.0432(16) Uani 1 1 d . . .
H15 H 0.2270 0.0499 0.8142 0.052 Uiso 1 1 calc R . .
C16 C 0.3449(4) 0.1127(4) 0.8415(3) 0.0323(13) Uani 1 1 d . . .
C17 C 0.3234(4) 0.2115(4) 0.8398(3) 0.0334(13) Uani 1 1 d . . .
C18 C 0.2399(4) 0.2473(6) 0.8245(3) 0.0485(17) Uani 1 1 d . . .
H18 H 0.1931 0.2047 0.8132 0.058 Uiso 1 1 calc R . .
C19 C 0.2240(4) 0.3447(6) 0.8255(3) 0.055(2) Uani 1 1 d . . .
H19 H 0.1668 0.3681 0.8141 0.066 Uiso 1 1 calc R . .
C20 C 0.2919(4) 0.4080(5) 0.8431(3) 0.0480(17) Uani 1 1 d . . .
H20 H 0.2814 0.4745 0.8443 0.058 Uiso 1 1 calc R . .
C21 C 0.3754(4) 0.3719(5) 0.8590(3) 0.0396(14) Uani 1 1 d . . .
H21 H 0.4214 0.4153 0.8705 0.048 Uiso 1 1 calc R . .
C22 C 0.3942(4) 0.2765(4) 0.8587(2) 0.0317(13) Uani 1 1 d . . .
C23 C 0.6422(3) 0.1556(4) 0.7893(3) 0.0252(12) Uani 1 1 d . . .
C24 C 0.6744(4) 0.1604(4) 0.7250(3) 0.0323(13) Uani 1 1 d . . .
H24 H 0.7272 0.1338 0.7115 0.039 Uiso 1 1 calc R . .
C25 C 0.6143(4) 0.2114(4) 0.6852(3) 0.0347(13) Uani 1 1 d . . .
C26 C 0.6763(4) 0.1143(4) 0.8537(3) 0.0321(13) Uani 1 1 d . . .
C27 C 0.7528(4) 0.0639(4) 0.8621(3) 0.0414(15) Uani 1 1 d . . .
H27 H 0.7866 0.0530 0.8242 0.050 Uiso 1 1 calc R . .
C28 C 0.7803(4) 0.0292(5) 0.9257(3) 0.0514(18) Uani 1 1 d . . .
H28 H 0.8331 -0.0057 0.9320 0.062 Uiso 1 1 calc R . .
C29 C 0.7310(4) 0.0454(4) 0.9799(3) 0.0430(16) Uani 1 1 d . . .
H29 H 0.7491 0.0218 1.0241 0.052 Uiso 1 1 calc R . .
C30 C 0.6562(4) 0.0956(4) 0.9694(3) 0.0358(14) Uani 1 1 d . . .
H30 H 0.6226 0.1068 1.0074 0.043 Uiso 1 1 calc R . .
C31 C 0.6115(4) 0.2414(5) 0.6128(3) 0.0399(15) Uani 1 1 d . . .
C32 C 0.5465(5) 0.2920(5) 0.5819(3) 0.059(2) Uani 1 1 d . . .
H32 H 0.4996 0.3118 0.6074 0.071 Uiso 1 1 calc R . .
C33 C 0.5463(5) 0.3165(6) 0.5121(4) 0.069(2) Uani 1 1 d . . .
H33 H 0.4991 0.3520 0.4911 0.083 Uiso 1 1 calc R . .
C34 C 0.6116(5) 0.2904(6) 0.4756(3) 0.064(2) Uani 1 1 d . . .
H34 H 0.6091 0.3022 0.4277 0.077 Uiso 1 1 calc R . .
C35 C 0.6802(6) 0.2479(7) 0.5067(4) 0.084(3) Uani 1 1 d . . .
H35 H 0.7296 0.2350 0.4818 0.101 Uiso 1 1 calc R . .
C36 C 0.6816(5) 0.2216(7) 0.5752(4) 0.083(3) Uani 1 1 d . . .
H36 H 0.7310 0.1899 0.5962 0.099 Uiso 1 1 calc R . .
P1 P 0.51461(11) 0.57683(13) 0.71030(9) 0.0463(4) Uani 1 1 d . . .
F1 F 0.6007(2) 0.6127(3) 0.75219(17) 0.0528(9) Uani 1 1 d . . .
F2 F 0.4777(3) 0.5384(3) 0.77806(19) 0.0671(12) Uani 1 1 d . . .
F3 F 0.4693(3) 0.6767(3) 0.7223(3) 0.0813(14) Uani 1 1 d . . .
F4 F 0.4277(2) 0.5418(3) 0.6682(2) 0.0752(13) Uani 1 1 d . . .
F5 F 0.5496(3) 0.6194(3) 0.64278(19) 0.0762(13) Uani 1 1 d . . .
F6 F 0.5614(3) 0.4794(3) 0.6977(2) 0.0712(12) 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 85.2(2) . . ?
C22 Ir1 N1 93.7(2) . . ?
C11 Ir1 N1 81.0(2) . . ?
C22 Ir1 N2 81.2(2) . . ?
C11 Ir1 N2 93.2(2) . . ?
N1 Ir1 N2 172.59(17) . . ?
C22 Ir1 N3 102.75(18) . . ?
C11 Ir1 N3 171.33(19) . . ?
N1 Ir1 N3 94.99(17) . . ?
N2 Ir1 N3 91.37(16) . . ?
C22 Ir1 N5 175.99(19) . . ?
C11 Ir1 N5 97.39(19) . . ?
N1 Ir1 N5 89.74(17) . . ?
N2 Ir1 N5 95.60(17) . . ?
N3 Ir1 N5 74.80(16) . . ?
C1 N1 C5 119.3(5) . . ?
C1 N1 Ir1 125.9(4) . . ?
C5 N1 Ir1 114.7(4) . . ?
C12 N2 C16 120.0(5) . . ?
C12 N2 Ir1 125.2(4) . . ?
C16 N2 Ir1 114.6(4) . . ?
C23 N3 N4 106.7(4) . . ?
C23 N3 Ir1 117.6(3) . . ?
N4 N3 Ir1 135.5(3) . . ?
N3 N4 C25 109.9(4) . . ?
N3 N4 H4A 125.1 . . ?
C25 N4 H4A 125.1 . . ?
C30 N5 C26 117.5(5) . . ?
C30 N5 Ir1 126.5(4) . . ?
C26 N5 Ir1 116.1(3) . . ?
N1 C1 C2 123.9(6) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 117.9(6) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C2 C3 C4 119.1(6) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 118.6(5) . . ?
N1 C5 C6 114.6(5) . . ?
C4 C5 C6 126.8(5) . . ?
C7 C6 C11 120.4(6) . . ?
C7 C6 C5 123.2(5) . . ?
C11 C6 C5 116.2(5) . . ?
C8 C7 C6 119.3(6) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.4(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 121.4(6) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C6 117.5(5) . . ?
C10 C11 Ir1 129.1(4) . . ?
C6 C11 Ir1 113.4(4) . . ?
N2 C12 C13 122.7(6) . . ?
N2 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 118.5(6) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
N2 C16 C15 119.0(5) . . ?
N2 C16 C17 115.2(5) . . ?
C15 C16 C17 125.8(5) . . ?
C18 C17 C16 124.5(6) . . ?
C18 C17 C22 119.4(6) . . ?
C16 C17 C22 116.0(5) . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 120.1(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C22 C21 C20 123.1(6) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 C22 C17 117.6(5) . . ?
C21 C22 Ir1 129.4(5) . . ?
C17 C22 Ir1 112.9(4) . . ?
N3 C23 C24 110.6(5) . . ?
N3 C23 C26 116.7(5) . . ?
C24 C23 C26 132.7(5) . . ?
C25 C24 C23 105.8(5) . . ?
C25 C24 H24 127.1 . . ?
C23 C24 H24 127.1 . . ?
C24 C25 N4 107.0(5) . . ?
C24 C25 C31 131.9(5) . . ?
N4 C25 C31 121.1(5) . . ?
N5 C26 C27 121.0(5) . . ?
N5 C26 C23 114.8(5) . . ?
C27 C26 C23 124.2(5) . . ?
C26 C27 C28 119.6(6) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C30 C29 C28 118.8(6) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
N5 C30 C29 123.5(5) . . ?
N5 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C32 C31 C36 116.9(6) . . ?
C32 C31 C25 123.8(6) . . ?
C36 C31 C25 119.2(6) . . ?
C31 C32 C33 121.3(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.5(7) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 119.1(7) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 121.3(7) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 120.4(7) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
F6 P1 F2 91.8(2) . . ?
F6 P1 F5 90.6(3) . . ?
F2 P1 F5 177.6(3) . . ?
F6 P1 F1 89.1(2) . . ?
F2 P1 F1 90.7(2) . . ?
F5 P1 F1 89.4(2) . . ?
F6 P1 F3 178.6(3) . . ?
F2 P1 F3 89.4(2) . . ?
F5 P1 F3 88.2(3) . . ?
F1 P1 F3 90.1(2) . . ?
F6 P1 F4 91.4(2) . . ?
F2 P1 F4 89.4(2) . . ?
F5 P1 F4 90.5(2) . . ?
F1 P1 F4 179.4(2) . . ?
F3 P1 F4 89.4(2) . . ?
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 2.010(5) . ?
Ir1 C11 2.014(5) . ?
Ir1 N1 2.056(4) . ?
Ir1 N2 2.062(4) . ?
Ir1 N3 2.149(4) . ?
Ir1 N5 2.170(4) . ?
N1 C1 1.347(7) . ?
N1 C5 1.367(7) . ?
N2 C12 1.317(7) . ?
N2 C16 1.374(7) . ?
N3 C23 1.323(6) . ?
N3 N4 1.353(6) . ?
N4 C25 1.370(7) . ?
N4 H4A 0.8800 . ?
N5 C30 1.351(6) . ?
N5 C26 1.371(6) . ?
C1 C2 1.355(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.450(8) . ?
C6 C7 1.401(8) . ?
C6 C11 1.414(7) . ?
C7 C8 1.393(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.350(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(8) . ?
C10 H10 0.9500 . ?
C12 C13 1.364(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.351(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.411(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.429(8) . ?
C17 C18 1.393(8) . ?
C17 C22 1.450(8) . ?
C18 C19 1.392(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.397(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(8) . ?
C21 H21 0.9500 . ?
C23 C24 1.389(7) . ?
C23 C26 1.453(7) . ?
C24 C25 1.369(7) . ?
C24 H24 0.9500 . ?
C25 C31 1.478(7) . ?
C26 C27 1.374(7) . ?
C27 C28 1.376(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.368(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.354(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.336(9) . ?
C31 C36 1.379(9) . ?
C32 C33 1.412(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.327(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.325(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
P1 F6 1.577(4) . ?
P1 F2 1.578(4) . ?
P1 F5 1.583(4) . ?
P1 F1 1.589(4) . ?
P1 F3 1.594(4) . ?
P1 F4 1.598(4) . ?
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 -92.0(5) . . . . ?
C11 Ir1 N1 C1 -176.6(5) . . . . ?
N3 Ir1 N1 C1 11.2(5) . . . . ?
N5 Ir1 N1 C1 85.9(5) . . . . ?
C22 Ir1 N1 C5 85.4(4) . . . . ?
C11 Ir1 N1 C5 0.8(4) . . . . ?
N3 Ir1 N1 C5 -171.5(4) . . . . ?
N5 Ir1 N1 C5 -96.7(4) . . . . ?
C22 Ir1 N2 C12 -178.6(5) . . . . ?
C11 Ir1 N2 C12 -93.9(5) . . . . ?
N3 Ir1 N2 C12 78.7(4) . . . . ?
N5 Ir1 N2 C12 3.8(4) . . . . ?
C22 Ir1 N2 C16 -2.4(4) . . . . ?
C11 Ir1 N2 C16 82.3(4) . . . . ?
N3 Ir1 N2 C16 -105.1(4) . . . . ?
N5 Ir1 N2 C16 -179.9(3) . . . . ?
C22 Ir1 N3 C23 -176.6(4) . . . . ?
N1 Ir1 N3 C23 88.5(4) . . . . ?
N2 Ir1 N3 C23 -95.3(4) . . . . ?
N5 Ir1 N3 C23 0.2(4) . . . . ?
C22 Ir1 N3 N4 7.4(5) . . . . ?
N1 Ir1 N3 N4 -87.5(5) . . . . ?
N2 Ir1 N3 N4 88.6(5) . . . . ?
N5 Ir1 N3 N4 -175.9(5) . . . . ?
C23 N3 N4 C25 0.5(6) . . . . ?
Ir1 N3 N4 C25 176.8(4) . . . . ?
C11 Ir1 N5 C30 3.2(5) . . . . ?
N1 Ir1 N5 C30 84.1(4) . . . . ?
N2 Ir1 N5 C30 -90.8(4) . . . . ?
N3 Ir1 N5 C30 179.3(5) . . . . ?
C11 Ir1 N5 C26 -177.3(4) . . . . ?
N1 Ir1 N5 C26 -96.4(4) . . . . ?
N2 Ir1 N5 C26 88.8(4) . . . . ?
N3 Ir1 N5 C26 -1.1(4) . . . . ?
C5 N1 C1 C2 -0.6(9) . . . . ?
Ir1 N1 C1 C2 176.7(5) . . . . ?
N1 C1 C2 C3 2.4(9) . . . . ?
C1 C2 C3 C4 -2.7(9) . . . . ?
C2 C3 C4 C5 1.3(9) . . . . ?
C1 N1 C5 C4 -1.0(8) . . . . ?
Ir1 N1 C5 C4 -178.5(4) . . . . ?
C1 N1 C5 C6 177.5(5) . . . . ?
Ir1 N1 C5 C6 -0.1(6) . . . . ?
C3 C4 C5 N1 0.6(8) . . . . ?
C3 C4 C5 C6 -177.7(6) . . . . ?
N1 C5 C6 C7 -177.2(5) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
N1 C5 C6 C11 -1.1(7) . . . . ?
C4 C5 C6 C11 177.2(5) . . . . ?
C11 C6 C7 C8 0.2(9) . . . . ?
C5 C6 C7 C8 176.2(6) . . . . ?
C6 C7 C8 C9 0.4(10) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 -1.6(10) . . . . ?
C9 C10 C11 C6 2.2(8) . . . . ?
C9 C10 C11 Ir1 -177.2(5) . . . . ?
C7 C6 C11 C10 -1.5(8) . . . . ?
C5 C6 C11 C10 -177.7(5) . . . . ?
C7 C6 C11 Ir1 178.0(4) . . . . ?
C5 C6 C11 Ir1 1.8(6) . . . . ?
C22 Ir1 C11 C10 83.6(5) . . . . ?
N1 Ir1 C11 C10 178.1(6) . . . . ?
N2 Ir1 C11 C10 2.7(5) . . . . ?
N5 Ir1 C11 C10 -93.4(5) . . . . ?
C22 Ir1 C11 C6 -95.8(4) . . . . ?
N1 Ir1 C11 C6 -1.3(4) . . . . ?
N2 Ir1 C11 C6 -176.7(4) . . . . ?
N5 Ir1 C11 C6 87.2(4) . . . . ?
C16 N2 C12 C13 -0.3(8) . . . . ?
Ir1 N2 C12 C13 175.7(4) . . . . ?
N2 C12 C13 C14 0.9(9) . . . . ?
C12 C13 C14 C15 -0.9(9) . . . . ?
C13 C14 C15 C16 0.5(9) . . . . ?
C12 N2 C16 C15 -0.1(7) . . . . ?
Ir1 N2 C16 C15 -176.6(4) . . . . ?
C12 N2 C16 C17 178.8(5) . . . . ?
Ir1 N2 C16 C17 2.3(6) . . . . ?
C14 C15 C16 N2 0.0(8) . . . . ?
C14 C15 C16 C17 -178.7(5) . . . . ?
N2 C16 C17 C18 -177.8(5) . . . . ?
C15 C16 C17 C18 1.0(9) . . . . ?
N2 C16 C17 C22 -0.7(7) . . . . ?
C15 C16 C17 C22 178.1(5) . . . . ?
C16 C17 C18 C19 178.5(5) . . . . ?
C22 C17 C18 C19 1.5(8) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C21 0.6(9) . . . . ?
C19 C20 C21 C22 -0.6(9) . . . . ?
C20 C21 C22 C17 1.0(8) . . . . ?
C20 C21 C22 Ir1 -175.9(4) . . . . ?
C18 C17 C22 C21 -1.5(7) . . . . ?
C16 C17 C22 C21 -178.7(5) . . . . ?
C18 C17 C22 Ir1 176.0(4) . . . . ?
C16 C17 C22 Ir1 -1.3(6) . . . . ?
C11 Ir1 C22 C21 85.0(5) . . . . ?
N1 Ir1 C22 C21 4.3(5) . . . . ?
N2 Ir1 C22 C21 179.0(5) . . . . ?
N3 Ir1 C22 C21 -91.6(5) . . . . ?
C11 Ir1 C22 C17 -92.1(4) . . . . ?
N1 Ir1 C22 C17 -172.7(4) . . . . ?
N2 Ir1 C22 C17 1.9(4) . . . . ?
N3 Ir1 C22 C17 91.3(4) . . . . ?
N4 N3 C23 C24 0.0(6) . . . . ?
Ir1 N3 C23 C24 -177.1(3) . . . . ?
N4 N3 C23 C26 177.9(4) . . . . ?
Ir1 N3 C23 C26 0.8(6) . . . . ?
N3 C23 C24 C25 -0.4(6) . . . . ?
C26 C23 C24 C25 -177.9(6) . . . . ?
C23 C24 C25 N4 0.7(6) . . . . ?
C23 C24 C25 C31 179.2(6) . . . . ?
N3 N4 C25 C24 -0.7(6) . . . . ?
N3 N4 C25 C31 -179.4(5) . . . . ?
C30 N5 C26 C27 0.4(8) . . . . ?
Ir1 N5 C26 C27 -179.2(4) . . . . ?
C30 N5 C26 C23 -178.6(5) . . . . ?
Ir1 N5 C26 C23 1.9(6) . . . . ?
N3 C23 C26 N5 -1.7(7) . . . . ?
C24 C23 C26 N5 175.6(5) . . . . ?
N3 C23 C26 C27 179.4(5) . . . . ?
C24 C23 C26 C27 -3.3(10) . . . . ?
N5 C26 C27 C28 -0.1(9) . . . . ?
C23 C26 C27 C28 178.7(6) . . . . ?
C26 C27 C28 C29 0.0(10) . . . . ?
C27 C28 C29 C30 -0.1(10) . . . . ?
C26 N5 C30 C29 -0.6(8) . . . . ?
Ir1 N5 C30 C29 179.0(4) . . . . ?
C28 C29 C30 N5 0.4(9) . . . . ?
C24 C25 C31 C32 -179.9(7) . . . . ?
N4 C25 C31 C32 -1.5(10) . . . . ?
C24 C25 C31 C36 -3.7(11) . . . . ?
N4 C25 C31 C36 174.6(6) . . . . ?
C36 C31 C32 C33 5.5(11) . . . . ?
C25 C31 C32 C33 -178.3(7) . . . . ?
C31 C32 C33 C34 -0.6(12) . . . . ?
C32 C33 C34 C35 -5.5(13) . . . . ?
C33 C34 C35 C36 6.4(15) . . . . ?
C32 C31 C36 C35 -4.5(12) . . . . ?
C25 C31 C36 C35 179.1(8) . . . . ?
C34 C35 C36 C31 -1.4(15) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.500 692 278 ' '
2 1.000 0.500 0.000 692 278 ' '
