#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:35:51 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705302.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_7705302
loop_
_publ_author_name
'Pei, Yu'
'Xie, Jiaxin'
'Cui, Dongxu'
'Liu, Shengnan'
'Li, Guangfu'
'Zhu, Dongxia'
'Su, Zhongmin'
_publ_section_title
;
 A mechanochromic cyclemetalated cationic Ir(iii) complex with AIE
 activity by strategic modification of ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13066
_journal_page_last               13071
_journal_paper_doi               10.1039/d0dt02526g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.12(C41 H29 Ir N5 O), 0.12(F6 P)'
_chemical_formula_sum            'C4.97 H3.52 F0.73 Ir0.12 N0.61 O0.12 P0.12'
_chemical_formula_weight         114.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.034(2)
_cell_angle_gamma                90
_cell_formula_units_Z            66
_cell_length_a                   21.9461(13)
_cell_length_b                   13.7526(7)
_cell_length_c                   27.5646(14)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.28
_cell_volume                     8318.1(8)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            51790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.089
_diffrn_reflns_theta_min         2.352
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.312
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             3712
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8198
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²+28.6137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7432
_reflns_number_total             8198
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02526g2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
'Adding full bibliography for 7705302--7705303.cif.'
_cod_database_code               7705302
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 F16-F13 \\sim F16-F14 \\sim F14A-F16A \\sim F14A-F0AB \\sim F16A-F13A \\sim
F13-F0AA \\sim F14-F0AA ~
 F0AB-F13A
 with sigma of 0.04
 P1-F16 \\sim P1-F14A \\sim P1-F16A \\sim P1-F13 \\sim P1-F5 \\sim P1-F2 \\sim
P1-F14 \\sim P1-F0AB \\sim P1-
 F0AA \\sim P1-F13A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F14, F16, F13, F0AA, F5, P1, F2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F16A, F14A, F13A, F0AB, F2, P1, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F16A)=Sof(F14A)=Sof(F0AB)=Sof(F13A)=1-FVAR(1)
 Sof(F14)=Sof(F16)=Sof(F13)=Sof(F0AA)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C14(H14), C16(H16), C22(H22), C23(H23), C30(H30), C32(H32),
 C33(H33), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C46(H46),
  C49(H49), C53(H53), C54(H54), C55(H55), C56(H56), C61(H61), C65(H65), C2(H2),
 C1AA(H1AA), C4(H4), C5(H5), C6(H6)
5.b Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ir1 Ir 0.14128(2) 0.20191(2) 0.15345(2) 0.01871(5) Uani 1 1 d . . . . .
N2 N 0.06295(12) 0.29457(18) 0.15749(9) 0.0202(5) Uani 1 1 d . . . . .
N3 N 0.18558(13) 0.2932(2) 0.20157(10) 0.0260(6) Uani 1 1 d . . . . .
N5 N 0.15326(12) 0.29805(19) 0.09294(10) 0.0226(6) Uani 1 1 d . . . . .
N6 N 0.10199(12) 0.09630(19) 0.11104(9) 0.0218(6) Uani 1 1 d . . . . .
C7 C 0.19755(16) 0.2980(3) 0.06069(12) 0.0286(8) Uani 1 1 d . . . . .
H7 H 0.227270 0.247782 0.062062 0.034 Uiso 1 1 calc R . . . .
C8 C 0.21492(15) 0.1193(2) 0.14107(11) 0.0223(7) Uani 1 1 d . . . . .
C10 C 0.20379(16) 0.0384(2) 0.11101(12) 0.0248(7) Uani 1 1 d . . . . .
C11 C 0.21916(17) 0.3710(3) 0.18959(14) 0.0346(8) Uani 1 1 d . . . . .
H11 H 0.222927 0.387175 0.156276 0.042 Uiso 1 1 calc R . . . .
C13 C 0.12434(15) 0.1308(2) 0.21576(12) 0.0248(7) Uani 1 1 d . . . . .
C14 C 0.01716(15) 0.2886(2) 0.18828(12) 0.0257(7) Uani 1 1 d . . . . .
H14 H 0.015028 0.234005 0.209293 0.031 Uiso 1 1 calc R . . . .
N15 N -0.01236(13) 0.6064(2) 0.10021(11) 0.0298(7) Uani 1 1 d . . . . .
C16 C 0.20183(17) 0.3692(3) 0.02487(13) 0.0338(9) Uani 1 1 d . . . . .
H16 H 0.233373 0.365665 0.001780 0.041 Uiso 1 1 calc R . . . .
C18 C 0.06448(14) 0.3717(2) 0.12624(11) 0.0199(6) Uani 1 1 d . . . . .
C21 C 0.02690(16) 0.5266(2) 0.09353(13) 0.0270(7) Uani 1 1 d . . . . .
C22 C 0.07109(17) 0.5258(3) 0.05982(13) 0.0317(8) Uani 1 1 d . . . . .
H22 H 0.073528 0.578083 0.037402 0.038 Uiso 1 1 calc R . . . .
C23 C -0.02796(16) 0.3601(3) 0.19071(13) 0.0311(8) Uani 1 1 d . . . . .
H23 H -0.060391 0.353428 0.212832 0.037 Uiso 1 1 calc R . . . .
C25 C 0.13999(16) 0.0236(2) 0.09622(12) 0.0259(7) Uani 1 1 d . . . . .
C26 C 0.14426(17) 0.1819(3) 0.25782(12) 0.0310(8) Uani 1 1 d . . . . .
C27 C 0.17975(17) 0.2698(3) 0.24948(13) 0.0313(8) Uani 1 1 d . . . . .
C28 C 0.02164(15) 0.4468(2) 0.12741(12) 0.0236(7) Uani 1 1 d . . . . .
C29 C 0.11170(14) 0.3714(2) 0.09120(11) 0.0211(7) Uani 1 1 d . . . . .
C30 C 0.2078(2) 0.3277(3) 0.28498(15) 0.0482(11) Uani 1 1 d . . . . .
H30 H 0.203149 0.312296 0.318306 0.058 Uiso 1 1 calc R . . . .
C32 C 0.1167(2) -0.0542(3) 0.06975(14) 0.0394(9) Uani 1 1 d . . . . .
H32 H 0.143077 -0.104611 0.059484 0.047 Uiso 1 1 calc R . . . .
C33 C 0.16088(17) 0.4442(3) 0.02278(13) 0.0331(8) Uani 1 1 d . . . . .
H33 H 0.163797 0.492967 -0.001476 0.040 Uiso 1 1 calc R . . . .
C36 C -0.02525(16) 0.4398(3) 0.16115(13) 0.0297(8) Uani 1 1 d . . . . .
H36 H -0.054850 0.489914 0.163429 0.036 Uiso 1 1 calc R . . . .
C37 C 0.27490(17) 0.1366(3) 0.15595(14) 0.0334(8) Uani 1 1 d . . . . .
H37 H 0.283995 0.190789 0.176216 0.040 Uiso 1 1 calc R . . . .
C38 C 0.32171(17) 0.0754(3) 0.14141(16) 0.0408(10) Uani 1 1 d . . . . .
H38 H 0.362314 0.088285 0.152095 0.049 Uiso 1 1 calc R . . . .
C39 C 0.1299(2) 0.1490(3) 0.30423(14) 0.0423(10) Uani 1 1 d . . . . .
H39 H 0.143151 0.184591 0.332016 0.051 Uiso 1 1 calc R . . . .
C41 C 0.25149(18) -0.0226(3) 0.09660(13) 0.0345(9) Uani 1 1 d . . . . .
H41 H 0.243255 -0.077012 0.076321 0.041 Uiso 1 1 calc R . . . .
C42 C 0.31029(18) -0.0030(3) 0.11199(15) 0.0399(10) Uani 1 1 d . . . . .
H42 H 0.342790 -0.043821 0.102247 0.048 Uiso 1 1 calc R . . . .
C46 C 0.09219(17) 0.0452(3) 0.22279(14) 0.0344(8) Uani 1 1 d . . . . .
H46 H 0.079107 0.008128 0.195453 0.041 Uiso 1 1 calc R . . . .
C49 C 0.01770(19) 0.0156(3) 0.07302(15) 0.0404(9) Uani 1 1 d . . . . .
H49 H -0.024607 0.014501 0.065104 0.048 Uiso 1 1 calc R . . . .
C51 C 0.11428(15) 0.4478(2) 0.05728(12) 0.0259(7) Uani 1 1 d . . . . .
C53 C 0.07882(19) 0.0128(3) 0.26918(16) 0.0444(10) Uani 1 1 d . . . . .
H53 H 0.057085 -0.046314 0.273112 0.053 Uiso 1 1 calc R . . . .
C54 C 0.0967(2) 0.0655(3) 0.30959(15) 0.0477(11) Uani 1 1 d . . . . .
H54 H 0.086048 0.043912 0.341047 0.057 Uiso 1 1 calc R . . . .
C55 C 0.04251(16) 0.0916(3) 0.09947(13) 0.0310(8) Uani 1 1 d . . . . .
H55 H 0.016454 0.142380 0.109847 0.037 Uiso 1 1 calc R . . . .
C56 C 0.2485(2) 0.4285(3) 0.22403(17) 0.0478(11) Uani 1 1 d . . . . .
H56 H 0.272732 0.482109 0.214478 0.057 Uiso 1 1 calc R . . . .
C61 C 0.0552(2) -0.0587(3) 0.05827(15) 0.0427(10) Uani 1 1 d . . . . .
H61 H 0.039013 -0.112266 0.040466 0.051 Uiso 1 1 calc R . . . .
C65 C 0.2418(2) 0.4065(4) 0.27212(17) 0.0560(13) Uani 1 1 d . . . . .
H65 H 0.260785 0.445828 0.296382 0.067 Uiso 1 1 calc R . . . .
P1 P 0.09906(6) 0.73456(8) -0.04638(4) 0.0449(3) Uani 1 1 d D U . . .
F14 F 0.0845(5) 0.7391(6) 0.0104(3) 0.061(3) Uani 0.496(14) 1 d D U P A 1
F16 F 0.1657(3) 0.6987(7) -0.0311(5) 0.098(3) Uani 0.496(14) 1 d D U P A 1
F2 F 0.08288(14) 0.62114(18) -0.04603(10) 0.0605(7) Uani 1 1 d D U . . .
F5 F 0.11138(18) 0.8467(2) -0.04800(12) 0.0844(10) Uani 1 1 d D U . . .
F13 F 0.1146(8) 0.7192(6) -0.1001(3) 0.117(6) Uani 0.496(14) 1 d D U P A 1
F0AA F 0.0291(4) 0.7481(9) -0.0575(6) 0.121(5) Uani 0.496(14) 1 d D U P A 1
C2 C -0.03296(16) 0.6539(3) 0.06344(13) 0.0294(8) Uani 1 1 d . . . . .
H2 H -0.023598 0.631912 0.031763 0.035 Uiso 1 1 calc R . . . .
C0AA C -0.07031(16) 0.7405(2) 0.06882(13) 0.0277(7) Uani 1 1 d . . . . .
O1 O -0.06415(14) 0.7353(2) 0.15597(10) 0.0438(7) Uani 1 1 d . . . . .
H1 H -0.040796 0.688986 0.149324 0.066 Uiso 1 1 calc GR . . . .
C1AA C -0.12414(19) 0.8561(3) 0.11807(17) 0.0429(10) Uani 1 1 d . . . . .
H1AA H -0.135949 0.878773 0.149057 0.052 Uiso 1 1 calc R . . . .
C2AA C -0.08562(17) 0.7758(2) 0.11450(14) 0.0319(8) Uani 1 1 d . . . . .
C4 C -0.14499(19) 0.9023(3) 0.07692(18) 0.0462(11) Uani 1 1 d . . . . .
H4 H -0.170948 0.957182 0.079684 0.055 Uiso 1 1 calc R . . . .
C5 C -0.09193(18) 0.7892(3) 0.02757(15) 0.0358(9) Uani 1 1 d . . . . .
H5 H -0.081163 0.766380 -0.003657 0.043 Uiso 1 1 calc R . . . .
C6 C -0.12871(19) 0.8700(3) 0.03152(17) 0.0437(10) Uani 1 1 d . . . . .
H6 H -0.142754 0.903131 0.003232 0.052 Uiso 1 1 calc R . . . .
F16A F 0.1234(8) 0.7306(8) 0.0060(4) 0.115(5) Uani 0.504(14) 1 d D U P A 2
F14A F 0.0338(4) 0.7599(6) -0.0269(4) 0.085(3) Uani 0.504(14) 1 d D U P A 2
F0AB F 0.0708(4) 0.7469(6) -0.1009(2) 0.068(2) Uani 0.504(14) 1 d D U P A 2
F13A F 0.1625(3) 0.7183(5) -0.0716(5) 0.093(4) Uani 0.504(14) 1 d D U P A 2
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'
F F 0.0171 0.0103 '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'
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'
P P 0.1023 0.0942 '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
N2 Ir1 N5 77.53(10) . . ?
N3 Ir1 N2 88.50(10) . . ?
N3 Ir1 N5 93.56(11) . . ?
N6 Ir1 N2 96.98(10) . . ?
N6 Ir1 N3 172.35(11) . . ?
N6 Ir1 N5 92.84(10) . . ?
C8 Ir1 N2 173.04(11) . . ?
C8 Ir1 N3 94.72(12) . . ?
C8 Ir1 N5 96.09(11) . . ?
C8 Ir1 N6 80.42(12) . . ?
C8 Ir1 C13 91.82(12) . . ?
C13 Ir1 N2 94.79(11) . . ?
C13 Ir1 N3 80.73(13) . . ?
C13 Ir1 N5 170.62(11) . . ?
C13 Ir1 N6 93.45(12) . . ?
C14 N2 Ir1 127.8(2) . . ?
C14 N2 C18 118.5(3) . . ?
C18 N2 Ir1 113.53(19) . . ?
C11 N3 Ir1 125.6(2) . . ?
C11 N3 C27 119.1(3) . . ?
C27 N3 Ir1 115.3(2) . . ?
C7 N5 Ir1 128.3(2) . . ?
C7 N5 C29 118.3(3) . . ?
C29 N5 Ir1 113.1(2) . . ?
C25 N6 Ir1 115.9(2) . . ?
C55 N6 Ir1 124.7(2) . . ?
C55 N6 C25 119.3(3) . . ?
N5 C7 C16 122.2(3) . . ?
C10 C8 Ir1 114.6(2) . . ?
C37 C8 Ir1 127.7(3) . . ?
C37 C8 C10 117.5(3) . . ?
C8 C10 C25 115.4(3) . . ?
C41 C10 C8 121.1(3) . . ?
C41 C10 C25 123.5(3) . . ?
N3 C11 C56 122.4(4) . . ?
C26 C13 Ir1 113.4(3) . . ?
C46 C13 Ir1 129.2(3) . . ?
C46 C13 C26 117.1(3) . . ?
N2 C14 C23 122.1(3) . . ?
C2 N15 C21 120.1(3) . . ?
C33 C16 C7 120.4(3) . . ?
N2 C18 C28 122.3(3) . . ?
N2 C18 C29 116.8(3) . . ?
C28 C18 C29 120.9(3) . . ?
N15 C21 C28 116.7(3) . . ?
C22 C21 N15 122.8(3) . . ?
C22 C21 C28 120.2(3) . . ?
C21 C22 C51 121.4(3) . . ?
C36 C23 C14 119.8(3) . . ?
N6 C25 C10 113.6(3) . . ?
N6 C25 C32 119.9(3) . . ?
C32 C25 C10 126.5(3) . . ?
C13 C26 C27 116.1(3) . . ?
C39 C26 C13 121.1(4) . . ?
C39 C26 C27 122.8(4) . . ?
N3 C27 C26 114.0(3) . . ?
N3 C27 C30 119.7(4) . . ?
C30 C27 C26 126.3(4) . . ?
C18 C28 C21 119.0(3) . . ?
C18 C28 C36 117.8(3) . . ?
C36 C28 C21 123.2(3) . . ?
N5 C29 C18 118.1(3) . . ?
N5 C29 C51 122.8(3) . . ?
C51 C29 C18 119.1(3) . . ?
C65 C30 C27 120.4(4) . . ?
C61 C32 C25 120.3(3) . . ?
C16 C33 C51 118.8(3) . . ?
C23 C36 C28 119.4(3) . . ?
C8 C37 C38 120.7(4) . . ?
C42 C38 C37 121.2(4) . . ?
C54 C39 C26 119.9(4) . . ?
C42 C41 C10 119.7(3) . . ?
C38 C42 C41 119.7(3) . . ?
C13 C46 C53 121.1(4) . . ?
C61 C49 C55 119.0(4) . . ?
C29 C51 C22 119.4(3) . . ?
C29 C51 C33 117.4(3) . . ?
C33 C51 C22 123.2(3) . . ?
C54 C53 C46 120.8(4) . . ?
C39 C54 C53 119.8(4) . . ?
N6 C55 C49 122.4(3) . . ?
C65 C56 C11 118.8(4) . . ?
C49 C61 C32 119.0(4) . . ?
C30 C65 C56 119.6(4) . . ?
F16 P1 F14 87.3(5) . . ?
F16 P1 F2 84.2(4) . . ?
F2 P1 F14 89.1(3) . . ?
F2 P1 F0AB 91.5(3) . . ?
F5 P1 F14 91.6(3) . . ?
F5 P1 F16 98.9(4) . . ?
F5 P1 F2 176.9(2) . . ?
F5 P1 F0AA 92.7(5) . . ?
F5 P1 F14A 87.2(4) . . ?
F5 P1 F0AB 86.2(3) . . ?
F5 P1 F13A 88.5(3) . . ?
F13 P1 F14 174.2(4) . . ?
F13 P1 F16 89.6(6) . . ?
F13 P1 F2 85.7(3) . . ?
F13 P1 F5 93.8(3) . . ?
F13 P1 F0AA 93.5(7) . . ?
F0AA P1 F14 88.5(5) . . ?
F0AA P1 F16 167.8(6) . . ?
F0AA P1 F2 84.3(5) . . ?
F16A P1 F2 91.9(4) . . ?
F16A P1 F5 90.2(4) . . ?
F16A P1 F14A 89.5(6) . . ?
F16A P1 F0AB 175.5(5) . . ?
F16A P1 F13A 96.6(6) . . ?
F14A P1 F2 90.6(4) . . ?
F14A P1 F0AB 87.6(4) . . ?
F14A P1 F13A 172.6(5) . . ?
F13A P1 F2 93.5(3) . . ?
F13A P1 F0AB 86.1(5) . . ?
N15 C2 C0AA 121.9(3) . . ?
C2AA C0AA C2 121.4(3) . . ?
C5 C0AA C2 119.6(3) . . ?
C5 C0AA C2AA 119.0(3) . . ?
C4 C1AA C2AA 120.1(4) . . ?
O1 C2AA C0AA 122.4(3) . . ?
O1 C2AA C1AA 118.0(4) . . ?
C1AA C2AA C0AA 119.6(4) . . ?
C1AA C4 C6 120.8(4) . . ?
C6 C5 C0AA 120.9(4) . . ?
C5 C6 C4 119.5(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 N2 2.144(3) . ?
Ir1 N3 2.058(3) . ?
Ir1 N5 2.148(3) . ?
Ir1 N6 2.045(3) . ?
Ir1 C8 2.010(3) . ?
Ir1 C13 2.017(3) . ?
N2 C14 1.329(4) . ?
N2 C18 1.367(4) . ?
N3 C11 1.344(5) . ?
N3 C27 1.367(5) . ?
N5 C7 1.329(4) . ?
N5 C29 1.361(4) . ?
N6 C25 1.369(4) . ?
N6 C55 1.340(4) . ?
C7 C16 1.395(5) . ?
C8 C10 1.406(5) . ?
C8 C37 1.392(5) . ?
C10 C25 1.465(5) . ?
C10 C41 1.404(5) . ?
C11 C56 1.385(5) . ?
C13 C26 1.418(5) . ?
C13 C46 1.388(5) . ?
C14 C23 1.398(5) . ?
N15 C21 1.410(4) . ?
N15 C2 1.281(5) . ?
C16 C33 1.368(5) . ?
C18 C28 1.398(4) . ?
C18 C29 1.429(4) . ?
C21 C22 1.355(5) . ?
C21 C28 1.447(5) . ?
C22 C51 1.435(5) . ?
C23 C36 1.367(5) . ?
C25 C32 1.388(5) . ?
C26 C27 1.458(5) . ?
C26 C39 1.398(5) . ?
C27 C30 1.396(5) . ?
C28 C36 1.403(5) . ?
C29 C51 1.407(5) . ?
C30 C65 1.367(7) . ?
C32 C61 1.381(6) . ?
C33 C51 1.410(5) . ?
C37 C38 1.393(5) . ?
C38 C42 1.370(6) . ?
C39 C54 1.369(6) . ?
C41 C42 1.377(6) . ?
C46 C53 1.390(5) . ?
C49 C55 1.381(5) . ?
C49 C61 1.378(6) . ?
C53 C54 1.380(6) . ?
C56 C65 1.370(7) . ?
P1 F14 1.604(6) . ?
P1 F16 1.592(7) . ?
P1 F2 1.600(3) . ?
P1 F5 1.567(3) . ?
P1 F13 1.539(6) . ?
P1 F0AA 1.571(8) . ?
P1 F16A 1.532(7) . ?
P1 F14A 1.578(7) . ?
P1 F0AB 1.625(6) . ?
P1 F13A 1.583(7) . ?
C2 C0AA 1.455(5) . ?
C0AA C2AA 1.396(5) . ?
C0AA C5 1.395(5) . ?
O1 C2AA 1.349(5) . ?
C1AA C2AA 1.395(5) . ?
C1AA C4 1.371(6) . ?
C4 C6 1.381(6) . ?
C5 C6 1.378(5) . ?
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 0.170 0.250 449 78 ' '
2 0.500 -0.170 0.750 449 78 ' '
3 0.000 0.330 0.750 449 78 ' '
4 0.000 0.670 0.250 449 78 ' '
