#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179031 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/29/4122913.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_4122913
loop_
_publ_author_name
'Han, Ying-Feng'
'Zhang, Long'
'Weng, Lin-Hong'
'Jin, Guo-Xin'
_publ_section_title
;
 H2-Initiated Reversible Switching between Two-Dimensional Metallacycles
 and Three-Dimensional Cylinders.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14608
_journal_paper_doi               10.1021/ja508543y
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C74 H96 F12 Ir2 N10 O14 S8'
_chemical_formula_weight         2218.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.5880(10)
_cell_angle_beta                 96.3390(10)
_cell_angle_gamma                108.6200(10)
_cell_formula_units_Z            1
_cell_length_a                   12.2074(8)
_cell_length_b                   12.2637(8)
_cell_length_c                   15.7816(11)
_cell_measurement_reflns_used    7790
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.40
_cell_volume                     2182.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15417
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        3.30
_exptl_absorpt_coefficient_mu    3.329
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_platon_squeeze_details          ' '
_refine_diff_density_max         3.955
_refine_diff_density_min         -1.865
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9391
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1554P)²+0.2347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                8104
_reflns_number_total             9391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja508543y_si_001.cif
_cod_data_source_block           2(Py)2(OTf)4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ir1 Ir 0.23685(2) 0.05467(2) 0.716246(17) 0.02903(14) Uani 1 1 d .
S1 S 0.17628(16) 0.09963(17) 0.85401(12) 0.0318(4) Uani 1 1 d .
S2 S -0.07970(18) -0.0862(2) 1.37243(13) 0.0363(4) Uani 1 1 d .
S3 S 0.6990(2) 0.2404(2) 0.94783(16) 0.0457(5) Uani 1 1 d .
S4 S 0.6925(3) 0.3873(4) 0.5169(4) 0.0919(12) Uani 1 1 d D
N1 N 0.2580(6) 0.3388(6) 0.9047(5) 0.0367(15) Uani 1 1 d .
N2 N 0.3305(6) 0.2541(5) 0.9944(5) 0.0326(14) Uani 1 1 d .
N3 N 0.0978(6) -0.0540(6) 1.2737(5) 0.0321(13) Uani 1 1 d .
N4 N 0.0494(6) -0.2214(6) 1.3154(5) 0.0367(15) Uani 1 1 d .
N5 N 0.3480(6) 0.2291(6) 0.7192(4) 0.0313(13) Uani 1 1 d .
O1 O 0.6240(7) 0.3014(7) 0.9799(6) 0.067(2) Uani 1 1 d .
O2 O 0.6886(8) 0.2231(10) 0.8559(6) 0.076(3) Uani 1 1 d .
O3 O 0.7005(10) 0.1392(8) 0.9822(8) 0.097(4) Uani 1 1 d .
O4 O 0.7511(18) 0.363(2) 0.5844(13) 0.198(9) Uani 1 1 d DU
O5 O 0.5895(12) 0.4175(18) 0.4991(11) 0.142(6) Uani 1 1 d .
O6 O 0.642(2) 0.2734(14) 0.4570(17) 0.165(9) Uani 0.65 1 d PDU
O6' O 0.731(3) 0.509(3) 0.589(3) 0.114(11) Uani 0.35 1 d PU
F1 F 0.8715(9) 0.3815(9) 1.0707(6) 0.109(4) Uani 1 1 d .
F2 F 0.9280(7) 0.2981(10) 0.9646(8) 0.117(4) Uani 1 1 d .
F3 F 0.8645(8) 0.4412(10) 0.9533(8) 0.133(5) Uani 1 1 d .
F4 F 0.7462(13) 0.4771(19) 0.3741(11) 0.202(9) Uani 1 1 d D
F5 F 0.8108(17) 0.5807(12) 0.4796(12) 0.115(5) Uani 0.65 1 d PD
F5' F 0.757(3) 0.337(4) 0.387(2) 0.136(14) Uani 0.35 1 d P
F6 F 0.8933(11) 0.4603(16) 0.4553(13) 0.182(7) Uani 1 1 d .
C1 C 0.2589(6) 0.2349(7) 0.9177(5) 0.0301(15) Uani 1 1 d .
C2 C 0.3753(8) 0.3722(7) 1.0290(6) 0.043(2) Uani 1 1 d .
H2 H 0.4284 0.4089 1.0820 0.051 Uiso 1 1 calc R
C3 C 0.3300(8) 0.4255(7) 0.9739(6) 0.0394(18) Uani 1 1 d .
H3 H 0.3442 0.5074 0.9806 0.047 Uiso 1 1 calc R
C4 C 0.3647(6) 0.1673(7) 1.0372(5) 0.0294(14) Uani 1 1 d .
H4A H 0.4482 0.1784 1.0347 0.035 Uiso 1 1 calc R
H4B H 0.3172 0.0870 1.0055 0.035 Uiso 1 1 calc R
C5 C 0.3473(7) 0.1798(7) 1.1301(5) 0.0306(15) Uani 1 1 d .
C6 C 0.2349(6) 0.1214(7) 1.1514(5) 0.0321(15) Uani 1 1 d .
C7 C 0.2190(6) 0.1306(7) 1.2380(5) 0.0303(15) Uani 1 1 d .
C8 C 0.3119(7) 0.1975(7) 1.3047(5) 0.0364(17) Uani 1 1 d .
C9 C 0.4200(7) 0.2559(8) 1.2835(5) 0.0395(18) Uani 1 1 d .
H9 H 0.4823 0.3035 1.3288 0.047 Uiso 1 1 calc R
C10 C 0.4397(6) 0.2471(7) 1.1989(5) 0.0331(16) Uani 1 1 d .
C11 C 0.1024(7) 0.0636(6) 1.2616(5) 0.0303(15) Uani 1 1 d .
H11A H 0.0910 0.1075 1.3159 0.036 Uiso 1 1 calc R
H11B H 0.0380 0.0567 1.2149 0.036 Uiso 1 1 calc R
C12 C 0.0221(7) -0.1218(7) 1.3170(5) 0.0321(15) Uani 1 1 d .
C13 C 0.1422(9) -0.2148(9) 1.2723(7) 0.048(2) Uani 1 1 d .
H13 H 0.1794 -0.2718 1.2637 0.058 Uiso 1 1 calc R
C14 C 0.1710(7) -0.1116(8) 1.2442(6) 0.0388(18) Uani 1 1 d .
H14 H 0.2303 -0.0841 1.2106 0.047 Uiso 1 1 calc R
C15 C 0.1854(9) 0.3614(10) 0.8356(7) 0.052(2) Uani 1 1 d .
H15A H 0.1740 0.3034 0.7825 0.078 Uiso 1 1 calc R
H15B H 0.2237 0.4403 0.8251 0.078 Uiso 1 1 calc R
H15C H 0.1091 0.3556 0.8524 0.078 Uiso 1 1 calc R
C16 C 0.1365(7) 0.0495(9) 1.0790(6) 0.045(2) Uani 1 1 d .
H16A H 0.0859 -0.0182 1.0987 0.068 Uiso 1 1 calc R
H16B H 0.1687 0.0222 1.0291 0.068 Uiso 1 1 calc R
H16C H 0.0906 0.0976 1.0618 0.068 Uiso 1 1 calc R
C17 C 0.3003(9) 0.2131(10) 1.3996(6) 0.055(3) Uani 1 1 d .
H17A H 0.2598 0.2694 1.4125 0.082 Uiso 1 1 calc R
H17B H 0.3785 0.2426 1.4355 0.082 Uiso 1 1 calc R
H17C H 0.2551 0.1375 1.4125 0.082 Uiso 1 1 calc R
C18 C 0.5630(7) 0.3088(8) 1.1839(7) 0.046(2) Uani 1 1 d .
H18A H 0.5830 0.3938 1.2019 0.069 Uiso 1 1 calc R
H18B H 0.5671 0.2898 1.1221 0.069 Uiso 1 1 calc R
H18C H 0.6185 0.2828 1.2181 0.069 Uiso 1 1 calc R
C19 C -0.0063(10) -0.3164(9) 1.3593(8) 0.054(2) Uani 1 1 d .
H19A H -0.0806 -0.3102 1.3733 0.082 Uiso 1 1 calc R
H19B H 0.0457 -0.3105 1.4130 0.082 Uiso 1 1 calc R
H19C H -0.0214 -0.3921 1.3210 0.082 Uiso 1 1 calc R
C20 C 0.3448(8) 0.2837(8) 0.6500(7) 0.0409(19) Uani 1 1 d .
H20 H 0.2802 0.2511 0.6035 0.049 Uiso 1 1 calc R
C21 C 0.4335(8) 0.3850(9) 0.6465(7) 0.050(2) Uani 1 1 d .
H21 H 0.4314 0.4197 0.5967 0.059 Uiso 1 1 calc R
C22 C 0.5245(9) 0.4359(9) 0.7143(9) 0.059(3) Uani 1 1 d .
H22 H 0.5835 0.5082 0.7136 0.070 Uiso 1 1 calc R
C23 C 0.5292(8) 0.3798(9) 0.7845(8) 0.054(2) Uani 1 1 d .
H23 H 0.5931 0.4123 0.8315 0.064 Uiso 1 1 calc R
C24 C 0.4404(7) 0.2766(8) 0.7855(6) 0.0403(18) Uani 1 1 d .
H24 H 0.4440 0.2383 0.8333 0.048 Uiso 1 1 calc R
C25 C 0.3456(7) -0.0508(8) 0.7560(6) 0.0398(18) Uani 1 1 d .
C26 C 0.2218(8) -0.1239(8) 0.7398(6) 0.045(2) Uani 1 1 d .
C27 C 0.1754(8) -0.1314(7) 0.6480(6) 0.0427(19) Uani 1 1 d .
C28 C 0.2720(9) -0.0621(8) 0.6102(6) 0.0432(19) Uani 1 1 d .
C29 C 0.3738(7) -0.0142(7) 0.6756(6) 0.0377(18) Uani 1 1 d .
C30 C 0.4280(9) -0.0179(9) 0.8432(7) 0.054(3) Uani 1 1 d .
H30A H 0.3820 -0.0234 0.8905 0.080 Uiso 1 1 calc R
H30B H 0.4826 0.0625 0.8504 0.080 Uiso 1 1 calc R
H30C H 0.4723 -0.0719 0.8445 0.080 Uiso 1 1 calc R
C31 C 0.1558(9) -0.1848(10) 0.8001(8) 0.058(3) Uani 1 1 d .
H31A H 0.1728 -0.2572 0.8030 0.087 Uiso 1 1 calc R
H31B H 0.0718 -0.2041 0.7799 0.087 Uiso 1 1 calc R
H31C H 0.1783 -0.1342 0.8579 0.087 Uiso 1 1 calc R
C32 C 0.0563(10) -0.2066(9) 0.6019(7) 0.056(3) Uani 1 1 d .
H32A H 0.0270 -0.1653 0.5612 0.084 Uiso 1 1 calc R
H32B H 0.0035 -0.2243 0.6443 0.084 Uiso 1 1 calc R
H32C H 0.0599 -0.2799 0.5698 0.084 Uiso 1 1 calc R
C33 C 0.2682(11) -0.0497(10) 0.5171(6) 0.053(2) Uani 1 1 d .
H33A H 0.3411 0.0098 0.5108 0.079 Uiso 1 1 calc R
H33B H 0.2014 -0.0258 0.4987 0.079 Uiso 1 1 calc R
H33C H 0.2596 -0.1251 0.4807 0.079 Uiso 1 1 calc R
C34 C 0.4927(9) 0.0584(10) 0.6631(8) 0.061(3) Uani 1 1 d .
H34A H 0.5385 0.0075 0.6491 0.091 Uiso 1 1 calc R
H34B H 0.5327 0.1159 0.7167 0.091 Uiso 1 1 calc R
H34C H 0.4849 0.0996 0.6154 0.091 Uiso 1 1 calc R
C35 C 0.8465(10) 0.3439(10) 0.9863(9) 0.063(3) Uani 1 1 d .
C36 C 0.7866(12) 0.4598(13) 0.4553(12) 0.099(6) Uani 1 1 d D
C37 C 0.871(2) 0.627(2) 0.7233(14) 0.118(7) Uani 1 1 d .
H37A H 0.9123 0.7121 0.7331 0.177 Uiso 1 1 calc R
H37B H 0.7955 0.6072 0.6851 0.177 Uiso 1 1 calc R
H37C H 0.9185 0.5858 0.6959 0.177 Uiso 1 1 calc R
O7 O 0.8523(18) 0.5948(19) 0.8007(15) 0.171(8) Uani 1 1 d D
H7' H 0.805(12) 0.525(6) 0.793(12) 0.10(6) Uiso 1 1 d 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'
S S 0.1246 0.1234 '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
N5 Ir1 C28 107.8(3) . .
N5 Ir1 C29 90.6(3) . .
C28 Ir1 C29 37.6(3) . .
N5 Ir1 C27 146.2(3) . .
C28 Ir1 C27 38.6(4) . .
C29 Ir1 C27 63.8(3) . .
N5 Ir1 C26 147.5(3) . .
C28 Ir1 C26 64.3(3) . .
C29 Ir1 C26 63.8(3) . .
C27 Ir1 C26 38.8(3) . .
N5 Ir1 C25 109.4(3) . .
C28 Ir1 C25 63.7(3) . .
C29 Ir1 C25 38.0(3) . .
C27 Ir1 C25 64.2(3) . .
C26 Ir1 C25 38.2(3) . .
N5 Ir1 S2 90.36(18) . 2_557
C28 Ir1 S2 94.9(3) . 2_557
C29 Ir1 S2 129.2(2) . 2_557
C27 Ir1 S2 90.0(3) . 2_557
C26 Ir1 S2 120.9(2) . 2_557
C25 Ir1 S2 154.1(2) . 2_557
N5 Ir1 S1 95.34(18) . .
C28 Ir1 S1 154.1(3) . .
C29 Ir1 S1 134.0(2) . .
C27 Ir1 S1 118.2(3) . .
C26 Ir1 S1 89.9(3) . .
C25 Ir1 S1 98.2(2) . .
S2 Ir1 S1 96.36(7) 2_557 .
C1 S1 Ir1 115.3(3) . .
C12 S2 Ir1 115.4(3) . 2_557
O2 S3 O3 113.7(7) . .
O2 S3 O1 112.1(6) . .
O3 S3 O1 117.4(7) . .
O2 S3 C35 103.8(6) . .
O3 S3 C35 103.5(6) . .
O1 S3 C35 104.5(5) . .
O4 S4 O5 137.5(13) . .
O4 S4 O6 103.0(15) . .
O5 S4 O6 93.2(14) . .
O4 S4 O6' 77.3(18) . .
O5 S4 O6' 81.3(15) . .
O6 S4 O6' 172(2) . .
O4 S4 C36 110.9(10) . .
O5 S4 C36 104.9(8) . .
O6 S4 C36 98.6(14) . .
O6' S4 C36 89.0(17) . .
C1 N1 C3 109.5(7) . .
C1 N1 C15 126.7(8) . .
C3 N1 C15 123.5(8) . .
C1 N2 C2 109.8(7) . .
C1 N2 C4 128.3(6) . .
C2 N2 C4 121.8(7) . .
C12 N3 C14 109.6(7) . .
C12 N3 C11 124.9(7) . .
C14 N3 C11 125.5(7) . .
C12 N4 C13 109.8(7) . .
C12 N4 C19 124.6(8) . .
C13 N4 C19 125.4(8) . .
C24 N5 C20 119.0(7) . .
C24 N5 Ir1 116.8(5) . .
C20 N5 Ir1 122.8(6) . .
N1 C1 N2 106.6(7) . .
N1 C1 S1 127.0(6) . .
N2 C1 S1 126.2(6) . .
C3 C2 N2 106.8(8) . .
C2 C3 N1 107.3(8) . .
N2 C4 C5 111.4(6) . .
C10 C5 C6 118.1(7) . .
C10 C5 C4 121.8(7) . .
C6 C5 C4 120.0(7) . .
C7 C6 C5 120.2(7) . .
C7 C6 C16 121.2(7) . .
C5 C6 C16 118.6(7) . .
C6 C7 C8 120.4(7) . .
C6 C7 C11 120.6(7) . .
C8 C7 C11 118.9(7) . .
C9 C8 C7 119.1(8) . .
C9 C8 C17 117.6(8) . .
C7 C8 C17 123.2(8) . .
C10 C9 C8 122.1(7) . .
C9 C10 C5 120.0(7) . .
C9 C10 C18 117.6(7) . .
C5 C10 C18 122.5(8) . .
N3 C11 C7 111.1(6) . .
N3 C12 N4 106.1(7) . .
N3 C12 S2 127.8(6) . .
N4 C12 S2 125.8(6) . .
C14 C13 N4 107.2(8) . .
C13 C14 N3 107.2(8) . .
N5 C20 C21 121.1(9) . .
C22 C21 C20 120.4(9) . .
C21 C22 C23 118.8(9) . .
C24 C23 C22 119.6(10) . .
N5 C24 C23 121.0(9) . .
C29 C25 C26 107.6(8) . .
C29 C25 C30 127.0(8) . .
C26 C25 C30 125.4(9) . .
C29 C25 Ir1 70.3(5) . .
C26 C25 Ir1 70.8(5) . .
C30 C25 Ir1 123.4(6) . .
C31 C26 C25 127.5(9) . .
C31 C26 C27 125.0(8) . .
C25 C26 C27 107.4(8) . .
C31 C26 Ir1 126.7(8) . .
C25 C26 Ir1 71.0(5) . .
C27 C26 Ir1 70.2(5) . .
C28 C27 C26 107.0(8) . .
C28 C27 C32 127.3(9) . .
C26 C27 C32 125.3(9) . .
C28 C27 Ir1 70.3(5) . .
C26 C27 Ir1 71.0(5) . .
C32 C27 Ir1 129.0(7) . .
C29 C28 C27 108.6(8) . .
C29 C28 C33 125.1(9) . .
C27 C28 C33 126.2(9) . .
C29 C28 Ir1 71.5(5) . .
C27 C28 Ir1 71.2(5) . .
C33 C28 Ir1 126.5(7) . .
C28 C29 C25 109.3(8) . .
C28 C29 C34 125.7(9) . .
C25 C29 C34 124.9(9) . .
C28 C29 Ir1 71.0(5) . .
C25 C29 Ir1 71.7(5) . .
C34 C29 Ir1 125.4(7) . .
F1 C35 F3 104.6(11) . .
F1 C35 F2 106.7(12) . .
F3 C35 F2 107.2(12) . .
F1 C35 S3 114.2(9) . .
F3 C35 S3 111.7(9) . .
F2 C35 S3 111.9(9) . .
F6 C36 F4 107.4(18) . .
F6 C36 F5 98.8(15) . .
F4 C36 F5 83.4(14) . .
F6 C36 F5' 81.8(18) . .
F4 C36 F5' 73.0(17) . .
F5 C36 F5' 155(2) . .
F6 C36 S4 125.0(12) . .
F4 C36 S4 121.5(11) . .
F5 C36 S4 109.8(13) . .
F5' C36 S4 89.3(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N5 2.127(7) .
Ir1 C28 2.206(9) .
Ir1 C29 2.214(7) .
Ir1 C27 2.219(8) .
Ir1 C26 2.230(10) .
Ir1 C25 2.232(8) .
Ir1 S2 2.415(2) 2_557
Ir1 S1 2.4155(19) .
S1 C1 1.729(8) .
S2 C12 1.725(8) .
S2 Ir1 2.415(2) 2_557
S3 O2 1.420(9) .
S3 O3 1.432(9) .
S3 O1 1.443(7) .
S3 C35 1.814(12) .
S4 O4 1.343(13) .
S4 O5 1.431(15) .
S4 O6 1.467(16) .
S4 O6' 1.64(3) .
S4 C36 1.704(19) .
N1 C1 1.323(11) .
N1 C3 1.392(11) .
N1 C15 1.444(12) .
N2 C1 1.354(10) .
N2 C2 1.373(10) .
N2 C4 1.485(10) .
N3 C12 1.353(10) .
N3 C14 1.381(10) .
N3 C11 1.467(10) .
N4 C12 1.362(10) .
N4 C13 1.371(13) .
N4 C19 1.463(11) .
N5 C24 1.358(11) .
N5 C20 1.366(11) .
F1 C35 1.309(16) .
F2 C35 1.341(14) .
F3 C35 1.337(15) .
F4 C36 1.392(15) .
F5 C36 1.399(15) .
F5' C36 1.62(5) .
F6 C36 1.300(18) .
C2 C3 1.337(14) .
C4 C5 1.496(11) .
C5 C10 1.415(10) .
C5 C6 1.433(11) .
C6 C7 1.394(11) .
C6 C16 1.499(10) .
C7 C8 1.397(11) .
C7 C11 1.517(10) .
C8 C9 1.390(12) .
C8 C17 1.510(13) .
C9 C10 1.376(12) .
C10 C18 1.516(11) .
C13 C14 1.356(13) .
C20 C21 1.376(13) .
C21 C22 1.364(16) .
C22 C23 1.395(16) .
C23 C24 1.382(13) .
C25 C29 1.448(13) .
C25 C26 1.460(12) .
C25 C30 1.529(13) .
C26 C31 1.451(14) .
C26 C27 1.476(13) .
C27 C28 1.461(13) .
C27 C32 1.484(14) .
C28 C29 1.423(13) .
C28 C33 1.498(13) .
C29 C34 1.492(13) .
C37 O7 1.36(3) .
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
1 0.108 0.558 0.738 9.4 1.1
2 0.892 0.442 0.262 9.4 1.1
