#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179031 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/29/4122917.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_4122917
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            'C62 H90 F12 Ir2 N8 O18 S8'
_chemical_formula_weight         2104.29
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 104.866(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3564(10)
_cell_length_b                   27.465(3)
_cell_length_c                   13.0954(12)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.25
_cell_volume                     3947.8(7)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_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  0.0536
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28781
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_min         1.483
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were three 
 disordered methanol molecules which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;
_refine_diff_density_max         1.243
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8978
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1135P)²+0.7136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6081
_reflns_number_total             8978
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja508543y_si_001.cif
_cod_data_source_block           7(OTf)4
_cod_original_cell_volume        3947.8(6)
_cod_database_code               4122917
#BEGIN Tags that were not found in dictionaries:
_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   0.710
_shelx_estimated_absorpt_t_max   0.898
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_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 0.27348(2) 0.11059(2) 0.10296(2) 0.03694(12) Uani 1 1 d . . . A 4
S1 S 0.29653(14) 0.10399(6) -0.06523(15) 0.0339(4) Uani 1 1 d . . . A 4
S2 S 0.86605(13) -0.04744(6) -0.06744(12) 0.0283(3) Uani 1 1 d . . . A 4
N1 N 0.3445(6) 0.1920(3) -0.1385(7) 0.067(2) Uani 1 1 d . . . A 4
N2 N 0.5084(5) 0.14802(19) -0.0926(5) 0.0345(13) Uani 1 1 d . . . A 4
N3 N 0.8502(4) 0.00701(19) 0.1051(4) 0.0277(11) Uani 1 1 d . . . A 4
N4 N 0.9740(5) -0.0530(2) 0.1453(5) 0.0349(13) Uani 1 1 d . . . A 4
C1 C 0.3863(6) 0.1501(2) -0.0960(7) 0.0450(19) Uani 1 1 d . . . A 4
C2 C 0.4392(8) 0.2180(3) -0.1626(9) 0.069(3) Uani 1 1 d . . . A 4
H2 H 0.4338 0.2495 -0.1931 0.082 Uiso 1 1 calc R U . A 4
C3 C 0.5399(7) 0.1901(3) -0.1345(7) 0.050(2) Uani 1 1 d . . . A 4
H3 H 0.6184 0.1983 -0.1423 0.061 Uiso 1 1 calc R U . A 4
C4 C 0.5937(6) 0.1107(2) -0.0457(6) 0.0306(14) Uani 1 1 d . . . A 4
C5 C 0.5691(6) 0.0626(2) -0.0656(5) 0.0320(14) Uani 1 1 d . . . A 4
H5 H 0.4946 0.0531 -0.1132 0.038 Uiso 1 1 calc R U . A 4
C6 C 0.6524(5) 0.0272(2) -0.0167(5) 0.0308(14) Uani 1 1 d . . . A 4
H6 H 0.6345 -0.0064 -0.0285 0.037 Uiso 1 1 calc R U . A 4
C7 C 0.7612(5) 0.0420(2) 0.0490(5) 0.0290(13) Uani 1 1 d . . . A 4
C8 C 0.7891(6) 0.0907(2) 0.0678(6) 0.0338(14) Uani 1 1 d . . . A 4
H8 H 0.8656 0.1003 0.1123 0.041 Uiso 1 1 calc R U . A 4
C9 C 0.7021(6) 0.1260(3) 0.0199(6) 0.0364(16) Uani 1 1 d . . . A 4
H9 H 0.7182 0.1597 0.0328 0.044 Uiso 1 1 calc R U . A 4
C10 C 0.8955(5) -0.0315(2) 0.0651(5) 0.0261(13) Uani 1 1 d . . . A 4
C11 C 0.9804(7) -0.0276(3) 0.2369(6) 0.0462(19) Uani 1 1 d . . . A 4
H11 H 1.0311 -0.0349 0.3050 0.055 Uiso 1 1 calc R U . A 4
C12 C 0.9025(7) 0.0090(3) 0.2120(6) 0.0416(17) Uani 1 1 d . . . A 4
H12 H 0.8856 0.0324 0.2597 0.050 Uiso 1 1 calc R U . A 4
C13 C 0.2217(10) 0.2094(5) -0.1636(15) 0.107(5) Uani 1 1 d . U . A 4
H13A H 0.2220 0.2454 -0.1585 0.129 Uiso 1 1 calc R U . A 4
H13B H 0.1798 0.1964 -0.1119 0.129 Uiso 1 1 calc R U . A 4
C14 C 0.1527(12) 0.1940(6) -0.2748(17) 0.151(8) Uani 1 1 d . U . A 4
H14A H 0.0691 0.2064 -0.2903 0.226 Uiso 1 1 calc R U . A 4
H14B H 0.1513 0.1584 -0.2795 0.226 Uiso 1 1 calc R U . A 4
H14C H 0.1936 0.2073 -0.3261 0.226 Uiso 1 1 calc R U . A 4
C15 C 1.0382(7) -0.0987(3) 0.1395(7) 0.049(2) Uani 1 1 d . . . A 4
H15A H 1.0333 -0.1063 0.0646 0.059 Uiso 1 1 calc R U . A 4
H15B H 0.9983 -0.1254 0.1687 0.059 Uiso 1 1 calc R U . A 4
C16 C 1.1714(8) -0.0952(4) 0.2011(7) 0.067(3) Uani 1 1 d . . . A 4
H16A H 1.2110 -0.0688 0.1722 0.101 Uiso 1 1 calc R U . A 4
H16B H 1.2126 -0.1260 0.1950 0.101 Uiso 1 1 calc R U . A 4
H16C H 1.1763 -0.0886 0.2756 0.101 Uiso 1 1 calc R U . A 4
C17 C 0.2934(10) 0.1092(5) 0.2727(8) 0.077(4) Uani 1 1 d . U . A 4
C18 C 0.4142(9) 0.1108(5) 0.2485(8) 0.077(4) Uani 1 1 d . U . A 4
C19 C 0.4199(7) 0.1560(4) 0.1952(8) 0.070(3) Uani 1 1 d . U . A 4
C20 C 0.3070(10) 0.1803(4) 0.1813(11) 0.093(4) Uani 1 1 d . U . A 4
C21 C 0.2302(9) 0.1517(4) 0.2295(10) 0.082(4) Uani 1 1 d . U . A 4
C22 C 0.2576(11) 0.0682(6) 0.3303(8) 0.111(5) Uani 1 1 d . U . A 4
H22A H 0.1738 0.0730 0.3355 0.167 Uiso 1 1 calc R U . A 4
H22B H 0.3125 0.0664 0.4013 0.167 Uiso 1 1 calc R U . A 4
H22C H 0.2625 0.0378 0.2923 0.167 Uiso 1 1 calc R U . A 4
C23 C 0.5113(10) 0.0758(6) 0.2742(9) 0.098(4) Uani 1 1 d . U . A 4
H23A H 0.5607 0.0783 0.2230 0.147 Uiso 1 1 calc R U . A 4
H23B H 0.4769 0.0430 0.2716 0.147 Uiso 1 1 calc R U . A 4
H23C H 0.5625 0.0823 0.3453 0.147 Uiso 1 1 calc R U . A 4
C24 C 0.5295(8) 0.1757(4) 0.1663(9) 0.082(4) Uani 1 1 d . U . A 4
H24A H 0.5125 0.1786 0.0893 0.124 Uiso 1 1 calc R U . A 4
H24B H 0.5985 0.1537 0.1922 0.124 Uiso 1 1 calc R U . A 4
H24C H 0.5493 0.2079 0.1986 0.124 Uiso 1 1 calc R U . A 4
C25 C 0.2711(12) 0.2297(4) 0.1253(14) 0.141(7) Uani 1 1 d . U . A 4
H25A H 0.3272 0.2374 0.0819 0.212 Uiso 1 1 calc R U . A 4
H25B H 0.2754 0.2552 0.1783 0.212 Uiso 1 1 calc R U . A 4
H25C H 0.1878 0.2276 0.0801 0.212 Uiso 1 1 calc R U . A 4
C26 C 0.1025(10) 0.1672(5) 0.2340(12) 0.113(5) Uani 1 1 d . U . A 4
H26A H 0.0433 0.1427 0.1986 0.170 Uiso 1 1 calc R U . A 4
H26B H 0.0826 0.1987 0.1984 0.170 Uiso 1 1 calc R U . A 4
H26C H 0.0998 0.1703 0.3079 0.170 Uiso 1 1 calc R U . A 4
S3 S 0.8895(4) 0.08974(15) 0.4570(3) 0.0440(11) Uani 0.516(6) 1 d D . P B 1
O1 O 0.9978(13) 0.0826(5) 0.4218(14) 0.081(4) Uani 0.516(6) 1 d . . P B 1
O2 O 0.9025(17) 0.0894(7) 0.5674(11) 0.088(5) Uani 0.516(6) 1 d . . P B 1
O3 O 0.7880(11) 0.0646(6) 0.3974(14) 0.090(5) Uani 0.516(6) 1 d . . P B 1
C27 C 0.8500(14) 0.1510(5) 0.4180(13) 0.0466(12) Uani 0.516(6) 1 d D . P B 1
F1 F 0.841(4) 0.1599(11) 0.316(2) 0.081(5) Uani 0.516(6) 1 d D . P B 1
F2 F 0.7483(12) 0.1656(4) 0.4402(12) 0.090(4) Uani 0.516(6) 1 d D . P B 1
F3 F 0.9319(17) 0.1838(5) 0.4641(13) 0.115(6) Uani 0.516(6) 1 d D . P B 1
S4 S 0.4000(3) 0.26178(14) 0.4059(3) 0.0368(11) Uani 0.498(5) 1 d . . P C 1
O4 O 0.2814(10) 0.2647(5) 0.3377(10) 0.058(4) Uani 0.498(5) 1 d . . P C 1
O5 O 0.4513(17) 0.3049(6) 0.4609(12) 0.062(4) Uani 0.498(5) 1 d . . P C 1
O6 O 0.4859(9) 0.2361(5) 0.3623(9) 0.057(3) Uani 0.498(5) 1 d . . P C 1
C28 C 0.3750(18) 0.2235(6) 0.5124(13) 0.050(4) Uani 0.498(5) 1 d . . P C 1
F4 F 0.2996(14) 0.2454(6) 0.5592(10) 0.088(4) Uani 0.498(5) 1 d . . P C 1
F5 F 0.337(3) 0.1809(9) 0.4683(15) 0.102(9) Uani 0.498(5) 1 d . . P C 1
F6 F 0.4761(14) 0.2145(6) 0.5836(12) 0.079(4) Uani 0.498(5) 1 d . . P C 1
S3' S 0.8520(4) 0.13390(17) 0.3863(4) 0.0466(12) Uani 0.484(6) 1 d D . P B 2
O1' O 0.821(6) 0.1733(15) 0.315(3) 0.081(5) Uani 0.484(6) 1 d D U P B 2
O2' O 0.895(3) 0.0946(5) 0.3526(13) 0.123(8) Uani 0.484(6) 1 d . U P B 2
O3' O 0.757(2) 0.1236(14) 0.430(2) 0.154(11) Uani 0.484(6) 1 d . U P B 2
C27' C 0.962(2) 0.1552(8) 0.5020(16) 0.063(5) Uani 0.484(6) 1 d . U P B 2
F1' F 1.0693(12) 0.1669(7) 0.4801(11) 0.110(6) Uani 0.484(6) 1 d . . P B 2
F2' F 0.9244(17) 0.1930(7) 0.5409(13) 0.121(7) Uani 0.484(6) 1 d . U P B 2
F3' F 0.9809(19) 0.1201(8) 0.5778(12) 0.123(7) Uani 0.484(6) 1 d . . P B 2
S4' S 0.3997(3) 0.26830(13) 0.5009(3) 0.0359(10) Uani 0.502(5) 1 d . . P C 2
O4' O 0.5080(15) 0.2956(6) 0.5002(13) 0.061(4) Uani 0.502(5) 1 d . . P C 2
O5' O 0.3049(11) 0.2686(5) 0.4058(11) 0.062(4) Uani 0.502(5) 1 d . . P C 2
O6' O 0.3625(13) 0.2755(5) 0.5953(9) 0.055(3) Uani 0.502(5) 1 d . . P C 2
C28' C 0.4499(15) 0.2058(6) 0.5119(12) 0.056(5) Uani 0.502(5) 1 d D U P C 2
F4' F 0.357(2) 0.1751(8) 0.5133(19) 0.093(7) Uani 0.502(5) 1 d D U P C 2
F5' F 0.5026(12) 0.1942(6) 0.4319(8) 0.094(5) Uani 0.502(5) 1 d D U P C 2
F6' F 0.5417(12) 0.1992(4) 0.5979(9) 0.059(3) Uani 0.502(5) 1 d D U P C 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'
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_3
C18 Ir1 C20 64.9(5) .
C18 Ir1 C21 65.4(5) .
C20 Ir1 C21 38.8(4) .
C18 Ir1 C17 40.2(4) .
C20 Ir1 C17 64.6(5) .
C21 Ir1 C17 37.9(5) .
C18 Ir1 C19 38.6(4) .
C20 Ir1 C19 38.1(4) .
C21 Ir1 C19 64.4(3) .
C17 Ir1 C19 65.1(4) .
C18 Ir1 S1 127.6(3) .
C20 Ir1 S1 118.5(3) .
C21 Ir1 S1 151.9(4) .
C17 Ir1 S1 166.7(3) .
C19 Ir1 S1 108.6(3) .
C18 Ir1 S2 119.7(3) 3_655
C20 Ir1 S2 142.0(2) 3_655
C21 Ir1 S2 105.5(2) 3_655
C17 Ir1 S2 94.5(3) 3_655
C19 Ir1 S2 157.8(3) 3_655
S1 Ir1 S2 89.35(6) 3_655
C1 S1 Ir1 112.6(3) .
C10 S2 Ir1 109.6(2) 3_655
C1 N1 C2 109.3(6) .
C1 N1 C13 128.0(7) .
C2 N1 C13 122.6(8) .
C3 N2 C1 108.5(6) .
C3 N2 C4 124.0(5) .
C1 N2 C4 127.4(5) .
C10 N3 C12 108.7(5) .
C10 N3 C7 127.7(5) .
C12 N3 C7 123.6(5) .
C10 N4 C11 109.8(6) .
C10 N4 C15 125.6(6) .
C11 N4 C15 124.5(6) .
N1 C1 N2 107.5(6) .
N1 C1 S1 124.6(5) .
N2 C1 S1 127.5(5) .
C3 C2 N1 107.3(7) .
C2 C3 N2 107.4(6) .
C5 C4 C9 121.5(6) .
C5 C4 N2 121.9(6) .
C9 C4 N2 116.6(6) .
C4 C5 C6 120.5(6) .
C7 C6 C5 118.5(6) .
C6 C7 C8 121.8(6) .
C6 C7 N3 121.3(6) .
C8 C7 N3 116.9(5) .
C7 C8 C9 118.9(6) .
C4 C9 C8 118.8(6) .
N4 C10 N3 106.7(6) .
N4 C10 S2 126.6(5) .
N3 C10 S2 126.5(5) .
C12 C11 N4 106.8(6) .
C11 C12 N3 107.9(6) .
N1 C13 C14 110.9(12) .
N4 C15 C16 111.1(7) .
C21 C17 C22 131.4(10) .
C21 C17 C18 107.0(10) .
C22 C17 C18 121.6(13) .
C21 C17 Ir1 70.5(6) .
C22 C17 Ir1 124.5(7) .
C18 C17 Ir1 68.9(5) .
C19 C18 C23 124.5(10) .
C19 C18 C17 106.8(11) .
C23 C18 C17 128.7(13) .
C19 C18 Ir1 71.8(6) .
C23 C18 Ir1 123.9(7) .
C17 C18 Ir1 70.9(6) .
C20 C19 C18 108.6(8) .
C20 C19 C24 125.6(11) .
C18 C19 C24 125.7(10) .
C20 C19 Ir1 70.2(5) .
C18 C19 Ir1 69.6(5) .
C24 C19 Ir1 129.5(6) .
C19 C20 C21 108.6(12) .
C19 C20 C25 126.5(10) .
C21 C20 C25 124.9(11) .
C19 C20 Ir1 71.7(5) .
C21 C20 Ir1 70.8(5) .
C25 C20 Ir1 124.0(9) .
C17 C21 C20 109.0(9) .
C17 C21 C26 127.3(11) .
C20 C21 C26 123.7(13) .
C17 C21 Ir1 71.5(5) .
C20 C21 Ir1 70.4(5) .
C26 C21 Ir1 125.5(8) .
O3 S3 O2 114.9(12) .
O3 S3 O1 114.0(9) .
O2 S3 O1 117.0(11) .
O3 S3 C27 101.3(9) .
O2 S3 C27 104.6(9) .
O1 S3 C27 102.2(9) .
F2 C27 F3 104.2(15) .
F2 C27 F1 109(2) .
F3 C27 F1 101(3) .
F2 C27 S3 113.1(11) .
F3 C27 S3 114.6(13) .
F1 C27 S3 114.0(14) .
O4 S4 O5 118.1(10) .
O4 S4 O6 114.3(7) .
O5 S4 O6 112.1(10) .
O4 S4 C28 101.8(9) .
O5 S4 C28 102.4(8) .
O6 S4 C28 106.0(8) .
F6 C28 F4 108.2(16) .
F6 C28 F5 106(2) .
F4 C28 F5 115(2) .
F6 C28 S4 112.0(13) .
F4 C28 S4 109.8(13) .
F5 C28 S4 105.8(13) .
O2' S3' O3' 112(2) .
O2' S3' O1' 117.4(19) .
O3' S3' O1' 110(3) .
O2' S3' C27' 108.3(13) .
O3' S3' C27' 99.5(14) .
O1' S3' C27' 108(3) .
F2' C27' F1' 107(2) .
F2' C27' F3' 107(2) .
F1' C27' F3' 110(2) .
F2' C27' S3' 111.6(16) .
F1' C27' S3' 111.5(15) .
F3' C27' S3' 109.3(16) .
O6' S4' O5' 115.8(8) .
O6' S4' O4' 112.2(10) .
O5' S4' O4' 116.5(9) .
O6' S4' C28' 102.8(7) .
O5' S4' C28' 103.2(8) .
O4' S4' C28' 104.1(9) .
F6' C28' F4' 110.2(17) .
F6' C28' F5' 102.3(13) .
F4' C28' F5' 111.1(16) .
F6' C28' S4' 111.1(11) .
F4' C28' S4' 111.2(15) .
F5' C28' S4' 110.7(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C18 2.150(10) .
Ir1 C20 2.158(9) .
Ir1 C21 2.163(8) .
Ir1 C17 2.176(10) .
Ir1 C19 2.179(7) .
Ir1 S1 2.2908(19) .
Ir1 S2 2.3147(15) 3_655
S1 C1 1.736(6) .
S2 C10 1.737(6) .
S2 Ir1 2.3147(15) 3_655
N1 C1 1.312(9) .
N1 C2 1.393(10) .
N1 C13 1.431(11) .
N2 C3 1.367(8) .
N2 C1 1.377(8) .
N2 C4 1.435(8) .
N3 C10 1.340(8) .
N3 C12 1.374(9) .
N3 C7 1.451(8) .
N4 C10 1.329(8) .
N4 C11 1.373(10) .
N4 C15 1.462(9) .
C2 C3 1.346(11) .
C4 C5 1.363(9) .
C4 C9 1.373(10) .
C5 C6 1.392(9) .
C6 C7 1.373(8) .
C7 C8 1.382(9) .
C8 C9 1.410(10) .
C11 C12 1.322(11) .
C13 C14 1.53(2) .
C15 C16 1.524(12) .
C17 C21 1.411(18) .
C17 C22 1.470(18) .
C17 C18 1.487(13) .
C18 C19 1.433(16) .
C18 C23 1.436(17) .
C19 C20 1.416(15) .
C19 C24 1.492(11) .
C20 C21 1.434(14) .
C20 C25 1.55(2) .
C21 C26 1.527(13) .
S3 O3 1.397(14) .
S3 O2 1.416(14) .
S3 O1 1.433(13) .
S3 C27 1.782(14) .
C27 F2 1.323(15) .
C27 F3 1.324(15) .
C27 F1 1.340(18) .
S4 O4 1.414(13) .
S4 O5 1.431(15) .
S4 O6 1.436(10) .
S4 C28 1.826(17) .
C28 F6 1.30(2) .
C28 F4 1.32(2) .
C28 F5 1.33(3) .
S3' O2' 1.306(17) .
S3' O3' 1.381(18) .
S3' O1' 1.415(18) .
S3' C27' 1.80(2) .
C27' F2' 1.28(3) .
C27' F1' 1.36(3) .
C27' F3' 1.36(3) .
S4' O6' 1.419(11) .
S4' O5' 1.422(14) .
S4' O4' 1.443(16) .
S4' C28' 1.802(17) .
C28' F6' 1.337(16) .
C28' F4' 1.359(17) .
C28' F5' 1.371(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
1 0.000 0.500 0.000 248.7 97.2
2 0.500 0.000 0.500 248.7 98.0
