#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:03:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179031 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/29/4122916.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_4122916
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            'C76 H90 F12 Ir2 N8 O16 S8'
_chemical_formula_weight         2240.43
_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                 99.5550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3964(9)
_cell_length_b                   21.3342(16)
_cell_length_c                   16.4768(12)
_cell_measurement_reflns_used    7329
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.28
_cell_volume                     4297.1(5)
_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 0.994
_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  0.0425
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32345
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_min         1.909
_exptl_absorpt_coefficient_mu    3.383
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were two disordered
 methanol molecules which could not be restrained properly.
 Therefore, SQUEEZE algorithm was used to omit it. 
;
_refine_diff_density_max         1.552
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         10226
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[σ²(Fo²)+(0.0519P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0964
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7701
_reflns_number_total             10226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja508543y_si_001.cif
_cod_data_source_block           6(OTf)4
_cod_database_code               4122916
#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   0.849
_shelx_estimated_absorpt_t_max   0.877
_shelxl_version_number           2013-2
#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 0.70645(2) 0.12830(2) 0.70211(2) 0.02369(6) Uani 1 1 d . . . . .
N1 N 1.0458(3) 0.16468(17) 0.7871(2) 0.0298(8) Uani 1 1 d . . . . .
N2 N 1.0089(3) 0.13930(19) 0.6581(2) 0.0352(9) Uani 1 1 d . . . . .
N3 N 1.2505(3) 0.05840(15) 1.2200(2) 0.0244(7) Uani 1 1 d . . . . .
N4 N 1.2350(3) 0.05842(16) 1.3486(2) 0.0300(8) Uani 1 1 d . . . . .
S1 S 0.84183(10) 0.20388(5) 0.71296(8) 0.0374(3) Uani 1 1 d . . . . .
S2 S 1.16366(9) -0.05111(5) 1.27099(7) 0.0287(2) Uani 1 1 d . . . . .
S4 S 0.81520(14) 0.05177(8) 0.36919(9) 0.0598(4) Uani 1 1 d . . . . .
O4 O 0.8878(4) 0.0098(2) 0.4201(3) 0.0805(15) Uani 1 1 d . . . . .
O5 O 0.7605(4) 0.0962(3) 0.4099(3) 0.0915(16) Uani 1 1 d . . . . .
O6 O 0.7448(4) 0.0226(3) 0.3012(3) 0.0892(16) Uani 1 1 d . . . . .
F4 F 0.9742(3) 0.12992(18) 0.3735(3) 0.0799(12) Uani 1 1 d . . . . .
F5 F 0.9648(4) 0.0616(2) 0.2786(2) 0.0963(14) Uani 1 1 d . . . . .
F6 F 0.8557(4) 0.1372(3) 0.2663(3) 0.1178(19) Uani 1 1 d . . . . .
C1 C 0.9683(4) 0.1684(2) 0.7192(3) 0.0304(10) Uani 1 1 d . . . . .
C2 C 1.1104(4) 0.1155(3) 0.6877(3) 0.0426(12) Uani 1 1 d . . . . .
H2 H 1.1558 0.0920 0.6578 0.051 Uiso 1 1 calc R U . . .
C3 C 1.1335(4) 0.1321(2) 0.7683(3) 0.0424(12) Uani 1 1 d . . . . .
H3 H 1.1990 0.1228 0.8051 0.051 Uiso 1 1 calc R U . . .
C4 C 1.0412(4) 0.1966(2) 0.8653(2) 0.0349(11) Uani 1 1 d . . . . .
H4A H 0.9638 0.2046 0.8702 0.042 Uiso 1 1 calc R U . . .
H4B H 1.0787 0.2376 0.8657 0.042 Uiso 1 1 calc R U . . .
C5 C 1.0951(4) 0.1578(2) 0.9387(3) 0.0302(10) Uani 1 1 d . . . . .
C6 C 1.0320(4) 0.11881(18) 0.9798(2) 0.0263(9) Uani 1 1 d . . . . .
C7 C 0.9161(4) 0.1154(2) 0.9589(3) 0.0358(11) Uani 1 1 d . . . . .
H7 H 0.8801 0.1382 0.9126 0.043 Uiso 1 1 calc R U . . .
C8 C 0.8542(4) 0.0793(2) 1.0048(3) 0.0383(11) Uani 1 1 d . . . . .
H8 H 0.7766 0.0789 0.9916 0.046 Uiso 1 1 calc R U . . .
C9 C 0.9085(4) 0.0436(2) 1.0710(3) 0.0347(10) Uani 1 1 d . . . . .
H9 H 0.8667 0.0184 1.1019 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0170(4) 0.0442(2) 1.0913(2) 0.0276(9) Uani 1 1 d . . . . .
H10 H 1.0509 0.0191 1.1359 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0833(4) 0.08144(18) 1.0482(2) 0.0249(9) Uani 1 1 d . . . . .
C12 C 1.1981(4) 0.08341(19) 1.0704(2) 0.0257(9) Uani 1 1 d . . . . .
C13 C 1.2608(4) 0.12533(18) 1.0319(2) 0.0253(8) Uani 1 1 d . . . . .
C14 C 1.3768(4) 0.1328(2) 1.0574(3) 0.0354(10) Uani 1 1 d . . . . .
H14 H 1.4134 0.1071 1.1005 0.042 Uiso 1 1 calc R U . . .
C15 C 1.4350(5) 0.1751(3) 1.0221(3) 0.0448(13) Uani 1 1 d . . . . .
H15 H 1.5113 0.1794 1.0410 0.054 Uiso 1 1 calc R U . . .
C16 C 1.3835(5) 0.2130(2) 0.9574(3) 0.0442(12) Uani 1 1 d . . . . .
H16 H 1.4252 0.2426 0.9327 0.053 Uiso 1 1 calc R U . . .
C17 C 1.2759(5) 0.2075(2) 0.9304(3) 0.0390(11) Uani 1 1 d . . . . .
H17 H 1.2430 0.2336 0.8864 0.047 Uiso 1 1 calc R U . . .
C18 C 1.2079(4) 0.16367(19) 0.9652(2) 0.0268(9) Uani 1 1 d . . . . .
C19 C 1.2534(4) 0.03781(19) 1.1349(2) 0.0265(9) Uani 1 1 d . . . . .
H19A H 1.2169 -0.0035 1.1259 0.032 Uiso 1 1 calc R U . . .
H19B H 1.3306 0.0324 1.1277 0.032 Uiso 1 1 calc R U . . .
C20 C 1.2219(3) 0.02295(19) 1.2799(2) 0.0241(8) Uani 1 1 d . . . . .
C21 C 1.2754(4) 0.1160(2) 1.3312(3) 0.0355(11) Uani 1 1 d . . . . .
H21 H 1.2934 0.1495 1.3690 0.043 Uiso 1 1 calc R U . . .
C22 C 1.2847(4) 0.11653(19) 1.2518(3) 0.0317(10) Uani 1 1 d . . . . .
H22 H 1.3101 0.1504 1.2226 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9505(5) 0.1315(3) 0.5731(3) 0.0494(14) Uani 1 1 d . . . . .
H23A H 0.8716 0.1293 0.5734 0.074 Uiso 1 1 calc R U . . .
H23B H 0.9747 0.0928 0.5497 0.074 Uiso 1 1 calc R U . . .
H23C H 0.9663 0.1673 0.5397 0.074 Uiso 1 1 calc R U . . .
C24 C 1.2063(5) 0.0385(2) 1.4275(3) 0.0434(13) Uani 1 1 d . . . . .
H24A H 1.1342 0.0185 1.4180 0.065 Uiso 1 1 calc R U . . .
H24B H 1.2046 0.0751 1.4632 0.065 Uiso 1 1 calc R U . . .
H24C H 1.2611 0.0086 1.4541 0.065 Uiso 1 1 calc R U . . .
C25 C 0.5620(4) 0.1187(3) 0.6122(3) 0.0451(13) Uani 1 1 d . . . . .
C26 C 0.5456(4) 0.0838(2) 0.6826(3) 0.0380(11) Uani 1 1 d . . . . .
C27 C 0.5554(4) 0.1256(2) 0.7490(3) 0.0361(11) Uani 1 1 d . . . . .
C28 C 0.5728(4) 0.1883(2) 0.7195(3) 0.0344(10) Uani 1 1 d . . . . .
C29 C 0.5759(4) 0.1836(2) 0.6342(3) 0.0393(12) Uani 1 1 d . . . . .
C30 C 0.5563(6) 0.0939(4) 0.5263(4) 0.077(2) Uani 1 1 d . . . . .
H30A H 0.5736 0.0491 0.5285 0.115 Uiso 1 1 calc R U . . .
H30B H 0.6091 0.1163 0.4988 0.115 Uiso 1 1 calc R U . . .
H30C H 0.4824 0.1002 0.4955 0.115 Uiso 1 1 calc R U . . .
C31 C 0.5166(5) 0.0148(3) 0.6857(5) 0.071(2) Uani 1 1 d . . . . .
H31A H 0.5538 -0.0034 0.7375 0.106 Uiso 1 1 calc R U . . .
H31B H 0.5400 -0.0071 0.6393 0.106 Uiso 1 1 calc R U . . .
H31C H 0.4373 0.0103 0.6823 0.106 Uiso 1 1 calc R U . . .
C32 C 0.5457(5) 0.1121(3) 0.8382(4) 0.0677(19) Uani 1 1 d . . . . .
H32A H 0.4819 0.1342 0.8523 0.102 Uiso 1 1 calc R U . . .
H32B H 0.6119 0.1266 0.8743 0.102 Uiso 1 1 calc R U . . .
H32C H 0.5369 0.0669 0.8456 0.102 Uiso 1 1 calc R U . . .
C33 C 0.5808(6) 0.2474(3) 0.7683(4) 0.0673(19) Uani 1 1 d . . . . .
H33A H 0.6143 0.2802 0.7390 0.101 Uiso 1 1 calc R U . . .
H33B H 0.6259 0.2402 0.8222 0.101 Uiso 1 1 calc R U . . .
H33C H 0.5074 0.2608 0.7758 0.101 Uiso 1 1 calc R U . . .
C34 C 0.5917(5) 0.2347(3) 0.5758(4) 0.070(2) Uani 1 1 d . . . . .
H34A H 0.5213 0.2453 0.5421 0.105 Uiso 1 1 calc R U . . .
H34B H 0.6428 0.2208 0.5400 0.105 Uiso 1 1 calc R U . . .
H34C H 0.6216 0.2718 0.6068 0.105 Uiso 1 1 calc R U . . .
C36 C 0.9054(5) 0.0974(3) 0.3197(3) 0.0535(15) Uani 1 1 d . . . . .
S3 S 0.7361(3) 0.26494(17) 0.0011(2) 0.0429(7) Uani 0.722(6) 1 d D . P A 1
O1 O 0.8369(8) 0.2732(6) -0.0299(7) 0.070(3) Uani 0.722(6) 1 d . . P A 1
O2 O 0.6872(5) 0.2040(3) -0.0211(4) 0.0659(18) Uani 0.722(6) 1 d D . P A 1
O3 O 0.6610(9) 0.3147(4) -0.0101(7) 0.081(3) Uani 0.722(6) 1 d . U P A 1
C35 C 0.7798(10) 0.2547(6) 0.1109(7) 0.069(3) Uani 0.722(6) 1 d D . P A 1
F1 F 0.8244(5) 0.3114(4) 0.1401(4) 0.118(3) Uani 0.722(6) 1 d D U P A 1
F2 F 0.6937(6) 0.2465(4) 0.1476(4) 0.088(3) Uani 0.722(6) 1 d . U P A 1
F3 F 0.8582(9) 0.2130(7) 0.1300(6) 0.087(2) Uani 0.722(6) 1 d . U P A 1
S3' S 0.7566(9) 0.2821(5) 0.0164(7) 0.0429(7) Uani 0.278(6) 1 d D . P A 2
O1' O 0.796(2) 0.2520(14) -0.0478(16) 0.076(9) Uani 0.278(6) 1 d . U P A 2
O2' O 0.8088(14) 0.3374(6) 0.0440(10) 0.070(5) Uani 0.278(6) 1 d D U P A 2
O3' O 0.641(2) 0.2881(11) 0.0035(15) 0.062(6) Uani 0.278(6) 1 d . U P A 2
C35' C 0.772(2) 0.2345(12) 0.0971(16) 0.069(3) Uani 0.278(6) 1 d D . P A 2
F1' F 0.7199(10) 0.1797(4) 0.0898(7) 0.059(4) Uani 0.278(6) 1 d D U P A 2
F2' F 0.8782(18) 0.2159(19) 0.113(2) 0.087(2) Uani 0.278(6) 1 d D . P A 2
F3' F 0.7559(19) 0.2550(7) 0.1713(9) 0.078(7) Uani 0.278(6) 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'
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
C25 Ir1 C27 64.19(19) . .
C25 Ir1 C28 64.72(18) . .
C27 Ir1 C28 39.51(17) . .
C25 Ir1 C29 38.99(19) . .
C27 Ir1 C29 64.91(18) . .
C28 Ir1 C29 38.33(19) . .
C25 Ir1 C26 38.4(2) . .
C27 Ir1 C26 37.77(18) . .
C28 Ir1 C26 64.72(17) . .
C29 Ir1 C26 64.75(18) . .
C25 Ir1 S2 123.11(15) . 3_757
C27 Ir1 S2 122.62(12) . 3_757
C28 Ir1 S2 158.95(14) . 3_757
C29 Ir1 S2 159.07(15) . 3_757
C26 Ir1 S2 108.13(13) . 3_757
C25 Ir1 S1 129.36(16) . .
C27 Ir1 S1 131.10(14) . .
C28 Ir1 S1 98.06(13) . .
C29 Ir1 S1 97.52(13) . .
C26 Ir1 S1 161.37(13) . .
S2 Ir1 S1 90.49(4) 3_757 .
C1 N1 C3 109.0(4) . .
C1 N1 C4 125.0(4) . .
C3 N1 C4 125.6(4) . .
C1 N2 C2 109.8(4) . .
C1 N2 C23 125.1(4) . .
C2 N2 C23 125.1(4) . .
C20 N3 C22 109.2(3) . .
C20 N3 C19 125.7(3) . .
C22 N3 C19 124.9(3) . .
C20 N4 C21 108.9(4) . .
C20 N4 C24 124.7(4) . .
C21 N4 C24 126.4(4) . .
C1 S1 Ir1 109.81(15) . .
C20 S2 Ir1 111.64(14) . 3_757
O5 S4 O4 116.6(3) . .
O5 S4 O6 112.7(4) . .
O4 S4 O6 115.1(3) . .
O5 S4 C36 104.0(3) . .
O4 S4 C36 103.2(3) . .
O6 S4 C36 103.0(3) . .
N1 C1 N2 106.8(4) . .
N1 C1 S1 126.1(4) . .
N2 C1 S1 127.1(3) . .
C3 C2 N2 106.5(4) . .
C2 C3 N1 107.8(4) . .
N1 C4 C5 111.6(4) . .
C6 C5 C18 121.0(4) . .
C6 C5 C4 120.1(4) . .
C18 C5 C4 118.9(4) . .
C5 C6 C7 122.6(4) . .
C5 C6 C11 120.0(4) . .
C7 C6 C11 117.3(4) . .
C8 C7 C6 121.4(4) . .
C7 C8 C9 118.9(4) . .
C10 C9 C8 121.5(5) . .
C9 C10 C11 121.7(4) . .
C12 C11 C10 122.1(4) . .
C12 C11 C6 118.8(4) . .
C10 C11 C6 119.1(4) . .
C13 C12 C11 120.9(4) . .
C13 C12 C19 120.3(4) . .
C11 C12 C19 118.8(4) . .
C12 C13 C14 122.7(4) . .
C12 C13 C18 119.4(4) . .
C14 C13 C18 117.9(4) . .
C15 C14 C13 121.9(5) . .
C14 C15 C16 120.4(5) . .
C17 C16 C15 120.3(5) . .
C16 C17 C18 122.7(5) . .
C5 C18 C13 119.5(4) . .
C5 C18 C17 123.6(4) . .
C13 C18 C17 116.8(4) . .
N3 C19 C12 113.3(3) . .
N3 C20 N4 107.0(4) . .
N3 C20 S2 127.7(3) . .
N4 C20 S2 125.0(3) . .
C22 C21 N4 107.8(4) . .
C21 C22 N3 107.1(4) . .
C26 C25 C29 109.1(4) . .
C26 C25 C30 126.4(6) . .
C29 C25 C30 124.3(6) . .
C26 C25 Ir1 72.6(3) . .
C29 C25 Ir1 71.4(3) . .
C30 C25 Ir1 126.2(4) . .
C27 C26 C25 107.3(4) . .
C27 C26 C31 125.6(5) . .
C25 C26 C31 127.0(5) . .
C27 C26 Ir1 69.5(3) . .
C25 C26 Ir1 69.0(3) . .
C31 C26 Ir1 129.2(4) . .
C26 C27 C28 108.9(4) . .
C26 C27 C32 128.5(5) . .
C28 C27 C32 122.5(5) . .
C26 C27 Ir1 72.7(3) . .
C28 C27 Ir1 70.5(3) . .
C32 C27 Ir1 124.5(4) . .
C29 C28 C27 107.3(4) . .
C29 C28 C33 125.8(5) . .
C27 C28 C33 126.8(5) . .
C29 C28 Ir1 71.2(3) . .
C27 C28 Ir1 69.9(3) . .
C33 C28 Ir1 126.3(4) . .
C28 C29 C25 107.3(4) . .
C28 C29 C34 128.2(5) . .
C25 C29 C34 124.5(5) . .
C28 C29 Ir1 70.5(2) . .
C25 C29 Ir1 69.6(3) . .
C34 C29 Ir1 124.6(4) . .
F6 C36 F4 107.0(6) . .
F6 C36 F5 105.8(5) . .
F4 C36 F5 107.2(5) . .
F6 C36 S4 113.8(5) . .
F4 C36 S4 111.4(4) . .
F5 C36 S4 111.3(5) . .
O3 S3 O1 117.2(7) . .
O3 S3 O2 113.8(6) . .
O1 S3 O2 111.8(6) . .
O3 S3 C35 107.7(7) . .
O1 S3 C35 103.6(6) . .
O2 S3 C35 100.7(5) . .
F3 C35 F2 114.9(11) . .
F3 C35 F1 105.7(10) . .
F2 C35 F1 105.3(9) . .
F3 C35 S3 114.0(8) . .
F2 C35 S3 110.0(9) . .
F1 C35 S3 106.1(9) . .
O2' S3' O1' 116.1(17) . .
O2' S3' O3' 112.1(15) . .
O1' S3' O3' 113.5(18) . .
O2' S3' C35' 105.7(11) . .
O1' S3' C35' 108.5(17) . .
O3' S3' C35' 99.1(14) . .
F1' C35' F3' 102.7(18) . .
F1' C35' F2' 101.7(19) . .
F3' C35' F2' 101.9(19) . .
F1' C35' S3' 118.2(18) . .
F3' C35' S3' 121(2) . .
F2' C35' S3' 109(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C25 2.136(5) .
Ir1 C27 2.142(5) .
Ir1 C28 2.150(4) .
Ir1 C29 2.159(4) .
Ir1 C26 2.183(5) .
Ir1 S2 2.2943(11) 3_757
Ir1 S1 2.3127(12) .
N1 C1 1.349(5) .
N1 C3 1.369(6) .
N1 C4 1.467(5) .
N2 C1 1.351(6) .
N2 C2 1.370(6) .
N2 C23 1.475(6) .
N3 C20 1.337(5) .
N3 C22 1.385(5) .
N3 C19 1.476(5) .
N4 C20 1.349(5) .
N4 C21 1.375(6) .
N4 C24 1.467(6) .
S1 C1 1.728(5) .
S2 C20 1.733(4) .
S2 Ir1 2.2943(11) 3_757
S4 O5 1.400(5) .
S4 O4 1.438(5) .
S4 O6 1.442(5) .
S4 C36 1.780(6) .
F4 C36 1.320(7) .
F5 C36 1.323(7) .
F6 C36 1.301(6) .
C2 C3 1.359(7) .
C4 C5 1.527(6) .
C5 C6 1.392(6) .
C5 C18 1.399(6) .
C6 C7 1.422(7) .
C6 C11 1.440(5) .
C7 C8 1.396(7) .
C8 C9 1.408(7) .
C9 C10 1.332(6) .
C10 C11 1.415(6) .
C11 C12 1.410(6) .
C12 C13 1.403(6) .
C12 C19 1.518(6) .
C13 C14 1.438(6) .
C13 C18 1.438(6) .
C14 C15 1.348(7) .
C15 C16 1.402(7) .
C16 C17 1.340(7) .
C17 C18 1.441(6) .
C21 C22 1.332(6) .
C25 C26 1.421(7) .
C25 C29 1.434(7) .
C25 C30 1.502(7) .
C26 C27 1.400(7) .
C26 C31 1.519(7) .
C27 C28 1.450(6) .
C27 C32 1.523(7) .
C28 C29 1.415(7) .
C28 C33 1.491(7) .
C29 C34 1.489(7) .
S3 O3 1.404(10) .
S3 O1 1.438(11) .
S3 O2 1.455(6) .
S3 C35 1.814(12) .
C35 F3 1.317(15) .
C35 F2 1.323(13) .
C35 F1 1.383(11) .
S3' O2' 1.387(13) .
S3' O1' 1.39(3) .
S3' O3' 1.42(3) .
S3' C35' 1.66(3) .
C35' F1' 1.34(2) .
C35' F3' 1.347(19) .
C35' F2' 1.35(2) .
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 0.500 258.5 79.7
2 0.500 0.000 1.000 258.5 80.7
