#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:23:13 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180180 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107608.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_7107608
loop_
_publ_author_name
'Tong Wu'
'Lin-Hong Weng'
'Guo-Xin Jin'
_publ_section_title
;
 Sunlight induced cycloaddition and host-guest property of self-assembled
 organometallic macrocycles based on a versatile building block
;
_journal_name_full               Chem.Commun.
_journal_page_first              4435
_journal_paper_doi               10.1039/c2cc30630a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C100 H112 F12 Ir4 N12 O16 S4'
_chemical_formula_weight         2863.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.0130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0767(9)
_cell_length_b                   23.9320(17)
_cell_length_c                   18.5594(14)
_cell_measurement_reflns_used    9079
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.37
_cell_volume                     5751.5(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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42266
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        4.27
_exptl_absorpt_coefficient_mu    4.768
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.213
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         13510
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0395
_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)+(0.0695P)²+9.7304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                10761
_reflns_number_total             13510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30630a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7107608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.488698(14) 0.602161(8) 0.172459(12) 0.02663(7) Uani 1 1 d . . .
Ir2 Ir 0.165610(16) 0.757606(8) 0.165987(12) 0.02832(7) Uani 1 1 d . . .
N1 N 0.4293(3) 0.67632(17) 0.1149(3) 0.0269(9) Uani 1 1 d . . .
N2 N 0.3702(3) 0.62765(18) 0.2371(3) 0.0290(9) Uani 1 1 d . . .
N3 N 0.2369(4) 0.68970(18) 0.2327(3) 0.0311(10) Uani 1 1 d . . .
N4 N 0.2952(3) 0.73789(17) 0.1105(3) 0.0265(9) Uani 1 1 d . . .
N5 N 0.3613(3) 0.56160(18) 0.1095(3) 0.0261(9) Uani 1 1 d . . .
N6 N 0.0919(3) 0.69174(17) 0.1028(3) 0.0277(9) Uani 1 1 d . . .
S1 S 0.23348(16) 0.32163(11) 0.12753(13) 0.0669(6) Uani 1 1 d . . .
O1 O 0.2379(5) 0.2840(3) 0.1875(4) 0.089(2) Uani 1 1 d . . .
O2 O 0.3308(5) 0.3430(4) 0.1149(4) 0.099(2) Uani 1 1 d . . .
O3 O 0.1546(5) 0.3625(2) 0.1222(4) 0.0752(17) Uani 1 1 d . . .
F1 F 0.2635(6) 0.2352(3) 0.0448(5) 0.125(3) Uani 1 1 d . . .
F2 F 0.1068(5) 0.2501(3) 0.0547(4) 0.0968(19) Uani 1 1 d . . .
F3 F 0.1824(6) 0.3041(3) -0.0123(4) 0.113(2) Uani 1 1 d . . .
F4 F 1.0666(4) 0.4992(3) 0.2332(3) 0.0890(18) Uani 1 1 d . A .
F5 F 1.0187(6) 0.4947(6) 0.3356(4) 0.169(4) Uani 1 1 d U A .
F6 F 1.0078(8) 0.4266(3) 0.2771(7) 0.171(4) Uani 1 1 d U A .
S2 S 0.8662(3) 0.5098(3) 0.2421(3) 0.0500(14) Uani 0.568(11) 1 d PU A 1
O4 O 0.8101(13) 0.4885(8) 0.2928(9) 0.077(5) Uani 0.568(11) 1 d PU A 1
O5 O 0.8889(11) 0.5677(5) 0.2580(11) 0.108(6) Uani 0.568(11) 1 d P A 1
O6 O 0.8354(11) 0.5001(9) 0.1707(7) 0.101(5) Uani 0.568(11) 1 d PU A 1
S2' S 0.8737(3) 0.4800(3) 0.2215(3) 0.0401(16) Uani 0.432(11) 1 d PU A 2
O4' O 0.8033(15) 0.4660(6) 0.2711(10) 0.046(4) Uani 0.432(11) 1 d PU A 2
O5' O 0.8626(10) 0.5390(6) 0.1942(10) 0.060(4) Uani 0.432(11) 1 d PU A 2
O6' O 0.8824(16) 0.4371(6) 0.1705(7) 0.095(7) Uani 0.432(11) 1 d P A 2
C1 C 0.3512(4) 0.6974(2) 0.1444(3) 0.0269(10) Uani 1 1 d . . .
C2 C 0.3208(4) 0.6727(2) 0.2078(3) 0.0292(11) Uani 1 1 d . . .
C3 C 0.3084(5) 0.6120(2) 0.2896(3) 0.0316(12) Uani 1 1 d . . .
C4 C 0.3191(5) 0.5671(3) 0.3386(4) 0.0426(14) Uani 1 1 d . . .
H4 H 0.3750 0.5414 0.3406 0.051 Uiso 1 1 calc R . .
C5 C 0.2452(6) 0.5621(3) 0.3833(4) 0.0548(18) Uani 1 1 d . . .
H5 H 0.2502 0.5321 0.4171 0.066 Uiso 1 1 calc R . .
C6 C 0.1623(7) 0.5993(3) 0.3814(4) 0.060(2) Uani 1 1 d . . .
H6 H 0.1124 0.5942 0.4134 0.073 Uiso 1 1 calc R . .
C7 C 0.1530(6) 0.6438(3) 0.3328(4) 0.0465(15) Uani 1 1 d . . .
H7 H 0.0971 0.6693 0.3312 0.056 Uiso 1 1 calc R . .
C8 C 0.2260(4) 0.6501(2) 0.2872(3) 0.0317(12) Uani 1 1 d . . .
C9 C 0.3445(4) 0.7466(2) 0.0483(3) 0.0280(11) Uani 1 1 d . . .
C10 C 0.3238(5) 0.7835(2) -0.0104(4) 0.0386(13) Uani 1 1 d . . .
H10 H 0.2679 0.8090 -0.0130 0.046 Uiso 1 1 calc R . .
C11 C 0.3851(5) 0.7819(3) -0.0635(4) 0.0499(17) Uani 1 1 d . . .
H11 H 0.3718 0.8068 -0.1036 0.060 Uiso 1 1 calc R . .
C12 C 0.4681(5) 0.7442(3) -0.0603(4) 0.0473(16) Uani 1 1 d . . .
H12 H 0.5103 0.7445 -0.0980 0.057 Uiso 1 1 calc R . .
C13 C 0.4898(5) 0.7067(3) -0.0036(4) 0.0392(13) Uani 1 1 d . . .
H13 H 0.5451 0.6809 -0.0023 0.047 Uiso 1 1 calc R . .
C14 C 0.4280(4) 0.7081(2) 0.0513(3) 0.0265(10) Uani 1 1 d . . .
C15 C 0.3042(4) 0.5245(2) 0.1391(3) 0.0331(12) Uani 1 1 d . . .
H15 H 0.3257 0.5133 0.1880 0.040 Uiso 1 1 calc R . .
C16 C 0.2153(4) 0.5014(2) 0.1024(3) 0.0300(11) Uani 1 1 d . . .
H16 H 0.1777 0.4746 0.1260 0.036 Uiso 1 1 calc R . .
C17 C 0.1809(4) 0.5167(2) 0.0322(3) 0.0260(10) Uani 1 1 d . . .
C18 C 0.2443(4) 0.5533(2) -0.0008(3) 0.0299(11) Uani 1 1 d . . .
H18 H 0.2262 0.5636 -0.0504 0.036 Uiso 1 1 calc R . .
C19 C 0.3332(4) 0.5743(2) 0.0389(3) 0.0284(11) Uani 1 1 d . . .
H19 H 0.3758 0.5986 0.0157 0.034 Uiso 1 1 calc R . .
C20 C 0.0439(5) 0.6508(2) 0.1339(3) 0.0347(12) Uani 1 1 d . . .
H20 H 0.0355 0.6546 0.1837 0.042 Uiso 1 1 calc R . .
C21 C 0.0058(5) 0.6030(2) 0.0970(3) 0.0330(12) Uani 1 1 d . . .
H21 H -0.0259 0.5745 0.1219 0.040 Uiso 1 1 calc R . .
C22 C 0.0142(4) 0.5971(2) 0.0239(3) 0.0265(11) Uani 1 1 d . . .
C23 C 0.0592(4) 0.6415(2) -0.0096(3) 0.0325(12) Uani 1 1 d . . .
H23 H 0.0636 0.6400 -0.0602 0.039 Uiso 1 1 calc R . .
C24 C 0.0972(4) 0.6875(2) 0.0302(3) 0.0298(11) Uani 1 1 d . . .
H24 H 0.1279 0.7170 0.0065 0.036 Uiso 1 1 calc R . .
C25 C 0.0805(4) 0.4993(2) -0.0126(3) 0.0254(10) Uani 1 1 d . . .
H25 H 0.0933 0.4872 -0.0622 0.030 Uiso 1 1 calc R . .
C26 C -0.0113(4) 0.5439(2) -0.0193(3) 0.0255(10) Uani 1 1 d . . .
H26 H -0.0377 0.5523 -0.0714 0.031 Uiso 1 1 calc R . .
C27 C 0.6507(4) 0.6243(3) 0.1854(4) 0.0400(14) Uani 1 1 d . . .
C28 C 0.6238(5) 0.6085(3) 0.2544(4) 0.0482(17) Uani 1 1 d . . .
C29 C 0.5904(5) 0.5511(3) 0.2476(4) 0.0425(15) Uani 1 1 d . . .
C30 C 0.5945(5) 0.5332(3) 0.1751(4) 0.0455(16) Uani 1 1 d . . .
C31 C 0.6297(4) 0.5789(2) 0.1340(4) 0.0398(14) Uani 1 1 d . . .
C32 C 0.6980(6) 0.6795(3) 0.1660(5) 0.060(2) Uani 1 1 d . . .
H32A H 0.6750 0.7095 0.1960 0.091 Uiso 1 1 calc R . .
H32B H 0.6760 0.6879 0.1145 0.091 Uiso 1 1 calc R . .
H32C H 0.7735 0.6768 0.1751 0.091 Uiso 1 1 calc R . .
C33 C 0.6335(7) 0.6432(4) 0.3219(5) 0.074(3) Uani 1 1 d . . .
H33A H 0.6951 0.6317 0.3548 0.112 Uiso 1 1 calc R . .
H33B H 0.5722 0.6380 0.3460 0.112 Uiso 1 1 calc R . .
H33C H 0.6396 0.6827 0.3090 0.112 Uiso 1 1 calc R . .
C34 C 0.5667(6) 0.5152(4) 0.3090(5) 0.079(3) Uani 1 1 d . . .
H34A H 0.5148 0.4872 0.2905 0.118 Uiso 1 1 calc R . .
H34B H 0.5399 0.5385 0.3456 0.118 Uiso 1 1 calc R . .
H34C H 0.6298 0.4962 0.3312 0.118 Uiso 1 1 calc R . .
C35 C 0.5698(6) 0.4756(3) 0.1445(5) 0.0558(19) Uani 1 1 d . . .
H35A H 0.6342 0.4560 0.1395 0.084 Uiso 1 1 calc R . .
H35B H 0.5276 0.4788 0.0967 0.084 Uiso 1 1 calc R . .
H35C H 0.5316 0.4547 0.1775 0.084 Uiso 1 1 calc R . .
C36 C 0.6577(6) 0.5766(3) 0.0592(4) 0.0555(19) Uani 1 1 d . . .
H36A H 0.6614 0.6146 0.0401 0.083 Uiso 1 1 calc R . .
H36B H 0.6052 0.5553 0.0277 0.083 Uiso 1 1 calc R . .
H36C H 0.7250 0.5583 0.0603 0.083 Uiso 1 1 calc R . .
C37 C 0.1833(6) 0.8263(3) 0.2417(4) 0.0499(17) Uani 1 1 d . . .
C38 C 0.1905(6) 0.8468(2) 0.1711(5) 0.055(2) Uani 1 1 d . . .
C39 C 0.0944(6) 0.8338(3) 0.1258(4) 0.0482(17) Uani 1 1 d . . .
C40 C 0.0305(5) 0.8084(3) 0.1696(4) 0.0420(15) Uani 1 1 d . . .
C41 C 0.0843(5) 0.8023(3) 0.2408(4) 0.0442(15) Uani 1 1 d . . .
C42 C 0.2652(8) 0.8305(4) 0.3091(6) 0.081(3) Uani 1 1 d . . .
H42A H 0.2515 0.8636 0.3375 0.121 Uiso 1 1 calc R . .
H42B H 0.3337 0.8338 0.2938 0.121 Uiso 1 1 calc R . .
H42C H 0.2628 0.7970 0.3390 0.121 Uiso 1 1 calc R . .
C43 C 0.2827(7) 0.8758(3) 0.1447(7) 0.086(3) Uani 1 1 d . . .
H43A H 0.3388 0.8795 0.1853 0.129 Uiso 1 1 calc R . .
H43B H 0.2619 0.9129 0.1258 0.129 Uiso 1 1 calc R . .
H43C H 0.3066 0.8534 0.1060 0.129 Uiso 1 1 calc R . .
C44 C 0.0643(9) 0.8527(4) 0.0486(5) 0.087(3) Uani 1 1 d . . .
H44A H 0.0224 0.8237 0.0213 0.130 Uiso 1 1 calc R . .
H44B H 0.1266 0.8594 0.0260 0.130 Uiso 1 1 calc R . .
H44C H 0.0241 0.8873 0.0480 0.130 Uiso 1 1 calc R . .
C45 C -0.0795(6) 0.7896(4) 0.1468(6) 0.070(2) Uani 1 1 d . . .
H45A H -0.1259 0.8218 0.1463 0.105 Uiso 1 1 calc R . .
H45B H -0.0980 0.7617 0.1814 0.105 Uiso 1 1 calc R . .
H45C H -0.0858 0.7732 0.0981 0.105 Uiso 1 1 calc R . .
C46 C 0.0379(7) 0.7809(3) 0.3068(5) 0.064(2) Uani 1 1 d . . .
H46A H 0.0926 0.7647 0.3421 0.095 Uiso 1 1 calc R . .
H46B H -0.0141 0.7523 0.2912 0.095 Uiso 1 1 calc R . .
H46C H 0.0055 0.8120 0.3295 0.095 Uiso 1 1 calc R . .
C47 C 0.1953(7) 0.2764(5) 0.0515(6) 0.080(3) Uani 1 1 d . . .
C48 C 0.9973(6) 0.4776(3) 0.2691(5) 0.0559(19) Uani 1 1 d . . .
C49 C 0.4832(10) 0.2976(5) 0.2721(9) 0.123(5) Uani 1 1 d . . .
O7 O 0.4758(6) 0.3476(3) 0.2351(5) 0.104(3) Uani 1 1 d . . .
C50 C 0.2708(11) 0.4096(8) 0.3026(14) 0.185(10) Uani 1 1 d D . .
O8 O 0.3684(9) 0.4293(5) 0.2867(9) 0.179(5) Uani 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 C31 110.0(2) . .
N5 Ir1 C30 96.5(2) . .
C31 Ir1 C30 39.4(2) . .
N5 Ir1 N1 84.44(16) . .
C31 Ir1 N1 108.4(2) . .
C30 Ir1 N1 145.9(2) . .
N5 Ir1 C27 148.3(2) . .
C31 Ir1 C27 39.2(3) . .
C30 Ir1 C27 64.4(2) . .
N1 Ir1 C27 97.6(2) . .
N5 Ir1 C29 117.4(2) . .
C31 Ir1 C29 65.7(2) . .
C30 Ir1 C29 38.4(3) . .
N1 Ir1 C29 158.2(2) . .
C27 Ir1 C29 64.1(2) . .
N5 Ir1 C28 156.1(2) . .
C31 Ir1 C28 66.2(3) . .
C30 Ir1 C28 65.1(3) . .
N1 Ir1 C28 119.4(2) . .
C27 Ir1 C28 38.4(3) . .
C29 Ir1 C28 38.8(3) . .
N5 Ir1 N2 82.41(17) . .
C31 Ir1 N2 165.8(2) . .
C30 Ir1 N2 135.1(2) . .
N1 Ir1 N2 78.90(17) . .
C27 Ir1 N2 129.2(2) . .
C29 Ir1 N2 102.9(2) . .
C28 Ir1 N2 99.6(2) . .
N6 Ir2 C39 107.5(2) . .
N6 Ir2 C41 120.1(2) . .
C39 Ir2 C41 64.5(3) . .
N6 Ir2 C40 97.2(2) . .
C39 Ir2 C40 37.7(3) . .
C41 Ir2 C40 38.4(3) . .
N6 Ir2 C37 158.4(2) . .
C39 Ir2 C37 65.0(3) . .
C41 Ir2 C37 38.4(3) . .
C40 Ir2 C37 64.1(3) . .
N6 Ir2 N4 84.26(16) . .
C39 Ir2 N4 110.7(2) . .
C41 Ir2 N4 155.7(2) . .
C40 Ir2 N4 147.3(2) . .
C37 Ir2 N4 117.3(2) . .
N6 Ir2 C38 144.6(3) . .
C39 Ir2 C38 39.3(3) . .
C41 Ir2 C38 64.2(3) . .
C40 Ir2 C38 63.9(3) . .
C37 Ir2 C38 38.3(3) . .
N4 Ir2 C38 96.5(2) . .
N6 Ir2 N3 83.37(17) . .
C39 Ir2 N3 165.8(2) . .
C41 Ir2 N3 102.4(2) . .
C40 Ir2 N3 133.9(2) . .
C37 Ir2 N3 101.5(2) . .
N4 Ir2 N3 78.79(17) . .
C38 Ir2 N3 131.6(3) . .
C1 N1 C14 102.9(4) . .
C1 N1 Ir1 110.7(3) . .
C14 N1 Ir1 145.4(4) . .
C2 N2 C3 101.9(5) . .
C2 N2 Ir1 110.1(4) . .
C3 N2 Ir1 146.4(4) . .
C2 N3 C8 102.5(5) . .
C2 N3 Ir2 110.1(4) . .
C8 N3 Ir2 146.7(4) . .
C1 N4 C9 102.3(4) . .
C1 N4 Ir2 110.7(4) . .
C9 N4 Ir2 146.8(4) . .
C15 N5 C19 117.5(5) . .
C15 N5 Ir1 121.3(4) . .
C19 N5 Ir1 121.2(3) . .
C20 N6 C24 117.7(5) . .
C20 N6 Ir2 120.8(4) . .
C24 N6 Ir2 121.4(3) . .
O3 S1 O2 113.6(5) . .
O3 S1 O1 116.2(4) . .
O2 S1 O1 114.6(4) . .
O3 S1 C47 104.0(4) . .
O2 S1 C47 104.2(5) . .
O1 S1 C47 102.1(5) . .
O6 S2 O4 119.6(11) . .
O6 S2 O5 113.1(13) . .
O4 S2 O5 109.4(10) . .
O6 S2 C48 109.0(8) . .
O4 S2 C48 102.8(8) . .
O5 S2 C48 100.7(7) . .
O6' S2' O4' 112.4(10) . .
O6' S2' O5' 118.1(10) . .
O4' S2' O5' 113.4(9) . .
O6' S2' C48 99.2(9) . .
O4' S2' C48 107.7(9) . .
O5' S2' C48 104.1(7) . .
N4 C1 N1 119.3(5) . .
N4 C1 C2 119.9(5) . .
N1 C1 C2 120.4(5) . .
N3 C2 N2 119.2(5) . .
N3 C2 C1 120.5(5) . .
N2 C2 C1 119.8(5) . .
N2 C3 C4 129.9(5) . .
N2 C3 C8 108.5(5) . .
C4 C3 C8 121.6(6) . .
C5 C4 C3 116.5(6) . .
C4 C5 C6 122.8(7) . .
C7 C6 C5 120.0(7) . .
C8 C7 C6 118.7(7) . .
C7 C8 C3 120.4(6) . .
C7 C8 N3 131.8(6) . .
C3 C8 N3 107.8(5) . .
C10 C9 N4 132.0(5) . .
C10 C9 C14 120.1(5) . .
N4 C9 C14 107.9(5) . .
C11 C10 C9 118.7(6) . .
C10 C11 C12 121.2(6) . .
C13 C12 C11 121.6(6) . .
C12 C13 C14 117.8(6) . .
C13 C14 N1 131.7(5) . .
C13 C14 C9 120.6(5) . .
N1 C14 C9 107.6(5) . .
N5 C15 C16 123.2(5) . .
C17 C16 C15 120.4(5) . .
C16 C17 C18 116.5(5) . .
C16 C17 C25 126.6(5) . .
C18 C17 C25 116.8(5) . .
C19 C18 C17 119.8(5) . .
N5 C19 C18 122.2(5) . .
N6 C20 C21 123.3(5) . .
C22 C21 C20 119.6(5) . .
C21 C22 C23 117.0(5) . .
C21 C22 C26 124.2(5) . .
C23 C22 C26 118.5(5) . .
C24 C23 C22 120.7(5) . .
N6 C24 C23 121.7(5) . .
C17 C25 C26 118.8(4) . 3_565
C17 C25 C26 116.4(4) . .
C26 C25 C26 90.2(4) 3_565 .
C22 C26 C25 117.1(4) . 3_565
C22 C26 C25 114.4(4) . .
C25 C26 C25 89.8(4) 3_565 .
C28 C27 C31 110.2(6) . .
C28 C27 C32 127.0(7) . .
C31 C27 C32 122.8(7) . .
C28 C27 Ir1 71.0(3) . .
C31 C27 Ir1 69.5(3) . .
C32 C27 Ir1 127.6(5) . .
C27 C28 C29 106.5(6) . .
C27 C28 C33 127.1(7) . .
C29 C28 C33 126.4(7) . .
C27 C28 Ir1 70.5(3) . .
C29 C28 Ir1 70.4(4) . .
C33 C28 Ir1 126.3(5) . .
C30 C29 C28 108.7(6) . .
C30 C29 C34 126.0(7) . .
C28 C29 C34 125.0(8) . .
C30 C29 Ir1 70.2(3) . .
C28 C29 Ir1 70.8(3) . .
C34 C29 Ir1 129.9(5) . .
C29 C30 C31 109.1(6) . .
C29 C30 C35 126.7(7) . .
C31 C30 C35 124.1(7) . .
C29 C30 Ir1 71.4(4) . .
C31 C30 Ir1 70.0(3) . .
C35 C30 Ir1 126.2(4) . .
C30 C31 C27 105.4(6) . .
C30 C31 C36 127.1(6) . .
C27 C31 C36 126.6(6) . .
C30 C31 Ir1 70.6(3) . .
C27 C31 Ir1 71.2(3) . .
C36 C31 Ir1 131.1(4) . .
C41 C37 C38 107.9(7) . .
C41 C37 C42 124.9(8) . .
C38 C37 C42 127.1(8) . .
C41 C37 Ir2 70.6(4) . .
C38 C37 Ir2 71.0(4) . .
C42 C37 Ir2 125.6(5) . .
C37 C38 C39 107.5(6) . .
C37 C38 C43 127.7(8) . .
C39 C38 C43 124.8(9) . .
C37 C38 Ir2 70.7(4) . .
C39 C38 Ir2 69.5(3) . .
C43 C38 Ir2 123.7(5) . .
C40 C39 C38 107.4(7) . .
C40 C39 C44 126.3(8) . .
C38 C39 C44 125.7(8) . .
C40 C39 Ir2 71.9(4) . .
C38 C39 Ir2 71.2(4) . .
C44 C39 Ir2 129.3(5) . .
C39 C40 C41 109.3(6) . .
C39 C40 C45 126.6(7) . .
C41 C40 C45 124.1(7) . .
C39 C40 Ir2 70.4(3) . .
C41 C40 Ir2 70.5(3) . .
C45 C40 Ir2 125.2(5) . .
C37 C41 C40 107.8(6) . .
C37 C41 C46 126.2(7) . .
C40 C41 C46 125.5(7) . .
C37 C41 Ir2 71.1(4) . .
C40 C41 Ir2 71.0(3) . .
C46 C41 Ir2 129.7(5) . .
F2 C47 F1 104.5(10) . .
F2 C47 F3 105.7(8) . .
F1 C47 F3 106.5(9) . .
F2 C47 S1 113.5(7) . .
F1 C47 S1 113.5(7) . .
F3 C47 S1 112.4(8) . .
F6 C48 F5 101.0(10) . .
F6 C48 F4 112.3(8) . .
F5 C48 F4 106.9(8) . .
F6 C48 S2' 100.1(8) . .
F5 C48 S2' 122.5(7) . .
F4 C48 S2' 113.1(6) . .
F6 C48 S2 121.2(7) . .
F5 C48 S2 101.0(7) . .
F4 C48 S2 111.9(6) . .
S2' C48 S2 25.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N5 2.131(4) .
Ir1 C31 2.141(6) .
Ir1 C30 2.149(6) .
Ir1 N1 2.159(4) .
Ir1 C27 2.164(5) .
Ir1 C29 2.166(6) .
Ir1 C28 2.170(6) .
Ir1 N2 2.175(5) .
Ir2 N6 2.115(4) .
Ir2 C39 2.135(6) .
Ir2 C41 2.148(6) .
Ir2 C40 2.154(6) .
Ir2 C37 2.154(6) .
Ir2 N4 2.155(5) .
Ir2 C38 2.159(6) .
Ir2 N3 2.173(5) .
N1 C1 1.323(7) .
N1 C14 1.403(7) .
N2 C2 1.333(7) .
N2 C3 1.401(8) .
N3 C2 1.314(7) .
N3 C8 1.407(7) .
N4 C1 1.322(7) .
N4 C9 1.412(7) .
N5 C15 1.328(7) .
N5 C19 1.344(7) .
N6 C20 1.337(7) .
N6 C24 1.363(7) .
S1 O3 1.415(6) .
S1 O2 1.421(7) .
S1 O1 1.426(7) .
S1 C47 1.794(12) .
F1 C47 1.346(12) .
F2 C47 1.325(12) .
F3 C47 1.347(12) .
F4 C48 1.304(9) .
F5 C48 1.294(11) .
F6 C48 1.235(10) .
S2 O6 1.351(15) .
S2 O4 1.369(17) .
S2 O5 1.438(15) .
S2 C48 1.884(9) .
S2' O6' 1.413(18) .
S2' O4' 1.429(18) .
S2' O5' 1.500(13) .
S2' C48 1.732(9) .
C1 C2 1.421(8) .
C3 C4 1.402(8) .
C3 C8 1.407(8) .
C4 C5 1.364(10) .
C5 C6 1.399(12) .
C6 C7 1.389(10) .
C7 C8 1.370(9) .
C9 C10 1.398(8) .
C9 C14 1.424(7) .
C10 C11 1.355(9) .
C11 C12 1.407(10) .
C12 C13 1.381(9) .
C13 C14 1.386(8) .
C15 C16 1.379(7) .
C16 C17 1.367(8) .
C17 C18 1.406(7) .
C17 C25 1.511(7) .
C18 C19 1.382(7) .
C20 C21 1.390(7) .
C21 C22 1.385(8) .
C22 C23 1.401(7) .
C22 C26 1.516(7) .
C23 C24 1.379(8) .
C25 C26 1.547(7) 3_565
C25 C26 1.599(7) .
C26 C25 1.547(7) 3_565
C27 C28 1.426(10) .
C27 C31 1.446(9) .
C27 C32 1.524(9) .
C28 C29 1.441(10) .
C28 C33 1.493(11) .
C29 C30 1.420(10) .
C29 C34 1.495(10) .
C30 C31 1.445(9) .
C30 C35 1.508(9) .
C31 C36 1.486(10) .
C37 C41 1.414(10) .
C37 C38 1.415(12) .
C37 C42 1.531(11) .
C38 C39 1.444(11) .
C38 C43 1.531(11) .
C39 C40 1.385(10) .
C39 C44 1.502(12) .
C40 C41 1.415(10) .
C40 C45 1.510(10) .
C41 C46 1.530(11) .
C49 O7 1.378(14) .
C50 O8 1.429(14) .
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 -0.019 0.000 0.000 457.3 128.0
2 -0.027 0.500 0.500 457.3 131.3
