#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:23:13 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180180 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/76/7107609.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_7107609
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            'C186 H180 F18 Ir6 N24 O24 S6'
_chemical_formula_weight         4823.10
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   30.302(3)
_cell_length_b                   30.302(3)
_cell_length_c                   41.215(4)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.92
_cell_measurement_theta_min      2.28
_cell_volume                     32774(6)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            80769
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         0.92
_diffrn_standards_decay_%        7.15
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  0.7040
_exptl_absorpt_correction_T_min  0.5834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         4.854
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         16790
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1708
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                10356
_reflns_number_total             16790
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30630a.txt
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7107609
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.619623(11) 0.850558(11) 1.065920(8) 0.04141(11) Uani 1 1 d .
Ir2 Ir 0.618568(11) 0.858922(12) 0.930557(8) 0.04054(11) Uani 1 1 d .
N1 N 0.5994(2) 0.8855(2) 1.02732(16) 0.0408(15) Uani 1 1 d .
N2 N 0.6172(2) 0.8049(2) 1.02415(17) 0.0411(15) Uani 1 1 d .
N3 N 0.6180(2) 0.8098(2) 0.96895(17) 0.0415(15) Uani 1 1 d .
N4 N 0.5979(2) 0.8888(2) 0.97215(16) 0.0397(15) Uani 1 1 d .
N5 N 0.5412(2) 0.7996(2) 1.07267(16) 0.0418(15) Uani 1 1 d .
N6 N 0.3512(2) 0.7175(2) 1.08459(16) 0.0436(15) Uani 1 1 d .
N7 N 0.5403(2) 0.8069(2) 0.92454(17) 0.0412(15) Uani 1 1 d .
N8 N 0.3677(2) 0.6503(2) 0.91448(17) 0.0399(15) Uani 1 1 d .
O1 O 0.5493(5) 0.6702(4) 0.1041(4) 0.167(6) Uani 1 1 d .
O2 O 0.5393(6) 0.5994(6) 0.1339(3) 0.208(7) Uani 1 1 d U
O3 O 0.5849(4) 0.6241(5) 0.0857(3) 0.144(4) Uani 1 1 d .
O4 O 0.3516(4) 0.2896(5) 0.1354(3) 0.162(5) Uani 1 1 d .
O5 O 0.4084(4) 0.3765(5) 0.1144(4) 0.178(7) Uani 1 1 d .
O6 O 0.4417(4) 0.3144(4) 0.1215(2) 0.106(3) Uani 1 1 d .
S1 S 0.54569(11) 0.62346(11) 0.10573(8) 0.0736(7) Uani 1 1 d .
S2 S 0.40319(15) 0.32868(19) 0.12974(12) 0.1227(16) Uani 1 1 d .
F1 F 0.4820(5) 0.5371(4) 0.0798(3) 0.169(5) Uani 1 1 d .
F2 F 0.4509(4) 0.5824(6) 0.0921(4) 0.213(6) Uani 1 1 d U
F3 F 0.4924(6) 0.5983(6) 0.0533(4) 0.230(7) Uani 1 1 d .
F4 F 0.3908(3) 0.3752(4) 0.1773(2) 0.146(4) Uani 1 1 d D
F5 F 0.4260(5) 0.3221(6) 0.1836(4) 0.245(8) Uani 1 1 d D
F6 F 0.4723(4) 0.3939(5) 0.1670(3) 0.191(5) Uani 1 1 d DU
C1 C 0.5817(3) 0.9183(3) 1.0186(2) 0.0403(18) Uani 1 1 d .
C2 C 0.5656(3) 0.9463(3) 1.0377(2) 0.048(2) Uani 1 1 d .
H2 H 0.5667 0.9461 1.0608 0.057 Uiso 1 1 calc R
C3 C 0.5479(3) 0.9745(3) 1.0204(3) 0.053(2) Uani 1 1 d .
H3 H 0.5356 0.9932 1.0322 0.064 Uiso 1 1 calc R
C4 C 0.5479(3) 0.9759(3) 0.9871(3) 0.054(2) Uani 1 1 d .
H4 H 0.5366 0.9964 0.9766 0.065 Uiso 1 1 calc R
C5 C 0.5635(3) 0.9488(3) 0.9684(2) 0.0434(18) Uani 1 1 d .
H5 H 0.5627 0.9500 0.9454 0.052 Uiso 1 1 calc R
C6 C 0.5804(3) 0.9199(3) 0.9842(2) 0.0405(17) Uani 1 1 d .
C7 C 0.6066(3) 0.8697(3) 0.9990(2) 0.0461(19) Uani 1 1 d .
C8 C 0.6165(3) 0.8290(3) 0.9972(2) 0.0419(18) Uani 1 1 d .
C9 C 0.6169(3) 0.7622(3) 1.0125(2) 0.0420(18) Uani 1 1 d .
C10 C 0.6144(3) 0.7199(3) 1.0279(2) 0.051(2) Uani 1 1 d .
H10 H 0.6145 0.7179 1.0509 0.062 Uiso 1 1 calc R
C11 C 0.6118(4) 0.6808(3) 1.0088(2) 0.053(2) Uani 1 1 d .
H11 H 0.6083 0.6510 1.0188 0.064 Uiso 1 1 calc R
C12 C 0.6141(3) 0.6849(3) 0.9752(3) 0.056(2) Uani 1 1 d .
H12 H 0.6142 0.6584 0.9629 0.067 Uiso 1 1 calc R
C13 C 0.6163(3) 0.7273(3) 0.9582(2) 0.052(2) Uani 1 1 d .
H13 H 0.6164 0.7293 0.9352 0.062 Uiso 1 1 calc R
C14 C 0.6183(3) 0.7649(3) 0.9780(2) 0.0431(18) Uani 1 1 d .
C15 C 0.5076(3) 0.8164(3) 1.0757(2) 0.048(2) Uani 1 1 d .
H15 H 0.5203 0.8520 1.0745 0.057 Uiso 1 1 calc R
C16 C 0.4568(3) 0.7853(3) 1.0803(2) 0.0449(18) Uani 1 1 d .
H16 H 0.4347 0.7990 1.0824 0.054 Uiso 1 1 calc R
C17 C 0.4380(3) 0.7334(3) 1.08201(19) 0.0429(18) Uani 1 1 d .
C18 C 0.4714(3) 0.7153(3) 1.0803(2) 0.0433(18) Uani 1 1 d .
H18 H 0.4593 0.6798 1.0823 0.052 Uiso 1 1 calc R
C19 C 0.5229(3) 0.7492(3) 1.0756(2) 0.0456(19) Uani 1 1 d .
H19 H 0.5459 0.7365 1.0744 0.055 Uiso 1 1 calc R
C20 C 0.3827(3) 0.6983(3) 1.08454(18) 0.0375(16) Uani 1 1 d .
C21 C 0.5053(3) 0.8224(3) 0.9225(2) 0.0415(18) Uani 1 1 d .
H21 H 0.5168 0.8578 0.9242 0.050 Uiso 1 1 calc R
C22 C 0.4551(3) 0.7899(3) 0.9181(2) 0.0467(19) Uani 1 1 d .
H22 H 0.4322 0.8026 0.9163 0.056 Uiso 1 1 calc R
C23 C 0.4367(3) 0.7371(3) 0.91620(19) 0.0377(16) Uani 1 1 d .
C24 C 0.4719(3) 0.7204(3) 0.9166(2) 0.0465(19) Uani 1 1 d .
H24 H 0.4615 0.6854 0.9140 0.056 Uiso 1 1 calc R
C25 C 0.5232(3) 0.7570(3) 0.9211(2) 0.0417(18) Uani 1 1 d .
H25 H 0.5473 0.7458 0.9218 0.050 Uiso 1 1 calc R
C26 C 0.3818(3) 0.6993(3) 0.91460(19) 0.0382(16) Uani 1 1 d .
C27 C 0.6414(3) 0.8944(3) 1.1105(2) 0.053(2) Uani 1 1 d .
C28 C 0.6418(4) 0.8461(3) 1.1145(2) 0.054(2) Uani 1 1 d .
C29 C 0.6778(3) 0.8463(3) 1.0932(2) 0.054(2) Uani 1 1 d .
C30 C 0.7011(4) 0.8932(4) 1.0747(3) 0.058(2) Uani 1 1 d .
C31 C 0.6783(3) 0.9212(3) 1.0864(2) 0.052(2) Uani 1 1 d .
C32 C 0.6128(4) 0.9118(4) 1.1297(3) 0.070(3) Uani 1 1 d .
H32A H 0.6315 0.9277 1.1497 0.105 Uiso 1 1 calc R
H32B H 0.5794 0.8828 1.1351 0.105 Uiso 1 1 calc R
H32C H 0.6083 0.9368 1.1172 0.105 Uiso 1 1 calc R
C33 C 0.6099(4) 0.8057(3) 1.1390(2) 0.062(3) Uani 1 1 d .
H33A H 0.6104 0.7743 1.1341 0.093 Uiso 1 1 calc R
H33B H 0.5747 0.7990 1.1381 0.093 Uiso 1 1 calc R
H33C H 0.6238 0.8175 1.1608 0.093 Uiso 1 1 calc R
C34 C 0.6909(4) 0.8053(4) 1.0903(3) 0.069(3) Uani 1 1 d .
H34A H 0.7271 0.8192 1.0953 0.104 Uiso 1 1 calc R
H34B H 0.6841 0.7918 1.0681 0.104 Uiso 1 1 calc R
H34C H 0.6702 0.7778 1.1056 0.104 Uiso 1 1 calc R
C35 C 0.7418(4) 0.9099(4) 1.0501(3) 0.084(4) Uani 1 1 d .
H35A H 0.7418 0.9363 1.0364 0.126 Uiso 1 1 calc R
H35B H 0.7358 0.8807 1.0366 0.126 Uiso 1 1 calc R
H35C H 0.7749 0.9237 1.0610 0.126 Uiso 1 1 calc R
C36 C 0.6916(4) 0.9738(3) 1.0741(3) 0.062(3) Uani 1 1 d .
H36A H 0.7254 0.9900 1.0639 0.093 Uiso 1 1 calc R
H36B H 0.6918 0.9946 1.0923 0.093 Uiso 1 1 calc R
H36C H 0.6662 0.9704 1.0580 0.093 Uiso 1 1 calc R
C37 C 0.6767(3) 0.9339(3) 0.9133(3) 0.058(2) Uani 1 1 d .
C38 C 0.6994(3) 0.9046(4) 0.9219(3) 0.061(3) Uani 1 1 d .
C39 C 0.6788(3) 0.8611(4) 0.9010(2) 0.058(2) Uani 1 1 d .
C40 C 0.6410(4) 0.8612(4) 0.8813(2) 0.062(3) Uani 1 1 d .
C41 C 0.6399(3) 0.9085(4) 0.8895(3) 0.060(3) Uani 1 1 d .
C42 C 0.6904(5) 0.9829(4) 0.9291(3) 0.090(4) Uani 1 1 d .
H42A H 0.7217 1.0102 0.9193 0.135 Uiso 1 1 calc R
H42B H 0.6960 0.9807 0.9523 0.135 Uiso 1 1 calc R
H42C H 0.6628 0.9904 0.9261 0.135 Uiso 1 1 calc R
C43 C 0.7419(4) 0.9181(5) 0.9467(3) 0.097(4) Uani 1 1 d .
H43A H 0.7748 0.9337 0.9356 0.146 Uiso 1 1 calc R
H43B H 0.7361 0.8870 0.9579 0.146 Uiso 1 1 calc R
H43C H 0.7419 0.9421 0.9626 0.146 Uiso 1 1 calc R
C44 C 0.6962(5) 0.8221(5) 0.9017(3) 0.089(4) Uani 1 1 d .
H44A H 0.7093 0.8203 0.8803 0.134 Uiso 1 1 calc R
H44B H 0.6674 0.7886 0.9073 0.134 Uiso 1 1 calc R
H44C H 0.7232 0.8321 0.9179 0.134 Uiso 1 1 calc R
C45 C 0.6095(5) 0.8252(5) 0.8553(3) 0.092(4) Uani 1 1 d .
H45A H 0.6285 0.8352 0.8348 0.138 Uiso 1 1 calc R
H45B H 0.5778 0.8261 0.8528 0.138 Uiso 1 1 calc R
H45C H 0.6016 0.7906 0.8611 0.138 Uiso 1 1 calc R
C46 C 0.6093(5) 0.9275(5) 0.8711(3) 0.091(4) Uani 1 1 d .
H46A H 0.6053 0.9519 0.8845 0.136 Uiso 1 1 calc R
H46B H 0.5756 0.8986 0.8658 0.136 Uiso 1 1 calc R
H46C H 0.6271 0.9441 0.8510 0.136 Uiso 1 1 calc R
C47 C 0.4928(5) 0.5830(6) 0.0833(4) 0.095(4) Uani 1 1 d .
C48 C 0.4211(7) 0.3575(7) 0.1648(6) 0.178(9) Uiso 1 1 d D
C49 C 0.4349(3) 0.6852(4) 0.9994(2) 0.055(2) Uani 1 1 d .
C50 C 0.3839(3) 0.6763(3) 0.99950(19) 0.048(2) Uani 1 1 d .
C51 C 0.3432(3) 0.6255(3) 0.99935(19) 0.0459(19) Uani 1 1 d .
C52 C 0.3526(4) 0.5839(4) 0.9999(2) 0.057(2) Uani 1 1 d .
C53 C 0.4032(5) 0.5944(5) 1.0009(2) 0.068(3) Uani 1 1 d .
H53 H 0.4097 0.5669 1.0019 0.082 Uiso 1 1 calc R
C54 C 0.4431(4) 0.6426(5) 1.0003(2) 0.066(3) Uani 1 1 d .
H54 H 0.4769 0.6483 1.0005 0.079 Uiso 1 1 calc R
C55 C 0.4756(4) 0.7385(5) 0.9993(2) 0.068(3) Uani 1 1 d .
H55 H 0.5099 0.7458 0.9990 0.082 Uiso 1 1 calc R
C56 C 0.4665(4) 0.7770(4) 0.9996(2) 0.057(2) Uani 1 1 d .
H56 H 0.4944 0.8109 0.9997 0.069 Uiso 1 1 calc R
C57 C 0.3318(6) 0.7605(5) 0.1660(3) 0.086(4) Uani 1 1 d .
C58 C 0.3313(5) 0.7131(5) 0.1666(3) 0.074(3) Uani 1 1 d .
C59 C 0.3735(7) 0.8049(6) 0.1655(4) 0.106(5) Uani 1 1 d .
H59 H 0.3718 0.8354 0.1650 0.128 Uiso 1 1 calc R
C60 C 0.2840(7) 0.7581(7) 0.1678(3) 0.112(5) Uani 1 1 d .
H60 H 0.2825 0.7886 0.1689 0.134 Uiso 1 1 calc R
C61 C 0.5126(6) 0.4154(6) 0.0647(4) 0.110(5) Uiso 1 1 d .
C62 C 0.5082(9) 0.9432(10) 0.8765(6) 0.181(9) Uiso 1 1 d .
O7 O 0.5311(5) 0.3984(5) 0.0917(3) 0.154(5) Uiso 1 1 d .
O8 O 0.4787(8) 0.8891(9) 0.8650(5) 0.256(9) Uiso 1 1 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 96.0(3) . .
N5 Ir1 C29 123.1(3) . .
C28 Ir1 C29 38.0(3) . .
N5 Ir1 C31 138.0(3) . .
C28 Ir1 C31 64.4(4) . .
C29 Ir1 C31 63.9(3) . .
N5 Ir1 N1 87.9(2) . .
C28 Ir1 N1 153.5(3) . .
C29 Ir1 N1 148.9(3) . .
C31 Ir1 N1 95.5(3) . .
N5 Ir1 C27 102.9(3) . .
C28 Ir1 C27 40.2(3) . .
C29 Ir1 C27 65.5(3) . .
C31 Ir1 C27 38.1(3) . .
N1 Ir1 C27 113.4(3) . .
N5 Ir1 C30 160.9(3) . .
C28 Ir1 C30 65.2(4) . .
C29 Ir1 C30 39.2(4) . .
C31 Ir1 C30 38.3(3) . .
N1 Ir1 C30 110.4(3) . .
C27 Ir1 C30 65.6(4) . .
N5 Ir1 N2 88.4(2) . .
C28 Ir1 N2 127.6(3) . .
C29 Ir1 N2 98.2(3) . .
C31 Ir1 N2 133.3(3) . .
N1 Ir1 N2 78.6(2) . .
C27 Ir1 N2 163.5(3) . .
C30 Ir1 N2 100.2(3) . .
N7 Ir2 C40 97.7(3) . .
N7 Ir2 C41 105.3(3) . .
C40 Ir2 C41 40.9(4) . .
N7 Ir2 C38 162.5(3) . .
C40 Ir2 C38 65.2(4) . .
C41 Ir2 C38 64.6(4) . .
N7 Ir2 N3 87.3(2) . .
C40 Ir2 N3 127.6(3) . .
C41 Ir2 N3 163.1(3) . .
C38 Ir2 N3 100.2(3) . .
N7 Ir2 C39 124.9(3) . .
C40 Ir2 C39 38.0(4) . .
C41 Ir2 C39 65.1(3) . .
C38 Ir2 C39 38.7(4) . .
N3 Ir2 C39 98.6(3) . .
N7 Ir2 N4 87.4(2) . .
C40 Ir2 N4 153.2(3) . .
C41 Ir2 N4 112.4(3) . .
C38 Ir2 N4 109.5(3) . .
N3 Ir2 N4 78.8(2) . .
C39 Ir2 N4 147.6(3) . .
N7 Ir2 C37 139.6(3) . .
C40 Ir2 C37 65.0(4) . .
C41 Ir2 C37 37.6(4) . .
C38 Ir2 C37 38.0(4) . .
N3 Ir2 C37 132.7(3) . .
C39 Ir2 C37 63.6(4) . .
N4 Ir2 C37 94.2(3) . .
C7 N1 C1 103.0(7) . .
C7 N1 Ir1 109.5(5) . .
C1 N1 Ir1 147.6(6) . .
C8 N2 C9 103.2(7) . .
C8 N2 Ir1 108.3(5) . .
C9 N2 Ir1 148.5(6) . .
C8 N3 C14 102.0(7) . .
C8 N3 Ir2 109.5(5) . .
C14 N3 Ir2 148.4(6) . .
C7 N4 C6 102.9(7) . .
C7 N4 Ir2 108.3(5) . .
C6 N4 Ir2 148.8(5) . .
C19 N5 C15 117.4(7) . .
C19 N5 Ir1 121.1(5) . .
C15 N5 Ir1 121.5(5) . .
C20 N6 C20 117.0(8) 2_665 .
C25 N7 C21 117.1(7) . .
C25 N7 Ir2 120.9(5) . .
C21 N7 Ir2 121.9(5) . .
C26 N8 C26 115.4(7) . 3_565
O2 S1 O1 121.7(11) . .
O2 S1 O3 113.6(11) . .
O1 S1 O3 108.7(9) . .
O2 S1 C47 104.5(9) . .
O1 S1 C47 105.9(8) . .
O3 S1 C47 99.7(7) . .
O4 S2 O6 119.5(8) . .
O4 S2 O5 114.1(9) . .
O6 S2 O5 117.8(7) . .
O4 S2 C48 103.4(9) . .
O6 S2 C48 105.0(8) . .
O5 S2 C48 90.6(10) . .
N1 C1 C2 131.1(8) . .
N1 C1 C6 107.9(7) . .
C2 C1 C6 121.0(7) . .
C1 C2 C3 115.7(8) . .
C4 C3 C2 121.9(8) . .
C5 C4 C3 122.6(8) . .
C4 C5 C6 117.8(8) . .
C5 C6 N4 131.0(8) . .
C5 C6 C1 121.0(7) . .
N4 C6 C1 108.0(7) . .
N1 C7 N4 118.1(7) . .
N1 C7 C8 120.7(7) . .
N4 C7 C8 120.7(8) . .
N3 C8 N2 118.9(7) . .
N3 C8 C7 120.2(8) . .
N2 C8 C7 120.2(7) . .
N2 C9 C10 132.4(8) . .
N2 C9 C14 108.1(6) . .
C10 C9 C14 119.5(7) . .
C11 C10 C9 118.4(9) . .
C12 C11 C10 120.7(8) . .
C11 C12 C13 122.9(8) . .
C14 C13 C12 114.5(9) . .
C13 C14 N3 128.2(8) . .
C13 C14 C9 123.9(7) . .
N3 C14 C9 107.7(7) . .
N5 C15 C16 124.0(8) . .
C15 C16 C17 118.3(8) . .
C18 C17 C16 119.1(8) . .
C18 C17 C20 120.9(7) . .
C16 C17 C20 119.9(7) . .
C17 C18 C19 119.4(7) . .
N5 C19 C18 121.7(7) . .
N6 C20 N6 123.1(8) 3_565 .
N6 C20 C17 117.9(7) 3_565 .
N6 C20 C17 119.0(7) . .
C22 C21 N7 123.0(7) . .
C21 C22 C23 119.9(7) . .
C24 C23 C22 118.2(7) . .
C24 C23 C26 119.4(7) . .
C22 C23 C26 122.4(7) . .
C23 C24 C25 117.6(7) . .
N7 C25 C24 124.0(7) . .
N8 C26 N8 124.6(7) . 2_665
N8 C26 C23 118.5(7) . .
N8 C26 C23 116.9(7) 2_665 .
C31 C27 C32 128.2(8) . .
C31 C27 C28 104.6(8) . .
C32 C27 C28 126.9(8) . .
C31 C27 Ir1 70.5(5) . .
C32 C27 Ir1 129.1(7) . .
C28 C27 Ir1 68.9(5) . .
C29 C28 C27 108.5(8) . .
C29 C28 C33 127.4(8) . .
C27 C28 C33 124.0(8) . .
C29 C28 Ir1 71.4(5) . .
C27 C28 Ir1 70.9(5) . .
C33 C28 Ir1 125.8(7) . .
C28 C29 C30 109.4(8) . .
C28 C29 C34 125.5(9) . .
C30 C29 C34 125.1(9) . .
C28 C29 Ir1 70.6(5) . .
C30 C29 Ir1 71.2(5) . .
C34 C29 Ir1 125.3(7) . .
C31 C30 C29 105.3(8) . .
C31 C30 C35 127.0(9) . .
C29 C30 C35 127.6(9) . .
C31 C30 Ir1 70.3(5) . .
C29 C30 Ir1 69.7(5) . .
C35 C30 Ir1 126.6(8) . .
C27 C31 C30 112.2(8) . .
C27 C31 C36 123.9(9) . .
C30 C31 C36 124.0(9) . .
C27 C31 Ir1 71.4(5) . .
C30 C31 Ir1 71.4(5) . .
C36 C31 Ir1 124.4(6) . .
C41 C37 C38 109.7(9) . .
C41 C37 C42 127.6(10) . .
C38 C37 C42 122.6(11) . .
C41 C37 Ir2 69.4(5) . .
C38 C37 Ir2 70.0(5) . .
C42 C37 Ir2 125.3(7) . .
C37 C38 C39 107.4(9) . .
C37 C38 C43 127.5(11) . .
C39 C38 C43 124.9(10) . .
C37 C38 Ir2 72.0(5) . .
C39 C38 Ir2 71.1(5) . .
C43 C38 Ir2 126.5(7) . .
C40 C39 C38 109.2(8) . .
C40 C39 C44 127.9(11) . .
C38 C39 C44 122.8(10) . .
C40 C39 Ir2 69.5(5) . .
C38 C39 Ir2 70.3(5) . .
C44 C39 Ir2 125.5(7) . .
C39 C40 C45 129.8(11) . .
C39 C40 C41 106.4(9) . .
C45 C40 C41 123.6(11) . .
C39 C40 Ir2 72.4(6) . .
C45 C40 Ir2 125.9(7) . .
C41 C40 Ir2 69.9(5) . .
C37 C41 C40 107.0(9) . .
C37 C41 C46 128.0(11) . .
C40 C41 C46 124.4(11) . .
C37 C41 Ir2 73.0(6) . .
C40 C41 Ir2 69.3(5) . .
C46 C41 Ir2 129.4(6) . .
F1 C47 F2 107.4(14) . .
F1 C47 F3 103.7(15) . .
F2 C47 F3 95.0(14) . .
F1 C47 S1 118.7(11) . .
F2 C47 S1 114.2(12) . .
F3 C47 S1 114.9(13) . .
F4 C48 F6 111.4(16) . .
F4 C48 F5 116.1(19) . .
F6 C48 F5 93.9(16) . .
F4 C48 S2 115.7(14) . .
F6 C48 S2 115.2(15) . .
F5 C48 S2 102.5(15) . .
C50 C49 C54 119.2(9) . .
C50 C49 C55 116.4(9) . .
C54 C49 C55 124.4(9) . .
C51 C50 C51 120.6(9) . 2_665
C51 C50 C49 118.8(8) . .
C51 C50 C49 120.7(8) 2_665 .
C50 C51 C50 119.4(8) . 3_565
C50 C51 C52 120.6(8) . .
C50 C51 C52 119.9(8) 3_565 .
C53 C52 C56 122.5(9) . 3_565
C53 C52 C51 118.7(9) . .
C56 C52 C51 118.8(9) 3_565 .
C54 C53 C52 122.0(10) . .
C53 C54 C49 120.7(9) . .
C56 C55 C49 122.7(9) . .
C55 C56 C52 121.5(9) . 2_665
C59 C57 C60 119.6(13) . .
C59 C57 C58 123.6(14) . .
C60 C57 C58 116.7(13) . .
C57 C58 C58 122.7(12) . 15
C57 C58 C58 117.3(12) . 14_455
C58 C58 C58 120.003(11) 15 14_455
C57 C59 C60 119.4(14) . 14_455
C57 C60 C59 120.1(15) . 15
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N5 2.108(6) .
Ir1 C28 2.139(10) .
Ir1 C29 2.149(9) .
Ir1 C31 2.155(8) .
Ir1 N1 2.163(6) .
Ir1 C27 2.167(9) .
Ir1 C30 2.169(10) .
Ir1 N2 2.186(7) .
Ir2 N7 2.106(6) .
Ir2 C40 2.130(9) .
Ir2 C41 2.139(9) .
Ir2 C38 2.157(8) .
Ir2 N3 2.167(7) .
Ir2 C39 2.167(8) .
Ir2 N4 2.172(7) .
Ir2 C37 2.184(8) .
N1 C7 1.321(10) .
N1 C1 1.391(9) .
N2 C8 1.333(10) .
N2 C9 1.376(9) .
N3 C8 1.312(10) .
N3 C14 1.417(9) .
N4 C7 1.335(10) .
N4 C6 1.383(10) .
N5 C19 1.344(10) .
N5 C15 1.350(10) .
N6 C20 1.324(9) 2_665
N6 C20 1.344(9) .
N7 C25 1.338(10) .
N7 C21 1.359(10) .
N8 C26 1.324(9) .
N8 C26 1.334(9) 3_565
O1 S1 1.367(10) .
O2 S1 1.333(14) .
O3 S1 1.440(10) .
O4 S2 1.432(11) .
O5 S2 1.515(11) .
O6 S2 1.474(9) .
S1 C47 1.721(14) .
S2 C48 1.63(2) .
F1 C47 1.267(17) .
F2 C47 1.313(16) .
F3 C47 1.32(2) .
F4 C48 1.377(16) .
F5 C48 1.391(16) .
F6 C48 1.385(16) .
C1 C2 1.409(11) .
C1 C6 1.421(12) .
C2 C3 1.411(12) .
C3 C4 1.374(13) .
C4 C5 1.370(12) .
C5 C6 1.381(11) .
C7 C8 1.411(12) .
C9 C10 1.401(10) .
C9 C14 1.420(12) .
C10 C11 1.391(12) .
C11 C12 1.390(13) .
C12 C13 1.433(12) .
C13 C14 1.378(11) .
C15 C16 1.358(11) .
C16 C17 1.381(11) .
C17 C18 1.372(11) .
C17 C20 1.473(11) .
C18 C19 1.389(11) .
C20 N6 1.323(9) 3_565
C21 C22 1.349(11) .
C22 C23 1.408(11) .
C23 C24 1.392(11) .
C23 C26 1.476(10) .
C24 C25 1.397(11) .
C26 N8 1.334(9) 2_665
C27 C31 1.410(13) .
C27 C32 1.454(14) .
C27 C28 1.479(12) .
C28 C29 1.397(13) .
C28 C33 1.507(13) .
C29 C30 1.448(13) .
C29 C34 1.488(12) .
C30 C31 1.418(13) .
C30 C35 1.478(14) .
C31 C36 1.522(12) .
C37 C41 1.394(14) .
C37 C38 1.415(14) .
C37 C42 1.478(15) .
C38 C39 1.431(14) .
C38 C43 1.531(15) .
C39 C40 1.401(14) .
C39 C44 1.519(14) .
C40 C45 1.487(16) .
C40 C41 1.490(14) .
C41 C46 1.516(14) .
C49 C50 1.428(12) .
C49 C54 1.430(14) .
C49 C55 1.462(14) .
C50 C51 1.411(11) .
C50 C51 1.419(12) 2_665
C51 C50 1.419(12) 3_565
C51 C52 1.425(12) .
C52 C53 1.403(14) .
C52 C56 1.420(14) 3_565
C53 C54 1.352(16) .
C55 C56 1.326(15) .
C56 C52 1.420(14) 2_665
C57 C59 1.307(18) .
C57 C60 1.414(19) .
C57 C58 1.431(16) .
C58 C58 1.438(12) 15
C58 C58 1.439(12) 14_455
C59 C60 1.52(2) 14_455
C60 C59 1.52(2) 15
C61 O7 1.454(19) .
C62 O8 1.50(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 0.000 0.000 0.000 2571.6 587.5
2 0.667 0.333 0.333 2566.2 587.0
3 0.483 0.075 0.871 27.3 -2.1
4 0.258 0.074 0.538 26.7 -2.4
5 0.740 0.149 0.795 26.5 -2.3
6 0.926 0.184 0.538 26.6 -2.0
7 0.184 0.258 0.462 26.8 -2.3
8 0.409 0.259 0.795 26.4 -2.0
9 0.333 0.667 0.667 2566.2 586.8
10 0.149 0.409 0.205 26.6 -2.2
11 0.924 0.407 0.871 27.2 -2.5
12 0.407 0.483 0.129 27.0 -2.4
13 0.593 0.517 0.871 27.0 -2.2
14 0.851 0.591 0.795 26.6 -2.3
15 0.075 0.593 0.129 27.2 -2.1
16 0.816 0.742 0.538 26.8 -2.1
17 0.591 0.740 0.205 26.5 -2.5
18 0.074 0.816 0.462 26.6 -2.2
19 0.260 0.851 0.205 26.5 -2.1
20 0.517 0.924 0.129 27.3 -2.3
21 0.742 0.926 0.462 26.7 -1.9
