#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:30:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178716 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/27/4082785.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_4082785
loop_
_publ_author_name
'Liu, Jing-Jing'
'Lin, Yue-Jian'
'Jin, Guo-Xin'
_publ_section_title
;
 Box-like Heterometallic Macrocycles Derived from Bis-Terpyridine
 Metalloligands
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1283
_journal_paper_doi               10.1021/om500093p
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C176 H172 Cu2 F36 Ir4 N16 O24 P4 S4'
_chemical_formula_weight         4727.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.224(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.1245(18)
_cell_length_b                   29.342(3)
_cell_length_c                   20.812(2)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.23
_cell_volume                     9544.8(17)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            56481
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        5.34
_exptl_absorpt_coefficient_mu    3.177
_exptl_absorpt_correction_T_max  0.7214
_exptl_absorpt_correction_T_min  0.4809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4692
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' '
_refine_diff_density_max         6.183
_refine_diff_density_min         -1.824
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         16756
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1154P)²+46.1282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2007
_reflns_number_gt                12089
_reflns_number_total             16756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500093p_si_002.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        9544.7(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4082785
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.26706(2) 0.644265(12) 0.476737(18) 0.03336(13) Uani 1 1 d . . .
Ir2 Ir 0.05800(2) 0.639463(12) 0.810765(19) 0.03504(13) Uani 1 1 d . . .
Cu1 Cu 0.09383(7) 0.99976(3) 0.32707(5) 0.0296(3) Uani 1 1 d . . .
N1 N 0.0951(5) 1.0009(3) 0.4306(4) 0.0329(17) Uani 1 1 d . . .
N2 N 0.1239(4) 0.9364(2) 0.3520(3) 0.0291(16) Uani 1 1 d . . .
N3 N 0.1104(5) 0.9718(2) 0.2357(3) 0.0313(17) Uani 1 1 d . . .
N4 N 0.2261(5) 0.7114(3) 0.4506(4) 0.0343(17) Uani 1 1 d . . .
N5 N 0.2182(4) 1.0337(2) 0.3512(4) 0.0295(16) Uani 1 1 d . . .
N6 N 0.0630(4) 1.0634(2) 0.3044(3) 0.0274(16) Uani 1 1 d . . .
N7 N -0.0470(5) 0.9963(3) 0.2896(4) 0.0351(18) Uani 1 1 d . . .
N8 N -0.0393(5) 1.2921(3) 0.2218(4) 0.0367(18) Uani 1 1 d . . .
O1 O 0.1459(4) 0.6362(2) 0.4931(3) 0.0339(14) Uani 1 1 d . . .
O2 O 0.2970(4) 0.6689(2) 0.5722(3) 0.0366(15) Uani 1 1 d . . .
O3 O 0.1757(4) 0.6477(2) 0.7917(3) 0.0322(14) Uani 1 1 d . . .
O4 O 0.0166(4) 0.6249(2) 0.7109(3) 0.0360(15) Uani 1 1 d . . .
O5 O 0.2298(7) 0.7195(3) 0.2037(6) 0.089(3) Uani 1 1 d . . .
O6 O 0.2750(6) 0.7965(4) 0.2304(5) 0.086(3) Uani 1 1 d . . .
O7 O 0.1274(5) 0.7780(3) 0.2023(5) 0.074(3) Uani 1 1 d . . .
P1 P 0.88475(19) 0.58200(11) 0.01911(17) 0.0555(8) Uani 1 1 d . . .
P2 P 0.3898(2) 0.42403(11) 0.58051(14) 0.0514(7) Uani 1 1 d . . .
S1 S 0.2088(2) 0.76580(11) 0.19655(17) 0.0611(8) Uani 1 1 d . . .
F1 F 0.9416(5) 0.6257(3) 0.0199(4) 0.075(2) Uani 1 1 d . . .
F2 F 0.8177(5) 0.6098(3) 0.0515(4) 0.091(3) Uani 1 1 d . . .
F3 F 0.8305(4) 0.5941(3) -0.0536(3) 0.070(2) Uani 1 1 d . . .
F4 F 0.8251(5) 0.5377(3) 0.0194(5) 0.098(3) Uani 1 1 d . . .
F5 F 0.9491(5) 0.5538(3) -0.0115(4) 0.083(2) Uani 1 1 d . . .
F6 F 0.9384(5) 0.5697(3) 0.0941(4) 0.090(3) Uani 1 1 d . . .
F7 F 0.4516(5) 0.4443(3) 0.5375(3) 0.079(2) Uani 1 1 d . . .
F8 F 0.3591(5) 0.3842(3) 0.5267(4) 0.074(2) Uani 1 1 d . . .
F9 F 0.4676(6) 0.3938(3) 0.6190(4) 0.096(3) Uani 1 1 d . . .
F10 F 0.3305(5) 0.4011(3) 0.6236(4) 0.076(2) Uani 1 1 d . . .
F11 F 0.4189(5) 0.4631(3) 0.6338(3) 0.071(2) Uani 1 1 d . . .
F12 F 0.3133(5) 0.4545(3) 0.5416(4) 0.092(3) Uani 1 1 d . . .
F13 F 0.2766(8) 0.7679(5) 0.0956(6) 0.147(5) Uani 1 1 d . . .
F14 F 0.1423(10) 0.7529(6) 0.0721(6) 0.170(6) Uani 1 1 d . . .
F15 F 0.1860(9) 0.8201(4) 0.0944(6) 0.143(5) Uani 1 1 d . . .
C1 C 0.1232(5) 0.6368(3) 0.5477(5) 0.031(2) Uani 1 1 d . . .
C2 C 0.1759(5) 0.6468(3) 0.6123(4) 0.0275(19) Uani 1 1 d . . .
C3 C 0.2611(5) 0.6606(3) 0.6200(4) 0.0297(19) Uani 1 1 d . . .
C4 C 0.3169(6) 0.6662(3) 0.6853(4) 0.031(2) Uani 1 1 d . . .
C5 C 0.4027(6) 0.6771(4) 0.6924(5) 0.041(2) Uani 1 1 d . . .
H5 H 0.4235 0.6820 0.6540 0.049 Uiso 1 1 calc R . .
C6 C 0.4571(6) 0.6807(4) 0.7535(5) 0.049(3) Uani 1 1 d . . .
H6 H 0.5157 0.6877 0.7576 0.059 Uiso 1 1 calc R . .
C7 C 0.4267(7) 0.6740(4) 0.8101(5) 0.051(3) Uani 1 1 d . . .
H7 H 0.4648 0.6768 0.8527 0.061 Uiso 1 1 calc R . .
C8 C 0.3441(6) 0.6638(3) 0.8047(5) 0.038(2) Uani 1 1 d . . .
H8 H 0.3240 0.6595 0.8436 0.046 Uiso 1 1 calc R . .
C9 C 0.2867(6) 0.6596(3) 0.7414(4) 0.031(2) Uani 1 1 d . . .
C10 C 0.1957(6) 0.6502(3) 0.7346(4) 0.0281(19) Uani 1 1 d . . .
C11 C 0.1405(5) 0.6427(3) 0.6713(4) 0.0266(18) Uani 1 1 d . . .
C12 C 0.0545(6) 0.6302(3) 0.6643(5) 0.031(2) Uani 1 1 d . . .
C13 C 0.0002(6) 0.6232(3) 0.5981(5) 0.042(2) Uani 1 1 d . . .
C14 C -0.0848(7) 0.6123(5) 0.5879(6) 0.062(3) Uani 1 1 d . . .
H14 H -0.1081 0.6085 0.6253 0.075 Uiso 1 1 calc R . .
C15 C -0.1368(9) 0.6069(6) 0.5264(7) 0.086(5) Uani 1 1 d . . .
H15 H -0.1960 0.6011 0.5217 0.103 Uiso 1 1 calc R . .
C16 C -0.1063(8) 0.6095(6) 0.4728(7) 0.079(4) Uani 1 1 d . . .
H16 H -0.1429 0.6036 0.4303 0.095 Uiso 1 1 calc R . .
C17 C -0.0221(7) 0.6207(5) 0.4786(6) 0.061(3) Uani 1 1 d . . .
H17 H -0.0009 0.6244 0.4401 0.074 Uiso 1 1 calc R . .
C18 C 0.0324(6) 0.6266(4) 0.5418(5) 0.041(2) Uani 1 1 d . . .
C19 C 0.0886(6) 1.0368(4) 0.4681(5) 0.044(2) Uani 1 1 d . . .
H19 H 0.0743 1.0656 0.4477 0.052 Uiso 1 1 calc R . .
C20 C 0.1017(6) 1.0332(4) 0.5344(5) 0.047(3) Uani 1 1 d . . .
H20 H 0.0965 1.0593 0.5602 0.056 Uiso 1 1 calc R . .
C21 C 0.1222(7) 0.9923(4) 0.5637(6) 0.054(3) Uani 1 1 d . . .
H21 H 0.1321 0.9897 0.6104 0.065 Uiso 1 1 calc R . .
C22 C 0.1288(7) 0.9547(4) 0.5265(5) 0.049(3) Uani 1 1 d . . .
H22 H 0.1424 0.9257 0.5465 0.059 Uiso 1 1 calc R . .
C23 C 0.1152(5) 0.9602(3) 0.4598(4) 0.032(2) Uani 1 1 d . . .
C24 C 0.1265(5) 0.9230(3) 0.4137(4) 0.0311(19) Uani 1 1 d . . .
C25 C 0.1452(6) 0.8782(4) 0.4337(5) 0.039(2) Uani 1 1 d . . .
H25 H 0.1477 0.8691 0.4779 0.047 Uiso 1 1 calc R . .
C26 C 0.1600(5) 0.8473(3) 0.3877(5) 0.033(2) Uani 1 1 d . . .
C27 C 0.1571(5) 0.8612(3) 0.3232(5) 0.031(2) Uani 1 1 d . . .
H27 H 0.1679 0.8402 0.2914 0.038 Uiso 1 1 calc R . .
C28 C 0.1378(5) 0.9069(3) 0.3064(4) 0.0308(19) Uani 1 1 d . . .
C29 C 0.1307(6) 0.9268(3) 0.2397(4) 0.032(2) Uani 1 1 d . . .
C30 C 0.1451(6) 0.9028(4) 0.1866(5) 0.041(2) Uani 1 1 d . . .
H30 H 0.1587 0.8713 0.1905 0.049 Uiso 1 1 calc R . .
C31 C 0.1393(7) 0.9251(4) 0.1288(5) 0.052(3) Uani 1 1 d . . .
H31 H 0.1517 0.9094 0.0923 0.063 Uiso 1 1 calc R . .
C32 C 0.1153(7) 0.9712(4) 0.1222(5) 0.042(2) Uani 1 1 d . . .
H32 H 0.1089 0.9869 0.0813 0.050 Uiso 1 1 calc R . .
C33 C 0.1017(6) 0.9924(3) 0.1765(5) 0.037(2) Uani 1 1 d . . .
H33 H 0.0851 1.0236 0.1727 0.045 Uiso 1 1 calc R . .
C34 C 0.1677(6) 0.7199(4) 0.3952(5) 0.046(3) Uani 1 1 d . . .
H34 H 0.1391 0.6950 0.3700 0.055 Uiso 1 1 calc R . .
C35 C 0.1469(7) 0.7631(3) 0.3728(5) 0.050(3) Uani 1 1 d . . .
H35 H 0.1063 0.7676 0.3317 0.060 Uiso 1 1 calc R . .
C36 C 0.1833(5) 0.7999(3) 0.4084(5) 0.032(2) Uani 1 1 d . . .
C37 C 0.2426(7) 0.7910(4) 0.4666(5) 0.047(3) Uani 1 1 d . . .
H37 H 0.2694 0.8154 0.4938 0.057 Uiso 1 1 calc R . .
C38 C 0.2633(7) 0.7468(3) 0.4856(5) 0.043(2) Uani 1 1 d . . .
H38 H 0.3059 0.7414 0.5254 0.051 Uiso 1 1 calc R . .
C39 C 0.2952(6) 1.0164(3) 0.3819(5) 0.040(2) Uani 1 1 d . . .
H39 H 0.2993 0.9847 0.3910 0.048 Uiso 1 1 calc R . .
C40 C 0.3677(6) 1.0422(4) 0.4006(5) 0.045(3) Uani 1 1 d . . .
H40 H 0.4212 1.0287 0.4211 0.054 Uiso 1 1 calc R . .
C41 C 0.3607(7) 1.0883(4) 0.3889(6) 0.053(3) Uani 1 1 d . . .
H41 H 0.4101 1.1071 0.4013 0.063 Uiso 1 1 calc R . .
C42 C 0.2830(6) 1.1074(3) 0.3594(5) 0.041(2) Uani 1 1 d . . .
H42 H 0.2775 1.1393 0.3518 0.050 Uiso 1 1 calc R . .
C43 C 0.2126(6) 1.0788(3) 0.3412(4) 0.0313(19) Uani 1 1 d . . .
C44 C 0.1247(5) 1.0955(3) 0.3120(4) 0.0282(19) Uani 1 1 d . . .
C45 C 0.1045(6) 1.1393(3) 0.2950(4) 0.031(2) Uani 1 1 d . . .
H45 H 0.1493 1.1609 0.2990 0.037 Uiso 1 1 calc R . .
C46 C 0.0194(6) 1.1540(3) 0.2718(4) 0.034(2) Uani 1 1 d . . .
C47 C -0.0437(6) 1.1198(3) 0.2660(4) 0.0291(19) Uani 1 1 d . . .
H47 H -0.1026 1.1274 0.2508 0.035 Uiso 1 1 calc R . .
C48 C -0.0202(5) 1.0758(3) 0.2823(4) 0.0268(18) Uani 1 1 d . . .
C49 C -0.0827(6) 1.0378(3) 0.2747(4) 0.033(2) Uani 1 1 d . . .
C50 C -0.1697(6) 1.0443(3) 0.2536(5) 0.041(2) Uani 1 1 d . . .
H50 H -0.1935 1.0738 0.2431 0.049 Uiso 1 1 calc R . .
C51 C -0.2220(7) 1.0055(4) 0.2484(6) 0.061(3) Uani 1 1 d . . .
H51 H -0.2825 1.0087 0.2362 0.073 Uiso 1 1 calc R . .
C52 C -0.1867(8) 0.9635(4) 0.2606(6) 0.061(3) Uani 1 1 d . . .
H52 H -0.2214 0.9369 0.2554 0.073 Uiso 1 1 calc R . .
C53 C -0.0986(8) 0.9606(4) 0.2810(6) 0.053(3) Uani 1 1 d . . .
H53 H -0.0736 0.9312 0.2892 0.063 Uiso 1 1 calc R . .
C54 C 0.0325(6) 1.2813(3) 0.2685(4) 0.035(2) Uani 1 1 d . . .
H54 H 0.0705 1.3046 0.2895 0.041 Uiso 1 1 calc R . .
C55 C 0.0503(6) 1.2360(3) 0.2856(5) 0.036(2) Uani 1 1 d . . .
H55 H 0.0999 1.2289 0.3193 0.044 Uiso 1 1 calc R . .
C56 C -0.0011(6) 1.2014(3) 0.2554(5) 0.035(2) Uani 1 1 d . . .
C57 C -0.0745(6) 1.2139(3) 0.2067(5) 0.037(2) Uani 1 1 d . . .
H57 H -0.1116 1.1911 0.1831 0.045 Uiso 1 1 calc R . .
C58 C -0.0921(6) 1.2593(3) 0.1936(5) 0.039(2) Uani 1 1 d . . .
H58 H -0.1442 1.2674 0.1632 0.047 Uiso 1 1 calc R . .
C59 C 0.3945(6) 0.6285(4) 0.4748(5) 0.048(3) Uani 1 1 d . . .
C60 C 0.3528(6) 0.5882(3) 0.4940(5) 0.041(2) Uani 1 1 d . . .
C61 C 0.2836(7) 0.5774(3) 0.4404(5) 0.045(2) Uani 1 1 d . . .
C62 C 0.2777(8) 0.6095(4) 0.3884(5) 0.055(3) Uani 1 1 d . . .
C63 C 0.3481(7) 0.6409(4) 0.4101(5) 0.042(2) Uani 1 1 d . . .
C64 C 0.4693(7) 0.6511(4) 0.5158(7) 0.064(3) Uani 1 1 d . . .
H64A H 0.5207 0.6406 0.5032 0.097 Uiso 1 1 calc R . .
H64B H 0.4739 0.6439 0.5625 0.097 Uiso 1 1 calc R . .
H64C H 0.4635 0.6842 0.5093 0.097 Uiso 1 1 calc R . .
C65 C 0.3820(9) 0.5633(4) 0.5592(7) 0.069(4) Uani 1 1 d . . .
H65A H 0.3320 0.5527 0.5738 0.104 Uiso 1 1 calc R . .
H65B H 0.4158 0.5839 0.5926 0.104 Uiso 1 1 calc R . .
H65C H 0.4172 0.5371 0.5535 0.104 Uiso 1 1 calc R . .
C66 C 0.2199(8) 0.5389(4) 0.4382(8) 0.070(4) Uani 1 1 d . . .
H66A H 0.2401 0.5115 0.4198 0.105 Uiso 1 1 calc R . .
H66B H 0.1640 0.5479 0.4103 0.105 Uiso 1 1 calc R . .
H66C H 0.2144 0.5325 0.4832 0.105 Uiso 1 1 calc R . .
C67 C 0.2163(9) 0.6068(6) 0.3225(6) 0.081(5) Uani 1 1 d . . .
H67A H 0.2281 0.5794 0.2992 0.121 Uiso 1 1 calc R . .
H67B H 0.2226 0.6339 0.2965 0.121 Uiso 1 1 calc R . .
H67C H 0.1579 0.6054 0.3282 0.121 Uiso 1 1 calc R . .
C68 C 0.3714(10) 0.6785(6) 0.3714(7) 0.080(4) Uani 1 1 d . . .
H68A H 0.4000 0.7025 0.4016 0.121 Uiso 1 1 calc R . .
H68B H 0.3196 0.6909 0.3416 0.121 Uiso 1 1 calc R . .
H68C H 0.4101 0.6673 0.3453 0.121 Uiso 1 1 calc R . .
C69 C -0.0190(7) 0.6452(4) 0.8811(6) 0.047(3) Uani 1 1 d . . .
C70 C -0.0412(7) 0.6057(4) 0.8422(6) 0.054(3) Uani 1 1 d . . .
C71 C 0.0343(9) 0.5755(4) 0.8535(6) 0.059(3) Uani 1 1 d . . .
C72 C 0.0990(8) 0.5978(4) 0.8986(6) 0.055(3) Uani 1 1 d . . .
C73 C 0.0700(8) 0.6411(4) 0.9152(5) 0.049(3) Uani 1 1 d . . .
C74 C -0.0763(8) 0.6842(5) 0.8835(7) 0.072(4) Uani 1 1 d . . .
H74A H -0.1262 0.6827 0.8456 0.108 Uiso 1 1 calc R . .
H74B H -0.0455 0.7128 0.8816 0.108 Uiso 1 1 calc R . .
H74C H -0.0952 0.6831 0.9247 0.108 Uiso 1 1 calc R . .
C75 C -0.1272(9) 0.5942(6) 0.7951(8) 0.087(5) Uani 1 1 d . . .
H75A H -0.1636 0.5788 0.8197 0.130 Uiso 1 1 calc R . .
H75B H -0.1179 0.5740 0.7600 0.130 Uiso 1 1 calc R . .
H75C H -0.1551 0.6222 0.7753 0.130 Uiso 1 1 calc R . .
C76 C 0.0357(12) 0.5312(4) 0.8238(8) 0.088(5) Uani 1 1 d . . .
H76A H 0.0910 0.5266 0.8131 0.133 Uiso 1 1 calc R . .
H76B H -0.0103 0.5293 0.7832 0.133 Uiso 1 1 calc R . .
H76C H 0.0275 0.5076 0.8550 0.133 Uiso 1 1 calc R . .
C77 C 0.1891(9) 0.5795(6) 0.9249(8) 0.089(5) Uani 1 1 d . . .
H77A H 0.1867 0.5504 0.9475 0.134 Uiso 1 1 calc R . .
H77B H 0.2229 0.6014 0.9562 0.134 Uiso 1 1 calc R . .
H77C H 0.2159 0.5749 0.8879 0.134 Uiso 1 1 calc R . .
C78 C 0.1176(11) 0.6735(6) 0.9648(6) 0.088(5) Uani 1 1 d . . .
H78A H 0.1041 0.6679 1.0075 0.132 Uiso 1 1 calc R . .
H78B H 0.1014 0.7047 0.9502 0.132 Uiso 1 1 calc R . .
H78C H 0.1792 0.6694 0.9696 0.132 Uiso 1 1 calc R . .
C79 C 0.2042(11) 0.7767(6) 0.1103(9) 0.086(5) Uani 1 1 d . . .
S2 S 0.0415(7) 0.1626(3) 0.4817(4) 0.111(3) Uani 0.738(10) 1 d PD A 1
O8 O 0.0637(12) 0.1388(5) 0.5423(5) 0.104(5) Uani 0.738(10) 1 d PD A 1
O9 O -0.0342(12) 0.1484(8) 0.4368(9) 0.169(9) Uani 0.738(10) 1 d PDU A 1
O10 O 0.1115(14) 0.1594(10) 0.4448(10) 0.212(12) Uani 0.738(10) 1 d PDU A 1
C80 C 0.0464(16) 0.2222(6) 0.4915(13) 0.172(9) Uiso 0.738(10) 1 d PD A 1
F16 F 0.0286(16) 0.2463(9) 0.4379(10) 0.199(9) Uiso 0.738(10) 1 d PD A 1
F17 F -0.0110(14) 0.2317(9) 0.5242(11) 0.211(10) Uiso 0.738(10) 1 d PD A 1
F18 F 0.1238(14) 0.2350(8) 0.5273(15) 0.302(17) Uiso 0.738(10) 1 d PD A 1
S2' S 0.0805(17) 0.1754(7) 0.4898(12) 0.111(3) Uani 0.262(10) 1 d PDU A 2
O8' O 0.1533(18) 0.1958(12) 0.5339(14) 0.104(5) Uani 0.262(10) 1 d PD A 2
O9' O 0.097(3) 0.1440(12) 0.443(2) 0.169(9) Uani 0.262(10) 1 d PD A 2
O10' O 0.0120(19) 0.1656(14) 0.5194(17) 0.091(11) Uani 0.262(10) 1 d PDU A 2
C80' C 0.037(3) 0.2221(11) 0.4374(16) 0.172(9) Uiso 0.262(10) 1 d PDU A 2
F16' F -0.041(2) 0.239(2) 0.433(3) 0.199(9) Uiso 0.262(10) 1 d PD A 2
F17' F 0.041(4) 0.2163(17) 0.3754(14) 0.38(4) Uiso 0.262(10) 1 d PDU A 2
F18' F 0.090(3) 0.2553(16) 0.461(2) 0.146(17) Uiso 0.262(10) 1 d PDU A 2
C81 C 0.8921(17) 0.4842(8) 0.4132(13) 0.156(9) Uani 1 1 d DU . .
H81A H 0.8555 0.5077 0.4254 0.234 Uiso 1 1 calc R . .
H81B H 0.9186 0.4661 0.4524 0.234 Uiso 1 1 calc R . .
H81C H 0.8575 0.4643 0.3791 0.234 Uiso 1 1 calc R . .
C82 C 0.9598(15) 0.5062(8) 0.3869(12) 0.150(9) Uani 1 1 d DU . .
H82A H 0.9965 0.5258 0.4211 0.179 Uiso 1 1 calc R . .
H82B H 0.9961 0.4830 0.3727 0.179 Uiso 1 1 calc R . .
C83 C 0.9744(18) 0.5587(10) 0.3033(15) 0.176(11) Uani 1 1 d DU . .
H83A H 1.0128 0.5387 0.2853 0.212 Uiso 1 1 calc R . .
H83B H 1.0086 0.5806 0.3352 0.212 Uiso 1 1 calc R . .
C84 C 0.907(2) 0.5827(11) 0.2478(17) 0.218(15) Uani 1 1 d DU . .
H84A H 0.8521 0.5664 0.2406 0.327 Uiso 1 1 calc R . .
H84B H 0.9261 0.5827 0.2067 0.327 Uiso 1 1 calc R . .
H84C H 0.8991 0.6142 0.2610 0.327 Uiso 1 1 calc R . .
O11 O 0.9158(9) 0.5329(5) 0.3318(8) 0.130(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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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
O2 Ir1 O1 83.6(2) . .
O2 Ir1 N4 84.5(3) . .
O1 Ir1 N4 84.3(3) . .
O2 Ir1 C59 95.6(3) . .
O1 Ir1 C59 159.3(4) . .
N4 Ir1 C59 116.3(4) . .
O2 Ir1 C60 96.9(3) . .
O1 Ir1 C60 119.0(3) . .
N4 Ir1 C60 156.8(4) . .
C59 Ir1 C60 40.4(4) . .
O2 Ir1 C63 127.6(3) . .
O1 Ir1 C63 148.6(3) . .
N4 Ir1 C63 94.5(3) . .
C59 Ir1 C63 39.0(4) . .
C60 Ir1 C63 66.2(4) . .
O2 Ir1 C61 130.0(3) . .
O1 Ir1 C61 99.1(3) . .
N4 Ir1 C61 145.5(4) . .
C59 Ir1 C61 65.7(4) . .
C60 Ir1 C61 38.5(4) . .
C63 Ir1 C61 65.1(4) . .
O2 Ir1 C62 161.0(4) . .
O1 Ir1 C62 111.3(4) . .
N4 Ir1 C62 108.1(4) . .
C59 Ir1 C62 66.3(4) . .
C60 Ir1 C62 65.8(4) . .
C63 Ir1 C62 39.5(4) . .
C61 Ir1 C62 38.7(4) . .
O3 Ir2 O4 85.2(2) . .
O3 Ir2 N8 83.8(3) . 3_576
O4 Ir2 N8 83.6(3) . 3_576
O3 Ir2 C70 157.3(3) . .
O4 Ir2 C70 97.6(4) . .
N8 Ir2 C70 118.9(4) 3_576 .
O3 Ir2 C73 109.8(4) . .
O4 Ir2 C73 162.8(4) . .
N8 Ir2 C73 106.0(4) 3_576 .
C70 Ir2 C73 65.3(5) . .
O3 Ir2 C69 147.4(4) . .
O4 Ir2 C69 127.2(4) . .
N8 Ir2 C69 94.8(4) 3_576 .
C70 Ir2 C69 38.5(5) . .
C73 Ir2 C69 39.3(4) . .
O3 Ir2 C71 116.8(4) . .
O4 Ir2 C71 100.9(4) . .
N8 Ir2 C71 159.1(4) 3_576 .
C70 Ir2 C71 40.5(4) . .
C73 Ir2 C71 65.1(5) . .
C69 Ir2 C71 66.1(4) . .
O3 Ir2 C72 97.2(3) . .
O4 Ir2 C72 133.6(4) . .
N8 Ir2 C72 142.8(4) 3_576 .
C70 Ir2 C72 64.7(4) . .
C73 Ir2 C72 38.7(4) . .
C69 Ir2 C72 64.8(4) . .
C71 Ir2 C72 37.5(5) . .
N6 Cu1 N2 178.5(3) . .
N6 Cu1 N3 103.3(3) . .
N2 Cu1 N3 78.2(3) . .
N6 Cu1 N1 99.5(3) . .
N2 Cu1 N1 79.0(3) . .
N3 Cu1 N1 157.0(3) . .
N6 Cu1 N5 77.6(3) . .
N2 Cu1 N5 102.6(3) . .
N3 Cu1 N5 94.1(3) . .
N1 Cu1 N5 88.8(3) . .
N6 Cu1 N7 77.3(3) . .
N2 Cu1 N7 102.4(3) . .
N3 Cu1 N7 90.6(3) . .
N1 Cu1 N7 96.3(3) . .
N5 Cu1 N7 154.9(3) . .
C19 N1 C23 118.9(8) . .
C19 N1 Cu1 128.2(7) . .
C23 N1 Cu1 112.4(6) . .
C24 N2 C28 121.3(8) . .
C24 N2 Cu1 118.8(6) . .
C28 N2 Cu1 119.9(6) . .
C33 N3 C29 117.5(8) . .
C33 N3 Cu1 129.0(6) . .
C29 N3 Cu1 113.5(6) . .
C34 N4 C38 117.5(8) . .
C34 N4 Ir1 120.9(7) . .
C38 N4 Ir1 121.4(6) . .
C43 N5 C39 117.7(8) . .
C43 N5 Cu1 113.1(6) . .
C39 N5 Cu1 128.7(6) . .
C44 N6 C48 119.4(7) . .
C44 N6 Cu1 120.0(6) . .
C48 N6 Cu1 120.6(6) . .
C53 N7 C49 117.6(9) . .
C53 N7 Cu1 129.9(7) . .
C49 N7 Cu1 112.5(6) . .
C58 N8 C54 119.4(8) . .
C58 N8 Ir2 121.5(6) . 3_576
C54 N8 Ir2 118.8(6) . 3_576
C1 O1 Ir1 129.1(6) . .
C3 O2 Ir1 129.4(6) . .
C10 O3 Ir2 129.1(6) . .
C12 O4 Ir2 129.9(6) . .
F1 P1 F5 89.6(5) . .
F1 P1 F3 90.6(4) . .
F5 P1 F3 89.8(4) . .
F1 P1 F4 178.7(5) . .
F5 P1 F4 91.8(5) . .
F3 P1 F4 89.6(5) . .
F1 P1 F2 91.9(5) . .
F5 P1 F2 178.4(5) . .
F3 P1 F2 90.9(4) . .
F4 P1 F2 86.8(5) . .
F1 P1 F6 90.0(4) . .
F5 P1 F6 91.3(5) . .
F3 P1 F6 178.7(5) . .
F4 P1 F6 89.7(5) . .
F2 P1 F6 88.0(5) . .
F12 P2 F11 90.5(4) . .
F12 P2 F9 179.1(6) . .
F11 P2 F9 89.5(5) . .
F12 P2 F7 91.1(5) . .
F11 P2 F7 90.3(4) . .
F9 P2 F7 88.0(5) . .
F12 P2 F10 91.5(5) . .
F11 P2 F10 91.5(4) . .
F9 P2 F10 89.4(5) . .
F7 P2 F10 176.9(5) . .
F12 P2 F8 89.2(4) . .
F11 P2 F8 179.2(5) . .
F9 P2 F8 90.8(5) . .
F7 P2 F8 90.4(4) . .
F10 P2 F8 87.8(4) . .
O7 S1 O5 116.6(6) . .
O7 S1 O6 113.4(6) . .
O5 S1 O6 115.2(7) . .
O7 S1 C79 103.3(7) . .
O5 S1 C79 103.1(7) . .
O6 S1 C79 102.7(8) . .
O1 C1 C2 127.2(8) . .
O1 C1 C18 114.9(8) . .
C2 C1 C18 118.0(8) . .
C3 C2 C1 120.3(8) . .
C3 C2 C11 119.7(8) . .
C1 C2 C11 120.0(8) . .
O2 C3 C2 125.3(8) . .
O2 C3 C4 114.2(7) . .
C2 C3 C4 120.5(8) . .
C9 C4 C5 119.2(8) . .
C9 C4 C3 120.7(8) . .
C5 C4 C3 120.0(8) . .
C6 C5 C4 120.9(9) . .
C5 C6 C7 119.9(9) . .
C8 C7 C6 120.5(9) . .
C7 C8 C9 120.3(9) . .
C4 C9 C8 119.2(8) . .
C4 C9 C10 119.8(8) . .
C8 C9 C10 121.0(8) . .
O3 C10 C11 126.8(8) . .
O3 C10 C9 112.9(8) . .
C11 C10 C9 120.3(8) . .
C12 C11 C10 121.0(8) . .
C12 C11 C2 120.4(8) . .
C10 C11 C2 118.5(8) . .
O4 C12 C11 126.7(8) . .
O4 C12 C13 114.3(8) . .
C11 C12 C13 119.0(8) . .
C14 C13 C18 116.8(10) . .
C14 C13 C12 121.8(10) . .
C18 C13 C12 121.5(9) . .
C15 C14 C13 122.4(12) . .
C16 C15 C14 121.0(13) . .
C15 C16 C17 120.2(12) . .
C16 C17 C18 119.3(12) . .
C13 C18 C17 120.1(9) . .
C13 C18 C1 120.9(9) . .
C17 C18 C1 119.0(9) . .
N1 C19 C20 121.6(11) . .
C19 C20 C21 119.4(11) . .
C20 C21 C22 120.4(10) . .
C23 C22 C21 117.8(11) . .
N1 C23 C22 121.8(9) . .
N1 C23 C24 114.4(8) . .
C22 C23 C24 123.6(9) . .
N2 C24 C25 121.4(8) . .
N2 C24 C23 115.0(8) . .
C25 C24 C23 123.4(8) . .
C26 C25 C24 118.4(9) . .
C25 C26 C27 120.4(9) . .
C25 C26 C36 119.4(8) . .
C27 C26 C36 120.1(9) . .
C26 C27 C28 118.2(8) . .
N2 C28 C27 120.4(8) . .
N2 C28 C29 114.8(8) . .
C27 C28 C29 124.8(8) . .
N3 C29 C30 122.3(9) . .
N3 C29 C28 113.6(8) . .
C30 C29 C28 124.1(8) . .
C31 C30 C29 118.6(9) . .
C30 C31 C32 120.6(9) . .
C33 C32 C31 117.3(9) . .
N3 C33 C32 123.6(9) . .
N4 C34 C35 122.4(10) . .
C36 C35 C34 121.0(9) . .
C35 C36 C37 116.3(9) . .
C35 C36 C26 123.0(8) . .
C37 C36 C26 120.7(9) . .
C36 C37 C38 120.2(10) . .
N4 C38 C37 122.4(9) . .
N5 C39 C40 123.5(9) . .
C39 C40 C41 117.9(9) . .
C40 C41 C42 120.4(10) . .
C41 C42 C43 118.1(9) . .
N5 C43 C42 122.4(8) . .
N5 C43 C44 114.3(8) . .
C42 C43 C44 123.3(8) . .
N6 C44 C45 120.6(8) . .
N6 C44 C43 114.8(7) . .
C45 C44 C43 124.5(8) . .
C44 C45 C46 122.3(9) . .
C45 C46 C47 115.6(8) . .
C45 C46 C56 121.5(9) . .
C47 C46 C56 122.9(8) . .
C48 C47 C46 120.1(8) . .
N6 C48 C47 122.0(8) . .
N6 C48 C49 115.1(7) . .
C47 C48 C49 122.9(8) . .
N7 C49 C50 122.8(9) . .
N7 C49 C48 114.3(8) . .
C50 C49 C48 122.9(8) . .
C49 C50 C51 117.3(10) . .
C52 C51 C50 120.3(11) . .
C51 C52 C53 117.8(10) . .
N7 C53 C52 124.0(10) . .
N8 C54 C55 119.7(9) . .
C56 C55 C54 122.1(9) . .
C55 C56 C57 116.7(9) . .
C55 C56 C46 121.9(8) . .
C57 C56 C46 121.5(9) . .
C58 C57 C56 119.4(9) . .
N8 C58 C57 122.5(9) . .
C63 C59 C64 127.4(12) . .
C63 C59 C60 107.2(9) . .
C64 C59 C60 125.3(11) . .
C63 C59 Ir1 70.9(6) . .
C64 C59 Ir1 123.9(8) . .
C60 C59 Ir1 70.0(5) . .
C61 C60 C59 107.1(9) . .
C61 C60 C65 127.9(11) . .
C59 C60 C65 125.0(10) . .
C61 C60 Ir1 71.6(5) . .
C59 C60 Ir1 69.6(5) . .
C65 C60 Ir1 125.0(8) . .
C60 C61 C62 110.3(10) . .
C60 C61 C66 126.1(11) . .
C62 C61 C66 123.5(11) . .
C60 C61 Ir1 69.9(5) . .
C62 C61 Ir1 70.8(6) . .
C66 C61 Ir1 123.3(8) . .
C61 C62 C63 106.6(10) . .
C61 C62 C67 125.1(13) . .
C63 C62 C67 128.0(12) . .
C61 C62 Ir1 70.6(6) . .
C63 C62 Ir1 69.6(6) . .
C67 C62 Ir1 129.9(9) . .
C59 C63 C62 108.8(10) . .
C59 C63 C68 124.5(11) . .
C62 C63 C68 126.6(11) . .
C59 C63 Ir1 70.0(6) . .
C62 C63 Ir1 70.9(6) . .
C68 C63 Ir1 127.1(8) . .
C70 C69 C73 107.3(10) . .
C70 C69 C74 125.6(12) . .
C73 C69 C74 127.0(12) . .
C70 C69 Ir2 69.6(6) . .
C73 C69 Ir2 69.9(6) . .
C74 C69 Ir2 123.6(8) . .
C69 C70 C71 108.6(11) . .
C69 C70 C75 128.0(11) . .
C71 C70 C75 123.4(13) . .
C69 C70 Ir2 71.9(6) . .
C71 C70 Ir2 71.0(6) . .
C75 C70 Ir2 122.8(8) . .
C72 C71 C76 128.9(13) . .
C72 C71 C70 106.1(11) . .
C76 C71 C70 124.9(14) . .
C72 C71 Ir2 71.7(6) . .
C76 C71 Ir2 125.8(9) . .
C70 C71 Ir2 68.5(6) . .
C71 C72 C73 110.4(10) . .
C71 C72 C77 124.8(13) . .
C73 C72 C77 124.7(13) . .
C71 C72 Ir2 70.9(6) . .
C73 C72 Ir2 69.6(6) . .
C77 C72 Ir2 124.8(8) . .
C72 C73 C69 107.5(11) . .
C72 C73 C78 126.9(13) . .
C69 C73 C78 125.1(12) . .
C72 C73 Ir2 71.7(6) . .
C69 C73 Ir2 70.8(6) . .
C78 C73 Ir2 129.0(8) . .
F13 C79 F14 110.1(15) . .
F13 C79 F15 106.7(16) . .
F14 C79 F15 105.6(15) . .
F13 C79 S1 112.2(12) . .
F14 C79 S1 110.3(14) . .
F15 C79 S1 111.6(11) . .
O9 S2 O8 115.9(11) . .
O9 S2 O10 106.1(11) . .
O8 S2 O10 111.5(12) . .
O9 S2 C80 112.2(14) . .
O8 S2 C80 113.2(11) . .
O10 S2 C80 95.9(15) . .
F16 C80 F17 107.3(17) . .
F16 C80 F18 107.9(17) . .
F17 C80 F18 109.4(18) . .
F16 C80 S2 117(2) . .
F17 C80 S2 104.7(19) . .
F18 C80 S2 110.6(16) . .
O9' S2' O10' 117.5(17) . .
O9' S2' O8' 117.0(17) . .
O10' S2' O8' 114.2(15) . .
O9' S2' C80' 101.0(14) . .
O10' S2' C80' 101.0(14) . .
O8' S2' C80' 102.0(14) . .
F18' C80' F17' 106.4(16) . .
F18' C80' F16' 105.3(16) . .
F17' C80' F16' 104.8(15) . .
F18' C80' S2' 103(3) . .
F17' C80' S2' 113.1(19) . .
F16' C80' S2' 123(3) . .
O11 C82 C81 105.6(18) . .
O11 C83 C84 98(2) . .
C82 O11 C83 112(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 O2 2.058(6) .
Ir1 O1 2.077(6) .
Ir1 N4 2.106(8) .
Ir1 C59 2.116(9) .
Ir1 C60 2.122(9) .
Ir1 C63 2.129(10) .
Ir1 C61 2.144(10) .
Ir1 C62 2.147(10) .
Ir2 O3 2.046(6) .
Ir2 O4 2.065(7) .
Ir2 N8 2.116(7) 3_576
Ir2 C70 2.117(10) .
Ir2 C73 2.134(10) .
Ir2 C69 2.146(10) .
Ir2 C71 2.152(10) .
Ir2 C72 2.162(10) .
Cu1 N6 1.959(7) .
Cu1 N2 1.959(7) .
Cu1 N3 2.147(7) .
Cu1 N1 2.151(7) .
Cu1 N5 2.184(7) .
Cu1 N7 2.214(8) .
N1 C19 1.330(13) .
N1 C23 1.343(12) .
N2 C24 1.334(11) .
N2 C28 1.344(11) .
N3 C33 1.348(12) .
N3 C29 1.358(11) .
N4 C34 1.322(12) .
N4 C38 1.324(13) .
N5 C43 1.339(11) .
N5 C39 1.347(12) .
N6 C44 1.351(11) .
N6 C48 1.357(11) .
N7 C53 1.322(13) .
N7 C49 1.351(12) .
N8 C58 1.323(12) .
N8 C54 1.354(12) .
N8 Ir2 2.116(7) 3_576
O1 C1 1.278(11) .
O2 C3 1.291(10) .
O3 C10 1.307(10) .
O4 C12 1.278(11) .
O5 S1 1.400(10) .
O6 S1 1.441(10) .
O7 S1 1.394(9) .
P1 F1 1.574(8) .
P1 F5 1.578(8) .
P1 F3 1.590(7) .
P1 F4 1.618(9) .
P1 F2 1.627(9) .
P1 F6 1.629(8) .
P2 F12 1.577(8) .
P2 F11 1.584(7) .
P2 F9 1.585(8) .
P2 F7 1.607(8) .
P2 F10 1.610(8) .
P2 F8 1.611(7) .
S1 C79 1.807(18) .
F13 C79 1.302(18) .
F14 C79 1.314(19) .
F15 C79 1.332(18) .
C1 C2 1.433(12) .
C1 C18 1.469(13) .
C2 C3 1.403(12) .
C2 C11 1.480(13) .
C3 C4 1.442(12) .
C4 C9 1.385(12) .
C4 C5 1.391(12) .
C5 C6 1.360(13) .
C6 C7 1.397(15) .
C7 C8 1.343(14) .
C8 C9 1.418(13) .
C9 C10 1.466(13) .
C10 C11 1.415(12) .
C11 C12 1.407(13) .
C12 C13 1.455(14) .
C13 C14 1.372(14) .
C13 C18 1.397(14) .
C14 C15 1.356(17) .
C15 C16 1.328(19) .
C16 C17 1.374(17) .
C17 C18 1.403(15) .
C19 C20 1.346(14) .
C20 C21 1.350(17) .
C21 C22 1.368(16) .
C22 C23 1.360(13) .
C23 C24 1.494(13) .
C24 C25 1.388(14) .
C25 C26 1.382(14) .
C26 C27 1.393(13) .
C26 C36 1.477(13) .
C27 C28 1.402(12) .
C28 C29 1.484(12) .
C29 C30 1.375(13) .
C30 C31 1.354(15) .
C31 C32 1.404(15) .
C32 C33 1.357(14) .
C34 C35 1.363(14) .
C35 C36 1.359(14) .
C36 C37 1.370(13) .
C37 C38 1.373(14) .
C39 C40 1.366(14) .
C40 C41 1.373(15) .
C41 C42 1.373(14) .
C42 C43 1.387(13) .
C43 C44 1.482(12) .
C44 C45 1.352(12) .
C45 C46 1.406(13) .
C46 C47 1.414(13) .
C46 C56 1.452(13) .
C47 C48 1.364(12) .
C48 C49 1.484(12) .
C49 C50 1.376(13) .
C50 C51 1.404(15) .
C51 C52 1.355(17) .
C52 C53 1.382(17) .
C54 C55 1.388(13) .
C55 C56 1.361(13) .
C56 C57 1.403(13) .
C57 C58 1.377(13) .
C59 C63 1.419(15) .
C59 C64 1.454(16) .
C59 C60 1.464(16) .
C60 C61 1.407(14) .
C60 C65 1.511(16) .
C61 C62 1.420(15) .
C61 C66 1.520(16) .
C62 C63 1.447(17) .
C62 C67 1.483(16) .
C63 C68 1.468(17) .
C69 C70 1.407(17) .
C69 C73 1.440(16) .
C69 C74 1.481(15) .
C70 C71 1.478(16) .
C70 C75 1.526(18) .
C71 C72 1.385(18) .
C71 C76 1.441(18) .
C72 C73 1.423(16) .
C72 C77 1.520(17) .
C73 C78 1.473(19) .
S2 O9 1.407(14) .
S2 O8 1.407(12) .
S2 O10 1.517(14) .
S2 C80 1.761(17) .
C80 F16 1.291(17) .
C80 F17 1.307(18) .
C80 F18 1.341(18) .
S2' O9' 1.410(17) .
S2' O10' 1.419(17) .
S2' O8' 1.431(17) .
S2' C80' 1.786(18) .
C80' F18' 1.308(19) .
C80' F17' 1.318(19) .
C80' F16' 1.338(19) .
C81 C82 1.483(18) .
C82 O11 1.424(16) .
C83 O11 1.45(3) .
C83 C84 1.550(18) .
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 -0.036 0.250 0.960 659.9 80.0
2 -0.002 0.750 0.078 660.0 79.6
3 0.152 0.491 0.294 44.4 -1.9
4 0.347 -0.009 0.206 44.4 -3.5
5 0.652 0.009 0.794 44.3 -1.9
6 0.847 0.509 0.706 44.4 -3.2
