#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529077.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_1529077
loop_
_publ_author_name
'Mortezaei, Shahab'
'Catarineu, Noelle R.'
'Duan, Xueyou'
'Hu, Chunhua'
'Canary, James W.'
_publ_section_title
;
 Redox-configurable ambidextrous catalysis: structural and mechanistic
 insight
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5904
_journal_paper_doi               10.1039/C5SC02144H
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration rmad
_chemical_formula_moiety
'C110 H84 Cu2 F24 N14 O6 S2, 2(Cl O4), 1.65(C2 H3 N)'
_chemical_formula_sum            'C113.3 H88.95 Cl2 Cu2 F24 N15.65 O14 S2'
_chemical_formula_weight         2611.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-08 deposited with the CCDC.
2015-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.930(6)
_cell_length_b                   29.930(6)
_cell_length_c                   28.878(6)
_cell_measurement_reflns_used    9233
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.20
_cell_volume                     22403(8)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '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  0.0863
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            163141
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.8129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7981.8
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_platon_squeeze_details
; 
R factors fro the data before running PLATON/SQUEEZE:
_refine_ls_R_factor_all           0.1437 
_refine_ls_R_factor_gt            0.1047 
_refine_ls_wR_factor_ref          0.3180 
_refine_ls_wR_factor_gt           0.2818 
;
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1393
_refine_ls_number_reflns         20779
_refine_ls_number_restraints     305
_refine_ls_restrained_S_all      6.121
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2228
_reflns_number_gt                15401
_reflns_number_total             20779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc02144h2.cif
_cod_data_source_block           13jca3h-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529077.cif.
;
_cod_original_formula_sum        'C113.30 H88.95 Cl2 Cu2 F24 N15.65 O14 S2'
_cod_database_code               1529077
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
'y, x, -z'
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
Cu1 Cu 0.57718(19) 0.5511(2) 0.13927(17) 0.0421(14) Uani 1 1 d . . .
Cu2 Cu 0.46822(19) 0.47039(19) 0.13686(15) 0.0382(13) Uani 1 1 d . . .
Cl1 Cl 0.1586(7) 0.3636(7) 0.1666(5) 0.088(5) Uani 1 1 d D . .
Cl2 Cl 0.5324(6) 0.5324(6) 0.0000 0.064(5) Uani 1 2 d SD . .
Cl3 Cl 0.3167(15) 0.2425(14) 0.0534(11) 0.109(12) Uani 0.50 1 d PD . .
S1 S 0.5070(5) 0.2729(5) 0.0591(4) 0.055(3) Uani 1 1 d . . .
S2 S 0.4717(7) 0.6675(7) 0.1739(7) 0.076(5) Uani 0.81(3) 1 d PDU A 1
C59 C 0.5400(18) 0.708(2) 0.168(2) 0.062(17) Uani 0.81(3) 1 d PDU A 1
H59A H 0.5476 0.7424 0.1562 0.075 Uiso 0.81(3) 1 calc PR A 1
H59B H 0.5564 0.7135 0.1989 0.075 Uiso 0.81(3) 1 calc PR A 1
C60 C 0.460(3) 0.710(3) 0.211(3) 0.09(2) Uani 0.81(3) 1 d PDU A 1
H60A H 0.4889 0.7286 0.2320 0.134 Uiso 0.81(3) 1 calc PR A 1
H60B H 0.4282 0.6889 0.2290 0.134 Uiso 0.81(3) 1 calc PR A 1
H60C H 0.4554 0.7343 0.1917 0.134 Uiso 0.81(3) 1 calc PR A 1
S2' S 0.500(3) 0.681(3) 0.214(3) 0.076(5) Uani 0.19(3) 1 d PD A 2
C59' C 0.518(8) 0.690(11) 0.154(4) 0.062(17) Uani 0.19(3) 1 d PD A 2
H59C H 0.4866 0.6651 0.1362 0.075 Uiso 0.19(3) 1 calc PR A 2
H59D H 0.5243 0.7248 0.1454 0.075 Uiso 0.19(3) 1 calc PR A 2
C60' C 0.487(15) 0.733(10) 0.221(9) 0.09(2) Uani 0.19(3) 1 d PD A 2
H60D H 0.5138 0.7601 0.2408 0.134 Uiso 0.19(3) 1 calc PR A 2
H60E H 0.4532 0.7207 0.2353 0.134 Uiso 0.19(3) 1 calc PR A 2
H60F H 0.4877 0.7482 0.1906 0.134 Uiso 0.19(3) 1 calc PR A 2
F1 F 0.137(3) 0.467(2) -0.1137(18) 0.17(2) Uani 1 1 d DU . .
F2 F 0.059(2) 0.420(2) -0.1112(18) 0.153(18) Uani 1 1 d DU . .
F3 F 0.099(3) 0.394(2) -0.1474(15) 0.17(2) Uani 1 1 d DU . .
F4 F 0.010(3) 0.242(3) 0.008(3) 0.23(3) Uani 1 1 d DU . .
F5 F 0.040(4) 0.234(3) -0.052(3) 0.24(3) Uani 1 1 d DU . .
F6 F 0.075(3) 0.241(3) 0.010(3) 0.20(3) Uani 1 1 d DU . .
F7 F 0.198(2) 0.366(3) 0.5622(19) 0.19(3) Uani 1 1 d D . .
F8 F 0.150(3) 0.286(3) 0.5553(19) 0.19(3) Uani 1 1 d D . .
F9 F 0.121(2) 0.336(3) 0.545(2) 0.18(3) Uani 1 1 d D . .
F10 F 0.070(2) 0.289(3) 0.371(2) 0.17(2) Uani 1 1 d DU . .
F11 F 0.080(3) 0.225(2) 0.390(2) 0.19(2) Uani 1 1 d DU . .
F12 F 0.124(3) 0.272(3) 0.334(3) 0.21(3) Uani 1 1 d DU . .
F19 F 0.8341(11) 0.3964(14) 0.3551(11) 0.084(9) Uani 1 1 d . . .
F20 F 0.8519(12) 0.4248(12) 0.2857(11) 0.080(9) Uani 1 1 d . . .
F21 F 0.8476(12) 0.3544(13) 0.3036(11) 0.082(9) Uani 1 1 d . . .
F22 F 0.6982(18) 0.2167(14) 0.2337(14) 0.114(13) Uani 1 1 d . . .
F23 F 0.6286(18) 0.1993(15) 0.2688(17) 0.124(15) Uani 1 1 d D . .
F24 F 0.648(2) 0.2387(18) 0.2050(17) 0.143(17) Uani 1 1 d U . .
O1 O 0.5374(10) 0.4771(11) 0.1358(8) 0.038(6) Uani 1 1 d . . .
O2 O 0.1978(12) 0.5111(13) 0.0288(11) 0.054(8) Uani 1 1 d . . .
O3 O 0.3310(17) 0.4344(17) 0.4723(11) 0.083(12) Uani 1 1 d . . .
O4 O 0.5081(10) 0.5435(10) 0.1497(8) 0.040(6) Uani 1 1 d . . .
O5 O 0.8917(19) 0.5908(19) 0.0219(14) 0.100(13) Uani 1 1 d U . .
O6 O 0.5859(13) 0.3136(15) 0.3392(11) 0.065(9) Uani 1 1 d . . .
O7 O 0.2031(12) 0.4144(11) 0.1698(12) 0.078(11) Uani 1 1 d D B .
O8 O 0.169(4) 0.331(3) 0.138(4) 0.15(3) Uani 0.40(5) 1 d PDU B 1
O9 O 0.117(3) 0.369(4) 0.147(4) 0.13(3) Uani 0.40(5) 1 d PDU B 1
O10 O 0.145(3) 0.343(3) 0.212(2) 0.11(2) Uani 0.40(5) 1 d PDU B 1
O8' O 0.153(3) 0.351(3) 0.1174(16) 0.15(3) Uani 0.60(5) 1 d PD B 2
O9' O 0.114(2) 0.363(3) 0.182(3) 0.13(3) Uani 0.60(5) 1 d PD B 2
O10' O 0.168(3) 0.328(2) 0.189(3) 0.11(2) Uani 0.60(5) 1 d PD B 2
O11 O 0.572(3) 0.532(3) 0.025(4) 0.10(3) Uani 0.50 1 d PDU C -1
O12 O 0.529(3) 0.522(3) -0.0479(14) 0.07(2) Uani 0.50 1 d PD C -1
O13 O 0.540(3) 0.5853(17) 0.004(2) 0.07(2) Uani 0.50 1 d PD C -1
O14 O 0.483(2) 0.500(2) 0.022(2) 0.11(3) Uani 0.50 1 d PD C -1
O15 O 0.308(4) 0.278(4) 0.027(3) 0.16(4) Uani 0.50 1 d PDU . .
O16 O 0.273(3) 0.193(3) 0.046(4) 0.17(5) Uani 0.50 1 d PDU . .
O17 O 0.319(4) 0.256(4) 0.101(2) 0.17(5) Uani 0.50 1 d PDU . .
O18 O 0.362(3) 0.245(4) 0.039(3) 0.14(4) Uani 0.50 1 d PDU . .
N1 N 0.4419(13) 0.3962(13) 0.1170(10) 0.038(8) Uani 1 1 d . . .
N2 N 0.4016(12) 0.4566(14) 0.1059(10) 0.040(8) Uani 1 1 d . . .
N3 N 0.2065(14) 0.4937(16) 0.1029(13) 0.052(10) Uani 1 1 d . . .
H3N H 0.1974 0.4696 0.1241 0.062 Uiso 1 1 calc R . .
N4 N 0.1584(16) 0.4278(17) 0.0550(15) 0.067(11) Uani 1 1 d . . .
H4N H 0.1525 0.4089 0.0800 0.080 Uiso 1 1 calc R . .
N5 N 0.4365(13) 0.4315(14) 0.2035(10) 0.040(8) Uani 1 1 d . . .
N6 N 0.3685(18) 0.4680(18) 0.4011(13) 0.066(12) Uani 1 1 d . . .
H6N H 0.3620 0.4659 0.3712 0.079 Uiso 1 1 calc R . .
N7 N 0.282(2) 0.4072(18) 0.4075(17) 0.086(14) Uani 1 1 d . . .
H7N H 0.2829 0.4101 0.3771 0.103 Uiso 1 1 calc R . .
N8 N 0.6022(14) 0.6274(14) 0.1404(12) 0.049(9) Uani 1 1 d . . .
N9 N 0.6432(14) 0.5760(16) 0.1021(12) 0.052(10) Uani 1 1 d . . .
N10 N 0.8390(15) 0.5567(18) 0.0825(12) 0.057(11) Uani 1 1 d . . .
H10 H 0.8295 0.5643 0.1088 0.069 Uiso 1 1 calc R . .
N11 N 0.8971(18) 0.640(2) 0.0820(19) 0.091(16) Uani 1 1 d D . .
H11N H 0.8890 0.6401 0.1113 0.109 Uiso 1 1 calc R D 1
N12 N 0.6056(13) 0.5685(15) 0.2125(12) 0.046(9) Uani 1 1 d . . .
N13 N 0.5955(16) 0.3943(17) 0.3360(13) 0.060(11) Uani 1 1 d . . .
H13N H 0.6115 0.4225 0.3192 0.072 Uiso 1 1 calc R . .
N14 N 0.6627(14) 0.3813(14) 0.3153(12) 0.050(9) Uani 1 1 d . . .
H14N H 0.6796 0.4151 0.3123 0.060 Uiso 1 1 calc R . .
C1 C 0.5339(16) 0.4396(16) 0.1038(13) 0.039(10) Uani 1 1 d . . .
H1A H 0.5653 0.4366 0.1057 0.047 Uiso 1 1 calc R . .
H1B H 0.5311 0.4501 0.0719 0.047 Uiso 1 1 calc R . .
C2 C 0.4885(17) 0.3902(17) 0.1149(14) 0.042(10) Uani 1 1 d . . .
H2 H 0.4939 0.3813 0.1470 0.051 Uiso 1 1 calc R . .
C3 C 0.4813(17) 0.3450(18) 0.0833(14) 0.047(11) Uani 1 1 d . . .
H3A H 0.4454 0.3160 0.0862 0.057 Uiso 1 1 calc R . .
H3B H 0.4869 0.3565 0.0506 0.057 Uiso 1 1 calc R . .
C4 C 0.518(2) 0.3267(18) 0.0957(16) 0.055(12) Uani 1 1 d . . .
H4A H 0.5130 0.3159 0.1286 0.067 Uiso 1 1 calc R . .
H4B H 0.5538 0.3553 0.0918 0.067 Uiso 1 1 calc R . .
C5 C 0.554(2) 0.259(2) 0.0861(16) 0.072(16) Uani 1 1 d . . .
H5A H 0.5884 0.2889 0.0841 0.107 Uiso 1 1 calc R . .
H5B H 0.5535 0.2295 0.0700 0.107 Uiso 1 1 calc R . .
H5C H 0.5447 0.2494 0.1187 0.107 Uiso 1 1 calc R . .
C6 C 0.4188(16) 0.3951(16) 0.0713(13) 0.041(10) Uani 1 1 d . . .
H6A H 0.4466 0.4120 0.0480 0.049 Uiso 1 1 calc R . .
H6B H 0.3963 0.3588 0.0616 0.049 Uiso 1 1 calc R . .
C7 C 0.3881(15) 0.4215(16) 0.0725(13) 0.039(9) Uani 1 1 d . . .
C8 C 0.3480(16) 0.4101(18) 0.0434(13) 0.044(10) Uani 1 1 d . . .
H8 H 0.3377 0.3831 0.0215 0.053 Uiso 1 1 calc R . .
C9 C 0.3227(15) 0.4369(17) 0.0454(12) 0.043(11) Uani 1 1 d . . .
H9 H 0.2970 0.4309 0.0231 0.052 Uiso 1 1 calc R . .
C10 C 0.3344(15) 0.4733(15) 0.0803(11) 0.034(9) Uani 1 1 d . . .
C11 C 0.3723(15) 0.4806(17) 0.1111(13) 0.041(10) Uani 1 1 d . . .
C12 C 0.3819(15) 0.5132(16) 0.1504(12) 0.037(9) Uani 1 1 d . . .
H12 H 0.4071 0.5175 0.1727 0.044 Uiso 1 1 calc R . .
C13 C 0.3548(15) 0.5377(14) 0.1552(12) 0.034(9) Uani 1 1 d . . .
H13 H 0.3610 0.5588 0.1817 0.041 Uiso 1 1 calc R . .
C14 C 0.3182(15) 0.5338(15) 0.1234(13) 0.040(10) Uani 1 1 d D . .
C15 C 0.3078(15) 0.4995(17) 0.0855(13) 0.042(10) Uani 1 1 d . . .
H15 H 0.2821 0.4946 0.0635 0.051 Uiso 1 1 calc R . .
C16 C 0.2910(9) 0.5643(9) 0.1283(10) 0.045(11) Uani 1 1 d GD . .
C17 C 0.2401(9) 0.5465(8) 0.1151(9) 0.045(11) Uani 1 1 d G . .
C18 C 0.2191(7) 0.5785(11) 0.1192(10) 0.049(11) Uani 1 1 d G . .
H18 H 0.1844 0.5664 0.1102 0.059 Uiso 1 1 calc R . .
C19 C 0.2489(10) 0.6283(10) 0.1364(10) 0.055(12) Uani 1 1 d G . .
H19 H 0.2345 0.6502 0.1391 0.066 Uiso 1 1 calc R . .
C20 C 0.2997(9) 0.6460(8) 0.1495(10) 0.055(12) Uani 1 1 d G . .
H20 H 0.3200 0.6800 0.1613 0.066 Uiso 1 1 calc R . .
C21 C 0.3207(7) 0.6140(10) 0.1455(9) 0.046(10) Uani 1 1 d G . .
H21 H 0.3554 0.6261 0.1545 0.055 Uiso 1 1 calc R . .
C22 C 0.1889(17) 0.4805(19) 0.0600(17) 0.049(12) Uani 1 1 d . . .
C23 C 0.1354(16) 0.4009(14) 0.0124(13) 0.093(8) Uani 1 1 d G . .
C24 C 0.1344(16) 0.4242(11) -0.0288(15) 0.093(8) Uani 1 1 d G . .
H24 H 0.1516 0.4608 -0.0310 0.111 Uiso 1 1 calc R . .
C25 C 0.1082(17) 0.3941(15) -0.0669(12) 0.093(8) Uani 1 1 d GD . .
C26 C 0.0830(16) 0.3406(15) -0.0638(13) 0.093(8) Uani 1 1 d G . .
H26 H 0.0650 0.3200 -0.0898 0.111 Uiso 1 1 calc R . .
C27 C 0.0840(16) 0.3173(11) -0.0225(15) 0.093(8) Uani 1 1 d GDU . .
C28 C 0.1102(17) 0.3474(15) 0.0156(12) 0.093(8) Uani 1 1 d G . .
H28 H 0.1109 0.3314 0.0438 0.111 Uiso 1 1 calc R . .
C29 C 0.102(3) 0.418(3) -0.1091(15) 0.12(3) Uani 1 1 d D . .
C30 C 0.054(3) 0.261(2) -0.015(3) 0.16(4) Uani 1 1 d DU . .
C31 C 0.4014(17) 0.3609(17) 0.1484(14) 0.046(11) Uani 1 1 d . . .
H31A H 0.4000 0.3272 0.1480 0.055 Uiso 1 1 calc R . .
H31B H 0.3677 0.3553 0.1371 0.055 Uiso 1 1 calc R . .
C32 C 0.4098(16) 0.3811(18) 0.1983(14) 0.043(10) Uani 1 1 d . . .
C33 C 0.388(2) 0.3465(19) 0.2357(17) 0.061(13) Uani 1 1 d . . .
H33 H 0.3705 0.3103 0.2307 0.073 Uiso 1 1 calc R . .
C34 C 0.391(2) 0.365(2) 0.2779(15) 0.059(13) Uani 1 1 d . . .
H34 H 0.3746 0.3425 0.3031 0.071 Uiso 1 1 calc R . .
C35 C 0.4189(19) 0.4210(18) 0.2861(14) 0.050(11) Uani 1 1 d . . .
C36 C 0.4419(15) 0.4520(18) 0.2469(13) 0.042(10) Uani 1 1 d . . .
C37 C 0.4712(16) 0.5057(18) 0.2531(14) 0.045(10) Uani 1 1 d . . .
H37 H 0.4880 0.5277 0.2274 0.053 Uiso 1 1 calc R . .
C38 C 0.4756(19) 0.526(2) 0.2969(15) 0.055(13) Uani 1 1 d . . .
H38 H 0.4962 0.5625 0.3009 0.066 Uiso 1 1 calc R . .
C39 C 0.4510(19) 0.496(2) 0.3350(12) 0.054(13) Uani 1 1 d D . .
C40 C 0.4222(19) 0.441(2) 0.3299(13) 0.055(12) Uani 1 1 d . . .
H40 H 0.4057 0.4196 0.3557 0.066 Uiso 1 1 calc R . .
C41 C 0.4588(14) 0.5201(15) 0.3822(8) 0.078(7) Uani 1 1 d GD . .
C42 C 0.4189(11) 0.5033(13) 0.4143(10) 0.078(7) Uani 1 1 d G . .
C43 C 0.4283(12) 0.5254(15) 0.4581(9) 0.078(7) Uani 1 1 d G . .
H43 H 0.4011 0.5138 0.4800 0.093 Uiso 1 1 calc R . .
C44 C 0.4776(13) 0.5643(15) 0.4699(8) 0.078(7) Uani 1 1 d G . .
H44 H 0.4841 0.5794 0.4999 0.093 Uiso 1 1 calc R . .
C45 C 0.5175(11) 0.5812(14) 0.4379(10) 0.078(7) Uani 1 1 d G . .
H45 H 0.5512 0.6078 0.4459 0.093 Uiso 1 1 calc R . .
C46 C 0.5081(12) 0.5591(15) 0.3940(9) 0.078(7) Uani 1 1 d G . .
H46 H 0.5353 0.5706 0.3721 0.093 Uiso 1 1 calc R . .
C47 C 0.328(3) 0.437(2) 0.429(2) 0.073(16) Uani 1 1 d . . .
C48 C 0.2347(14) 0.3738(17) 0.4255(16) 0.106(9) Uani 1 1 d G . .
C49 C 0.2231(16) 0.3692(17) 0.4725(15) 0.106(9) Uani 1 1 d G . .
H49 H 0.2490 0.3899 0.4943 0.127 Uiso 1 1 calc R . .
C50 C 0.1735(18) 0.3342(19) 0.4875(12) 0.106(9) Uani 1 1 d GD . .
C51 C 0.1355(14) 0.3039(17) 0.4556(16) 0.106(9) Uani 1 1 d G . .
H51 H 0.1017 0.2801 0.4659 0.127 Uiso 1 1 calc R . .
C52 C 0.1472(16) 0.3086(17) 0.4087(15) 0.106(9) Uani 1 1 d GD . .
C53 C 0.1967(18) 0.3435(19) 0.3936(12) 0.106(9) Uani 1 1 d G . .
H53 H 0.2047 0.3466 0.3615 0.127 Uiso 1 1 calc R . .
C54 C 0.160(3) 0.330(3) 0.537(2) 0.13(3) Uani 1 1 d D . .
C55 C 0.105(3) 0.274(2) 0.375(3) 0.17(5) Uani 1 1 d D . .
C56 C 0.5094(16) 0.5868(15) 0.1299(15) 0.040(10) Uani 1 1 d U . .
H56A H 0.4774 0.5874 0.1373 0.049 Uiso 1 1 calc R . .
H56B H 0.5128 0.5863 0.0958 0.049 Uiso 1 1 calc R . .
C57 C 0.5568(17) 0.6346(17) 0.1508(15) 0.048(11) Uani 1 1 d . A .
H57 H 0.5522 0.6325 0.1851 0.058 Uiso 1 1 calc R . .
C58 C 0.5626(18) 0.6851(18) 0.1355(18) 0.057(13) Uani 1 1 d D . .
H58A H 0.5998 0.7102 0.1319 0.069 Uiso 0.81(3) 1 d PR A 1
H58B H 0.5464 0.6805 0.1046 0.069 Uiso 0.81(3) 1 d PR A 1
H58C H 0.5958 0.7137 0.1470 0.069 Uiso 0.19(3) 1 d PR A 2
H58D H 0.5629 0.6869 0.1012 0.069 Uiso 0.19(3) 1 d PR A 2
C61 C 0.6249(18) 0.6458(18) 0.0945(16) 0.055(12) Uani 1 1 d . . .
H61A H 0.6474 0.6837 0.0951 0.066 Uiso 1 1 calc R . .
H61B H 0.5971 0.6372 0.0716 0.066 Uiso 1 1 calc R . .
C62 C 0.6559(16) 0.6211(18) 0.0802(16) 0.052(12) Uani 1 1 d . . .
C63 C 0.693(2) 0.641(2) 0.0477(19) 0.074(16) Uani 1 1 d . . .
H63 H 0.7008 0.6724 0.0327 0.089 Uiso 1 1 calc R . .
C64 C 0.721(2) 0.617(2) 0.036(2) 0.071(15) Uani 1 1 d . . .
H64 H 0.7472 0.6308 0.0132 0.085 Uiso 1 1 calc R . .
C65 C 0.7087(19) 0.571(2) 0.0593(17) 0.060(13) Uani 1 1 d . . .
C66 C 0.6704(16) 0.5518(17) 0.0919(15) 0.043(10) Uani 1 1 d . . .
C67 C 0.6615(18) 0.510(2) 0.1164(15) 0.057(13) Uani 1 1 d . . .
H67 H 0.6361 0.4973 0.1401 0.068 Uiso 1 1 calc R . .
C68 C 0.6884(17) 0.4836(18) 0.1077(15) 0.048(11) Uani 1 1 d . . .
H68 H 0.6804 0.4532 0.1245 0.058 Uiso 1 1 calc R . .
C69 C 0.7269(16) 0.5026(17) 0.0743(14) 0.051(12) Uani 1 1 d D . .
C70 C 0.7382(19) 0.5465(18) 0.0497(16) 0.055(12) Uani 1 1 d D . .
H70 H 0.7648 0.5601 0.0272 0.066 Uiso 1 1 calc R . .
C71 C 0.7590(10) 0.4772(11) 0.0686(9) 0.046(11) Uani 1 1 d GD . .
C72 C 0.8126(10) 0.5058(9) 0.0692(9) 0.048(12) Uani 1 1 d G . .
C73 C 0.8413(8) 0.4818(11) 0.0607(10) 0.053(11) Uani 1 1 d GU . .
H73 H 0.8779 0.5013 0.0612 0.063 Uiso 1 1 calc R . .
C74 C 0.8164(11) 0.4291(12) 0.0516(10) 0.062(14) Uani 1 1 d G . .
H74 H 0.8360 0.4127 0.0457 0.074 Uiso 1 1 calc R . .
C75 C 0.7628(11) 0.4006(9) 0.0509(11) 0.068(15) Uani 1 1 d G . .
H75 H 0.7458 0.3646 0.0446 0.082 Uiso 1 1 calc R . .
C76 C 0.7341(8) 0.4246(10) 0.0594(10) 0.056(13) Uani 1 1 d G . .
H76 H 0.6975 0.4051 0.0590 0.068 Uiso 1 1 calc R . .
C77 C 0.877(2) 0.596(3) 0.0598(19) 0.069(14) Uani 1 1 d . E .
C78 C 0.930(4) 0.687(3) 0.060(4) 0.21(3) Uiso 0.49(4) 1 d PGD E 1
C79 C 0.950(4) 0.692(3) 0.016(4) 0.21(3) Uiso 0.49(4) 1 d PGD E 1
H79 H 0.9395 0.6619 -0.0026 0.253 Uiso 0.49(4) 1 calc PR E 1
C80 C 0.984(4) 0.740(3) -0.002(3) 0.21(3) Uiso 0.49(4) 1 d PGD E 1
C81 C 0.998(4) 0.784(3) 0.025(3) 0.21(3) Uiso 0.49(4) 1 d PGD E 1
H81 H 1.0216 0.8172 0.0133 0.253 Uiso 0.49(4) 1 calc PR E 1
C82 C 0.979(4) 0.779(3) 0.070(3) 0.21(3) Uiso 0.49(4) 1 d PGD E 1
C83 C 0.945(4) 0.730(4) 0.088(3) 0.21(3) Uiso 0.49(4) 1 d PGD E 1
H83 H 0.9316 0.7269 0.1180 0.253 Uiso 0.49(4) 1 calc PR E 1
C84 C 1.006(5) 0.745(5) -0.049(3) 0.21(3) Uiso 0.49(4) 1 d PD E 1
C85 C 0.994(5) 0.825(4) 0.099(4) 0.21(3) Uiso 0.49(4) 1 d PD E 1
F13 F 1.018(7) 0.708(6) -0.056(5) 0.30(3) Uiso 0.49(4) 1 d PD E 1
F14 F 1.051(6) 0.788(6) -0.053(6) 0.30(3) Uiso 0.49(4) 1 d PD E 1
F15 F 0.972(7) 0.736(8) -0.082(4) 0.30(3) Uiso 0.49(4) 1 d PD E 1
F16 F 0.993(8) 0.817(6) 0.144(4) 0.30(3) Uiso 0.49(4) 1 d PD E 1
F17 F 1.041(5) 0.863(5) 0.091(6) 0.30(3) Uiso 0.49(4) 1 d PD E 1
F18 F 0.964(6) 0.845(6) 0.094(6) 0.30(3) Uiso 0.49(4) 1 d PD E 1
C78' C 0.942(3) 0.688(3) 0.074(6) 0.21(3) Uiso 0.51(4) 1 d PGD . 2
C79' C 0.969(5) 0.706(5) 0.033(4) 0.21(3) Uiso 0.51(4) 1 d PGD . 2
H79' H 0.9561 0.6863 0.0056 0.253 Uiso 0.51(4) 1 calc PR E 2
C80' C 1.016(5) 0.752(5) 0.033(4) 0.21(3) Uiso 0.51(4) 1 d PGD . 2
C81' C 1.036(3) 0.780(3) 0.073(6) 0.21(3) Uiso 0.51(4) 1 d PGD . 2
H81' H 1.0679 0.8114 0.0726 0.253 Uiso 0.51(4) 1 calc PR E 2
C82' C 1.008(6) 0.762(6) 0.114(4) 0.21(3) Uiso 0.51(4) 1 d PGD . 2
C83' C 0.961(6) 0.716(6) 0.115(4) 0.21(3) Uiso 0.51(4) 1 d PGD . 2
H83' H 0.9427 0.7045 0.1431 0.253 Uiso 0.51(4) 1 calc PR E 2
C84' C 1.052(4) 0.773(5) -0.008(4) 0.21(3) Uiso 0.51(4) 1 d PD . 2
C85' C 1.030(5) 0.789(5) 0.159(4) 0.21(3) Uiso 0.51(4) 1 d PD . 2
F13' F 1.078(6) 0.749(7) -0.016(5) 0.30(3) Uiso 0.51(4) 1 d PD . 2
F14' F 1.087(6) 0.823(5) -0.004(6) 0.30(3) Uiso 0.51(4) 1 d PD . 2
F15' F 1.029(7) 0.772(9) -0.047(4) 0.30(3) Uiso 0.51(4) 1 d PD . 2
F16' F 1.030(7) 0.757(6) 0.191(4) 0.30(3) Uiso 0.51(4) 1 d PD . 2
F17' F 1.079(5) 0.825(6) 0.156(6) 0.30(3) Uiso 0.51(4) 1 d PD . 2
F18' F 1.006(7) 0.811(7) 0.178(5) 0.30(3) Uiso 0.51(4) 1 d PD . 2
C86 C 0.6434(19) 0.654(2) 0.1781(17) 0.062(13) Uani 1 1 d . . .
H86A H 0.6774 0.6613 0.1661 0.075 Uiso 1 1 calc R . .
H86B H 0.6459 0.6872 0.1867 0.075 Uiso 1 1 calc R . .
C87 C 0.6297(19) 0.620(2) 0.2192(18) 0.061(14) Uani 1 1 d . . .
C88 C 0.643(2) 0.642(2) 0.2649(18) 0.071(15) Uani 1 1 d . . .
H88 H 0.6616 0.6780 0.2695 0.085 Uiso 1 1 calc R . .
C89 C 0.628(2) 0.610(2) 0.3009(19) 0.068(15) Uani 1 1 d . . .
H89 H 0.6353 0.6240 0.3312 0.082 Uiso 1 1 calc R . .
C90 C 0.6034(17) 0.556(2) 0.2962(15) 0.053(12) Uani 1 1 d . . .
C91 C 0.5917(17) 0.5362(19) 0.2497(14) 0.048(11) Uani 1 1 d . . .
C92 C 0.5670(16) 0.4832(16) 0.2425(13) 0.041(10) Uani 1 1 d D . .
H92 H 0.5606 0.4704 0.2116 0.050 Uiso 1 1 calc R . .
C93 C 0.5516(16) 0.4488(19) 0.2786(14) 0.050(12) Uani 1 1 d D . .
H93 H 0.5340 0.4128 0.2728 0.060 Uiso 1 1 calc R . .
C94 C 0.5620(17) 0.4677(19) 0.3248(13) 0.051(12) Uani 1 1 d D . .
C95 C 0.589(2) 0.520(2) 0.3327(17) 0.061(14) Uani 1 1 d . . .
H95 H 0.5981 0.5328 0.3635 0.074 Uiso 1 1 calc R . .
C96 C 0.5442(12) 0.4289(12) 0.3634(9) 0.061(14) Uani 1 1 d GD . .
C97 C 0.5573(12) 0.3904(14) 0.3651(9) 0.062(14) Uani 1 1 d G . .
C98 C 0.5352(15) 0.3518(13) 0.3983(11) 0.073(16) Uani 1 1 d G . .
H98 H 0.5442 0.3255 0.3995 0.087 Uiso 1 1 calc R . .
C99 C 0.5001(15) 0.3516(14) 0.4299(11) 0.10(2) Uani 1 1 d G . .
H99 H 0.4850 0.3252 0.4526 0.115 Uiso 1 1 calc R . .
C100 C 0.4870(14) 0.3901(17) 0.4282(10) 0.10(2) Uani 1 1 d GD . .
H100 H 0.4630 0.3899 0.4498 0.118 Uiso 1 1 calc R . .
C101 C 0.5091(14) 0.4287(14) 0.3950(11) 0.069(15) Uani 1 1 d G . .
H101 H 0.5001 0.4550 0.3938 0.083 Uiso 1 1 calc R . .
C102 C 0.611(2) 0.358(2) 0.3308(15) 0.055(12) Uani 1 1 d . . .
C103 C 0.6887(10) 0.3562(10) 0.3046(10) 0.045(11) Uani 1 1 d G . .
C104 C 0.7415(10) 0.3804(8) 0.3127(9) 0.053(12) Uani 1 1 d G . .
H104 H 0.7587 0.4133 0.3272 0.064 Uiso 1 1 calc R . .
C105 C 0.7692(8) 0.3564(11) 0.2997(10) 0.050(11) Uani 1 1 d GD . .
C106 C 0.7440(12) 0.3083(11) 0.2786(10) 0.062(13) Uani 1 1 d G . .
H106 H 0.7629 0.2919 0.2697 0.075 Uiso 1 1 calc R . .
C107 C 0.6912(12) 0.2841(9) 0.2704(10) 0.061(13) Uani 1 1 d GD . .
C108 C 0.6636(8) 0.3080(10) 0.2835(10) 0.052(12) Uani 1 1 d G . .
H108 H 0.6275 0.2915 0.2779 0.063 Uiso 1 1 calc R . .
C109 C 0.8248(16) 0.3831(19) 0.3106(16) 0.055(12) Uani 1 1 d D . .
C110 C 0.667(3) 0.235(2) 0.244(2) 0.089(19) Uani 1 1 d D . .
N15 N 0.165(2) 0.679(2) 0.113(2) 0.090(15) Uani 1 1 d . . .
C111 C 0.171(3) 0.695(3) 0.078(3) 0.10(2) Uani 1 1 d . . .
C112 C 0.171(4) 0.717(3) 0.030(3) 0.13(3) Uani 1 1 d U . .
H11A H 0.1459 0.6887 0.0100 0.195 Uiso 1 1 calc R . .
H11B H 0.2051 0.7320 0.0165 0.195 Uiso 1 1 calc R . .
H11C H 0.1605 0.7431 0.0327 0.195 Uiso 1 1 calc R . .
N16 N 0.749(4) 0.755(4) 0.131(3) 0.11(4) Uani 0.65(10) 1 d PDU . .
C113 C 0.786(4) 0.759(4) 0.116(4) 0.10(3) Uani 0.65(10) 1 d PDU . .
C114 C 0.838(4) 0.774(5) 0.104(5) 0.12(4) Uani 0.65(10) 1 d PDU . .
H11D H 0.8379 0.7515 0.0792 0.182 Uiso 0.65(10) 1 calc PR . .
H11E H 0.8553 0.7692 0.1315 0.182 Uiso 0.65(10) 1 calc PR . .
H11F H 0.8570 0.8097 0.0944 0.182 Uiso 0.65(10) 1 calc PR . .
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Cu1 O4 82.2(11) . .
O1 Cu1 N8 166.1(13) . .
O4 Cu1 N8 84.5(13) . .
O1 Cu1 N9 108.9(14) . .
O4 Cu1 N9 152.5(13) . .
N8 Cu1 N9 81.4(16) . .
O1 Cu1 N12 105.1(13) . .
O4 Cu1 N12 97.8(11) . .
N8 Cu1 N12 80.7(14) . .
N9 Cu1 N12 103.0(13) . .
N12 Cu1 Cu2 110.5(10) . .
O4 Cu2 O1 82.3(11) . .
O4 Cu2 N2 107.5(13) . .
O1 Cu2 N2 152.4(11) . .
O4 Cu2 N1 166.8(12) . .
O1 Cu2 N1 85.5(12) . .
N2 Cu2 N1 81.4(14) . .
O4 Cu2 N5 106.8(12) . .
O1 Cu2 N5 102.7(11) . .
N2 Cu2 N5 99.0(12) . .
N1 Cu2 N5 80.8(12) . .
O4 Cu2 Cu1 42.3(8) . .
O10' Cl1 O9' 113(4) . .
O8 Cl1 O10 111(4) . .
O8 Cl1 O9 110(4) . .
O10 Cl1 O9 109(4) . .
O10' Cl1 O7 111(3) . .
O9' Cl1 O7 111(3) . .
O8 Cl1 O7 111(4) . .
O10 Cl1 O7 108(4) . .
O9 Cl1 O7 108(4) . .
O10' Cl1 O8' 108(4) . .
O9' Cl1 O8' 109(4) . .
O7 Cl1 O8' 105(3) . .
O11 Cl2 O12 118(6) 6 6
O11 Cl2 O12 118(6) . .
O11 Cl2 O14 111(5) 6 .
O11 Cl2 O14 112(4) . .
O12 Cl2 O14 110(4) . .
O11 Cl2 O14 112(4) 6 6
O11 Cl2 O14 111(5) . 6
O12 Cl2 O14 110(4) 6 6
O11 Cl2 O13 107(3) 6 6
O12 Cl2 O13 105(3) 6 6
O14 Cl2 O13 104(3) 6 6
O11 Cl2 O13 107(3) . .
O12 Cl2 O13 105(3) . .
O14 Cl2 O13 104(3) . .
O13 Cl2 O13 105(6) 6 .
O18 Cl3 O16 112(5) . .
O18 Cl3 O17 111(4) . .
O16 Cl3 O17 109(4) . .
O18 Cl3 O15 110(4) . .
O16 Cl3 O15 107(4) . .
O17 Cl3 O15 108(4) . .
C4 S1 C5 98(2) . .
C59 S2 C60 98(3) . .
C58 C59 S2 111(4) . .
C58 C59 H59A 109.3 . .
S2 C59 H59A 109.3 . .
C58 C59 H59B 109.3 . .
S2 C59 H59B 109.3 . .
H59A C59 H59B 108.0 . .
S2 C60 H60A 109.5 . .
S2 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
S2 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C60' S2' C59' 98(6) . .
C58 C59' S2' 122(8) . .
C58 C59' H59C 106.8 . .
S2' C59' H59C 106.8 . .
C58 C59' H59D 106.8 . .
S2' C59' H59D 106.8 . .
H59C C59' H59D 106.7 . .
S2' C60' H60D 109.5 . .
S2' C60' H60E 109.5 . .
H60D C60' H60E 109.5 . .
S2' C60' H60F 109.5 . .
H60D C60' H60F 109.5 . .
H60E C60' H60F 109.5 . .
C1 O1 Cu1 135(2) . .
C1 O1 Cu2 106(2) . .
Cu1 O1 Cu2 97.5(12) . .
C56 O4 Cu2 133(2) . .
C56 O4 Cu1 107(2) . .
Cu2 O4 Cu1 96.8(12) . .
C31 N1 C6 109(3) . .
C31 N1 C2 115(3) . .
C6 N1 C2 114(3) . .
C31 N1 Cu2 110(2) . .
C6 N1 Cu2 101(2) . .
C2 N1 Cu2 105(2) . .
C7 N2 C11 118(3) . .
C7 N2 Cu2 111(2) . .
C11 N2 Cu2 131(3) . .
C22 N3 C17 121(4) . .
C22 N3 H3N 119.5 . .
C17 N3 H3N 119.5 . .
C22 N4 C23 126(4) . .
C22 N4 H4N 117.0 . .
C23 N4 H4N 117.0 . .
C32 N5 C36 119(4) . .
C32 N5 Cu2 111(2) . .
C36 N5 Cu2 130(3) . .
C47 N6 C42 128(4) . .
C47 N6 H6N 116.2 . .
C42 N6 H6N 116.2 . .
C47 N7 C48 131(5) . .
C47 N7 H7N 114.6 . .
C48 N7 H7N 114.6 . .
C61 N8 C57 114(3) . .
C61 N8 C86 110(4) . .
C57 N8 C86 109(3) . .
C61 N8 Cu1 105(3) . .
C57 N8 Cu1 108(3) . .
C86 N8 Cu1 110(3) . .
C62 N9 C66 119(4) . .
C62 N9 Cu1 110(3) . .
C66 N9 Cu1 130(3) . .
C77 N10 C72 127(4) . .
C77 N10 H10 116.6 . .
C72 N10 H10 116.6 . .
C77 N11 C78 122(7) . .
C77 N11 C78' 132(8) . .
C77 N11 H11N 119.0 . .
C78 N11 H11N 119.0 . .
C78' N11 H11N 105.6 . .
C87 N12 C91 120(4) . .
C87 N12 Cu1 109(3) . .
C91 N12 Cu1 129(3) . .
C97 N13 C102 126(4) . .
C97 N13 H13N 116.8 . .
C102 N13 H13N 116.8 . .
C103 N14 C102 126(4) . .
C103 N14 H14N 116.9 . .
C102 N14 H14N 116.9 . .
O1 C1 C2 109(3) . .
O1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
O1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
C1 C2 N1 110(3) . .
C1 C2 C3 114(3) . .
N1 C2 C3 113(3) . .
C1 C2 H2 106.3 . .
N1 C2 H2 106.3 . .
C3 C2 H2 106.3 . .
C4 C3 C2 112(3) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 108.0 . .
C3 C4 S1 110(3) . .
C3 C4 H4A 109.6 . .
S1 C4 H4A 109.6 . .
C3 C4 H4B 109.6 . .
S1 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
S1 C5 H5A 109.5 . .
S1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
S1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 N1 112(3) . .
C7 C6 H6A 109.2 . .
N1 C6 H6A 109.2 . .
C7 C6 H6B 109.2 . .
N1 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N2 C7 C8 122(4) . .
N2 C7 C6 114(3) . .
C8 C7 C6 124(4) . .
C9 C8 C7 121(4) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 120(4) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C15 120(4) . .
C11 C10 C9 117(4) . .
C15 C10 C9 122(4) . .
C10 C11 N2 122(4) . .
C10 C11 C12 120(4) . .
N2 C11 C12 118(3) . .
C13 C12 C11 119(4) . .
C13 C12 H12 120.6 . .
C11 C12 H12 120.6 . .
C12 C13 C14 123(3) . .
C12 C13 H13 118.3 . .
C14 C13 H13 118.3 . .
C13 C14 C15 117(3) . .
C13 C14 C16 122(3) . .
C15 C14 C16 121(3) . .
C10 C15 C14 121(4) . .
C10 C15 H15 119.5 . .
C14 C15 H15 119.5 . .
C17 C16 C21 120.0 . .
C17 C16 C14 124(2) . .
C21 C16 C14 116(2) . .
C18 C17 C16 120.0 . .
C18 C17 N3 118(2) . .
C16 C17 N3 121(2) . .
C19 C18 C17 120.0 . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.0 . .
C20 C21 H21 120.0 . .
C16 C21 H21 120.0 . .
O2 C22 N3 124(5) . .
O2 C22 N4 124(5) . .
N3 C22 N4 112(4) . .
C24 C23 C28 120.0 . .
C24 C23 N4 125(3) . .
C28 C23 N4 115(3) . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 C29 120(4) . .
C24 C25 C29 120(4) . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 C30 116(4) . .
C26 C27 C30 124(4) . .
C27 C28 C23 120.0 . .
C27 C28 H28 120.0 . .
C23 C28 H28 120.0 . .
F1 C29 F3 110(6) . .
F1 C29 F2 103(6) . .
F3 C29 F2 100(6) . .
F1 C29 C25 114(5) . .
F3 C29 C25 114(5) . .
F2 C29 C25 114(5) . .
F5 C30 F6 105(8) . .
F5 C30 F4 101(8) . .
F6 C30 F4 98(8) . .
F5 C30 C27 114(7) . .
F6 C30 C27 118(7) . .
F4 C30 C27 118(7) . .
N1 C31 C32 113(3) . .
N1 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
N1 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
N5 C32 C33 123(4) . .
N5 C32 C31 117(4) . .
C33 C32 C31 120(4) . .
C34 C33 C32 119(5) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
C33 C34 C35 121(4) . .
C33 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C40 C35 C36 123(4) . .
C40 C35 C34 122(4) . .
C36 C35 C34 116(4) . .
N5 C36 C35 122(4) . .
N5 C36 C37 120(4) . .
C35 C36 C37 118(4) . .
C38 C37 C36 119(4) . .
C38 C37 H37 120.4 . .
C36 C37 H37 120.4 . .
C39 C38 C37 122(5) . .
C39 C38 H38 118.9 . .
C37 C38 H38 118.9 . .
C38 C39 C40 119(4) . .
C38 C39 C41 120(4) . .
C40 C39 C41 120(4) . .
C35 C40 C39 118(4) . .
C35 C40 H40 121.0 . .
C39 C40 H40 121.0 . .
C42 C41 C46 120.0 . .
C42 C41 C39 122(3) . .
C46 C41 C39 118(3) . .
C41 C42 C43 120.0 . .
C41 C42 N6 120(3) . .
C43 C42 N6 120(3) . .
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.0 . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 H45 120.0 . .
C44 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
O3 C47 N6 125(5) . .
O3 C47 N7 119(6) . .
N6 C47 N7 117(5) . .
N7 C48 C49 124(4) . .
N7 C48 C53 116(4) . .
C49 C48 C53 120.0 . .
C50 C49 C48 120.0 . .
C50 C49 H49 120.0 . .
C48 C49 H49 120.0 . .
C49 C50 C51 120.0 . .
C49 C50 C54 120(4) . .
C51 C50 C54 120(4) . .
C52 C51 C50 120.0 . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 C55 118(5) . .
C53 C52 C55 122(5) . .
C52 C53 C48 120.0 . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
F9 C54 F8 107(6) . .
F9 C54 F7 106(6) . .
F8 C54 F7 105(7) . .
F9 C54 C50 112(6) . .
F8 C54 C50 113(5) . .
F7 C54 C50 113(6) . .
F10 C55 F11 106(7) . .
F10 C55 F12 110(8) . .
F11 C55 F12 106(7) . .
F10 C55 C52 110(6) . .
F11 C55 C52 112(6) . .
F12 C55 C52 113(6) . .
O4 C56 C57 107(3) . .
O4 C56 H56A 110.4 . .
C57 C56 H56A 110.4 . .
O4 C56 H56B 110.4 . .
C57 C56 H56B 110.4 . .
H56A C56 H56B 108.6 . .
C58 C57 N8 115(4) . .
C58 C57 C56 114(4) . .
N8 C57 C56 105(3) . .
C58 C57 H57 107.2 . .
N8 C57 H57 107.2 . .
C56 C57 H57 107.2 . .
C57 C58 C59 115(4) . .
C57 C58 C59' 109(10) . .
C57 C58 H58A 108.2 . .
C59 C58 H58A 108.1 . .
C57 C58 H58B 108.8 . .
C59 C58 H58B 108.9 . .
H58A C58 H58B 107.4 . .
C57 C58 H58C 109.4 . .
C59' C58 H58C 110.8 . .
C57 C58 H58D 109.9 . .
C59' C58 H58D 109.3 . .
H58C C58 H58D 108.0 . .
N8 C61 C62 110(4) . .
N8 C61 H61A 109.6 . .
C62 C61 H61A 109.6 . .
N8 C61 H61B 109.6 . .
C62 C61 H61B 109.6 . .
H61A C61 H61B 108.1 . .
C63 C62 N9 122(4) . .
C63 C62 C61 123(5) . .
N9 C62 C61 115(4) . .
C62 C63 C64 121(5) . .
C62 C63 H63 119.6 . .
C64 C63 H63 119.6 . .
C63 C64 C65 118(5) . .
C63 C64 H64 121.0 . .
C65 C64 H64 121.0 . .
C66 C65 C64 119(4) . .
C66 C65 C70 122(5) . .
C64 C65 C70 119(4) . .
C67 C66 C65 118(4) . .
C67 C66 N9 119(4) . .
C65 C66 N9 122(4) . .
C66 C67 C68 122(4) . .
C66 C67 H67 119.1 . .
C68 C67 H67 119.1 . .
C69 C68 C67 119(4) . .
C69 C68 H68 120.3 . .
C67 C68 H68 120.3 . .
C70 C69 C68 120(4) . .
C70 C69 C71 121(4) . .
C68 C69 C71 119(4) . .
C69 C70 C65 118(4) . .
C69 C70 H70 121.1 . .
C65 C70 H70 121.1 . .
C72 C71 C76 120.0 . .
C72 C71 C69 121(2) . .
C76 C71 C69 119(2) . .
N10 C72 C73 117(2) . .
N10 C72 C71 122(2) . .
C73 C72 C71 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C75 C74 C73 120.0 . .
C75 C74 H74 120.0 . .
C73 C74 H74 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C75 C76 C71 120.0 . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
O5 C77 N11 123(6) . .
O5 C77 N10 123(6) . .
N11 C77 N10 113(5) . .
C79 C78 C83 120.0 . .
C79 C78 N11 125(7) . .
C83 C78 N11 115(7) . .
C80 C79 C78 120.0 . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 C84 119(3) . .
C81 C80 C84 121(3) . .
C82 C81 C80 120.0 . .
C82 C81 H81 120.0 . .
C80 C81 H81 120.0 . .
C83 C82 C81 120.0 . .
C83 C82 C85 119(3) . .
C81 C82 C85 121(3) . .
C82 C83 C78 120.0 . .
C82 C83 H83 120.0 . .
C78 C83 H83 120.0 . .
F14 C84 F15 115(10) . .
F14 C84 F13 103(6) . .
F15 C84 F13 103(6) . .
F14 C84 C80 111(5) . .
F15 C84 C80 112(6) . .
F13 C84 C80 112(6) . .
F17 C85 F16 105(5) . .
F17 C85 F18 105(5) . .
F16 C85 F18 104(5) . .
F17 C85 C82 113(5) . .
F16 C85 C82 115(5) . .
F18 C85 C82 114(5) . .
C79' C78' C83' 120.00(6) . .
C79' C78' N11 127(10) . .
C83' C78' N11 113(10) . .
C78' C79' C80' 120.00(7) . .
C78' C79' H79' 120.0 . .
C80' C79' H79' 120.0 . .
C79' C80' C81' 120.00(11) . .
C79' C80' C84' 126(10) . .
C81' C80' C84' 114(10) . .
C82' C81' C80' 120.0 . .
C82' C81' H81' 120.0 . .
C80' C81' H81' 120.0 . .
C81' C82' C83' 120.00(10) . .
C81' C82' C85' 121(10) . .
C83' C82' C85' 119(10) . .
C82' C83' C78' 120.00(9) . .
C82' C83' H83' 120.0 . .
C78' C83' H83' 120.0 . .
F13' C84' F14' 106(6) . .
F13' C84' F15' 106(6) . .
F14' C84' F15' 102(10) . .
F13' C84' C80' 113(6) . .
F14' C84' C80' 114(6) . .
F15' C84' C80' 114(6) . .
F18' C85' F17' 107(6) . .
F18' C85' F16' 105(6) . .
F17' C85' F16' 104(5) . .
F18' C85' C82' 115(5) . .
F17' C85' C82' 113(6) . .
F16' C85' C82' 112(5) . .
C87 C86 N8 110(4) . .
C87 C86 H86A 109.7 . .
N8 C86 H86A 109.7 . .
C87 C86 H86B 109.7 . .
N8 C86 H86B 109.7 . .
H86A C86 H86B 108.2 . .
N12 C87 C88 121(5) . .
N12 C87 C86 118(4) . .
C88 C87 C86 121(5) . .
C89 C88 C87 119(5) . .
C89 C88 H88 120.6 . .
C87 C88 H88 120.6 . .
C88 C89 C90 123(5) . .
C88 C89 H89 118.5 . .
C90 C89 H89 118.5 . .
C95 C90 C89 125(4) . .
C95 C90 C91 119(5) . .
C89 C90 C91 116(4) . .
N12 C91 C92 119(4) . .
N12 C91 C90 122(4) . .
C92 C91 C90 119(4) . .
C93 C92 C91 122(4) . .
C93 C92 H92 119.1 . .
C91 C92 H92 119.1 . .
C92 C93 C94 119(4) . .
C92 C93 H93 120.3 . .
C94 C93 H93 120.3 . .
C95 C94 C93 120(4) . .
C95 C94 C96 123(4) . .
C93 C94 C96 118(4) . .
C94 C95 C90 121(4) . .
C94 C95 H95 119.4 . .
C90 C95 H95 119.4 . .
C97 C96 C101 120.0 . .
C97 C96 C94 122(3) . .
C101 C96 C94 118(3) . .
N13 C97 C96 118(3) . .
N13 C97 C98 121(3) . .
C96 C97 C98 120.0 . .
C99 C98 C97 120.0 . .
C99 C98 H98 120.0 . .
C97 C98 H98 120.0 . .
C100 C99 C98 120.0 . .
C100 C99 H99 120.0 . .
C98 C99 H99 120.0 . .
C99 C100 C101 120.0 . .
C99 C100 H100 120.0 . .
C101 C100 H100 120.0 . .
C100 C101 C96 120.0 . .
C100 C101 H101 120.0 . .
C96 C101 H101 120.0 . .
O6 C102 N13 126(5) . .
O6 C102 N14 123(5) . .
N13 C102 N14 112(5) . .
N14 C103 C104 119(2) . .
N14 C103 C108 121(2) . .
C104 C103 C108 120.0 . .
C105 C104 C103 120.0 . .
C105 C104 H104 120.0 . .
C103 C104 H104 120.0 . .
C104 C105 C106 120.0 . .
C104 C105 C109 118(3) . .
C106 C105 C109 122(3) . .
C105 C106 C107 120.0 . .
C105 C106 H106 120.0 . .
C107 C106 H106 120.0 . .
C108 C107 C106 120.0 . .
C108 C107 C110 122(3) . .
C106 C107 C110 118(3) . .
C107 C108 C103 120.0 . .
C107 C108 H108 120.0 . .
C103 C108 H108 120.0 . .
F20 C109 F19 108(4) . .
F20 C109 F21 105(3) . .
F19 C109 F21 104(4) . .
F20 C109 C105 113(4) . .
F19 C109 C105 112(3) . .
F21 C109 C105 115(4) . .
F24 C110 F22 105(6) . .
F24 C110 F23 106(6) . .
F22 C110 F23 107(5) . .
F24 C110 C107 112(5) . .
F22 C110 C107 116(5) . .
F23 C110 C107 109(5) . .
N15 C111 C112 171(8) . .
C111 C112 H11A 109.5 . .
C111 C112 H11B 109.5 . .
H11A C112 H11B 109.5 . .
C111 C112 H11C 109.5 . .
H11A C112 H11C 109.5 . .
H11B C112 H11C 109.5 . .
N16 C113 C114 167(10) . .
C113 C114 H11D 109.5 . .
C113 C114 H11E 109.5 . .
H11D C114 H11E 109.5 . .
C113 C114 H11F 109.5 . .
H11D C114 H11F 109.5 . .
H11E C114 H11F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.92(3) .
Cu1 O4 1.99(3) .
Cu1 N8 2.01(4) .
Cu1 N9 2.03(4) .
Cu1 N12 2.24(3) .
Cu1 Cu2 2.933(7) .
Cu2 O4 1.93(3) .
Cu2 O1 1.98(2) .
Cu2 N2 2.03(3) .
Cu2 N1 2.03(3) .
Cu2 N5 2.20(3) .
Cl1 O10' 1.39(4) .
Cl1 O9' 1.40(4) .
Cl1 O8 1.40(5) .
Cl1 O10 1.41(4) .
Cl1 O9 1.43(4) .
Cl1 O7 1.44(3) .
Cl1 O8' 1.46(4) .
Cl2 O11 1.39(4) 6
Cl2 O11 1.39(4) .
Cl2 O12 1.41(4) 6
Cl2 O12 1.41(4) .
Cl2 O14 1.43(4) .
Cl2 O14 1.43(4) 6
Cl2 O13 1.49(4) 6
Cl2 O13 1.49(4) .
Cl3 O18 1.38(5) .
Cl3 O16 1.42(5) .
Cl3 O17 1.43(5) .
Cl3 O15 1.44(5) .
S1 C4 1.81(4) .
S1 C5 1.83(5) .
S2 C59 1.79(5) .
S2 C60 1.82(5) .
C59 C58 1.51(7) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
S2' C60' 1.81(6) .
S2' C59' 1.81(6) .
C59' C58 1.52(9) .
C59' H59C 0.9900 .
C59' H59D 0.9900 .
C60' H60D 0.9800 .
C60' H60E 0.9800 .
C60' H60F 0.9800 .
F1 C29 1.30(5) .
F2 C29 1.31(5) .
F3 C29 1.31(5) .
F4 C30 1.32(6) .
F5 C30 1.29(5) .
F6 C30 1.30(5) .
F7 C54 1.32(5) .
F8 C54 1.32(5) .
F9 C54 1.31(5) .
F10 C55 1.34(5) .
F11 C55 1.34(5) .
F12 C55 1.34(5) .
F19 C109 1.33(5) .
F20 C109 1.31(5) .
F21 C109 1.35(5) .
F22 C110 1.32(7) .
F23 C110 1.32(5) .
F24 C110 1.31(7) .
O1 C1 1.42(4) .
O2 C22 1.22(5) .
O3 C47 1.27(6) .
O4 C56 1.40(5) .
O5 C77 1.21(6) .
O6 C102 1.19(6) .
O17 F16' 1.71(15) 4_565
N1 C31 1.46(5) .
N1 C6 1.48(5) .
N1 C2 1.49(5) .
N2 C7 1.33(5) .
N2 C11 1.39(5) .
N3 C22 1.33(6) .
N3 C17 1.43(4) .
N3 H3N 0.8800 .
N4 C22 1.38(6) .
N4 C23 1.44(5) .
N4 H4N 0.8800 .
N5 C32 1.32(5) .
N5 C36 1.37(5) .
N6 C47 1.35(8) .
N6 C42 1.39(5) .
N6 H6N 0.8800 .
N7 C47 1.36(7) .
N7 C48 1.37(6) .
N7 H7N 0.8800 .
N8 C61 1.47(6) .
N8 C57 1.51(6) .
N8 C86 1.53(6) .
N9 C62 1.36(6) .
N9 C66 1.37(6) .
N10 C77 1.33(7) .
N10 C72 1.37(5) .
N10 H10 0.8800 .
N11 C77 1.32(7) .
N11 C78 1.39(5) .
N11 C78' 1.41(6) .
N11 H11N 0.8800 .
N12 C87 1.36(6) .
N12 C91 1.36(6) .
N13 C97 1.37(4) .
N13 C102 1.38(7) .
N13 H13N 0.8800 .
N14 C103 1.36(4) .
N14 C102 1.41(6) .
N14 H14N 0.8800 .
C1 C2 1.46(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.56(6) .
C2 H2 1.0000 .
C3 C4 1.49(6) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.48(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.36(6) .
C8 C9 1.35(6) .
C8 H8 0.9500 .
C9 C10 1.39(6) .
C9 H9 0.9500 .
C10 C11 1.37(5) .
C10 C15 1.38(6) .
C11 C12 1.43(6) .
C12 C13 1.35(5) .
C12 H12 0.9500 .
C13 C14 1.39(5) .
C13 H13 0.9500 .
C14 C15 1.42(6) .
C14 C16 1.50(4) .
C15 H15 0.9500 .
C16 C17 1.3900 .
C16 C21 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C18 H18 0.9500 .
C19 C20 1.3900 .
C19 H19 0.9500 .
C20 C21 1.3900 .
C20 H20 0.9500 .
C21 H21 0.9500 .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 C29 1.48(5) .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 C30 1.47(5) .
C28 H28 0.9500 .
C31 C32 1.53(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.41(6) .
C33 C34 1.33(6) .
C33 H33 0.9500 .
C34 C35 1.46(7) .
C34 H34 0.9500 .
C35 C40 1.39(6) .
C35 C36 1.40(6) .
C36 C37 1.41(6) .
C37 C38 1.39(6) .
C37 H37 0.9500 .
C38 C39 1.38(7) .
C38 H38 0.9500 .
C39 C40 1.42(7) .
C39 C41 1.51(4) .
C40 H40 0.9500 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C43 H43 0.9500 .
C44 C45 1.3900 .
C44 H44 0.9500 .
C45 C46 1.3900 .
C45 H45 0.9500 .
C46 H46 0.9500 .
C48 C49 1.3900 .
C48 C53 1.3900 .
C49 C50 1.3900 .
C49 H49 0.9500 .
C50 C51 1.3900 .
C50 C54 1.47(5) .
C51 C52 1.3900 .
C51 H51 0.9500 .
C52 C53 1.3900 .
C52 C55 1.50(5) .
C53 H53 0.9500 .
C56 C57 1.55(6) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.50(6) .
C57 H57 1.0000 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 H58C 0.9900 .
C58 H58D 0.9900 .
C61 C62 1.50(7) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.35(7) .
C63 C64 1.39(8) .
C63 H63 0.9500 .
C64 C65 1.41(7) .
C64 H64 0.9500 .
C65 C66 1.37(6) .
C65 C70 1.42(7) .
C66 C67 1.35(6) .
C67 C68 1.39(7) .
C67 H67 0.9500 .
C68 C69 1.39(6) .
C68 H68 0.9500 .
C69 C70 1.38(5) .
C69 C71 1.50(4) .
C70 H70 0.9500 .
C71 C72 1.3900 .
C71 C76 1.3900 .
C72 C73 1.3900 .
C73 C74 1.3900 .
C73 H73 0.9500 .
C74 C75 1.3900 .
C74 H74 0.9500 .
C75 C76 1.3900 .
C75 H75 0.9500 .
C76 H76 0.9500 .
C78 C79 1.3900 .
C78 C83 1.3900 .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 C84 1.49(4) .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 C83 1.3900 .
C82 C85 1.48(4) .
C83 H83 0.9500 .
C84 F14 1.34(6) .
C84 F15 1.34(6) .
C84 F13 1.35(6) .
C85 F17 1.33(5) .
C85 F16 1.33(5) .
C85 F18 1.33(5) .
C78' C79' 1.3900(11) .
C78' C83' 1.3900(10) .
C79' C80' 1.3900 .
C79' H79' 0.9500 .
C80' C81' 1.3900 .
C80' C84' 1.49(6) .
C81' C82' 1.3900 .
C81' H81' 0.9500 .
C82' C83' 1.3900 .
C82' C85' 1.49(5) .
C83' H83' 0.9500 .
C84' F13' 1.32(6) .
C84' F14' 1.32(6) .
C84' F15' 1.32(6) .
C85' F18' 1.31(6) .
C85' F17' 1.32(6) .
C85' F16' 1.33(6) .
F16' O17 1.71(15) 4_665
C86 C87 1.47(7) .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 C88 1.43(7) .
C88 C89 1.33(8) .
C88 H88 0.9500 .
C89 C90 1.41(7) .
C89 H89 0.9500 .
C90 C95 1.40(7) .
C90 C91 1.43(6) .
C91 C92 1.39(6) .
C92 C93 1.37(4) .
C92 H92 0.9500 .
C93 C94 1.42(6) .
C93 H93 0.9500 .
C94 C95 1.38(7) .
C94 C96 1.50(4) .
C95 H95 0.9500 .
C96 C97 1.3900 .
C96 C101 1.3900 .
C97 C98 1.3900 .
C98 C99 1.3900 .
C98 H98 0.9500 .
C99 C100 1.3900 .
C99 H99 0.9500 .
C100 C101 1.3900 .
C100 H100 0.9500 .
C101 H101 0.9500 .
C103 C104 1.3900 .
C103 C108 1.3900 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 C109 1.48(4) .
C106 C107 1.3900 .
C106 H106 0.9500 .
C107 C108 1.3900 .
C107 C110 1.47(7) .
C108 H108 0.9500 .
N15 C111 1.09(7) .
C111 C112 1.52(10) .
C112 H11A 0.9800 .
C112 H11B 0.9800 .
C112 H11C 0.9800 .
N16 C113 1.14(6) .
C113 C114 1.43(6) .
C114 H11D 0.9800 .
C114 H11E 0.9800 .
C114 H11F 0.9800 .
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
_platon_squeeze_void_content
1 0.000 0.000 -0.004 5815 855 ' '
2 0.182 0.575 0.867 8 0 ' '
3 0.393 0.818 0.200 8 0 ' '
4 0.425 0.607 0.533 8 0 ' '
5 0.575 0.182 0.133 7 0 ' '
6 0.607 0.425 0.467 7 0 ' '
7 0.818 0.393 0.800 8 0 ' '
