#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:37:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179069 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/31/4303176.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_4303176
loop_
_publ_author_name
'Jorge Manzur'
'Hector Mora'
'Andrés Vega'
'Diego Venegas-Yazigi'
'Miguel A. Novak'
'José Ricardo Sabino'
'Verónica Paredes-García'
'Evgenia Spodine'
_publ_section_title
;
Mononuclear and Polynuclear Copper(II) Complexes Derived from
Pyridylalkylaminomethylphenol Polypodal Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8845
_journal_page_last               8855
_journal_paper_doi               10.1021/ic901026x
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C44 H48 Cu2 N6 O2 S2,(P F6)2, 2 (CH3OH)'
_chemical_formula_sum            'C46 H56 Cu2 F12 N6 O4 P2 S2'
_chemical_formula_weight         1237.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.061(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8364(11)
_cell_length_b                   19.5117(16)
_cell_length_c                   21.4151(18)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.50
_cell_volume                     5179.4(8)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 1999)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36820
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'SADABS, Bruker 1999'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2428
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.491
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         10679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                7680
_reflns_number_total             10679
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901026x_si_002_5.cif
_cod_data_source_block           '[Cu2(HSL2)2](PF6)2_2(CH3OH)'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303176
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.16084(4) 0.80638(2) 0.16927(2) 0.02096(14) Uani 1 1 d . . .
Cu10 Cu 0.37982(4) 0.78337(2) 0.28085(2) 0.02356(15) Uani 1 1 d . . .
S10 S 0.11479(9) 0.64795(6) 0.13974(5) 0.0314(3) Uani 1 1 d . . .
S1 S 0.38002(11) 0.84694(6) 0.40158(5) 0.0370(3) Uani 1 1 d . . .
P10 P 0.84818(11) 0.62697(8) 0.25131(7) 0.0448(3) Uani 1 1 d . . .
O1 O 0.2256(2) 0.81700(14) 0.26634(12) 0.0237(6) Uani 1 1 d . . .
O10 O 0.2942(2) 0.75906(14) 0.17779(13) 0.0248(6) Uani 1 1 d . . .
N1 N 0.0886(3) 0.78969(19) 0.07295(16) 0.0300(8) Uani 1 1 d . . .
N10 N 0.4397(3) 0.87706(18) 0.27010(16) 0.0257(7) Uani 1 1 d . . .
N3 N 0.2003(3) 0.91129(17) 0.12846(16) 0.0254(7) Uani 1 1 d . . .
N2 N 0.0154(3) 0.8390(2) 0.17362(17) 0.0304(8) Uani 1 1 d . . .
F30 F 0.8901(3) 0.65182(16) 0.19069(16) 0.0540(8) Uani 1 1 d . . .
N30 N 0.3508(3) 0.69273(17) 0.31990(15) 0.0256(7) Uani 1 1 d . . .
C160 C 0.3227(3) 0.6996(2) 0.15550(19) 0.0241(9) Uani 1 1 d . . .
N20 N 0.5245(3) 0.75190(19) 0.26421(17) 0.0289(8) Uani 1 1 d . . .
C20 C 0.0064(4) 0.9150(2) 0.1764(2) 0.0354(10) Uani 1 1 d . . .
H20A H 0.0632 0.9314 0.2126 0.042 Uiso 1 1 calc R . .
H20B H -0.0619 0.9260 0.1855 0.042 Uiso 1 1 calc R . .
C50 C 0.4342(4) 0.9994(2) 0.2568(2) 0.0327(10) Uani 1 1 d . . .
H50 H 0.3947 1.0400 0.2507 0.039 Uiso 1 1 calc R . .
F40 F 0.7290(3) 0.6191(2) 0.20581(19) 0.0778(12) Uani 1 1 d . . .
C220 C 0.4324(4) 0.6558(2) 0.35888(19) 0.0294(10) Uani 1 1 d . . .
C20I C 0.5464(3) 0.8776(2) 0.2748(2) 0.0303(9) Uani 1 1 d . . .
C10 C -0.0060(4) 0.8090(3) 0.2344(2) 0.0358(11) Uani 1 1 d . . .
H10A H 0.0068 0.7600 0.2349 0.043 Uiso 1 1 calc R . .
H10B H -0.0814 0.8160 0.2330 0.043 Uiso 1 1 calc R . .
C150 C 0.2490(4) 0.6451(2) 0.13147(19) 0.0289(9) Uani 1 1 d . . .
C260 C 0.2478(4) 0.6719(2) 0.3125(2) 0.0295(9) Uani 1 1 d . . .
H260 H 0.1924 0.6967 0.2853 0.035 Uiso 1 1 calc R . .
C21 C 0.0133(4) 0.9543(2) 0.1162(2) 0.0370(11) Uani 1 1 d . . .
H21A H -0.0364 0.9333 0.0791 0.044 Uiso 1 1 calc R . .
H21B H -0.0116 1.0007 0.1198 0.044 Uiso 1 1 calc R . .
C200 C 0.5701(4) 0.6866(2) 0.2982(2) 0.0337(10) Uani 1 1 d . . .
H20C H 0.6476 0.6863 0.3043 0.040 Uiso 1 1 calc R . .
H20D H 0.5403 0.6478 0.2711 0.040 Uiso 1 1 calc R . .
C230 C 0.4104(4) 0.5973(2) 0.3912(2) 0.0389(11) Uani 1 1 d . . .
H230 H 0.4667 0.5722 0.4172 0.047 Uiso 1 1 calc R . .
C18 C 0.3928(5) 0.7855(3) 0.4675(2) 0.0467(13) Uani 1 1 d . . .
H18A H 0.3616 0.8045 0.4999 0.070 Uiso 1 1 calc R . .
H18B H 0.4677 0.7757 0.4864 0.070 Uiso 1 1 calc R . .
H18C H 0.3558 0.7439 0.4510 0.070 Uiso 1 1 calc R . .
C16 C 0.1768(4) 0.8379(2) 0.31189(18) 0.0271(9) Uani 1 1 d . . .
C11 C 0.0633(4) 0.8399(3) 0.2973(2) 0.0348(10) Uani 1 1 d . . .
C1 C -0.0657(4) 0.8067(3) 0.1156(2) 0.0401(11) Uani 1 1 d . . .
H1A H -0.0870 0.7621 0.1280 0.048 Uiso 1 1 calc R . .
H1B H -0.1297 0.8353 0.1037 0.048 Uiso 1 1 calc R . .
C140 C 0.2838(4) 0.5878(2) 0.1024(2) 0.0342(10) Uani 1 1 d . . .
H140 H 0.2344 0.5538 0.0844 0.041 Uiso 1 1 calc R . .
C40 C 0.5433(4) 1.0000(2) 0.2608(2) 0.0353(10) Uani 1 1 d . . .
H40 H 0.5782 1.0411 0.2572 0.042 Uiso 1 1 calc R . .
C2 C -0.0200(4) 0.7988(2) 0.0584(2) 0.0350(10) Uani 1 1 d . . .
F10 F 0.8050(3) 0.6030(2) 0.31164(19) 0.0798(12) Uani 1 1 d . . .
F60 F 0.8205(3) 0.70454(19) 0.2659(2) 0.0796(12) Uani 1 1 d . . .
C25 C 0.3119(4) 0.9642(3) 0.0674(2) 0.0383(11) Uani 1 1 d . . .
H25 H 0.3769 0.9644 0.0559 0.046 Uiso 1 1 calc R . .
C24 C 0.2356(4) 1.0124(3) 0.0439(2) 0.0425(12) Uani 1 1 d . . .
H24 H 0.2484 1.0466 0.0166 0.051 Uiso 1 1 calc R . .
C15 C 0.2367(4) 0.8573(2) 0.3755(2) 0.0321(10) Uani 1 1 d . . .
C6 C 0.1384(5) 0.7818(2) 0.0256(2) 0.0392(11) Uani 1 1 d . . .
H6 H 0.2130 0.7768 0.0360 0.047 Uiso 1 1 calc R . .
C22 C 0.1221(4) 0.9581(2) 0.1027(2) 0.0326(10) Uani 1 1 d . . .
C14 C 0.1824(5) 0.8824(3) 0.4197(2) 0.0490(15) Uani 1 1 d . . .
H14 H 0.2222 0.8965 0.4604 0.059 Uiso 1 1 calc R . .
C60 C 0.3846(4) 0.9375(2) 0.26193(19) 0.0278(9) Uani 1 1 d . . .
H60 H 0.3113 0.9371 0.2597 0.033 Uiso 1 1 calc R . .
C30 C 0.6011(4) 0.9381(2) 0.2704(2) 0.0357(10) Uani 1 1 d . . .
H30 H 0.6748 0.9376 0.2737 0.043 Uiso 1 1 calc R . .
C120 C 0.4654(4) 0.6318(2) 0.1300(2) 0.0349(11) Uani 1 1 d . . .
H120 H 0.5380 0.6268 0.1313 0.042 Uiso 1 1 calc R . .
C100 C 0.5124(4) 0.7442(2) 0.1914(2) 0.0328(10) Uani 1 1 d . . .
H10C H 0.4905 0.7880 0.1708 0.039 Uiso 1 1 calc R . .
H10D H 0.5823 0.7330 0.1848 0.039 Uiso 1 1 calc R . .
C250 C 0.2220(4) 0.6151(3) 0.3438(2) 0.0395(11) Uani 1 1 d . . .
H250 H 0.1504 0.6022 0.3382 0.047 Uiso 1 1 calc R . .
C210 C 0.5452(4) 0.6786(2) 0.3642(2) 0.0342(10) Uani 1 1 d . . .
H21C H 0.5947 0.6456 0.3899 0.041 Uiso 1 1 calc R . .
H21D H 0.5572 0.7222 0.3868 0.041 Uiso 1 1 calc R . .
C26 C 0.2911(3) 0.9151(2) 0.1088(2) 0.0301(9) Uani 1 1 d . . .
H26 H 0.3440 0.8822 0.1242 0.036 Uiso 1 1 calc R . .
C13 C 0.0707(5) 0.8867(3) 0.4043(2) 0.0556(16) Uani 1 1 d . . .
C23 C 0.1391(4) 1.0104(3) 0.0608(2) 0.0427(12) Uani 1 1 d . . .
H23 H 0.0860 1.0430 0.0448 0.051 Uiso 1 1 calc R . .
C110 C 0.4319(4) 0.6902(2) 0.1583(2) 0.0306(10) Uani 1 1 d . . .
F20 F 0.9659(3) 0.6375(4) 0.2973(2) 0.120(2) Uani 1 1 d . . .
C130 C 0.3916(4) 0.5809(2) 0.1000(2) 0.0396(12) Uani 1 1 d . . .
C240 C 0.3054(4) 0.5773(3) 0.3841(2) 0.0426(12) Uani 1 1 d . . .
H240 H 0.2899 0.5389 0.4059 0.051 Uiso 1 1 calc R . .
F50 F 0.8761(4) 0.5506(2) 0.2382(2) 0.1012(16) Uani 1 1 d . . .
C5 C 0.0774(5) 0.7810(3) -0.0411(3) 0.0504(14) Uani 1 1 d . . .
H5 H 0.1115 0.7742 -0.0740 0.060 Uiso 1 1 calc R . .
C12 C 0.0123(5) 0.8645(3) 0.3427(2) 0.0477(13) Uani 1 1 d . . .
H12 H -0.0627 0.8662 0.3320 0.057 Uiso 1 1 calc R . .
C180 C 0.1045(5) 0.5628(3) 0.1729(3) 0.0501(13) Uani 1 1 d . . .
H10E H 0.1095 0.5287 0.1415 0.075 Uiso 1 1 calc R . .
H10F H 0.0366 0.5584 0.1834 0.075 Uiso 1 1 calc R . .
H10G H 0.1622 0.5564 0.2113 0.075 Uiso 1 1 calc R . .
C10I C 0.6019(4) 0.8092(2) 0.2890(3) 0.0381(11) Uani 1 1 d . . .
H10H H 0.6611 0.8070 0.2687 0.046 Uiso 1 1 calc R . .
H10I H 0.6314 0.8042 0.3353 0.046 Uiso 1 1 calc R . .
C3 C -0.0821(5) 0.8009(3) -0.0060(3) 0.0487(13) Uani 1 1 d . . .
H3 H -0.1559 0.8091 -0.0154 0.058 Uiso 1 1 calc R . .
C4 C -0.0327(5) 0.7906(3) -0.0552(3) 0.0515(14) Uani 1 1 d . . .
H4 H -0.0736 0.7901 -0.0980 0.062 Uiso 1 1 calc R . .
C17 C 0.0129(6) 0.9134(4) 0.4532(3) 0.082(3) Uani 1 1 d . . .
H17A H 0.0350 0.8872 0.4924 0.123 Uiso 1 1 calc R . .
H17B H -0.0637 0.9090 0.4357 0.123 Uiso 1 1 calc R . .
H17C H 0.0309 0.9607 0.4623 0.123 Uiso 1 1 calc R . .
P1 P 0.37849(10) 0.37501(6) 0.42328(5) 0.0306(3) Uani 1 1 d . . .
F6 F 0.4273(2) 0.44013(15) 0.46737(14) 0.0467(7) Uani 1 1 d . . .
F5 F 0.3262(3) 0.31061(18) 0.37980(18) 0.0614(9) Uani 1 1 d . . .
F1 F 0.2655(2) 0.41554(16) 0.39844(17) 0.0595(9) Uani 1 1 d . . .
F4 F 0.3366(4) 0.34388(19) 0.48124(17) 0.0721(11) Uani 1 1 d . . .
F2 F 0.4179(3) 0.4061(2) 0.36510(16) 0.0708(11) Uani 1 1 d . . .
F3 F 0.4902(3) 0.33528(18) 0.44761(19) 0.0674(10) Uani 1 1 d . . .
C170 C 0.4251(6) 0.5194(3) 0.0663(3) 0.0607(17) Uani 1 1 d . . .
H17D H 0.3653 0.4884 0.0531 0.091 Uiso 1 1 calc R . .
H17E H 0.4842 0.4964 0.0955 0.091 Uiso 1 1 calc R . .
H17F H 0.4471 0.5345 0.0290 0.091 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 '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'
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'
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
_geom_angle_publ_flag
O10 Cu1 N2 166.93(14) . . ?
O10 Cu1 O1 80.44(11) . . ?
N2 Cu1 O1 93.35(13) . . ?
O10 Cu1 N1 100.28(14) . . ?
N2 Cu1 N1 85.06(15) . . ?
O1 Cu1 N1 175.66(13) . . ?
O10 Cu1 N3 100.57(12) . . ?
N2 Cu1 N3 92.00(14) . . ?
O1 Cu1 N3 102.83(12) . . ?
N1 Cu1 N3 81.28(13) . . ?
N10 Cu10 O1 94.28(13) . . ?
N10 Cu10 N30 161.98(13) . . ?
O1 Cu10 N30 93.94(13) . . ?
N10 Cu10 N20 82.20(15) . . ?
O1 Cu10 N20 161.88(12) . . ?
N30 Cu10 N20 94.65(14) . . ?
N10 Cu10 O10 100.53(12) . . ?
O1 Cu10 O10 73.09(10) . . ?
N30 Cu10 O10 97.20(12) . . ?
N20 Cu10 O10 90.01(12) . . ?
C150 S10 C180 100.4(2) . . ?
C15 S1 C18 101.2(2) . . ?
F50 P10 F20 90.5(3) . . ?
F50 P10 F40 91.6(3) . . ?
F20 P10 F40 178.0(3) . . ?
F50 P10 F10 90.6(2) . . ?
F20 P10 F10 90.6(2) . . ?
F40 P10 F10 89.3(2) . . ?
F50 P10 F60 179.1(3) . . ?
F20 P10 F60 88.9(3) . . ?
F40 P10 F60 89.1(2) . . ?
F10 P10 F60 88.7(2) . . ?
F50 P10 F30 90.1(2) . . ?
F20 P10 F30 89.9(2) . . ?
F40 P10 F30 90.3(2) . . ?
F10 P10 F30 179.2(2) . . ?
F60 P10 F30 90.6(2) . . ?
C16 O1 Cu10 127.1(2) . . ?
C16 O1 Cu1 128.6(3) . . ?
Cu10 O1 Cu1 104.25(12) . . ?
C160 O10 Cu1 134.8(3) . . ?
C160 O10 Cu10 115.0(2) . . ?
Cu1 O10 Cu10 100.92(12) . . ?
C6 N1 C2 120.3(4) . . ?
C6 N1 Cu1 126.7(3) . . ?
C2 N1 Cu1 112.2(3) . . ?
C20I N10 C60 119.1(4) . . ?
C20I N10 Cu10 114.1(3) . . ?
C60 N10 Cu10 126.7(3) . . ?
C26 N3 C22 116.4(4) . . ?
C26 N3 Cu1 117.3(3) . . ?
C22 N3 Cu1 122.0(3) . . ?
C20 N2 C10 108.4(3) . . ?
C20 N2 C1 113.4(4) . . ?
C10 N2 C1 107.6(4) . . ?
C20 N2 Cu1 113.7(3) . . ?
C10 N2 Cu1 107.3(3) . . ?
C1 N2 Cu1 106.1(3) . . ?
C260 N30 C220 119.0(4) . . ?
C260 N30 Cu10 119.5(3) . . ?
C220 N30 Cu10 121.2(3) . . ?
O10 C160 C110 117.5(4) . . ?
O10 C160 C150 123.8(4) . . ?
C110 C160 C150 118.7(4) . . ?
C10I N20 C200 108.7(3) . . ?
C10I N20 C100 108.4(4) . . ?
C200 N20 C100 109.4(3) . . ?
C10I N20 Cu10 105.0(3) . . ?
C200 N20 Cu10 114.9(3) . . ?
C100 N20 Cu10 110.2(3) . . ?
N2 C20 C21 116.4(4) . . ?
N2 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
N2 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C40 C50 C60 118.9(4) . . ?
C40 C50 H50 120.6 . . ?
C60 C50 H50 120.6 . . ?
N30 C220 C230 120.7(4) . . ?
N30 C220 C210 117.7(4) . . ?
C230 C220 C210 121.5(4) . . ?
N10 C20I C30 121.6(4) . . ?
N10 C20I C10I 115.2(4) . . ?
C30 C20I C10I 123.1(4) . . ?
N2 C10 C11 114.2(4) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C140 C150 C160 119.6(4) . . ?
C140 C150 S10 119.8(4) . . ?
C160 C150 S10 120.6(3) . . ?
N30 C260 C250 122.4(4) . . ?
N30 C260 H260 118.8 . . ?
C250 C260 H260 118.8 . . ?
C22 C21 C20 116.7(4) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
N20 C200 C210 112.5(4) . . ?
N20 C200 H20C 109.1 . . ?
C210 C200 H20C 109.1 . . ?
N20 C200 H20D 109.1 . . ?
C210 C200 H20D 109.1 . . ?
H20C C200 H20D 107.8 . . ?
C240 C230 C220 119.7(4) . . ?
C240 C230 H230 120.1 . . ?
C220 C230 H230 120.1 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C16 C11 119.6(4) . . ?
O1 C16 C15 122.1(4) . . ?
C11 C16 C15 118.2(4) . . ?
C12 C11 C16 120.1(4) . . ?
C12 C11 C10 118.6(4) . . ?
C16 C11 C10 121.0(4) . . ?
C2 C1 N2 112.2(4) . . ?
C2 C1 H1A 109.2 . . ?
N2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
N2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C130 C140 C150 121.5(5) . . ?
C130 C140 H140 119.2 . . ?
C150 C140 H140 119.2 . . ?
C50 C40 C30 119.4(4) . . ?
C50 C40 H40 120.3 . . ?
C30 C40 H40 120.3 . . ?
N1 C2 C3 121.0(5) . . ?
N1 C2 C1 115.0(4) . . ?
C3 C2 C1 123.9(5) . . ?
C24 C25 C26 118.6(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 S1 118.7(4) . . ?
C16 C15 S1 121.4(3) . . ?
N1 C6 C5 120.6(5) . . ?
N1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N3 C22 C23 121.4(4) . . ?
N3 C22 C21 121.0(4) . . ?
C23 C22 C21 117.6(4) . . ?
C13 C14 C15 121.6(5) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N10 C60 C50 122.2(4) . . ?
N10 C60 H60 118.9 . . ?
C50 C60 H60 118.9 . . ?
C20I C30 C40 118.9(4) . . ?
C20I C30 H30 120.6 . . ?
C40 C30 H30 120.6 . . ?
C130 C120 C110 121.5(4) . . ?
C130 C120 H120 119.2 . . ?
C110 C120 H120 119.2 . . ?
C110 C100 N20 114.9(4) . . ?
C110 C100 H10C 108.5 . . ?
N20 C100 H10C 108.5 . . ?
C110 C100 H10D 108.5 . . ?
N20 C100 H10D 108.5 . . ?
H10C C100 H10D 107.5 . . ?
C260 C250 C240 118.8(5) . . ?
C260 C250 H250 120.6 . . ?
C240 C250 H250 120.6 . . ?
C220 C210 C200 112.9(4) . . ?
C220 C210 H21C 109.0 . . ?
C200 C210 H21C 109.0 . . ?
C220 C210 H21D 109.0 . . ?
C200 C210 H21D 109.0 . . ?
H21C C210 H21D 107.8 . . ?
N3 C26 C25 124.8(4) . . ?
N3 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
C14 C13 C12 118.1(5) . . ?
C14 C13 C17 120.9(5) . . ?
C12 C13 C17 120.9(6) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C160 C110 C120 120.2(4) . . ?
C160 C110 C100 118.8(4) . . ?
C120 C110 C100 121.1(4) . . ?
C140 C130 C120 117.9(4) . . ?
C140 C130 C170 119.8(5) . . ?
C120 C130 C170 122.3(5) . . ?
C230 C240 C250 119.3(4) . . ?
C230 C240 H240 120.3 . . ?
C250 C240 H240 120.3 . . ?
C4 C5 C6 118.5(5) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C11 C12 C13 121.9(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
S10 C180 H10E 109.5 . . ?
S10 C180 H10F 109.5 . . ?
H10E C180 H10F 109.5 . . ?
S10 C180 H10G 109.5 . . ?
H10E C180 H10G 109.5 . . ?
H10F C180 H10G 109.5 . . ?
N20 C10I C20I 110.8(4) . . ?
N20 C10I H10H 109.5 . . ?
C20I C10I H10H 109.5 . . ?
N20 C10I H10I 109.5 . . ?
C20I C10I H10I 109.5 . . ?
H10H C10I H10I 108.1 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F2 P1 F3 90.0(2) . . ?
F2 P1 F4 179.0(2) . . ?
F3 P1 F4 91.0(2) . . ?
F2 P1 F5 90.8(2) . . ?
F3 P1 F5 90.8(2) . . ?
F4 P1 F5 88.8(2) . . ?
F2 P1 F6 90.19(19) . . ?
F3 P1 F6 90.68(18) . . ?
F4 P1 F6 90.16(19) . . ?
F5 P1 F6 178.18(18) . . ?
F2 P1 F1 89.8(2) . . ?
F3 P1 F1 179.7(2) . . ?
F4 P1 F1 89.3(2) . . ?
F5 P1 F1 89.31(18) . . ?
F6 P1 F1 89.21(17) . . ?
C130 C170 H17D 109.5 . . ?
C130 C170 H17E 109.5 . . ?
H17D C170 H17E 109.5 . . ?
C130 C170 H17F 109.5 . . ?
H17D C170 H17F 109.5 . . ?
H17E C170 H17F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O10 1.911(3) . ?
Cu1 N2 1.998(4) . ?
Cu1 O1 2.039(3) . ?
Cu1 N1 2.056(4) . ?
Cu1 N3 2.332(3) . ?
Cu10 N10 2.019(3) . ?
Cu10 O1 2.031(3) . ?
Cu10 N30 2.032(3) . ?
Cu10 N20 2.072(4) . ?
Cu10 O10 2.246(3) . ?
Cu10 S1 2.867(4) . ?
Cu1 S10 3.180(1) . ?
S10 C150 1.777(5) . ?
S10 C180 1.826(5) . ?
S1 C15 1.790(5) . ?
S1 C18 1.828(5) . ?
P10 F50 1.575(4) . ?
P10 F20 1.588(4) . ?
P10 F40 1.593(4) . ?
P10 F10 1.602(4) . ?
P10 F60 1.604(4) . ?
P10 F30 1.604(3) . ?
O1 C16 1.352(5) . ?
O10 C160 1.341(5) . ?
N1 C6 1.340(6) . ?
N1 C2 1.359(6) . ?
N10 C20I 1.347(5) . ?
N10 C60 1.362(5) . ?
N3 C26 1.341(5) . ?
N3 C22 1.363(6) . ?
N2 C20 1.490(6) . ?
N2 C10 1.516(6) . ?
N2 C1 1.532(6) . ?
N30 C260 1.353(6) . ?
N30 C220 1.363(5) . ?
C160 C110 1.400(6) . ?
C160 C150 1.429(6) . ?
N20 C10I 1.498(6) . ?
N20 C200 1.508(5) . ?
N20 C100 1.533(6) . ?
C20 C21 1.523(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C50 C40 1.381(7) . ?
C50 C60 1.384(6) . ?
C50 H50 0.9300 . ?
C220 C230 1.400(6) . ?
C220 C210 1.490(7) . ?
C20I C30 1.389(6) . ?
C20I C10I 1.507(6) . ?
C10 C11 1.531(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C150 C140 1.407(6) . ?
C260 C250 1.380(6) . ?
C260 H260 0.9300 . ?
C21 C22 1.499(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C200 C210 1.537(6) . ?
C200 H20C 0.9700 . ?
C200 H20D 0.9700 . ?
C230 C240 1.374(7) . ?
C230 H230 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C16 C11 1.409(6) . ?
C16 C15 1.430(6) . ?
C11 C12 1.391(6) . ?
C1 C2 1.497(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C140 C130 1.404(7) . ?
C140 H140 0.9300 . ?
C40 C30 1.405(7) . ?
C40 H40 0.9300 . ?
C2 C3 1.404(7) . ?
C25 C24 1.356(7) . ?
C25 C26 1.376(6) . ?
C25 H25 0.9300 . ?
C24 C23 1.378(7) . ?
C24 H24 0.9300 . ?
C15 C14 1.401(7) . ?
C6 C5 1.441(7) . ?
C6 H6 0.9300 . ?
C22 C23 1.415(7) . ?
C14 C13 1.388(8) . ?
C14 H14 0.9300 . ?
C60 H60 0.9300 . ?
C30 H30 0.9300 . ?
C120 C130 1.408(7) . ?
C120 C110 1.408(6) . ?
C120 H120 0.9300 . ?
C100 C110 1.517(7) . ?
C100 H10C 0.9700 . ?
C100 H10D 0.9700 . ?
C250 C240 1.398(7) . ?
C250 H250 0.9300 . ?
C210 H21C 0.9700 . ?
C210 H21D 0.9700 . ?
C26 H26 0.9300 . ?
C13 C12 1.405(8) . ?
C13 C17 1.524(7) . ?
C23 H23 0.9300 . ?
C130 C170 1.519(7) . ?
C240 H240 0.9300 . ?
C5 C4 1.379(8) . ?
C5 H5 0.9300 . ?
C12 H12 0.9300 . ?
C180 H10E 0.9600 . ?
C180 H10F 0.9600 . ?
C180 H10G 0.9600 . ?
C10I H10H 0.9700 . ?
C10I H10I 0.9700 . ?
C3 C4 1.380(8) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
P1 F2 1.582(3) . ?
P1 F3 1.594(3) . ?
P1 F4 1.595(3) . ?
P1 F5 1.604(3) . ?
P1 F6 1.610(3) . ?
P1 F1 1.616(3) . ?
C170 H17D 0.9600 . ?
C170 H17E 0.9600 . ?
C170 H17F 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B F1 0.97 2.33 3.283(6) 165 2_555
C100 H10D F5 0.97 2.54 3.153(6) 122 2_655
C230 H230 F6 0.93 2.50 3.281(5) 141 3_666
C240 H240 F1 0.93 2.43 3.225(7) 144 .
C250 H250 F20 0.93 2.40 3.208(7) 145 1_455
C260 H260 O1 0.93 2.44 2.988(5) 118 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N10 Cu10 O1 C16 -91.8(3) . . . . ?
N30 Cu10 O1 C16 72.1(3) . . . . ?
N20 Cu10 O1 C16 -169.7(4) . . . . ?
O10 Cu10 O1 C16 168.5(3) . . . . ?
N10 Cu10 O1 Cu1 91.41(14) . . . . ?
N30 Cu10 O1 Cu1 -104.65(14) . . . . ?
N20 Cu10 O1 Cu1 13.5(5) . . . . ?
O10 Cu10 O1 Cu1 -8.31(11) . . . . ?
O10 Cu1 O1 C16 -167.2(3) . . . . ?
N2 Cu1 O1 C16 1.2(3) . . . . ?
N3 Cu1 O1 C16 94.0(3) . . . . ?
N2 Cu1 O1 Cu10 177.90(15) . . . . ?
N1 Cu1 O1 Cu10 109.5(18) . . . . ?
N3 Cu1 O1 Cu10 -89.29(14) . . . . ?
N2 Cu1 O10 C160 72.1(7) . . . . ?
O1 Cu1 O10 C160 134.6(4) . . . . ?
N1 Cu1 O10 C160 -41.1(4) . . . . ?
N3 Cu1 O10 C160 -124.0(3) . . . . ?
N2 Cu1 O10 Cu10 -70.9(6) . . . . ?
O1 Cu1 O10 Cu10 -8.46(11) . . . . ?
N1 Cu1 O10 Cu10 175.89(13) . . . . ?
N3 Cu1 O10 Cu10 92.95(13) . . . . ?
N10 Cu10 O10 C160 125.5(3) . . . . ?
O1 Cu10 O10 C160 -143.1(3) . . . . ?
N30 Cu10 O10 C160 -51.2(3) . . . . ?
N20 Cu10 O10 C160 43.5(3) . . . . ?
N10 Cu10 O10 Cu1 -82.56(15) . . . . ?
O1 Cu10 O10 Cu1 8.75(11) . . . . ?
N30 Cu10 O10 Cu1 100.70(15) . . . . ?
N20 Cu10 O10 Cu1 -164.62(14) . . . . ?
O10 Cu1 N1 C6 -30.3(4) . . . . ?
N2 Cu1 N1 C6 161.7(4) . . . . ?
N3 Cu1 N1 C6 68.9(4) . . . . ?
O10 Cu1 N1 C2 160.2(3) . . . . ?
N2 Cu1 N1 C2 -7.7(3) . . . . ?
N3 Cu1 N1 C2 -100.5(3) . . . . ?
O1 Cu10 N10 C20I -178.4(3) . . . . ?
N30 Cu10 N10 C20I 64.7(6) . . . . ?
N20 Cu10 N10 C20I -16.3(3) . . . . ?
O10 Cu10 N10 C20I -104.8(3) . . . . ?
O1 Cu10 N10 C60 4.9(3) . . . . ?
N30 Cu10 N10 C60 -112.0(5) . . . . ?
N20 Cu10 N10 C60 167.0(3) . . . . ?
O10 Cu10 N10 C60 78.4(3) . . . . ?
O10 Cu1 N3 C26 11.2(3) . . . . ?
N2 Cu1 N3 C26 -172.4(3) . . . . ?
O1 Cu1 N3 C26 93.7(3) . . . . ?
N1 Cu1 N3 C26 -87.7(3) . . . . ?
O10 Cu1 N3 C22 167.1(3) . . . . ?
N2 Cu1 N3 C22 -16.5(3) . . . . ?
O1 Cu1 N3 C22 -110.4(3) . . . . ?
N1 Cu1 N3 C22 68.2(3) . . . . ?
O10 Cu1 N2 C20 141.7(5) . . . . ?
O1 Cu1 N2 C20 80.5(3) . . . . ?
N1 Cu1 N2 C20 -103.5(3) . . . . ?
N3 Cu1 N2 C20 -22.4(3) . . . . ?
O10 Cu1 N2 C10 21.8(8) . . . . ?
O1 Cu1 N2 C10 -39.3(3) . . . . ?
N1 Cu1 N2 C10 136.6(3) . . . . ?
N3 Cu1 N2 C10 -142.3(3) . . . . ?
O10 Cu1 N2 C1 -93.0(6) . . . . ?
O1 Cu1 N2 C1 -154.1(3) . . . . ?
N1 Cu1 N2 C1 21.9(3) . . . . ?
N3 Cu1 N2 C1 102.9(3) . . . . ?
N10 Cu10 N30 C260 132.1(5) . . . . ?
O1 Cu10 N30 C260 15.1(3) . . . . ?
N20 Cu10 N30 C260 -148.9(3) . . . . ?
O10 Cu10 N30 C260 -58.3(3) . . . . ?
N10 Cu10 N30 C220 -41.2(6) . . . . ?
O1 Cu10 N30 C220 -158.2(3) . . . . ?
N20 Cu10 N30 C220 37.8(3) . . . . ?
O10 Cu10 N30 C220 128.4(3) . . . . ?
Cu1 O10 C160 C110 163.8(3) . . . . ?
Cu10 O10 C160 C110 -56.9(4) . . . . ?
Cu1 O10 C160 C150 -18.5(6) . . . . ?
Cu10 O10 C160 C150 120.8(3) . . . . ?
N10 Cu10 N20 C10I 29.0(3) . . . . ?
O1 Cu10 N20 C10I 108.8(5) . . . . ?
N30 Cu10 N20 C10I -133.2(3) . . . . ?
O10 Cu10 N20 C10I 129.6(3) . . . . ?
N10 Cu10 N20 C200 148.4(3) . . . . ?
O1 Cu10 N20 C200 -131.8(4) . . . . ?
N30 Cu10 N20 C200 -13.8(3) . . . . ?
O10 Cu10 N20 C200 -111.0(3) . . . . ?
N10 Cu10 N20 C100 -87.6(3) . . . . ?
O1 Cu10 N20 C100 -7.7(6) . . . . ?
N30 Cu10 N20 C100 110.3(3) . . . . ?
O10 Cu10 N20 C100 13.0(3) . . . . ?
C10 N2 C20 C21 -173.6(4) . . . . ?
C1 N2 C20 C21 -54.2(5) . . . . ?
Cu1 N2 C20 C21 67.1(4) . . . . ?
C260 N30 C220 C230 -0.3(6) . . . . ?
Cu10 N30 C220 C230 173.0(3) . . . . ?
C260 N30 C220 C210 177.9(4) . . . . ?
Cu10 N30 C220 C210 -8.8(5) . . . . ?
C60 N10 C20I C30 -1.2(6) . . . . ?
Cu10 N10 C20I C30 -178.2(3) . . . . ?
C60 N10 C20I C10I 175.4(4) . . . . ?
Cu10 N10 C20I C10I -1.6(5) . . . . ?
C20 N2 C10 C11 -52.8(5) . . . . ?
C1 N2 C10 C11 -175.8(4) . . . . ?
Cu1 N2 C10 C11 70.4(4) . . . . ?
O10 C160 C150 C140 172.9(4) . . . . ?
C110 C160 C150 C140 -9.4(6) . . . . ?
O10 C160 C150 S10 -8.7(5) . . . . ?
C110 C160 C150 S10 169.0(3) . . . . ?
C180 S10 C150 C140 47.5(4) . . . . ?
C180 S10 C150 C160 -130.9(4) . . . . ?
C220 N30 C260 C250 1.0(6) . . . . ?
Cu10 N30 C260 C250 -172.4(4) . . . . ?
N2 C20 C21 C22 -72.2(5) . . . . ?
C10I N20 C200 C210 83.8(5) . . . . ?
C100 N20 C200 C210 -158.1(4) . . . . ?
Cu10 N20 C200 C210 -33.6(5) . . . . ?
N30 C220 C230 C240 -0.8(7) . . . . ?
C210 C220 C230 C240 -178.9(4) . . . . ?
Cu10 O1 C16 C11 -160.8(3) . . . . ?
Cu1 O1 C16 C11 15.2(5) . . . . ?
Cu10 O1 C16 C15 18.0(6) . . . . ?
Cu1 O1 C16 C15 -166.0(3) . . . . ?
O1 C16 C11 C12 -176.9(4) . . . . ?
C15 C16 C11 C12 4.2(7) . . . . ?
O1 C16 C11 C10 9.0(6) . . . . ?
C15 C16 C11 C10 -169.9(4) . . . . ?
N2 C10 C11 C12 128.1(5) . . . . ?
N2 C10 C11 C16 -57.6(6) . . . . ?
C20 N2 C1 C2 92.5(5) . . . . ?
C10 N2 C1 C2 -147.6(4) . . . . ?
Cu1 N2 C1 C2 -33.0(4) . . . . ?
C160 C150 C140 C130 4.0(6) . . . . ?
S10 C150 C140 C130 -174.4(3) . . . . ?
C60 C50 C40 C30 -0.4(7) . . . . ?
C6 N1 C2 C3 -0.7(7) . . . . ?
Cu1 N1 C2 C3 169.5(4) . . . . ?
C6 N1 C2 C1 179.8(4) . . . . ?
Cu1 N1 C2 C1 -10.0(5) . . . . ?
N2 C1 C2 N1 29.3(6) . . . . ?
N2 C1 C2 C3 -150.1(5) . . . . ?
C26 C25 C24 C23 -1.2(7) . . . . ?
O1 C16 C15 C14 176.3(4) . . . . ?
C11 C16 C15 C14 -4.9(6) . . . . ?
O1 C16 C15 S1 -6.3(6) . . . . ?
C11 C16 C15 S1 172.6(3) . . . . ?
C18 S1 C15 C14 60.4(4) . . . . ?
C18 S1 C15 C16 -117.0(4) . . . . ?
C2 N1 C6 C5 -1.7(7) . . . . ?
Cu1 N1 C6 C5 -170.3(4) . . . . ?
C26 N3 C22 C23 -3.9(6) . . . . ?
Cu1 N3 C22 C23 -160.0(3) . . . . ?
C26 N3 C22 C21 173.9(4) . . . . ?
Cu1 N3 C22 C21 17.8(5) . . . . ?
C20 C21 C22 N3 21.6(6) . . . . ?
C20 C21 C22 C23 -160.5(4) . . . . ?
C16 C15 C14 C13 2.5(8) . . . . ?
S1 C15 C14 C13 -175.0(4) . . . . ?
C20I N10 C60 C50 1.6(6) . . . . ?
Cu10 N10 C60 C50 178.2(3) . . . . ?
C40 C50 C60 N10 -0.7(6) . . . . ?
N10 C20I C30 C40 0.1(7) . . . . ?
C10I C20I C30 C40 -176.3(4) . . . . ?
C50 C40 C30 C20I 0.7(7) . . . . ?
C10I N20 C100 C110 -177.2(4) . . . . ?
C200 N20 C100 C110 64.5(5) . . . . ?
Cu10 N20 C100 C110 -62.7(4) . . . . ?
N30 C260 C250 C240 -0.7(7) . . . . ?
N30 C220 C210 C200 -53.2(5) . . . . ?
C230 C220 C210 C200 125.0(4) . . . . ?
N20 C200 C210 C220 77.7(5) . . . . ?
C22 N3 C26 C25 3.1(6) . . . . ?
Cu1 N3 C26 C25 160.4(4) . . . . ?
C24 C25 C26 N3 -0.6(7) . . . . ?
C15 C14 C13 C12 0.7(9) . . . . ?
C15 C14 C13 C17 179.3(6) . . . . ?
C25 C24 C23 C22 0.4(8) . . . . ?
N3 C22 C23 C24 2.3(7) . . . . ?
C21 C22 C23 C24 -175.6(4) . . . . ?
O10 C160 C110 C120 -173.9(4) . . . . ?
C150 C160 C110 C120 8.3(6) . . . . ?
O10 C160 C110 C100 5.4(5) . . . . ?
C150 C160 C110 C100 -172.4(4) . . . . ?
C130 C120 C110 C160 -1.7(6) . . . . ?
C130 C120 C110 C100 179.0(4) . . . . ?
N20 C100 C110 C160 65.0(5) . . . . ?
N20 C100 C110 C120 -115.7(4) . . . . ?
C150 C140 C130 C120 2.6(6) . . . . ?
C150 C140 C130 C170 -178.1(4) . . . . ?
C110 C120 C130 C140 -3.8(6) . . . . ?
C110 C120 C130 C170 176.8(4) . . . . ?
C220 C230 C240 C250 1.1(7) . . . . ?
C260 C250 C240 C230 -0.4(8) . . . . ?
N1 C6 C5 C4 1.9(8) . . . . ?
C16 C11 C12 C13 -1.2(8) . . . . ?
C10 C11 C12 C13 173.1(5) . . . . ?
C14 C13 C12 C11 -1.3(9) . . . . ?
C17 C13 C12 C11 -179.9(6) . . . . ?
C200 N20 C10I C20I -160.7(4) . . . . ?
C100 N20 C10I C20I 80.5(5) . . . . ?
Cu10 N20 C10I C20I -37.3(4) . . . . ?
N10 C20I C10I N20 27.2(6) . . . . ?
C30 C20I C10I N20 -156.2(4) . . . . ?
N1 C2 C3 C4 2.9(8) . . . . ?
C1 C2 C3 C4 -177.7(5) . . . . ?
C2 C3 C4 C5 -2.5(9) . . . . ?
C6 C5 C4 C3 0.2(8) . . . . ?
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 0.262 0.111 0.475 128.4 30.2
2 0.262 0.389 0.975 128.5 30.0
3 0.738 0.611 0.024 128.5 30.2
4 0.738 0.889 0.524 128.5 29.9
