#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:13:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106900.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_7106900
loop_
_publ_author_name
'Nathalie Parizel'
'Juan Ramirez'
'Christophe Burg'
'Sylvie Choua'
'Maxime Bernard'
'Serge Gambarelli'
'Vincent Maurel'
'Lydia Brelot'
'Jean-Marie Lehn'
'Philippe Turek'
'Adrian-Mihail Stadler'
_publ_section_title
;
 Modulation of self-assembly and magnetism of Cu(II) grids in solution
;
_journal_name_full               Chem.Commun.
_journal_page_first              10951
_journal_paper_doi               10.1039/c0cc01612h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C72 H72 Cu4 N32, 7(C F3 O3 S), 5(C2 H3 N)'
_chemical_formula_sum            'C89 H87 Cu4 F21 N37 O21 S7'
_chemical_formula_weight         2888.54
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.0185(4)
_cell_length_b                   20.8028(3)
_cell_length_c                   28.2909(6)
_cell_measurement_reflns_used    113246
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     13547.1(4)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            84611
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The residual electron density was assigned to half a molecule of a
triflate anion and two molecules of the acetonitrile solvent
[691/8 = 86 e per asymmetric unit; half a molecule of CF3SO3 and two
molecules of CH3CN would give 81e].
;
_refine_diff_density_max         1.514
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         15926
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1047
_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)+(0.1771P)²+37.0514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2940
_refine_ls_wR_factor_ref         0.3277
_reflns_number_gt                9041
_reflns_number_total             15926
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c0cc01612h.txt
_cod_data_source_block           shelxl
_cod_database_code               7106900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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
C1 C 0.7838(3) 0.0968(3) 0.4526(2) 0.0319(13) Uani 1 1 d .
H1 H 0.7441 0.1001 0.4439 0.038 Uiso 1 1 calc R
C2 C 0.8804(2) 0.0903(3) 0.4314(2) 0.0272(12) Uani 1 1 d .
C3 C 0.8966(3) 0.0893(3) 0.4777(2) 0.0298(13) Uani 1 1 d .
H3 H 0.9364 0.0882 0.4866 0.036 Uiso 1 1 calc R
C4 C 0.8531(3) 0.0900(3) 0.5110(2) 0.0293(13) Uani 1 1 d .
C5 C 0.9806(2) 0.0779(4) 0.3981(2) 0.0425(17) Uani 1 1 d .
H5A H 1.0006 0.1163 0.3863 0.064 Uiso 1 1 calc R
H5B H 0.9925 0.0405 0.3793 0.064 Uiso 1 1 calc R
H5C H 0.9908 0.0709 0.4313 0.064 Uiso 1 1 calc R
C6 C 0.9219(3) 0.0858(3) 0.3113(2) 0.0335(14) Uani 1 1 d .
H6 H 0.9630 0.0821 0.3105 0.040 Uiso 1 1 calc R
C7 C 0.8864(3) 0.0873(3) 0.2686(2) 0.0409(16) Uani 1 1 d .
C8 C 0.9091(3) 0.0861(4) 0.2242(3) 0.056(2) Uani 1 1 d .
H8 H 0.9500 0.0828 0.2201 0.068 Uiso 1 1 calc R
C9 C 0.8732(4) 0.0897(6) 0.1853(3) 0.084(3) Uani 1 1 d .
H9 H 0.8886 0.0923 0.1542 0.101 Uiso 1 1 calc R
C10 C 0.8120(4) 0.0894(5) 0.1935(3) 0.081(3) Uani 1 1 d .
H10 H 0.7854 0.0876 0.1679 0.098 Uiso 1 1 calc R
C11 C 0.7923(3) 0.0919(4) 0.2396(3) 0.055(2) Uani 1 1 d .
H11 H 0.7516 0.0948 0.2450 0.065 Uiso 1 1 calc R
C12 C 0.9204(3) 0.0747(4) 0.5803(2) 0.0415(16) Uani 1 1 d .
H12A H 0.9505 0.0757 0.5558 0.062 Uiso 1 1 calc R
H12B H 0.9206 0.0327 0.5959 0.062 Uiso 1 1 calc R
H12C H 0.9282 0.1084 0.6036 0.062 Uiso 1 1 calc R
C13 C 0.8146(3) 0.0766(3) 0.6306(2) 0.0403(15) Uani 1 1 d .
H13 H 0.8489 0.0677 0.6481 0.048 Uiso 1 1 calc R
C14 C 0.7577(3) 0.0803(4) 0.6525(2) 0.0427(16) Uani 1 1 d .
C15 C 0.7497(4) 0.0721(5) 0.7013(3) 0.065(2) Uani 1 1 d .
H15 H 0.7810 0.0626 0.7220 0.078 Uiso 1 1 calc R
C16 C 0.6913(4) 0.0789(5) 0.7181(3) 0.074(3) Uani 1 1 d .
H16 H 0.6831 0.0747 0.7509 0.089 Uiso 1 1 calc R
C17 C 0.6478(4) 0.0913(5) 0.6874(3) 0.084(3) Uani 1 1 d .
H17 H 0.6088 0.0931 0.6982 0.100 Uiso 1 1 calc R
C18 C 0.6603(3) 0.1014(4) 0.6396(3) 0.060(2) Uani 1 1 d .
H18 H 0.6301 0.1146 0.6189 0.073 Uiso 1 1 calc R
C19 C 0.7950(4) 0.2500 0.3463(3) 0.034(2) Uani 1 2 d S
H19 H 0.8363 0.2500 0.3473 0.041 Uiso 1 2 calc SR
C20 C 0.7117(2) 0.1928(3) 0.3457(2) 0.0306(13) Uani 1 1 d .
C21 C 0.6799(3) 0.2500 0.3454(3) 0.038(2) Uani 1 2 d S
H21 H 0.6386 0.2500 0.3450 0.046 Uiso 1 2 calc SR
C22 C 0.6209(3) 0.1262(4) 0.3471(3) 0.054(2) Uani 1 1 d .
H22A H 0.6064 0.1184 0.3150 0.081 Uiso 1 1 calc R
H22B H 0.6032 0.1654 0.3598 0.081 Uiso 1 1 calc R
H22C H 0.6109 0.0896 0.3673 0.081 Uiso 1 1 calc R
C23 C 0.6989(3) 0.0243(3) 0.3408(3) 0.0406(16) Uani 1 1 d .
H23 H 0.6582 0.0180 0.3382 0.049 Uiso 1 1 calc R
C24 C 0.7376(3) -0.0306(4) 0.3410(3) 0.0493(18) Uani 1 1 d .
C25 C 0.7154(5) -0.0923(4) 0.3377(5) 0.085(4) Uani 1 1 d .
H25 H 0.6748 -0.0996 0.3355 0.102 Uiso 1 1 calc R
C26 C 0.7542(5) -0.1430(5) 0.3377(5) 0.089(4) Uani 1 1 d .
H26 H 0.7409 -0.1858 0.3332 0.107 Uiso 1 1 calc R
C27 C 0.8113(5) -0.1308(4) 0.3441(4) 0.080(3) Uani 1 1 d .
H27 H 0.8384 -0.1652 0.3457 0.096 Uiso 1 1 calc R
C28 C 0.8303(3) -0.0668(4) 0.3483(3) 0.0464(17) Uani 1 1 d .
H28 H 0.8704 -0.0583 0.3529 0.056 Uiso 1 1 calc R
C29 C 0.7263(4) 0.2500 0.5502(3) 0.033(2) Uani 1 2 d S
H29 H 0.7614 0.2500 0.5679 0.040 Uiso 1 2 calc SR
C30 C 0.6541(2) 0.1941(3) 0.5138(2) 0.0328(14) Uani 1 1 d .
C31 C 0.6281(4) 0.2500 0.4988(3) 0.038(2) Uani 1 2 d S
H31 H 0.5943 0.2500 0.4794 0.045 Uiso 1 2 calc SR
C32 C 0.5735(3) 0.1283(4) 0.4821(3) 0.055(2) Uani 1 1 d .
H32A H 0.5736 0.0925 0.4595 0.083 Uiso 1 1 calc R
H32B H 0.5640 0.1683 0.4655 0.083 Uiso 1 1 calc R
H32C H 0.5444 0.1202 0.5067 0.083 Uiso 1 1 calc R
C33 C 0.6363(3) 0.0250(3) 0.5186(3) 0.0452(17) Uani 1 1 d .
H33 H 0.5981 0.0196 0.5064 0.054 Uiso 1 1 calc R
C34 C 0.6702(3) -0.0306(4) 0.5357(3) 0.0492(18) Uani 1 1 d .
C35 C 0.6474(5) -0.0901(4) 0.5365(4) 0.075(3) Uani 1 1 d .
H35 H 0.6090 -0.0973 0.5253 0.090 Uiso 1 1 calc R
C36 C 0.6797(5) -0.1401(4) 0.5535(4) 0.080(3) Uani 1 1 d .
H36 H 0.6637 -0.1821 0.5555 0.096 Uiso 1 1 calc R
C37 C 0.7360(4) -0.1285(4) 0.5678(3) 0.064(2) Uani 1 1 d .
H37 H 0.7605 -0.1624 0.5781 0.077 Uiso 1 1 calc R
C38 C 0.7552(4) -0.0663(4) 0.5668(3) 0.055(2) Uani 1 1 d .
H38 H 0.7932 -0.0576 0.5781 0.066 Uiso 1 1 calc R
C39 C 0.8676(5) 0.6349(9) 0.6867(6) 0.128(5) Uani 1 1 d .
C40 C 0.8621(4) 0.8584(6) 0.4733(4) 0.078(3) Uani 1 1 d .
C41 C 0.5066(7) 0.9807(6) 0.3905(5) 0.1046(10) Uani 1 1 d .
C42 C 0.8440(7) 0.2500 0.7310(6) 0.082(4) Uani 1 2 d S
C43 C 0.0082(6) 0.4224(6) 0.7297(4) 0.084(3) Uani 1 1 d .
C44 C -0.0482(6) 0.4028(6) 0.7459(5) 0.112(5) Uani 1 1 d .
H44A H -0.0444 0.3796 0.7758 0.168 Uiso 1 1 calc R
H44B H -0.0661 0.3746 0.7222 0.168 Uiso 1 1 calc R
H44C H -0.0727 0.4408 0.7505 0.168 Uiso 1 1 calc R
C45 C 0.0444(12) 0.2500 0.8707(9) 0.136(7) Uiso 1 2 d S
C46 C -0.0077(12) 0.2500 0.8421(9) 0.151(9) Uiso 1 2 d S
C47 C 0.4337(10) 0.2500 0.2312(8) 0.127(7) Uiso 1 2 d SD
C48 C 0.3746(10) 0.2500 0.2452(9) 0.147(8) Uiso 1 2 d SD
C49 C 0.0108(8) 0.7500 0.5877(7) 0.104(5) Uiso 1 2 d SD
C50 C 0.0629(8) 0.7500 0.6153(7) 0.115(6) Uiso 1 2 d SD
N1 N 0.8219(2) 0.0948(2) 0.41792(18) 0.0318(11) Uani 1 1 d .
N2 N 0.7956(2) 0.0947(2) 0.49858(18) 0.0299(11) Uani 1 1 d .
N3 N 0.9180(2) 0.0868(2) 0.39394(18) 0.0288(11) Uani 1 1 d .
N4 N 0.8933(2) 0.0899(2) 0.35006(18) 0.0291(11) Uani 1 1 d .
N5 N 0.8277(2) 0.0904(3) 0.2765(2) 0.0402(13) Uani 1 1 d .
N6 N 0.8637(2) 0.0858(3) 0.55868(18) 0.0338(12) Uani 1 1 d .
N7 N 0.8152(2) 0.0862(2) 0.58608(18) 0.0307(11) Uani 1 1 d .
N8 N 0.7139(3) 0.0931(3) 0.6224(2) 0.0409(13) Uani 1 1 d .
N9 N 0.7694(2) 0.1929(3) 0.34568(19) 0.0334(12) Uani 1 1 d .
N10 N 0.6845(2) 0.1338(3) 0.3457(2) 0.0395(13) Uani 1 1 d .
N11 N 0.7193(2) 0.0806(3) 0.34424(19) 0.0353(12) Uani 1 1 d .
N12 N 0.7941(2) -0.0192(3) 0.3460(2) 0.0407(13) Uani 1 1 d .
N13 N 0.7044(2) 0.1931(2) 0.53919(18) 0.0309(11) Uani 1 1 d .
N14 N 0.6304(2) 0.1340(3) 0.5036(2) 0.0398(13) Uani 1 1 d .
N15 N 0.6600(2) 0.0817(3) 0.5209(2) 0.0378(13) Uani 1 1 d .
N16 N 0.7242(3) -0.0182(3) 0.5511(2) 0.0437(14) Uani 1 1 d .
N17 N 0.0503(6) 0.4431(6) 0.7204(4) 0.116(4) Uani 1 1 d .
N18 N 0.0921(11) 0.2500 0.8881(8) 0.166(8) Uiso 1 2 d S
N19 N 0.4875(11) 0.2500 0.2357(9) 0.177(8) Uiso 1 2 d S
N20 N -0.0406(6) 0.7500 0.5705(5) 0.089(4) Uiso 1 2 d S
O1 O 0.9102(4) 0.5274(5) 0.6685(4) 0.141(4) Uani 1 1 d .
O2 O 0.9476(2) 0.5861(3) 0.7348(3) 0.078(2) Uani 1 1 d .
O3 O 0.8518(3) 0.5376(4) 0.7375(3) 0.095(2) Uani 1 1 d .
O4 O 0.9707(2) 0.8721(3) 0.4914(2) 0.0758(19) Uani 1 1 d .
O5 O 0.9006(4) 0.9519(3) 0.5226(2) 0.091(2) Uani 1 1 d .
O6 O 0.9258(3) 0.9491(3) 0.4371(2) 0.0786(19) Uani 1 1 d .
O7 O 0.5410(5) 0.9135(6) 0.4489(4) 0.155(2) Uani 1 1 d .
O8 O 0.6044(5) 0.9895(7) 0.4146(4) 0.155(2) Uani 1 1 d .
O9 O 0.5745(5) 0.9001(6) 0.3685(4) 0.155(2) Uani 1 1 d .
O10 O 0.8899(4) 0.1921(3) 0.6588(3) 0.104(3) Uani 1 1 d .
O11 O 0.8012(6) 0.2500 0.6496(5) 0.129(5) Uani 1 2 d S
F1 F 0.8507(4) 0.6762(4) 0.7253(4) 0.136(3) Uani 1 1 d .
F2 F 0.8182(3) 0.6243(6) 0.6608(3) 0.150(4) Uani 1 1 d .
F3 F 0.9028(3) 0.6700(4) 0.6611(3) 0.132(3) Uani 1 1 d .
F4 F 0.8149(2) 0.8891(4) 0.4620(3) 0.116(2) Uani 1 1 d .
F5 F 0.8754(3) 0.8189(3) 0.4380(3) 0.105(2) Uani 1 1 d .
F6 F 0.8541(3) 0.8225(3) 0.5101(2) 0.097(2) Uani 1 1 d .
F7 F 0.5106(5) 1.0203(8) 0.3463(6) 0.249(5) Uani 1 1 d .
F8 F 0.4535(5) 0.9554(7) 0.3782(6) 0.249(5) Uani 1 1 d .
F9 F 0.4811(5) 1.0281(8) 0.4223(6) 0.249(5) Uani 1 1 d .
F10 F 0.8158(4) 0.2004(4) 0.7428(3) 0.138(3) Uani 1 1 d .
F11 F 0.8971(5) 0.2500 0.7552(4) 0.128(4) Uani 1 2 d S
S1 S 0.89552(10) 0.56579(12) 0.71145(9) 0.0669(6) Uani 1 1 d .
S2 S 0.92252(10) 0.91430(10) 0.48198(8) 0.0606(6) Uani 1 1 d .
S3 S 0.55742(18) 0.94261(16) 0.40694(13) 0.1046(10) Uani 1 1 d .
S4 S 0.85890(15) 0.2500 0.66544(13) 0.0625(8) Uani 1 2 d S
Cu1 Cu 0.80844(3) 0.09221(4) 0.34703(3) 0.0304(2) Uani 1 1 d .
Cu2 Cu 0.73975(3) 0.09523(4) 0.55393(3) 0.0341(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 N2 126.2(6) . .
N1 C1 H1 116.9 . .
N2 C1 H1 116.9 . .
C3 C2 N3 124.7(5) . .
C3 C2 N1 121.8(5) . .
N3 C2 N1 113.5(5) . .
C2 C3 C4 117.3(5) . .
C2 C3 H3 121.3 . .
C4 C3 H3 121.3 . .
N6 C4 N2 115.3(5) . .
N6 C4 C3 122.9(5) . .
N2 C4 C3 121.8(5) . .
N3 C5 H5A 109.5 . .
N3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
N3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N4 C6 C7 114.8(6) . .
N4 C6 H6 122.6 . .
C7 C6 H6 122.6 . .
C8 C7 N5 122.0(7) . .
C8 C7 C6 123.3(6) . .
N5 C7 C6 114.7(6) . .
C7 C8 C9 120.4(7) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C8 C9 C10 117.4(8) . .
C8 C9 H9 121.3 . .
C10 C9 H9 121.3 . .
C11 C10 C9 118.6(8) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N5 C11 C10 122.7(7) . .
N5 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
N6 C12 H12A 109.5 . .
N6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N7 C13 C14 114.9(6) . .
N7 C13 H13 122.5 . .
C14 C13 H13 122.5 . .
N8 C14 C15 123.2(7) . .
N8 C14 C13 114.6(6) . .
C15 C14 C13 122.2(7) . .
C14 C15 C16 115.9(8) . .
C14 C15 H15 122.1 . .
C16 C15 H15 122.1 . .
C17 C16 C15 120.1(8) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 119.9(8) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
N8 C18 C17 121.5(8) . .
N8 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
N9 C19 N9 127.1(8) . 8_565
N9 C19 H19 116.5 . .
N9 C19 H19 116.5 8_565 .
N9 C20 N10 117.1(6) . .
N9 C20 C21 121.5(6) . .
N10 C20 C21 121.3(5) . .
C20 C21 C20 116.8(7) . 8_565
C20 C21 H21 121.6 . .
C20 C21 H21 121.6 8_565 .
N10 C22 H22A 109.5 . .
N10 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N10 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N11 C23 C24 120.2(6) . .
N11 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
N12 C24 C25 122.2(7) . .
N12 C24 C23 117.4(6) . .
C25 C24 C23 120.3(7) . .
C26 C25 C24 118.0(9) . .
C26 C25 H25 121.0 . .
C24 C25 H25 121.0 . .
C27 C26 C25 119.0(9) . .
C27 C26 H26 120.5 . .
C25 C26 H26 120.5 . .
C26 C27 C28 119.4(9) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
N12 C28 C27 121.3(7) . .
N12 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
N13 C29 N13 126.7(8) . 8_565
N13 C29 H29 116.7 . .
N13 C29 H29 116.7 8_565 .
N13 C30 C31 123.0(6) . .
N13 C30 N14 115.3(6) . .
C31 C30 N14 121.7(6) . .
C30 C31 C30 115.5(8) . 8_565
C30 C31 H31 122.2 . .
C30 C31 H31 122.2 8_565 .
N14 C32 H32A 109.5 . .
N14 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N14 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N15 C33 C34 118.1(7) . .
N15 C33 H33 120.9 . .
C34 C33 H33 120.9 . .
N16 C34 C35 122.2(8) . .
N16 C34 C33 116.5(6) . .
C35 C34 C33 121.3(8) . .
C34 C35 C36 119.6(9) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C35 C36 C37 118.8(9) . .
C35 C36 H36 120.6 . .
C37 C36 H36 120.6 . .
C38 C37 C36 117.7(9) . .
C38 C37 H37 121.2 . .
C36 C37 H37 121.2 . .
N16 C38 C37 123.7(8) . .
N16 C38 H38 118.2 . .
C37 C38 H38 118.2 . .
F3 C39 F2 108.0(13) . .
F3 C39 F1 104.7(13) . .
F2 C39 F1 106.1(12) . .
F3 C39 S1 117.3(10) . .
F2 C39 S1 113.1(12) . .
F1 C39 S1 106.8(11) . .
F6 C40 F4 111.3(8) . .
F6 C40 F5 106.3(9) . .
F4 C40 F5 108.2(9) . .
F6 C40 S2 111.5(8) . .
F4 C40 S2 110.9(8) . .
F5 C40 S2 108.5(7) . .
F8 C41 F9 93.4(13) . .
F8 C41 S3 125.1(11) . .
F9 C41 S3 119.0(11) . .
F8 C41 F7 93.1(12) . .
F9 C41 F7 99.6(12) . .
S3 C41 F7 120.3(11) . .
F10 C42 F10 109.4(15) . 8_565
F10 C42 F11 108.6(10) . .
F10 C42 F11 108.6(10) 8_565 .
F10 C42 S4 110.7(9) . .
F10 C42 S4 110.7(9) 8_565 .
F11 C42 S4 108.8(11) . .
N17 C43 C44 172.3(16) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N18 C45 C46 170(3) . .
N19 C47 C48 158(3) . .
N20 C49 C50 169(2) . .
C1 N1 C2 116.0(5) . .
C1 N1 Cu1 129.4(4) . .
C2 N1 Cu1 114.5(4) . .
C1 N2 C4 116.8(5) . .
C1 N2 Cu2 128.7(4) . .
C4 N2 Cu2 114.5(4) . .
N4 N3 C2 116.0(4) . .
N4 N3 C5 119.3(5) . .
C2 N3 C5 124.7(5) . .
C6 N4 N3 124.1(5) . .
C6 N4 Cu1 118.5(4) . .
N3 N4 Cu1 117.1(4) . .
C11 N5 C7 118.7(6) . .
C11 N5 Cu1 129.4(5) . .
C7 N5 Cu1 111.9(4) . .
N7 N6 C4 114.5(5) . .
N7 N6 C12 119.8(5) . .
C4 N6 C12 125.4(5) . .
C13 N7 N6 124.7(6) . .
C13 N7 Cu2 117.6(5) . .
N6 N7 Cu2 117.5(4) . .
C18 N8 C14 119.1(6) . .
C18 N8 Cu2 128.1(5) . .
C14 N8 Cu2 112.9(4) . .
C19 N9 C20 116.5(6) . .
C19 N9 Cu1 130.3(4) . .
C20 N9 Cu1 113.2(4) . .
N11 N10 C20 117.0(5) . .
N11 N10 C22 119.7(5) . .
C20 N10 C22 123.2(6) . .
C23 N11 N10 122.3(5) . .
C23 N11 Cu1 118.7(5) . .
N10 N11 Cu1 119.0(4) . .
C28 N12 C24 119.9(6) . .
C28 N12 Cu1 131.6(5) . .
C24 N12 Cu1 108.5(5) . .
C29 N13 C30 115.8(6) . .
C29 N13 Cu2 129.2(4) . .
C30 N13 Cu2 115.0(4) . .
N15 N14 C30 116.3(5) . .
N15 N14 C32 122.2(6) . .
C30 N14 C32 120.8(6) . .
C33 N15 N14 119.5(6) . .
C33 N15 Cu2 121.0(5) . .
N14 N15 Cu2 119.3(4) . .
C38 N16 C34 118.0(7) . .
C38 N16 Cu2 131.5(5) . .
C34 N16 Cu2 109.8(5) . .
O3 S1 O2 119.4(5) . .
O3 S1 O1 111.9(5) . .
O2 S1 O1 110.0(5) . .
O3 S1 C39 107.4(5) . .
O2 S1 C39 104.7(6) . .
O1 S1 C39 101.6(8) . .
O4 S2 O6 115.0(4) . .
O4 S2 O5 116.3(4) . .
O6 S2 O5 115.4(4) . .
O4 S2 C40 102.9(4) . .
O6 S2 C40 103.7(4) . .
O5 S2 C40 100.4(5) . .
O7 S3 O9 116.7(7) . .
O7 S3 O8 111.3(7) . .
O9 S3 O8 108.3(7) . .
O7 S3 C41 106.6(7) . .
O9 S3 C41 107.6(8) . .
O8 S3 C41 105.8(7) . .
O11 S4 O10 115.8(5) . 8_565
O11 S4 O10 115.8(5) . .
O10 S4 O10 117.1(7) 8_565 .
O11 S4 C42 98.2(8) . .
O10 S4 C42 102.9(4) 8_565 .
O10 S4 C42 102.9(4) . .
N4 Cu1 N1 78.7(2) . .
N4 Cu1 N5 79.9(2) . .
N1 Cu1 N5 158.6(2) . .
N4 Cu1 N11 171.8(2) . .
N1 Cu1 N11 101.1(2) . .
N5 Cu1 N11 100.1(2) . .
N4 Cu1 N9 114.70(19) . .
N1 Cu1 N9 93.0(2) . .
N5 Cu1 N9 94.9(2) . .
N11 Cu1 N9 73.47(19) . .
N4 Cu1 N12 96.7(2) . .
N1 Cu1 N12 93.4(2) . .
N5 Cu1 N12 90.1(2) . .
N11 Cu1 N12 75.1(2) . .
N9 Cu1 N12 148.58(18) . .
N7 Cu2 N8 79.4(2) . .
N7 Cu2 N2 78.3(2) . .
N8 Cu2 N2 157.6(2) . .
N7 Cu2 N15 166.7(2) . .
N8 Cu2 N15 99.6(2) . .
N2 Cu2 N15 102.3(2) . .
N7 Cu2 N13 119.7(2) . .
N8 Cu2 N13 95.3(2) . .
N2 Cu2 N13 95.31(19) . .
N15 Cu2 N13 73.6(2) . .
N7 Cu2 N16 93.1(2) . .
N8 Cu2 N16 88.1(2) . .
N2 Cu2 N16 93.6(2) . .
N15 Cu2 N16 73.6(2) . .
N13 Cu2 N16 147.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.317(8) .
C1 N2 1.330(8) .
C1 H1 0.9500 .
C2 C3 1.363(8) .
C2 N3 1.370(7) .
C2 N1 1.401(7) .
C3 C4 1.375(8) .
C3 H3 0.9500 .
C4 N6 1.372(8) .
C4 N2 1.373(7) .
C5 N3 1.458(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 N4 1.281(8) .
C6 C7 1.458(9) .
C6 H6 0.9500 .
C7 C8 1.361(10) .
C7 N5 1.370(8) .
C8 C9 1.380(11) .
C8 H8 0.9500 .
C9 C10 1.429(13) .
C9 H9 0.9500 .
C10 C11 1.381(12) .
C10 H10 0.9500 .
C11 N5 1.326(9) .
C11 H11 0.9500 .
C12 N6 1.459(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 N7 1.275(8) .
C13 C14 1.452(10) .
C13 H13 0.9500 .
C14 N8 1.347(9) .
C14 C15 1.405(10) .
C15 C16 1.432(12) .
C15 H15 0.9500 .
C16 C17 1.349(14) .
C16 H16 0.9500 .
C17 C18 1.397(12) .
C17 H17 0.9500 .
C18 N8 1.337(9) .
C18 H18 0.9500 .
C19 N9 1.327(6) .
C19 N9 1.327(6) 8_565
C19 H19 0.9500 .
C20 N9 1.328(7) .
C20 N10 1.377(8) .
C20 C21 1.397(7) .
C21 C20 1.397(7) 8_565
C21 H21 0.9500 .
C22 N10 1.471(8) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 N11 1.264(8) .
C23 C24 1.448(10) .
C23 H23 0.9500 .
C24 N12 1.329(9) .
C24 C25 1.384(11) .
C25 C26 1.381(13) .
C25 H25 0.9500 .
C26 C27 1.351(14) .
C26 H26 0.9500 .
C27 C28 1.407(13) .
C27 H27 0.9500 .
C28 N12 1.296(9) .
C28 H28 0.9500 .
C29 N13 1.325(6) .
C29 N13 1.325(6) 8_565
C29 H29 0.9500 .
C30 N13 1.363(8) .
C30 C31 1.375(8) .
C30 N14 1.394(8) .
C31 C30 1.375(8) 8_565
C31 H31 0.9500 .
C32 N14 1.450(9) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 N15 1.300(9) .
C33 C34 1.477(11) .
C33 H33 0.9500 .
C34 N16 1.341(10) .
C34 C35 1.346(11) .
C35 C36 1.367(13) .
C35 H35 0.9500 .
C36 C37 1.378(13) .
C36 H36 0.9500 .
C37 C38 1.367(12) .
C37 H37 0.9500 .
C38 N16 1.307(10) .
C38 H38 0.9500 .
C39 F3 1.310(14) .
C39 F2 1.370(15) .
C39 F1 1.443(19) .
C39 S1 1.725(17) .
C40 F6 1.295(11) .
C40 F4 1.299(10) .
C40 F5 1.331(12) .
C40 S2 1.829(12) .
C41 F8 1.375(17) .
C41 F9 1.46(2) .
C41 S3 1.488(15) .
C41 F7 1.502(17) .
C42 F10 1.264(11) .
C42 F10 1.264(11) 8_565
C42 F11 1.401(18) .
C42 S4 1.886(17) .
C43 N17 1.092(14) .
C43 C44 1.436(17) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 N18 1.20(3) .
C45 C46 1.45(3) .
C47 N19 1.25(3) .
C47 C48 1.418(17) .
C49 N20 1.279(19) .
C49 C50 1.430(10) .
N1 Cu1 2.030(5) .
N2 Cu2 2.027(5) .
N3 N4 1.366(7) .
N4 Cu1 1.956(5) .
N5 Cu1 2.045(6) .
N6 N7 1.360(7) .
N7 Cu2 1.969(5) .
N8 Cu2 2.027(6) .
N9 Cu1 2.280(5) .
N10 N11 1.369(8) .
N11 Cu1 2.067(5) .
N12 Cu1 2.342(6) .
N13 Cu2 2.232(5) .
N14 N15 1.373(8) .
N15 Cu2 2.080(6) .
N16 Cu2 2.389(6) .
O1 S1 1.492(8) .
O2 S1 1.432(7) .
O3 S1 1.379(6) .
O4 S2 1.440(6) .
O5 S2 1.479(7) .
O6 S2 1.463(6) .
O7 S3 1.387(11) .
O8 S3 1.473(13) .
O9 S3 1.456(13) .
O10 S4 1.412(7) .
O11 S4 1.401(14) .
S4 O10 1.412(7) 8_565
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_4
N3 C2 C3 C4 -176.9(5) . .
N1 C2 C3 C4 2.9(8) . .
C2 C3 C4 N6 176.4(5) . .
C2 C3 C4 N2 -3.1(8) . .
N4 C6 C7 C8 177.3(7) . .
N4 C6 C7 N5 -2.3(9) . .
N5 C7 C8 C9 1.6(13) . .
C6 C7 C8 C9 -177.9(8) . .
C7 C8 C9 C10 -4.9(15) . .
C8 C9 C10 C11 6.2(16) . .
C9 C10 C11 N5 -4.4(15) . .
N7 C13 C14 N8 0.3(9) . .
N7 C13 C14 C15 -178.9(7) . .
N8 C14 C15 C16 -0.8(13) . .
C13 C14 C15 C16 178.2(8) . .
C14 C15 C16 C17 1.2(15) . .
C15 C16 C17 C18 -4.0(17) . .
C16 C17 C18 N8 6.6(16) . .
N9 C20 C21 C20 -0.8(13) . 8_565
N10 C20 C21 C20 179.6(5) . 8_565
N11 C23 C24 N12 1.6(11) . .
N11 C23 C24 C25 179.5(9) . .
N12 C24 C25 C26 -2.7(17) . .
C23 C24 C25 C26 179.5(10) . .
C24 C25 C26 C27 4.4(19) . .
C25 C26 C27 C28 -3.1(18) . .
C26 C27 C28 N12 -0.2(15) . .
N13 C30 C31 C30 -4.0(12) . 8_565
N14 C30 C31 C30 176.2(5) . 8_565
N15 C33 C34 N16 -1.8(10) . .
N15 C33 C34 C35 176.7(8) . .
N16 C34 C35 C36 0.0(16) . .
C33 C34 C35 C36 -178.5(9) . .
C34 C35 C36 C37 -2.3(17) . .
C35 C36 C37 C38 3.8(15) . .
C36 C37 C38 N16 -3.1(14) . .
N2 C1 N1 C2 -0.3(9) . .
N2 C1 N1 Cu1 175.8(4) . .
C3 C2 N1 C1 -1.3(8) . .
N3 C2 N1 C1 178.5(5) . .
C3 C2 N1 Cu1 -178.0(4) . .
N3 C2 N1 Cu1 1.8(6) . .
N1 C1 N2 C4 0.1(9) . .
N1 C1 N2 Cu2 -178.3(5) . .
N6 C4 N2 C1 -177.9(5) . .
C3 C4 N2 C1 1.6(8) . .
N6 C4 N2 Cu2 0.7(6) . .
C3 C4 N2 Cu2 -179.7(4) . .
C3 C2 N3 N4 -178.6(5) . .
N1 C2 N3 N4 1.6(7) . .
C3 C2 N3 C5 3.6(9) . .
N1 C2 N3 C5 -176.1(6) . .
C7 C6 N4 N3 177.3(5) . .
C7 C6 N4 Cu1 3.5(7) . .
C2 N3 N4 C6 -178.3(5) . .
C5 N3 N4 C6 -0.4(8) . .
C2 N3 N4 Cu1 -4.5(6) . .
C5 N3 N4 Cu1 173.4(4) . .
C10 C11 N5 C7 1.0(12) . .
C10 C11 N5 Cu1 -179.0(7) . .
C8 C7 N5 C11 0.5(11) . .
C6 C7 N5 C11 -179.9(6) . .
C8 C7 N5 Cu1 -179.5(6) . .
C6 C7 N5 Cu1 0.1(7) . .
N2 C4 N6 N7 0.7(7) . .
C3 C4 N6 N7 -178.9(5) . .
N2 C4 N6 C12 174.2(6) . .
C3 C4 N6 C12 -5.4(10) . .
C14 C13 N7 N6 179.1(6) . .
C14 C13 N7 Cu2 -6.1(8) . .
C4 N6 N7 C13 173.0(6) . .
C12 N6 N7 C13 -0.9(9) . .
C4 N6 N7 Cu2 -1.8(6) . .
C12 N6 N7 Cu2 -175.7(5) . .
C17 C18 N8 C14 -6.1(13) . .
C17 C18 N8 Cu2 172.5(7) . .
C15 C14 N8 C18 3.3(12) . .
C13 C14 N8 C18 -175.8(7) . .
C15 C14 N8 Cu2 -175.6(7) . .
C13 C14 N8 Cu2 5.3(8) . .
N9 C19 N9 C20 -1.9(14) 8_565 .
N9 C19 N9 Cu1 -179.6(5) 8_565 .
N10 C20 N9 C19 -179.1(7) . .
C21 C20 N9 C19 1.3(10) . .
N10 C20 N9 Cu1 -1.1(7) . .
C21 C20 N9 Cu1 179.4(6) . .
N9 C20 N10 N11 -2.0(8) . .
C21 C20 N10 N11 177.6(7) . .
N9 C20 N10 C22 178.3(6) . .
C21 C20 N10 C22 -2.2(10) . .
C24 C23 N11 N10 -177.9(6) . .
C24 C23 N11 Cu1 2.7(9) . .
C20 N10 N11 C23 -175.0(6) . .
C22 N10 N11 C23 4.8(10) . .
C20 N10 N11 Cu1 4.4(7) . .
C22 N10 N11 Cu1 -175.8(5) . .
C27 C28 N12 C24 2.0(12) . .
C27 C28 N12 Cu1 -176.0(6) . .
C25 C24 N12 C28 -0.5(13) . .
C23 C24 N12 C28 177.3(7) . .
C25 C24 N12 Cu1 177.9(8) . .
C23 C24 N12 Cu1 -4.2(8) . .
N13 C29 N13 C30 0.2(13) 8_565 .
N13 C29 N13 Cu2 177.6(5) 8_565 .
C31 C30 N13 C29 2.0(10) . .
N14 C30 N13 C29 -178.1(6) . .
C31 C30 N13 Cu2 -175.7(6) . .
N14 C30 N13 Cu2 4.1(7) . .
N13 C30 N14 N15 0.9(8) . .
C31 C30 N14 N15 -179.3(7) . .
N13 C30 N14 C32 172.2(6) . .
C31 C30 N14 C32 -8.0(10) . .
C34 C33 N15 N14 177.4(6) . .
C34 C33 N15 Cu2 -6.4(9) . .
C30 N14 N15 C33 170.2(6) . .
C32 N14 N15 C33 -0.9(10) . .
C30 N14 N15 Cu2 -6.0(7) . .
C32 N14 N15 Cu2 -177.2(5) . .
C37 C38 N16 C34 0.8(12) . .
C37 C38 N16 Cu2 170.7(6) . .
C35 C34 N16 C38 0.8(12) . .
C33 C34 N16 C38 179.4(7) . .
C35 C34 N16 Cu2 -171.1(8) . .
C33 C34 N16 Cu2 7.4(8) . .
F3 C39 S1 O3 178.5(12) . .
F2 C39 S1 O3 -54.8(13) . .
F1 C39 S1 O3 61.5(9) . .
F3 C39 S1 O2 50.7(15) . .
F2 C39 S1 O2 177.4(10) . .
F1 C39 S1 O2 -66.3(8) . .
F3 C39 S1 O1 -63.9(14) . .
F2 C39 S1 O1 62.8(12) . .
F1 C39 S1 O1 179.1(8) . .
F6 C40 S2 O4 58.5(8) . .
F4 C40 S2 O4 -176.9(7) . .
F5 C40 S2 O4 -58.3(7) . .
F6 C40 S2 O6 178.7(7) . .
F4 C40 S2 O6 -56.7(8) . .
F5 C40 S2 O6 61.9(7) . .
F6 C40 S2 O5 -61.7(8) . .
F4 C40 S2 O5 62.9(8) . .
F5 C40 S2 O5 -178.5(7) . .
F8 C41 S3 O7 -63.0(16) . .
F9 C41 S3 O7 55.0(13) . .
F7 C41 S3 O7 178.0(12) . .
F8 C41 S3 O9 62.8(16) . .
F9 C41 S3 O9 -179.1(11) . .
F7 C41 S3 O9 -56.2(14) . .
F8 C41 S3 O8 178.4(14) . .
F9 C41 S3 O8 -63.5(12) . .
F7 C41 S3 O8 59.4(14) . .
F10 C42 S4 O11 60.8(10) . .
F10 C42 S4 O11 -60.8(10) 8_565 .
F11 C42 S4 O11 180.000(3) . .
F10 C42 S4 O10 179.8(10) . 8_565
F10 C42 S4 O10 58.2(11) 8_565 8_565
F11 C42 S4 O10 -61.0(4) . 8_565
F10 C42 S4 O10 -58.2(11) . .
F10 C42 S4 O10 -179.8(10) 8_565 .
F11 C42 S4 O10 61.0(4) . .
C6 N4 Cu1 N1 178.3(5) . .
N3 N4 Cu1 N1 4.1(4) . .
C6 N4 Cu1 N5 -2.7(5) . .
N3 N4 Cu1 N5 -176.9(4) . .
C6 N4 Cu1 N9 -93.5(5) . .
N3 N4 Cu1 N9 92.3(4) . .
C6 N4 Cu1 N12 86.2(5) . .
N3 N4 Cu1 N12 -88.0(4) . .
C1 N1 Cu1 N4 -179.3(6) . .
C2 N1 Cu1 N4 -3.2(4) . .
C1 N1 Cu1 N5 177.8(6) . .
C2 N1 Cu1 N5 -6.0(8) . .
C1 N1 Cu1 N11 -7.7(6) . .
C2 N1 Cu1 N11 168.5(4) . .
C1 N1 Cu1 N9 66.1(6) . .
C2 N1 Cu1 N9 -117.8(4) . .
C1 N1 Cu1 N12 -83.2(6) . .
C2 N1 Cu1 N12 93.0(4) . .
C11 N5 Cu1 N4 -178.7(7) . .
C7 N5 Cu1 N4 1.3(5) . .
C11 N5 Cu1 N1 -175.9(6) . .
C7 N5 Cu1 N1 4.1(9) . .
C11 N5 Cu1 N11 9.6(7) . .
C7 N5 Cu1 N11 -170.4(5) . .
C11 N5 Cu1 N9 -64.5(7) . .
C7 N5 Cu1 N9 115.5(5) . .
C11 N5 Cu1 N12 84.4(7) . .
C7 N5 Cu1 N12 -95.6(5) . .
C23 N11 Cu1 N1 -94.3(5) . .
N10 N11 Cu1 N1 86.3(5) . .
C23 N11 Cu1 N5 83.7(6) . .
N10 N11 Cu1 N5 -95.7(5) . .
C23 N11 Cu1 N9 175.9(6) . .
N10 N11 Cu1 N9 -3.6(4) . .
C23 N11 Cu1 N12 -3.6(5) . .
N10 N11 Cu1 N12 176.9(5) . .
C19 N9 Cu1 N4 0.5(7) . .
C20 N9 Cu1 N4 -177.2(4) . .
C19 N9 Cu1 N1 79.5(7) . .
C20 N9 Cu1 N1 -98.3(4) . .
C19 N9 Cu1 N5 -80.7(7) . .
C20 N9 Cu1 N5 101.6(5) . .
C19 N9 Cu1 N11 -179.8(7) . .
C20 N9 Cu1 N11 2.4(4) . .
C19 N9 Cu1 N12 -178.9(6) . .
C20 N9 Cu1 N12 3.3(7) . .
C28 N12 Cu1 N4 2.0(7) . .
C24 N12 Cu1 N4 -176.2(5) . .
C28 N12 Cu1 N1 -77.1(7) . .
C24 N12 Cu1 N1 104.7(5) . .
C28 N12 Cu1 N5 81.8(7) . .
C24 N12 Cu1 N5 -96.4(5) . .
C28 N12 Cu1 N11 -177.7(7) . .
C24 N12 Cu1 N11 4.1(5) . .
C28 N12 Cu1 N9 -178.6(6) . .
C24 N12 Cu1 N9 3.2(7) . .
C13 N7 Cu2 N8 7.0(5) . .
N6 N7 Cu2 N8 -177.8(4) . .
C13 N7 Cu2 N2 -173.5(5) . .
N6 N7 Cu2 N2 1.7(4) . .
C13 N7 Cu2 N15 -79.8(11) . .
N6 N7 Cu2 N15 95.4(10) . .
C13 N7 Cu2 N13 97.0(5) . .
N6 N7 Cu2 N13 -87.8(4) . .
C13 N7 Cu2 N16 -80.4(5) . .
N6 N7 Cu2 N16 94.7(4) . .
C18 N8 Cu2 N7 174.8(7) . .
C14 N8 Cu2 N7 -6.5(5) . .
C18 N8 Cu2 N2 173.4(6) . .
C14 N8 Cu2 N2 -7.8(9) . .
C18 N8 Cu2 N15 -18.6(7) . .
C14 N8 Cu2 N15 160.1(5) . .
C18 N8 Cu2 N13 55.6(7) . .
C14 N8 Cu2 N13 -125.7(5) . .
C18 N8 Cu2 N16 -91.7(7) . .
C14 N8 Cu2 N16 87.0(5) . .
C1 N2 Cu2 N7 177.2(5) . .
C4 N2 Cu2 N7 -1.3(4) . .
C1 N2 Cu2 N8 178.6(5) . .
C4 N2 Cu2 N8 0.1(8) . .
C1 N2 Cu2 N15 10.8(6) . .
C4 N2 Cu2 N15 -167.7(4) . .
C1 N2 Cu2 N13 -63.6(5) . .
C4 N2 Cu2 N13 118.0(4) . .
C1 N2 Cu2 N16 84.8(5) . .
C4 N2 Cu2 N16 -93.6(4) . .
C33 N15 Cu2 N7 7.0(13) . .
N14 N15 Cu2 N7 -176.8(8) . .
C33 N15 Cu2 N8 -77.5(6) . .
N14 N15 Cu2 N8 98.7(5) . .
C33 N15 Cu2 N2 97.8(6) . .
N14 N15 Cu2 N2 -86.0(5) . .
C33 N15 Cu2 N13 -170.2(6) . .
N14 N15 Cu2 N13 6.0(4) . .
C33 N15 Cu2 N16 7.6(5) . .
N14 N15 Cu2 N16 -176.2(5) . .
C29 N13 Cu2 N7 -2.0(7) . .
C30 N13 Cu2 N7 175.4(4) . .
C29 N13 Cu2 N8 78.7(7) . .
C30 N13 Cu2 N8 -103.9(4) . .
C29 N13 Cu2 N2 -81.5(6) . .
C30 N13 Cu2 N2 95.9(4) . .
C29 N13 Cu2 N15 177.2(7) . .
C30 N13 Cu2 N15 -5.4(4) . .
C29 N13 Cu2 N16 173.3(6) . .
C30 N13 Cu2 N16 -9.3(6) . .
C38 N16 Cu2 N7 1.5(7) . .
C34 N16 Cu2 N7 172.0(5) . .
C38 N16 Cu2 N8 -77.7(7) . .
C34 N16 Cu2 N8 92.8(5) . .
C38 N16 Cu2 N2 80.0(7) . .
C34 N16 Cu2 N2 -109.6(5) . .
C38 N16 Cu2 N15 -178.3(7) . .
C34 N16 Cu2 N15 -7.8(5) . .
C38 N16 Cu2 N13 -174.4(6) . .
C34 N16 Cu2 N13 -3.9(7) . .
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 0.371 0.250 0.457 348.8 112.1
2 0.871 0.250 1.043 348.9 113.5
3 0.011 0.250 0.635 246.8 59.1
4 0.511 0.250 0.865 246.7 61.4
5 0.129 0.750 -0.043 348.9 113.6
6 0.629 0.750 0.543 348.9 114.6
7 0.489 0.750 0.135 246.7 57.7
8 0.989 0.750 0.365 246.8 59.2
