#------------------------------------------------------------------------------
#$Date: 2023-12-22 17:07:40 +0200 (Fri, 22 Dec 2023) $
#$Revision: 288505 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/94/7019423.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_7019423
loop_
_publ_author_name
'Senchyk, Ganna A.'
'Lysenko, Andrey B.'
'Boldog, Ishtvan'
'Rusanov, Eduard B.'
'Chernega, Alexander N.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 1,2,4-Triazole functionalized adamantanes: a new library of polydentate
 tectons for designing structures of coordination polymers.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8675
_journal_page_last               8689
_journal_paper_doi               10.1039/c2dt30362k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C48 H65 Cu6 N27 O25 S5, 26(H2 O)'
_chemical_formula_sum            'C48 H117 Cu6 N27 O51 S5'
_chemical_formula_weight         2430.23
_chemical_name_common
;
tris-(1,3,5-tri(1,2,4-triazol-4-yl)-adamantane)-di(mu3-
hydroxido)-pentasulfato triaqua hexacopper(ii) Hexacosahydrate
;
_chemical_name_systematic
;
tris-[1,3,5-tri(1,2,4-triazol-4-yl)-adamantane]-
di(mu3-hydroxido)-pentasulfato triaqua hexacopper(II)
Hexacosahydrate
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.357(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.1357(13)
_cell_length_b                   22.2267(4)
_cell_length_c                   27.8475(11)
_cell_measurement_reflns_used    59257
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      5.10
_cell_volume                     20573.2(17)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond 2.1e (Brandenburg, 1999)'
_computing_publication_material  'WinGX 1.70.01 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEXII area-detector diffractometer'
_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  0.0862
_diffrn_reflns_av_sigmaI/netI    0.2303
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59257
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         5.10
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.7740
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10048
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         22268
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0635
_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)+(0.0739P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                10206
_reflns_number_total             22268
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30362k.txt
_cod_data_source_block           (6)
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7019423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74607(2) 0.20116(3) 0.36313(4) 0.0217(2) Uani 1 1 d . . .
Cu2 Cu 0.67021(2) 0.21309(3) 0.39149(4) 0.0212(2) Uani 1 1 d . . .
Cu3 Cu 0.70833(2) 0.33731(3) 0.36519(4) 0.0216(2) Uani 1 1 d . . .
Cu4 Cu 0.42947(2) 0.21326(3) 0.41962(4) 0.0264(2) Uani 1 1 d . . .
Cu5 Cu 0.37952(2) 0.33762(3) 0.40105(4) 0.0212(2) Uani 1 1 d . . .
Cu6 Cu 0.33824(2) 0.20160(3) 0.39605(4) 0.0192(2) Uani 1 1 d . . .
S1 S 0.65338(5) 0.23770(7) 0.26548(8) 0.0204(4) Uani 1 1 d . . .
S2 S 0.81199(8) 0.11993(11) 0.36094(15) 0.0768(10) Uani 1 1 d D . .
S3 S 0.62774(7) 0.16239(9) 0.45380(11) 0.0445(6) Uani 1 1 d . . .
S4 S 0.71353(8) 0.47842(10) 0.35954(15) 0.0744(10) Uani 1 1 d D . .
S5 S 0.42698(6) 0.24710(8) 0.52987(10) 0.0323(5) Uani 1 1 d . . .
O1 O 0.71784(11) 0.25268(16) 0.39306(19) 0.0149(10) Uani 1 1 d . . .
H1W H 0.7377 0.2566 0.4332 0.022 Uiso 1 1 calc R . .
O2 O 0.37605(10) 0.25126(16) 0.38338(19) 0.0134(10) Uani 1 1 d . . .
H2W H 0.3664 0.2490 0.3429 0.020 Uiso 1 1 calc R . .
O3 O 0.69159(12) 0.20769(18) 0.2770(2) 0.0273(12) Uani 1 1 d . . .
O4 O 0.63863(12) 0.21005(19) 0.3007(2) 0.0292(13) Uani 1 1 d . . .
O5 O 0.66242(12) 0.30191(17) 0.2792(2) 0.0276(13) Uani 1 1 d . . .
O6 O 0.62294(12) 0.2307(2) 0.2073(2) 0.0287(12) Uani 1 1 d . . .
O7 O 0.77396(15) 0.1528(2) 0.3344(3) 0.0495(18) Uani 1 1 d . A .
O8 O 0.8091(4) 0.0594(3) 0.3812(5) 0.088(2) Uani 0.532(6) 1 d PD A 1
O9 O 0.8485(2) 0.1476(4) 0.4061(4) 0.088(2) Uani 0.532(6) 1 d PD A 1
O10 O 0.8229(3) 0.1076(5) 0.3172(3) 0.088(2) Uani 0.532(6) 1 d PD A 1
O8A O 0.8256(4) 0.1278(6) 0.4194(3) 0.088(2) Uani 0.468(6) 1 d PD A 2
O9A O 0.8418(3) 0.1441(5) 0.3487(6) 0.088(2) Uani 0.468(6) 1 d PD A 2
O10A O 0.8052(4) 0.0567(3) 0.3475(6) 0.088(2) Uani 0.468(6) 1 d PD A 2
O11 O 0.62860(12) 0.17294(18) 0.4013(2) 0.0258(12) Uani 1 1 d . . .
O12 O 0.6671(2) 0.1742(5) 0.4997(4) 0.145(4) Uani 1 1 d . . .
O13 O 0.6152(2) 0.1012(3) 0.4538(3) 0.083(2) Uani 1 1 d . . .
O14 O 0.59880(19) 0.2042(3) 0.4558(3) 0.067(2) Uani 1 1 d . . .
O15 O 0.69923(16) 0.42034(19) 0.3377(3) 0.0552(19) Uani 1 1 d . B .
O16 O 0.7017(3) 0.4981(4) 0.4006(3) 0.088(2) Uani 0.565(5) 1 d PD B 3
O17 O 0.6981(3) 0.5246(4) 0.3164(3) 0.088(2) Uani 0.565(5) 1 d PD B 3
O18 O 0.75781(14) 0.4827(4) 0.3885(4) 0.088(2) Uani 0.565(5) 1 d PD B 3
O16A O 0.6819(3) 0.5210(4) 0.3509(6) 0.088(2) Uani 0.435(5) 1 d PD B 4
O17A O 0.7429(3) 0.5073(5) 0.3486(6) 0.088(2) Uani 0.435(5) 1 d PD B 4
O18A O 0.7336(3) 0.4603(5) 0.4175(3) 0.088(2) Uani 0.435(5) 1 d PD B 4
O19 O 0.41551(19) 0.1973(2) 0.4873(3) 0.069(2) Uani 1 1 d . . .
O20 O 0.4219(3) 0.3016(3) 0.5037(4) 0.132(4) Uani 1 1 d . . .
O21 O 0.46728(19) 0.2366(4) 0.5753(4) 0.105(3) Uani 1 1 d . . .
O22 O 0.3997(3) 0.2425(5) 0.5536(4) 0.134(4) Uani 1 1 d . . .
O23 O 0.7525(3) 0.3772(6) 0.4648(4) 0.178(5) Uani 1 1 d . . .
O24 O 0.34053(16) 0.3669(2) 0.3096(2) 0.0487(16) Uani 1 1 d . . .
H3W H 0.3391 0.3489 0.2818 0.073 Uiso 1 1 d R . .
H4W H 0.3314 0.4023 0.3000 0.073 Uiso 1 1 d R . .
O25 O 0.28993(12) 0.1951(2) 0.3052(2) 0.0337(13) Uani 1 1 d . . .
H5W H 0.2775 0.1617 0.2976 0.051 Uiso 1 1 d R . .
H6W H 0.2727 0.2233 0.2948 0.051 Uiso 1 1 d R . .
N1 N 0.77446(14) 0.2746(2) 0.3609(2) 0.0172(13) Uani 1 1 d . . .
N2 N 0.75769(14) 0.3305(2) 0.3589(2) 0.0168(13) Uani 1 1 d . . .
N3 N 0.81490(13) 0.3447(2) 0.3611(2) 0.0158(13) Uani 1 1 d . . .
N4 N 0.90235(14) 0.6317(2) 0.3928(2) 0.0163(13) Uani 1 1 d . . .
N5 N 0.86448(15) 0.6277(2) 0.3868(3) 0.0235(15) Uani 1 1 d . . .
N6 N 0.88379(14) 0.5381(2) 0.3799(2) 0.0185(14) Uani 1 1 d . . .
N7 N 1.01708(16) 0.3234(2) 0.5414(3) 0.0306(17) Uani 1 1 d . . .
N8 N 0.99896(17) 0.3457(3) 0.5703(3) 0.0401(18) Uani 1 1 d . . .
N9 N 0.96019(15) 0.3611(2) 0.4793(3) 0.0230(15) Uani 1 1 d . . .
N10 N 0.72432(15) 0.1279(2) 0.3806(2) 0.0189(14) Uani 1 1 d . . .
N11 N 0.69435(15) 0.1339(2) 0.3945(3) 0.0211(15) Uani 1 1 d . . .
N12 N 0.70612(14) 0.0390(2) 0.3922(3) 0.0216(15) Uani 1 1 d . . .
N13 N 0.82843(14) -0.1685(2) 0.4031(3) 0.0214(15) Uani 1 1 d . . .
N14 N 0.81254(14) -0.2236(2) 0.4036(3) 0.0211(15) Uani 1 1 d . . .
N15 N 0.77145(14) -0.1538(2) 0.4016(2) 0.0203(14) Uani 1 1 d . . .
N16 N 0.72153(19) -0.1243(3) 0.5962(3) 0.0397(18) Uani 1 1 d . . .
N17 N 0.68638(16) -0.1563(2) 0.5674(3) 0.0226(15) Uani 1 1 d . . .
N18 N 0.70150(15) -0.1233(2) 0.5064(3) 0.0196(14) Uani 1 1 d . . .
N19 N 0.64723(15) 0.2928(2) 0.3896(3) 0.0253(16) Uani 1 1 d . . .
N20 N 0.66296(14) 0.3435(2) 0.3809(2) 0.0173(13) Uani 1 1 d . . .
N21 N 0.61053(14) 0.3681(2) 0.3877(2) 0.0136(13) Uani 1 1 d . . .
N22 N 0.45172(14) 0.2896(2) 0.4038(3) 0.0315(17) Uani 1 1 d . . .
N23 N 0.43016(14) 0.3409(2) 0.3984(3) 0.0230(15) Uani 1 1 d . . .
N24 N 0.48389(14) 0.3649(2) 0.3937(3) 0.0220(15) Uani 1 1 d . . .
N26 N 0.60922(14) 0.5823(2) 0.5633(3) 0.0281(17) Uani 1 1 d D . .
N27 N 0.58773(14) 0.5115(2) 0.5016(3) 0.0219(15) Uani 1 1 d D . .
N25 N 0.6297(3) 0.5306(3) 0.5900(5) 0.034(3) Uani 0.50 1 d PD C 5
C37 C 0.6157(2) 0.4898(5) 0.5515(3) 0.034(3) Uani 0.50 1 d PD C 5
H37A H 0.6244 0.4486 0.5576 0.041 Uiso 0.50 1 d PR C 5
C38 C 0.5850(3) 0.5706(3) 0.5111(3) 0.034(3) Uani 0.50 1 d PD C 5
H38A H 0.5674 0.5990 0.4840 0.041 Uiso 0.50 1 d PR C 5
N25A N 0.6111(3) 0.5301(3) 0.5922(4) 0.038(3) Uani 0.50 1 d PD C 6
C37A C 0.5978(3) 0.4899(5) 0.5526(3) 0.038(3) Uani 0.50 1 d PD C 6
H37B H 0.5954 0.4481 0.5591 0.046 Uiso 0.50 1 d PR C 6
C38A C 0.5956(3) 0.5708(3) 0.5110(3) 0.038(3) Uani 0.50 1 d PD C 6
H38B H 0.5917 0.6000 0.4835 0.046 Uiso 0.50 1 d PR C 6
C1 C 0.80817(18) 0.2845(3) 0.3614(3) 0.0214(17) Uani 1 1 d . . .
H1 H 0.8257 0.2539 0.3618 0.026 Uiso 1 1 calc R . .
C2 C 0.78272(18) 0.3704(3) 0.3600(3) 0.0189(16) Uani 1 1 d . . .
H2 H 0.7788 0.4126 0.3599 0.023 Uiso 1 1 calc R . .
C3 C 0.91260(18) 0.5773(3) 0.3890(3) 0.0238(19) Uani 1 1 d . . .
H3 H 0.9378 0.5667 0.3923 0.029 Uiso 1 1 calc R . .
C4 C 0.85424(18) 0.5711(2) 0.3795(3) 0.0225(18) Uani 1 1 d . . .
H4 H 0.8295 0.5556 0.3747 0.027 Uiso 1 1 calc R . .
C5 C 0.99439(19) 0.3319(3) 0.4886(4) 0.030(2) Uani 1 1 d . . .
H5 H 1.0007 0.3198 0.4610 0.036 Uiso 1 1 calc R . .
C6 C 0.9651(2) 0.3682(3) 0.5305(4) 0.036(2) Uani 1 1 d . . .
H6 H 0.9458 0.3878 0.5372 0.043 Uiso 1 1 calc R . .
C7 C 0.85149(17) 0.3734(2) 0.3650(3) 0.0171(17) Uani 1 1 d . . .
C8 C 0.84771(17) 0.4418(2) 0.3687(3) 0.0193(17) Uani 1 1 d . . .
H8A H 0.8246 0.4570 0.3343 0.023 Uiso 1 1 calc R . .
H8B H 0.8432 0.4518 0.3999 0.023 Uiso 1 1 calc R . .
C9 C 0.88659(17) 0.4710(2) 0.3771(3) 0.0154(16) Uani 1 1 d . . .
C10 C 0.92197(17) 0.4497(2) 0.4296(3) 0.0189(17) Uani 1 1 d . . .
H10A H 0.9182 0.4605 0.4613 0.023 Uiso 1 1 calc R . .
H10B H 0.9468 0.4695 0.4346 0.023 Uiso 1 1 calc R . .
C11 C 0.92577(17) 0.3811(2) 0.4270(3) 0.0192(17) Uani 1 1 d . . .
C12 C 0.88776(16) 0.3510(2) 0.4202(3) 0.0155(16) Uani 1 1 d . . .
H12A H 0.8835 0.3616 0.4515 0.019 Uiso 1 1 calc R . .
H12B H 0.8903 0.3067 0.4194 0.019 Uiso 1 1 calc R . .
C13 C 0.8574(2) 0.3577(3) 0.3172(3) 0.0255(19) Uani 1 1 d . . .
H13A H 0.8344 0.3726 0.2826 0.031 Uiso 1 1 calc R . .
H13B H 0.8590 0.3135 0.3144 0.031 Uiso 1 1 calc R . .
C14 C 0.89667(17) 0.3871(3) 0.3259(3) 0.0189(16) Uani 1 1 d . . .
H14 H 0.9009 0.3763 0.2942 0.023 Uiso 1 1 calc R . .
C15 C 0.89281(19) 0.4556(3) 0.3277(3) 0.0249(19) Uani 1 1 d . . .
H15A H 0.8696 0.4701 0.2931 0.030 Uiso 1 1 calc R . .
H15B H 0.9175 0.4754 0.3321 0.030 Uiso 1 1 calc R . .
C16 C 0.93292(19) 0.3649(3) 0.3797(3) 0.0257(19) Uani 1 1 d . . .
H16A H 0.9359 0.3208 0.3782 0.031 Uiso 1 1 calc R . .
H16B H 0.9579 0.3842 0.3848 0.031 Uiso 1 1 calc R . .
C17 C 0.73097(17) 0.0715(2) 0.3808(3) 0.0172(16) Uani 1 1 d . . .
H17 H 0.7509 0.0547 0.3738 0.021 Uiso 1 1 calc R . .
C18 C 0.68419(19) 0.0800(3) 0.4013(3) 0.0214(18) Uani 1 1 d . . .
H18 H 0.6642 0.0710 0.4112 0.026 Uiso 1 1 calc R . .
C19 C 0.80492(17) -0.1271(2) 0.4041(3) 0.0196(17) Uani 1 1 d . . .
H19 H 0.8100 -0.0850 0.4063 0.023 Uiso 1 1 calc R . .
C20 C 0.77841(19) -0.2143(3) 0.4021(3) 0.0219(17) Uani 1 1 d . . .
H20 H 0.7609 -0.2450 0.4015 0.026 Uiso 1 1 calc R . .
C21 C 0.7287(3) -0.1060(4) 0.5562(4) 0.053(3) Uani 1 1 d . . .
H21 H 0.7516 -0.0826 0.5630 0.064 Uiso 1 1 calc R . .
C22 C 0.6747(2) -0.1555(3) 0.5150(4) 0.0270(19) Uani 1 1 d . . .
H22 H 0.6512 -0.1744 0.4871 0.032 Uiso 1 1 calc R . .
C23 C 0.70288(18) -0.0268(2) 0.3962(3) 0.0186(17) Uani 1 1 d . . .
C24 C 0.73931(17) -0.0563(2) 0.3958(3) 0.0169(16) Uani 1 1 d . . .
H24A H 0.7392 -0.0465 0.3610 0.020 Uiso 1 1 calc R . .
H24B H 0.7646 -0.0410 0.4269 0.020 Uiso 1 1 calc R . .
C25 C 0.73655(17) -0.1250(2) 0.4009(3) 0.0175(17) Uani 1 1 d . . .
C26 C 0.73688(18) -0.1398(2) 0.4549(3) 0.0183(17) Uani 1 1 d . . .
H26A H 0.7353 -0.1839 0.4585 0.022 Uiso 1 1 calc R . .
H26B H 0.7622 -0.1253 0.4866 0.022 Uiso 1 1 calc R . .
C27 C 0.70111(18) -0.1096(3) 0.4551(3) 0.0195(16) Uani 1 1 d . . .
C28 C 0.70287(18) -0.0411(2) 0.4488(3) 0.0155(16) Uani 1 1 d . . .
H28A H 0.6793 -0.0219 0.4485 0.019 Uiso 1 1 calc R . .
H28B H 0.7276 -0.0247 0.4804 0.019 Uiso 1 1 calc R . .
C29 C 0.66392(18) -0.0493(3) 0.3449(3) 0.0276(19) Uani 1 1 d . . .
H29A H 0.6650 -0.0408 0.3108 0.033 Uiso 1 1 calc R . .
H29B H 0.6400 -0.0291 0.3425 0.033 Uiso 1 1 calc R . .
C30 C 0.66185(18) -0.1188(3) 0.3527(3) 0.0227(18) Uani 1 1 d . . .
H30 H 0.6366 -0.1350 0.3211 0.027 Uiso 1 1 calc R . .
C31 C 0.69808(17) -0.1480(3) 0.3523(3) 0.0225(18) Uani 1 1 d . . .
H31A H 0.6966 -0.1923 0.3546 0.027 Uiso 1 1 calc R . .
H31B H 0.6979 -0.1381 0.3175 0.027 Uiso 1 1 calc R . .
C32 C 0.66186(19) -0.1329(3) 0.4059(3) 0.0228(18) Uani 1 1 d . . .
H32A H 0.6596 -0.1769 0.4093 0.027 Uiso 1 1 calc R . .
H32B H 0.6385 -0.1134 0.4057 0.027 Uiso 1 1 calc R . .
C33 C 0.61579(17) 0.3082(3) 0.3939(3) 0.0224(18) Uani 1 1 d . . .
H33 H 0.5992 0.2812 0.4004 0.027 Uiso 1 1 calc R . .
C34 C 0.64043(18) 0.3881(3) 0.3788(3) 0.0187(17) Uani 1 1 d . . .
H34 H 0.6443 0.4288 0.3720 0.022 Uiso 1 1 calc R . .
C35 C 0.48331(17) 0.3047(3) 0.4014(3) 0.027(2) Uani 1 1 d . . .
H35 H 0.5035 0.2775 0.4045 0.033 Uiso 1 1 calc R . .
C36 C 0.45012(19) 0.3854(3) 0.3928(3) 0.028(2) Uani 1 1 d . . .
H36 H 0.4421 0.4264 0.3886 0.033 Uiso 1 1 calc R . .
C39 C 0.57877(17) 0.4057(2) 0.3899(3) 0.0167(16) Uani 1 1 d . C .
C40 C 0.54641(16) 0.3645(2) 0.3888(3) 0.0163(16) Uani 1 1 d . . .
H40A H 0.5335 0.3413 0.3541 0.020 Uiso 1 1 calc R . .
H40B H 0.5586 0.3358 0.4200 0.020 Uiso 1 1 calc R . .
C41 C 0.51531(18) 0.4035(2) 0.3934(3) 0.0206(18) Uani 1 1 d . C .
C42 C 0.53548(18) 0.4380(3) 0.4472(3) 0.0217(18) Uani 1 1 d . . .
H42A H 0.5152 0.4624 0.4509 0.026 Uiso 1 1 calc R C .
H42B H 0.5477 0.4095 0.4784 0.026 Uiso 1 1 calc R . .
C43 C 0.56757(18) 0.4785(3) 0.4483(3) 0.0212(17) Uani 1 1 d . C .
C44 C 0.60009(18) 0.4398(3) 0.4451(3) 0.0256(19) Uani 1 1 d . . .
H44A H 0.6217 0.4656 0.4465 0.031 Uiso 1 1 calc R C .
H44B H 0.6121 0.4111 0.4762 0.031 Uiso 1 1 calc R . .
C45 C 0.56045(19) 0.4494(3) 0.3409(3) 0.0255(19) Uani 1 1 d . . .
H45A H 0.5817 0.4755 0.3416 0.031 Uiso 1 1 calc R C .
H45B H 0.5478 0.4266 0.3059 0.031 Uiso 1 1 calc R . .
C46 C 0.52879(18) 0.4879(3) 0.3453(3) 0.0246(19) Uani 1 1 d . C .
H46 H 0.5165 0.5170 0.3139 0.030 Uiso 1 1 calc R . .
C47 C 0.49599(18) 0.4468(3) 0.3448(3) 0.0261(19) Uani 1 1 d . . .
H47A H 0.4754 0.4714 0.3474 0.031 Uiso 1 1 calc R C .
H47B H 0.4826 0.4238 0.3099 0.031 Uiso 1 1 calc R . .
C48 C 0.54994(19) 0.5231(3) 0.4017(3) 0.0250(19) Uani 1 1 d . . .
H48A H 0.5715 0.5492 0.4031 0.030 Uiso 1 1 calc R C .
H48B H 0.5301 0.5489 0.4050 0.030 Uiso 1 1 calc R . .
O1W O 0.5925(2) 0.3802(3) 0.2441(3) 0.096(3) Uani 1 1 d . . .
O2W O 0.7914(2) -0.2122(3) 0.5816(4) 0.103(3) Uani 1 1 d . . .
O3W O 0.2498(2) 0.0890(4) 0.2808(4) 0.116(3) Uani 1 1 d . . .
O4W O 0.6403(3) 0.0803(3) 0.2621(4) 0.144(4) Uani 1 1 d . . .
O5W O 0.5358(3) 0.3160(3) 0.2520(4) 0.111(3) Uani 1 1 d . . .
O6W O 0.8121(2) -0.0201(3) 0.2846(4) 0.110(3) Uani 1 1 d . . .
O7W O 0.4191(3) 0.0744(3) 0.5165(4) 0.116(3) Uani 1 1 d . . .
O8W O 0.6554(3) -0.0002(4) 0.5229(5) 0.134(3) Uiso 1 1 d . . .
O9W O 0.2318(3) 0.2890(4) 0.2705(5) 0.143(3) Uiso 1 1 d . . .
O10W O 0.6713(3) 0.6373(4) 0.3266(5) 0.149(4) Uiso 1 1 d . . .
O11W O 0.4968(3) 0.0063(4) 0.5741(4) 0.133(3) Uiso 1 1 d . . .
O12W O 0.5386(3) 0.4635(5) 0.5762(5) 0.155(4) Uiso 1 1 d . . .
O13W O 0.2417(3) 0.4118(5) 0.2695(5) 0.169(4) Uiso 1 1 d . . .
O14W O 0.7034(3) 0.0235(4) 0.2540(5) 0.153(4) Uiso 1 1 d . . .
O15W O 0.3380(3) 0.3225(5) 0.5313(5) 0.170(4) Uiso 1 1 d . . .
O16W O 0.5578(4) 0.1939(6) 0.2804(7) 0.118(4) Uiso 0.65 1 d P . .
O17W O 0.5502(6) 0.2018(9) 0.2130(11) 0.098(7) Uiso 0.35 1 d P . .
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'
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
O7 Cu1 N1 91.5(2) . .
O7 Cu1 N10 91.5(2) . .
N1 Cu1 N10 169.2(2) . .
O7 Cu1 O1 178.89(17) . .
N1 Cu1 O1 87.43(18) . .
N10 Cu1 O1 89.59(18) . .
O7 Cu1 O3 90.1(2) . .
N1 Cu1 O3 98.3(2) . .
N10 Cu1 O3 92.0(2) . .
O1 Cu1 O3 90.17(16) . .
O11 Cu2 N19 91.93(18) . .
O11 Cu2 N11 88.87(18) . .
N19 Cu2 N11 178.8(3) . .
O11 Cu2 O1 171.8(2) . .
N19 Cu2 O1 89.54(17) . .
N11 Cu2 O1 89.54(17) . .
O11 Cu2 O4 96.98(18) . .
N19 Cu2 O4 90.6(2) . .
N11 Cu2 O4 90.2(2) . .
O1 Cu2 O4 91.06(17) . .
O15 Cu3 N2 91.8(2) . .
O15 Cu3 N20 90.9(2) . .
N2 Cu3 N20 173.3(2) . .
O15 Cu3 O1 179.7(2) . .
N2 Cu3 O1 87.85(17) . .
N20 Cu3 O1 89.47(17) . .
O15 Cu3 O5 90.9(2) . .
N2 Cu3 O5 98.8(2) . .
N20 Cu3 O5 87.3(2) . .
O1 Cu3 O5 89.02(16) . .
O15 Cu3 O23 89.7(4) . .
N2 Cu3 O23 88.4(3) . .
N20 Cu3 O23 85.4(3) . .
O1 Cu3 O23 90.4(3) . .
O5 Cu3 O23 172.7(2) . .
N7 Cu4 O2 177.6(3) 7_656 .
N7 Cu4 N4 92.1(2) 7_656 3_445
O2 Cu4 N4 88.98(17) . 3_445
N7 Cu4 N22 92.1(2) 7_656 .
O2 Cu4 N22 88.16(17) . .
N4 Cu4 N22 148.3(3) 3_445 .
N7 Cu4 O19 94.6(3) 7_656 .
O2 Cu4 O19 83.4(2) . .
N4 Cu4 O19 83.0(2) 3_445 .
N22 Cu4 O19 127.8(2) . .
N23 Cu5 O2 88.53(17) . .
N23 Cu5 N26 90.53(19) . 5_666
O2 Cu5 N26 166.6(2) . 5_666
N23 Cu5 N13 178.2(2) . 3_455
O2 Cu5 N13 89.64(17) . 3_455
N26 Cu5 N13 91.25(19) 5_666 3_455
N23 Cu5 O24 93.5(2) . .
O2 Cu5 O24 94.05(18) . .
N26 Cu5 O24 99.3(2) 5_666 .
N13 Cu5 O24 86.6(2) 3_455 .
N23 Cu5 O20 87.7(3) . .
O2 Cu5 O20 84.5(2) . .
N26 Cu5 O20 82.1(2) 5_666 .
N13 Cu5 O20 92.1(3) 3_455 .
O24 Cu5 O20 178.1(2) . .
N17 Cu6 O2 162.1(2) 5_656 .
N17 Cu6 N14 89.3(2) 5_656 3_455
O2 Cu6 N14 89.56(17) . 3_455
N17 Cu6 N5 92.4(2) 5_656 3_445
O2 Cu6 N5 88.91(18) . 3_445
N14 Cu6 N5 178.2(2) 3_455 3_445
N17 Cu6 O25 102.1(2) 5_656 .
O2 Cu6 O25 95.75(18) . .
N14 Cu6 O25 89.9(2) 3_455 .
N5 Cu6 O25 89.3(2) 3_445 .
O6 S1 O5 110.2(3) . .
O6 S1 O4 109.7(3) . .
O5 S1 O4 110.3(3) . .
O6 S1 O3 110.6(3) . .
O5 S1 O3 107.4(2) . .
O4 S1 O3 108.7(3) . .
O9A S2 O10A 111.3(4) . .
O9A S2 O8A 109.3(4) . .
O10A S2 O8A 109.1(4) . .
O9A S2 O7 113.3(6) . .
O10A S2 O7 110.3(6) . .
O8A S2 O7 103.1(6) . .
O7 S2 O9 120.7(5) . .
O7 S2 O8 113.9(5) . .
O9 S2 O8 105.5(4) . .
O7 S2 O10 106.5(5) . .
O9 S2 O10 104.4(4) . .
O8 S2 O10 104.2(4) . .
O12 S3 O13 111.9(6) . .
O12 S3 O14 109.2(5) . .
O13 S3 O14 110.1(4) . .
O12 S3 O11 109.0(5) . .
O13 S3 O11 108.3(4) . .
O14 S3 O11 108.3(3) . .
O15 S4 O17A 119.2(6) . .
O15 S4 O16A 114.1(6) . .
O17A S4 O16A 109.9(4) . .
O17A S4 O18A 108.4(4) . .
O16A S4 O18A 107.6(4) . .
O15 S4 O17 111.7(5) . .
O15 S4 O18 113.0(4) . .
O17 S4 O18 107.2(4) . .
O15 S4 O16 113.6(5) . .
O17 S4 O16 105.9(4) . .
O18 S4 O16 105.0(4) . .
O20 S5 O21 114.7(6) . .
O20 S5 O22 110.4(6) . .
O21 S5 O22 105.9(6) . .
O20 S5 O19 108.3(5) . .
O21 S5 O19 109.8(4) . .
O22 S5 O19 107.5(4) . .
Cu3 O1 Cu2 114.58(17) . .
Cu3 O1 Cu1 114.0(2) . .
Cu2 O1 Cu1 113.92(18) . .
Cu3 O1 H1W 104.2 . .
Cu2 O1 H1W 104.2 . .
Cu1 O1 H1W 104.2 . .
Cu4 O2 Cu5 111.38(18) . .
Cu4 O2 Cu6 109.32(18) . .
Cu5 O2 Cu6 117.67(18) . .
Cu4 O2 H2W 105.9 . .
Cu5 O2 H2W 105.9 . .
Cu6 O2 H2W 105.9 . .
S1 O3 Cu1 123.1(3) . .
S1 O4 Cu2 125.1(3) . .
S1 O5 Cu3 124.2(3) . .
S2 O7 Cu1 132.7(4) . .
S3 O11 Cu2 128.1(3) . .
S4 O15 Cu3 137.0(5) . .
S5 O19 Cu4 116.6(3) . .
S5 O20 Cu5 134.2(5) . .
Cu5 O24 H3W 125.9 . .
Cu5 O24 H4W 123.2 . .
H3W O24 H4W 108.5 . .
Cu6 O25 H5W 112.2 . .
Cu6 O25 H6W 113.5 . .
H5W O25 H6W 108.4 . .
C1 N1 N2 106.5(4) . .
C1 N1 Cu1 134.0(4) . .
N2 N1 Cu1 119.5(3) . .
C2 N2 N1 107.0(4) . .
C2 N2 Cu3 132.0(4) . .
N1 N2 Cu3 120.4(3) . .
C2 N3 C1 104.2(5) . .
C2 N3 C7 129.4(5) . .
C1 N3 C7 126.3(4) . .
C3 N4 N5 105.8(4) . .
C3 N4 Cu4 138.0(4) . 3
N5 N4 Cu4 114.7(3) . 3
C4 N5 N4 107.4(5) . .
C4 N5 Cu6 132.9(4) . 3
N4 N5 Cu6 119.5(3) . 3
C3 N6 C4 104.8(5) . .
C3 N6 C9 126.2(5) . .
C4 N6 C9 128.7(5) . .
C5 N7 N8 111.0(6) . .
C5 N7 Cu4 128.4(5) . 7_656
N8 N7 Cu4 120.5(6) . 7_656
C6 N8 N7 101.9(7) . .
C6 N9 C5 103.2(6) . .
C6 N9 C11 127.2(6) . .
C5 N9 C11 129.6(7) . .
C17 N10 N11 106.5(4) . .
C17 N10 Cu1 134.2(4) . .
N11 N10 Cu1 119.3(3) . .
C18 N11 N10 107.2(4) . .
C18 N11 Cu2 131.6(4) . .
N10 N11 Cu2 120.6(4) . .
C18 N12 C17 104.8(5) . .
C18 N12 C23 125.1(5) . .
C17 N12 C23 130.1(5) . .
C19 N13 N14 108.7(4) . .
C19 N13 Cu5 130.8(4) . 3_545
N14 N13 Cu5 120.5(3) . 3_545
C20 N14 N13 107.4(4) . .
C20 N14 Cu6 131.8(4) . 3_545
N13 N14 Cu6 120.2(3) . 3_545
C20 N15 C19 104.7(4) . .
C20 N15 C25 126.7(5) . .
C19 N15 C25 128.6(4) . .
C21 N16 N17 102.2(7) . .
C22 N17 N16 110.3(5) . .
C22 N17 Cu6 126.9(4) . 5_656
N16 N17 Cu6 122.6(5) . 5_656
C21 N18 C22 103.8(7) . .
C21 N18 C27 126.6(6) . .
C22 N18 C27 129.6(6) . .
C33 N19 N20 107.8(5) . .
C33 N19 Cu2 130.5(4) . .
N20 N19 Cu2 121.7(3) . .
C34 N20 N19 107.7(4) . .
C34 N20 Cu3 132.2(4) . .
N19 N20 Cu3 119.5(3) . .
C33 N21 C34 105.2(5) . .
C33 N21 C39 128.3(5) . .
C34 N21 C39 126.5(5) . .
C35 N22 N23 107.7(5) . .
C35 N22 Cu4 136.9(4) . .
N23 N22 Cu4 115.2(3) . .
C36 N23 N22 106.9(4) . .
C36 N23 Cu5 132.4(4) . .
N22 N23 Cu5 120.7(4) . .
C36 N24 C35 104.3(5) . .
C36 N24 C41 124.8(5) . .
C35 N24 C41 130.5(5) . .
C38 N26 N25 109.7(7) . .
C38A N26 N25A 111.2(7) . .
C38A N26 Cu5 127.1(4) . 5_666
C38 N26 Cu5 126.6(4) . 5_666
N25 N26 Cu5 123.4(6) . 5_666
N25A N26 Cu5 121.4(6) . 5_666
C38 N27 C37 104.0(8) . .
C38A N27 C37A 102.5(8) . .
C38A N27 C43 129.3(6) . .
C38 N27 C43 128.4(6) . .
C37 N27 C43 127.5(7) . .
C37A N27 C43 127.7(7) . .
C37 N25 N26 103.9(9) . .
N25 C37 N27 113.2(10) . .
N25 C37 H37A 123.4 . .
N27 C37 H37A 123.4 . .
N26 C38 H38A 125.6 . .
N27 C38 H38A 125.2 . .
C37A N25A N26 101.0(9) . .
N25A C37A N27 115.7(10) . .
N25A C37A H37B 122.2 . .
N27 C37A H37B 122.2 . .
N26 C38A N27 109.7(7) . .
N26 C38A H38B 125.5 . .
N27 C38A H38B 124.9 . .
N1 C1 N3 110.7(5) . .
N1 C1 H1 124.6 . .
N3 C1 H1 124.6 . .
N2 C2 N3 111.5(5) . .
N2 C2 H2 124.3 . .
N3 C2 H2 124.3 . .
N4 C3 N6 112.1(5) . .
N4 C3 H3 124.0 . .
N6 C3 H3 124.0 . .
N5 C4 N6 109.9(5) . .
N5 C4 H4 125.0 . .
N6 C4 H4 125.0 . .
N7 C5 N9 109.2(7) . .
N7 C5 H5 125.4 . .
N9 C5 H5 125.4 . .
N8 C6 N9 114.6(7) . .
N8 C6 H6 122.7 . .
N9 C6 H6 122.7 . .
N3 C7 C13 112.4(5) . .
N3 C7 C8 108.3(4) . .
C13 C7 C8 110.5(5) . .
N3 C7 C12 106.3(5) . .
C13 C7 C12 110.8(5) . .
C8 C7 C12 108.4(5) . .
C9 C8 C7 108.4(4) . .
C9 C8 H8A 110.0 . .
C7 C8 H8A 110.0 . .
C9 C8 H8B 110.0 . .
C7 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
C10 C9 N6 108.4(5) . .
C10 C9 C8 111.0(5) . .
N6 C9 C8 110.0(4) . .
C10 C9 C15 109.9(5) . .
N6 C9 C15 108.1(5) . .
C8 C9 C15 109.3(5) . .
C9 C10 C11 109.1(5) . .
C9 C10 H10A 109.9 . .
C11 C10 H10A 109.9 . .
C9 C10 H10B 109.9 . .
C11 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
N9 C11 C16 109.6(5) . .
N9 C11 C12 108.8(5) . .
C16 C11 C12 110.8(6) . .
N9 C11 C10 108.2(5) . .
C16 C11 C10 109.8(5) . .
C12 C11 C10 109.6(4) . .
C11 C12 C7 108.2(5) . .
C11 C12 H12A 110.1 . .
C7 C12 H12A 110.1 . .
C11 C12 H12B 110.1 . .
C7 C12 H12B 110.1 . .
H12A C12 H12B 108.4 . .
C7 C13 C14 108.7(6) . .
C7 C13 H13A 109.9 . .
C14 C13 H13A 109.9 . .
C7 C13 H13B 109.9 . .
C14 C13 H13B 109.9 . .
H13A C13 H13B 108.3 . .
C15 C14 C16 109.9(5) . .
C15 C14 C13 108.9(5) . .
C16 C14 C13 111.0(5) . .
C15 C14 H14 109.0 . .
C16 C14 H14 109.0 . .
C13 C14 H14 109.0 . .
C14 C15 C9 108.0(5) . .
C14 C15 H15A 110.1 . .
C9 C15 H15A 110.1 . .
C14 C15 H15B 110.1 . .
C9 C15 H15B 110.1 . .
H15A C15 H15B 108.4 . .
C11 C16 C14 108.2(5) . .
C11 C16 H16A 110.1 . .
C14 C16 H16A 110.1 . .
C11 C16 H16B 110.1 . .
C14 C16 H16B 110.1 . .
H16A C16 H16B 108.4 . .
N10 C17 N12 111.5(5) . .
N10 C17 H17 124.3 . .
N12 C17 H17 124.3 . .
N11 C18 N12 110.0(5) . .
N11 C18 H18 125.0 . .
N12 C18 H18 125.0 . .
N13 C19 N15 109.0(5) . .
N13 C19 H19 125.5 . .
N15 C19 H19 125.5 . .
N14 C20 N15 110.0(5) . .
N14 C20 H20 125.0 . .
N15 C20 H20 125.0 . .
N18 C21 N16 114.3(7) . .
N18 C21 H21 122.9 . .
N16 C21 H21 122.9 . .
N17 C22 N18 109.5(6) . .
N17 C22 H22 125.3 . .
N18 C22 H22 125.3 . .
N12 C23 C28 108.9(5) . .
N12 C23 C24 108.1(4) . .
C28 C23 C24 110.5(5) . .
N12 C23 C29 109.0(5) . .
C28 C23 C29 111.9(5) . .
C24 C23 C29 108.3(5) . .
C25 C24 C23 108.5(4) . .
C25 C24 H24A 110.0 . .
C23 C24 H24A 110.0 . .
C25 C24 H24B 110.0 . .
C23 C24 H24B 110.0 . .
H24A C24 H24B 108.4 . .
N15 C25 C31 109.8(5) . .
N15 C25 C26 108.8(5) . .
C31 C25 C26 110.0(5) . .
N15 C25 C24 109.3(4) . .
C31 C25 C24 109.4(5) . .
C26 C25 C24 109.5(5) . .
C27 C26 C25 109.4(5) . .
C27 C26 H26A 109.8 . .
C25 C26 H26A 109.8 . .
C27 C26 H26B 109.8 . .
C25 C26 H26B 109.8 . .
H26A C26 H26B 108.2 . .
N18 C27 C26 109.5(5) . .
N18 C27 C28 109.9(5) . .
C26 C27 C28 110.3(5) . .
N18 C27 C32 110.0(5) . .
C26 C27 C32 109.2(5) . .
C28 C27 C32 107.9(5) . .
C23 C28 C27 110.0(5) . .
C23 C28 H28A 109.7 . .
C27 C28 H28A 109.7 . .
C23 C28 H28B 109.7 . .
C27 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C23 C29 C30 106.3(5) . .
C23 C29 H29A 110.5 . .
C30 C29 H29A 110.5 . .
C23 C29 H29B 110.5 . .
C30 C29 H29B 110.5 . .
H29A C29 H29B 108.7 . .
C32 C30 C31 110.6(6) . .
C32 C30 C29 111.3(5) . .
C31 C30 C29 108.1(5) . .
C32 C30 H30 108.9 . .
C31 C30 H30 108.9 . .
C29 C30 H30 108.9 . .
C25 C31 C30 109.4(5) . .
C25 C31 H31A 109.8 . .
C30 C31 H31A 109.8 . .
C25 C31 H31B 109.8 . .
C30 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
C30 C32 C27 109.6(5) . .
C30 C32 H32A 109.7 . .
C27 C32 H32A 109.7 . .
C30 C32 H32B 109.7 . .
C27 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
N19 C33 N21 109.4(5) . .
N19 C33 H33 125.3 . .
N21 C33 H33 125.3 . .
N20 C34 N21 109.8(5) . .
N20 C34 H34 125.1 . .
N21 C34 H34 125.1 . .
N22 C35 N24 110.8(5) . .
N22 C35 H35 124.6 . .
N24 C35 H35 124.6 . .
N23 C36 N24 110.4(5) . .
N23 C36 H36 124.8 . .
N24 C36 H36 124.8 . .
N21 C39 C40 109.1(4) . .
N21 C39 C45 110.0(5) . .
C40 C39 C45 110.6(5) . .
N21 C39 C44 105.9(5) . .
C40 C39 C44 110.0(5) . .
C45 C39 C44 111.3(5) . .
C41 C40 C39 108.2(4) . .
C41 C40 H40A 110.1 . .
C39 C40 H40A 110.1 . .
C41 C40 H40B 110.1 . .
C39 C40 H40B 110.1 . .
H40A C40 H40B 108.4 . .
N24 C41 C42 108.0(5) . .
N24 C41 C47 109.3(5) . .
C42 C41 C47 110.4(5) . .
N24 C41 C40 109.7(4) . .
C42 C41 C40 109.4(5) . .
C47 C41 C40 110.0(6) . .
C43 C42 C41 109.7(5) . .
C43 C42 H42A 109.7 . .
C41 C42 H42A 109.7 . .
C43 C42 H42B 109.7 . .
C41 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
N27 C43 C48 109.3(5) . .
N27 C43 C42 109.4(5) . .
C48 C43 C42 111.1(5) . .
N27 C43 C44 107.1(5) . .
C48 C43 C44 110.4(6) . .
C42 C43 C44 109.3(5) . .
C39 C44 C43 106.6(5) . .
C39 C44 H44A 110.4 . .
C43 C44 H44A 110.4 . .
C39 C44 H44B 110.4 . .
C43 C44 H44B 110.4 . .
H44A C44 H44B 108.6 . .
C46 C45 C39 108.4(6) . .
C46 C45 H45A 110.0 . .
C39 C45 H45A 110.0 . .
C46 C45 H45B 110.0 . .
C39 C45 H45B 110.0 . .
H45A C45 H45B 108.4 . .
C45 C46 C47 109.5(5) . .
C45 C46 C48 108.5(5) . .
C47 C46 C48 108.7(6) . .
C45 C46 H46 110.0 . .
C47 C46 H46 110.0 . .
C48 C46 H46 110.0 . .
C41 C47 C46 109.2(5) . .
C41 C47 H47A 109.8 . .
C46 C47 H47A 109.8 . .
C41 C47 H47B 109.8 . .
C46 C47 H47B 109.8 . .
H47A C47 H47B 108.3 . .
C43 C48 C46 109.1(5) . .
C43 C48 H48A 109.9 . .
C46 C48 H48A 109.9 . .
C43 C48 H48B 109.9 . .
C46 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.939(4) .
Cu1 N1 1.976(4) .
Cu1 N10 1.994(5) .
Cu1 O1 2.011(4) .
Cu1 O3 2.282(5) .
Cu2 O11 1.953(4) .
Cu2 N19 1.966(5) .
Cu2 N11 1.968(5) .
Cu2 O1 1.999(4) .
Cu2 O4 2.204(5) .
Cu3 O15 1.963(5) .
Cu3 N2 1.980(4) .
Cu3 N20 1.987(5) .
Cu3 O1 1.999(4) .
Cu3 O5 2.304(5) .
Cu3 O23 2.595(11) .
Cu4 N7 1.956(5) 7_656
Cu4 O2 1.966(4) .
Cu4 N4 2.039(5) 3_445
Cu4 N22 2.039(5) .
Cu4 O19 2.224(7) .
Cu5 N23 1.969(5) .
Cu5 O2 1.970(4) .
Cu5 N26 1.980(5) 5_666
Cu5 N13 1.981(5) 3_455
Cu5 O24 2.325(6) .
Cu5 O20 2.625(10) .
Cu6 N17 1.966(5) 5_656
Cu6 O2 1.980(4) .
Cu6 N14 1.993(5) 3_455
Cu6 N5 2.006(5) 3_445
Cu6 O25 2.289(5) .
S1 O6 1.468(5) .
S1 O5 1.474(4) .
S1 O4 1.483(5) .
S1 O3 1.488(4) .
S2 O9A 1.442(4) .
S2 O10A 1.445(4) .
S2 O8A 1.457(5) .
S2 O7 1.460(5) .
S2 O9 1.477(4) .
S2 O8 1.483(5) .
S2 O10 1.493(4) .
S3 O12 1.441(8) .
S3 O13 1.441(6) .
S3 O14 1.464(5) .
S3 O11 1.497(5) .
S4 O15 1.417(5) .
S4 O17A 1.448(4) .
S4 O16A 1.457(4) .
S4 O18A 1.465(5) .
S4 O17 1.465(4) .
S4 O18 1.475(4) .
S4 O16 1.488(4) .
S5 O20 1.377(7) .
S5 O21 1.453(7) .
S5 O22 1.486(8) .
S5 O19 1.521(7) .
O1 H1W 1.0000 .
O2 H2W 1.0000 .
O24 H3W 0.8502 .
O24 H4W 0.8500 .
O25 H5W 0.8500 .
O25 H6W 0.8501 .
N1 C1 1.299(7) .
N1 N2 1.385(6) .
N2 C2 1.293(7) .
N3 C2 1.340(7) .
N3 C1 1.363(7) .
N3 C7 1.489(7) .
N4 C3 1.290(7) .
N4 N5 1.372(6) .
N4 Cu4 2.039(5) 3
N5 C4 1.302(7) .
N5 Cu6 2.006(5) 3
N6 C3 1.326(7) .
N6 C4 1.341(7) .
N6 C9 1.499(7) .
N7 C5 1.303(9) .
N7 N8 1.385(9) .
N7 Cu4 1.956(5) 7_656
N8 C6 1.319(9) .
N9 C6 1.352(10) .
N9 C5 1.362(8) .
N9 C11 1.473(9) .
N10 C17 1.277(7) .
N10 N11 1.382(6) .
N11 C18 1.302(7) .
N12 C18 1.342(7) .
N12 C17 1.348(7) .
N12 C23 1.477(7) .
N13 C19 1.295(7) .
N13 N14 1.370(6) .
N13 Cu5 1.981(5) 3_545
N14 C20 1.299(7) .
N14 Cu6 1.993(5) 3_545
N15 C20 1.369(7) .
N15 C19 1.378(7) .
N15 C25 1.468(7) .
N16 C21 1.337(10) .
N16 N17 1.376(7) .
N17 C22 1.301(9) .
N17 Cu6 1.966(5) 5_656
N18 C21 1.318(10) .
N18 C22 1.361(7) .
N18 C27 1.452(9) .
N19 C33 1.308(7) .
N19 N20 1.351(6) .
N20 C34 1.294(7) .
N21 C33 1.346(7) .
N21 C34 1.356(7) .
N21 C39 1.498(6) .
N22 C35 1.284(7) .
N22 N23 1.371(6) .
N23 C36 1.304(7) .
N24 C36 1.354(7) .
N24 C35 1.357(7) .
N24 C41 1.477(7) .
N26 C38A 1.308(5) .
N26 C38 1.312(5) .
N26 N25 1.382(5) .
N26 N25A 1.394(5) .
N26 Cu5 1.980(5) 5_666
N27 C38A 1.350(5) .
N27 C38 1.354(5) .
N27 C37 1.359(5) .
N27 C37A 1.365(5) .
N27 C43 1.487(8) .
N25 C37 1.304(5) .
C37 H37A 0.9600 .
C37 H37B 1.2898 .
C38 H38A 0.9600 .
C38 H38B 1.1313 .
N25A C37A 1.312(5) .
C37A H37B 0.9600 .
C38A H38B 0.9600 .
C1 H1 0.9500 .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C13 1.495(9) .
C7 C8 1.537(7) .
C7 C12 1.562(9) .
C8 C9 1.527(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.498(9) .
C9 C15 1.544(10) .
C10 C11 1.538(7) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C16 1.513(10) .
C11 C12 1.522(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.540(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.534(8) .
C14 C16 1.538(9) .
C14 H14 1.0000 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.497(9) .
C23 C24 1.542(8) .
C23 C29 1.555(9) .
C24 C25 1.542(7) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C31 1.516(9) .
C25 C26 1.534(9) .
C26 C27 1.523(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.539(8) .
C27 C32 1.541(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.567(8) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C32 1.514(10) .
C30 C31 1.532(8) .
C30 H30 1.0000 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 H36 0.9500 .
C39 C40 1.525(7) .
C39 C45 1.536(9) .
C39 C44 1.539(10) .
C40 C41 1.525(7) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.513(9) .
C41 C47 1.524(10) .
C42 C43 1.508(8) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C48 1.504(9) .
C43 C44 1.548(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.533(8) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.544(8) .
C46 C48 1.575(10) .
C46 H46 1.0000 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
O16W O17W 1.76(3) .
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
N2 Cu3 O1 Cu2 -163.8(3) . .
N20 Cu3 O1 Cu2 22.4(3) . .
O5 Cu3 O1 Cu2 -64.9(2) . .
O23 Cu3 O1 Cu2 107.8(3) . .
N2 Cu3 O1 Cu1 -30.0(2) . .
N20 Cu3 O1 Cu1 156.1(2) . .
O5 Cu3 O1 Cu1 68.8(2) . .
O23 Cu3 O1 Cu1 -118.4(3) . .
N19 Cu2 O1 Cu3 -21.0(3) . .
N11 Cu2 O1 Cu3 159.8(3) . .
O4 Cu2 O1 Cu3 69.6(2) . .
N19 Cu2 O1 Cu1 -154.8(3) . .
N11 Cu2 O1 Cu1 25.9(3) . .
O4 Cu2 O1 Cu1 -64.2(2) . .
N1 Cu1 O1 Cu3 32.1(2) . .
N10 Cu1 O1 Cu3 -158.3(2) . .
O3 Cu1 O1 Cu3 -66.3(2) . .
N1 Cu1 O1 Cu2 166.2(3) . .
N10 Cu1 O1 Cu2 -24.2(3) . .
O3 Cu1 O1 Cu2 67.8(2) . .
N4 Cu4 O2 Cu5 173.1(2) 3_445 .
N22 Cu4 O2 Cu5 -38.4(3) . .
O19 Cu4 O2 Cu5 90.0(2) . .
N4 Cu4 O2 Cu6 41.4(2) 3_445 .
N22 Cu4 O2 Cu6 -170.2(3) . .
O19 Cu4 O2 Cu6 -41.7(2) . .
N23 Cu5 O2 Cu4 37.0(3) . .
N26 Cu5 O2 Cu4 -49.1(8) 5_666 .
N13 Cu5 O2 Cu4 -143.0(3) 3_455 .
O24 Cu5 O2 Cu4 130.4(2) . .
O20 Cu5 O2 Cu4 -50.9(3) . .
N23 Cu5 O2 Cu6 164.3(3) . .
N26 Cu5 O2 Cu6 78.2(7) 5_666 .
N13 Cu5 O2 Cu6 -15.7(3) 3_455 .
O24 Cu5 O2 Cu6 -102.3(2) . .
O20 Cu5 O2 Cu6 76.4(3) . .
N17 Cu6 O2 Cu4 55.8(6) 5_656 .
N14 Cu6 O2 Cu4 142.3(3) 3_455 .
N5 Cu6 O2 Cu4 -38.7(3) 3_445 .
O25 Cu6 O2 Cu4 -127.9(2) . .
N17 Cu6 O2 Cu5 -72.5(6) 5_656 .
N14 Cu6 O2 Cu5 13.9(3) 3_455 .
N5 Cu6 O2 Cu5 -167.0(3) 3_445 .
O25 Cu6 O2 Cu5 103.8(2) . .
O6 S1 O3 Cu1 -175.7(3) . .
O5 S1 O3 Cu1 64.0(4) . .
O4 S1 O3 Cu1 -55.2(4) . .
O7 Cu1 O3 S1 175.9(3) . .
N1 Cu1 O3 S1 -92.6(3) . .
N10 Cu1 O3 S1 84.4(3) . .
O1 Cu1 O3 S1 -5.2(3) . .
O6 S1 O4 Cu2 -175.4(3) . .
O5 S1 O4 Cu2 -53.9(4) . .
O3 S1 O4 Cu2 63.6(4) . .
O11 Cu2 O4 S1 175.8(3) . .
N19 Cu2 O4 S1 83.8(3) . .
N11 Cu2 O4 S1 -95.3(3) . .
O1 Cu2 O4 S1 -5.8(3) . .
O6 S1 O5 Cu3 -179.8(3) . .
O4 S1 O5 Cu3 59.0(3) . .
O3 S1 O5 Cu3 -59.3(4) . .
O15 Cu3 O5 S1 177.0(3) . .
N2 Cu3 O5 S1 85.0(3) . .
N20 Cu3 O5 S1 -92.2(3) . .
O1 Cu3 O5 S1 -2.7(3) . .
O9A S2 O7 Cu1 -114.3(7) . .
O10A S2 O7 Cu1 120.1(6) . .
O8A S2 O7 Cu1 3.7(7) . .
O9 S2 O7 Cu1 -44.6(7) . .
O8 S2 O7 Cu1 82.5(6) . .
O10 S2 O7 Cu1 -163.2(5) . .
N1 Cu1 O7 S2 89.1(4) . .
N10 Cu1 O7 S2 -80.5(4) . .
O3 Cu1 O7 S2 -172.5(4) . .
O12 S3 O11 Cu2 -13.2(6) . .
O13 S3 O11 Cu2 -135.1(4) . .
O14 S3 O11 Cu2 105.5(4) . .
N19 Cu2 O11 S3 -84.4(4) . .
N11 Cu2 O11 S3 94.6(3) . .
O4 Cu2 O11 S3 -175.3(3) . .
O17A S4 O15 Cu3 103.2(7) . .
O16A S4 O15 Cu3 -124.2(7) . .
O18A S4 O15 Cu3 -11.8(7) . .
O17 S4 O15 Cu3 174.4(5) . .
O18 S4 O15 Cu3 53.5(7) . .
O16 S4 O15 Cu3 -66.0(6) . .
N2 Cu3 O15 S4 -81.8(5) . .
N20 Cu3 O15 S4 92.1(5) . .
O5 Cu3 O15 S4 179.4(5) . .
O23 Cu3 O15 S4 6.6(5) . .
O20 S5 O19 Cu4 34.4(6) . .
O21 S5 O19 Cu4 -91.5(5) . .
O22 S5 O19 Cu4 153.8(5) . .
N7 Cu4 O19 S5 90.8(4) 7_656 .
O2 Cu4 O19 S5 -87.9(4) . .
N4 Cu4 O19 S5 -177.7(4) 3_445 .
N22 Cu4 O19 S5 -5.4(5) . .
O21 S5 O20 Cu5 144.4(7) . .
O22 S5 O20 Cu5 -96.1(9) . .
O19 S5 O20 Cu5 21.4(10) . .
N23 Cu5 O20 S5 -105.7(9) . .
O2 Cu5 O20 S5 -16.9(9) . .
N26 Cu5 O20 S5 163.5(9) 5_666 .
N13 Cu5 O20 S5 72.5(9) 3_455 .
O7 Cu1 N1 C1 -23.2(7) . .
N10 Cu1 N1 C1 82.5(13) . .
O1 Cu1 N1 C1 156.6(7) . .
O3 Cu1 N1 C1 -113.6(7) . .
O7 Cu1 N1 N2 157.4(5) . .
N10 Cu1 N1 N2 -96.8(11) . .
O1 Cu1 N1 N2 -22.7(5) . .
O3 Cu1 N1 N2 67.1(5) . .
C1 N1 N2 C2 -1.9(7) . .
Cu1 N1 N2 C2 177.6(5) . .
C1 N1 N2 Cu3 -173.8(5) . .
Cu1 N1 N2 Cu3 5.7(6) . .
O15 Cu3 N2 C2 25.6(7) . .
O1 Cu3 N2 C2 -154.5(6) . .
O5 Cu3 N2 C2 116.8(6) . .
O23 Cu3 N2 C2 -64.0(7) . .
O15 Cu3 N2 N1 -164.8(5) . .
O1 Cu3 N2 N1 15.1(5) . .
O5 Cu3 N2 N1 -73.6(5) . .
O23 Cu3 N2 N1 105.5(5) . .
C3 N4 N5 C4 -0.2(8) . .
Cu4 N4 N5 C4 -168.6(5) 3 .
C3 N4 N5 Cu6 175.1(5) . 3
Cu4 N4 N5 Cu6 6.6(6) 3 3
C5 N7 N8 C6 -1.2(7) . .
Cu4 N7 N8 C6 177.5(4) 7_656 .
O7 Cu1 N10 C17 9.4(7) . .
N1 Cu1 N10 C17 -96.4(12) . .
O1 Cu1 N10 C17 -170.3(7) . .
O3 Cu1 N10 C17 99.6(7) . .
O7 Cu1 N10 N11 -168.3(5) . .
N1 Cu1 N10 N11 85.9(11) . .
O1 Cu1 N10 N11 12.1(5) . .
O3 Cu1 N10 N11 -78.1(5) . .
C17 N10 N11 C18 -1.3(7) . .
Cu1 N10 N11 C18 177.0(5) . .
C17 N10 N11 Cu2 -173.3(5) . .
Cu1 N10 N11 Cu2 4.9(7) . .
O11 Cu2 N11 C18 -0.8(7) . .
O1 Cu2 N11 C18 171.2(7) . .
O4 Cu2 N11 C18 -97.7(7) . .
O11 Cu2 N11 N10 169.1(5) . .
O1 Cu2 N11 N10 -19.0(5) . .
O4 Cu2 N11 N10 72.1(5) . .
C19 N13 N14 C20 3.2(8) . .
Cu5 N13 N14 C20 -176.8(5) 3_545 .
C19 N13 N14 Cu6 175.0(5) . 3_545
Cu5 N13 N14 Cu6 -5.0(7) 3_545 3_545
C21 N16 N17 C22 -0.5(8) . .
C21 N16 N17 Cu6 174.6(5) . 5_656
O11 Cu2 N19 C33 0.3(7) . .
O1 Cu2 N19 C33 -171.7(7) . .
O4 Cu2 N19 C33 97.3(7) . .
O11 Cu2 N19 N20 -177.3(5) . .
O1 Cu2 N19 N20 10.8(5) . .
O4 Cu2 N19 N20 -80.3(5) . .
C33 N19 N20 C34 -1.6(8) . .
Cu2 N19 N20 C34 176.5(5) . .
C33 N19 N20 Cu3 -174.3(5) . .
Cu2 N19 N20 Cu3 3.8(7) . .
O15 Cu3 N20 C34 -6.6(6) . .
O1 Cu3 N20 C34 173.5(6) . .
O5 Cu3 N20 C34 -97.5(6) . .
O23 Cu3 N20 C34 83.0(7) . .
O15 Cu3 N20 N19 163.9(5) . .
O1 Cu3 N20 N19 -16.0(5) . .
O5 Cu3 N20 N19 73.1(5) . .
O23 Cu3 N20 N19 -106.4(6) . .
N7 Cu4 N22 C35 21.2(8) 7_656 .
O2 Cu4 N22 C35 -161.1(8) . .
N4 Cu4 N22 C35 -76.1(9) 3_445 .
O19 Cu4 N22 C35 118.7(8) . .
N7 Cu4 N22 N23 -151.9(5) 7_656 .
O2 Cu4 N22 N23 25.7(5) . .
N4 Cu4 N22 N23 110.8(5) 3_445 .
O19 Cu4 N22 N23 -54.5(6) . .
C35 N22 N23 C36 0.2(8) . .
Cu4 N22 N23 C36 175.2(5) . .
C35 N22 N23 Cu5 -179.1(5) . .
Cu4 N22 N23 Cu5 -4.0(7) . .
O2 Cu5 N23 C36 161.0(7) . .
N26 Cu5 N23 C36 -32.4(7) 5_666 .
O24 Cu5 N23 C36 67.0(7) . .
O20 Cu5 N23 C36 -114.5(7) . .
O2 Cu5 N23 N22 -20.0(5) . .
N26 Cu5 N23 N22 146.6(5) 5_666 .
O24 Cu5 N23 N22 -114.0(5) . .
O20 Cu5 N23 N22 64.6(5) . .
C38A N26 N25 C37 -18.8(5) . .
C38 N26 N25 C37 -1.0(5) . .
Cu5 N26 N25 C37 -174.9(4) 5_666 .
N26 N25 C37 N27 0.3(3) . .
C38A N27 C37 N25 17.3(5) . .
C38 N27 C37 N25 0.4(3) . .
C37A N27 C37 N25 -81.9(16) . .
C43 N27 C37 N25 176.0(5) . .
C38A N26 C38 N27 76.8(12) . .
N25 N26 C38 N27 1.3(6) . .
N25A N26 C38 N27 -31.2(7) . .
Cu5 N26 C38 N27 175.0(4) 5_666 .
C38A N27 C38 N26 -76.6(12) . .
C37 N27 C38 N26 -1.0(5) . .
C37A N27 C38 N26 28.7(7) . .
C43 N27 C38 N26 -176.5(6) . .
C38A N26 N25A C37A 0.2(5) . .
C38 N26 N25A C37A 18.3(5) . .
N25 N26 N25A C37A -82.5(14) . .
Cu5 N26 N25A C37A 173.8(4) 5_666 .
N26 N25A C37A N27 0.0(3) . .
C38A N27 C37A N25A -0.1(3) . .
C38 N27 C37A N25A -17.2(5) . .
C37 N27 C37A N25A 86.4(16) . .
C43 N27 C37A N25A -172.2(5) . .
C38 N26 C38A N27 -78.2(12) . .
N25 N26 C38A N27 31.5(7) . .
N25A N26 C38A N27 -0.3(6) . .
Cu5 N26 C38A N27 -173.5(4) 5_666 .
C38 N27 C38A N26 78.0(12) . .
C37 N27 C38A N26 -29.8(7) . .
C37A N27 C38A N26 0.2(5) . .
C43 N27 C38A N26 172.1(5) . .
N2 N1 C1 N3 1.5(7) . .
Cu1 N1 C1 N3 -177.9(5) . .
C2 N3 C1 N1 -0.6(7) . .
C7 N3 C1 N1 175.9(6) . .
N1 N2 C2 N3 1.6(8) . .
Cu3 N2 C2 N3 172.2(5) . .
C1 N3 C2 N2 -0.7(8) . .
C7 N3 C2 N2 -177.0(6) . .
N5 N4 C3 N6 1.1(8) . .
Cu4 N4 C3 N6 165.3(5) 3 .
C4 N6 C3 N4 -1.6(8) . .
C9 N6 C3 N4 -175.5(6) . .
N4 N5 C4 N6 -0.8(8) . .
Cu6 N5 C4 N6 -175.2(5) 3 .
C3 N6 C4 N5 1.4(8) . .
C9 N6 C4 N5 175.1(6) . .
N8 N7 C5 N9 0.9(7) . .
Cu4 N7 C5 N9 -177.7(4) 7_656 .
C6 N9 C5 N7 -0.2(7) . .
C11 N9 C5 N7 179.3(5) . .
N7 N8 C6 N9 1.1(7) . .
C5 N9 C6 N8 -0.6(7) . .
C11 N9 C6 N8 179.9(5) . .
C2 N3 C7 C13 -121.4(7) . .
C1 N3 C7 C13 63.0(8) . .
C2 N3 C7 C8 0.9(9) . .
C1 N3 C7 C8 -174.7(6) . .
C2 N3 C7 C12 117.2(7) . .
C1 N3 C7 C12 -58.4(8) . .
N3 C7 C8 C9 175.7(6) . .
C13 C7 C8 C9 -60.9(7) . .
C12 C7 C8 C9 60.7(7) . .
C3 N6 C9 C10 55.6(8) . .
C4 N6 C9 C10 -116.8(7) . .
C3 N6 C9 C8 177.2(7) . .
C4 N6 C9 C8 4.8(10) . .
C3 N6 C9 C15 -63.5(8) . .
C4 N6 C9 C15 124.1(7) . .
C7 C8 C9 C10 -61.1(7) . .
C7 C8 C9 N6 178.9(5) . .
C7 C8 C9 C15 60.4(7) . .
N6 C9 C10 C11 -178.9(4) . .
C8 C9 C10 C11 60.2(6) . .
C15 C9 C10 C11 -60.9(6) . .
C6 N9 C11 C16 179.0(6) . .
C5 N9 C11 C16 -0.4(8) . .
C6 N9 C11 C12 -59.7(8) . .
C5 N9 C11 C12 120.9(6) . .
C6 N9 C11 C10 59.3(7) . .
C5 N9 C11 C10 -120.1(6) . .
C9 C10 C11 N9 -178.9(5) . .
C9 C10 C11 C16 61.5(6) . .
C9 C10 C11 C12 -60.4(7) . .
N9 C11 C12 C7 179.2(5) . .
C16 C11 C12 C7 -60.2(6) . .
C10 C11 C12 C7 61.1(7) . .
N3 C7 C12 C11 -177.9(5) . .
C13 C7 C12 C11 59.7(6) . .
C8 C7 C12 C11 -61.7(6) . .
N3 C7 C13 C14 -177.7(5) . .
C8 C7 C13 C14 61.3(7) . .
C12 C7 C13 C14 -58.9(6) . .
C7 C13 C14 C15 -61.8(7) . .
C7 C13 C14 C16 59.3(7) . .
C16 C14 C15 C9 -60.2(6) . .
C13 C14 C15 C9 61.6(7) . .
C10 C9 C15 C14 60.5(6) . .
N6 C9 C15 C14 178.7(4) . .
C8 C9 C15 C14 -61.6(6) . .
N9 C11 C16 C14 -179.4(4) . .
C12 C11 C16 C14 60.5(6) . .
C10 C11 C16 C14 -60.7(6) . .
C15 C14 C16 C11 61.0(6) . .
C13 C14 C16 C11 -59.5(6) . .
N11 N10 C17 N12 2.2(8) . .
Cu1 N10 C17 N12 -175.6(5) . .
C18 N12 C17 N10 -2.3(8) . .
C23 N12 C17 N10 179.4(6) . .
N10 N11 C18 N12 -0.2(8) . .
Cu2 N11 C18 N12 170.7(5) . .
C17 N12 C18 N11 1.5(8) . .
C23 N12 C18 N11 179.8(6) . .
N14 N13 C19 N15 -4.0(8) . .
Cu5 N13 C19 N15 176.0(5) 3_545 .
C20 N15 C19 N13 3.3(8) . .
C25 N15 C19 N13 -179.2(7) . .
N13 N14 C20 N15 -1.0(8) . .
Cu6 N14 C20 N15 -171.5(5) 3_545 .
C19 N15 C20 N14 -1.4(8) . .
C25 N15 C20 N14 -178.9(6) . .
C22 N18 C21 N16 -0.3(9) . .
C27 N18 C21 N16 179.1(6) . .
N17 N16 C21 N18 0.5(9) . .
N16 N17 C22 N18 0.3(7) . .
Cu6 N17 C22 N18 -174.5(4) 5_656 .
C21 N18 C22 N17 0.0(7) . .
C27 N18 C22 N17 -179.4(5) . .
C18 N12 C23 C28 -47.2(8) . .
C17 N12 C23 C28 130.7(7) . .
C18 N12 C23 C24 -167.3(6) . .
C17 N12 C23 C24 10.6(10) . .
C18 N12 C23 C29 75.1(8) . .
C17 N12 C23 C29 -107.0(8) . .
N12 C23 C24 C25 179.1(5) . .
C28 C23 C24 C25 60.1(7) . .
C29 C23 C24 C25 -62.8(7) . .
C20 N15 C25 C31 -55.6(9) . .
C19 N15 C25 C31 127.4(7) . .
C20 N15 C25 C26 64.9(8) . .
C19 N15 C25 C26 -112.1(7) . .
C20 N15 C25 C24 -175.6(6) . .
C19 N15 C25 C24 7.5(9) . .
C23 C24 C25 N15 -179.0(6) . .
C23 C24 C25 C31 60.8(7) . .
C23 C24 C25 C26 -59.8(7) . .
N15 C25 C26 C27 179.3(4) . .
C31 C25 C26 C27 -60.4(6) . .
C24 C25 C26 C27 59.9(6) . .
C21 N18 C27 C26 65.7(8) . .
C22 N18 C27 C26 -115.0(6) . .
C21 N18 C27 C28 -55.6(8) . .
C22 N18 C27 C28 123.7(6) . .
C21 N18 C27 C32 -174.3(6) . .
C22 N18 C27 C32 5.0(8) . .
C25 C26 C27 N18 -179.7(5) . .
C25 C26 C27 C28 -58.6(7) . .
C25 C26 C27 C32 59.8(6) . .
N12 C23 C28 C27 -177.9(4) . .
C24 C23 C28 C27 -59.3(6) . .
C29 C23 C28 C27 61.5(6) . .
N18 C27 C28 C23 179.5(5) . .
C26 C27 C28 C23 58.7(7) . .
C32 C27 C28 C23 -60.6(6) . .
N12 C23 C29 C30 -178.5(5) . .
C28 C23 C29 C30 -58.0(6) . .
C24 C23 C29 C30 64.0(7) . .
C23 C29 C30 C32 57.8(7) . .
C23 C29 C30 C31 -63.8(7) . .
N15 C25 C31 C30 178.8(5) . .
C26 C25 C31 C30 59.0(6) . .
C24 C25 C31 C30 -61.4(7) . .
C32 C30 C31 C25 -58.8(7) . .
C29 C30 C31 C25 63.2(7) . .
C31 C30 C32 C27 58.9(6) . .
C29 C30 C32 C27 -61.2(6) . .
N18 C27 C32 C30 -179.6(4) . .
C26 C27 C32 C30 -59.4(6) . .
C28 C27 C32 C30 60.5(6) . .
N20 N19 C33 N21 0.6(8) . .
Cu2 N19 C33 N21 -177.3(5) . .
C34 N21 C33 N19 0.6(8) . .
C39 N21 C33 N19 -179.5(6) . .
N19 N20 C34 N21 2.0(8) . .
Cu3 N20 C34 N21 173.4(5) . .
C33 N21 C34 N20 -1.6(8) . .
C39 N21 C34 N20 178.4(6) . .
N23 N22 C35 N24 -0.9(8) . .
Cu4 N22 C35 N24 -174.4(6) . .
C36 N24 C35 N22 1.2(9) . .
C41 N24 C35 N22 173.7(7) . .
N22 N23 C36 N24 0.6(8) . .
Cu5 N23 C36 N24 179.7(5) . .
C35 N24 C36 N23 -1.1(8) . .
C41 N24 C36 N23 -174.2(6) . .
C33 N21 C39 C40 -11.6(9) . .
C34 N21 C39 C40 168.3(6) . .
C33 N21 C39 C45 -133.0(7) . .
C34 N21 C39 C45 46.9(8) . .
C33 N21 C39 C44 106.7(7) . .
C34 N21 C39 C44 -73.4(8) . .
N21 C39 C40 C41 177.8(6) . .
C45 C39 C40 C41 -61.2(7) . .
C44 C39 C40 C41 62.1(7) . .
C36 N24 C41 C42 66.6(8) . .
C35 N24 C41 C42 -104.6(8) . .
C36 N24 C41 C47 -53.7(9) . .
C35 N24 C41 C47 135.2(7) . .
C36 N24 C41 C40 -174.3(7) . .
C35 N24 C41 C40 14.5(10) . .
C39 C40 C41 N24 -178.8(6) . .
C39 C40 C41 C42 -60.5(7) . .
C39 C40 C41 C47 60.9(7) . .
N24 C41 C42 C43 -179.4(5) . .
C47 C41 C42 C43 -59.9(6) . .
C40 C41 C42 C43 61.3(7) . .
C38A N27 C43 C48 -9.0(8) . .
C38 N27 C43 C48 13.2(8) . .
C37 N27 C43 C48 -161.3(6) . .
C37A N27 C43 C48 161.0(6) . .
C38A N27 C43 C42 -130.9(7) . .
C38 N27 C43 C42 -108.7(7) . .
C37 N27 C43 C42 76.8(7) . .
C37A N27 C43 C42 39.1(8) . .
C38A N27 C43 C44 110.7(7) . .
C38 N27 C43 C44 132.9(6) . .
C37 N27 C43 C44 -41.6(8) . .
C37A N27 C43 C44 -79.3(7) . .
C41 C42 C43 N27 -179.0(5) . .
C41 C42 C43 C48 60.2(7) . .
C41 C42 C43 C44 -62.0(7) . .
N21 C39 C44 C43 -179.5(5) . .
C40 C39 C44 C43 -61.9(6) . .
C45 C39 C44 C43 61.0(6) . .
N27 C43 C44 C39 179.7(5) . .
C48 C43 C44 C39 -61.3(6) . .
C42 C43 C44 C39 61.3(7) . .
N21 C39 C45 C46 -178.8(5) . .
C40 C39 C45 C46 60.7(7) . .
C44 C39 C45 C46 -61.8(6) . .
C39 C45 C46 C47 -59.2(7) . .
C39 C45 C46 C48 59.3(6) . .
N24 C41 C47 C46 178.8(5) . .
C42 C41 C47 C46 60.1(6) . .
C40 C41 C47 C46 -60.7(7) . .
C45 C46 C47 C41 59.8(8) . .
C48 C46 C47 C41 -58.6(6) . .
N27 C43 C48 C46 179.8(4) . .
C42 C43 C48 C46 -59.4(6) . .
C44 C43 C48 C46 62.1(6) . .
C45 C46 C48 C43 -60.6(6) . .
C47 C46 C48 C43 58.4(6) . .
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 0.287 0.250 812 212 ' '
2 0.500 0.787 0.250 812 212 ' '
3 0.000 0.713 0.750 813 213 ' '
4 0.500 0.213 0.750 813 213 ' '
