#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:04:42 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233001 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/84/4348489.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_4348489
loop_
_publ_author_name
'Pérez-Aguirre, Rubén'
'Beobide, Garikoitz'
'Castillo, Oscar'
'de Pedro, Imanol'
'Luque, Antonio'
'Pérez-Yáñez, Sonia'
'Rodríguez Fernández, Jesús'
'Román, Pascual'
_publ_contact_author
;
 Oscar Castillo. Departamento de Quimica Inorganica. 
 Facultad de Ciencia y Tecnologia
 Universidad del Pais Vasco,  Apdo. 644, E-48080 Bilbao, Spain
;
_publ_section_title
;
 3D Magnetically Ordered Open Supramolecular Architectures Based on
 Ferrimagnetic Cu/Adenine/Hydroxide Heptameric Wheels.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7755
_journal_page_last               7763
_journal_paper_doi               10.1021/acs.inorgchem.6b01231
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
;
(C30 H42 Cu7 N30 O12), 2(O4 S), 2(C6 H16 N), n(H2O)
;
_chemical_formula_sum            'C42 H74 Cu7 N32 O20 S2'
_chemical_formula_weight         1856.19
_chemical_name_systematic
; 
hexakis(mu-adeninato)hexa(mu3-hidroxido)hexa(mu-aqua)heptacopper(II)
sulfate - triethylammonium sulphate (1/1)n-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 101.102(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5705(6)
_cell_length_b                   22.3823(10)
_cell_length_c                   27.2969(9)
_cell_measurement_reflns_used    63777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.464
_cell_measurement_theta_min      2.573
_cell_measurement_wavelength     1.54184
_cell_volume                     9335.0(6)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16386
_diffrn_reflns_theta_full        66.46
_diffrn_reflns_theta_max         66.464
_diffrn_reflns_theta_min         3.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++)
(compiled Jun  6 2003,13:53:32)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3260
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.519
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8210
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.518
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3766
_refine_ls_wR_factor_ref         0.4025
_reflns_number_gt                5128
_reflns_number_total             8210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01231_si_002.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348489
_platon_squeeze_void_probe_radius 1.20
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 1.0000 0.0000 0.5000 0.0437(5) Uani 1 2 d S . .
Cu2 Cu 1.00319(10) 0.00057(7) 0.38876(4) 0.0589(5) Uani 1 1 d . . .
Cu3 Cu 0.83524(9) 0.04574(7) 0.42440(5) 0.0604(5) Uani 1 1 d . . .
Cu4 Cu 0.83289(9) 0.04743(6) 0.53716(5) 0.0584(4) Uani 1 1 d . . .
O1 O 1.0770(4) 0.0190(2) 0.4525(2) 0.0463(12) Uani 1 1 d . . .
H1 H 1.1041 0.0518 0.4553 0.069 Uiso 1 1 d . . .
O2 O 0.9249(4) -0.0190(2) 0.4350(2) 0.0460(12) Uani 1 1 d . . .
H2 H 0.8972 -0.0489 0.4316 0.069 Uiso 1 1 d . . .
O3 O 0.9062(3) 0.0696(2) 0.4893(2) 0.0438(12) Uani 1 1 d . . .
H3 H 0.9153 0.1041 0.4902 0.066 Uiso 1 1 d . . .
N11 N 0.6663(11) -0.0197(8) 0.2963(6) 0.139(7) Uani 1 1 d . . .
C12 C 0.6974(8) 0.0090(8) 0.3384(5) 0.092(4) Uani 1 1 d . . .
H12 H 0.6579 0.0265 0.3557 0.111 Uiso 1 1 calc R . .
N13 N 0.7803(6) 0.0137(6) 0.3565(4) 0.090(3) Uani 1 1 d . . .
C14 C 0.8288(10) -0.0161(6) 0.3254(3) 0.081(4) Uani 1 1 d . A .
C15A C 0.8008(19) -0.0488(12) 0.2837(10) 0.073(6) Uiso 0.50 1 d P A 1
C16A C 0.710(2) -0.0486(16) 0.2650(13) 0.100(8) Uiso 0.50 1 d P A 1
N16A N 0.6629(17) -0.0730(11) 0.2257(9) 0.096(6) Uiso 0.50 1 d P A 1
H16A H 0.6068 -0.0703 0.2207 0.116 Uiso 0.50 1 calc PR A 1
H16B H 0.6875 -0.0919 0.2047 0.116 Uiso 0.50 1 calc PR A 1
C15B C 0.764(2) -0.0382(13) 0.2857(11) 0.082(7) Uiso 0.50 1 d P A 2
C16B C 0.787(3) -0.0688(17) 0.2531(14) 0.103(9) Uiso 0.50 1 d P A 2
N16B N 0.723(3) -0.093(2) 0.2178(16) 0.170(15) Uiso 0.50 1 d P A 2
H16C H 0.7368 -0.1152 0.1949 0.204 Uiso 0.50 1 calc PR A 2
H16D H 0.6689 -0.0854 0.2181 0.204 Uiso 0.50 1 calc PR A 2
N17 N 0.8587(13) -0.0739(7) 0.2576(5) 0.121(5) Uani 1 1 d . . .
C18 C 0.9297(9) -0.0586(6) 0.2928(5) 0.088(3) Uiso 1 1 d . A .
H18 H 0.9852 -0.0727 0.2911 0.106 Uiso 0.50 1 calc PR B 1
N19 N 0.9171(7) -0.0223(5) 0.3303(3) 0.075(2) Uani 1 1 d . . .
N21 N 0.6651(8) 0.1945(5) 0.5336(5) 0.099(3) Uani 1 1 d . . .
C22 C 0.7115(9) 0.1485(6) 0.5443(6) 0.092(4) Uani 1 1 d . . .
H22 H 0.7221 0.1372 0.5777 0.111 Uiso 1 1 calc R . .
N23 N 0.7465(5) 0.1145(4) 0.5144(4) 0.072(2) Uani 1 1 d . . .
C24 C 0.7315(6) 0.1340(4) 0.4657(4) 0.065(2) Uani 1 1 d . A .
C25 C 0.6772(11) 0.1865(8) 0.4525(7) 0.108(5) Uani 1 1 d . . .
C26 C 0.6425(14) 0.2170(8) 0.4834(12) 0.151(9) Uani 1 1 d U . .
N26 N 0.5955(11) 0.2668(7) 0.4699(10) 0.192(10) Uani 1 1 d U . .
H26A H 0.5878 0.2793 0.4395 0.230 Uiso 1 1 calc R . .
H26B H 0.5731 0.2862 0.4916 0.230 Uiso 1 1 calc R . .
N27 N 0.6710(9) 0.1987(6) 0.3982(6) 0.114(4) Uani 1 1 d . . .
C28 C 0.7188(9) 0.1492(7) 0.3864(5) 0.099(4) Uani 1 1 d . A .
H28 H 0.7260 0.1418 0.3539 0.119 Uiso 1 1 calc R . .
N29 N 0.7537(6) 0.1132(4) 0.4245(4) 0.074(2) Uani 1 1 d . . .
N31 N 1.1415(8) 0.0771(5) 0.2865(3) 0.082(3) Uani 1 1 d . . .
C32 C 1.0813(10) 0.0547(6) 0.3100(4) 0.088(4) Uani 1 1 d . A .
H32 H 1.0231 0.0629 0.2962 0.106 Uiso 1 1 calc R . .
N33 N 1.0960(8) 0.0220(4) 0.3506(3) 0.077(3) Uani 1 1 d . . .
C34 C 1.1828(9) 0.0141(6) 0.3682(5) 0.081(4) Uani 1 1 d . A .
C35 C 1.2520(13) 0.0375(7) 0.3453(5) 0.105(5) Uani 1 1 d . . .
C36 C 1.2297(12) 0.0672(7) 0.3029(5) 0.103(5) Uani 1 1 d . A .
N36 N 1.2890(10) 0.0945(6) 0.2805(4) 0.119(5) Uani 1 1 d . . .
H36A H 1.3436 0.0930 0.2939 0.143 Uiso 1 1 calc R A .
H36B H 1.2721 0.1134 0.2529 0.143 Uiso 1 1 calc R . .
N37 N 1.3320(7) 0.0218(6) 0.3726(4) 0.090(3) Uani 1 1 d . A .
C38 C 1.3101(8) -0.0110(7) 0.4099(5) 0.087(4) Uani 1 1 d . . .
H38 H 1.3526 -0.0288 0.4341 0.105 Uiso 1 1 calc R A .
N39 N 1.2245(7) -0.0170(5) 0.4106(3) 0.080(3) Uani 1 1 d . . .
O1W O 0.9448(5) 0.1003(4) 0.3879(3) 0.078(2) Uani 1 1 d . . .
H1W1 H 0.9277 0.1227 0.3622 0.117 Uiso 1 1 d . . .
H1W2 H 0.9678 0.1234 0.4116 0.117 Uiso 1 1 d . . .
O2W O 0.7464(5) -0.0168(4) 0.4699(3) 0.078(2) Uani 1 1 d . . .
H2W1 H 0.6920 -0.0234 0.4582 0.117 Uiso 1 1 d . . .
H2W2 H 0.7701 -0.0507 0.4775 0.117 Uiso 1 1 d . . .
O3W O 0.9426(6) 0.1050(4) 0.5992(3) 0.080(2) Uani 1 1 d . . .
H3W1 H 0.9764 0.1163 0.5797 0.120 Uiso 1 1 d . . .
H3W2 H 0.9473 0.1317 0.6224 0.120 Uiso 1 1 d . . .
S1 S 1.1020(3) 0.16527(17) 0.50835(16) 0.0974(10) Uani 1 1 d . . .
O11 O 1.0840(7) 0.1406(5) 0.5557(4) 0.104(3) Uani 1 1 d . . .
O12 O 1.1424(9) 0.2214(5) 0.5182(4) 0.124(4) Uani 1 1 d . . .
O13 O 1.1610(7) 0.1224(4) 0.4877(4) 0.104(3) Uani 1 1 d . . .
O14 O 1.0183(8) 0.1713(5) 0.4701(5) 0.124(4) Uani 1 1 d . . .
N41 N 1.2249(11) 0.2330(8) 0.6222(10) 0.230(12) Uiso 1 1 d D . .
H41 H 1.2001 0.2217 0.5906 0.276 Uiso 1 1 calc R . .
C42 C 1.2861(13) 0.2816(9) 0.6131(9) 0.214(13) Uiso 1 1 d D . .
C43 C 1.359(2) 0.288(2) 0.6575(14) 0.32(3) Uiso 1 1 d D . .
C44 C 1.2674(19) 0.1762(12) 0.6438(13) 0.29(2) Uiso 1 1 d D . .
C45 C 1.315(3) 0.147(2) 0.6071(16) 0.31(2) Uiso 1 1 d D . .
C46 C 1.147(2) 0.2528(15) 0.6427(17) 0.34(3) Uiso 1 1 d D . .
C47 C 1.098(5) 0.300(4) 0.610(3) 0.60(7) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cu1 O2 180.000(1) 5_756 .
O2 Cu1 O1 77.6(2) 5_756 5_756
O2 Cu1 O1 102.4(2) . 5_756
O2 Cu1 O1 102.4(2) 5_756 .
O2 Cu1 O1 77.6(2) . .
O1 Cu1 O1 180.000(1) 5_756 .
O2 Cu1 O3 76.2(2) 5_756 5_756
O2 Cu1 O3 103.8(2) . 5_756
O1 Cu1 O3 104.0(2) 5_756 5_756
O1 Cu1 O3 76.0(2) . 5_756
O2 Cu1 O3 103.8(2) 5_756 .
O2 Cu1 O3 76.2(2) . .
O1 Cu1 O3 76.0(2) 5_756 .
O1 Cu1 O3 104.0(2) . .
O3 Cu1 O3 180.000(1) 5_756 .
O2 Cu1 Cu2 39.24(16) 5_756 5_756
O2 Cu1 Cu2 140.76(16) . 5_756
O1 Cu1 Cu2 38.39(17) 5_756 5_756
O1 Cu1 Cu2 141.61(17) . 5_756
O3 Cu1 Cu2 90.17(15) 5_756 5_756
O3 Cu1 Cu2 89.83(15) . 5_756
O2 Cu1 Cu2 140.76(16) 5_756 .
O2 Cu1 Cu2 39.24(16) . .
O1 Cu1 Cu2 141.61(17) 5_756 .
O1 Cu1 Cu2 38.39(17) . .
O3 Cu1 Cu2 89.83(15) 5_756 .
O3 Cu1 Cu2 90.17(15) . .
Cu2 Cu1 Cu2 180.0 5_756 .
O2 Cu1 Cu3 142.03(17) 5_756 .
O2 Cu1 Cu3 37.97(17) . .
O1 Cu1 Cu3 88.79(17) 5_756 .
O1 Cu1 Cu3 91.21(17) . .
O3 Cu1 Cu3 141.77(16) 5_756 .
O3 Cu1 Cu3 38.23(16) . .
Cu2 Cu1 Cu3 119.25(4) 5_756 .
Cu2 Cu1 Cu3 60.75(4) . .
O2 Cu1 Cu4 91.20(17) 5_756 .
O2 Cu1 Cu4 88.80(17) . .
O1 Cu1 Cu4 38.56(16) 5_756 .
O1 Cu1 Cu4 141.44(16) . .
O3 Cu1 Cu4 142.53(14) 5_756 .
O3 Cu1 Cu4 37.47(14) . .
Cu2 Cu1 Cu4 60.52(4) 5_756 .
Cu2 Cu1 Cu4 119.48(4) . .
Cu3 Cu1 Cu4 58.73(4) . .
O1 Cu2 N19 171.8(3) . .
O1 Cu2 O2 78.7(2) . .
N19 Cu2 O2 93.1(3) . .
O1 Cu2 N33 93.0(4) . .
N19 Cu2 N33 95.1(4) . .
O2 Cu2 N33 171.7(4) . .
O1 Cu2 O1W 88.2(2) . .
N19 Cu2 O1W 92.1(4) . .
O2 Cu2 O1W 86.1(2) . .
N33 Cu2 O1W 94.7(3) . .
O1 Cu2 Cu1 39.29(15) . .
N19 Cu2 Cu1 132.6(3) . .
O2 Cu2 Cu1 39.43(16) . .
N33 Cu2 Cu1 132.3(3) . .
O1W Cu2 Cu1 86.25(18) . .
O1 Cu2 Cu4 38.94(16) . 5_756
N19 Cu2 Cu4 142.0(3) . 5_756
O2 Cu2 Cu4 92.17(17) . 5_756
N33 Cu2 Cu4 80.6(3) . 5_756
O1W Cu2 Cu4 125.7(2) . 5_756
Cu1 Cu2 Cu4 61.43(3) . 5_756
O1 Cu2 Cu3 92.24(16) . .
N19 Cu2 Cu3 81.7(3) . .
O2 Cu2 Cu3 38.14(16) . .
N33 Cu2 Cu3 144.8(3) . .
O1W Cu2 Cu3 50.7(2) . .
Cu1 Cu2 Cu3 61.08(3) . .
Cu4 Cu2 Cu3 122.50(5) 5_756 .
N29 Cu3 O3 92.4(3) . .
N29 Cu3 O2 171.3(3) . .
O3 Cu3 O2 79.1(2) . .
N29 Cu3 N13 96.6(5) . .
O3 Cu3 N13 170.5(4) . .
O2 Cu3 N13 92.1(4) . .
N29 Cu3 Cu4 81.9(3) . .
O3 Cu3 Cu4 38.08(15) . .
O2 Cu3 Cu4 90.37(17) . .
N13 Cu3 Cu4 146.7(3) . .
N29 Cu3 Cu2 145.5(3) . .
O3 Cu3 Cu2 90.54(15) . .
O2 Cu3 Cu2 37.48(15) . .
N13 Cu3 Cu2 80.3(3) . .
Cu4 Cu3 Cu2 119.03(5) . .
N29 Cu3 Cu1 133.9(3) . .
O3 Cu3 Cu1 41.59(14) . .
O2 Cu3 Cu1 37.49(16) . .
N13 Cu3 Cu1 129.5(4) . .
Cu4 Cu3 Cu1 60.87(4) . .
Cu2 Cu3 Cu1 58.17(4) . .
N39 Cu4 O3 170.8(4) 5_756 .
N39 Cu4 O1 92.6(4) 5_756 5_756
O3 Cu4 O1 78.6(2) . 5_756
N39 Cu4 N23 96.4(4) 5_756 .
O3 Cu4 N23 92.6(3) . .
O1 Cu4 N23 170.0(3) 5_756 .
N39 Cu4 Cu3 145.3(3) 5_756 .
O3 Cu4 Cu3 38.46(17) . .
O1 Cu4 Cu3 89.37(16) 5_756 .
N23 Cu4 Cu3 80.7(3) . .
N39 Cu4 Cu1 129.9(3) 5_756 .
O3 Cu4 Cu1 41.15(14) . .
O1 Cu4 Cu1 37.41(15) 5_756 .
N23 Cu4 Cu1 133.6(3) . .
Cu3 Cu4 Cu1 60.39(3) . .
Cu2 O1 Cu1 102.3(3) . .
Cu2 O1 Cu4 104.1(3) . 5_756
Cu1 O1 Cu4 104.0(2) . 5_756
Cu2 O1 H1 117.8 . .
Cu1 O1 H1 119.0 . .
Cu4 O1 H1 107.8 5_756 .
Cu2 O2 Cu1 101.3(2) . .
Cu2 O2 Cu3 104.4(2) . .
Cu1 O2 Cu3 104.5(3) . .
Cu2 O2 H2 120.3 . .
Cu1 O2 H2 120.2 . .
Cu3 O2 H2 104.2 . .
Cu4 O3 Cu3 103.5(2) . .
Cu4 O3 Cu1 101.4(2) . .
Cu3 O3 Cu1 100.2(2) . .
Cu4 O3 H3 110.7 . .
Cu3 O3 H3 111.1 . .
Cu1 O3 H3 127.2 . .
C12 N11 C16A 129(2) . .
C12 N11 C15B 94.5(15) . .
C16A N11 C15B 34.8(17) . .
N13 C12 N11 122.7(15) . .
N13 C12 H12 118.6 . .
N11 C12 H12 118.6 . .
C12 N13 C14 110.1(12) . .
C12 N13 Cu3 126.5(10) . .
C14 N13 Cu3 122.7(8) . .
C15A C14 N19 100.5(16) . .
C15A C14 N13 129.8(18) . .
N19 C14 N13 129.7(10) . .
C15A C14 C15B 26.2(13) . .
N19 C14 C15B 126.3(17) . .
N13 C14 C15B 103.9(17) . .
C14 C15A N17 121(2) . .
C14 C15A C16A 116(3) . .
N17 C15A C16A 122(3) . .
C14 C15A C18 78.5(15) . .
N17 C15A C18 43.3(11) . .
C16A C15A C18 165(3) . .
N16A C16A N11 116(3) . .
N16A C16A C15A 132(3) . .
N11 C16A C15A 111(3) . .
C16A N16A H16A 120.0 . .
C16A N16A H16B 120.0 . .
H16A N16A H16B 120.0 . .
C16B C15B C14 119(4) . .
C16B C15B N11 132(3) . .
C14 C15B N11 109(2) . .
C16B C15B N17 31(2) . .
C14 C15B N17 88.0(19) . .
N11 C15B N17 163(2) . .
N17 C16B C15B 114(4) . .
N17 C16B N16B 128(4) . .
C15B C16B N16B 118(4) . .
C16B N16B H16C 120.0 . .
C16B N16B H16D 120.0 . .
H16C N16B H16D 120.0 . .
C16B N17 C18 136(3) . .
C16B N17 C15A 43(2) . .
C18 N17 C15A 93.1(15) . .
C16B N17 C15B 35(2) . .
C18 N17 C15B 100.9(14) . .
C15A N17 C15B 8.2(16) . .
N19 C18 N17 118.1(14) . .
N19 C18 C15A 74.8(12) . .
N17 C18 C15A 43.7(11) . .
N19 C18 H18 120.9 . .
N17 C18 H18 120.9 . .
C15A C18 H18 163.3 . .
C18 N19 C14 106.2(10) . .
C18 N19 Cu2 127.1(10) . .
C14 N19 Cu2 125.1(7) . .
C22 N21 C26 122.2(15) . .
N21 C22 N23 128.2(15) . .
N21 C22 H22 115.9 . .
N23 C22 H22 115.9 . .
C22 N23 C24 113.8(11) . .
C22 N23 Cu4 124.7(10) . .
C24 N23 Cu4 120.6(7) . .
N29 C24 N23 133.4(9) . .
N29 C24 C25 107.9(11) . .
N23 C24 C25 118.7(11) . .
C26 C25 C24 124.4(19) . .
C26 C25 N27 127(2) . .
C24 C25 N27 108.6(13) . .
C25 C26 N26 122(3) . .
C25 C26 N21 112.5(17) . .
N26 C26 N21 125(3) . .
C26 N26 H26A 120.0 . .
C26 N26 H26B 120.0 . .
H26A N26 H26B 120.0 . .
C28 N27 C25 98.6(11) . .
N29 C28 N27 116.5(14) . .
N29 C28 H28 121.7 . .
N27 C28 H28 121.7 . .
C24 N29 C28 108.3(11) . .
C24 N29 Cu3 122.9(7) . .
C28 N29 Cu3 128.5(10) . .
C32 N31 C36 122.2(11) . .
N33 C32 N31 126.4(14) . .
N33 C32 H32 116.8 . .
N31 C32 H32 116.8 . .
C32 N33 C34 111.8(11) . .
C32 N33 Cu2 123.3(10) . .
C34 N33 Cu2 123.9(7) . .
N33 C34 N39 128.9(9) . .
N33 C34 C35 125.2(14) . .
N39 C34 C35 105.8(13) . .
C36 C35 N37 131.5(15) . .
C36 C35 C34 118.0(18) . .
N37 C35 C34 110.4(13) . .
C35 C36 N36 122.6(18) . .
C35 C36 N31 116.2(13) . .
N36 C36 N31 120.5(14) . .
C36 N36 H36A 120.0 . .
C36 N36 H36B 120.0 . .
H36A N36 H36B 120.0 . .
C38 N37 C35 102.3(11) . .
N39 C38 N37 117.4(13) . .
N39 C38 H38 121.3 . .
N37 C38 H38 121.3 . .
C38 N39 C34 103.9(10) . .
C38 N39 Cu4 130.0(9) . 5_756
C34 N39 Cu4 125.2(8) . 5_756
Cu2 O1W H1W1 127.0 . .
Cu2 O1W H1W2 116.9 . .
H1W1 O1W H1W2 106.6 . .
H2W1 O2W H2W2 106.7 . .
H3W1 O3W H3W2 106.0 . .
O12 S1 O11 108.6(7) . .
O12 S1 O13 111.0(8) . .
O11 S1 O13 108.6(6) . .
O12 S1 O14 110.2(8) . .
O11 S1 O14 110.7(7) . .
O13 S1 O14 107.8(7) . .
C44 N41 C46 115.7(9) . .
C44 N41 C42 115.7(9) . .
C46 N41 C42 115.7(9) . .
C44 N41 H41 102.1 . .
C46 N41 H41 102.1 . .
C42 N41 H41 102.1 . .
N41 C42 C43 109.8(17) . .
N41 C44 C45 109.9(17) . .
N41 C46 C47 109.8(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.973(6) 5_756
Cu1 O2 1.973(6) .
Cu1 O1 1.975(5) 5_756
Cu1 O1 1.975(5) .
Cu1 O3 2.117(5) 5_756
Cu1 O3 2.117(5) .
Cu1 Cu2 3.0465(13) 5_756
Cu1 Cu2 3.0465(13) .
Cu1 Cu3 3.1384(15) .
Cu1 Cu4 3.1533(14) .
Cu2 O1 1.937(6) .
Cu2 N19 1.945(9) .
Cu2 O2 1.965(5) .
Cu2 N33 1.996(8) .
Cu2 O1W 2.409(9) .
Cu2 Cu4 3.126(2) 5_756
Cu2 Cu3 3.129(2) .
Cu3 N29 1.973(9) .
Cu3 O3 1.973(6) .
Cu3 O2 1.995(6) .
Cu3 N13 2.017(11) .
Cu3 Cu4 3.0853(18) .
Cu4 N39 1.945(8) 5_756
Cu4 O3 1.957(5) .
Cu4 O1 2.026(6) 5_756
Cu4 N23 2.031(9) .
O1 Cu4 2.026(6) 5_756
O1 H1 0.8426 .
O2 H2 0.7925 .
O3 H3 0.7847 .
N11 C12 1.33(2) .
N11 C16A 1.36(4) .
N11 C15B 1.66(4) .
C12 N13 1.295(16) .
C12 H12 0.9300 .
N13 C14 1.408(18) .
C14 C15A 1.35(3) .
C14 N19 1.363(17) .
C14 C15B 1.42(3) .
C15A N17 1.37(3) .
C15A C16A 1.40(4) .
C15A C18 1.99(3) .
C16A N16A 1.30(4) .
N16A H16A 0.8600 .
N16A H16B 0.8600 .
C15B C16B 1.23(5) .
C15B N17 1.96(4) .
C16B N17 1.11(4) .
C16B N16B 1.35(5) .
N16B H16C 0.8600 .
N16B H16D 0.8600 .
N17 C18 1.36(2) .
C18 N19 1.348(17) .
C18 H18 0.9300 .
N21 C22 1.260(18) .
N21 C26 1.44(3) .
C22 N23 1.310(15) .
C22 H22 0.9300 .
N23 C24 1.375(15) .
C24 N29 1.324(15) .
C24 C25 1.45(2) .
C25 C26 1.28(3) .
C25 N27 1.49(2) .
C26 N26 1.35(2) .
N26 H26A 0.8600 .
N26 H26B 0.8600 .
N27 C28 1.41(2) .
C28 N29 1.345(14) .
C28 H28 0.9300 .
N31 C32 1.332(16) .
N31 C36 1.38(2) .
C32 N33 1.312(14) .
C32 H32 0.9300 .
N33 C34 1.355(18) .
C34 N39 1.400(18) .
C34 C35 1.442(19) .
C35 C36 1.32(2) .
C35 N37 1.37(2) .
C36 N36 1.345(17) .
N36 H36A 0.8600 .
N36 H36B 0.8600 .
N37 C38 1.352(17) .
C38 N39 1.343(15) .
C38 H38 0.9300 .
N39 Cu4 1.945(8) 5_756
O1W H1W1 0.8618 .
O1W H1W2 0.8501 .
O2W H2W1 0.8582 .
O2W H2W2 0.8526 .
O3W H3W1 0.8560 .
O3W H3W2 0.8629 .
S1 O12 1.408(11) .
S1 O11 1.482(11) .
S1 O13 1.510(10) .
S1 O14 1.511(12) .
N41 C44 1.5001(11) .
N41 C46 1.5001(11) .
N41 C42 1.5001(11) .
N41 H41 0.9100 .
C42 C43 1.5020(11) .
C44 C45 1.5020(11) .
C46 C47 1.5020(11) .
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 0.044 0.436 0.005 3326 955 ' '
