#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:21:36 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/60/7016099.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_7016099
loop_
_publ_author_name
'Boulsourani, Z.'
'Tangoulis, V.'
'Raptopoulou, C. P.'
'Psycharis, V.'
'Dendrinou-Samara, C'
_publ_section_title
;
 Ferromagnetic and antiferromagnetic copper(ii) complexes: Counterplay
 between zero-field effects of the quartet ground state and
 intermolecular interactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7946
_journal_page_last               7956
_journal_paper_doi               10.1039/c1dt10254k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C36 H48 Cu3 N2 O14 S4'
_chemical_formula_weight         1051.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.3320(10)
_cell_angle_beta                 95.5260(10)
_cell_angle_gamma                92.4570(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5289(2)
_cell_length_b                   13.3790(2)
_cell_length_c                   14.0540(2)
_cell_measurement_reflns_used    16407
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      71.92
_cell_measurement_theta_min      6.67
_cell_volume                     2176.47(6)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22649
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         6.67
_exptl_absorpt_coefficient_mu    4.058
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0518
_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)+(0.0646P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                3911
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10254k.txt
_cod_data_source_block           kecu40
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016099
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu -0.03318(5) 0.52943(4) 0.22527(4) 0.0269(2) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0259(3) Uani 1 2 d S . .
O1 O -0.0015(2) 0.42688(19) 0.09472(18) 0.0232(7) Uani 1 1 d . . .
O2 O 0.0686(3) 0.6671(2) 0.1817(2) 0.0335(8) Uani 1 1 d . . .
O3 O -0.0539(3) 0.3846(3) 0.2980(2) 0.0317(10) Uani 1 1 d . . .
N1 N 0.1200(3) 0.5203(2) 0.2811(2) 0.0204(9) Uani 1 1 d . . .
O11 O -0.1548(2) 0.5190(2) 0.0104(2) 0.0310(8) Uani 1 1 d . . .
O12 O -0.1794(2) 0.5321(2) 0.1711(2) 0.0333(8) Uani 1 1 d . . .
O21 O -0.0674(2) 0.6445(2) 0.35284(19) 0.0272(7) Uani 1 1 d . . .
O22 O -0.1710(2) 0.5381(2) 0.4039(2) 0.0353(8) Uani 1 1 d . . .
C1 C 0.1682(3) 0.4355(3) 0.1975(3) 0.0275(11) Uani 1 1 d . . .
H1A H 0.2100 0.3905 0.2273 0.036 Uiso 1 1 calc R . .
H1B H 0.2179 0.4703 0.1659 0.036 Uiso 1 1 calc R . .
C2 C 0.0797(4) 0.3647(3) 0.1155(3) 0.0270(11) Uani 1 1 d . . .
H2A H 0.1113 0.3262 0.0514 0.035 Uiso 1 1 calc R . .
H2B H 0.0475 0.3103 0.1391 0.035 Uiso 1 1 calc R . .
C3 C 0.1808(4) 0.6267(3) 0.3118(3) 0.0313(12) Uani 1 1 d . . .
H3A H 0.2567 0.6207 0.3345 0.041 Uiso 1 1 calc R . .
H3B H 0.1507 0.6788 0.3709 0.041 Uiso 1 1 calc R . .
C4 C 0.1775(4) 0.6700(3) 0.2251(3) 0.0331(12) Uani 1 1 d . . .
H4A H 0.2105 0.7451 0.2522 0.043 Uiso 1 1 calc R . .
H4B H 0.2195 0.6260 0.1710 0.043 Uiso 1 1 calc R . .
C5 C 0.1175(4) 0.4922(3) 0.3743(3) 0.0295(12) Uani 1 1 d . . .
H5A H 0.0890 0.5516 0.4288 0.038 Uiso 1 1 calc R . .
H5B H 0.1918 0.4845 0.4003 0.038 Uiso 1 1 calc R . .
C6 C 0.0484(4) 0.3883(3) 0.3521(3) 0.0301(12) Uani 1 1 d . . .
H6A H 0.0867 0.3268 0.3112 0.039 Uiso 1 1 calc R . .
H6B H 0.0386 0.3801 0.4180 0.039 Uiso 1 1 calc R . .
C11 C -0.2127(4) 0.5201(3) 0.0798(3) 0.0314(12) Uani 1 1 d . . .
C12 C -0.3342(4) 0.5045(4) 0.0530(3) 0.0458(14) Uani 1 1 d . . .
H12A H -0.3576 0.4284 0.0393 0.060 Uiso 1 1 calc R . .
H12B H -0.3670 0.5496 0.1139 0.060 Uiso 1 1 calc R . .
C13 C -0.3780(3) 0.5306(3) -0.0366(3) 0.0311(11) Uani 1 1 d . . .
C14 C -0.4157(4) 0.4621(4) -0.1315(3) 0.0478(14) Uani 1 1 d . . .
H14 H -0.4171 0.3861 -0.1516 0.062 Uiso 1 1 calc R . .
C15 C -0.4531(5) 0.5128(6) -0.1990(4) 0.078(2) Uani 1 1 d . . .
H15 H -0.4802 0.4753 -0.2693 0.102 Uiso 1 1 calc R . .
C16 C -0.4461(4) 0.6179(6) -0.1532(5) 0.085(2) Uani 1 1 d . . .
H16 H -0.4690 0.6655 -0.1860 0.110 Uiso 1 1 calc R . .
S11 S -0.39046(12) 0.65982(10) -0.02654(12) 0.0711(5) Uani 1 1 d . . .
C21 C -0.1439(4) 0.6265(3) 0.4014(3) 0.0285(12) Uani 1 1 d . . .
C22 C -0.2015(4) 0.7248(3) 0.4587(3) 0.0348(12) Uani 1 1 d . . .
H22A H -0.1464 0.7821 0.5034 0.045 Uiso 1 1 calc R . .
H22B H -0.2370 0.7512 0.4074 0.045 Uiso 1 1 calc R . .
C23 C -0.2844(4) 0.7103(3) 0.5240(3) 0.0277(11) Uani 1 1 d . . .
C24 C -0.2958(5) 0.7765(4) 0.6199(4) 0.0523(16) Uani 1 1 d . . .
H24 H -0.2468 0.8370 0.6590 0.068 Uiso 1 1 calc R . .
C25 C -0.3881(5) 0.7468(4) 0.6564(4) 0.077(2) Uani 1 1 d . . .
H25 H -0.4076 0.7859 0.7228 0.100 Uiso 1 1 calc R . .
C26 C -0.4457(4) 0.6592(4) 0.5899(4) 0.0652(17) Uani 1 1 d . . .
H26 H -0.5103 0.6285 0.6021 0.085 Uiso 1 1 calc R . .
S21 S -0.38688(12) 0.60974(10) 0.47927(10) 0.0528(4) Uani 1 1 d . . .
H2O H 0.076(4) 0.722(4) 0.158(3) 0.084(19) Uiso 1 1 d . . .
H3O H -0.082(4) 0.423(3) 0.331(3) 0.016(16) Uiso 1 1 d . . .
Cu3 Cu 0.0000 0.0000 0.5000 0.0282(3) Uani 1 2 d S . .
Cu4 Cu 0.04572(5) -0.02959(4) 0.27658(4) 0.0277(2) Uani 1 1 d . . .
O31 O 0.0092(2) 0.07254(19) 0.40501(18) 0.0241(7) Uani 1 1 d . . .
O32 O -0.0612(3) -0.1654(2) 0.3171(2) 0.0338(9) Uani 1 1 d . . .
O33 O 0.0666(3) 0.1200(3) 0.2063(2) 0.0341(10) Uani 1 1 d . . .
N2 N -0.1057(3) -0.0206(2) 0.2159(2) 0.0242(9) Uani 1 1 d . . .
O41 O 0.1898(2) -0.0378(2) 0.3369(2) 0.0322(8) Uani 1 1 d . . .
O42 O 0.1525(3) -0.0245(2) 0.4946(2) 0.0376(8) Uani 1 1 d . . .
O51 O 0.0838(2) -0.14146(19) 0.14938(19) 0.0270(8) Uani 1 1 d . . .
O52 O 0.1848(3) -0.0315(2) 0.1006(2) 0.0387(9) Uani 1 1 d . . .
C31 C -0.1575(4) 0.0620(3) 0.2974(3) 0.0295(11) Uani 1 1 d . . .
H31A H -0.2079 0.0257 0.3271 0.038 Uiso 1 1 calc R . .
H31B H -0.1992 0.1064 0.2668 0.038 Uiso 1 1 calc R . .
C32 C -0.0721(4) 0.1334(3) 0.3813(3) 0.0285(12) Uani 1 1 d . . .
H32A H -0.0392 0.1882 0.3586 0.037 Uiso 1 1 calc R . .
H32B H -0.1061 0.1714 0.4440 0.037 Uiso 1 1 calc R . .
C33 C -0.1654(4) -0.1275(3) 0.1813(3) 0.0322(12) Uani 1 1 d . . .
H33A H -0.1320 -0.1781 0.1236 0.042 Uiso 1 1 calc R . .
H33B H -0.2403 -0.1221 0.1550 0.042 Uiso 1 1 calc R . .
C34 C -0.1677(4) -0.1735(3) 0.2660(3) 0.0348(13) Uani 1 1 d . . .
H34A H -0.2154 -0.1332 0.3163 0.045 Uiso 1 1 calc R . .
H34B H -0.1967 -0.2499 0.2357 0.045 Uiso 1 1 calc R . .
C35 C -0.1008(4) 0.0090(3) 0.1237(3) 0.0300(12) Uani 1 1 d . . .
H35A H -0.1747 0.0149 0.0953 0.039 Uiso 1 1 calc R . .
H35B H -0.0691 -0.0486 0.0702 0.039 Uiso 1 1 calc R . .
C36 C -0.0342(4) 0.1148(3) 0.1497(3) 0.0315(12) Uani 1 1 d . . .
H36A H -0.0226 0.1250 0.0851 0.041 Uiso 1 1 calc R . .
H36B H -0.0749 0.1744 0.1901 0.041 Uiso 1 1 calc R . .
C41 C 0.2162(4) -0.0317(3) 0.4280(3) 0.0327(12) Uani 1 1 d . . .
C42 C 0.3342(4) -0.0285(4) 0.4644(3) 0.0531(15) Uani 1 1 d . . .
H42A H 0.3633 0.0478 0.4951 0.069 Uiso 1 1 calc R . .
H42B H 0.3399 -0.0575 0.5201 0.069 Uiso 1 1 calc R . .
C43 C 0.4054(4) -0.0885(4) 0.3858(3) 0.0443(13) Uani 1 1 d . . .
C44 C 0.4638(4) -0.1735(4) 0.3881(4) 0.0436(13) Uani 1 1 d . . .
H44 H 0.4622 -0.2061 0.4378 0.057 Uiso 1 1 calc R . .
C45 C 0.5259(5) -0.2038(4) 0.3051(5) 0.076(2) Uani 1 1 d . . .
H45 H 0.5721 -0.2605 0.2932 0.099 Uiso 1 1 calc R . .
C46 C 0.5150(4) -0.1482(5) 0.2460(4) 0.0732(19) Uani 1 1 d . . .
H46 H 0.5525 -0.1597 0.1877 0.095 Uiso 1 1 calc R . .
S41 S 0.42617(13) -0.05246(12) 0.28458(11) 0.0764(5) Uani 1 1 d . . .
C51 C 0.1575(4) -0.1217(3) 0.1001(3) 0.0286(12) Uani 1 1 d . . .
C52 C 0.2154(4) -0.2169(3) 0.0382(3) 0.0368(13) Uani 1 1 d . . .
H52A H 0.2636 -0.2375 0.0869 0.048 Uiso 1 1 calc R . .
H52B H 0.1611 -0.2784 0.0019 0.048 Uiso 1 1 calc R . .
C53 C 0.2811(4) -0.2007(3) -0.0398(3) 0.0308(12) Uani 1 1 d . . .
C54 C 0.2729(4) -0.2618(4) -0.1414(3) 0.0410(13) Uani 1 1 d . . .
H54 H 0.2226 -0.3229 -0.1735 0.053 Uiso 1 1 calc R . .
C55 C 0.3466(4) -0.2258(4) -0.1956(4) 0.0485(15) Uani 1 1 d . . .
H55 H 0.3502 -0.2596 -0.2674 0.063 Uiso 1 1 calc R . .
C56 C 0.4101(4) -0.1389(4) -0.1337(4) 0.0579(16) Uani 1 1 d . . .
H56 H 0.4648 -0.1041 -0.1560 0.075 Uiso 1 1 calc R . .
S51 S 0.38071(12) -0.09836(10) -0.01039(10) 0.0601(5) Uani 1 1 d . . .
H32O H -0.062(4) -0.217(3) 0.331(3) 0.048(17) Uiso 1 1 d . . .
H33O H 0.107(3) 0.088(3) 0.176(3) 0.015(15) Uiso 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 0.0181 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'
S S 0.3331 0.5567 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cu1 O1 92.11(11) . . ?
O12 Cu1 O21 85.74(11) . . ?
O1 Cu1 O21 174.67(10) . . ?
O12 Cu1 N1 177.74(11) . . ?
O1 Cu1 N1 86.77(12) . . ?
O21 Cu1 N1 95.54(12) . . ?
O1 Cu2 O1 180.00(9) . 2_565 ?
O1 Cu2 O11 88.79(11) . . ?
O1 Cu2 O11 91.21(11) 2_565 . ?
O1 Cu2 O11 91.21(11) . 2_565 ?
O1 Cu2 O11 88.79(11) 2_565 2_565 ?
O11 Cu2 O11 180.00(16) . 2_565 ?
C2 O1 Cu2 126.1(2) . . ?
C2 O1 Cu1 107.9(2) . . ?
Cu2 O1 Cu1 107.77(11) . . ?
C4 O2 H2O 99(3) . . ?
C6 O3 H3O 107(4) . . ?
C3 N1 C5 108.4(3) . . ?
C3 N1 C1 111.5(3) . . ?
C5 N1 C1 111.5(3) . . ?
C3 N1 Cu1 109.2(2) . . ?
C5 N1 Cu1 108.7(2) . . ?
C1 N1 Cu1 107.5(2) . . ?
C11 O11 Cu2 131.6(3) . . ?
C11 O12 Cu1 126.5(3) . . ?
C21 O21 Cu1 120.1(3) . . ?
N1 C1 C2 110.2(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C1 111.2(3) . . ?
O1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 113.0(3) . . ?
N1 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
O2 C4 C3 110.4(4) . . ?
O2 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O2 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 112.1(3) . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
O3 C6 C5 113.2(3) . . ?
O3 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
O3 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
O12 C11 O11 126.2(5) . . ?
O12 C11 C12 115.2(4) . . ?
O11 C11 C12 118.6(4) . . ?
C13 C12 C11 116.3(4) . . ?
C13 C12 H12A 108.2 . . ?
C11 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C11 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C12 128.0(4) . . ?
C14 C13 S11 110.6(3) . . ?
C12 C13 S11 121.4(3) . . ?
C13 C14 C15 114.0(5) . . ?
C13 C14 H14 123.0 . . ?
C15 C14 H14 123.0 . . ?
C16 C15 C14 111.9(6) . . ?
C16 C15 H15 124.0 . . ?
C14 C15 H15 124.0 . . ?
C15 C16 S11 112.1(4) . . ?
C15 C16 H16 123.9 . . ?
S11 C16 H16 123.9 . . ?
C13 S11 C16 91.3(3) . . ?
O22 C21 O21 124.7(4) . . ?
O22 C21 C22 120.1(4) . . ?
O21 C21 C22 115.2(4) . . ?
C23 C22 C21 117.3(3) . . ?
C23 C22 H22A 108.0 . . ?
C21 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C21 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C24 C23 C22 126.5(4) . . ?
C24 C23 S21 110.3(4) . . ?
C22 C23 S21 123.0(3) . . ?
C23 C24 C25 112.8(5) . . ?
C23 C24 H24 123.6 . . ?
C25 C24 H24 123.6 . . ?
C26 C25 C24 114.1(5) . . ?
C26 C25 H25 123.0 . . ?
C24 C25 H25 123.0 . . ?
C25 C26 S21 110.2(4) . . ?
C25 C26 H26 124.9 . . ?
S21 C26 H26 124.9 . . ?
C26 S21 C23 92.6(3) . . ?
O31 Cu3 O31 180.0 2_556 . ?
O31 Cu3 O42 90.56(11) 2_556 . ?
O31 Cu3 O42 89.44(11) . . ?
O31 Cu3 O42 89.44(11) 2_556 2_556 ?
O31 Cu3 O42 90.56(11) . 2_556 ?
O42 Cu3 O42 180.0 . 2_556 ?
O31 Cu4 O41 92.75(11) . . ?
O31 Cu4 O51 176.18(10) . . ?
O41 Cu4 O51 85.69(11) . . ?
O31 Cu4 N2 86.44(12) . . ?
O41 Cu4 N2 179.04(11) . . ?
O51 Cu4 N2 95.09(12) . . ?
C32 O31 Cu3 124.4(2) . . ?
C32 O31 Cu4 107.9(2) . . ?
Cu3 O31 Cu4 108.40(11) . . ?
C34 O32 H32O 103(3) . . ?
C36 O33 H33O 114(3) . . ?
C33 N2 C35 107.5(3) . . ?
C33 N2 C31 111.6(3) . . ?
C35 N2 C31 111.3(3) . . ?
C33 N2 Cu4 109.0(2) . . ?
C35 N2 Cu4 109.6(3) . . ?
C31 N2 Cu4 107.8(2) . . ?
C41 O41 Cu4 126.1(3) . . ?
C41 O42 Cu3 133.5(3) . . ?
C51 O51 Cu4 121.4(2) . . ?
N2 C31 C32 109.9(3) . . ?
N2 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N2 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O31 C32 C31 111.4(3) . . ?
O31 C32 H32A 109.3 . . ?
C31 C32 H32A 109.4 . . ?
O31 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N2 C33 C34 113.5(3) . . ?
N2 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
N2 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
O32 C34 C33 110.0(4) . . ?
O32 C34 H34A 109.7 . . ?
C33 C34 H34A 109.7 . . ?
O32 C34 H34B 109.7 . . ?
C33 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
N2 C35 C36 111.7(3) . . ?
N2 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
N2 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
O33 C36 C35 113.1(3) . . ?
O33 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
O33 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
O41 C41 O42 125.9(5) . . ?
O41 C41 C42 118.5(4) . . ?
O42 C41 C42 115.6(4) . . ?
C43 C42 C41 117.5(4) . . ?
C43 C42 H42A 107.9 . . ?
C41 C42 H42A 107.9 . . ?
C43 C42 H42B 107.9 . . ?
C41 C42 H42B 107.9 . . ?
H42A C42 H42B 107.2 . . ?
C44 C43 C42 126.0(4) . . ?
C44 C43 S41 112.5(4) . . ?
C42 C43 S41 121.5(4) . . ?
C43 C44 C45 109.3(5) . . ?
C43 C44 H44 125.3 . . ?
C45 C44 H44 125.3 . . ?
C46 C45 C44 114.9(6) . . ?
C46 C45 H45 122.6 . . ?
C44 C45 H45 122.6 . . ?
C45 C46 S41 112.6(5) . . ?
C45 C46 H46 123.7 . . ?
S41 C46 H46 123.7 . . ?
C43 S41 C46 90.7(3) . . ?
O52 C51 O51 124.8(4) . . ?
O52 C51 C52 118.6(4) . . ?
O51 C51 C52 116.6(4) . . ?
C53 C52 C51 116.6(3) . . ?
C53 C52 H52A 108.1 . . ?
C51 C52 H52A 108.1 . . ?
C53 C52 H52B 108.1 . . ?
C51 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C52 126.9(4) . . ?
C54 C53 S51 109.6(4) . . ?
C52 C53 S51 123.5(3) . . ?
C53 C54 C55 113.7(5) . . ?
C53 C54 H54 123.1 . . ?
C55 C54 H54 123.1 . . ?
C56 C55 C54 112.2(5) . . ?
C56 C55 H55 123.9 . . ?
C54 C55 H55 123.9 . . ?
C55 C56 S51 111.6(4) . . ?
C55 C56 H56 124.2 . . ?
S51 C56 H56 124.2 . . ?
C56 S51 C53 92.9(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O12 1.921(3) . ?
Cu1 O1 1.939(2) . ?
Cu1 O21 1.991(3) . ?
Cu1 N1 2.028(3) . ?
Cu2 O1 1.918(2) . ?
Cu2 O1 1.918(2) 2_565 ?
Cu2 O11 1.979(3) . ?
Cu2 O11 1.979(3) 2_565 ?
O1 C2 1.416(4) . ?
O2 C4 1.432(5) . ?
O2 H2O 0.91(5) . ?
O3 C6 1.416(5) . ?
O3 H3O 0.69(4) . ?
N1 C3 1.480(4) . ?
N1 C5 1.491(4) . ?
N1 C1 1.503(4) . ?
O11 C11 1.267(5) . ?
O12 C11 1.260(5) . ?
O21 C21 1.291(5) . ?
O22 C21 1.230(4) . ?
C1 C2 1.525(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.526(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.519(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C12 1.520(6) . ?
C12 C13 1.487(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.339(5) . ?
C13 S11 1.698(4) . ?
C14 C15 1.411(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.311(7) . ?
C15 H15 0.9500 . ?
C16 S11 1.723(6) . ?
C16 H16 0.9500 . ?
C21 C22 1.524(5) . ?
C22 C23 1.502(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.342(5) . ?
C23 S21 1.713(4) . ?
C24 C25 1.409(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.331(6) . ?
C25 H25 0.9500 . ?
C26 S21 1.706(5) . ?
C26 H26 0.9500 . ?
Cu3 O31 1.923(2) 2_556 ?
Cu3 O31 1.923(2) . ?
Cu3 O42 1.956(3) . ?
Cu3 O42 1.956(3) 2_556 ?
Cu4 O31 1.937(2) . ?
Cu4 O41 1.944(3) . ?
Cu4 O51 1.985(3) . ?
Cu4 N2 2.031(3) . ?
O31 C32 1.419(4) . ?
O32 C34 1.434(5) . ?
O32 H32O 0.78(4) . ?
O33 C36 1.411(5) . ?
O33 H33O 0.74(4) . ?
N2 C33 1.475(4) . ?
N2 C35 1.491(4) . ?
N2 C31 1.496(4) . ?
O41 C41 1.262(5) . ?
O42 C41 1.269(5) . ?
O51 C51 1.279(5) . ?
O52 C51 1.238(4) . ?
C31 C32 1.516(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.527(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.515(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C42 1.511(6) . ?
C42 C43 1.505(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.386(6) . ?
C43 S41 1.699(4) . ?
C44 C45 1.410(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.305(7) . ?
C45 H45 0.9500 . ?
C46 S41 1.704(5) . ?
C46 H46 0.9500 . ?
C51 C52 1.516(5) . ?
C52 C53 1.503(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.354(5) . ?
C53 S51 1.716(4) . ?
C54 C55 1.424(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.340(6) . ?
C55 H55 0.9500 . ?
C56 S51 1.700(5) . ?
C56 H56 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139156714
