#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/80/2018038.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2018038
loop_
_publ_author_name
'Klein, Johannes E. M. N.'
'Thatcher, Robert J.'
'Whitwood, Adrian C.'
'Taylor, Richard J. K.'
_publ_section_title
;
 Tetra-μ₂-acetato-diacetatodi-μ₃-hydroxido-tetrakis[piperidinecopper(II)]
 dihydrate
;
_journal_coeditor_code           JZ3201
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m108
_journal_page_last               m110
_journal_paper_doi               10.1107/S0108270111007918
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu4 (C2 H3 O2)6 (O H)2 (C5 H11 N)4], 2H2 O'
_chemical_formula_moiety         'C32 H64 Cu4 N4 O14, 2(H2 O)'
_chemical_formula_sum            'C32 H68 Cu4 N4 O16'
_chemical_formula_weight         1019.06
_chemical_name_systematic
;
Tetra-μ₂-acetato-diacetatodi-μ₃-hydroxido-tetrakis[piperidinecopper(II)]
dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 126.9700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6024(6)
_cell_length_b                   14.0371(7)
_cell_length_c                   17.2020(9)
_cell_measurement_reflns_used    8995
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.28
_cell_volume                     2238.3(2)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP32 for Windows (Farrugia, 1998) and Mercury (CCDC, 2010)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33084
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Shard
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0407P)²+0.7472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                5935
_reflns_number_total             6505
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jz3201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018038
_cod_database_fobs_code          2018038
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.20139(17) 0.81097(10) 0.46823(13) 0.0325(3) Uani d . 1 . .
H H1A 0.1975 0.7700 0.5134 0.039 Uiso calc R 1 . .
H H1B 0.1396 0.7817 0.4028 0.039 Uiso calc R 1 . .
C C2 0.14298(18) 0.90940(12) 0.46461(14) 0.0369(3) Uani d . 1 . .
H H2A 0.0406 0.9040 0.4389 0.044 Uiso calc R 1 . .
H H2B 0.1979 0.9359 0.5313 0.044 Uiso calc R 1 . .
C C3 0.15495(18) 0.97625(11) 0.40050(12) 0.0358(3) Uani d . 1 . .
H H3A 0.1278 1.0415 0.4057 0.043 Uiso calc R 1 . .
H H3B 0.0872 0.9557 0.3318 0.043 Uiso calc R 1 . .
C C4 0.30791(18) 0.97692(10) 0.43045(13) 0.0334(3) Uani d . 1 . .
H H4A 0.3108 1.0154 0.3834 0.040 Uiso calc R 1 . .
H H4B 0.3734 1.0069 0.4953 0.040 Uiso calc R 1 . .
C C5 0.35992(15) 0.87639(9) 0.43407(10) 0.0247(2) Uani d . 1 . .
H H5A 0.2997 0.8484 0.3680 0.030 Uiso calc R 1 . .
H H5B 0.4608 0.8788 0.4562 0.030 Uiso calc R 1 . .
C C6 0.09941(16) 0.46431(12) 0.43232(13) 0.0349(3) Uani d . 1 . .
H H6A 0.0966 0.5179 0.3938 0.042 Uiso calc R 1 . .
H H6B 0.1143 0.4913 0.4909 0.042 Uiso calc R 1 . .
C C7 -0.04439(17) 0.41199(15) 0.37190(13) 0.0433(4) Uani d . 1 . .
H H7A -0.0654 0.3918 0.3094 0.052 Uiso calc R 1 . .
H H7B -0.1222 0.4556 0.3573 0.052 Uiso calc R 1 . .
C C8 -0.04154(16) 0.32495(12) 0.42584(12) 0.0333(3) Uani d . 1 . .
H H8A -0.0365 0.3457 0.4828 0.040 Uiso calc R 1 . .
H H8B -0.1316 0.2880 0.3823 0.040 Uiso calc R 1 . .
C C9 0.08714(18) 0.26204(12) 0.45963(15) 0.0407(4) Uani d . 1 . .
H H9A 0.0740 0.2332 0.4023 0.049 Uiso calc R 1 . .
H H9B 0.0924 0.2098 0.5003 0.049 Uiso calc R 1 . .
C C10 0.22795(16) 0.31788(10) 0.51804(13) 0.0315(3) Uani d . 1 . .
H H10A 0.2471 0.3403 0.5794 0.038 Uiso calc R 1 . .
H H10B 0.3082 0.2755 0.5351 0.038 Uiso calc R 1 . .
C C11 0.74580(14) 0.73664(9) 0.69675(9) 0.0223(2) Uani d . 1 . .
C C12 0.83696(17) 0.81439(10) 0.76974(11) 0.0335(3) Uani d . 1 . .
H H12A 0.9045 0.7862 0.8344 0.050 Uiso calc R 1 . .
H H12B 0.7743 0.8600 0.7712 0.050 Uiso calc R 1 . .
H H12C 0.8911 0.8474 0.7508 0.050 Uiso calc R 1 . .
C C13 0.31039(13) 0.63027(8) 0.34403(9) 0.0204(2) Uani d . 1 . .
C C14 0.19224(16) 0.59459(11) 0.24345(10) 0.0320(3) Uani d . 1 . .
H H14A 0.2112 0.6155 0.1978 0.048 Uiso calc R 1 . .
H H14B 0.0994 0.6203 0.2231 0.048 Uiso calc R 1 . .
H H14C 0.1893 0.5248 0.2441 0.048 Uiso calc R 1 . .
C C15 0.42512(13) 0.58563(9) 0.67819(9) 0.0203(2) Uani d . 1 . .
C C16 0.46164(19) 0.58676(11) 0.77854(11) 0.0329(3) Uani d . 1 . .
H H16A 0.5666 0.5848 0.8276 0.049 Uiso calc R 1 . .
H H16B 0.4184 0.5311 0.7863 0.049 Uiso calc R 1 . .
H H16C 0.4236 0.6451 0.7868 0.049 Uiso calc R 1 . .
Cu Cu1 0.452872(15) 0.691296(10) 0.527242(10) 0.01652(5) Uani d . 1 . .
Cu Cu2 0.407910(15) 0.472901(10) 0.531821(10) 0.01642(5) Uani d . 1 . .
N N1 0.35205(12) 0.81564(7) 0.50067(8) 0.01904(19) Uani d . 1 . .
H H1 0.4038(19) 0.8393(12) 0.5566(14) 0.025(4) Uiso d . 1 . .
N N2 0.22266(12) 0.40079(9) 0.46275(8) 0.0234(2) Uani d . 1 . .
H H2 0.210(2) 0.3801(15) 0.4130(15) 0.037(5) Uiso d . 1 . .
O O1 0.63363(10) 0.76474(6) 0.61512(7) 0.02353(18) Uani d . 1 . .
O O2 0.78464(12) 0.65165(7) 0.71836(7) 0.0315(2) Uani d . 1 . .
O O3 0.28229(10) 0.63318(7) 0.40558(7) 0.02241(17) Uani d . 1 . .
O O4 0.42947(10) 0.65394(7) 0.36486(7) 0.02379(18) Uani d . 1 . .
O O5 0.40339(12) 0.50442(7) 0.63911(7) 0.02562(19) Uani d . 1 . .
O O6 0.41930(13) 0.66251(7) 0.64062(8) 0.0308(2) Uani d . 1 . .
O O7 0.55572(9) 0.56712(6) 0.56166(6) 0.01633(15) Uani d . 1 . .
H H7 0.622(2) 0.5816(14) 0.6134(16) 0.037(5) Uiso d . 1 . .
O O8 0.4748(2) 0.85087(9) 0.70745(10) 0.0554(4) Uani d D 1 . .
H H8C 0.465(3) 0.7938(7) 0.706(2) 0.073(9) Uiso d D 1 . .
H H8D 0.480(3) 0.8649(19) 0.7540(13) 0.065(8) Uiso d D 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 111.72(12) ?
N1 C1 H1A . . 109.3 ?
C2 C1 H1A . . 109.3 ?
N1 C1 H1B . . 109.3 ?
C2 C1 H1B . . 109.3 ?
H1A C1 H1B . . 107.9 ?
C3 C2 C1 . . 110.96(13) ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
C2 C3 C4 . . 110.84(12) ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C3 . . 111.18(13) ?
C5 C4 H4A . . 109.4 ?
C3 C4 H4A . . 109.4 ?
C5 C4 H4B . . 109.4 ?
C3 C4 H4B . . 109.4 ?
H4A C4 H4B . . 108.0 ?
N1 C5 C4 . . 111.09(11) ?
N1 C5 H5A . . 109.4 ?
C4 C5 H5A . . 109.4 ?
N1 C5 H5B . . 109.4 ?
C4 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
N2 C6 C7 . . 112.21(14) ?
N2 C6 H6A . . 109.2 ?
C7 C6 H6A . . 109.2 ?
N2 C6 H6B . . 109.2 ?
C7 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C6 C7 C8 . . 110.97(13) ?
C6 C7 H7A . . 109.4 ?
C8 C7 H7A . . 109.4 ?
C6 C7 H7B . . 109.4 ?
C8 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C9 C8 C7 . . 110.87(13) ?
C9 C8 H8A . . 109.5 ?
C7 C8 H8A . . 109.5 ?
C9 C8 H8B . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 108.1 ?
C8 C9 C10 . . 111.79(13) ?
C8 C9 H9A . . 109.3 ?
C10 C9 H9A . . 109.3 ?
C8 C9 H9B . . 109.3 ?
C10 C9 H9B . . 109.3 ?
H9A C9 H9B . . 107.9 ?
N2 C10 C9 . . 111.54(14) ?
N2 C10 H10A . . 109.3 ?
C9 C10 H10A . . 109.3 ?
N2 C10 H10B . . 109.3 ?
C9 C10 H10B . . 109.3 ?
H10A C10 H10B . . 108.0 ?
O2 C11 O1 . . 124.74(12) ?
O2 C11 C12 . . 119.64(12) ?
O1 C11 C12 . . 115.61(12) ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
O4 C13 O3 . . 122.86(11) ?
O4 C13 C14 . . 120.31(12) ?
O3 C13 C14 . . 116.82(12) ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
O6 C15 O5 . . 125.10(12) ?
O6 C15 C16 . . 118.49(11) ?
O5 C15 C16 . . 116.41(11) ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
O1 Cu1 O7 . . 93.36(4) ?
O1 Cu1 O3 . . 159.93(4) ?
O7 Cu1 O3 . . 89.60(4) ?
O1 Cu1 N1 . . 85.72(4) ?
O7 Cu1 N1 . . 176.48(4) ?
O3 Cu1 N1 . . 92.43(4) ?
O1 Cu1 O6 . . 95.04(4) ?
O7 Cu1 O6 . . 88.29(4) ?
O3 Cu1 O6 . . 104.89(4) ?
N1 Cu1 O6 . . 88.41(4) ?
O5 Cu2 O7 . . 96.71(4) ?
O5 Cu2 O7 . 3_666 170.72(4) ?
O7 Cu2 O7 . 3_666 79.89(4) ?
O5 Cu2 N2 . . 92.68(4) ?
O7 Cu2 N2 . . 161.96(4) ?
O7 Cu2 N2 3_666 . 92.98(4) ?
O5 Cu2 O4 . 3_666 85.63(4) ?
O7 Cu2 O4 . 3_666 97.49(3) ?
O7 Cu2 O4 3_666 3_666 86.26(3) ?
N2 Cu2 O4 . 3_666 98.56(4) ?
O5 Cu2 Cu2 . 3_666 136.04(3) ?
O7 Cu2 Cu2 . 3_666 39.95(2) ?
O7 Cu2 Cu2 3_666 3_666 39.94(2) ?
N2 Cu2 Cu2 . 3_666 130.84(3) ?
O4 Cu2 Cu2 3_666 3_666 92.43(2) ?
C5 N1 C1 . . 110.06(11) ?
C5 N1 Cu1 . . 112.47(8) ?
C1 N1 Cu1 . . 116.34(8) ?
C5 N1 H1 . . 109.0(12) ?
C1 N1 H1 . . 108.6(12) ?
Cu1 N1 H1 . . 99.6(12) ?
C10 N2 C6 . . 110.90(11) ?
C10 N2 Cu2 . . 113.73(9) ?
C6 N2 Cu2 . . 111.63(9) ?
C10 N2 H2 . . 107.6(14) ?
C6 N2 H2 . . 108.3(14) ?
Cu2 N2 H2 . . 104.3(14) ?
C11 O1 Cu1 . . 126.17(8) ?
C13 O3 Cu1 . . 107.15(8) ?
C13 O4 Cu2 . 3_666 104.77(8) ?
C15 O5 Cu2 . . 126.99(8) ?
C15 O6 Cu1 . . 128.83(8) ?
Cu2 O7 Cu2 . 3_666 100.11(4) ?
Cu2 O7 Cu1 . . 103.75(4) ?
Cu2 O7 Cu1 3_666 . 112.99(4) ?
Cu2 O7 H7 . . 125.4(15) ?
Cu2 O7 H7 3_666 . 117.5(15) ?
Cu1 O7 H7 . . 96.6(15) ?
H8C O8 H8D . . 102(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.4825(17) ?
C1 C2 . 1.524(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.517(2) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.522(2) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.5213(19) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 N1 . 1.4744(16) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 N2 . 1.4878(19) ?
C6 C7 . 1.522(2) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.523(2) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.517(2) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.523(2) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 N2 . 1.4808(18) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 O2 . 1.2502(16) ?
C11 O1 . 1.2740(15) ?
C11 C12 . 1.5129(18) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
C13 O4 . 1.2459(16) ?
C13 O3 . 1.2823(16) ?
C13 C14 . 1.5068(18) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C15 O6 . 1.2386(15) ?
C15 O5 . 1.2692(15) ?
C15 C16 . 1.5099(18) ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
Cu1 O1 . 1.9833(9) ?
Cu1 O7 . 1.9908(8) ?
Cu1 O3 . 1.9951(9) ?
Cu1 N1 . 1.9952(10) ?
Cu1 O6 . 2.2434(10) ?
Cu2 O5 . 1.9289(9) ?
Cu2 O7 . 1.9735(9) ?
Cu2 O7 3_666 1.9737(8) ?
Cu2 N2 . 1.9961(11) ?
Cu2 O4 3_666 2.4198(10) ?
Cu2 Cu2 3_666 3.0262(3) ?
N1 H1 . 0.838(19) ?
N2 H2 . 0.83(2) ?
O4 Cu2 3_666 2.4198(10) ?
O7 Cu2 3_666 1.9737(8) ?
O7 H7 . 0.78(2) ?
O8 H8C . 0.808(10) ?
O8 H8D . 0.79(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O8 . 0.838(19) 2.206(19) 2.9718(17) 152.0(16)
N2 H2 O2 3_666 0.83(2) 2.34(2) 3.1523(16) 166.8(19)
O7 H7 O2 . 0.78(2) 1.92(2) 2.6678(13) 161(2)
O8 H8C O6 . 0.808(10) 2.056(16) 2.7994(16) 153(3)
O8 H8D O4 4_576 0.79(3) 2.325(15) 3.0539(17) 154(3)
O8 H8D O5 2_656 0.79(3) 2.46(2) 3.0206(16) 129(2)
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 C2 C3 . . . . 55.70(19) ?
C1 C2 C3 C4 . . . . -52.19(19) ?
C2 C3 C4 C5 . . . . 52.98(18) ?
C3 C4 C5 N1 . . . . -56.90(16) ?
N2 C6 C7 C8 . . . . 55.10(19) ?
C6 C7 C8 C9 . . . . -52.6(2) ?
C7 C8 C9 C10 . . . . 53.0(2) ?
C8 C9 C10 N2 . . . . -55.37(19) ?
C4 C5 N1 C1 . . . . 59.35(15) ?
C4 C5 N1 Cu1 . . . . -169.18(10) ?
C2 C1 N1 C5 . . . . -59.01(17) ?
C2 C1 N1 Cu1 . . . . 171.58(11) ?
O1 Cu1 N1 C5 . . . . 76.75(9) ?
O7 Cu1 N1 C5 . . . . 151.6(6) ?
O3 Cu1 N1 C5 . . . . -83.23(9) ?
O6 Cu1 N1 C5 . . . . 171.93(9) ?
O1 Cu1 N1 C1 . . . . -155.00(11) ?
O7 Cu1 N1 C1 . . . . -80.1(7) ?
O3 Cu1 N1 C1 . . . . 45.01(10) ?
O6 Cu1 N1 C1 . . . . -59.83(11) ?
C9 C10 N2 C6 . . . . 56.67(17) ?
C9 C10 N2 Cu2 . . . . -176.55(10) ?
C7 C6 N2 C10 . . . . -57.05(17) ?
C7 C6 N2 Cu2 . . . . 175.02(11) ?
O5 Cu2 N2 C10 . . . . -61.34(10) ?
O7 Cu2 N2 C10 . . . . 177.24(11) ?
O7 Cu2 N2 C10 3_666 . . . 111.31(10) ?
O4 Cu2 N2 C10 3_666 . . . 24.65(10) ?
Cu2 Cu2 N2 C10 3_666 . . . 125.42(9) ?
O5 Cu2 N2 C6 . . . . 65.06(10) ?
O7 Cu2 N2 C6 . . . . -56.36(18) ?
O7 Cu2 N2 C6 3_666 . . . -122.30(10) ?
O4 Cu2 N2 C6 3_666 . . . 151.05(9) ?
Cu2 Cu2 N2 C6 3_666 . . . -108.19(9) ?
O2 C11 O1 Cu1 . . . . 29.24(19) ?
C12 C11 O1 Cu1 . . . . -152.12(11) ?
O7 Cu1 O1 C11 . . . . -34.30(11) ?
O3 Cu1 O1 C11 . . . . -132.35(12) ?
N1 Cu1 O1 C11 . . . . 142.30(11) ?
O6 Cu1 O1 C11 . . . . 54.28(11) ?
O4 C13 O3 Cu1 . . . . 4.96(15) ?
C14 C13 O3 Cu1 . . . . -176.16(9) ?
O1 Cu1 O3 C13 . . . . 19.86(16) ?
O7 Cu1 O3 C13 . . . . -78.85(8) ?
N1 Cu1 O3 C13 . . . . 104.03(8) ?
O6 Cu1 O3 C13 . . . . -166.97(8) ?
O3 C13 O4 Cu2 . . . 3_666 72.20(13) ?
C14 C13 O4 Cu2 . . . 3_666 -106.65(11) ?
O6 C15 O5 Cu2 . . . . 18.2(2) ?
C16 C15 O5 Cu2 . . . . -161.45(10) ?
O7 Cu2 O5 C15 . . . . 31.74(12) ?
O7 Cu2 O5 C15 3_666 . . . 99.6(2) ?
N2 Cu2 O5 C15 . . . . -132.83(12) ?
O4 Cu2 O5 C15 3_666 . . . 128.78(12) ?
Cu2 Cu2 O5 C15 3_666 . . . 39.81(14) ?
O5 C15 O6 Cu1 . . . . -25.3(2) ?
C16 C15 O6 Cu1 . . . . 154.29(11) ?
O1 Cu1 O6 C15 . . . . -112.68(13) ?
O7 Cu1 O6 C15 . . . . -19.46(13) ?
O3 Cu1 O6 C15 . . . . 69.66(13) ?
N1 Cu1 O6 C15 . . . . 161.75(13) ?
O5 Cu2 O7 Cu2 . . . 3_666 171.27(4) ?
O7 Cu2 O7 Cu2 3_666 . . 3_666 0.0 ?
N2 Cu2 O7 Cu2 . . . 3_666 -67.85(14) ?
O4 Cu2 O7 Cu2 3_666 . . 3_666 84.82(4) ?
O5 Cu2 O7 Cu1 . . . . -71.85(5) ?
O7 Cu2 O7 Cu1 3_666 . . . 116.87(5) ?
N2 Cu2 O7 Cu1 . . . . 49.02(14) ?
O4 Cu2 O7 Cu1 3_666 . . . -158.31(4) ?
Cu2 Cu2 O7 Cu1 3_666 . . . 116.87(5) ?
O1 Cu1 O7 Cu2 . . . . 156.30(4) ?
O3 Cu1 O7 Cu2 . . . . -43.56(4) ?
N1 Cu1 O7 Cu2 . . . . 81.6(7) ?
O6 Cu1 O7 Cu2 . . . . 61.34(4) ?
O1 Cu1 O7 Cu2 . . . 3_666 -96.24(5) ?
O3 Cu1 O7 Cu2 . . . 3_666 63.90(5) ?
N1 Cu1 O7 Cu2 . . . 3_666 -170.9(6) ?
O6 Cu1 O7 Cu2 . . . 3_666 168.81(5) ?
