#------------------------------------------------------------------------------
#$Date: 2019-11-23 05:00:48 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232181 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347138.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_4347138
loop_
_publ_author_name
'Fernandes, Tamires S.'
'Vilela, Ramon S.'
'Valdo, Ana K.'
'Martins, Felipe T.'
'García-España, Enrique'
'Inclán, Mario'
'Cano, Joan'
'Lloret, Francesc'
'Julve, Miguel'
'Stumpf, Humberto O.'
'Cangussu, Danielle'
_publ_section_title
;
 Dicopper(II) Metallacyclophanes with N,N'-2,6-Pyridinebis(oxamate):
 Solution Study, Synthesis, Crystal Structures, and Magnetic Properties.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2390
_journal_page_last               2401
_journal_paper_doi               10.1021/acs.inorgchem.5b02786
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C34 H62 Cu2 N10 O16'
_chemical_formula_weight         994.04
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 116.624(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.407(3)
_cell_length_b                   15.961(2)
_cell_length_c                   16.0589(18)
_cell_measurement_reflns_used    11576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      5.91
_cell_volume                     5134.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  KappaCCD
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            11576
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         5.91
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst., A51, 33-38'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.303
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0938
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3062
_refine_ls_wR_factor_ref         0.3389
_reflns_number_gt                3601
_reflns_number_total             5344
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic5b02786_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        5134.4(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4347138
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
C1C C 0.8154(4) 0.4570(5) 0.4088(6) 0.102(2) Uani 1 1 d U . .
H1C1 H 0.8585 0.4323 0.4266 0.153 Uiso 1 1 calc R . .
H1C2 H 0.8135 0.4797 0.4629 0.153 Uiso 1 1 calc R . .
H1C3 H 0.8082 0.5010 0.3646 0.153 Uiso 1 1 calc R . .
C2C C 0.7775(6) 0.3255(6) 0.4349(7) 0.132(3) Uani 1 1 d U . .
H2C1 H 0.8224 0.3057 0.4556 0.198 Uiso 1 1 calc R . .
H2C2 H 0.7468 0.2803 0.4060 0.198 Uiso 1 1 calc R . .
H2C3 H 0.7720 0.3460 0.4872 0.198 Uiso 1 1 calc R . .
C4C C 0.6947(6) 0.4266(11) 0.3382(12) 0.209(6) Uani 1 1 d U . .
H4C1 H 0.6856 0.4707 0.2935 0.313 Uiso 1 1 calc R . .
H4C2 H 0.6914 0.4480 0.3919 0.313 Uiso 1 1 calc R . .
H4C3 H 0.6629 0.3822 0.3109 0.313 Uiso 1 1 calc R . .
C3C C 0.7699(10) 0.3603(8) 0.2826(8) 0.185(6) Uani 1 1 d U . .
H3C1 H 0.8146 0.3408 0.3010 0.278 Uiso 1 1 calc R . .
H3C2 H 0.7596 0.4042 0.2375 0.278 Uiso 1 1 calc R . .
H3C3 H 0.7391 0.3148 0.2559 0.278 Uiso 1 1 calc R . .
C9 C 0.9461(4) 0.7432(4) 0.4596(5) 0.0888(17) Uani 1 1 d U . .
C8 C 0.9981(3) 0.6826(3) 0.4591(4) 0.0694(12) Uani 1 1 d U . .
C7 C 0.7533(3) 0.6037(6) 0.2006(5) 0.0989(19) Uani 1 1 d U . .
C6 C 0.7924(3) 0.5568(5) 0.1573(4) 0.0913(17) Uani 1 1 d U . .
N1C N 0.7642(3) 0.3934(4) 0.3672(4) 0.1005(17) Uani 1 1 d U . .
N3 N 0.9744(2) 0.6317(2) 0.3857(3) 0.0569(9) Uani 1 1 d U . .
N2 N 0.8564(2) 0.5741(3) 0.1993(3) 0.0705(11) Uani 1 1 d U . .
O6 O 0.8909(3) 0.7426(3) 0.3908(4) 0.0981(13) Uani 1 1 d U . .
O5 O 0.9635(4) 0.7912(4) 0.5273(5) 0.143(2) Uani 1 1 d U . .
O2 O 0.6921(3) 0.5860(6) 0.1733(4) 0.148(3) Uani 1 1 d U . .
O1 O 0.7628(3) 0.5091(5) 0.0902(4) 0.137(2) Uani 1 1 d U . .
O3 O 0.7840(3) 0.6567(3) 0.2620(4) 0.0992(14) Uani 1 1 d U . .
O4 O 1.0565(3) 0.6806(3) 0.5250(3) 0.0996(14) Uani 1 1 d U . .
Cu1 Cu 0.88082(3) 0.65546(4) 0.30119(4) 0.0690(4) Uani 1 1 d U . .
N1 N 0.9372(2) 0.5979(2) 0.1501(2) 0.0569(9) Uani 1 1 d U . .
C1 C 0.9004(3) 0.5418(3) 0.1658(3) 0.0629(11) Uani 1 1 d U . .
C5 C 1.0170(2) 0.5707(3) 0.3764(3) 0.0561(10) Uani 1 1 d U . .
C4 C 1.0098(3) 0.4877(3) 0.3916(3) 0.0640(11) Uani 1 1 d U . .
H4 H 0.9794 0.4708 0.4130 0.077 Uiso 1 1 calc R . .
C2 C 0.9061(3) 0.4563(3) 0.1547(4) 0.0810(16) Uani 1 1 d U . .
H2 H 0.8796 0.4183 0.1671 0.097 Uiso 1 1 calc R . .
C3 C 1.0489(4) 0.4293(4) 0.3745(4) 0.0844(17) Uani 1 1 d U . .
H3 H 1.0443 0.3724 0.3828 0.101 Uiso 1 1 calc R . .
O1W O 0.9019(4) 0.7576(3) 0.1948(5) 0.128(2) Uani 1 1 d . . .
H1W H 0.9189 0.7905 0.2409 0.192 Uiso 1 1 d R . .
H2W H 0.9244 0.7414 0.1681 0.192 Uiso 1 1 d R . .
N3C N 0.7500 0.7500 0.5000 0.109(3) Uani 1 2 d SU . .
O2W O 0.5993(12) 0.7481(11) 0.2025(6) 0.364(13) Uani 1 1 d . . .
H3W H 0.5700 0.7797 0.1584 0.546 Uiso 1 1 d R . .
H4W H 0.5754 0.6965 0.1860 0.546 Uiso 1 1 d R . .
N2C N 0.4499(5) 0.5212(7) 0.5279(9) 0.104(3) Uani 0.50 1 d PDU A -1
C5C C 0.4274(12) 0.6118(9) 0.5240(14) 0.152(8) Uani 0.50 1 d PDU A -1
H5C1 H 0.4385 0.6310 0.5859 0.229 Uiso 0.50 1 calc PR A -1
H5C2 H 0.3799 0.6152 0.4865 0.229 Uiso 0.50 1 calc PR A -1
H5C3 H 0.4494 0.6461 0.4972 0.229 Uiso 0.50 1 calc PR A -1
C7C C 0.3994(9) 0.4624(10) 0.5359(19) 0.145(7) Uani 0.50 1 d PDU A -1
H7C1 H 0.4031 0.4654 0.5977 0.218 Uiso 0.50 1 calc PR A -1
H7C2 H 0.4080 0.4061 0.5232 0.218 Uiso 0.50 1 calc PR A -1
H7C3 H 0.3552 0.4786 0.4917 0.218 Uiso 0.50 1 calc PR A -1
C8C C 0.5188(10) 0.525(3) 0.602(2) 0.249(14) Uani 0.50 1 d PDU A -1
H8C1 H 0.5185 0.5411 0.6594 0.373 Uiso 0.50 1 calc PR A -1
H8C2 H 0.5433 0.5662 0.5857 0.373 Uiso 0.50 1 calc PR A -1
H8C3 H 0.5396 0.4715 0.6089 0.373 Uiso 0.50 1 calc PR A -1
C6C C 0.4408(18) 0.4996(17) 0.4392(14) 0.176(9) Uani 0.50 1 d PDU A -1
H6C1 H 0.3939 0.4970 0.3978 0.263 Uiso 0.50 1 calc PR A -1
H6C2 H 0.4607 0.4458 0.4413 0.263 Uiso 0.50 1 calc PR A -1
H6C3 H 0.4615 0.5409 0.4172 0.263 Uiso 0.50 1 calc PR A -1
C9C C 0.6945(13) 0.797(2) 0.4507(17) 0.169(8) Uani 0.50 1 d PU . 2
H9A H 0.7073 0.8464 0.4288 0.253 Uiso 0.50 1 d PR . 2
H9B H 0.6646 0.7641 0.3984 0.253 Uiso 0.50 1 d PR . 2
H9C H 0.6726 0.8124 0.4878 0.253 Uiso 0.50 1 d PR . 2
C10C C 0.7878(12) 0.719(2) 0.4612(15) 0.177(8) Uani 0.50 1 d PU . 2
H10A H 0.8242 0.6919 0.5123 0.265 Uiso 0.50 1 d PR . 2
H10B H 0.8049 0.7576 0.4318 0.265 Uiso 0.50 1 d PR . 2
H10C H 0.7613 0.6770 0.4168 0.265 Uiso 0.50 1 d PR . 2
C11C C 0.7056(15) 0.732(2) 0.4059(16) 0.191(9) Uani 0.50 1 d PU . 1
H11A H 0.6849 0.6826 0.4156 0.286 Uiso 0.50 1 d PR . 1
H11B H 0.7217 0.7199 0.3609 0.286 Uiso 0.50 1 d PR . 1
H11C H 0.6736 0.7765 0.3836 0.286 Uiso 0.50 1 d PR . 1
C12C C 0.7586(19) 0.820(2) 0.449(2) 0.190(9) Uani 0.50 1 d PU . 1
H12A H 0.7255 0.8143 0.3858 0.284 Uiso 0.50 1 d PR . 1
H12B H 0.8023 0.8174 0.4525 0.284 Uiso 0.50 1 d PR . 1
H12C H 0.7528 0.8722 0.4740 0.284 Uiso 0.50 1 d PR . 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1C C1C H1C1 109.5 . .
N1C C1C H1C2 109.5 . .
H1C1 C1C H1C2 109.5 . .
N1C C1C H1C3 109.5 . .
H1C1 C1C H1C3 109.5 . .
H1C2 C1C H1C3 109.5 . .
N1C C2C H2C1 109.5 . .
N1C C2C H2C2 109.5 . .
H2C1 C2C H2C2 109.5 . .
N1C C2C H2C3 109.5 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
N1C C4C H4C1 109.5 . .
N1C C4C H4C2 109.5 . .
H4C1 C4C H4C2 109.5 . .
N1C C4C H4C3 109.5 . .
H4C1 C4C H4C3 109.5 . .
H4C2 C4C H4C3 109.5 . .
N1C C3C H3C1 109.5 . .
N1C C3C H3C2 109.5 . .
H3C1 C3C H3C2 109.5 . .
N1C C3C H3C3 109.5 . .
H3C1 C3C H3C3 109.5 . .
H3C2 C3C H3C3 109.5 . .
O6 C9 O5 125.6(7) . .
O6 C9 C8 117.1(5) . .
O5 C9 C8 117.3(8) . .
O4 C8 N3 125.5(5) . .
O4 C8 C9 121.4(5) . .
N3 C8 C9 113.0(5) . .
O3 C7 O2 123.4(8) . .
O3 C7 C6 117.7(6) . .
O2 C7 C6 118.8(8) . .
O1 C6 N2 127.8(7) . .
O1 C6 C7 120.0(6) . .
N2 C6 C7 112.2(6) . .
C1C N1C C2C 108.6(6) . .
C1C N1C C4C 113.0(9) . .
C2C N1C C4C 109.1(9) . .
C1C N1C C3C 106.9(8) . .
C2C N1C C3C 109.6(8) . .
C4C N1C C3C 109.7(12) . .
C8 N3 C5 119.4(4) . .
C8 N3 Cu1 112.0(4) . .
C5 N3 Cu1 128.5(3) . .
C6 N2 C1 120.9(5) . .
C6 N2 Cu1 113.5(4) . .
C1 N2 Cu1 125.2(3) . .
C9 O6 Cu1 113.8(4) . .
C7 O3 Cu1 112.6(5) . .
O6 Cu1 N3 83.8(2) . .
O6 Cu1 N2 171.0(2) . .
N3 Cu1 N2 105.15(17) . .
O6 Cu1 O3 88.6(2) . .
N3 Cu1 O3 155.2(2) . .
N2 Cu1 O3 83.4(2) . .
C1 N1 C5 118.1(4) . 2_755
N1 C1 C2 123.0(5) . .
N1 C1 N2 115.3(4) . .
C2 C1 N2 121.7(5) . .
N1 C5 C4 122.4(4) 2_755 .
N1 C5 N3 117.2(4) 2_755 .
C4 C5 N3 120.4(4) . .
C5 C4 C3 118.6(5) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C3 C2 C1 118.7(5) 2_755 .
C3 C2 H2 120.7 2_755 .
C1 C2 H2 120.7 . .
C2 C3 C4 119.1(5) 2_755 .
C2 C3 H3 120.4 2_755 .
C4 C3 H3 120.4 . .
H1W O1W H2W 120.2 . .
C10C N3C C10C 180.000(9) . 7_666
C10C N3C C9C 57.8(14) . 7_666
C10C N3C C9C 122.2(14) 7_666 7_666
C10C N3C C9C 122.2(14) . .
C10C N3C C9C 57.8(14) 7_666 .
C9C N3C C9C 180.000(10) 7_666 .
C10C N3C C11C 73.6(17) . .
C10C N3C C11C 106.4(17) 7_666 .
C9C N3C C11C 122.0(15) 7_666 .
C9C N3C C11C 58.0(15) . .
C10C N3C C11C 106.4(17) . 7_666
C10C N3C C11C 73.6(17) 7_666 7_666
C9C N3C C11C 58.0(15) 7_666 7_666
C9C N3C C11C 122.0(15) . 7_666
C11C N3C C11C 180.000(9) . 7_666
C10C N3C C12C 104.1(19) . 7_666
C10C N3C C12C 75.9(19) 7_666 7_666
C9C N3C C12C 64.3(17) 7_666 7_666
C9C N3C C12C 115.7(17) . 7_666
C11C N3C C12C 104(2) . 7_666
C11C N3C C12C 76(2) 7_666 7_666
C10C N3C C12C 75.9(19) . .
C10C N3C C12C 104.1(19) 7_666 .
C9C N3C C12C 115.7(17) 7_666 .
C9C N3C C12C 64.3(17) . .
C11C N3C C12C 76(2) . .
C11C N3C C12C 104(2) 7_666 .
C12C N3C C12C 180(2) 7_666 .
H3W O2W H4W 98.6 . .
C6C N2C C8C 117.4(19) . .
C6C N2C C7C 99.2(19) . .
C8C N2C C7C 120.9(18) . .
C6C N2C C5C 107.4(17) . .
C8C N2C C5C 101(2) . .
C7C N2C C5C 110.1(14) . .
N2C C5C H5C1 109.5 . .
N2C C5C H5C2 109.5 . .
H5C1 C5C H5C2 109.5 . .
N2C C5C H5C3 109.5 . .
H5C1 C5C H5C3 109.5 . .
H5C2 C5C H5C3 109.5 . .
N2C C7C H7C1 109.5 . .
N2C C7C H7C2 109.5 . .
H7C1 C7C H7C2 109.5 . .
N2C C7C H7C3 109.5 . .
H7C1 C7C H7C3 109.5 . .
H7C2 C7C H7C3 109.5 . .
N2C C8C H8C1 109.5 . .
N2C C8C H8C2 109.5 . .
H8C1 C8C H8C2 109.5 . .
N2C C8C H8C3 109.5 . .
H8C1 C8C H8C3 109.5 . .
H8C2 C8C H8C3 109.5 . .
N2C C6C H6C1 109.5 . .
N2C C6C H6C2 109.5 . .
H6C1 C6C H6C2 109.5 . .
N2C C6C H6C3 109.5 . .
H6C1 C6C H6C3 109.5 . .
H6C2 C6C H6C3 109.5 . .
C10C C9C N3C 60.8(11) 7_666 .
C10C C9C H9A 123.6 7_666 .
N3C C9C H9A 108.7 . .
C10C C9C H9B 126.7 7_666 .
N3C C9C H9B 107.9 . .
H9A C9C H9B 109.5 . .
C10C C9C H9C 51.0 7_666 .
N3C C9C H9C 111.7 . .
H9A C9C H9C 109.5 . .
H9B C9C H9C 109.5 . .
C10C C9C H11C 149.1 7_666 .
N3C C9C H11C 107.9 . .
H9A C9C H11C 86.9 . .
H9C C9C H11C 128.4 . .
C10C C9C H12A 140.0 7_666 .
N3C C9C H12A 85.4 . .
H9A C9C H12A 45.0 . .
H9B C9C H12A 81.6 . .
H9C C9C H12A 154.1 . .
H11C C9C H12A 57.6 . .
C9C C10C N3C 61.4(12) 7_666 .
N3C C10C H10A 103.9 . .
C9C C10C H10B 131.2 7_666 .
N3C C10C H10B 117.2 . .
H10A C10C H10B 109.5 . .
C9C C10C H10C 117.4 7_666 .
N3C C10C H10C 107.1 . .
H10A C10C H10C 109.5 . .
H10B C10C H10C 109.5 . .
N3C C11C C12C 52.4(14) . .
N3C C11C H9B 100.8 . .
C12C C11C H9B 93.2 . .
N3C C11C H10C 80.9 . .
C12C C11C H10C 92.4 . .
H9B C11C H10C 174.1 . .
N3C C11C H11A 98.9 . .
C12C C11C H11A 150.9 . .
H9B C11C H11A 87.5 . .
H10C C11C H11A 86.6 . .
N3C C11C H11B 121.6 . .
C12C C11C H11B 92.4 . .
H9B C11C H11B 129.5 . .
H10C C11C H11B 52.2 . .
H11A C11C H11B 109.5 . .
N3C C11C H11C 107.2 . .
C12C C11C H11C 79.3 . .
H10C C11C H11C 160.0 . .
H11A C11C H11C 109.5 . .
H11B C11C H11C 109.5 . .
N3C C11C H12A 85.0 . .
H9B C11C H12A 82.3 . .
H10C C11C H12A 103.5 . .
H11A C11C H12A 169.6 . .
H11B C11C H12A 76.0 . .
H11C C11C H12A 60.1 . .
N3C C12C C11C 51.3(14) . .
N3C C12C H9A 94.7 . .
C11C C12C H9A 76.6 . .
N3C C12C H10B 83.1 . .
C11C C12C H10B 78.9 . .
H9A C12C H10B 150.0 . .
N3C C12C H12A 107.3 . .
C11C C12C H12A 56.4 . .
H9A C12C H12A 61.5 . .
H10B C12C H12A 90.5 . .
N3C C12C H12B 109.5 . .
C11C C12C H12B 118.7 . .
H9A C12C H12B 155.8 . .
H12A C12C H12B 109.5 . .
N3C C12C H12C 111.6 . .
C11C C12C H12C 131.8 . .
H9A C12C H12C 58.9 . .
H10B C12C H12C 149.0 . .
H12A C12C H12C 109.5 . .
H12B C12C H12C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1C N1C 1.452(9) .
C1C H1C1 0.9600 .
C1C H1C2 0.9600 .
C1C H1C3 0.9600 .
C2C N1C 1.468(10) .
C2C H2C1 0.9600 .
C2C H2C2 0.9600 .
C2C H2C3 0.9600 .
C4C N1C 1.507(14) .
C4C H4C1 0.9600 .
C4C H4C2 0.9600 .
C4C H4C3 0.9600 .
C3C N1C 1.515(13) .
C3C H3C1 0.9600 .
C3C H3C2 0.9600 .
C3C H3C3 0.9600 .
C9 O6 1.236(9) .
C9 O5 1.241(8) .
C9 C8 1.517(9) .
C8 O4 1.263(7) .
C8 N3 1.330(6) .
C7 O3 1.245(10) .
C7 O2 1.270(8) .
C7 C6 1.535(11) .
C6 O1 1.241(9) .
C6 N2 1.313(8) .
N3 C5 1.418(6) .
N3 Cu1 1.957(4) .
N2 C1 1.416(7) .
N2 Cu1 1.964(4) .
O6 Cu1 1.941(5) .
O3 Cu1 1.969(5) .
N1 C1 1.316(6) .
N1 C5 1.347(6) 2_755
C1 C2 1.389(7) .
C5 N1 1.347(6) 2_755
C5 C4 1.370(6) .
C4 C3 1.389(8) .
C4 H4 0.9300 .
C2 C3 1.359(9) 2_755
C2 H2 0.9300 .
C3 C2 1.359(9) 2_755
C3 H3 0.9300 .
O1W H1W 0.8468 .
O1W H2W 0.8351 .
N3C C10C 1.352(16) .
N3C C10C 1.352(16) 7_666
N3C C9C 1.360(17) 7_666
N3C C9C 1.360(17) .
N3C C11C 1.42(2) .
N3C C11C 1.42(2) 7_666
N3C C12C 1.44(3) 7_666
N3C C12C 1.44(3) .
O2W H3W 0.8769 .
O2W H4W 0.9530 .
N2C C6C 1.390(17) .
N2C C8C 1.467(16) .
N2C C7C 1.519(15) .
N2C C5C 1.523(15) .
C5C H5C1 0.9600 .
C5C H5C2 0.9600 .
C5C H5C3 0.9600 .
C7C H7C1 0.9600 .
C7C H7C2 0.9600 .
C7C H7C3 0.9600 .
C8C H8C1 0.9600 .
C8C H8C2 0.9600 .
C8C H8C3 0.9600 .
C6C H6C1 0.9600 .
C6C H6C2 0.9600 .
C6C H6C3 0.9600 .
C9C C10C 1.31(3) 7_666
C9C H9A 0.9600 .
C9C H9B 0.9600 .
C9C H9C 0.9600 .
C10C C9C 1.31(3) 7_666
C10C H10A 0.9600 .
C10C H10B 0.9600 .
C10C H10C 0.9600 .
C11C C12C 1.77(5) .
C11C H11A 0.9600 .
C11C H11B 0.9600 .
C11C H11C 0.9600 .
C12C H12A 0.9600 .
C12C H12B 0.9600 .
C12C H12C 0.9600 .
