#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/53/2015305.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_2015305
loop_
_publ_author_name
'Lu, Li-Ping'
'Yao, Shu-Qin'
'Zhu, Miao-Li'
_publ_section_title
;cis-Diaqua[(E)-2-(2-oxidobenzylideneamino-κ²N,O)benzoato-κO]copper(II):
 tubes built from O---H···O hydrogen-bonding, π--π and
 C---H···π interactions
;
_journal_coeditor_code           GD3011
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m220
_journal_page_last               m222
_journal_paper_doi               10.1107/S0108270106013242
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cu (C14 H9 N O3) (H2 O)2]'
_chemical_formula_moiety         'C14 H13 Cu N O5'
_chemical_formula_sum            'C14 H13 Cu N O5'
_chemical_formula_weight         338.81
_chemical_name_systematic
;
cis-Diaqua[(E)-2-(2-oxidobenzylideneamino-\kO)benzoato-\kO']copper(II)
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            36
_cell_length_a                   46.263(2)
_cell_length_b                   46.263(2)
_cell_length_c                   7.2030(7)
_cell_measurement_reflns_used    1391
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      16.97
_cell_measurement_theta_min      2.33
_cell_volume                     13350.9(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5220
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.491
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.7153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             6228
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0716
_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)+(0.0697P)²+7.9408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                3659
_reflns_number_total             5220
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3011.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2015305
_cod_database_fobs_code          2015305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cu Cu1 0.190904(18) 0.222020(19) 0.97110(10) 0.0251(2) Uani d . 1
O O1 0.16768(10) 0.19144(11) 0.7725(5) 0.0314(10) Uani d . 1
O O2 0.20649(10) 0.24159(10) 1.2173(5) 0.0270(10) Uani d . 1
O O3 0.24209(11) 0.26156(13) 1.4501(6) 0.0452(13) Uani d . 1
O O4 0.14922(10) 0.22217(11) 1.0221(6) 0.0380(12) Uani d . 1
H H4A 0.1359 0.2177 0.9311 0.046 Uiso d R 1
H H4B 0.1484 0.2372 1.0862 0.046 Uiso d R 1
O O5 0.21484(11) 0.26883(10) 0.7888(6) 0.0380(11) Uani d . 1
H H5A 0.2364 0.2791 0.7510 0.046 Uiso d R 1
H H5B 0.2012 0.2604 0.6882 0.046 Uiso d R 1
N N1 0.22883(11) 0.21479(12) 0.9458(6) 0.0214(11) Uani d . 1
C C1 0.16729(16) 0.16270(15) 0.7572(8) 0.0277(15) Uani d . 1
C C2 0.13990(17) 0.13477(18) 0.6774(8) 0.0374(17) Uani d . 1
H H2 0.1214 0.1362 0.6404 0.045 Uiso calc R 1
C C3 0.14000(19) 0.10532(17) 0.6530(9) 0.0438(19) Uani d . 1
H H3 0.1218 0.0873 0.5969 0.053 Uiso calc R 1
C C4 0.1666(2) 0.10199(17) 0.7100(9) 0.0433(19) Uani d . 1
H H4 0.1663 0.0819 0.6935 0.052 Uiso calc R 1
C C5 0.19330(18) 0.12825(16) 0.7903(8) 0.0347(17) Uani d . 1
H H5 0.2108 0.1255 0.8321 0.042 Uiso calc R 1
C C6 0.19551(16) 0.15991(16) 0.8131(8) 0.0284(15) Uani d . 1
C C7 0.22537(16) 0.18693(15) 0.8888(8) 0.0271(14) Uani d . 1
H H7 0.2439 0.1841 0.8975 0.033 Uiso calc R 1
C C8 0.26063(14) 0.24078(14) 1.0005(8) 0.0235(13) Uani d . 1
C C9 0.28862(16) 0.24834(16) 0.8928(9) 0.0331(16) Uani d . 1
H H9 0.2861 0.2362 0.7850 0.040 Uiso calc R 1
C C10 0.32002(16) 0.27355(17) 0.9435(10) 0.0416(18) Uani d . 1
H H10 0.3385 0.2782 0.8708 0.050 Uiso calc R 1
C C11 0.32391(16) 0.29177(17) 1.1018(10) 0.0417(18) Uani d . 1
H H11 0.3450 0.3086 1.1375 0.050 Uiso calc R 1
C C12 0.29639(16) 0.28499(17) 1.2072(9) 0.0363(16) Uani d . 1
H H12 0.2993 0.2975 1.3136 0.044 Uiso calc R 1
C C13 0.26453(15) 0.26009(15) 1.1598(8) 0.0260(14) Uani d . 1
C C14 0.23604(16) 0.25394(15) 1.2861(8) 0.0274(14) Uani d . 1
Cu Cu2 0.125236(18) 0.237059(19) 0.53174(10) 0.0265(2) Uani d . 1
O O6 0.10684(10) 0.20564(11) 0.7302(5) 0.0344(11) Uani d . 1
O O7 0.13891(10) 0.25999(10) 0.2926(5) 0.0274(10) Uani d . 1
O O8 0.13426(14) 0.28805(15) 0.0616(6) 0.0645(17) Uani d . 1
O O9 0.15570(10) 0.22038(11) 0.4856(6) 0.0390(12) Uani d . 1
H H9A 0.1603 0.2095 0.5632 0.047 Uiso d R 1
H H9B 0.1700 0.2268 0.3992 0.047 Uiso d R 1
O O10 0.16392(12) 0.28662(14) 0.7373(6) 0.0585(15) Uani d . 1
H H10A 0.1579 0.2912 0.8344 0.070 Uiso d R 1
H H10B 0.1857 0.2986 0.7308 0.070 Uiso d R 1
N N2 0.09147(12) 0.24974(13) 0.5646(6) 0.0252(12) Uani d . 1
C C15 0.07471(16) 0.18645(16) 0.7482(8) 0.0294(15) Uani d . 1
C C16 0.06151(19) 0.15433(17) 0.8259(8) 0.0402(18) Uani d . 1
H H16 0.0761 0.1469 0.8608 0.048 Uiso calc R 1
C C17 0.0279(2) 0.13366(17) 0.8517(9) 0.0436(19) Uani d . 1
H H17 0.0202 0.1126 0.9030 0.052 Uiso calc R 1
C C18 0.0051(2) 0.14340(18) 0.8032(9) 0.047(2) Uani d . 1
H H18 -0.0176 0.1291 0.8219 0.057 Uiso calc R 1
C C19 0.01661(15) 0.17468(17) 0.7265(8) 0.0354(17) Uani d . 1
H H19 0.0015 0.1816 0.6937 0.042 Uiso calc R 1
C C20 0.05135(15) 0.19640(16) 0.6975(8) 0.0276(15) Uani d . 1
C C21 0.06180(15) 0.22910(16) 0.6232(7) 0.0255(14) Uani d . 1
H H21 0.0459 0.2358 0.6170 0.031 Uiso calc R 1
C C22 0.09928(15) 0.28254(15) 0.5119(8) 0.0265(14) Uani d . 1
C C23 0.08879(17) 0.30033(18) 0.6227(10) 0.0455(19) Uani d . 1
H H23 0.0766 0.2906 0.7300 0.055 Uiso calc R 1
C C24 0.09639(19) 0.3322(2) 0.5743(12) 0.060(2) Uani d . 1
H H24 0.0892 0.3439 0.6478 0.072 Uiso calc R 1
C C25 0.11456(18) 0.34640(19) 0.4175(13) 0.055(2) Uani d . 1
H H25 0.1201 0.3680 0.3852 0.066 Uiso calc R 1
C C26 0.12476(17) 0.32898(18) 0.3072(11) 0.0458(19) Uani d . 1
H H26 0.1365 0.3388 0.1989 0.055 Uiso calc R 1
C C27 0.11800(14) 0.29691(15) 0.3530(8) 0.0264(14) Uani d . 1
C C28 0.13100(15) 0.28052(16) 0.2270(8) 0.0306(15) Uani 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
_geom_angle_publ_flag
O1 Cu1 N1 91.36(18) y
O1 Cu1 O2 163.21(18) y
N1 Cu1 O2 90.52(18) y
O1 Cu1 O4 87.33(18) y
N1 Cu1 O4 170.10(19) y
O2 Cu1 O4 87.96(17) y
O1 Cu1 O5 95.59(17) y
N1 Cu1 O5 93.28(18) y
O2 Cu1 O5 100.96(16) y
O4 Cu1 O5 96.62(17) y
C1 O1 Cu1 121.6(4) ?
C14 O2 Cu1 128.1(4) ?
Cu1 O4 H4A 116.5 ?
Cu1 O4 H4B 123.4 ?
H4A O4 H4B 107.0 ?
Cu1 O5 H5A 123.6 ?
Cu1 O5 H5B 98.6 ?
H5A O5 H5B 109.2 ?
C7 N1 C8 119.8(5) ?
C7 N1 Cu1 122.0(4) ?
C8 N1 Cu1 118.1(4) ?
O1 C1 C2 120.7(6) ?
O1 C1 C6 120.8(5) ?
C2 C1 C6 118.4(6) ?
C3 C2 C1 121.0(7) ?
C3 C2 H2 119.5 ?
C1 C2 H2 119.5 ?
C2 C3 C4 121.2(6) ?
C2 C3 H3 119.4 ?
C4 C3 H3 119.4 ?
C5 C4 C3 119.4(7) ?
C5 C4 H4 120.3 ?
C3 C4 H4 120.3 ?
C4 C5 C6 122.4(7) ?
C4 C5 H5 118.8 ?
C6 C5 H5 118.8 ?
C5 C6 C7 119.0(6) ?
C5 C6 C1 117.4(6) ?
C7 C6 C1 123.7(6) ?
N1 C7 C6 125.5(6) ?
N1 C7 H7 117.2 ?
C6 C7 H7 117.2 ?
C9 C8 C13 119.0(6) ?
C9 C8 N1 119.9(5) ?
C13 C8 N1 121.0(5) ?
C10 C9 C8 121.1(6) ?
C10 C9 H9 119.4 ?
C8 C9 H9 119.4 ?
C11 C10 C9 119.8(6) ?
C11 C10 H10 120.1 ?
C9 C10 H10 120.1 ?
C10 C11 C12 119.7(6) ?
C10 C11 H11 120.2 ?
C12 C11 H11 120.2 ?
C11 C12 C13 122.1(6) ?
C11 C12 H12 118.9 ?
C13 C12 H12 118.9 ?
C12 C13 C8 118.3(6) ?
C12 C13 C14 118.3(5) ?
C8 C13 C14 123.3(5) ?
O3 C14 O2 122.5(6) ?
O3 C14 C13 118.4(6) ?
O2 C14 C13 119.0(5) ?
O6 Cu2 N2 91.10(19) y
O6 Cu2 O9 87.79(17) y
N2 Cu2 O9 174.2(2) y
O6 Cu2 O7 166.71(19) y
N2 Cu2 O7 91.97(18) y
O9 Cu2 O7 87.86(17) y
O6 Cu2 O10 95.44(17) y
N2 Cu2 O10 88.08(18) y
O9 Cu2 O10 97.68(17) y
O7 Cu2 O10 97.59(16) y
C15 O6 Cu2 121.1(4) ?
C28 O7 Cu2 126.8(4) ?
Cu2 O9 H9A 124.7 ?
Cu2 O9 H9B 125.3 ?
H9A O9 H9B 108.2 ?
Cu2 O10 H10A 123.4 ?
Cu2 O10 H10B 127.2 ?
H10A O10 H10B 108.3 ?
C21 N2 C22 119.0(5) ?
C21 N2 Cu2 122.4(4) ?
C22 N2 Cu2 118.5(4) ?
O6 C15 C16 120.2(6) ?
O6 C15 C20 123.3(6) ?
C16 C15 C20 116.5(6) ?
C17 C16 C15 122.1(7) ?
C17 C16 H16 119.0 ?
C15 C16 H16 119.0 ?
C16 C17 C18 121.5(7) ?
C16 C17 H17 119.2 ?
C18 C17 H17 119.2 ?
C17 C18 C19 119.0(7) ?
C17 C18 H18 120.5 ?
C19 C18 H18 120.5 ?
C18 C19 C20 120.4(7) ?
C18 C19 H19 119.8 ?
C20 C19 H19 119.8 ?
C15 C20 C19 120.6(6) ?
C15 C20 C21 121.8(6) ?
C19 C20 C21 117.6(6) ?
N2 C21 C20 124.9(5) ?
N2 C21 H21 117.5 ?
C20 C21 H21 117.5 ?
C27 C22 C23 120.4(6) ?
C27 C22 N2 119.7(5) ?
C23 C22 N2 119.9(6) ?
C24 C23 C22 120.6(7) ?
C24 C23 H23 119.7 ?
C22 C23 H23 119.7 ?
C25 C24 C23 119.4(7) ?
C25 C24 H24 120.3 ?
C23 C24 H24 120.3 ?
C24 C25 C26 120.4(7) ?
C24 C25 H25 119.8 ?
C26 C25 H25 119.8 ?
C25 C26 C27 121.9(7) ?
C25 C26 H26 119.1 ?
C27 C26 H26 119.1 ?
C22 C27 C26 117.3(6) ?
C22 C27 C28 125.0(5) ?
C26 C27 C28 117.7(6) ?
O8 C28 O7 122.2(6) ?
O8 C28 C27 118.0(6) ?
O7 C28 C27 119.7(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.919(4) y
Cu1 N1 1.952(4) y
Cu1 O2 1.957(4) y
Cu1 O4 1.967(4) y
Cu1 O5 2.290(4) y
Cu1 Cu2 4.6740(10) y
O1 C1 1.325(7) ?
O2 C14 1.288(7) ?
O3 C14 1.225(7) ?
O4 H4A 0.8505 ?
O4 H4B 0.8536 ?
O5 H5A 0.9042 ?
O5 H5B 0.9097 ?
N1 C7 1.284(7) ?
N1 C8 1.413(7) ?
C1 C2 1.403(9) ?
C1 C6 1.433(9) ?
C2 C3 1.376(9) ?
C2 H2 0.9300 ?
C3 C4 1.379(10) ?
C3 H3 0.9300 ?
C4 C5 1.354(9) ?
C4 H4 0.9300 ?
C5 C6 1.426(8) ?
C5 H5 0.9300 ?
C6 C7 1.429(9) ?
C7 H7 0.9300 ?
C8 C9 1.396(8) ?
C8 C13 1.409(8) ?
C9 C10 1.382(9) ?
C9 H9 0.9300 ?
C10 C11 1.376(9) ?
C10 H10 0.9300 ?
C11 C12 1.377(9) ?
C11 H11 0.9300 ?
C12 C13 1.385(8) ?
C12 H12 0.9300 ?
C13 C14 1.507(8) ?
Cu2 O6 1.909(4) y
Cu2 N2 1.938(5) y
Cu2 O9 1.944(4) y
Cu2 O7 1.955(4) y
Cu2 O10 2.559(5) y
O6 C15 1.302(7) ?
O7 C28 1.267(7) ?
O8 C28 1.229(7) ?
O9 H9A 0.8480 ?
O9 H9B 0.8458 ?
O10 H10A 0.8187 ?
O10 H10B 0.8742 ?
N2 C21 1.290(7) ?
N2 C22 1.424(7) ?
C15 C16 1.410(9) ?
C15 C20 1.418(8) ?
C16 C17 1.372(10) ?
C16 H16 0.9300 ?
C17 C18 1.382(10) ?
C17 H17 0.9300 ?
C18 C19 1.383(9) ?
C18 H18 0.9300 ?
C19 C20 1.422(8) ?
C19 H19 0.9300 ?
C20 C21 1.442(8) ?
C21 H21 0.9300 ?
C22 C27 1.388(8) ?
C22 C23 1.396(8) ?
C23 C24 1.379(10) ?
C23 H23 0.9300 ?
C24 C25 1.364(11) ?
C24 H24 0.9300 ?
C25 C26 1.373(10) ?
C25 H25 0.9300 ?
C26 C27 1.394(9) ?
C26 H26 0.9300 ?
C27 C28 1.489(8) ?
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
_geom_hbond_publ_flag
O10 H10B O5 . 0.87 2.40 2.882(7) 115 yes
O10 H10A O8 1_556 0.82 1.93 2.727(6) 163 yes
O9 H9B O2 1_554 0.85 1.97 2.813(5) 174 yes
O9 H9A O1 . 0.85 1.84 2.667(6) 166 yes
O5 H5A O3 1_554 0.90 2.37 2.842(6) 112 yes
O4 H4B O7 1_556 0.85 1.99 2.814(6) 161 yes
O4 H4A O6 . 0.85 1.86 2.711(6) 177 yes
C23 H23 Cg3 12_557 0.93 2.87 3.618(9) 139 yes
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
N1 Cu1 O1 C1 42.3(4)
O2 Cu1 O1 C1 -54.0(8)
O4 Cu1 O1 C1 -127.8(4)
O5 Cu1 O1 C1 135.8(4)
O1 Cu1 O2 C14 116.5(7)
N1 Cu1 O2 C14 20.0(5)
O4 Cu1 O2 C14 -169.8(5)
O5 Cu1 O2 C14 -73.4(5)
O1 Cu1 N1 C7 -30.0(5)
O2 Cu1 N1 C7 133.3(5)
O5 Cu1 N1 C7 -125.7(5)
O1 Cu1 N1 C8 152.9(4)
O2 Cu1 N1 C8 -43.8(4)
O5 Cu1 N1 C8 57.2(4)
Cu1 O1 C1 C2 149.6(4)
Cu1 O1 C1 C6 -33.6(7)
O1 C1 C2 C3 176.9(6)
C6 C1 C2 C3 0.0(9)
C1 C2 C3 C4 1.6(10)
C2 C3 C4 C5 -0.5(10)
C3 C4 C5 C6 -2.1(10)
C4 C5 C6 C7 -176.2(6)
C4 C5 C6 C1 3.6(9)
O1 C1 C6 C5 -179.3(5)
C2 C1 C6 C5 -2.4(8)
O1 C1 C6 C7 0.4(9)
C2 C1 C6 C7 177.3(6)
C8 N1 C7 C6 -173.7(5)
Cu1 N1 C7 C6 9.3(8)
C5 C6 C7 N1 -167.6(6)
C1 C6 C7 N1 12.7(9)
C7 N1 C8 C9 44.1(8)
Cu1 N1 C8 C9 -138.7(5)
C7 N1 C8 C13 -138.0(6)
Cu1 N1 C8 C13 39.1(7)
C13 C8 C9 C10 2.3(9)
N1 C8 C9 C10 -179.8(6)
C8 C9 C10 C11 -0.5(11)
C9 C10 C11 C12 -0.8(11)
C10 C11 C12 C13 0.3(11)
C11 C12 C13 C8 1.5(10)
C11 C12 C13 C14 178.5(6)
C9 C8 C13 C12 -2.8(9)
N1 C8 C13 C12 179.4(5)
C9 C8 C13 C14 -179.7(5)
N1 C8 C13 C14 2.5(9)
Cu1 O2 C14 O3 -170.2(5)
Cu1 O2 C14 C13 11.4(8)
C12 C13 C14 O3 -25.6(9)
C8 C13 C14 O3 151.3(6)
C12 C13 C14 O2 152.9(6)
C8 C13 C14 O2 -30.2(9)
N2 Cu2 O6 C15 42.2(5)
O9 Cu2 O6 C15 -132.1(5)
O7 Cu2 O6 C15 -61.1(9)
O10 Cu2 O6 C15 130.4(4)
O6 Cu2 O7 C28 116.2(8)
N2 Cu2 O7 C28 12.9(5)
O9 Cu2 O7 C28 -172.9(5)
O10 Cu2 O7 C28 -75.4(5)
O6 Cu2 N2 C21 -31.0(5)
O7 Cu2 N2 C21 136.1(5)
O10 Cu2 N2 C21 -126.4(5)
O6 Cu2 N2 C22 152.6(4)
O7 Cu2 N2 C22 -40.3(4)
O10 Cu2 N2 C22 57.2(4)
Cu2 O6 C15 C16 148.9(5)
Cu2 O6 C15 C20 -32.9(7)
O6 C15 C16 C17 178.3(6)
C20 C15 C16 C17 -0.1(9)
C15 C16 C17 C18 -0.3(10)
C16 C17 C18 C19 0.2(10)
C17 C18 C19 C20 0.2(9)
O6 C15 C20 C19 -177.9(5)
C16 C15 C20 C19 0.5(8)
O6 C15 C20 C21 -0.7(9)
C16 C15 C20 C21 177.6(5)
C18 C19 C20 C15 -0.6(9)
C18 C19 C20 C21 -177.8(6)
C22 N2 C21 C20 -173.7(5)
Cu2 N2 C21 C20 9.9(8)
C15 C20 C21 N2 13.2(9)
C19 C20 C21 N2 -169.6(5)
C21 N2 C22 C27 -137.8(6)
Cu2 N2 C22 C27 38.8(7)
C21 N2 C22 C23 43.8(8)
Cu2 N2 C22 C23 -139.7(5)
C27 C22 C23 C24 1.0(10)
N2 C22 C23 C24 179.5(6)
C22 C23 C24 C25 -0.5(12)
C23 C24 C25 C26 1.0(12)
C24 C25 C26 C27 -2.0(12)
C23 C22 C27 C26 -1.9(9)
N2 C22 C27 C26 179.6(6)
C23 C22 C27 C28 178.8(6)
N2 C22 C27 C28 0.4(9)
C25 C26 C27 C22 2.5(10)
C25 C26 C27 C28 -178.3(6)
Cu2 O7 C28 O8 -163.3(5)
Cu2 O7 C28 C27 18.1(8)
C22 C27 C28 O8 149.7(7)
C26 C27 C28 O8 -29.5(9)
C22 C27 C28 O7 -31.7(9)
C26 C27 C28 O7 149.1(6)
