#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/91/2219132.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_2219132
loop_
_publ_author_name
'Huang, Miao-Ling'
'Xie, Qing-Fan'
'Xian, Jing-Chun'
'Chen, Yan-Min'
'Zhou, Zi-Qiao'
_publ_section_title
;
 A dinuclear copper complex:
 bis(μ-4-aminobenzoato)bis[aqua(1,10-phenanthroline)copper(II)]
 dichloride bis(4-aminobenzoic acid) dihydrate
;
_journal_coeditor_code           PV2085
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1086
_journal_paper_doi               10.1107/S1600536808023647
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Cu2 (C7 H6 N O2)2 (C12 H8 N2)2 (H2 O)2], 2C7 H7 N O2, 2H2 O'
_chemical_formula_moiety
'C38 H32 Cu2 N6 O6 2+,, 2(Cl -) 2(C7 H6 N O2), 2(H2 O)'
_chemical_formula_sum            'C52 H48 Cl2 Cu2 N8 O12'
_chemical_formula_weight         1174.96
_chemical_name_systematic
;
bis(μ-4-aminobenzoato)bis[aqua(1,10-phenanthroline)copper(II)] dichloride
bis(4-aminobenzoic acid) dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 110.3070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.748(2)
_cell_length_b                   10.0988(8)
_cell_length_c                   20.9156(17)
_cell_measurement_reflns_used    5516
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.29
_cell_volume                     5100.5(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ & ω scans'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18514
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.011
_exptl_absorpt_correction_T_max  0.7079
_exptl_absorpt_correction_T_min  0.6377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0477P)²+4.1583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3886
_reflns_number_total             4744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pv2085.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2219132
_cod_database_fobs_code          2219132
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_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 0.018177(11) -0.03851(3) 0.186473(14) 0.03323(10) Uani d . 1
Cl Cl1 0.18713(3) -0.11806(7) 0.16975(4) 0.0568(2) Uani d . 1
O O1 0.2421(2) 0.7015(7) 0.0622(3) 0.117(2) Uani d P 0.50
H H2W 0.2255 0.7481 0.0828 0.176 Uiso d PR 0.50
H H1W 0.2651 0.7497 0.0492 0.176 Uiso d PR 0.50
O O2 0.29142(16) 0.4893(4) 0.10037(19) 0.0606(10) Uani d P 0.50
H H4W 0.2905 0.5658 0.0865 0.091 Uiso d PR 0.50
H H3W 0.2722 0.4821 0.1246 0.091 Uiso d PR 0.50
O O4 0.06914(7) -0.15420(17) 0.25246(9) 0.0441(4) Uani d . 1
O O3 0.05793(6) -0.10211(15) 0.10938(8) 0.0389(4) Uani d . 1
H H5W 0.0910 -0.1233 0.1281 0.058 Uiso d R 1
H H6W 0.0554 -0.0384 0.0830 0.058 Uiso d R 1
O O5 0.04104(7) -0.16729(16) 0.34272(8) 0.0416(4) Uani d . 1
O O6 0.05048(8) 0.10828(17) 0.02418(10) 0.0561(5) Uani d . 1
O O7 0.00758(7) 0.29085(17) -0.02501(9) 0.0500(4) Uani d . 1
N N1 -0.03250(8) 0.10025(19) 0.12729(10) 0.0363(4) Uani d . 1
N N2 0.06502(8) 0.12213(19) 0.22432(10) 0.0367(4) Uani d . 1
N N3 0.26796(11) -0.4815(3) 0.45449(15) 0.0914(11) Uani d . 1
H H3A 0.2899 -0.5052 0.4336 0.110 Uiso calc R 1
H H3B 0.2751 -0.5037 0.4964 0.110 Uiso calc R 1
N N4 0.22137(10) 0.5522(2) 0.18975(12) 0.0609(7) Uani d . 1
H H4A 0.2511 0.5160 0.2169 0.073 Uiso calc R 1
H H4B 0.2188 0.6370 0.1867 0.073 Uiso calc R 1
C C1 0.07507(9) -0.1908(2) 0.31242(12) 0.0338(5) Uani d . 1
C C2 0.12577(9) -0.2661(2) 0.35019(11) 0.0323(5) Uani d . 1
C C3 0.13794(10) -0.2994(3) 0.41806(12) 0.0441(6) Uani d . 1
H H3D 0.1137 -0.2744 0.4400 0.053 Uiso calc R 1
C C4 0.18489(11) -0.3682(3) 0.45348(13) 0.0539(7) Uani d . 1
H H4 0.1925 -0.3883 0.4992 0.065 Uiso calc R 1
C C5 0.22162(11) -0.4085(3) 0.42110(14) 0.0515(7) Uani d . 1
C C6 0.21002(10) -0.3726(2) 0.35347(13) 0.0411(6) Uani d . 1
H H6 0.2343 -0.3967 0.3314 0.049 Uiso calc R 1
C C7 0.16336(10) -0.3024(2) 0.31893(12) 0.0363(5) Uani d . 1
H H7A 0.1566 -0.2785 0.2738 0.044 Uiso calc R 1
C C8 -0.08038(11) 0.0855(3) 0.07639(13) 0.0480(6) Uani d . 1
H H8 -0.0935 0.0003 0.0632 0.058 Uiso calc R 1
C C9 -0.11160(12) 0.1930(3) 0.04215(14) 0.0582(8) Uani d . 1
H H9 -0.1447 0.1792 0.0062 0.070 Uiso calc R 1
C C10 -0.09364(12) 0.3183(3) 0.06132(14) 0.0556(7) Uani d . 1
H H10 -0.1150 0.3903 0.0396 0.067 Uiso calc R 1
C C11 -0.04277(11) 0.3387(2) 0.11407(13) 0.0438(6) Uani d . 1
C C12 -0.01910(14) 0.4660(3) 0.13788(16) 0.0540(7) Uani d . 1
H H12 -0.0383 0.5422 0.1183 0.065 Uiso calc R 1
C C13 0.03050(14) 0.4771(3) 0.18812(16) 0.0553(8) Uani d . 1
H H13 0.0448 0.5608 0.2025 0.066 Uiso calc R 1
C C14 0.06162(11) 0.3625(2) 0.21979(13) 0.0438(6) Uani d . 1
C C15 0.11401(13) 0.3645(3) 0.27098(15) 0.0593(8) Uani d . 1
H H15 0.1308 0.4450 0.2876 0.071 Uiso calc R 1
C C16 0.14047(12) 0.2497(3) 0.29647(15) 0.0612(8) Uani d . 1
H H16 0.1754 0.2516 0.3300 0.073 Uiso calc R 1
C C17 0.11497(11) 0.1290(3) 0.27211(14) 0.0497(7) Uani d . 1
H H17 0.1335 0.0508 0.2898 0.060 Uiso calc R 1
C C18 0.03912(10) 0.2371(2) 0.19804(12) 0.0358(5) Uani d . 1
C C19 -0.01349(10) 0.2252(2) 0.14510(11) 0.0349(5) Uani d . 1
C C20 0.04919(10) 0.2283(2) 0.02199(12) 0.0386(6) Uani d . 1
C C21 0.09205(10) 0.3146(2) 0.06716(12) 0.0364(5) Uani d . 1
C C22 0.08804(10) 0.4523(2) 0.06392(12) 0.0393(5) Uani d . 1
H H22 0.0565 0.4916 0.0335 0.047 Uiso calc R 1
C C23 0.13002(11) 0.5308(2) 0.10500(13) 0.0440(6) Uani d . 1
H H23 0.1265 0.6224 0.1020 0.053 Uiso calc R 1
C C24 0.17799(10) 0.4743(3) 0.15117(12) 0.0422(6) Uani d . 1
C C25 0.18133(11) 0.3366(3) 0.15532(13) 0.0486(6) Uani d . 1
H H25 0.2125 0.2971 0.1865 0.058 Uiso calc R 1
C C26 0.13959(11) 0.2583(3) 0.11425(12) 0.0436(6) Uani d . 1
H H26 0.1429 0.1666 0.1177 0.052 Uiso calc R 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'
Cl Cl 0.1484 0.1585 '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
O4 Cu1 O5 . 2 94.84(7)
O4 Cu1 N2 . . 92.34(8)
O5 Cu1 N2 2 . 164.82(8)
O4 Cu1 N1 . . 172.52(8)
O5 Cu1 N1 2 . 90.13(7)
N2 Cu1 N1 . . 81.56(8)
O4 Cu1 O3 . . 88.54(6)
O5 Cu1 O3 2 . 94.90(6)
N2 Cu1 O3 . . 98.65(7)
N1 Cu1 O3 . . 96.61(7)
H2W O1 H1W . . 111.3
H4W O2 H3W . . 110.4
C1 O4 Cu1 . . 134.68(15)
Cu1 O3 H5W . . 112.1
Cu1 O3 H6W . . 107.4
H5W O3 H6W . . 110.0
C1 O5 Cu1 . 2 124.96(15)
C8 N1 C19 . . 118.0(2)
C8 N1 Cu1 . . 129.48(18)
C19 N1 Cu1 . . 112.46(15)
C17 N2 C18 . . 118.1(2)
C17 N2 Cu1 . . 128.99(18)
C18 N2 Cu1 . . 112.80(15)
C5 N3 H3A . . 120.0
C5 N3 H3B . . 120.0
H3A N3 H3B . . 120.0
C24 N4 H4A . . 120.0
C24 N4 H4B . . 120.0
H4A N4 H4B . . 120.0
O4 C1 O5 . . 125.0(2)
O4 C1 C2 . . 117.4(2)
O5 C1 C2 . . 117.6(2)
C3 C2 C7 . . 118.1(2)
C3 C2 C1 . . 121.0(2)
C7 C2 C1 . . 120.9(2)
C4 C3 C2 . . 121.4(2)
C4 C3 H3D . . 119.3
C2 C3 H3D . . 119.3
C3 C4 C5 . . 120.2(2)
C3 C4 H4 . . 119.9
C5 C4 H4 . . 119.9
N3 C5 C6 . . 120.1(2)
N3 C5 C4 . . 121.6(3)
C6 C5 C4 . . 118.3(2)
C7 C6 C5 . . 120.9(2)
C7 C6 H6 . . 119.6
C5 C6 H6 . . 119.6
C6 C7 C2 . . 121.0(2)
C6 C7 H7A . . 119.5
C2 C7 H7A . . 119.5
N1 C8 C9 . . 122.3(3)
N1 C8 H8 . . 118.9
C9 C8 H8 . . 118.9
C10 C9 C8 . . 119.9(3)
C10 C9 H9 . . 120.1
C8 C9 H9 . . 120.1
C9 C10 C11 . . 119.8(3)
C9 C10 H10 . . 120.1
C11 C10 H10 . . 120.1
C19 C11 C10 . . 116.7(2)
C19 C11 C12 . . 118.4(2)
C10 C11 C12 . . 124.9(3)
C13 C12 C11 . . 121.2(3)
C13 C12 H12 . . 119.4
C11 C12 H12 . . 119.4
C12 C13 C14 . . 121.3(3)
C12 C13 H13 . . 119.3
C14 C13 H13 . . 119.3
C18 C14 C15 . . 116.2(3)
C18 C14 C13 . . 118.5(2)
C15 C14 C13 . . 125.3(3)
C16 C15 C14 . . 120.5(3)
C16 C15 H15 . . 119.8
C14 C15 H15 . . 119.8
C15 C16 C17 . . 119.7(3)
C15 C16 H16 . . 120.2
C17 C16 H16 . . 120.2
N2 C17 C16 . . 122.0(3)
N2 C17 H17 . . 119.0
C16 C17 H17 . . 119.0
N2 C18 C14 . . 123.5(2)
N2 C18 C19 . . 116.3(2)
C14 C18 C19 . . 120.2(2)
N1 C19 C11 . . 123.2(2)
N1 C19 C18 . . 116.5(2)
C11 C19 C18 . . 120.3(2)
O6 C20 O7 . . 120.3(2)
O6 C20 C21 . . 124.4(2)
O7 C20 C21 . . 115.2(2)
C22 C21 C26 . . 118.2(2)
C22 C21 C20 . . 122.4(2)
C26 C21 C20 . . 119.4(2)
C23 C22 C21 . . 121.1(2)
C23 C22 H22 . . 119.5
C21 C22 H22 . . 119.5
C22 C23 C24 . . 120.7(2)
C22 C23 H23 . . 119.6
C24 C23 H23 . . 119.6
N4 C24 C25 . . 120.9(2)
N4 C24 C23 . . 121.0(2)
C25 C24 C23 . . 118.1(2)
C26 C25 C24 . . 121.2(2)
C26 C25 H25 . . 119.4
C24 C25 H25 . . 119.4
C25 C26 C21 . . 120.7(2)
C25 C26 H26 . . 119.6
C21 C26 H26 . . 119.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 O4 . 1.9326(16)
Cu1 O5 2 1.9346(16)
Cu1 N2 . 2.0125(19)
Cu1 N1 . 2.0192(19)
Cu1 O3 . 2.2815(16)
O1 H2W . 0.8467
O1 H1W . 0.8810
O2 H4W . 0.8235
O2 H3W . 0.8250
O4 C1 . 1.265(3)
O3 H5W . 0.8317
O3 H6W . 0.8354
O5 C1 . 1.269(3)
O5 Cu1 2 1.9346(16)
O6 C20 . 1.213(3)
O7 C20 . 1.335(3)
N1 C8 . 1.328(3)
N1 C19 . 1.358(3)
N2 C17 . 1.329(3)
N2 C18 . 1.357(3)
N3 C5 . 1.370(3)
N3 H3A . 0.8600
N3 H3B . 0.8600
N4 C24 . 1.375(3)
N4 H4A . 0.8600
N4 H4B . 0.8600
C1 C2 . 1.480(3)
C2 C3 . 1.385(3)
C2 C7 . 1.392(3)
C3 C4 . 1.368(3)
C3 H3D . 0.9300
C4 C5 . 1.401(4)
C4 H4 . 0.9300
C5 C6 . 1.389(4)
C6 C7 . 1.366(3)
C6 H6 . 0.9300
C7 H7A . 0.9300
C8 C9 . 1.393(4)
C8 H8 . 0.9300
C9 C10 . 1.358(4)
C9 H9 . 0.9300
C10 C11 . 1.404(4)
C10 H10 . 0.9300
C11 C19 . 1.401(3)
C11 C12 . 1.436(4)
C12 C13 . 1.348(4)
C12 H12 . 0.9300
C13 C14 . 1.432(4)
C13 H13 . 0.9300
C14 C18 . 1.401(3)
C14 C15 . 1.401(4)
C15 C16 . 1.356(4)
C15 H15 . 0.9300
C16 C17 . 1.395(4)
C16 H16 . 0.9300
C17 H17 . 0.9300
C18 C19 . 1.426(3)
C20 C21 . 1.465(3)
C21 C22 . 1.394(3)
C21 C26 . 1.398(3)
C22 C23 . 1.375(3)
C22 H22 . 0.9300
C23 C24 . 1.399(3)
C23 H23 . 0.9300
C24 C25 . 1.394(4)
C25 C26 . 1.370(4)
C25 H25 . 0.9300
C26 H26 . 0.9300
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
O1 H2W Cl1 1_565 0.85 2.71 3.549(7) 169.5
O1 H1W O1 7_565 0.88 2.32 2.938(11) 126.8
O2 H4W O1 . 0.82 1.80 2.477(8) 138.3
O2 H3W N4 . 0.83 2.30 3.081(5) 157.1
O3 H5W Cl1 . 0.83 2.32 3.1259(17) 162.6
O3 H6W O6 . 0.84 1.90 2.737(2) 179.0
N3 H3A Cl1 4_545 0.86 2.68 3.475(3) 153.5
N3 H3B O2 6_556 0.86 2.07 2.898(5) 160.8
N4 H4A Cl1 4 0.86 2.71 3.512(3) 155.0
N4 H4B Cl1 1_565 0.86 2.59 3.433(3) 167.0
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
O5 Cu1 O4 C1 2 -79.3(2)
N2 Cu1 O4 C1 . 87.3(2)
O3 Cu1 O4 C1 . -174.1(2)
O5 Cu1 N1 C8 2 -16.4(2)
N2 Cu1 N1 C8 . 176.4(2)
O3 Cu1 N1 C8 . 78.6(2)
O5 Cu1 N1 C19 2 162.21(16)
N2 Cu1 N1 C19 . -5.03(15)
O3 Cu1 N1 C19 . -102.84(15)
O4 Cu1 N2 C17 . 6.6(2)
O5 Cu1 N2 C17 2 124.8(3)
N1 Cu1 N2 C17 . -177.8(2)
O3 Cu1 N2 C17 . -82.3(2)
O4 Cu1 N2 C18 . -170.09(16)
O5 Cu1 N2 C18 2 -51.9(4)
N1 Cu1 N2 C18 . 5.57(15)
O3 Cu1 N2 C18 . 101.03(15)
Cu1 O4 C1 O5 . 9.1(4)
Cu1 O4 C1 C2 . -170.59(15)
Cu1 O5 C1 O4 2 -14.8(3)
Cu1 O5 C1 C2 2 164.80(15)
O4 C1 C2 C3 . 174.1(2)
O5 C1 C2 C3 . -5.6(3)
O4 C1 C2 C7 . -4.2(3)
O5 C1 C2 C7 . 176.1(2)
C7 C2 C3 C4 . -1.3(4)
C1 C2 C3 C4 . -179.6(2)
C2 C3 C4 C5 . -1.0(4)
C3 C4 C5 N3 . -177.7(3)
C3 C4 C5 C6 . 2.3(4)
N3 C5 C6 C7 . 178.5(3)
C4 C5 C6 C7 . -1.5(4)
C5 C6 C7 C2 . -0.7(4)
C3 C2 C7 C6 . 2.1(4)
C1 C2 C7 C6 . -179.6(2)
C19 N1 C8 C9 . -1.2(4)
Cu1 N1 C8 C9 . 177.4(2)
N1 C8 C9 C10 . -1.0(4)
C8 C9 C10 C11 . 2.1(4)
C9 C10 C11 C19 . -1.1(4)
C9 C10 C11 C12 . 178.8(3)
C19 C11 C12 C13 . 1.0(4)
C10 C11 C12 C13 . -178.8(3)
C11 C12 C13 C14 . 0.0(4)
C12 C13 C14 C18 . -0.8(4)
C12 C13 C14 C15 . 178.2(3)
C18 C14 C15 C16 . 0.5(4)
C13 C14 C15 C16 . -178.5(3)
C14 C15 C16 C17 . -0.8(5)
C18 N2 C17 C16 . 1.4(4)
Cu1 N2 C17 C16 . -175.2(2)
C15 C16 C17 N2 . -0.2(5)
C17 N2 C18 C14 . -1.7(3)
Cu1 N2 C18 C14 . 175.41(18)
C17 N2 C18 C19 . 177.7(2)
Cu1 N2 C18 C19 . -5.2(2)
C15 C14 C18 N2 . 0.7(4)
C13 C14 C18 N2 . 179.8(2)
C15 C14 C18 C19 . -178.6(2)
C13 C14 C18 C19 . 0.5(3)
C8 N1 C19 C11 . 2.3(3)
Cu1 N1 C19 C11 . -176.46(18)
C8 N1 C19 C18 . -177.5(2)
Cu1 N1 C19 C18 . 3.7(2)
C10 C11 C19 N1 . -1.2(4)
C12 C11 C19 N1 . 178.9(2)
C10 C11 C19 C18 . 178.6(2)
C12 C11 C19 C18 . -1.3(3)
N2 C18 C19 N1 . 1.0(3)
C14 C18 C19 N1 . -179.6(2)
N2 C18 C19 C11 . -178.8(2)
C14 C18 C19 C11 . 0.6(3)
O6 C20 C21 C22 . -178.2(2)
O7 C20 C21 C22 . 3.6(3)
O6 C20 C21 C26 . 3.5(4)
O7 C20 C21 C26 . -174.7(2)
C26 C21 C22 C23 . 1.1(4)
C20 C21 C22 C23 . -177.2(2)
C21 C22 C23 C24 . 0.1(4)
C22 C23 C24 N4 . 176.5(2)
C22 C23 C24 C25 . -1.4(4)
N4 C24 C25 C26 . -176.2(2)
C23 C24 C25 C26 . 1.7(4)
C24 C25 C26 C21 . -0.5(4)
C22 C21 C26 C25 . -0.9(4)
C20 C21 C26 C25 . 177.5(2)
