#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206124.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_7206124
loop_
_publ_author_name
'Pang, Yu'
'Tian, Dan'
'Zhu, Xiao-Fei'
'Luo, Yu-Hui'
'Zheng, Xiang'
'Zhang, Hong'
_publ_section_title
;
 Copper(ii) and nickel(ii) coordination polymers assembled from
 2,4-dibenzoylisophthalic acid and different N-donor co-ligands:
 syntheses, crystal structures, and magnetic properties
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              5142
_journal_paper_doi               10.1039/c0ce00839g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C32 H30 Cu N6 O7, H2 O'
_chemical_formula_sum            'C32 H32 Cu N6 O8'
_chemical_formula_weight         692.19
_chemical_melting_point          ?
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.048(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4874(12)
_cell_length_b                   17.602(2)
_cell_length_c                   21.025(3)
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.52
_cell_volume                     3092.9(7)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SMART (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15361
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5423
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0410
_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)+(0.0428P)²+1.3554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                4007
_reflns_number_total             5443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00839g.txt
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_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.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' 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      P2(1)/n
_cod_original_formula_sum        'C32 H32 Cu N6 O8 '
_cod_database_code               7206124
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
C1 C 0.0785(4) 0.27736(18) 0.73133(13) 0.0328(7) Uani 1 1 d . . .
C2 C 0.0177(3) 0.30766(16) 0.66413(12) 0.0277(6) Uani 1 1 d . . .
C3 C -0.0491(3) 0.25785(16) 0.61537(13) 0.0289(6) Uani 1 1 d . . .
H3 H -0.0485 0.2061 0.6243 0.035 Uiso 1 1 calc R . .
C4 C -0.1167(3) 0.28257(15) 0.55391(12) 0.0257(6) Uani 1 1 d . . .
C5 C -0.1195(3) 0.36084(16) 0.54155(12) 0.0284(7) Uani 1 1 d . . .
C6 C -0.0467(3) 0.41061(16) 0.58881(13) 0.0317(7) Uani 1 1 d . . .
H6 H -0.0441 0.4622 0.5796 0.038 Uiso 1 1 calc R . .
C7 C 0.0224(3) 0.38476(16) 0.64976(13) 0.0292(6) Uani 1 1 d . . .
C8 C -0.1803(3) 0.22644(17) 0.50160(13) 0.0297(7) Uani 1 1 d . . .
C9 C -0.2073(4) 0.39560(16) 0.47924(13) 0.0332(7) Uani 1 1 d . . .
C10 C -0.3848(4) 0.39769(16) 0.47046(13) 0.0329(7) Uani 1 1 d . . .
C11 C -0.4734(4) 0.4187(2) 0.41184(15) 0.0508(9) Uani 1 1 d . . .
H11 H -0.4217 0.4306 0.3776 0.061 Uiso 1 1 calc R . .
C12 C -0.6392(5) 0.4225(2) 0.40341(19) 0.0630(11) Uani 1 1 d . . .
H12 H -0.6974 0.4368 0.3636 0.076 Uiso 1 1 calc R . .
C13 C -0.7173(5) 0.4055(2) 0.45274(19) 0.0557(10) Uani 1 1 d . . .
H13 H -0.8285 0.4073 0.4466 0.067 Uiso 1 1 calc R . .
C14 C -0.6315(5) 0.3857(2) 0.51125(18) 0.0623(11) Uani 1 1 d . . .
H14 H -0.6842 0.3747 0.5454 0.075 Uiso 1 1 calc R . .
C15 C -0.4667(4) 0.3819(2) 0.52027(15) 0.0507(9) Uani 1 1 d . . .
H15 H -0.4097 0.3686 0.5606 0.061 Uiso 1 1 calc R . .
C16 C 0.0981(4) 0.44477(17) 0.69677(14) 0.0348(7) Uani 1 1 d . . .
C17 C 0.2744(4) 0.45200(17) 0.71033(13) 0.0350(7) Uani 1 1 d . . .
C18 C 0.3728(4) 0.4030(2) 0.68402(15) 0.0458(8) Uani 1 1 d . . .
H18 H 0.3282 0.3632 0.6578 0.055 Uiso 1 1 calc R . .
C19 C 0.5367(4) 0.4125(2) 0.69633(18) 0.0587(10) Uani 1 1 d . . .
H19 H 0.6023 0.3796 0.6782 0.070 Uiso 1 1 calc R . .
C20 C 0.6024(5) 0.4712(3) 0.73568(19) 0.0673(12) Uani 1 1 d . . .
H20 H 0.7128 0.4775 0.7445 0.081 Uiso 1 1 calc R . .
C21 C 0.5070(5) 0.5199(2) 0.76170(18) 0.0640(11) Uani 1 1 d . . .
H21 H 0.5522 0.5596 0.7879 0.077 Uiso 1 1 calc R . .
C22 C 0.3440(4) 0.51060(19) 0.74938(15) 0.0483(9) Uani 1 1 d . . .
H22 H 0.2795 0.5441 0.7675 0.058 Uiso 1 1 calc R . .
C23 C 0.5268(4) 0.3087(2) 0.82341(17) 0.0518(9) Uani 1 1 d . . .
H23 H 0.5286 0.3599 0.8343 0.062 Uiso 1 1 calc R . .
C24 C 0.4533(4) 0.1962(2) 0.81205(17) 0.0508(9) Uani 1 1 d . . .
H24 H 0.3980 0.1507 0.8127 0.061 Uiso 1 1 calc R . .
C25 C 0.6714(5) 0.1515(2) 0.75325(19) 0.0604(11) Uani 1 1 d . . .
H25A H 0.6416 0.0999 0.7622 0.072 Uiso 1 1 calc R . .
H25B H 0.7858 0.1567 0.7676 0.072 Uiso 1 1 calc R . .
C26 C 0.6320(5) 0.1659(2) 0.68204(18) 0.0588(10) Uani 1 1 d . . .
H26A H 0.7061 0.1376 0.6608 0.071 Uiso 1 1 calc R . .
H26B H 0.6472 0.2194 0.6741 0.071 Uiso 1 1 calc R . .
C27 C 0.4634(5) 0.1439(3) 0.65250(19) 0.0764(13) Uani 1 1 d . . .
H27A H 0.4504 0.0897 0.6583 0.092 Uiso 1 1 calc R . .
H27B H 0.3898 0.1698 0.6756 0.092 Uiso 1 1 calc R . .
C28 C 0.4206(5) 0.1616(3) 0.5843(2) 0.0856(15) Uani 1 1 d . . .
H28A H 0.5039 0.1422 0.5625 0.103 Uiso 1 1 calc R . .
H28B H 0.4189 0.2164 0.5795 0.103 Uiso 1 1 calc R . .
C31 C -0.0603(4) 0.3964(2) 0.87622(17) 0.0498(9) Uani 1 1 d . . .
H31 H -0.0293 0.4314 0.8476 0.060 Uiso 1 1 calc R . .
C32 C -0.0697(4) 0.2966(2) 0.92949(15) 0.0437(8) Uani 1 1 d . . .
H32 H -0.0500 0.2484 0.9473 0.052 Uiso 1 1 calc R . .
C30 C -0.2958(5) 0.3324(3) 0.98634(18) 0.0687(12) Uani 1 1 d . . .
H30A H -0.3104 0.2785 0.9928 0.082 Uiso 1 1 calc R . .
H30B H -0.3986 0.3537 0.9673 0.082 Uiso 1 1 calc R . .
C29 C -0.2387(5) 0.3695(3) 1.05038(19) 0.0758(13) Uani 1 1 d . . .
H29A H -0.3181 0.3621 1.0778 0.091 Uiso 1 1 calc R . .
H29B H -0.2283 0.4238 1.0439 0.091 Uiso 1 1 calc R . .
Cu1 Cu 0.20973(4) 0.29481(2) 0.861135(15) 0.02858(12) Uani 1 1 d . . .
N1 N 0.4094(3) 0.26111(15) 0.83381(11) 0.0357(6) Uani 1 1 d . . .
N2 N 0.6379(4) 0.27671(18) 0.79670(16) 0.0583(8) Uani 1 1 d . . .
N3 N 0.5869(3) 0.20473(16) 0.78911(13) 0.0417(6) Uani 1 1 d . . .
N4 N 0.0108(3) 0.32825(15) 0.88822(11) 0.0361(6) Uani 1 1 d . . .
N5 N -0.1821(3) 0.34317(17) 0.94169(13) 0.0497(8) Uani 1 1 d . . .
N6 N -0.1765(4) 0.40910(17) 0.90821(15) 0.0557(8) Uani 1 1 d . . .
O1 O 0.1252(2) 0.32867(11) 0.77352(8) 0.0338(5) Uani 1 1 d . . .
O2 O 0.0812(3) 0.20913(13) 0.74192(11) 0.0589(7) Uani 1 1 d . . .
O3 O -0.1854(3) 0.15811(12) 0.51513(10) 0.0475(6) Uani 1 1 d . . .
O4 O -0.2207(2) 0.25525(11) 0.44587(8) 0.0324(5) Uani 1 1 d . . .
O5 O -0.1342(3) 0.42573(13) 0.44131(10) 0.0493(6) Uani 1 1 d . . .
O6 O 0.0121(3) 0.49030(14) 0.71755(12) 0.0591(7) Uani 1 1 d . . .
O1W O 0.3111(4) 0.42015(19) 0.89922(15) 0.0575(8) Uani 1 1 d . . .
O2W O 0.5759(4) 0.5235(2) 0.91876(19) 0.0804(10) Uani 1 1 d . . .
H1WA H 0.366(5) 0.452(2) 0.9001(19) 0.062(16) Uiso 1 1 d . . .
H2WA H 0.655(6) 0.502(3) 0.916(2) 0.094(19) Uiso 1 1 d . . .
H1WB H 0.318(6) 0.412(3) 0.935(2) 0.095(19) Uiso 1 1 d . . .
H2WB H 0.614(9) 0.558(4) 0.945(3) 0.18(3) 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 0.0033 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
_geom_angle_publ_flag
O2 C1 O1 125.0(3) . . ?
O2 C1 C2 120.6(3) . . ?
O1 C1 C2 114.3(3) . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 121.9(2) . . ?
C3 C2 C1 119.6(3) . . ?
C4 C3 C2 122.5(3) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
C3 C4 C5 118.1(2) . . ?
C3 C4 C8 120.7(2) . . ?
C5 C4 C8 121.1(2) . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 C9 117.0(3) . . ?
C4 C5 C9 123.1(2) . . ?
C5 C6 C7 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 C16 115.9(3) . . ?
C2 C7 C16 124.3(2) . . ?
O3 C8 O4 125.9(3) . . ?
O3 C8 C4 119.5(2) . . ?
O4 C8 C4 114.6(2) . . ?
O5 C9 C10 122.1(3) . . ?
O5 C9 C5 120.8(3) . . ?
C10 C9 C5 116.9(2) . . ?
C11 C10 C15 117.6(3) . . ?
C11 C10 C9 120.1(3) . . ?
C15 C10 C9 122.3(3) . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
O6 C16 C17 121.6(3) . . ?
O6 C16 C7 118.9(3) . . ?
C17 C16 C7 119.1(3) . . ?
C18 C17 C22 118.5(3) . . ?
C18 C17 C16 122.1(3) . . ?
C22 C17 C16 119.4(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
N2 C23 N1 114.3(3) . . ?
N2 C23 H23 122.8 . . ?
N1 C23 H23 122.8 . . ?
N1 C24 N3 110.2(3) . . ?
N1 C24 H24 124.9 . . ?
N3 C24 H24 124.9 . . ?
N3 C25 C26 111.2(3) . . ?
N3 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N3 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 113.5(3) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C28 C27 C26 114.1(4) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 115.9(4) . 4_665 ?
C27 C28 H28A 108.3 . . ?
C29 C28 H28A 108.3 4_665 . ?
C27 C28 H28B 108.3 . . ?
C29 C28 H28B 108.3 4_665 . ?
H28A C28 H28B 107.4 . . ?
N6 C31 N4 114.2(3) . . ?
N6 C31 H31 122.9 . . ?
N4 C31 H31 122.9 . . ?
N5 C32 N4 109.9(3) . . ?
N5 C32 H32 125.0 . . ?
N4 C32 H32 125.0 . . ?
N5 C30 C29 111.8(3) . . ?
N5 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
N5 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C30 C29 C28 112.8(4) . 4_566 ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 4_566 . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 4_566 . ?
H29A C29 H29B 107.8 . . ?
O1 Cu1 N4 89.38(9) . . ?
O1 Cu1 N1 90.56(9) . . ?
N4 Cu1 N1 179.90(13) . . ?
O1 Cu1 O4 170.90(9) . 4_666 ?
N4 Cu1 O4 90.51(9) . 4_666 ?
N1 Cu1 O4 89.53(9) . 4_666 ?
C24 N1 C23 102.8(3) . . ?
C24 N1 Cu1 132.5(2) . . ?
C23 N1 Cu1 123.9(2) . . ?
C23 N2 N3 102.5(3) . . ?
C24 N3 N2 110.2(3) . . ?
C24 N3 C25 130.2(3) . . ?
N2 N3 C25 119.3(3) . . ?
C32 N4 C31 103.5(3) . . ?
C32 N4 Cu1 129.4(2) . . ?
C31 N4 Cu1 126.3(2) . . ?
C32 N5 N6 109.8(3) . . ?
C32 N5 C30 128.5(3) . . ?
N6 N5 C30 121.7(3) . . ?
C31 N6 N5 102.6(3) . . ?
C1 O1 Cu1 117.24(18) . . ?
C8 O4 Cu1 129.99(18) . 4_565 ?
H1WA O1W H1WB 101(5) . . ?
H2WA O2W H2WB 99(6) . . ?
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
C1 O2 1.221(3) . ?
C1 O1 1.280(3) . ?
C1 C2 1.514(4) . ?
C2 C7 1.392(4) . ?
C2 C3 1.393(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(4) . ?
C4 C8 1.507(4) . ?
C5 C6 1.387(4) . ?
C5 C9 1.518(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C16 1.511(4) . ?
C8 O3 1.238(3) . ?
C8 O4 1.268(3) . ?
C9 O5 1.215(3) . ?
C9 C10 1.485(4) . ?
C10 C11 1.378(4) . ?
C10 C15 1.383(4) . ?
C11 C12 1.389(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.361(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 O6 1.215(3) . ?
C16 C17 1.479(4) . ?
C17 C18 1.382(4) . ?
C17 C22 1.385(4) . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.358(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N2 1.306(4) . ?
C23 N1 1.348(4) . ?
C23 H23 0.9300 . ?
C24 N1 1.308(4) . ?
C24 N3 1.316(4) . ?
C24 H24 0.9300 . ?
C25 N3 1.466(4) . ?
C25 C26 1.498(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.508(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.450(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.517(6) 4_665 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C31 N6 1.306(4) . ?
C31 N4 1.346(4) . ?
C31 H31 0.9300 . ?
C32 N5 1.317(4) . ?
C32 N4 1.318(4) . ?
C32 H32 0.9300 . ?
C30 N5 1.472(4) . ?
C30 C29 1.499(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C29 C28 1.517(6) 4_566 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
Cu1 O1 1.9499(18) . ?
Cu1 N4 1.964(2) . ?
Cu1 N1 1.974(3) . ?
Cu1 O4 1.9830(18) 4_666 ?
N2 N3 1.339(4) . ?
N5 N6 1.362(4) . ?
O4 Cu1 1.9830(18) 4_565 ?
O1W H1WA 0.73(4) . ?
O1W H1WB 0.76(5) . ?
O2W H2WA 0.79(5) . ?
O2W H2WB 0.85(7) . ?
