#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015455.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_7015455
loop_
_publ_author_name
'Chen, Qiu-Yun'
'Fu, Hai-Jian'
'Zhu, Wei-Hua'
'Qi, Yan'
'Ma, Zheng-Ping'
'Zhao, Kai-Di'
'Gao, Jing'
_publ_section_title
;
 Interaction with DNA and different effect on the nucleus of cancer
 cells for copper(II) complexes of N-benzyl di(pyridylmethyl)amine.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4414
_journal_page_last               4420
_journal_paper_doi               10.1039/c0dt01616k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C31 H31 Cl Cu N5 O4, Cl O4'
_chemical_formula_sum            'C31 H31 Cl2 Cu N5 O10'
_chemical_formula_weight         768.05
_chemical_name_systematic
;
?
;
_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                 94.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2186(16)
_cell_length_b                   18.370(4)
_cell_length_c                   21.523(4)
_cell_measurement_reflns_used    12432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2015
_cell_measurement_theta_min      2.4120
_cell_volume                     3239.9(11)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0583
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15849
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     SHELXS
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0876
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1298P)²+3.8458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2572
_reflns_number_gt                5304
_reflns_number_total             6479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01616k.txt
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        3240.1(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7015455
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_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
Cu1 Cu 0.18840(7) 0.72560(3) 0.14835(3) 0.0411(2) Uani 1 1 d . . .
N3 N 0.3631(5) 0.7685(2) 0.2083(2) 0.0426(10) Uani 1 1 d . . .
N2 N 0.3189(5) 0.6310(2) 0.1530(2) 0.0423(10) Uani 1 1 d . . .
N4 N 0.0522(5) 0.8153(2) 0.1356(2) 0.0409(9) Uani 1 1 d . . .
N5 N 0.0152(5) 0.6869(2) 0.0863(2) 0.0443(10) Uani 1 1 d . . .
C26 C -0.1038(6) 0.7344(3) 0.0682(2) 0.0384(11) Uani 1 1 d . . .
C25 C -0.0815(6) 0.8085(3) 0.0954(2) 0.0396(11) Uani 1 1 d . . .
N1 N 0.1087(5) 0.6773(2) 0.2406(2) 0.0421(10) Uani 1 1 d . . .
C9 C 0.4975(7) 0.7659(3) 0.3102(3) 0.0526(14) Uani 1 1 d . . .
H9A H 0.4993 0.7496 0.3526 0.063 Uiso 1 1 d R . .
C27 C -0.2353(7) 0.7144(3) 0.0272(3) 0.0510(13) Uani 1 1 d . . .
H27 H -0.3167 0.7481 0.0159 0.061 Uiso 1 1 d R . .
C2 C 0.2747(7) 0.5825(3) 0.1949(2) 0.0444(12) Uani 1 1 d . . .
C8 C 0.3683(6) 0.7470(3) 0.2681(2) 0.0401(11) Uani 1 1 d . . .
C24 C -0.1842(7) 0.8657(3) 0.0803(3) 0.0459(12) Uani 1 1 d . . .
H24 H -0.2760 0.8585 0.0529 0.055 Uiso 1 1 d R . .
C28 C -0.2451(8) 0.6452(4) 0.0034(3) 0.0550(14) Uani 1 1 d . . .
C31 C 0.0036(8) 0.6183(3) 0.0629(3) 0.0556(14) Uani 1 1 d . . .
H31 H 0.0844 0.5846 0.0751 0.067 Uiso 1 1 d R . .
C12 C 0.4874(7) 0.8098(3) 0.1897(3) 0.0504(13) Uani 1 1 d . . .
H12 H 0.4850 0.8246 0.1483 0.060 Uiso 1 1 d R . .
C14 C -0.1388(6) 0.6538(3) 0.3017(3) 0.0476(13) Uani 1 1 d . . .
C13 C -0.0613(7) 0.6970(3) 0.2523(3) 0.0515(13) Uani 1 1 d . . .
H13A H -0.1286 0.6918 0.2135 0.062 Uiso 1 1 d R . .
H13B H -0.0631 0.7480 0.2640 0.062 Uiso 1 1 d R . .
C22 C -0.1515(7) 0.9350(3) 0.1059(3) 0.0487(13) Uani 1 1 d . . .
C6 C 0.4466(7) 0.6170(3) 0.1198(3) 0.0480(13) Uani 1 1 d . . .
H6 H 0.4780 0.6515 0.0915 0.058 Uiso 1 1 d R . .
C3 C 0.3583(7) 0.5176(3) 0.2037(3) 0.0561(14) Uani 1 1 d . . .
H3 H 0.3266 0.4843 0.2329 0.067 Uiso 1 1 d R . .
C20 C 0.0822(7) 0.8811(3) 0.1613(3) 0.0529(14) Uani 1 1 d . . .
H20 H 0.1722 0.8864 0.1898 0.064 Uiso 1 1 d R . .
C7 C 0.2285(8) 0.7049(4) 0.2901(3) 0.0544(14) Uani 1 1 d . . .
H7A H 0.2718 0.6637 0.3143 0.065 Uiso 1 1 d R . .
H7B H 0.1713 0.7356 0.3179 0.065 Uiso 1 1 d R . .
C11 C 0.6166(7) 0.8302(3) 0.2301(3) 0.0555(15) Uani 1 1 d . . .
H11 H 0.6993 0.8592 0.2163 0.067 Uiso 1 1 d R . .
C10 C 0.6228(7) 0.8073(3) 0.2914(3) 0.0546(14) Uani 1 1 d . . .
H10 H 0.7103 0.8199 0.3193 0.065 Uiso 1 1 d R . .
C21 C -0.0150(8) 0.9411(3) 0.1471(3) 0.0548(14) Uani 1 1 d . . .
H21 H 0.0117 0.9858 0.1655 0.066 Uiso 1 1 d R . .
C30 C -0.1227(8) 0.5973(3) 0.0221(3) 0.0620(16) Uani 1 1 d . . .
H30 H -0.1260 0.5500 0.0067 0.074 Uiso 1 1 d R . .
C18 C -0.1715(9) 0.6253(5) 0.4086(3) 0.084(2) Uani 1 1 d . . .
H18 H -0.1414 0.6325 0.4507 0.101 Uiso 1 1 d R . .
C4 C 0.4874(7) 0.5022(3) 0.1695(3) 0.0556(15) Uani 1 1 d . . .
H4 H 0.5439 0.4585 0.1750 0.067 Uiso 1 1 d R . .
C15 C -0.2547(8) 0.6005(4) 0.2857(3) 0.0624(16) Uani 1 1 d . . .
H15 H -0.2836 0.5913 0.2438 0.075 Uiso 1 1 d R . .
C5 C 0.5323(7) 0.5530(3) 0.1266(3) 0.0538(14) Uani 1 1 d . . .
H5 H 0.6194 0.5439 0.1026 0.065 Uiso 1 1 d R . .
C19 C -0.0995(8) 0.6660(4) 0.3652(3) 0.0640(17) Uani 1 1 d . . .
H19 H -0.0243 0.7018 0.3779 0.077 Uiso 1 1 d R . .
C23 C -0.2594(10) 0.9982(4) 0.0880(4) 0.078(2) Uani 1 1 d . . .
H23A H -0.2191 1.0409 0.1098 0.116 Uiso 1 1 d R . .
H23B H -0.3683 0.9881 0.0989 0.116 Uiso 1 1 d R . .
H23C H -0.2604 1.0063 0.0439 0.116 Uiso 1 1 d R . .
C17 C -0.2876(9) 0.5738(5) 0.3912(3) 0.079(2) Uani 1 1 d . . .
H17 H -0.3386 0.5477 0.4212 0.094 Uiso 1 1 d R . .
C16 C -0.3270(8) 0.5614(4) 0.3298(3) 0.0733(19) Uani 1 1 d . . .
H16 H -0.4039 0.5259 0.3177 0.088 Uiso 1 1 d R . .
C1 C 0.1281(7) 0.5992(3) 0.2291(3) 0.0537(14) Uani 1 1 d . . .
H1A H 0.0316 0.5813 0.2051 0.064 Uiso 1 1 d R . .
H1B H 0.1367 0.5737 0.2686 0.064 Uiso 1 1 d R . .
C29 C -0.3878(10) 0.6223(4) -0.0408(3) 0.079(2) Uani 1 1 d . . .
H29A H -0.4603 0.6629 -0.0484 0.118 Uiso 1 1 d R . .
H29B H -0.4453 0.5832 -0.0226 0.118 Uiso 1 1 d R . .
H29C H -0.3486 0.6065 -0.0794 0.118 Uiso 1 1 d R . .
Cl1 Cl 0.32859(17) 0.82191(9) 0.00900(7) 0.0579(4) Uani 1 1 d . . .
O1 O 0.3513(6) 0.7618(2) 0.0515(2) 0.0720(13) Uani 1 1 d . . .
O4 O 0.3888(13) 0.8842(4) 0.0422(4) 0.155(4) Uani 1 1 d . . .
O3 O 0.1670(6) 0.8323(5) -0.0069(3) 0.129(3) Uani 1 1 d . . .
O2 O 0.4221(10) 0.8136(5) -0.0405(4) 0.152(4) Uani 1 1 d . . .
Cl2 Cl 0.9249(2) 0.41162(10) 0.14814(11) 0.0744(5) Uani 1 1 d . . .
O8 O 0.853(2) 0.4346(16) 0.1926(6) 0.393(17) Uani 1 1 d . . .
O5 O 0.7964(15) 0.3995(12) 0.1109(13) 0.400(18) Uani 1 1 d . . .
O9 O 1.0152(15) 0.3607(10) 0.1533(13) 0.429(18) Uani 1 1 d . . .
O10 O 0.998(3) 0.4617(7) 0.1216(6) 0.310(10) Uani 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'
Cl Cl 0.1484 0.1585 '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
N4 Cu1 N5 80.79(17) . . ?
N4 Cu1 N3 97.42(17) . . ?
N5 Cu1 N3 177.44(17) . . ?
N4 Cu1 N2 174.51(17) . . ?
N5 Cu1 N2 94.26(17) . . ?
N3 Cu1 N2 87.45(17) . . ?
N4 Cu1 N1 103.98(16) . . ?
N5 Cu1 N1 101.66(17) . . ?
N3 Cu1 N1 80.53(17) . . ?
N2 Cu1 N1 79.25(16) . . ?
C8 N3 C12 118.5(5) . . ?
C8 N3 Cu1 117.8(3) . . ?
C12 N3 Cu1 123.1(4) . . ?
C2 N2 C6 119.7(5) . . ?
C2 N2 Cu1 115.6(3) . . ?
C6 N2 Cu1 124.6(4) . . ?
C20 N4 C25 117.5(5) . . ?
C20 N4 Cu1 127.0(4) . . ?
C25 N4 Cu1 115.5(3) . . ?
C26 N5 C31 117.7(5) . . ?
C26 N5 Cu1 115.2(3) . . ?
C31 N5 Cu1 127.1(4) . . ?
N5 C26 C27 121.6(5) . . ?
N5 C26 C25 114.5(4) . . ?
C27 C26 C25 123.9(5) . . ?
N4 C25 C24 122.4(5) . . ?
N4 C25 C26 114.0(4) . . ?
C24 C25 C26 123.6(5) . . ?
C1 N1 C13 112.5(4) . . ?
C1 N1 C7 112.3(5) . . ?
C13 N1 C7 112.1(4) . . ?
C1 N1 Cu1 100.9(3) . . ?
C13 N1 Cu1 112.7(3) . . ?
C7 N1 Cu1 105.7(3) . . ?
C10 C9 C8 120.2(6) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C28 C27 C26 120.1(6) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
N2 C2 C3 120.6(5) . . ?
N2 C2 C1 117.8(5) . . ?
C3 C2 C1 121.5(5) . . ?
N3 C8 C9 121.2(5) . . ?
N3 C8 C7 119.3(5) . . ?
C9 C8 C7 119.4(5) . . ?
C25 C24 C22 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C22 C24 H24 119.8 . . ?
C27 C28 C30 117.7(6) . . ?
C27 C28 C29 120.8(6) . . ?
C30 C28 C29 121.5(6) . . ?
N5 C31 C30 122.0(5) . . ?
N5 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
N3 C12 C11 122.0(5) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C15 C14 C19 117.2(5) . . ?
C15 C14 C13 121.0(5) . . ?
C19 C14 C13 121.8(5) . . ?
N1 C13 C14 116.5(5) . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C21 C22 C24 116.5(5) . . ?
C21 C22 C23 122.7(6) . . ?
C24 C22 C23 120.8(6) . . ?
N2 C6 C5 121.7(5) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N4 C20 C21 122.8(6) . . ?
N4 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
N1 C7 C8 115.6(4) . . ?
N1 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N1 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.4 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C9 C10 C11 118.6(5) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C31 C30 C28 120.8(5) . . ?
C31 C30 H30 119.6 . . ?
C28 C30 H30 119.6 . . ?
C19 C18 C17 121.2(7) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.7 . . ?
C16 C15 C14 121.7(6) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C18 C19 C14 120.1(6) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 119.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C17 C18 119.4(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N1 C1 C2 112.8(4) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 Cl1 O2 114.5(5) . . ?
O3 Cl1 O4 108.1(6) . . ?
O2 Cl1 O4 106.7(6) . . ?
O3 Cl1 O1 110.2(4) . . ?
O2 Cl1 O1 110.9(4) . . ?
O4 Cl1 O1 106.0(4) . . ?
O9 Cl2 O8 121.8(16) . . ?
O9 Cl2 O10 107.6(13) . . ?
O8 Cl2 O10 112.0(16) . . ?
O9 Cl2 O5 113.2(15) . . ?
O8 Cl2 O5 96.9(11) . . ?
O10 Cl2 O5 103.8(16) . . ?
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
Cu1 N4 2.000(4) . ?
Cu1 N5 2.006(4) . ?
Cu1 N3 2.016(4) . ?
Cu1 N2 2.040(4) . ?
Cu1 N1 2.314(4) . ?
N3 C8 1.343(7) . ?
N3 C12 1.356(7) . ?
N2 C2 1.338(7) . ?
N2 C6 1.339(6) . ?
N4 C20 1.343(7) . ?
N4 C25 1.351(7) . ?
N5 C26 1.346(7) . ?
N5 C31 1.356(7) . ?
C26 C27 1.391(8) . ?
C26 C25 1.487(7) . ?
C25 C24 1.371(7) . ?
N1 C1 1.467(7) . ?
N1 C13 1.483(7) . ?
N1 C7 1.484(7) . ?
C9 C10 1.366(8) . ?
C9 C8 1.387(8) . ?
C9 H9A 0.9602 . ?
C27 C28 1.372(8) . ?
C27 H27 0.9300 . ?
C2 C3 1.382(8) . ?
C2 C1 1.491(8) . ?
C8 C7 1.493(8) . ?
C24 C22 1.406(8) . ?
C24 H24 0.9301 . ?
C28 C30 1.372(9) . ?
C28 C29 1.512(8) . ?
C31 C30 1.364(9) . ?
C31 H31 0.9301 . ?
C12 C11 1.372(8) . ?
C12 H12 0.9301 . ?
C14 C15 1.392(9) . ?
C14 C19 1.399(8) . ?
C14 C13 1.505(8) . ?
C13 H13A 0.9701 . ?
C13 H13B 0.9700 . ?
C22 C21 1.381(8) . ?
C22 C23 1.493(8) . ?
C6 C5 1.373(8) . ?
C6 H6 0.9301 . ?
C3 C4 1.366(8) . ?
C3 H3 0.9301 . ?
C20 C21 1.382(8) . ?
C20 H20 0.9300 . ?
C7 H7A 0.9699 . ?
C7 H7B 0.9701 . ?
C11 C10 1.383(9) . ?
C11 H11 0.9300 . ?
C10 H10 0.9299 . ?
C21 H21 0.9299 . ?
C30 H30 0.9300 . ?
C18 C19 1.366(10) . ?
C18 C17 1.376(11) . ?
C18 H18 0.9301 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9298 . ?
C15 C16 1.363(9) . ?
C15 H15 0.9302 . ?
C5 H5 0.9301 . ?
C19 H19 0.9299 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9599 . ?
C23 H23C 0.9601 . ?
C17 C16 1.355(10) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C1 H1A 0.9701 . ?
C1 H1B 0.9698 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9599 . ?
Cl1 O3 1.359(5) . ?
Cl1 O2 1.369(6) . ?
Cl1 O4 1.418(7) . ?
Cl1 O1 1.438(4) . ?
Cl2 O9 1.194(13) . ?
Cl2 O8 1.237(13) . ?
Cl2 O10 1.257(12) . ?
Cl2 O5 1.295(14) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu1 N3 C8 109.3(4) . . . . ?
N5 Cu1 N3 C8 155(4) . . . . ?
N2 Cu1 N3 C8 -73.2(4) . . . . ?
N1 Cu1 N3 C8 6.3(4) . . . . ?
N4 Cu1 N3 C12 -79.9(4) . . . . ?
N5 Cu1 N3 C12 -34(4) . . . . ?
N2 Cu1 N3 C12 97.5(4) . . . . ?
N1 Cu1 N3 C12 177.1(4) . . . . ?
N4 Cu1 N2 C2 -113.2(17) . . . . ?
N5 Cu1 N2 C2 -87.8(4) . . . . ?
N3 Cu1 N2 C2 94.2(4) . . . . ?
N1 Cu1 N2 C2 13.3(4) . . . . ?
N4 Cu1 N2 C6 70.1(19) . . . . ?
N5 Cu1 N2 C6 95.5(5) . . . . ?
N3 Cu1 N2 C6 -82.5(4) . . . . ?
N1 Cu1 N2 C6 -163.4(5) . . . . ?
N5 Cu1 N4 C20 -177.5(5) . . . . ?
N3 Cu1 N4 C20 0.6(5) . . . . ?
N2 Cu1 N4 C20 -151.8(16) . . . . ?
N1 Cu1 N4 C20 82.7(5) . . . . ?
N5 Cu1 N4 C25 0.7(3) . . . . ?
N3 Cu1 N4 C25 178.8(3) . . . . ?
N2 Cu1 N4 C25 26(2) . . . . ?
N1 Cu1 N4 C25 -99.1(4) . . . . ?
N4 Cu1 N5 C26 -1.9(4) . . . . ?
N3 Cu1 N5 C26 -48(4) . . . . ?
N2 Cu1 N5 C26 -179.5(4) . . . . ?
N1 Cu1 N5 C26 100.6(4) . . . . ?
N4 Cu1 N5 C31 -179.6(5) . . . . ?
N3 Cu1 N5 C31 135(4) . . . . ?
N2 Cu1 N5 C31 2.8(5) . . . . ?
N1 Cu1 N5 C31 -77.1(5) . . . . ?
C31 N5 C26 C27 0.4(8) . . . . ?
Cu1 N5 C26 C27 -177.5(4) . . . . ?
C31 N5 C26 C25 -179.5(5) . . . . ?
Cu1 N5 C26 C25 2.6(5) . . . . ?
C20 N4 C25 C24 0.5(7) . . . . ?
Cu1 N4 C25 C24 -177.9(4) . . . . ?
C20 N4 C25 C26 178.9(5) . . . . ?
Cu1 N4 C25 C26 0.5(5) . . . . ?
N5 C26 C25 N4 -2.0(6) . . . . ?
C27 C26 C25 N4 178.1(5) . . . . ?
N5 C26 C25 C24 176.3(5) . . . . ?
C27 C26 C25 C24 -3.6(8) . . . . ?
N4 Cu1 N1 C1 147.6(3) . . . . ?
N5 Cu1 N1 C1 64.3(3) . . . . ?
N3 Cu1 N1 C1 -117.0(3) . . . . ?
N2 Cu1 N1 C1 -27.9(3) . . . . ?
N4 Cu1 N1 C13 27.4(4) . . . . ?
N5 Cu1 N1 C13 -55.8(4) . . . . ?
N3 Cu1 N1 C13 122.8(4) . . . . ?
N2 Cu1 N1 C13 -148.0(4) . . . . ?
N4 Cu1 N1 C7 -95.3(4) . . . . ?
N5 Cu1 N1 C7 -178.6(4) . . . . ?
N3 Cu1 N1 C7 0.1(4) . . . . ?
N2 Cu1 N1 C7 89.2(4) . . . . ?
N5 C26 C27 C28 -0.9(8) . . . . ?
C25 C26 C27 C28 178.9(5) . . . . ?
C6 N2 C2 C3 -0.8(8) . . . . ?
Cu1 N2 C2 C3 -177.7(4) . . . . ?
C6 N2 C2 C1 -177.8(5) . . . . ?
Cu1 N2 C2 C1 5.4(6) . . . . ?
C12 N3 C8 C9 -0.3(7) . . . . ?
Cu1 N3 C8 C9 170.9(4) . . . . ?
C12 N3 C8 C7 176.8(5) . . . . ?
Cu1 N3 C8 C7 -12.0(6) . . . . ?
C10 C9 C8 N3 0.2(8) . . . . ?
C10 C9 C8 C7 -177.0(5) . . . . ?
N4 C25 C24 C22 1.0(8) . . . . ?
C26 C25 C24 C22 -177.2(5) . . . . ?
C26 C27 C28 C30 0.7(9) . . . . ?
C26 C27 C28 C29 179.5(6) . . . . ?
C26 N5 C31 C30 0.4(9) . . . . ?
Cu1 N5 C31 C30 178.0(5) . . . . ?
C8 N3 C12 C11 -0.4(8) . . . . ?
Cu1 N3 C12 C11 -171.0(4) . . . . ?
C1 N1 C13 C14 51.9(7) . . . . ?
C7 N1 C13 C14 -75.9(6) . . . . ?
Cu1 N1 C13 C14 165.1(4) . . . . ?
C15 C14 C13 N1 -104.5(6) . . . . ?
C19 C14 C13 N1 76.3(7) . . . . ?
C25 C24 C22 C21 -1.3(8) . . . . ?
C25 C24 C22 C23 178.0(6) . . . . ?
C2 N2 C6 C5 1.4(8) . . . . ?
Cu1 N2 C6 C5 178.0(4) . . . . ?
N2 C2 C3 C4 0.0(9) . . . . ?
C1 C2 C3 C4 176.8(6) . . . . ?
C25 N4 C20 C21 -1.6(8) . . . . ?
Cu1 N4 C20 C21 176.6(4) . . . . ?
C1 N1 C7 C8 103.4(6) . . . . ?
C13 N1 C7 C8 -128.8(5) . . . . ?
Cu1 N1 C7 C8 -5.7(6) . . . . ?
N3 C8 C7 N1 11.8(8) . . . . ?
C9 C8 C7 N1 -171.0(5) . . . . ?
N3 C12 C11 C10 1.1(9) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C12 C11 C10 C9 -1.2(9) . . . . ?
C24 C22 C21 C20 0.3(8) . . . . ?
C23 C22 C21 C20 -179.0(6) . . . . ?
N4 C20 C21 C22 1.2(9) . . . . ?
N5 C31 C30 C28 -0.6(10) . . . . ?
C27 C28 C30 C31 0.1(10) . . . . ?
C29 C28 C30 C31 -178.7(6) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C19 C14 C15 C16 -0.2(9) . . . . ?
C13 C14 C15 C16 -179.4(6) . . . . ?
N2 C6 C5 C4 -1.1(9) . . . . ?
C3 C4 C5 C6 0.2(9) . . . . ?
C17 C18 C19 C14 -2.4(12) . . . . ?
C15 C14 C19 C18 1.3(10) . . . . ?
C13 C14 C19 C18 -179.5(6) . . . . ?
C19 C18 C17 C16 2.4(13) . . . . ?
C18 C17 C16 C15 -1.3(12) . . . . ?
C14 C15 C16 C17 0.2(11) . . . . ?
C13 N1 C1 C2 158.7(5) . . . . ?
C7 N1 C1 C2 -73.7(6) . . . . ?
Cu1 N1 C1 C2 38.4(5) . . . . ?
N2 C2 C1 N1 -33.5(7) . . . . ?
C3 C2 C1 N1 149.6(5) . . . . ?
