#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017179.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_7017179
loop_
_publ_author_name
'Meng, Xianggao'
'Liu, Liang'
'Zhang, Hang'
'Luo, Yuanyuan'
'Liu, Changlin'
_publ_section_title
;
 Tris(benzimidazolyl)amine-Cu(ii) coordination units bridged by
 carboxylates: structures and DNA-condensing property.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12846
_journal_page_last               12855
_journal_paper_doi               10.1039/c1dt10695c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'Cu2 C52 H44 N14 O4, 2(Cl O4), 8(H2 O)'
_chemical_formula_sum            'C52 H60 Cl2 Cu2 N14 O20'
_chemical_formula_weight         1399.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.315(2)
_cell_angle_beta                 98.880(1)
_cell_angle_gamma                100.592(1)
_cell_formula_units_Z            1
_cell_length_a                   10.8077(6)
_cell_length_b                   11.9857(6)
_cell_length_c                   13.8019(7)
_cell_measurement_reflns_used    2853
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.12
_cell_measurement_theta_min      2.24
_cell_volume                     1575.62(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART,(Version 5.628)2001'
_computing_data_reduction        'Bruker SAINT+,(Version 6.45)2001 '
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART Apex CCD area-detector'
_diffrn_measurement_method       '0.3° wide ω exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25694
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  0.9512
_exptl_absorpt_correction_T_min  0.8740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,(Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             722
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0559
_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)+(0.0640P)²+2.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                5468
_reflns_number_total             6445
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10695c.txt
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1575.62(14)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               7017179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.93545(4) 0.70068(3) 0.65088(3) 0.03319(13) Uani 1 1 d . . .
C1 C 1.2310(3) 0.8377(3) 0.7789(3) 0.0467(8) Uani 1 1 d . . .
H1A H 1.2996 0.8908 0.7658 0.056 Uiso 1 1 calc R . .
H1B H 1.2701 0.8159 0.8350 0.056 Uiso 1 1 calc R . .
C2 C 1.1359(3) 0.9089(3) 0.8174(3) 0.0356(7) Uani 1 1 d . . .
C3 C 0.9579(3) 0.9635(3) 0.8352(2) 0.0337(7) Uani 1 1 d . . .
C4 C 0.8309(4) 0.9718(3) 0.8256(3) 0.0432(8) Uani 1 1 d . . .
H4 H 0.7627 0.9081 0.7725 0.052 Uiso 1 1 calc R . .
C5 C 0.8100(4) 1.0790(4) 0.8987(3) 0.0517(9) Uani 1 1 d . . .
H5 H 0.7256 1.0869 0.8954 0.062 Uiso 1 1 calc R . .
C6 C 0.9117(4) 1.1751(3) 0.9767(3) 0.0515(10) Uani 1 1 d . . .
H6 H 0.8932 1.2459 1.0236 0.062 Uiso 1 1 calc R . .
C7 C 1.0379(4) 1.1698(3) 0.9873(3) 0.0495(9) Uani 1 1 d . . .
H7 H 1.1055 1.2346 1.0401 0.059 Uiso 1 1 calc R . .
C8 C 1.0593(3) 1.0613(3) 0.9141(3) 0.0371(7) Uani 1 1 d . . .
C9 C 1.1860(3) 0.6102(3) 0.6932(3) 0.0404(7) Uani 1 1 d . . .
H9A H 1.2696 0.6278 0.7413 0.048 Uiso 1 1 calc R . .
H9B H 1.1822 0.5446 0.6238 0.048 Uiso 1 1 calc R . .
C10 C 1.0795(3) 0.5676(3) 0.7388(3) 0.0372(7) Uani 1 1 d . . .
C11 C 0.8930(3) 0.5328(3) 0.7768(3) 0.0387(7) Uani 1 1 d . . .
C12 C 0.7686(4) 0.5302(4) 0.7917(3) 0.0501(9) Uani 1 1 d . . .
H12 H 0.7189 0.5752 0.7686 0.060 Uiso 1 1 calc R . .
C13 C 0.7217(5) 0.4575(4) 0.8425(4) 0.0661(12) Uani 1 1 d . . .
H13 H 0.6387 0.4535 0.8538 0.079 Uiso 1 1 calc R . .
C14 C 0.7959(5) 0.3905(5) 0.8770(5) 0.0778(15) Uani 1 1 d . . .
H14 H 0.7609 0.3425 0.9105 0.093 Uiso 1 1 calc R . .
C15 C 0.9186(5) 0.3928(5) 0.8633(4) 0.0691(13) Uani 1 1 d . . .
H15 H 0.9679 0.3479 0.8870 0.083 Uiso 1 1 calc R . .
C16 C 0.9663(4) 0.4654(4) 0.8122(3) 0.0479(9) Uani 1 1 d . . .
C17 C 1.2006(3) 0.7302(4) 0.5814(3) 0.0450(8) Uani 1 1 d . . .
H17A H 1.2063 0.6490 0.5326 0.054 Uiso 1 1 calc R . .
H17B H 1.2839 0.7899 0.5999 0.054 Uiso 1 1 calc R . .
C18 C 1.0977(3) 0.7689(3) 0.5262(3) 0.0387(7) Uani 1 1 d . . .
C19 C 0.9138(4) 0.8029(3) 0.4735(3) 0.0422(8) Uani 1 1 d . . .
C20 C 0.7894(4) 0.8174(4) 0.4602(3) 0.0565(10) Uani 1 1 d . . .
H20 H 0.7344 0.7994 0.5010 0.068 Uiso 1 1 calc R . .
C21 C 0.7501(5) 0.8601(5) 0.3834(4) 0.0714(13) Uani 1 1 d . . .
H21 H 0.6669 0.8711 0.3723 0.086 Uiso 1 1 calc R . .
C22 C 0.8326(6) 0.8869(5) 0.3224(4) 0.0790(15) Uani 1 1 d . . .
H22 H 0.8025 0.9140 0.2706 0.095 Uiso 1 1 calc R . .
C23 C 0.9570(5) 0.8744(4) 0.3363(4) 0.0690(13) Uani 1 1 d . . .
H23 H 1.0120 0.8934 0.2959 0.083 Uiso 1 1 calc R . .
C24 C 0.9970(4) 0.8320(4) 0.4136(3) 0.0495(9) Uani 1 1 d . . .
C25 C 0.6849(3) 0.5894(3) 0.5626(3) 0.0414(8) Uani 1 1 d . . .
C26 C 0.5608(4) 0.4891(4) 0.4867(4) 0.0724(15) Uani 1 1 d . . .
H26 H 0.5629 0.4189 0.4277 0.087 Uiso 1 1 calc R . .
Cl1 Cl 0.50491(10) 0.76079(12) 0.00945(10) 0.0677(3) Uani 1 1 d D . .
N1 N 1.1717(3) 0.7234(2) 0.6797(2) 0.0345(6) Uani 1 1 d . . .
N2 N 1.0103(2) 0.8690(2) 0.7763(2) 0.0332(6) Uani 1 1 d . . .
N3 N 1.1713(3) 1.0232(3) 0.9001(2) 0.0392(6) Uani 1 1 d D . .
H3A H 1.246(2) 1.068(3) 0.935(3) 0.047 Uiso 1 1 d D . .
N4 N 0.9683(3) 0.5972(2) 0.7310(2) 0.0349(6) Uani 1 1 d . . .
N5 N 1.0847(3) 0.4903(3) 0.7880(3) 0.0466(7) Uani 1 1 d D . .
H5A H 1.151(3) 0.468(4) 0.807(3) 0.056 Uiso 1 1 d D . .
N6 N 0.9805(3) 0.7629(3) 0.5435(2) 0.0388(6) Uani 1 1 d . . .
N7 N 1.1118(3) 0.8094(3) 0.4487(3) 0.0483(7) Uani 1 1 d D . .
H7A H 1.183(3) 0.820(4) 0.432(3) 0.058 Uiso 1 1 d D . .
O1 O 0.7884(2) 0.5655(2) 0.54461(19) 0.0435(6) Uani 1 1 d . . .
O2 O 0.6785(2) 0.6852(3) 0.6355(2) 0.0584(7) Uani 1 1 d . . .
O3 O 0.3725(3) 0.7325(4) -0.0373(3) 0.0883(11) Uani 1 1 d D A .
O4 O 0.5189(10) 0.6521(12) 0.0220(11) 0.131(4) Uani 0.56 1 d P A 1
O5 O 0.5890(10) 0.7868(11) -0.0485(8) 0.096(3) Uani 0.56 1 d P A 1
O6 O 0.5397(13) 0.8650(17) 0.1147(10) 0.157(7) Uani 0.56 1 d P A 1
O4' O 0.5508(14) 0.6591(13) -0.0402(19) 0.266(16) Uani 0.44 1 d PD A 2
O5' O 0.5639(10) 0.8541(12) -0.0244(12) 0.114(6) Uani 0.44 1 d PD A 2
O6' O 0.5345(15) 0.805(2) 0.1146(8) 0.192(14) Uani 0.44 1 d PD A 2
O7 O 0.5032(3) 0.7989(4) 0.7332(3) 0.0800(10) Uani 1 1 d D . .
H7C H 0.554(5) 0.762(6) 0.702(4) 0.120 Uiso 1 1 d D . .
H7D H 0.525(6) 0.806(6) 0.798(2) 0.120 Uiso 1 1 d D . .
O8 O 0.3111(6) 0.4272(5) 0.8423(5) 0.139(2) Uani 1 1 d D . .
H8A H 0.365(8) 0.484(7) 0.895(5) 0.209 Uiso 1 1 d D . .
H8B H 0.272(9) 0.378(8) 0.863(8) 0.209 Uiso 1 1 d D . .
O9 O 0.3514(6) 0.8335(6) 0.3891(6) 0.145(2) Uani 1 1 d D . .
H9C H 0.382(11) 0.892(7) 0.450(4) 0.218 Uiso 1 1 d D . .
H9D H 0.314(11) 0.860(10) 0.349(7) 0.218 Uiso 1 1 d D . .
O10 O 0.4917(9) 0.9914(13) 0.3122(13) 0.134(4) Uani 0.56 1 d PD B 1
H10A H 0.431(11) 0.933(10) 0.302(17) 0.201 Uiso 0.56 1 d PD C 1
H10B H 0.472(17) 1.058(8) 0.334(18) 0.201 Uiso 0.56 1 d PD D 1
O10' O 0.4766(12) 1.0743(15) 0.4046(11) 0.122(4) Uani 0.44 1 d PD E 2
H10D H 0.484(19) 1.146(7) 0.448(16) 0.183 Uiso 0.44 1 d PD F 2
H10C H 0.405(10) 1.028(14) 0.393(17) 0.183 Uiso 0.44 1 d PD G 2
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
O1 Cu1 N6 92.90(11) .
O1 Cu1 N4 91.33(11) .
N6 Cu1 N4 147.89(12) .
O1 Cu1 N2 151.84(11) .
N6 Cu1 N2 93.75(11) .
N4 Cu1 N2 97.36(11) .
O1 Cu1 N1 130.96(9) .
N6 Cu1 N1 77.26(10) .
N4 Cu1 N1 76.01(10) .
N2 Cu1 N1 77.20(10) .
N1 C1 C2 112.7(3) .
N1 C1 H1A 109.1 .
C2 C1 H1A 109.1 .
N1 C1 H1B 109.1 .
C2 C1 H1B 109.1 .
H1A C1 H1B 107.8 .
N2 C2 N3 112.4(3) .
N2 C2 C1 124.8(3) .
N3 C2 C1 122.8(3) .
C4 C3 N2 130.9(3) .
C4 C3 C8 120.7(3) .
N2 C3 C8 108.4(3) .
C5 C4 C3 117.0(3) .
C5 C4 H4 121.5 .
C3 C4 H4 121.5 .
C4 C5 C6 121.7(4) .
C4 C5 H5 119.2 .
C6 C5 H5 119.2 .
C7 C6 C5 122.6(3) .
C7 C6 H6 118.7 .
C5 C6 H6 118.7 .
C6 C7 C8 115.9(3) .
C6 C7 H7 122.0 .
C8 C7 H7 122.0 .
N3 C8 C3 105.5(3) .
N3 C8 C7 132.3(3) .
C3 C8 C7 122.2(3) .
N1 C9 C10 109.6(3) .
N1 C9 H9A 109.7 .
C10 C9 H9A 109.7 .
N1 C9 H9B 109.7 .
C10 C9 H9B 109.7 .
H9A C9 H9B 108.2 .
N4 C10 N5 112.6(3) .
N4 C10 C9 123.6(3) .
N5 C10 C9 123.7(3) .
C12 C11 C16 120.8(3) .
C12 C11 N4 131.2(3) .
C16 C11 N4 107.9(3) .
C13 C12 C11 117.0(4) .
C13 C12 H12 121.5 .
C11 C12 H12 121.5 .
C14 C13 C12 121.5(4) .
C14 C13 H13 119.3 .
C12 C13 H13 119.3 .
C15 C14 C13 122.2(4) .
C15 C14 H14 118.9 .
C13 C14 H14 118.9 .
C14 C15 C16 116.8(4) .
C14 C15 H15 121.6 .
C16 C15 H15 121.6 .
N5 C16 C15 131.8(4) .
N5 C16 C11 106.4(3) .
C15 C16 C11 121.8(4) .
N1 C17 C18 110.9(3) .
N1 C17 H17A 109.5 .
C18 C17 H17A 109.5 .
N1 C17 H17B 109.5 .
C18 C17 H17B 109.5 .
H17A C17 H17B 108.1 .
N6 C18 N7 111.7(3) .
N6 C18 C17 124.5(3) .
N7 C18 C17 123.7(3) .
C20 C19 C24 121.5(3) .
C20 C19 N6 130.4(3) .
C24 C19 N6 108.1(3) .
C19 C20 C21 117.0(4) .
C19 C20 H20 121.5 .
C21 C20 H20 121.5 .
C20 C21 C22 121.3(5) .
C20 C21 H21 119.3 .
C22 C21 H21 119.3 .
C23 C22 C21 122.0(4) .
C23 C22 H22 119.0 .
C21 C22 H22 119.0 .
C22 C23 C24 116.9(4) .
C22 C23 H23 121.6 .
C24 C23 H23 121.6 .
N7 C24 C23 132.6(4) .
N7 C24 C19 106.1(3) .
C23 C24 C19 121.3(4) .
O2 C25 O1 124.0(3) .
O2 C25 C26 120.6(3) .
O1 C25 C26 115.4(3) .
C26 C26 C25 115.8(4) 2_666
C26 C26 H26 122.1 2_666
C25 C26 H26 122.1 .
C1 N1 C17 114.8(3) .
C1 N1 C9 112.6(3) .
C17 N1 C9 115.3(3) .
C1 N1 Cu1 105.27(19) .
C17 N1 Cu1 103.89(19) .
C9 N1 Cu1 103.23(18) .
C2 N2 C3 106.2(3) .
C2 N2 Cu1 119.3(2) .
C3 N2 Cu1 134.4(2) .
C2 N3 C8 107.5(3) .
C2 N3 H3A 128(3) .
C8 N3 H3A 124(3) .
C10 N4 C11 106.0(3) .
C10 N4 Cu1 119.1(2) .
C11 N4 Cu1 134.6(2) .
C10 N5 C16 107.0(3) .
C10 N5 H5A 126(3) .
C16 N5 H5A 126(3) .
C18 N6 C19 106.3(3) .
C18 N6 Cu1 118.9(2) .
C19 N6 Cu1 134.8(2) .
C18 N7 C24 107.8(3) .
C18 N7 H7A 121(3) .
C24 N7 H7A 131(3) .
C25 O1 Cu1 109.7(2) .
H7C O7 H7D 105(3) .
H8A O8 H8B 108(9) .
H9C O9 H9D 108(9) .
H10A O10 H10B 111(4) .
H10B O10' H10D 120(10) .
H10B O10' H10C 95(10) .
H10D O10' H10C 112(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.957(2) .
Cu1 N6 1.979(3) .
Cu1 N4 1.993(3) .
Cu1 N2 2.009(3) .
Cu1 N1 2.470(3) .
C1 N1 1.464(4) .
C1 C2 1.488(5) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.308(4) .
C2 N3 1.345(4) .
C3 C4 1.384(5) .
C3 N2 1.394(4) .
C3 C8 1.396(4) .
C4 C5 1.383(5) .
C4 H4 0.9300 .
C5 C6 1.386(6) .
C5 H5 0.9300 .
C6 C7 1.364(6) .
C6 H6 0.9300 .
C7 C8 1.397(5) .
C7 H7 0.9300 .
C8 N3 1.385(5) .
C9 N1 1.469(4) .
C9 C10 1.494(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N4 1.314(4) .
C10 N5 1.344(4) .
C11 C12 1.387(5) .
C11 C16 1.392(5) .
C11 N4 1.399(4) .
C12 C13 1.386(6) .
C12 H12 0.9300 .
C13 C14 1.386(7) .
C13 H13 0.9300 .
C14 C15 1.365(7) .
C14 H14 0.9300 .
C15 C16 1.391(5) .
C15 H15 0.9300 .
C16 N5 1.380(5) .
C17 N1 1.467(4) .
C17 C18 1.493(5) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N6 1.318(4) .
C18 N7 1.351(4) .
C19 C20 1.381(6) .
C19 C24 1.395(5) .
C19 N6 1.396(4) .
C20 C21 1.385(6) .
C20 H20 0.9300 .
C21 C22 1.393(7) .
C21 H21 0.9300 .
C22 C23 1.372(7) .
C22 H22 0.9300 .
C23 C24 1.391(5) .
C23 H23 0.9300 .
C24 N7 1.373(5) .
C25 O2 1.229(4) .
C25 O1 1.243(4) .
C25 C26 1.536(5) .
C26 C26 1.459(8) 2_666
C26 H26 0.9300 .
Cl1 O6' 1.304(10) .
Cl1 O5 1.368(9) .
Cl1 O4' 1.377(10) .
Cl1 O3 1.396(3) .
Cl1 O4 1.408(10) .
Cl1 O6 1.447(13) .
Cl1 O5' 1.451(9) .
N3 H3A 0.836(19) .
N5 H5A 0.85(4) .
N7 H7A 0.84(4) .
O7 H7C 0.84(6) .
O7 H7D 0.851(19) .
O8 H8A 0.82(8) .
O8 H8B 0.83(10) .
O9 H9C 0.83(6) .
O9 H9D 0.83(11) .
O10 H10A 0.82(2) .
O10 H10B 0.82(2) .
O10' H10B 0.9(2) .
O10' H10D 0.82(2) .
O10' H10C 0.81(2) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O5 0.836(19) 2.14(2) 2.957(11) 165(4) 2_776
N3 H3A O6 0.836(19) 2.59(3) 3.234(14) 135(3) 2_776
N5 H5A O8 0.85(4) 1.92(2) 2.769(6) 173(4) 1_655
N7 H7A O9 0.84(4) 1.99(2) 2.833(7) 177(4) 1_655
O7 H7C O2 0.84(6) 1.92(6) 2.759(4) 177(7) .
C9 H9B O1 0.97 2.30 3.244(4) 163.9 2_766
C17 H17A O1 0.97 2.40 3.336(5) 163.3 2_766
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_4
N1 C1 C2 N2 7.6(5) .
N1 C1 C2 N3 -172.7(3) .
N2 C3 C4 C5 179.1(3) .
C8 C3 C4 C5 -1.4(5) .
C3 C4 C5 C6 1.2(5) .
C4 C5 C6 C7 -0.7(6) .
C5 C6 C7 C8 0.3(5) .
C4 C3 C8 N3 -179.2(3) .
N2 C3 C8 N3 0.4(3) .
C4 C3 C8 C7 1.1(5) .
N2 C3 C8 C7 -179.3(3) .
C6 C7 C8 N3 179.9(3) .
C6 C7 C8 C3 -0.5(5) .
N1 C9 C10 N4 22.5(5) .
N1 C9 C10 N5 -160.7(3) .
C16 C11 C12 C13 -0.3(6) .
N4 C11 C12 C13 -178.8(4) .
C11 C12 C13 C14 0.0(7) .
C12 C13 C14 C15 0.3(9) .
C13 C14 C15 C16 -0.4(8) .
C14 C15 C16 N5 178.4(5) .
C14 C15 C16 C11 0.1(7) .
C12 C11 C16 N5 -178.5(3) .
N4 C11 C16 N5 0.3(4) .
C12 C11 C16 C15 0.2(6) .
N4 C11 C16 C15 179.0(4) .
N1 C17 C18 N6 -18.2(5) .
N1 C17 C18 N7 164.8(3) .
C24 C19 C20 C21 1.1(6) .
N6 C19 C20 C21 179.7(4) .
C19 C20 C21 C22 0.1(7) .
C20 C21 C22 C23 -1.1(8) .
C21 C22 C23 C24 0.8(8) .
C22 C23 C24 N7 -179.7(5) .
C22 C23 C24 C19 0.4(7) .
C20 C19 C24 N7 178.7(4) .
N6 C19 C24 N7 -0.1(4) .
C20 C19 C24 C23 -1.4(6) .
N6 C19 C24 C23 179.8(4) .
O2 C25 C26 C26 -5.0(9) 2_666
O1 C25 C26 C26 174.6(6) 2_666
C2 C1 N1 C17 105.0(3) .
C2 C1 N1 C9 -120.4(3) .
C2 C1 N1 Cu1 -8.7(3) .
C18 C17 N1 C1 -93.1(3) .
C18 C17 N1 C9 133.4(3) .
C18 C17 N1 Cu1 21.3(3) .
C10 C9 N1 C1 84.7(3) .
C10 C9 N1 C17 -140.9(3) .
C10 C9 N1 Cu1 -28.4(3) .
O1 Cu1 N1 C1 -173.7(2) .
N6 Cu1 N1 C1 103.7(2) .
N4 Cu1 N1 C1 -94.3(2) .
N2 Cu1 N1 C1 6.8(2) .
O1 Cu1 N1 C17 65.3(2) .
N6 Cu1 N1 C17 -17.4(2) .
N4 Cu1 N1 C17 144.7(2) .
N2 Cu1 N1 C17 -114.3(2) .
O1 Cu1 N1 C9 -55.3(2) .
N6 Cu1 N1 C9 -138.0(2) .
N4 Cu1 N1 C9 24.0(2) .
N2 Cu1 N1 C9 125.1(2) .
N3 C2 N2 C3 0.4(4) .
C1 C2 N2 C3 -179.8(3) .
N3 C2 N2 Cu1 179.5(2) .
C1 C2 N2 Cu1 -0.8(4) .
C4 C3 N2 C2 179.1(3) .
C8 C3 N2 C2 -0.5(3) .
C4 C3 N2 Cu1 0.2(5) .
C8 C3 N2 Cu1 -179.4(2) .
O1 Cu1 N2 C2 177.2(2) .
N6 Cu1 N2 C2 -79.5(2) .
N4 Cu1 N2 C2 70.3(2) .
N1 Cu1 N2 C2 -3.5(2) .
O1 Cu1 N2 C3 -4.0(4) .
N6 Cu1 N2 C3 99.3(3) .
N4 Cu1 N2 C3 -110.9(3) .
N1 Cu1 N2 C3 175.3(3) .
N2 C2 N3 C8 -0.2(4) .
C1 C2 N3 C8 -179.9(3) .
C3 C8 N3 C2 -0.1(3) .
C7 C8 N3 C2 179.5(3) .
N5 C10 N4 C11 -1.0(4) .
C9 C10 N4 C11 176.0(3) .
N5 C10 N4 Cu1 -175.4(2) .
C9 C10 N4 Cu1 1.6(4) .
C12 C11 N4 C10 179.1(4) .
C16 C11 N4 C10 0.4(4) .
C12 C11 N4 Cu1 -7.8(6) .
C16 C11 N4 Cu1 173.5(3) .
O1 Cu1 N4 C10 117.7(3) .
N6 Cu1 N4 C10 20.1(4) .
N2 Cu1 N4 C10 -89.2(3) .
N1 Cu1 N4 C10 -14.4(2) .
O1 Cu1 N4 C11 -54.8(3) .
N6 Cu1 N4 C11 -152.4(3) .
N2 Cu1 N4 C11 98.3(3) .
N1 Cu1 N4 C11 173.1(3) .
N4 C10 N5 C16 1.2(4) .
C9 C10 N5 C16 -175.8(3) .
C15 C16 N5 C10 -179.4(5) .
C11 C16 N5 C10 -0.9(4) .
N7 C18 N6 C19 -0.5(4) .
C17 C18 N6 C19 -177.8(3) .
N7 C18 N6 Cu1 178.1(2) .
C17 C18 N6 Cu1 0.8(5) .
C20 C19 N6 C18 -178.3(4) .
C24 C19 N6 C18 0.4(4) .
C20 C19 N6 Cu1 3.4(6) .
C24 C19 N6 Cu1 -177.9(3) .
O1 Cu1 N6 C18 -122.0(3) .
N4 Cu1 N6 C18 -24.8(4) .
N2 Cu1 N6 C18 85.4(3) .
N1 Cu1 N6 C18 9.4(2) .
O1 Cu1 N6 C19 56.1(3) .
N4 Cu1 N6 C19 153.3(3) .
N2 Cu1 N6 C19 -96.5(3) .
N1 Cu1 N6 C19 -172.5(3) .
N6 C18 N7 C24 0.4(4) .
C17 C18 N7 C24 177.7(3) .
C23 C24 N7 C18 180.0(4) .
C19 C24 N7 C18 -0.1(4) .
O2 C25 O1 Cu1 1.1(5) .
C26 C25 O1 Cu1 -178.5(3) .
N6 Cu1 O1 C25 -107.9(3) .
N4 Cu1 O1 C25 103.9(3) .
N2 Cu1 O1 C25 -4.4(4) .
N1 Cu1 O1 C25 176.5(2) .
