#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/71/7017180.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_7017180
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 H46 N14 O4, 2 (Cl O4), 8 (H2 O)'
_chemical_formula_sum            'C52 H62 Cl2 Cu2 N14 O20'
_chemical_formula_weight         1401.14
_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                112.292(1)
_cell_angle_beta                 99.127(2)
_cell_angle_gamma                100.434(2)
_cell_formula_units_Z            1
_cell_length_a                   10.7934(11)
_cell_length_b                   11.9882(13)
_cell_length_c                   13.8076(14)
_cell_measurement_reflns_used    6309
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.24
_cell_volume                     1574.2(3)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17215
_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  0.9204
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6448
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0440
_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)+(0.0752P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                5133
_reflns_number_total             6448
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10695c.txt
_cod_data_source_block           5
_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_sg_symbol_Hall     '-p 1'
_cod_database_code               7017180
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 0.93553(3) 0.70130(2) 0.65074(2) 0.03481(12) Uani 1 1 d . . .
C1 C 1.2325(3) 0.8379(2) 0.7792(2) 0.0479(7) Uani 1 1 d . . .
H1A H 1.3007 0.8910 0.7661 0.057 Uiso 1 1 calc R . .
H1B H 1.2723 0.8161 0.8353 0.057 Uiso 1 1 calc R . .
C2 C 1.1368(2) 0.9090(2) 0.81814(19) 0.0358(5) Uani 1 1 d . . .
C3 C 0.9582(2) 0.9637(2) 0.83524(19) 0.0343(5) Uani 1 1 d . . .
C4 C 0.8310(3) 0.9716(2) 0.8258(2) 0.0440(6) Uani 1 1 d . . .
H4 H 0.7628 0.9075 0.7729 0.053 Uiso 1 1 calc R . .
C5 C 0.8093(3) 1.0791(3) 0.8982(2) 0.0525(7) Uani 1 1 d . . .
H5A H 0.7248 1.0872 0.8943 0.063 Uiso 1 1 calc R . .
C6 C 0.9120(3) 1.1751(2) 0.9767(2) 0.0530(7) Uani 1 1 d . . .
H6 H 0.8938 1.2460 1.0239 0.064 Uiso 1 1 calc R . .
C7 C 1.0378(3) 1.1693(2) 0.9871(2) 0.0506(7) Uani 1 1 d . . .
H7 H 1.1056 1.2340 1.0399 0.061 Uiso 1 1 calc R . .
C8 C 1.0600(3) 1.0612(2) 0.91428(19) 0.0382(6) Uani 1 1 d . . .
C9 C 1.2013(3) 0.7299(3) 0.5826(2) 0.0472(6) Uani 1 1 d . . .
H9A H 1.2067 0.6486 0.5341 0.057 Uiso 1 1 calc R . .
H9B H 1.2849 0.7892 0.6011 0.057 Uiso 1 1 calc R . .
C10 C 1.0980(3) 0.7691(2) 0.5263(2) 0.0405(6) Uani 1 1 d . . .
C11 C 0.9141(3) 0.8034(2) 0.4732(2) 0.0430(6) Uani 1 1 d . . .
C12 C 0.7893(3) 0.8179(3) 0.4594(3) 0.0578(8) Uani 1 1 d . . .
H12 H 0.7340 0.8000 0.4999 0.069 Uiso 1 1 calc R . .
C13 C 0.7508(4) 0.8605(3) 0.3822(3) 0.0748(10) Uani 1 1 d . . .
H13 H 0.6676 0.8718 0.3706 0.090 Uiso 1 1 calc R . .
C14 C 0.8337(4) 0.8869(3) 0.3216(3) 0.0766(11) Uani 1 1 d . . .
H14 H 0.8039 0.9143 0.2699 0.092 Uiso 1 1 calc R . .
C15 C 0.9560(4) 0.8741(3) 0.3358(3) 0.0686(9) Uani 1 1 d . . .
H15 H 1.0109 0.8930 0.2954 0.082 Uiso 1 1 calc R . .
C16 C 0.9970(3) 0.8314(3) 0.4129(2) 0.0505(7) Uani 1 1 d . . .
C17 C 1.1864(2) 0.6104(2) 0.6937(2) 0.0416(6) Uani 1 1 d . . .
H17A H 1.2701 0.6276 0.7421 0.050 Uiso 1 1 calc R . .
H17B H 1.1826 0.5449 0.6243 0.050 Uiso 1 1 calc R . .
C18 C 1.0795(2) 0.5681(2) 0.7390(2) 0.0383(6) Uani 1 1 d . . .
C19 C 0.8931(3) 0.5332(2) 0.7762(2) 0.0404(6) Uani 1 1 d . . .
C20 C 0.7687(3) 0.5310(3) 0.7910(2) 0.0519(7) Uani 1 1 d . . .
H20 H 0.7193 0.5766 0.7682 0.062 Uiso 1 1 calc R . .
C21 C 0.7213(3) 0.4580(3) 0.8410(3) 0.0683(9) Uani 1 1 d . . .
H21 H 0.6378 0.4537 0.8515 0.082 Uiso 1 1 calc R . .
C22 C 0.7956(4) 0.3913(3) 0.8758(3) 0.0785(11) Uani 1 1 d . . .
H22 H 0.7603 0.3436 0.9093 0.094 Uiso 1 1 calc R . .
C23 C 0.9178(4) 0.3928(3) 0.8631(3) 0.0709(10) Uani 1 1 d . . .
H23 H 0.9667 0.3477 0.8871 0.085 Uiso 1 1 calc R . .
C24 C 0.9665(3) 0.4657(3) 0.8121(2) 0.0490(7) Uani 1 1 d . . .
C25 C 0.6828(2) 0.5907(2) 0.5615(2) 0.0452(6) Uani 1 1 d D . .
C26 C 0.5628(8) 0.4817(10) 0.4900(6) 0.053(3) Uani 0.65(3) 1 d PD . 1
H26A H 0.5624 0.4582 0.4145 0.064 Uiso 0.65(3) 1 calc PR . 1
H26B H 0.5670 0.4099 0.5057 0.064 Uiso 0.65(3) 1 calc PR . 1
C26' C 0.5555(14) 0.512(2) 0.4771(13) 0.058(5) Uani 0.35(3) 1 d PD . 2
H26C H 0.5344 0.5543 0.4316 0.070 Uiso 0.35(3) 1 calc PR . 2
H26D H 0.5680 0.4326 0.4315 0.070 Uiso 0.35(3) 1 calc PR . 2
Cl1 Cl 0.50455(8) 0.76119(9) 1.01035(8) 0.0708(2) Uani 1 1 d D . .
N1 N 1.17277(19) 0.72398(18) 0.68031(16) 0.0365(5) Uani 1 1 d . . .
N2 N 1.01091(19) 0.86918(17) 0.77657(15) 0.0340(4) Uani 1 1 d . . .
N3 N 1.1715(2) 1.02319(18) 0.90089(17) 0.0414(5) Uani 1 1 d . . .
H3 H 1.2494 1.0650 0.9386 0.050 Uiso 1 1 calc R . .
N4 N 0.9814(2) 0.76358(18) 0.54382(16) 0.0386(5) Uani 1 1 d . . .
N5 N 1.1124(2) 0.8092(2) 0.44895(18) 0.0494(6) Uani 1 1 d . . .
H5 H 1.1814 0.8191 0.4261 0.059 Uiso 1 1 calc R . .
N6 N 0.96823(19) 0.59741(18) 0.73094(16) 0.0368(5) Uani 1 1 d . . .
N7 N 1.0842(2) 0.4904(2) 0.78799(19) 0.0468(5) Uani 1 1 d . . .
H7A H 1.1490 0.4616 0.8017 0.056 Uiso 1 1 calc R . .
O1 O 0.78872(16) 0.56622(16) 0.54383(14) 0.0439(4) Uani 1 1 d . . .
O2 O 0.67825(18) 0.68707(18) 0.63387(18) 0.0628(6) Uani 1 1 d . . .
O3 O 0.5890(8) 0.7934(15) 0.9522(5) 0.106(4) Uani 0.62(2) 1 d PD A 1
O4 O 0.5342(10) 0.8630(12) 1.1155(7) 0.140(5) Uani 0.62(2) 1 d PD A 1
O5 O 0.3743(7) 0.737(2) 0.9581(17) 0.087(5) Uani 0.62(2) 1 d PD A 1
O6 O 0.5231(11) 0.6535(8) 1.0221(12) 0.149(5) Uani 0.62(2) 1 d PD A 1
O3' O 0.5559(15) 0.8622(18) 0.9820(19) 0.115(6) Uani 0.38(2) 1 d PD A 2
O4' O 0.543(2) 0.794(3) 1.1182(9) 0.181(10) Uani 0.38(2) 1 d PD A 2
O6' O 0.544(2) 0.6557(19) 0.946(3) 0.229(13) Uani 0.38(2) 1 d PD A 2
O5' O 0.3684(10) 0.721(3) 0.968(2) 0.082(6) Uani 0.38(2) 1 d PD A 2
O7 O 0.3500(4) 0.8340(5) 0.3877(4) 0.1423(14) Uani 1 1 d D . .
H7B H 0.386(8) 0.896(5) 0.445(4) 0.213 Uiso 1 1 d D . .
H7C H 0.328(8) 0.859(8) 0.341(5) 0.213 Uiso 1 1 d D . .
O8 O 0.5046(3) 0.7999(3) 0.7339(2) 0.0897(8) Uani 1 1 d D . .
H8B H 0.565(4) 0.771(5) 0.712(4) 0.135 Uiso 1 1 d D . .
H8A H 0.524(5) 0.824(5) 0.8021(11) 0.135 Uiso 1 1 d D . .
O9 O 0.3113(4) 0.4280(4) 0.8435(4) 0.1437(16) Uani 1 1 d D . .
H9C H 0.269(7) 0.392(7) 0.874(6) 0.216 Uiso 1 1 d D . .
H9D H 0.373(5) 0.484(5) 0.890(5) 0.216 Uiso 1 1 d D . .
O10 O 0.4759(9) 0.0769(14) 0.4037(10) 0.160(6) Uani 0.573(14) 1 d PD B 1
H10A H 0.48(3) 0.023(19) 0.346(11) 0.240 Uiso 0.573(14) 1 d PD B 1
H10B H 0.456(16) 0.136(11) 0.396(16) 0.240 Uiso 0.573(14) 1 d PD B 1
O10' O 0.4892(10) -0.0140(12) 0.3078(12) 0.112(5) Uani 0.427(14) 1 d PD B 2
H10C H 0.470(16) 0.037(12) 0.287(14) 0.168 Uiso 0.427(14) 1 d PD B 2
H10D H 0.451(15) -0.085(6) 0.263(11) 0.168 Uiso 0.427(14) 1 d PD B 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 N4 92.94(8) .
O1 Cu1 N6 91.28(8) .
N4 Cu1 N6 147.77(9) .
O1 Cu1 N2 152.15(8) .
N4 Cu1 N2 93.76(8) .
N6 Cu1 N2 97.24(8) .
O1 Cu1 N1 130.82(7) .
N4 Cu1 N1 77.00(8) .
N6 Cu1 N1 76.14(8) .
N2 Cu1 N1 77.02(7) .
N1 C1 C2 112.6(2) .
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 112.1(2) .
N2 C2 C1 124.7(2) .
N3 C2 C1 123.1(2) .
C4 C3 N2 131.0(2) .
C4 C3 C8 120.8(2) .
N2 C3 C8 108.1(2) .
C3 C4 C5 117.3(3) .
C3 C4 H4 121.4 .
C5 C4 H4 121.4 .
C4 C5 C6 121.1(3) .
C4 C5 H5A 119.5 .
C6 C5 H5A 119.5 .
C7 C6 C5 122.5(2) .
C7 C6 H6 118.7 .
C5 C6 H6 118.7 .
C6 C7 C8 116.6(3) .
C6 C7 H7 121.7 .
C8 C7 H7 121.7 .
N3 C8 C7 132.6(2) .
N3 C8 C3 105.7(2) .
C7 C8 C3 121.7(3) .
N1 C9 C10 111.1(2) .
N1 C9 H9A 109.4 .
C10 C9 H9A 109.4 .
N1 C9 H9B 109.4 .
C10 C9 H9B 109.4 .
H9A C9 H9B 108.0 .
N4 C10 N5 112.1(2) .
N4 C10 C9 124.0(2) .
N5 C10 C9 123.9(2) .
C12 C11 C16 121.5(2) .
C12 C11 N4 130.4(3) .
C16 C11 N4 108.1(2) .
C11 C12 C13 116.6(3) .
C11 C12 H12 121.7 .
C13 C12 H12 121.7 .
C12 C13 C14 121.6(3) .
C12 C13 H13 119.2 .
C14 C13 H13 119.2 .
C15 C14 C13 122.0(3) .
C15 C14 H14 119.0 .
C13 C14 H14 119.0 .
C14 C15 C16 117.6(3) .
C14 C15 H15 121.2 .
C16 C15 H15 121.2 .
N5 C16 C15 133.3(3) .
N5 C16 C11 105.8(2) .
C15 C16 C11 120.9(3) .
N1 C17 C18 109.71(19) .
N1 C17 H17A 109.7 .
C18 C17 H17A 109.7 .
N1 C17 H17B 109.7 .
C18 C17 H17B 109.7 .
H17A C17 H17B 108.2 .
N6 C18 N7 112.3(2) .
N6 C18 C17 124.0(2) .
N7 C18 C17 123.7(2) .
C20 C19 C24 120.8(3) .
C20 C19 N6 131.1(2) .
C24 C19 N6 108.1(2) .
C21 C20 C19 117.1(3) .
C21 C20 H20 121.4 .
C19 C20 H20 121.4 .
C22 C21 C20 121.3(3) .
C22 C21 H21 119.4 .
C20 C21 H21 119.4 .
C23 C22 C21 122.7(3) .
C23 C22 H22 118.6 .
C21 C22 H22 118.6 .
C22 C23 C24 116.6(3) .
C22 C23 H23 121.7 .
C24 C23 H23 121.7 .
N7 C24 C19 106.1(2) .
N7 C24 C23 132.3(3) .
C19 C24 C23 121.6(3) .
O2 C25 O1 123.0(2) .
O2 C25 C26' 116.4(7) .
O1 C25 C26' 119.3(7) .
O2 C25 C26 123.9(5) .
O1 C25 C26 112.8(5) .
C26 C26 C25 110.8(8) 2_666
C26 C26 H26A 109.5 2_666
C25 C26 H26A 109.5 .
C26 C26 H26B 109.5 2_666
C25 C26 H26B 109.5 .
H26A C26 H26B 108.1 .
C26' C26' C25 114.2(15) 2_666
C26' C26' H26C 108.7 2_666
C25 C26' H26C 108.7 .
C26' C26' H26D 108.7 2_666
C25 C26' H26D 108.7 .
H26C C26' H26D 107.6 .
O4' Cl1 O5 121.8(14) .
O4' Cl1 O3 122.4(11) .
O5 Cl1 O3 111.6(10) .
O5 Cl1 O6 108.6(11) .
O3 Cl1 O6 109.6(6) .
O4' Cl1 O5' 114.1(18) .
O3 Cl1 O5' 121.7(15) .
O6 Cl1 O5' 98.5(16) .
O4' Cl1 O6' 113.6(13) .
O5 Cl1 O6' 104.2(15) .
O5' Cl1 O6' 101.7(17) .
O5 Cl1 O4 109.4(10) .
O3 Cl1 O4 108.4(5) .
O6 Cl1 O4 109.2(6) .
O5' Cl1 O4 108.6(14) .
O6' Cl1 O4 144.3(12) .
O4' Cl1 O3' 111.9(11) .
O5 Cl1 O3' 96.7(11) .
O6 Cl1 O3' 146.3(8) .
O5' Cl1 O3' 108.2(16) .
O6' Cl1 O3' 106.5(11) .
C9 N1 C1 115.0(2) .
C9 N1 C17 115.0(2) .
C1 N1 C17 112.8(2) .
C9 N1 Cu1 103.89(14) .
C1 N1 Cu1 105.48(14) .
C17 N1 Cu1 102.92(14) .
C2 N2 C3 106.31(19) .
C2 N2 Cu1 119.53(16) .
C3 N2 Cu1 134.14(16) .
C2 N3 C8 107.7(2) .
C2 N3 H3 126.1 .
C8 N3 H3 126.1 .
C10 N4 C11 106.2(2) .
C10 N4 Cu1 119.30(17) .
C11 N4 Cu1 134.50(18) .
C10 N5 C16 107.8(2) .
C10 N5 H5 126.1 .
C16 N5 H5 126.1 .
C18 N6 C19 106.1(2) .
C18 N6 Cu1 118.81(17) .
C19 N6 Cu1 134.75(17) .
C18 N7 C24 107.4(2) .
C18 N7 H7A 126.3 .
C24 N7 H7A 126.3 .
C25 O1 Cu1 109.62(15) .
H7B O7 H7C 109(9) .
H8B O8 H8A 106(5) .
H9C O9 H9D 108(8) .
H10A O10 H10B 111(10) .
H10C O10' H10D 111(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9564(17) .
Cu1 N4 1.979(2) .
Cu1 N6 1.996(2) .
Cu1 N2 2.0091(19) .
Cu1 N1 2.476(2) .
C1 N1 1.461(3) .
C1 C2 1.493(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.309(3) .
C2 N3 1.346(3) .
C3 C4 1.382(4) .
C3 N2 1.395(3) .
C3 C8 1.397(3) .
C4 C5 1.386(4) .
C4 H4 0.9300 .
C5 C6 1.392(4) .
C5 H5A 0.9300 .
C6 C7 1.360(4) .
C6 H6 0.9300 .
C7 C8 1.396(4) .
C7 H7 0.9300 .
C8 N3 1.377(3) .
C9 N1 1.455(3) .
C9 C10 1.503(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N4 1.313(3) .
C10 N5 1.346(3) .
C11 C12 1.382(4) .
C11 C16 1.395(4) .
C11 N4 1.400(3) .
C12 C13 1.386(4) .
C12 H12 0.9300 .
C13 C14 1.390(5) .
C13 H13 0.9300 .
C14 C15 1.349(5) .
C14 H14 0.9300 .
C15 C16 1.392(4) .
C15 H15 0.9300 .
C16 N5 1.376(4) .
C17 N1 1.471(3) .
C17 C18 1.497(4) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N6 1.311(3) .
C18 N7 1.346(3) .
C19 C20 1.386(4) .
C19 C24 1.392(4) .
C19 N6 1.393(3) .
C20 C21 1.384(4) .
C20 H20 0.9300 .
C21 C22 1.383(5) .
C21 H21 0.9300 .
C22 C23 1.356(5) .
C22 H22 0.9300 .
C23 C24 1.398(4) .
C23 H23 0.9300 .
C24 N7 1.373(4) .
C25 O2 1.223(3) .
C25 O1 1.268(3) .
C25 C26' 1.524(8) .
C25 C26 1.537(5) .
C26 C26 1.53(2) 2_666
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26' C26' 1.47(5) 2_666
C26' H26C 0.9700 .
C26' H26D 0.9700 .
Cl1 O4' 1.357(9) .
Cl1 O5 1.398(6) .
Cl1 O3 1.402(5) .
Cl1 O6 1.405(6) .
Cl1 O5' 1.411(9) .
Cl1 O6' 1.425(9) .
Cl1 O4 1.437(7) .
Cl1 O3' 1.454(8) .
N3 H3 0.8600 .
N5 H5 0.8600 .
N7 H7A 0.8600 .
O7 H7B 0.83(6) .
O7 H7C 0.83(8) .
O8 H8B 0.84(5) .
O8 H8A 0.851(10) .
O9 H9C 0.84(8) .
O9 H9D 0.83(6) .
O10 H10A 0.821(11) .
O10 H10B 0.818(11) .
O10' H10A 0.59(5) .
O10' H10C 0.819(11) .
O10' H10D 0.822(11) .
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 H3 O3 0.86 2.09 2.920(8) 163.3 2_777
N5 H5 O7 0.86 1.97 2.825(5) 172.3 1_655
N7 H7A O9 0.86 1.92 2.767(4) 169.7 1_655
O7 H7B O10 0.83(6) 2.52(9) 2.891(13) 108(7) 1_565
O7 H7B O10 0.83(6) 2.24(7) 2.862(11) 133(8) 2_666
O8 H8A O3 0.851(10) 2.26(3) 3.041(10) 152(5) .
O8 H8B O2 0.84(5) 1.93(5) 2.752(3) 168(5) .
O9 H9D O6 0.83(6) 2.269(19) 3.088(11) 172(8) .
O10 H10B O8 0.818(11) 2.27(16) 2.826(10) 126(17) 2_666
C1 H1B O5 0.97 2.44 3.41(2) 172.8 1_655
C4 H4 O2 0.93 2.49 3.331(3) 149.8 .
C9 H9A O1 0.97 2.40 3.341(3) 163.8 2_766
C17 H17B O1 0.97 2.30 3.244(3) 164.2 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 7.0(4) .
N1 C1 C2 N3 -172.7(2) .
N2 C3 C4 C5 179.3(2) .
C8 C3 C4 C5 -0.6(4) .
C3 C4 C5 C6 0.4(4) .
C4 C5 C6 C7 -0.2(4) .
C5 C6 C7 C8 0.1(4) .
C6 C7 C8 N3 -179.8(3) .
C6 C7 C8 C3 -0.3(4) .
C4 C3 C8 N3 -179.8(2) .
N2 C3 C8 N3 0.3(3) .
C4 C3 C8 C7 0.6(4) .
N2 C3 C8 C7 -179.3(2) .
N1 C9 C10 N4 -18.2(4) .
N1 C9 C10 N5 164.6(2) .
C16 C11 C12 C13 0.6(4) .
N4 C11 C12 C13 179.5(3) .
C11 C12 C13 C14 0.2(5) .
C12 C13 C14 C15 -0.9(6) .
C13 C14 C15 C16 0.8(5) .
C14 C15 C16 N5 -179.1(3) .
C14 C15 C16 C11 -0.1(5) .
C12 C11 C16 N5 178.6(3) .
N4 C11 C16 N5 -0.5(3) .
C12 C11 C16 C15 -0.6(4) .
N4 C11 C16 C15 -179.8(3) .
N1 C17 C18 N6 22.7(3) .
N1 C17 C18 N7 -160.7(2) .
C24 C19 C20 C21 -0.9(4) .
N6 C19 C20 C21 -178.9(3) .
C19 C20 C21 C22 0.7(5) .
C20 C21 C22 C23 -0.2(6) .
C21 C22 C23 C24 -0.2(6) .
C20 C19 C24 N7 -178.4(2) .
N6 C19 C24 N7 0.0(3) .
C20 C19 C24 C23 0.6(4) .
N6 C19 C24 C23 179.0(3) .
C22 C23 C24 N7 178.6(3) .
C22 C23 C24 C19 0.0(5) .
O2 C25 C26 C26 8.7(18) 2_666
O1 C25 C26 C26 -176.9(12) 2_666
C26' C25 C26 C26 -62(3) 2_666
O2 C25 C26' C26' -49(4) 2_666
O1 C25 C26' C26' 143(2) 2_666
C26 C25 C26' C26' 70(5) 2_666
C10 C9 N1 C1 -93.2(3) .
C10 C9 N1 C17 133.3(2) .
C10 C9 N1 Cu1 21.6(2) .
C2 C1 N1 C9 105.6(3) .
C2 C1 N1 C17 -119.8(2) .
C2 C1 N1 Cu1 -8.2(3) .
C18 C17 N1 C9 -140.6(2) .
C18 C17 N1 C1 84.8(3) .
C18 C17 N1 Cu1 -28.4(2) .
O1 Cu1 N1 C9 64.81(18) .
N4 Cu1 N1 C9 -17.73(15) .
N6 Cu1 N1 C9 144.29(17) .
N2 Cu1 N1 C9 -114.76(16) .
O1 Cu1 N1 C1 -173.85(16) .
N4 Cu1 N1 C1 103.61(17) .
N6 Cu1 N1 C1 -94.38(17) .
N2 Cu1 N1 C1 6.58(16) .
O1 Cu1 N1 C17 -55.45(18) .
N4 Cu1 N1 C17 -138.00(16) .
N6 Cu1 N1 C17 24.02(14) .
N2 Cu1 N1 C17 124.97(16) .
N3 C2 N2 C3 0.4(3) .
C1 C2 N2 C3 -179.3(2) .
N3 C2 N2 Cu1 179.41(15) .
C1 C2 N2 Cu1 -0.3(3) .
C4 C3 N2 C2 179.7(2) .
C8 C3 N2 C2 -0.4(3) .
C4 C3 N2 Cu1 0.9(4) .
C8 C3 N2 Cu1 -179.22(17) .
O1 Cu1 N2 C2 177.13(17) .
N4 Cu1 N2 C2 -79.30(18) .
N6 Cu1 N2 C2 70.35(19) .
N1 Cu1 N2 C2 -3.57(17) .
O1 Cu1 N2 C3 -4.2(3) .
N4 Cu1 N2 C3 99.4(2) .
N6 Cu1 N2 C3 -111.0(2) .
N1 Cu1 N2 C3 175.1(2) .
N2 C2 N3 C8 -0.2(3) .
C1 C2 N3 C8 179.5(2) .
C7 C8 N3 C2 179.5(3) .
C3 C8 N3 C2 -0.1(3) .
N5 C10 N4 C11 -0.3(3) .
C9 C10 N4 C11 -177.7(2) .
N5 C10 N4 Cu1 177.84(16) .
C9 C10 N4 Cu1 0.4(3) .
C12 C11 N4 C10 -178.6(3) .
C16 C11 N4 C10 0.5(3) .
C12 C11 N4 Cu1 3.8(4) .
C16 C11 N4 Cu1 -177.19(18) .
O1 Cu1 N4 C10 -121.52(18) .
N6 Cu1 N4 C10 -24.4(3) .
N2 Cu1 N4 C10 85.52(19) .
N1 Cu1 N4 C10 9.77(18) .
O1 Cu1 N4 C11 55.9(2) .
N6 Cu1 N4 C11 153.0(2) .
N2 Cu1 N4 C11 -97.0(2) .
N1 Cu1 N4 C11 -172.8(2) .
N4 C10 N5 C16 -0.1(3) .
C9 C10 N5 C16 177.4(2) .
C15 C16 N5 C10 179.5(3) .
C11 C16 N5 C10 0.4(3) .
N7 C18 N6 C19 -1.0(3) .
C17 C18 N6 C19 176.0(2) .
N7 C18 N6 Cu1 -175.40(16) .
C17 C18 N6 Cu1 1.6(3) .
C20 C19 N6 C18 178.8(3) .
C24 C19 N6 C18 0.6(3) .
C20 C19 N6 Cu1 -8.1(4) .
C24 C19 N6 Cu1 173.65(19) .
O1 Cu1 N6 C18 117.51(18) .
N4 Cu1 N6 C18 19.9(3) .
N2 Cu1 N6 C18 -89.06(18) .
N1 Cu1 N6 C18 -14.40(17) .
O1 Cu1 N6 C19 -54.9(2) .
N4 Cu1 N6 C19 -152.5(2) .
N2 Cu1 N6 C19 98.5(2) .
N1 Cu1 N6 C19 173.2(2) .
N6 C18 N7 C24 1.1(3) .
C17 C18 N7 C24 -175.9(2) .
C19 C24 N7 C18 -0.6(3) .
C23 C24 N7 C18 -179.5(3) .
O2 C25 O1 Cu1 1.7(4) .
C26' C25 O1 Cu1 168.7(14) .
C26 C25 O1 Cu1 -172.7(6) .
N4 Cu1 O1 C25 -107.93(19) .
N6 Cu1 O1 C25 104.03(19) .
N2 Cu1 O1 C25 -4.2(3) .
N1 Cu1 O1 C25 176.74(16) .
