#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:21:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179478 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/75/4337556.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_4337556
loop_
_publ_author_name
'Hernández-Gil, Javier'
'Ferrer, Sacramento'
'Castiñeiras, Alfonso'
'Liu-González, Malva'
'Lloret, Francesc'
'Ribes, Angela'
'Coga, Lucija'
'Bernecker, Anja'
'Mareque-Rivas, Juan C'
_publ_section_title
;
 Two novel ternary dicopper(II) μ-guanazole complexes with aromatic
 amines strongly activated by quantum dots for DNA cleavage.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              578
_journal_page_last               593
_journal_paper_doi               10.1021/ic4027249
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C26 H25 Cu2 N13 O14'
_chemical_formula_sum            'C26 H25 Cu2 N13 O14'
_chemical_formula_weight         870.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.673(5)
_cell_angle_beta                 102.037(5)
_cell_angle_gamma                108.806(5)
_cell_formula_units_Z            2
_cell_length_a                   10.725(5)
_cell_length_b                   12.310(5)
_cell_length_c                   14.278(5)
_cell_measurement_reflns_used    4024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     1648.7(12)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9696
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.7697
_exptl_absorpt_correction_T_min  0.6663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0603
_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)+(0.1020P)²+3.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.2029
_reflns_number_gt                4547
_reflns_number_total             6476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4027249_si_002.cif
_cod_data_source_block           12acsfar2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4337556
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
Cu1 Cu 0.60110(3) 0.18792(3) 0.39854(2) 0.04225(17) Uani 1 1 d .
Cu2 Cu -0.00938(3) -0.13393(3) 0.16512(2) 0.04440(17) Uani 1 1 d .
O1 O 0.6491(2) 0.0489(2) 0.4042(2) 0.0617(6) Uani 1 1 d .
H1A H 0.6628 0.0146 0.3414 0.092 Uiso 1 1 d R
H1B H 0.5751 -0.0110 0.4148 0.092 Uiso 1 1 d R
O2 O -0.0354(3) 0.0201(2) 0.1857(2) 0.0658(6) Uani 1 1 d .
H2A H 0.0342 0.0756 0.1678 0.099 Uiso 1 1 d R
H2B H -0.0270 0.0542 0.2556 0.099 Uiso 1 1 d R
O11 O 0.7115(4) 0.2133(4) 0.2636(3) 0.0867(15) Uani 1 1 d .
O12 O 0.8418(3) 0.2051(3) 0.1726(2) 0.0766(8) Uani 1 1 d .
O13 O 0.6275(3) 0.0791(3) 0.1174(2) 0.0887(11) Uani 1 1 d .
O21 O 0.5147(2) 0.1840(2) 0.54200(16) 0.0609(6) Uani 1 1 d .
O22 O 0.6605(3) 0.33540(19) 0.6728(2) 0.0654(6) Uani 1 1 d .
O23 O 0.5765(3) 0.1603(2) 0.6870(2) 0.0677(6) Uani 1 1 d .
O31 O -0.0529(3) -0.1668(4) -0.01348(18) 0.0847(11) Uani 1 1 d .
O32 O -0.1672(4) -0.2055(4) -0.1655(2) 0.0945(12) Uani 1 1 d .
O33 O -0.2399(4) -0.3278(3) -0.0852(3) 0.0963(11) Uani 1 1 d .
O41 O -0.0274(2) -0.1140(2) 0.35319(18) 0.0567(5) Uani 1 1 d .
O42 O -0.1172(3) 0.0214(2) 0.3601(2) 0.0679(6) Uani 1 1 d .
O43 O -0.1999(4) -0.1301(4) 0.4115(3) 0.0912(10) Uani 1 1 d .
N1 N 0.4158(2) 0.07932(19) 0.29643(17) 0.0433(5) Uani 1 1 d .
N2 N 0.4068(3) 0.0367(2) 0.19614(18) 0.0527(5) Uani 1 1 d .
H2 H 0.4747 0.0546 0.1717 0.063 Uiso 1 1 d R
N3 N 0.1970(2) -0.04486(19) 0.20499(15) 0.0424(4) Uani 1 1 d .
N4 N 0.2505(3) 0.0488(3) 0.38194(18) 0.0594(7) Uani 1 1 d .
H41 H 0.3110 0.0979 0.4387 0.071 Uiso 1 1 d R
H42 H 0.1658 0.0130 0.3791 0.071 Uiso 1 1 d R
N5 N 0.2361(4) -0.0965(4) 0.0446(2) 0.0847(13) Uani 1 1 d .
H5A H 0.2954 -0.0886 0.0117 0.102 Uiso 1 1 d R
H5B H 0.1505 -0.1430 0.0135 0.102 Uiso 1 1 d R
N6 N 0.5762(2) 0.3403(2) 0.39314(16) 0.0413(4) Uani 1 1 d .
N7 N 0.7848(2) 0.30531(19) 0.49845(15) 0.0411(4) Uani 1 1 d .
N8 N -0.0072(2) -0.3001(2) 0.14857(15) 0.0435(5) Uani 1 1 d .
N9 N -0.2129(2) -0.2247(2) 0.14485(16) 0.0501(5) Uani 1 1 d .
N11 N 0.7298(3) 0.1650(2) 0.18687(19) 0.0511(5) Uani 1 1 d .
N21 N 0.5860(2) 0.2280(2) 0.63470(17) 0.0461(5) Uani 1 1 d .
N31 N -0.1559(3) -0.2344(3) -0.08760(19) 0.0582(6) Uani 1 1 d .
N41 N -0.1145(2) -0.0742(2) 0.37764(18) 0.0525(5) Uani 1 1 d .
C1 C 0.2882(2) 0.02824(19) 0.29834(18) 0.0401(5) Uani 1 1 d .
C2 C 0.2771(3) -0.0366(3) 0.1430(2) 0.0494(6) Uani 1 1 d .
C61 C 0.4712(3) 0.3561(3) 0.3364(2) 0.0483(5) Uani 1 1 d .
H61 H 0.3960 0.2879 0.2909 0.058 Uiso 1 1 d R
C62 C 0.4701(3) 0.4688(3) 0.3426(2) 0.0551(6) Uani 1 1 d .
H62 H 0.3954 0.4757 0.3015 0.066 Uiso 1 1 d R
C63 C 0.5793(3) 0.5714(3) 0.4094(2) 0.0550(6) Uani 1 1 d .
H53 H 0.5789 0.6479 0.4139 0.066 Uiso 1 1 d R
C64 C 0.6920(3) 0.5597(2) 0.4712(2) 0.0477(5) Uani 1 1 d .
C65 C 0.8092(3) 0.6580(2) 0.5444(2) 0.0555(6) Uani 1 1 d .
H65 H 0.8142 0.7368 0.5534 0.067 Uiso 1 1 d R
C66 C 0.9137(3) 0.6406(3) 0.6017(2) 0.0527(6) Uani 1 1 d .
H66 H 0.9878 0.7070 0.6505 0.063 Uiso 1 1 d R
C67 C 0.9113(3) 0.5205(2) 0.58748(17) 0.0449(5) Uani 1 1 d .
C68 C 1.0205(3) 0.4956(3) 0.63949(19) 0.0487(5) Uani 1 1 d .
H68 H 1.1001 0.5583 0.6863 0.058 Uiso 1 1 d R
C69 C 1.0073(3) 0.3780(3) 0.6196(2) 0.0498(6) Uani 1 1 d .
H69 H 1.0778 0.3599 0.6536 0.060 Uiso 1 1 d R
C70 C 0.8886(3) 0.2846(2) 0.54898(18) 0.0465(5) Uani 1 1 d .
H70 H 0.8817 0.2050 0.5366 0.056 Uiso 1 1 d R
C71 C 0.7974(2) 0.4225(2) 0.51679(16) 0.0392(4) Uani 1 1 d .
C72 C 0.6851(2) 0.4412(2) 0.45887(18) 0.0416(5) Uani 1 1 d .
C81 C 0.0969(3) -0.3367(3) 0.1497(2) 0.0500(6) Uani 1 1 d .
H81 H 0.1849 -0.2792 0.1619 0.060 Uiso 1 1 d R
C82 C 0.0806(4) -0.4560(3) 0.1335(2) 0.0596(7) Uani 1 1 d .
H82 H 0.1562 -0.4776 0.1341 0.072 Uiso 1 1 d R
C83 C -0.0473(4) -0.5432(3) 0.1164(2) 0.0589(8) Uani 1 1 d .
H83 H -0.0598 -0.6242 0.1042 0.071 Uiso 1 1 d R
C84 C -0.1596(3) -0.5071(3) 0.1176(2) 0.0539(7) Uani 1 1 d .
C85 C -0.2974(4) -0.5877(3) 0.1085(3) 0.0699(11) Uani 1 1 d .
H85 H -0.3168 -0.6698 0.0975 0.084 Uiso 1 1 d R
C86 C -0.3971(4) -0.5468(4) 0.1163(3) 0.0722(10) Uani 1 1 d .
H86 H -0.4835 -0.6004 0.1126 0.087 Uiso 1 1 d R
C87 C -0.3744(3) -0.4224(4) 0.1296(2) 0.0621(8) Uani 1 1 d .
C88 C -0.4744(4) -0.3732(4) 0.1348(3) 0.0743(10) Uani 1 1 d .
H88 H -0.5623 -0.4220 0.1328 0.089 Uiso 1 1 d R
C89 C -0.4448(4) -0.2573(5) 0.1428(3) 0.0770(11) Uani 1 1 d .
H89 H -0.5116 -0.2250 0.1467 0.092 Uiso 1 1 d R
C90 C -0.3122(3) -0.1833(4) 0.1450(2) 0.0630(8) Uani 1 1 d .
H90 H -0.2943 -0.1036 0.1467 0.076 Uiso 1 1 d R
C91 C -0.2441(3) -0.3422(3) 0.13610(17) 0.0487(5) Uani 1 1 d .
C92 C -0.1340(3) -0.3850(2) 0.13289(18) 0.0463(5) 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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N6 172.90(9) y
O1 Cu1 N7 91.94(10) y
N6 Cu1 N7 82.63(9) y
O1 Cu1 N1 91.50(11) y
N6 Cu1 N1 93.86(10) y
N7 Cu1 N1 176.43(9) y
O1 Cu1 O21 91.29(11) y
N6 Cu1 O21 93.01(9) y
N7 Cu1 O21 87.17(8) y
N1 Cu1 O21 93.69(9) y
O2 Cu2 N8 172.15(10) y
O2 Cu2 N3 90.85(11) y
N8 Cu2 N3 96.12(9) y
O2 Cu2 N9 90.56(11) y
N8 Cu2 N9 82.05(10) y
N3 Cu2 N9 172.01(9) y
O2 Cu2 O31 91.04(14) y
N8 Cu2 O31 91.78(12) y
N3 Cu2 O31 96.26(9) y
N9 Cu2 O31 91.58(9) y
Cu1 O1 H1A 109.2 ?
Cu1 O1 H1B 109.4 ?
H1A O1 H1B 109.5 ?
Cu2 O2 H2A 109.3 ?
Cu2 O2 H2B 109.3 ?
H2A O2 H2B 109.5 ?
N21 O21 Cu1 126.68(17) ?
N31 O31 Cu2 131.9(2) ?
C1 N1 N2 104.2(2) ?
C1 N1 Cu1 136.44(18) ?
N2 N1 Cu1 119.26(17) ?
C2 N2 N1 109.3(2) ?
C2 N2 H2 125.3 ?
N1 N2 H2 125.4 ?
C2 N3 C1 103.5(2) ?
C2 N3 Cu2 127.45(18) ?
C1 N3 Cu2 128.95(17) ?
C1 N4 H41 119.9 ?
C1 N4 H42 120.1 ?
H41 N4 H42 120.0 ?
C2 N5 H5A 119.8 ?
C2 N5 H5B 120.2 ?
H5A N5 H5B 120.0 ?
C61 N6 C72 117.5(2) ?
C61 N6 Cu1 130.21(19) ?
C72 N6 Cu1 112.24(16) ?
C70 N7 C71 118.0(2) ?
C70 N7 Cu1 129.99(18) ?
C71 N7 Cu1 112.01(16) ?
C81 N8 C92 117.5(2) ?
C81 N8 Cu2 130.1(2) ?
C92 N8 Cu2 112.4(2) ?
C90 N9 C91 118.0(3) ?
C90 N9 Cu2 129.4(2) ?
C91 N9 Cu2 112.41(18) ?
O11 N11 O12 120.5(3) ?
O11 N11 O13 118.7(3) ?
O12 N11 O13 120.5(3) ?
O22 N21 O23 120.2(3) ?
O22 N21 O21 120.9(3) ?
O23 N21 O21 118.9(3) ?
O33 N31 O32 121.5(3) ?
O33 N31 O31 121.5(3) ?
O32 N31 O31 117.0(3) ?
O43 N41 O41 120.8(3) ?
O43 N41 O42 120.6(3) ?
O41 N41 O42 118.4(3) ?
N1 C1 N4 123.7(2) ?
N1 C1 N3 113.1(2) ?
N4 C1 N3 123.2(2) ?
N5 C2 N2 123.8(3) ?
N5 C2 N3 126.2(3) ?
N2 C2 N3 109.9(2) ?
N6 C61 C62 122.8(3) ?
N6 C61 H61 118.6 ?
C62 C61 H61 118.6 ?
C63 C62 C61 120.1(3) ?
C63 C62 H62 119.9 ?
C61 C62 H62 120.0 ?
C62 C63 C64 119.4(2) ?
C62 C63 H53 120.3 ?
C64 C63 H53 120.3 ?
C72 C64 C63 116.6(2) ?
C72 C64 C65 118.5(3) ?
C63 C64 C65 124.9(3) ?
C66 C65 C64 122.0(3) ?
C66 C65 H65 119.0 ?
C64 C65 H65 119.0 ?
C65 C66 C67 120.4(2) ?
C65 C66 H66 119.8 ?
C67 C66 H66 119.8 ?
C71 C67 C68 117.4(2) ?
C71 C67 C66 118.8(2) ?
C68 C67 C66 123.8(2) ?
C69 C68 C67 118.7(2) ?
C69 C68 H68 120.6 ?
C67 C68 H68 120.6 ?
C68 C69 C70 120.4(2) ?
C68 C69 H69 119.8 ?
C70 C69 H69 119.8 ?
N7 C70 C69 122.3(2) ?
N7 C70 H70 118.8 ?
C69 C70 H70 118.9 ?
N7 C71 C67 123.2(2) ?
N7 C71 C72 116.3(2) ?
C67 C71 C72 120.5(2) ?
N6 C72 C64 123.6(2) ?
N6 C72 C71 116.7(2) ?
C64 C72 C71 119.8(2) ?
N8 C81 C82 123.2(3) ?
N8 C81 H81 118.5 ?
C82 C81 H81 118.3 ?
C83 C82 C81 119.9(3) ?
C83 C82 H82 119.9 ?
C81 C82 H82 120.2 ?
C82 C83 C84 118.5(3) ?
C82 C83 H83 120.7 ?
C84 C83 H83 120.8 ?
C92 C84 C83 117.5(3) ?
C92 C84 C85 118.1(3) ?
C83 C84 C85 124.3(3) ?
C86 C85 C84 121.6(3) ?
C86 C85 H85 119.1 ?
C84 C85 H85 119.4 ?
C85 C86 C87 121.4(3) ?
C85 C86 H86 119.4 ?
C87 C86 H86 119.2 ?
C88 C87 C91 116.1(4) ?
C88 C87 C86 125.0(3) ?
C91 C87 C86 118.9(3) ?
C89 C88 C87 120.5(3) ?
C89 C88 H88 119.8 ?
C87 C88 H88 119.7 ?
C88 C89 C90 120.0(4) ?
C88 C89 H89 120.1 ?
C90 C89 H89 119.9 ?
N9 C90 C89 121.4(4) ?
N9 C90 H90 119.4 ?
C89 C90 H90 119.3 ?
N9 C91 C87 123.9(3) ?
N9 C91 C92 116.4(2) ?
C87 C91 C92 119.7(3) ?
N8 C92 C84 123.3(3) ?
N8 C92 C91 116.5(2) ?
C84 C92 C91 120.2(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.954(2) y
Cu1 N6 1.994(2) y
Cu1 N7 2.005(2) y
Cu1 N1 2.005(2) y
Cu1 O21 2.422(2) y
Cu2 O2 1.967(3) y
Cu2 N8 2.011(3) y
Cu2 N3 2.010(2) y
Cu2 N9 2.027(3) y
Cu2 O31 2.404(3) y
O1 H1A 0.9600 ?
O1 H1B 0.9600 ?
O2 H2A 0.9600 ?
O2 H2B 0.9600 ?
O11 N11 1.203(4) ?
O12 N11 1.223(4) ?
O13 N11 1.269(4) ?
O21 N21 1.266(3) ?
O22 N21 1.217(3) ?
O23 N21 1.239(3) ?
O31 N31 1.239(4) ?
O32 N31 1.240(4) ?
O33 N31 1.224(4) ?
O41 N41 1.259(3) ?
O42 N41 1.268(4) ?
O43 N41 1.217(4) ?
N1 C1 1.318(3) ?
N1 N2 1.375(3) ?
N2 C2 1.323(4) ?
N2 H2 0.8600 ?
N3 C2 1.355(3) ?
N3 C1 1.366(3) ?
N4 C1 1.333(3) ?
N4 H41 0.8600 ?
N4 H42 0.8600 ?
N5 C2 1.325(4) ?
N5 H5A 0.8600 ?
N5 H5B 0.8600 ?
N6 C61 1.341(3) ?
N6 C72 1.358(3) ?
N7 C70 1.326(3) ?
N7 C71 1.360(3) ?
N8 C81 1.330(4) ?
N8 C92 1.356(3) ?
N9 C90 1.321(4) ?
N9 C91 1.343(4) ?
C61 C62 1.373(4) ?
C61 H61 0.9300 ?
C62 C63 1.374(4) ?
C62 H62 0.9300 ?
C63 C64 1.410(4) ?
C63 H53 0.9300 ?
C64 C72 1.402(4) ?
C64 C65 1.418(4) ?
C65 C66 1.351(5) ?
C65 H65 0.9300 ?
C66 C67 1.436(4) ?
C66 H66 0.9300 ?
C67 C71 1.388(3) ?
C67 C68 1.412(4) ?
C68 C69 1.361(4) ?
C68 H68 0.9300 ?
C69 C70 1.389(4) ?
C69 H69 0.9300 ?
C70 H70 0.9300 ?
C71 C72 1.429(3) ?
C81 C82 1.378(4) ?
C81 H81 0.9300 ?
C82 C83 1.371(5) ?
C82 H82 0.9300 ?
C83 C84 1.413(5) ?
C83 H83 0.9300 ?
C84 C92 1.391(4) ?
C84 C85 1.448(5) ?
C85 C86 1.334(7) ?
C85 H85 0.9300 ?
C86 C87 1.430(6) ?
C86 H86 0.9300 ?
C87 C88 1.398(6) ?
C87 C91 1.395(4) ?
C88 C89 1.328(7) ?
C88 H88 0.9300 ?
C89 C90 1.410(5) ?
C89 H89 0.9300 ?
C90 H90 0.9300 ?
C91 C92 1.446(4) ?
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
O1 H1A O42 0.96 2.29 2.810(4) 113.2 1_655
O1 H1B O23 0.96 1.99 2.696(4) 128.7 2_656
O1 H1B O21 0.96 2.32 3.202(4) 152.1 2_656
O2 H2A O32 0.96 1.78 2.718(4) 164.9 2
O2 H2B O42 0.96 1.99 2.806(4) 141.6 .
N2 H2 O13 0.86 1.92 2.780(4) 174.1 .
N2 H2 O11 0.86 2.49 3.074(4) 126.2 .
N4 H41 O21 0.86 2.12 2.912(3) 153.0 .
N4 H42 O41 0.86 2.05 2.884(4) 164.0 .
N5 H5A O13 0.86 2.18 2.996(4) 157.2 2_655
N5 H5B O31 0.86 2.04 2.812(5) 148.3 .
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
O1 Cu1 O21 N21 81.0(3)
N6 Cu1 O21 N21 -93.4(3)
N7 Cu1 O21 N21 -10.9(3)
N1 Cu1 O21 N21 172.6(3)
O2 Cu2 O31 N31 -103.1(4)
N8 Cu2 O31 N31 69.6(4)
N3 Cu2 O31 N31 165.9(4)
N9 Cu2 O31 N31 -12.5(4)
O1 Cu1 N1 C1 96.0(3)
N6 Cu1 N1 C1 -88.7(3)
N7 Cu1 N1 C1 -99.2(14)
O21 Cu1 N1 C1 4.6(3)
O1 Cu1 N1 N2 -80.5(2)
N6 Cu1 N1 N2 94.8(2)
N7 Cu1 N1 N2 84.3(14)
O21 Cu1 N1 N2 -171.9(2)
C1 N1 N2 C2 0.0(3)
Cu1 N1 N2 C2 177.6(2)
O2 Cu2 N3 C2 -104.0(3)
N8 Cu2 N3 C2 79.6(2)
N9 Cu2 N3 C2 155.9(6)
O31 Cu2 N3 C2 -12.9(3)
O2 Cu2 N3 C1 70.7(2)
N8 Cu2 N3 C1 -105.7(2)
N9 Cu2 N3 C1 -29.4(8)
O31 Cu2 N3 C1 161.9(2)
O1 Cu1 N6 C61 136.9(8)
N7 Cu1 N6 C61 177.4(3)
N1 Cu1 N6 C61 -1.9(3)
O21 Cu1 N6 C61 -95.9(2)
O1 Cu1 N6 C72 -43.4(9)
N7 Cu1 N6 C72 -2.91(17)
N1 Cu1 N6 C72 177.75(18)
O21 Cu1 N6 C72 83.85(18)
O1 Cu1 N7 C70 -3.3(2)
N6 Cu1 N7 C70 -178.7(2)
N1 Cu1 N7 C70 -168.2(13)
O21 Cu1 N7 C70 87.8(2)
O1 Cu1 N7 C71 179.01(18)
N6 Cu1 N7 C71 3.62(16)
N1 Cu1 N7 C71 14.2(15)
O21 Cu1 N7 C71 -89.79(17)
O2 Cu2 N8 C81 -161.0(7)
N3 Cu2 N8 C81 -8.6(2)
N9 Cu2 N8 C81 179.3(2)
O31 Cu2 N8 C81 87.9(2)
O2 Cu2 N8 C92 19.8(8)
N3 Cu2 N8 C92 172.29(16)
N9 Cu2 N8 C92 0.13(16)
O31 Cu2 N8 C92 -91.22(17)
O2 Cu2 N9 C90 1.5(3)
N8 Cu2 N9 C90 178.9(3)
N3 Cu2 N9 C90 101.6(7)
O31 Cu2 N9 C90 -89.6(3)
O2 Cu2 N9 C91 -174.31(18)
N8 Cu2 N9 C91 3.05(16)
N3 Cu2 N9 C91 -74.2(7)
O31 Cu2 N9 C91 94.63(19)
Cu1 O21 N21 O22 58.6(4)
Cu1 O21 N21 O23 -123.0(3)
Cu2 O31 N31 O33 -25.7(6)
Cu2 O31 N31 O32 156.9(4)
N2 N1 C1 N4 -177.9(3)
Cu1 N1 C1 N4 5.2(4)
N2 N1 C1 N3 -0.1(3)
Cu1 N1 C1 N3 -177.0(2)
C2 N3 C1 N1 0.2(3)
Cu2 N3 C1 N1 -175.53(17)
C2 N3 C1 N4 178.0(3)
Cu2 N3 C1 N4 2.3(4)
N1 N2 C2 N5 -176.8(4)
N1 N2 C2 N3 0.0(4)
C1 N3 C2 N5 176.7(4)
Cu2 N3 C2 N5 -7.6(5)
C1 N3 C2 N2 -0.1(3)
Cu2 N3 C2 N2 175.7(2)
C72 N6 C61 C62 -0.1(4)
Cu1 N6 C61 C62 179.6(2)
N6 C61 C62 C63 -0.4(5)
C61 C62 C63 C64 0.0(5)
C62 C63 C64 C72 0.8(4)
C62 C63 C64 C65 -178.7(3)
C72 C64 C65 C66 0.2(4)
C63 C64 C65 C66 179.7(3)
C64 C65 C66 C67 2.2(5)
C65 C66 C67 C71 -2.5(4)
C65 C66 C67 C68 175.7(3)
C71 C67 C68 C69 -1.4(4)
C66 C67 C68 C69 -179.7(2)
C67 C68 C69 C70 0.3(4)
C71 N7 C70 C69 0.6(4)
Cu1 N7 C70 C69 -176.95(19)
C68 C69 C70 N7 0.2(4)
C70 N7 C71 C67 -1.9(4)
Cu1 N7 C71 C67 176.10(18)
C70 N7 C71 C72 178.3(2)
Cu1 N7 C71 C72 -3.7(3)
C68 C67 C71 N7 2.3(4)
C66 C67 C71 N7 -179.4(2)
C68 C67 C71 C72 -177.9(2)
C66 C67 C71 C72 0.4(3)
C61 N6 C72 C64 1.0(4)
Cu1 N6 C72 C64 -178.7(2)
C61 N6 C72 C71 -178.5(2)
Cu1 N6 C72 C71 1.7(3)
C63 C64 C72 N6 -1.4(4)
C65 C64 C72 N6 178.2(2)
C63 C64 C72 C71 178.2(2)
C65 C64 C72 C71 -2.3(4)
N7 C71 C72 N6 1.4(3)
C67 C71 C72 N6 -178.5(2)
N7 C71 C72 C64 -178.2(2)
C67 C71 C72 C64 2.0(4)
C92 N8 C81 C82 1.5(4)
Cu2 N8 C81 C82 -177.6(2)
N8 C81 C82 C83 -0.8(5)
C81 C82 C83 C84 -1.0(4)
C82 C83 C84 C92 2.0(4)
C82 C83 C84 C85 -175.0(3)
C92 C84 C85 C86 -1.2(5)
C83 C84 C85 C86 175.8(3)
C84 C85 C86 C87 2.8(6)
C85 C86 C87 C88 177.6(4)
C85 C86 C87 C91 -1.1(5)
C91 C87 C88 C89 1.7(5)
C86 C87 C88 C89 -177.0(4)
C87 C88 C89 C90 0.6(6)
C91 N9 C90 C89 4.0(4)
Cu2 N9 C90 C89 -171.6(2)
C88 C89 C90 N9 -3.7(5)
C90 N9 C91 C87 -1.6(4)
Cu2 N9 C91 C87 174.8(2)
C90 N9 C91 C92 178.1(2)
Cu2 N9 C91 C92 -5.6(3)
C88 C87 C91 N9 -1.3(4)
C86 C87 C91 N9 177.5(3)
C88 C87 C91 C92 179.1(3)
C86 C87 C91 C92 -2.1(4)
C81 N8 C92 C84 -0.4(4)
Cu2 N8 C92 C84 178.89(19)
C81 N8 C92 C91 177.6(2)
Cu2 N8 C92 C91 -3.2(3)
C83 C84 C92 N8 -1.4(4)
C85 C84 C92 N8 175.9(2)
C83 C84 C92 C91 -179.3(2)
C85 C84 C92 C91 -2.0(4)
N9 C91 C92 N8 6.0(3)
C87 C91 C92 N8 -174.4(2)
N9 C91 C92 C84 -176.0(2)
C87 C91 C92 C84 3.7(4)
