#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:26:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180262 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/48/7114875.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_7114875
loop_
_publ_author_name
'Zaman, Md. Badruz'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Two different one-dimensional structural motifs in the same coordination
 polymer: a novel interpenetration of infinite ladders by bundles of
 infinite chains
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2256
_journal_paper_doi               10.1039/b106190a
_journal_year                    2001
_chemical_formula_moiety
;?  
[Cu(dpdaB)(EtOH)(NO3)2][Cu(dpdaB)1.5(NO3)2] 2EtOH 
;
_chemical_formula_sum            'C56 H48 Cu2 N9 O15'
_chemical_formula_weight         1214.11
_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                108.078(4)
_cell_angle_beta                 97.890(4)
_cell_angle_gamma                103.139(5)
_cell_formula_units_Z            2
_cell_length_a                   12.248(2)
_cell_length_b                   13.771(3)
_cell_length_c                   18.257(4)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.481
_cell_measurement_theta_min      2.256
_cell_volume                     2778.0(10)
_computing_cell_refinement       'SAINT+ NT V6.02a (Bruker, 1998)'
_computing_data_collection       'SMART NT V5.619 (Bruker, 2000)'
_computing_data_reduction        'SAINT+ NT V6.02a'
_computing_molecular_graphics    'SHELXTL V5.1 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_sigmaI/netI    0.2239
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16659
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bar
_exptl_crystal_F_000             1250
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         9758
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1389
_refine_ls_R_factor_gt           0.0520
_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 
[0.00000+1.00000exp(3.50(sinθ/λ)²)]/ 
[σ²(Fo²)+0.0000+0.0010*P+(0.0207P)²+0.0000sinθ/λ] 
where P = 0.33333Fo² + 0.66667Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0936
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                4024
_reflns_number_total             9758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106190a.txt
_cod_data_source_block           2
_cod_original_cell_volume        2778.1(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114875
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 0.39534(7) 0.27529(6) 0.15349(5) 0.0361(2) Uani 1 1 d .
Cu2 Cu 0.60024(6) 0.71051(5) 0.37328(4) 0.0283(2) Uani 1 1 d .
C1 C 0.2240(5) 0.3550(5) 0.0838(4) 0.0388(17) Uani 1 1 d .
H1 H 0.2273 0.3040 0.0374 0.047 Uiso 1 1 calc R
C2 C 0.1542(5) 0.4194(5) 0.0799(4) 0.0396(17) Uani 1 1 d .
H2 H 0.1119 0.4118 0.0310 0.047 Uiso 1 1 calc R
C3 C 0.1462(5) 0.4953(4) 0.1477(4) 0.0286(14) Uani 1 1 d .
C4 C 0.2093(5) 0.5004(4) 0.2182(4) 0.0330(15) Uani 1 1 d .
H4 H 0.2051 0.5486 0.2657 0.040 Uiso 1 1 calc R
C5 C 0.2781(5) 0.4346(4) 0.2183(4) 0.0323(16) Uani 1 1 d .
H5 H 0.3203 0.4397 0.2665 0.039 Uiso 1 1 calc R
C6 C 0.0748(5) 0.5637(4) 0.1434(3) 0.0339(16) Uani 1 1 d .
C7 C 0.0164(5) 0.6199(5) 0.1410(3) 0.0341(16) Uani 1 1 d .
C8 C -0.0547(5) 0.6896(4) 0.1383(3) 0.0297(15) Uani 1 1 d .
C9 C -0.1720(5) 0.6539(5) 0.1288(4) 0.0379(17) Uani 1 1 d .
H9 H -0.2060 0.5841 0.1245 0.046 Uiso 1 1 calc R
C10 C -0.2397(5) 0.7207(5) 0.1256(4) 0.0381(16) Uani 1 1 d .
H10 H -0.3191 0.6948 0.1174 0.046 Uiso 1 1 calc R
C11 C -0.1908(5) 0.8255(4) 0.1343(3) 0.0325(15) Uani 1 1 d .
C12 C -0.0730(5) 0.8617(5) 0.1450(4) 0.051(2) Uani 1 1 d .
H12 H -0.0388 0.9322 0.1512 0.061 Uiso 1 1 calc R
C13 C -0.0057(5) 0.7949(5) 0.1466(4) 0.051(2) Uani 1 1 d .
H13 H 0.0734 0.8204 0.1533 0.062 Uiso 1 1 calc R
C14 C -0.2604(5) 0.8959(4) 0.1321(4) 0.0355(16) Uani 1 1 d .
C15 C -0.3165(5) 0.9547(5) 0.1310(4) 0.0389(17) Uani 1 1 d .
C16 C -0.5583(5) 1.0662(5) 0.0945(4) 0.0403(17) Uani 1 1 d .
H16 H -0.6353 1.0420 0.0683 0.048 Uiso 1 1 calc R
C17 C -0.4981(5) 0.9926(5) 0.0922(4) 0.0392(17) Uani 1 1 d .
H17 H -0.5341 0.9203 0.0654 0.047 Uiso 1 1 calc R
C18 C -0.3829(5) 1.0282(5) 0.1305(4) 0.0344(16) Uani 1 1 d .
C19 C -0.3349(5) 1.1369(5) 0.1687(4) 0.0424(18) Uani 1 1 d .
H19 H -0.2577 1.1638 0.1947 0.051 Uiso 1 1 calc R
C20 C -0.3999(5) 1.2048(5) 0.1684(4) 0.0363(16) Uani 1 1 d .
H20 H -0.3653 1.2775 0.1942 0.044 Uiso 1 1 calc R
C21 C 0.4945(7) 0.3425(6) 0.3511(4) 0.063(2) Uani 1 1 d .
H21A H 0.4333 0.2794 0.3438 0.075 Uiso 1 1 calc R
H21B H 0.4816 0.4022 0.3904 0.075 Uiso 1 1 calc R
C22 C 0.6061(8) 0.3277(7) 0.3822(5) 0.107(4) Uani 1 1 d .
H22A H 0.6196 0.2684 0.3440 0.161 Uiso 1 1 calc R
H22B H 0.6035 0.3143 0.4305 0.161 Uiso 1 1 calc R
H22C H 0.6672 0.3911 0.3921 0.161 Uiso 1 1 calc R
C31 C 0.4248(5) 0.7609(4) 0.2788(3) 0.0343(16) Uani 1 1 d .
H31 H 0.4208 0.8026 0.3288 0.041 Uiso 1 1 calc R
C32 C 0.3572(5) 0.7657(5) 0.2143(4) 0.0366(16) Uani 1 1 d .
H32 H 0.3087 0.8093 0.2210 0.044 Uiso 1 1 calc R
C33 C 0.3620(5) 0.7054(5) 0.1395(4) 0.0329(16) Uani 1 1 d .
C34 C 0.4332(5) 0.6390(4) 0.1332(3) 0.0321(15) Uani 1 1 d .
H34 H 0.4371 0.5953 0.0838 0.039 Uiso 1 1 calc R
C35 C 0.4982(5) 0.6387(4) 0.2014(3) 0.0294(15) Uani 1 1 d .
H35 H 0.5454 0.5940 0.1965 0.035 Uiso 1 1 calc R
C36 C 0.2952(5) 0.7114(4) 0.0701(3) 0.0324(15) Uani 1 1 d .
C37 C 0.2401(5) 0.7219(4) 0.0165(3) 0.0325(15) Uani 1 1 d .
C38 C 0.1692(5) 0.7262(5) -0.0524(4) 0.0322(15) Uani 1 1 d .
C39 C 0.1183(5) 0.8069(5) -0.0472(4) 0.0352(16) Uani 1 1 d .
H39 H 0.1293 0.8602 0.0015 0.042 Uiso 1 1 calc R
C40 C 0.0510(5) 0.8097(5) -0.1136(4) 0.0369(17) Uani 1 1 d .
H40 H 0.0172 0.8647 -0.1094 0.044 Uiso 1 1 calc R
C41 C 0.0339(5) 0.7293(5) -0.1872(4) 0.0325(16) Uani 1 1 d .
C42 C 0.0855(5) 0.6482(4) -0.1922(3) 0.0294(15) Uani 1 1 d .
H42 H 0.0744 0.5941 -0.2405 0.035 Uiso 1 1 calc R
C43 C 0.1534(5) 0.6480(4) -0.1254(4) 0.0321(16) Uani 1 1 d .
H43 H 0.1891 0.5943 -0.1294 0.039 Uiso 1 1 calc R
C44 C -0.0374(5) 0.7295(4) -0.2572(3) 0.0297(15) Uani 1 1 d .
C45 C -0.0935(5) 0.7249(5) -0.3160(4) 0.0367(17) Uani 1 1 d .
C46 C -0.2130(5) 0.8050(5) -0.4802(4) 0.0457(19) Uani 1 1 d .
H46 H -0.1979 0.8649 -0.4947 0.055 Uiso 1 1 calc R
C47 C -0.1456(6) 0.8081(5) -0.4117(4) 0.050(2) Uani 1 1 d .
H47 H -0.0875 0.8701 -0.3812 0.060 Uiso 1 1 calc R
C48 C -0.1624(5) 0.7218(5) -0.3877(3) 0.0302(15) Uani 1 1 d .
C49 C -0.2484(5) 0.6315(5) -0.4379(4) 0.0403(17) Uani 1 1 d .
H49 H -0.2617 0.5691 -0.4265 0.048 Uiso 1 1 calc R
C50 C -0.3137(5) 0.6343(4) -0.5041(3) 0.0369(17) Uani 1 1 d .
H50 H -0.3721 0.5732 -0.5358 0.044 Uiso 1 1 calc R
C51 C 0.6466(5) 0.9450(4) 0.4392(4) 0.0362(16) Uani 1 1 d .
H51 H 0.5929 0.9285 0.4681 0.043 Uiso 1 1 calc R
C52 C 0.6954(5) 1.0506(5) 0.4515(4) 0.0393(17) Uani 1 1 d .
H52 H 0.6745 1.1035 0.4876 0.047 Uiso 1 1 calc R
C53 C 0.7755(6) 1.0772(4) 0.4100(4) 0.0363(16) Uani 1 1 d .
C54 C 0.8004(6) 0.9958(5) 0.3549(4) 0.0496(19) Uani 1 1 d .
H54 H 0.8525 1.0102 0.3245 0.060 Uiso 1 1 calc R
C55 C 0.7451(6) 0.8917(5) 0.3463(4) 0.0439(18) Uani 1 1 d .
H55 H 0.7608 0.8369 0.3084 0.053 Uiso 1 1 calc R
C56 C 0.8350(6) 1.1873(5) 0.4265(4) 0.0409(17) Uani 1 1 d .
C57 C 0.8842(6) 1.2804(5) 0.4465(4) 0.0421(17) Uani 1 1 d .
C58 C 0.9435(5) 1.3921(4) 0.4734(4) 0.0367(16) Uani 1 1 d .
C59 C 1.0155(6) 1.4406(5) 0.5468(4) 0.050(2) Uani 1 1 d .
H59 H 1.0265 1.4011 0.5789 0.061 Uiso 1 1 calc R
C60 C 1.0727(6) 1.5496(5) 0.5735(4) 0.053(2) Uani 1 1 d .
H60 H 1.1219 1.5825 0.6233 0.064 Uiso 1 1 calc R
C1S C 0.3707(9) 0.0407(7) 0.3438(6) 0.108(4) Uani 1 1 d .
H1S1 H 0.3708 0.1101 0.3788 0.129 Uiso 1 1 calc R
H1S2 H 0.3842 -0.0026 0.3751 0.129 Uiso 1 1 calc R
C2S C 0.4575(9) 0.0512(7) 0.2971(7) 0.128(4) Uani 1 1 d .
H2S1 H 0.4596 -0.0183 0.2657 0.193 Uiso 1 1 calc R
H2S2 H 0.5314 0.0903 0.3318 0.193 Uiso 1 1 calc R
H2S3 H 0.4384 0.0887 0.2630 0.193 Uiso 1 1 calc R
C3S C 0.9588(7) 0.1589(6) 0.6316(5) 0.075(3) Uani 1 1 d .
H3S1 H 0.9938 0.1665 0.5884 0.090 Uiso 1 1 calc R
H3S2 H 1.0202 0.1743 0.6769 0.090 Uiso 1 1 calc R
C4S C 0.8920(7) 0.2372(6) 0.6518(5) 0.086(3) Uani 1 1 d .
H4S1 H 0.8378 0.2283 0.6052 0.130 Uiso 1 1 calc R
H4S2 H 0.9434 0.3081 0.6720 0.130 Uiso 1 1 calc R
H4S3 H 0.8514 0.2256 0.6911 0.130 Uiso 1 1 calc R
N1 N 0.2867(4) 0.3634(4) 0.1519(3) 0.0312(12) Uani 1 1 d .
N2 N -0.5104(4) 1.1719(4) 0.1332(3) 0.0339(13) Uani 1 1 d .
N3 N 0.4964(4) 0.6994(3) 0.2739(3) 0.0278(12) Uani 1 1 d .
N4 N -0.2983(4) 0.7200(4) -0.5259(3) 0.0289(12) Uani 1 1 d .
N5 N 0.6717(4) 0.8653(4) 0.3885(3) 0.0306(12) Uani 1 1 d .
N11 N 0.5180(4) 0.3814(4) 0.0700(3) 0.0360(13) Uani 1 1 d .
N12 N 0.2086(6) 0.1086(6) 0.1390(6) 0.077(3) Uani 1 1 d .
N13 N 0.7310(5) 0.5732(4) 0.3024(3) 0.0401(14) Uani 1 1 d .
N14 N 0.3955(5) 0.6662(4) 0.4248(3) 0.0390(13) Uani 1 1 d .
O1 O 0.5174(3) 0.3883(3) 0.1422(2) 0.0366(11) Uani 1 1 d .
O2 O 0.4494(4) 0.3035(3) 0.0166(3) 0.0548(14) Uani 1 1 d .
O3 O 0.5857(4) 0.4534(4) 0.0596(3) 0.0537(13) Uani 1 1 d .
O4 O 0.2912(4) 0.1775(4) 0.1930(3) 0.0652(16) Uani 1 1 d .
O5 O 0.1962(5) 0.1136(5) 0.0712(4) 0.086(2) Uani 1 1 d .
O6 O 0.1447(5) 0.0380(4) 0.1526(5) 0.124(3) Uani 1 1 d .
O7 O 0.6287(3) 0.5618(3) 0.3171(2) 0.0317(10) Uani 1 1 d .
O8 O 0.7886(4) 0.6631(4) 0.3117(3) 0.0625(15) Uani 1 1 d .
O9 O 0.7645(4) 0.4935(4) 0.2804(3) 0.0542(14) Uani 1 1 d .
O10 O 0.4527(4) 0.6056(3) 0.3924(2) 0.0417(12) Uani 1 1 d .
O11 O 0.4416(4) 0.7642(3) 0.4517(3) 0.0521(13) Uani 1 1 d .
O12 O 0.2955(4) 0.6259(4) 0.4253(3) 0.0636(15) Uani 1 1 d .
O1E O 0.4875(4) 0.3608(3) 0.2797(3) 0.0412(12) Uani 1 1 d D
H1E H 0.537(4) 0.421(3) 0.292(4) 0.062 Uiso 1 1 d D
O1S O 0.2544(5) -0.0149(4) 0.2807(4) 0.114(2) Uani 1 1 d .
H1S H 0.2012 -0.0234 0.3030 0.172 Uiso 1 1 calc R
O2S O 0.8920(5) 0.0559(4) 0.6102(4) 0.110(2) Uani 1 1 d .
H2S H 0.8535 0.0515 0.6431 0.165 Uiso 1 1 calc R
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
O1 Cu1 N1 89.69(18) . .
O1 Cu1 N2 91.99(18) . 1_645
N1 Cu1 N2 169.0(2) . 1_645
O1 Cu1 O4 165.9(2) . .
N1 Cu1 O4 92.42(19) . .
N2 Cu1 O4 88.58(19) 1_645 .
O1 Cu1 O1E 80.00(17) . .
N1 Cu1 O1E 96.78(18) . .
N2 Cu1 O1E 94.19(18) 1_645 .
O4 Cu1 O1E 86.0(2) . .
N3 Cu2 N4 178.7(2) . 1_656
N3 Cu2 N5 87.45(17) . .
N4 Cu2 N5 93.44(18) 1_656 .
N3 Cu2 O7 91.91(16) . .
N4 Cu2 O7 88.09(16) 1_656 .
N5 Cu2 O7 137.1(2) . .
N3 Cu2 O10 87.11(17) . .
N4 Cu2 O10 91.60(17) 1_656 .
N5 Cu2 O10 141.83(19) . .
O7 Cu2 O10 80.87(17) . .
N1 C1 C2 121.9(6) . .
C1 C2 C3 120.7(6) . .
C4 C3 C2 116.5(5) . .
C4 C3 C6 122.8(6) . .
C2 C3 C6 120.7(5) . .
C5 C4 C3 120.1(6) . .
N1 C5 C4 122.5(5) . .
C7 C6 C3 179.1(7) . .
C6 C7 C8 179.6(8) . .
C9 C8 C13 118.6(5) . .
C9 C8 C7 120.8(5) . .
C13 C8 C7 120.6(5) . .
C8 C9 C10 120.6(5) . .
C11 C10 C9 120.7(6) . .
C12 C11 C10 118.7(5) . .
C12 C11 C14 120.3(5) . .
C10 C11 C14 121.1(6) . .
C13 C12 C11 120.8(6) . .
C12 C13 C8 120.7(6) . .
C15 C14 C11 179.2(7) . .
C14 C15 C18 178.8(7) . .
N2 C16 C17 122.9(6) . .
C16 C17 C18 118.9(5) . .
C19 C18 C17 117.4(5) . .
C19 C18 C15 121.4(5) . .
C17 C18 C15 121.2(5) . .
C20 C19 C18 120.3(6) . .
N2 C20 C19 123.0(5) . .
O1E C21 C22 114.6(7) . .
N3 C31 C32 123.8(6) . .
C31 C32 C33 119.4(6) . .
C32 C33 C34 117.7(5) . .
C32 C33 C36 120.9(6) . .
C34 C33 C36 121.4(6) . .
C35 C34 C33 119.1(6) . .
N3 C35 C34 123.3(6) . .
C37 C36 C33 176.0(7) . .
C36 C37 C38 175.7(6) . .
C39 C38 C43 119.0(5) . .
C39 C38 C37 121.7(6) . .
C43 C38 C37 119.3(5) . .
C38 C39 C40 120.9(6) . .
C39 C40 C41 119.8(6) . .
C42 C41 C40 119.1(5) . .
C42 C41 C44 120.0(6) . .
C40 C41 C44 120.9(5) . .
C43 C42 C41 120.0(6) . .
C42 C43 C38 121.2(5) . .
C45 C44 C41 176.4(7) . .
C44 C45 C48 178.7(7) . .
N4 C46 C47 122.7(6) . .
C48 C47 C46 121.5(6) . .
C47 C48 C49 115.5(5) . .
C47 C48 C45 121.8(6) . .
C49 C48 C45 122.7(5) . .
C50 C49 C48 120.1(5) . .
N4 C50 C49 123.8(5) . .
N5 C51 C52 123.7(6) . .
C53 C52 C51 119.3(6) . .
C52 C53 C54 118.2(6) . .
C52 C53 C56 120.4(6) . .
C54 C53 C56 121.4(6) . .
C53 C54 C55 118.0(7) . .
N5 C55 C54 124.4(6) . .
C57 C56 C53 174.8(7) . .
C56 C57 C58 177.9(7) . .
C60 C58 C59 119.9(5) 2_786 .
C60 C58 C57 120.4(6) 2_786 .
C59 C58 C57 119.7(6) . .
C58 C59 C60 119.8(6) . .
C58 C60 C59 120.3(6) 2_786 .
C2S C1S O1S 104.2(9) . .
O2S C3S C4S 112.4(7) . .
C1 N1 C5 118.3(5) . .
C1 N1 Cu1 120.2(4) . .
C5 N1 Cu1 121.5(4) . .
C20 N2 C16 117.5(5) . .
C20 N2 Cu1 119.3(4) . 1_465
C16 N2 Cu1 122.4(4) . 1_465
C35 N3 C31 116.7(5) . .
C35 N3 Cu2 124.1(4) . .
C31 N3 Cu2 119.1(4) . .
C46 N4 C50 116.3(5) . .
C46 N4 Cu2 124.5(4) . 1_454
C50 N4 Cu2 119.1(4) . 1_454
C55 N5 C51 116.4(5) . .
C55 N5 Cu2 120.9(4) . .
C51 N5 Cu2 122.7(5) . .
O3 N11 O2 124.8(6) . .
O3 N11 O1 117.4(5) . .
O2 N11 O1 117.8(5) . .
O6 N12 O5 121.0(9) . .
O6 N12 O4 120.5(10) . .
O5 N12 O4 118.4(8) . .
O8 N13 O9 123.7(6) . .
O8 N13 O7 117.9(5) . .
O9 N13 O7 118.3(5) . .
O12 N14 O11 122.8(6) . .
O12 N14 O10 118.6(6) . .
O11 N14 O10 118.6(6) . .
N11 O1 Cu1 114.6(3) . .
N12 O4 Cu1 113.1(6) . .
N13 O7 Cu2 111.9(3) . .
N14 O10 Cu2 105.4(4) . .
C21 O1E Cu1 138.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.981(4) .
Cu1 N1 1.997(4) .
Cu1 N2 2.009(5) 1_645
Cu1 O4 2.010(5) .
Cu1 O1E 2.229(4) .
Cu2 N3 2.009(4) .
Cu2 N4 2.023(4) 1_656
Cu2 N5 2.026(5) .
Cu2 O7 2.118(4) .
Cu2 O10 2.185(5) .
C1 N1 1.325(7) .
C1 C2 1.375(7) .
C2 C3 1.383(8) .
C3 C4 1.380(7) .
C3 C6 1.436(7) .
C4 C5 1.371(7) .
C5 N1 1.337(7) .
C6 C7 1.173(7) .
C7 C8 1.442(7) .
C8 C9 1.377(8) .
C8 C13 1.388(8) .
C9 C10 1.380(7) .
C10 C11 1.380(8) .
C11 C12 1.380(8) .
C11 C14 1.435(7) .
C12 C13 1.372(8) .
C14 C15 1.177(7) .
C15 C18 1.436(7) .
C16 N2 1.350(7) .
C16 C17 1.376(7) .
C17 C18 1.386(8) .
C18 C19 1.384(8) .
C19 C20 1.359(7) .
C20 N2 1.323(7) .
C21 O1E 1.397(8) .
C21 C22 1.489(9) .
C31 N3 1.344(6) .
C31 C32 1.372(7) .
C32 C33 1.378(8) .
C33 C34 1.392(7) .
C33 C36 1.447(7) .
C34 C35 1.385(7) .
C35 N3 1.334(7) .
C36 C37 1.176(7) .
C37 C38 1.452(7) .
C38 C39 1.379(7) .
C38 C43 1.384(8) .
C39 C40 1.386(7) .
C40 C41 1.403(8) .
C41 C42 1.390(7) .
C41 C44 1.446(7) .
C42 C43 1.380(7) .
C44 C45 1.168(7) .
C45 C48 1.441(7) .
C46 N4 1.325(6) .
C46 C47 1.384(7) .
C47 C48 1.371(8) .
C48 C49 1.388(7) .
C49 C50 1.372(7) .
C50 N4 1.341(6) .
C51 N5 1.326(7) .
C51 C52 1.374(7) .
C52 C53 1.373(9) .
C53 C54 1.378(8) .
C53 C56 1.440(8) .
C54 C55 1.389(8) .
C55 N5 1.322(8) .
C56 C57 1.200(8) .
C57 C58 1.434(8) .
C58 C60 1.367(8) 2_786
C58 C59 1.369(8) .
C59 C60 1.399(8) .
C60 C58 1.367(8) 2_786
C1S C2S 1.461(12) .
C1S O1S 1.565(11) .
C3S O2S 1.369(8) .
C3S C4S 1.486(9) .
N2 Cu1 2.009(5) 1_465
N4 Cu2 2.023(4) 1_454
N11 O3 1.222(6) .
N11 O2 1.234(6) .
N11 O1 1.294(6) .
N12 O6 1.215(8) .
N12 O5 1.251(9) .
N12 O4 1.267(8) .
N13 O8 1.224(6) .
N13 O9 1.229(6) .
N13 O7 1.303(6) .
N14 O12 1.227(6) .
N14 O11 1.244(6) .
N14 O10 1.269(6) .
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
O1E H1E O7 0.850(5) 1.886(12) 2.729(6) 171(6) .
O1S H1S O2S 0.82 2.17 2.952(9) 159.3 2_656
O2S H2S O1S 0.82 2.14 2.952(9) 171.5 2_656
