#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:17:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180498 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/67/7216766.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_7216766
loop_
_publ_author_name
'Liao, Shengyun'
'Li, Tianhao'
'Tian, Jin-Lei'
'Yang, Linyan'
'Gu, Wen'
'Liu, Xin'
_publ_section_title
;
 Strong Antiferromagnetic Interaction in a 3D Copper-Organic Framework and
 Spin-glass-like Behaviour in a 1D Nickel Compound
;
_journal_name_full               'RSC Advances'
_journal_paper_doi               10.1039/c4ra02942a
_journal_year                    2014
_chemical_formula_sum            'C10 H7 Cu N3 O5'
_chemical_formula_weight         312.73
_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                106.785(3)
_cell_angle_beta                 93.694(3)
_cell_angle_gamma                94.284(3)
_cell_formula_units_Z            8
_cell_length_a                   10.3314(15)
_cell_length_b                   12.3196(18)
_cell_length_c                   19.042(3)
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      54.96926
_cell_measurement_theta_min      6.184356
_cell_volume                     2304.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0842
_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       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16474
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    1.917
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.211
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         10233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1958
_reflns_number_gt                7668
_reflns_number_total             10233
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02942a2.cif
_cod_data_source_block           c111206b
_cod_original_cell_volume        2304.4(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216766
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 0.10869(6) 0.47926(5) 0.22495(3) 0.01697(16) Uani 1 1 d .
Cu2 Cu 0.34595(6) 0.54578(5) 0.28994(3) 0.01688(16) Uani 1 1 d .
Cu3 Cu -0.41150(6) 1.20678(6) 0.39764(4) 0.0311(2) Uani 1 1 d .
Cu4 Cu 0.88105(6) 0.83383(6) 0.03246(4) 0.0314(2) Uani 1 1 d .
O6 O 0.1694(4) 0.3278(3) 0.1927(2) 0.0311(9) Uani 1 1 d .
O12 O -0.2520(4) 1.2987(3) 0.4370(2) 0.0308(9) Uani 1 1 d .
O4 O 0.7177(4) 0.7441(3) -0.0089(2) 0.0302(9) Uani 1 1 d .
O1 O 0.3734(4) 0.5722(4) 0.1968(2) 0.0327(10) Uani 1 1 d .
O14 O 0.0843(4) 0.6397(3) 0.2633(2) 0.0311(9) Uani 1 1 d .
O10 O 0.0825(4) 1.4577(4) 0.3210(2) 0.0295(9) Uani 1 1 d .
O13 O 0.2856(4) 0.7000(3) 0.3194(2) 0.0296(9) Uani 1 1 d .
O9 O 0.2863(4) 1.5046(3) 0.3738(2) 0.0290(9) Uani 1 1 d .
N11 N 0.3830(4) 1.4272(4) 0.6208(2) 0.0225(10) Uani 1 1 d .
O8 O 1.0425(4) 0.9276(4) 0.0701(3) 0.0450(12) Uani 1 1 d .
O16 O -0.5678(4) 1.1070(3) 0.3574(3) 0.0458(13) Uani 1 1 d .
O2 O 0.1786(4) 0.5086(4) 0.1348(2) 0.0326(10) Uani 1 1 d .
O3 O 0.7337(4) 0.7304(4) 0.1046(2) 0.0363(10) Uani 1 1 d .
N3 N 0.0958(4) 0.5569(4) -0.1900(2) 0.0260(10) Uani 1 1 d .
N10 N 0.2833(4) 1.3475(4) 0.5927(2) 0.0215(9) Uani 1 1 d .
O15 O -0.7087(4) 1.2259(3) 0.3400(3) 0.0420(11) Uani 1 1 d .
O5 O 0.3744(4) 0.3852(3) 0.2412(2) 0.0326(10) Uani 1 1 d .
N6 N 1.7868(4) 0.9681(4) 0.0822(3) 0.0321(11) Uani 1 1 d .
N1 N 0.2648(4) 0.5708(4) -0.1166(2) 0.0201(9) Uani 1 1 d .
N9 N -0.3103(4) 1.0816(4) 0.3319(3) 0.0268(10) Uani 1 1 d .
N7 N -0.1469(4) 0.9912(4) 0.2986(3) 0.0238(10) Uani 1 1 d .
C22 C 0.0603(5) 1.3160(5) 0.5385(3) 0.0243(12) Uani 1 1 d .
H22 H 0.0370 1.2814 0.5739 0.029 Uiso 1 1 calc R
C4 C 0.4633(5) 0.6426(4) -0.0361(3) 0.0206(11) Uani 1 1 d .
H4 H 0.5007 0.6631 -0.0741 0.025 Uiso 1 1 calc R
C5 C 0.3370(5) 0.5920(4) -0.0464(3) 0.0192(11) Uani 1 1 d .
N2 N 0.1354(4) 0.5776(4) -0.1206(2) 0.0245(10) Uani 1 1 d .
N8 N -0.1827(4) 1.0859(4) 0.3454(3) 0.0291(11) Uani 1 1 d .
N12 N 0.4560(4) 1.3889(4) 0.6651(2) 0.0235(10) Uani 1 1 d .
C23 C 0.1871(5) 1.3606(5) 0.5388(3) 0.0233(11) Uani 1 1 d .
N5 N 1.6588(4) 0.9583(4) 0.0786(3) 0.0350(12) Uani 1 1 d .
N4 N 1.6235(4) 1.0565(4) 0.1184(3) 0.0298(11) Uani 1 1 d .
C27 C 0.2903(5) 1.2590(5) 0.6201(4) 0.0337(14) Uani 1 1 d .
H27 H 0.2325 1.1936 0.6097 0.040 Uiso 1 1 calc R
O11 O -0.1945(4) 1.2099(4) 0.5195(3) 0.0454(12) Uani 1 1 d .
C29 C 0.1701(5) 1.4636(5) 0.3715(3) 0.0231(11) Uani 1 1 d .
C3 C 0.5331(5) 0.6625(4) 0.0311(3) 0.0224(11) Uani 1 1 d .
C6 C 0.2771(5) 0.5629(4) 0.0096(3) 0.0218(11) Uani 1 1 d .
H6 H 0.1916 0.5295 0.0018 0.026 Uiso 1 1 calc R
C16 C 1.2297(5) 1.1057(5) 0.1338(3) 0.0272(12) Uani 1 1 d .
H16 H 1.1421 1.1176 0.1366 0.033 Uiso 1 1 calc R
C30 C -0.1702(6) 1.2723(5) 0.4810(3) 0.0276(12) Uani 1 1 d .
C24 C 0.2253(5) 1.4122(5) 0.4865(3) 0.0240(12) Uani 1 1 d .
H24 H 0.3110 1.4422 0.4879 0.029 Uiso 1 1 calc R
C21 C -0.0326(5) 1.3240(5) 0.4837(3) 0.0244(12) Uani 1 1 d .
C34 C -0.9159(5) 1.0575(5) 0.3173(3) 0.0265(12) Uani 1 1 d .
H34 H -0.9364 1.1306 0.3198 0.032 Uiso 1 1 calc R
C33 C -0.0139(5) 0.9680(5) 0.3034(3) 0.0257(12) Uani 1 1 d .
C2 C 0.4746(5) 0.6343(5) 0.0876(3) 0.0235(11) Uani 1 1 d .
H2 H 0.5214 0.6490 0.1333 0.028 Uiso 1 1 calc R
C12 C 1.3936(5) 0.9817(5) 0.0918(3) 0.0291(13) Uani 1 1 d .
H12 H 1.4178 0.9104 0.0671 0.035 Uiso 1 1 calc R
C9 C 0.2934(5) 0.5524(4) 0.1409(3) 0.0232(11) Uani 1 1 d .
C40 C -0.6812(5) 1.1331(5) 0.3430(3) 0.0265(12) Uani 1 1 d .
C28 C 0.4018(6) 1.2870(5) 0.6667(3) 0.0317(14) Uani 1 1 d .
H28 H 0.4347 1.2430 0.6947 0.038 Uiso 1 1 calc R
C26 C 0.0039(5) 1.3726(5) 0.4314(3) 0.0241(12) Uani 1 1 d .
H26 H -0.0577 1.3759 0.3944 0.029 Uiso 1 1 calc R
C25 C 0.1322(5) 1.4176(4) 0.4322(3) 0.0198(11) Uani 1 1 d .
C35 C -0.7880(5) 1.0358(4) 0.3274(3) 0.0247(12) Uani 1 1 d .
C7 C 0.3068(5) 0.5456(5) -0.1842(3) 0.0301(13) Uani 1 1 d .
H7 H 0.3916 0.5358 -0.1968 0.036 Uiso 1 1 calc R
O7 O 1.1914(4) 0.8142(4) 0.0207(3) 0.0665(18) Uani 1 1 d .
C38 C -0.3551(6) 0.9854(5) 0.2784(3) 0.0313(13) Uani 1 1 d .
H38 H -0.4415 0.9632 0.2597 0.038 Uiso 1 1 calc R
C8 C 0.1981(6) 0.5375(5) -0.2300(3) 0.0332(14) Uani 1 1 d .
H8 H 0.1951 0.5212 -0.2810 0.040 Uiso 1 1 calc R
C10 C 0.6711(5) 0.7144(5) 0.0441(3) 0.0244(12) Uani 1 1 d .
C39 C 0.1740(5) 0.7166(4) 0.2968(3) 0.0240(12) Uani 1 1 d .
C13 C 1.4877(5) 1.0735(5) 0.1252(3) 0.0277(12) Uani 1 1 d .
C37 C -0.2507(6) 0.9264(5) 0.2564(3) 0.0320(13) Uani 1 1 d .
H37 H -0.2510 0.8569 0.2203 0.038 Uiso 1 1 calc R
C31 C 0.1433(5) 0.8368(4) 0.3057(3) 0.0235(11) Uani 1 1 d .
C32 C 0.0144(5) 0.8587(4) 0.2957(3) 0.0239(12) Uani 1 1 d .
H32 H -0.0521 0.7995 0.2839 0.029 Uiso 1 1 calc R
C36 C -0.7580(5) 0.9263(5) 0.3225(3) 0.0268(12) Uani 1 1 d .
H36 H -0.6718 0.9125 0.3304 0.032 Uiso 1 1 calc R
C1 C 0.3476(5) 0.5848(4) 0.0774(3) 0.0207(11) Uani 1 1 d .
C15 C 1.3232(5) 1.1949(4) 0.1671(3) 0.0229(11) Uani 1 1 d .
O67 O -0.4603(6) 1.2120(7) 0.5071(3) 0.102(3) Uani 1 1 d .
H67A H -0.3921 1.2041 0.5336 0.152 Uiso 1 1 d R
H67B H -0.4888 1.2768 0.5284 0.152 Uiso 1 1 d R
C19 C 1.1599(6) 0.9043(5) 0.0593(4) 0.0369(15) Uani 1 1 d .
C20 C 0.2862(6) 0.3113(5) 0.2043(3) 0.0261(12) Uani 1 1 d .
C11 C 1.2625(5) 1.0008(5) 0.0969(3) 0.0296(13) Uani 1 1 d .
C14 C 1.4551(5) 1.1774(5) 0.1637(3) 0.0248(12) Uani 1 1 d .
H14 H 1.5193 1.2359 0.1875 0.030 Uiso 1 1 calc R
C17 C 1.7297(6) 1.1304(6) 0.1489(5) 0.061(2) Uani 1 1 d .
H17 H 1.7316 1.2046 0.1796 0.073 Uiso 1 1 calc R
O74 O 0.9633(5) 0.7024(5) -0.0165(4) 0.107(3) Uani 1 1 d .
H74A H 0.9093 0.6414 -0.0523 0.161 Uiso 1 1 d R
H74B H 1.0334 0.7155 -0.0443 0.161 Uiso 1 1 d R
O75 O -0.4769(6) 1.3399(5) 0.3736(5) 0.145(5) Uani 1 1 d .
H75A H -0.5706 1.3459 0.3725 0.218 Uiso 1 1 d R
H75B H -0.4436 1.4129 0.4064 0.218 Uiso 1 1 d R
C18 C 1.8323(6) 1.0728(6) 0.1251(5) 0.055(2) Uani 1 1 d .
H18 H 1.9196 1.1008 0.1365 0.066 Uiso 1 1 calc R
O17 O -0.1374(8) 0.9818(5) 0.4850(4) 0.111(3) 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_site_symmetry_1
_geom_angle_site_symmetry_3
O14 Cu1 O6 168.69(16) . .
O14 Cu1 O10 90.50(18) . 1_545
O6 Cu1 O10 89.53(17) . 1_545
O14 Cu1 O2 89.66(18) . .
O6 Cu1 O2 87.78(17) . .
O10 Cu1 O2 167.01(16) 1_545 .
O14 Cu1 N3 89.59(17) . 2_565
O6 Cu1 N3 101.72(17) . 2_565
O10 Cu1 N3 92.14(16) 1_545 2_565
O2 Cu1 N3 100.85(16) . 2_565
O14 Cu1 Cu2 83.43(12) . .
O6 Cu1 Cu2 85.42(12) . .
O10 Cu1 Cu2 80.59(12) 1_545 .
O2 Cu1 Cu2 86.52(12) . .
N3 Cu1 Cu2 169.84(12) 2_565 .
O1 Cu2 O9 168.87(16) . 1_545
O1 Cu2 O13 86.10(18) . .
O9 Cu2 O13 94.92(17) 1_545 .
O1 Cu2 O5 86.31(18) . .
O9 Cu2 O5 90.44(17) 1_545 .
O13 Cu2 O5 166.59(16) . .
O1 Cu2 N12 92.66(16) . 2_676
O9 Cu2 N12 98.38(16) 1_545 2_676
O13 Cu2 N12 92.14(17) . 2_676
O5 Cu2 N12 99.25(17) . 2_676
O1 Cu2 Cu1 81.50(12) . .
O9 Cu2 Cu1 87.53(12) 1_545 .
O13 Cu2 Cu1 85.17(12) . .
O5 Cu2 Cu1 82.78(12) . .
N12 Cu2 Cu1 173.71(12) 2_676 .
O12 Cu3 O16 177.00(17) . .
O12 Cu3 O75 87.99(19) . .
O16 Cu3 O75 94.8(2) . .
O12 Cu3 N9 90.51(18) . .
O16 Cu3 N9 86.95(18) . .
O75 Cu3 N9 127.5(3) . .
O12 Cu3 O67 90.7(2) . .
O16 Cu3 O67 89.4(2) . .
O75 Cu3 O67 108.3(4) . .
N9 Cu3 O67 124.2(3) . .
O74 Cu4 O8 94.5(2) . .
O74 Cu4 O4 86.4(2) . .
O8 Cu4 O4 177.0(2) . .
O74 Cu4 N6 177.4(2) . 1_455
O8 Cu4 N6 88.10(18) . 1_455
O4 Cu4 N6 91.05(18) . 1_455
C20 O6 Cu1 122.0(4) . .
C30 O12 Cu3 121.9(4) . .
C10 O4 Cu4 105.5(3) . .
C9 O1 Cu2 128.2(4) . .
C39 O14 Cu1 124.4(4) . .
C29 O10 Cu1 126.3(4) . 1_565
C39 O13 Cu2 120.6(4) . .
C29 O9 Cu2 119.6(3) . 1_565
N12 N11 N10 106.5(4) . .
C19 O8 Cu4 129.4(4) . .
C40 O16 Cu3 128.5(4) . .
C9 O2 Cu1 117.7(4) . .
N2 N3 C8 109.1(4) . .
N2 N3 Cu1 119.8(3) . 2_565
C8 N3 Cu1 129.3(4) . 2_565
N11 N10 C27 111.5(4) . .
N11 N10 C23 120.9(4) . .
C27 N10 C23 127.6(5) . .
C20 O5 Cu2 123.8(4) . .
N5 N6 C18 109.0(5) . .
N5 N6 Cu4 120.0(4) . 1_655
C18 N6 Cu4 130.8(4) . 1_655
C7 N1 N2 110.3(4) . .
C7 N1 C5 129.6(4) . .
N2 N1 C5 120.1(4) . .
N8 N9 C38 110.3(5) . .
N8 N9 Cu3 119.3(4) . .
C38 N9 Cu3 130.1(4) . .
N8 N7 C37 111.4(4) . .
N8 N7 C33 118.8(4) . .
C37 N7 C33 129.6(5) . .
C23 C22 C21 118.6(5) . .
C3 C4 C5 119.3(5) . .
C4 C5 C6 121.9(5) . .
C4 C5 N1 119.1(4) . .
C6 C5 N1 119.0(5) . .
N3 N2 N1 107.1(4) . .
N9 N8 N7 105.7(4) . .
N11 N12 C28 109.5(4) . .
N11 N12 Cu2 126.4(3) . 2_676
C28 N12 Cu2 122.7(4) . 2_676
C22 C23 C24 122.3(5) . .
C22 C23 N10 118.5(5) . .
C24 C23 N10 119.2(5) . .
N6 N5 N4 107.2(4) . .
N5 N4 C17 110.5(5) . .
N5 N4 C13 120.8(5) . .
C17 N4 C13 128.7(5) . .
N10 C27 C28 104.1(5) . .
O10 C29 O9 124.9(5) . .
O10 C29 C25 116.8(5) . .
O9 C29 C25 118.3(5) . .
C4 C3 C2 119.5(5) . .
C4 C3 C10 121.0(5) . .
C2 C3 C10 119.5(5) . .
C1 C6 C5 118.4(5) . .
C11 C16 C15 121.6(5) . .
O11 C30 O12 126.1(5) . .
O11 C30 C21 119.3(5) . .
O12 C30 C21 114.6(5) . .
C23 C24 C25 118.2(5) . .
C26 C21 C22 119.8(5) . .
C26 C21 C30 120.9(5) . .
C22 C21 C30 119.2(5) . .
C35 C34 C33 118.9(5) . 1_455
C32 C33 C34 121.6(5) . 1_655
C32 C33 N7 119.2(5) . .
C34 C33 N7 119.3(5) 1_655 .
C1 C2 C3 121.2(5) . .
C11 C12 C13 117.9(5) . .
O2 C9 O1 125.7(5) . .
O2 C9 C1 120.2(5) . .
O1 C9 C1 114.1(5) . .
O15 C40 O16 126.1(5) . .
O15 C40 C35 119.3(5) . .
O16 C40 C35 114.6(5) . .
N12 C28 C27 108.4(5) . .
C21 C26 C25 121.2(5) . .
C24 C25 C26 119.9(5) . .
C24 C25 C29 120.4(5) . .
C26 C25 C29 119.6(5) . .
C34 C35 C36 120.2(5) . .
C34 C35 C40 119.1(5) . .
C36 C35 C40 120.6(5) . .
N1 C7 C8 104.6(5) . .
N9 C38 C37 107.7(5) . .
N3 C8 C7 108.9(5) . .
O3 C10 O4 122.9(5) . .
O3 C10 C3 120.4(5) . .
O4 C10 C3 116.6(5) . .
O13 C39 O14 125.7(5) . .
O13 C39 C31 118.7(5) . .
O14 C39 C31 115.6(5) . .
C14 C13 C12 122.2(5) . .
C14 C13 N4 119.0(5) . .
C12 C13 N4 118.8(5) . .
N7 C37 C38 104.8(5) . .
C32 C31 C36 119.6(5) . 1_655
C32 C31 C39 119.3(5) . .
C36 C31 C39 121.1(5) 1_655 .
C33 C32 C31 119.5(5) . .
C35 C36 C31 120.2(5) . 1_455
C2 C1 C6 119.8(5) . .
C2 C1 C9 117.6(5) . .
C6 C1 C9 122.6(5) . .
C16 C15 C14 119.6(5) . .
C16 C15 C20 121.2(5) . 1_665
C14 C15 C20 119.2(5) . 1_665
O7 C19 O8 125.3(6) . .
O7 C19 C11 120.1(5) . .
O8 C19 C11 114.5(5) . .
O6 C20 O5 125.6(5) . .
O6 C20 C15 116.3(5) . 1_445
O5 C20 C15 118.1(5) . 1_445
C16 C11 C12 119.9(5) . .
C16 C11 C19 121.3(5) . .
C12 C11 C19 118.7(5) . .
C13 C14 C15 118.7(5) . .
C18 C17 N4 104.9(6) . .
N6 C18 C17 108.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O14 1.941(4) .
Cu1 O6 1.953(4) .
Cu1 O10 1.956(4) 1_545
Cu1 O2 2.019(4) .
Cu1 N3 2.147(4) 2_565
Cu1 Cu2 2.6335(9) .
Cu2 O1 1.928(4) .
Cu2 O9 1.934(4) 1_545
Cu2 O13 1.980(4) .
Cu2 O5 1.980(4) .
Cu2 N12 2.168(4) 2_676
Cu3 O12 1.906(4) .
Cu3 O16 1.925(4) .
Cu3 O75 1.979(5) .
Cu3 N9 2.081(5) .
Cu3 O67 2.160(6) .
Cu4 O74 1.910(5) .
Cu4 O8 1.926(4) .
Cu4 O4 1.933(4) .
Cu4 N6 2.009(5) 1_455
O6 C20 1.255(7) .
O12 C30 1.276(7) .
O4 C10 1.277(7) .
O1 C9 1.258(6) .
O14 C39 1.267(6) .
O10 C29 1.260(6) .
O10 Cu1 1.956(4) 1_565
O13 C39 1.256(7) .
O9 C29 1.260(6) .
O9 Cu2 1.934(4) 1_565
N11 N12 1.306(6) .
N11 N10 1.337(6) .
O8 C19 1.283(7) .
O16 C40 1.272(7) .
O2 C9 1.250(7) .
O3 C10 1.241(7) .
N3 N2 1.302(6) .
N3 C8 1.339(7) .
N3 Cu1 2.147(4) 2_565
N10 C27 1.342(7) .
N10 C23 1.435(7) .
O15 C40 1.214(7) .
O5 C20 1.256(7) .
N6 N5 1.314(6) .
N6 C18 1.343(8) .
N6 Cu4 2.009(5) 1_655
N1 C7 1.343(6) .
N1 N2 1.344(6) .
N1 C5 1.432(6) .
N9 N8 1.322(6) .
N9 C38 1.348(7) .
N7 N8 1.340(6) .
N7 C37 1.351(7) .
N7 C33 1.427(7) .
C22 C23 1.381(7) .
C22 C21 1.402(7) .
C4 C3 1.375(7) .
C4 C5 1.380(7) .
C5 C6 1.386(7) .
N12 C28 1.345(7) .
N12 Cu2 2.168(4) 2_676
C23 C24 1.388(7) .
N5 N4 1.320(6) .
N4 C17 1.354(8) .
N4 C13 1.442(7) .
C27 C28 1.366(8) .
O11 C30 1.229(7) .
C29 C25 1.487(7) .
C3 C2 1.382(7) .
C3 C10 1.493(7) .
C6 C1 1.385(7) .
C16 C11 1.361(7) .
C16 C15 1.379(7) .
C30 C21 1.505(7) .
C24 C25 1.386(7) .
C21 C26 1.361(7) .
C34 C35 1.380(7) .
C34 C33 1.393(7) 1_455
C33 C32 1.367(7) .
C33 C34 1.393(7) 1_655
C2 C1 1.382(7) .
C12 C11 1.397(7) .
C12 C13 1.402(8) .
C9 C1 1.506(7) .
C40 C35 1.516(7) .
C26 C25 1.396(7) .
C35 C36 1.385(7) .
C7 C8 1.357(8) .
O7 C19 1.222(7) .
C38 C37 1.367(8) .
C39 C31 1.501(7) .
C13 C14 1.359(8) .
C31 C32 1.391(7) .
C31 C36 1.395(7) 1_655
C36 C31 1.395(7) 1_455
C15 C14 1.398(7) .
C15 C20 1.495(7) 1_665
C19 C11 1.507(8) .
C20 C15 1.495(7) 1_445
C17 C18 1.349(9) .
