#------------------------------------------------------------------------------
#$Date: 2021-04-26 10:24:39 +0300 (Mon, 26 Apr 2021) $
#$Revision: 264525 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562078.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_1562078
loop_
_publ_author_name
'Kuai, Hai-Wei'
'Lv, Gao-Chao'
'Hou, Chao'
'Sun, Wei-Yin'
_publ_section_title
;
 Anion-controlled assembly of metal 3,5-bis(benzimidazol-1-ylmethyl)
 benzoate complexes: Synthesis, characterization and property
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2
_journal_page_last               16
_journal_paper_doi               10.1016/j.jssc.2014.02.028
_journal_volume                  223
_journal_year                    2015
_chemical_formula_moiety         'C54 H40 Cu2 N8 O8'
_chemical_formula_sum            'C54 H40 Cu2 N8 O8'
_chemical_formula_weight         1056.02
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.439(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.739(5)
_cell_length_b                   18.612(5)
_cell_length_c                   18.628(4)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.37
_cell_measurement_theta_min      2.19
_cell_volume                     4656(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28733
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.8279
_exptl_absorpt_correction_T_min  0.8279
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADBAS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.390
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1028P)²+1.3435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                5316
_reflns_number_total             11058
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-223-2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1562078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.69936(5) 0.71251(3) 0.08067(4) 0.0628(2) Uani 1 1 d . . .
Cu2 Cu 0.23170(5) 1.21338(3) -0.45025(4) 0.0703(2) Uani 1 1 d . . .
N11 N 0.5802(3) 0.7267(2) -0.0247(2) 0.0540(10) Uani 1 1 d . . .
N12 N 0.4607(3) 0.7771(2) -0.1430(2) 0.0560(10) Uani 1 1 d . . .
N31 N 0.3404(3) 1.2006(2) -0.3380(3) 0.0611(11) Uani 1 1 d . . .
N32 N 0.4625(3) 1.1456(3) -0.2261(3) 0.0720(13) Uani 1 1 d . . .
N111 N 0.8013(3) 0.72943(19) 0.1950(2) 0.0484(9) Uani 1 1 d . . .
N112 N 0.9257(3) 0.70327(18) 0.3243(2) 0.0481(9) Uani 1 1 d . . .
N131 N 1.1306(3) 0.2617(2) 0.4552(2) 0.0582(10) Uani 1 1 d . . .
N132 N 1.0586(3) 0.3423(2) 0.3532(3) 0.0571(10) Uani 1 1 d . . .
O1 O 0.2998(3) 0.95999(16) -0.0262(2) 0.0623(9) Uani 1 1 d . . .
H18 H 0.2716 0.9769 0.0048 0.075 Uiso 1 1 d R . .
O2 O 0.3342(3) 1.07514(17) -0.0279(2) 0.0660(9) Uani 1 1 d . . .
O3 O 0.7754(3) 0.50743(17) 0.4478(2) 0.0659(9) Uani 1 1 d . . .
O4 O 0.7949(3) 0.39566(18) 0.4183(2) 0.0665(9) Uani 1 1 d . . .
O5 O 0.7495(3) 0.59332(19) 0.0801(2) 0.0817(11) Uani 1 1 d . . .
O6 O 0.7780(4) 0.6036(2) -0.0209(3) 0.1106(16) Uani 1 1 d . . .
O7 O 0.7443(4) 0.2212(2) 0.0356(3) 0.1158(17) Uani 1 1 d . . .
H40 H 0.7451 0.1725 0.0353 0.139 Uiso 1 1 d R . .
O8 O 0.7783(4) 0.2382(3) -0.0672(3) 0.1285(19) Uani 1 1 d . . .
C1 C 0.4172(4) 0.9057(3) -0.1740(3) 0.0604(13) Uani 1 1 d . . .
C2 C 0.4670(4) 0.9599(4) -0.1890(3) 0.0729(17) Uani 1 1 d . . .
H1 H 0.4949 0.9493 -0.2212 0.087 Uiso 1 1 calc R . .
C211 C 0.7633(4) 0.5716(3) 0.0330(3) 0.063 Uani 1 1 d . . .
C3 C 0.4766(4) 1.0283(3) -0.1582(3) 0.0655(15) Uani 1 1 d . . .
C4 C 0.4345(3) 1.0436(3) -0.1111(3) 0.0540(12) Uani 1 1 d . . .
H2 H 0.4399 1.0898 -0.0900 0.065 Uiso 1 1 calc R . .
C5 C 0.3842(3) 0.9914(2) -0.0944(3) 0.0461(10) Uani 1 1 d . . .
C6 C 0.3756(3) 0.9226(2) -0.1258(3) 0.0501(11) Uani 1 1 d . . .
H3 H 0.3420 0.8875 -0.1147 0.060 Uiso 1 1 calc R . .
C11 C 0.4066(4) 0.8317(3) -0.2090(3) 0.0713(15) Uani 1 1 d . . .
H4 H 0.3366 0.8191 -0.2414 0.086 Uiso 1 1 calc R . .
H5 H 0.4316 0.8315 -0.2468 0.086 Uiso 1 1 calc R . .
C12 C 0.5464(4) 0.7864(2) -0.0688(3) 0.0537(11) Uani 1 1 d . . .
H6 H 0.5786 0.8305 -0.0506 0.064 Uiso 1 1 calc R . .
C13 C 0.5120(3) 0.6741(3) -0.0745(3) 0.0532(11) Uani 1 1 d . . .
C14 C 0.4370(3) 0.7054(3) -0.1481(3) 0.0536(12) Uani 1 1 d . . .
C15 C 0.3579(4) 0.6638(4) -0.2106(3) 0.0715(15) Uani 1 1 d . . .
H7 H 0.3078 0.6841 -0.2605 0.086 Uiso 1 1 calc R . .
C16 C 0.3584(4) 0.5933(4) -0.1946(4) 0.0822(17) Uani 1 1 d . . .
H8 H 0.3069 0.5647 -0.2344 0.099 Uiso 1 1 calc R . .
C17 C 0.4322(5) 0.5619(3) -0.1215(4) 0.0852(18) Uani 1 1 d . . .
H9 H 0.4292 0.5129 -0.1136 0.102 Uiso 1 1 calc R . .
C18 C 0.5104(4) 0.6013(3) -0.0598(3) 0.0678(14) Uani 1 1 d . . .
H10 H 0.5600 0.5800 -0.0103 0.081 Uiso 1 1 calc R . .
C31 C 0.5306(4) 1.0861(4) -0.1759(4) 0.095(2) Uani 1 1 d . . .
H12 H 0.5846 1.1050 -0.1231 0.114 Uiso 1 1 calc R . .
H11 H 0.5593 1.0654 -0.2064 0.114 Uiso 1 1 calc R . .
C32 C 0.3913(4) 1.1400(3) -0.3063(3) 0.0650(13) Uani 1 1 d . . .
H13 H 0.3782 1.0979 -0.3374 0.078 Uiso 1 1 calc R . .
C241 C 0.7603(5) 0.2592(4) -0.0107(6) 0.111 Uani 1 1 d . . .
C33 C 0.3822(4) 1.2494(3) -0.2729(3) 0.0627(13) Uani 1 1 d . . .
C34 C 0.4578(4) 1.2155(4) -0.2024(4) 0.0711(15) Uani 1 1 d . . .
C35 C 0.5127(5) 1.2517(6) -0.1255(4) 0.110(3) Uani 1 1 d . . .
H14 H 0.5630 1.2296 -0.0771 0.132 Uiso 1 1 calc R . .
C36 C 0.4866(8) 1.3229(7) -0.1268(6) 0.136(4) Uani 1 1 d . . .
H15 H 0.5219 1.3499 -0.0778 0.164 Uiso 1 1 calc R . .
C37 C 0.4096(7) 1.3556(5) -0.1983(6) 0.121(3) Uani 1 1 d . . .
H16 H 0.3940 1.4032 -0.1949 0.145 Uiso 1 1 calc R . .
C38 C 0.3571(5) 1.3212(3) -0.2720(4) 0.0836(17) Uani 1 1 d . . .
H17 H 0.3066 1.3439 -0.3199 0.100 Uiso 1 1 calc R . .
C51 C 0.3365(3) 1.0130(3) -0.0454(3) 0.0479(11) Uani 1 1 d . . .
C101 C 0.9768(3) 0.5836(2) 0.3852(3) 0.0491(11) Uani 1 1 d . . .
C102 C 1.0183(3) 0.5349(3) 0.3562(3) 0.0534(12) Uani 1 1 d . . .
H19 H 1.0655 0.5506 0.3439 0.064 Uiso 1 1 calc R . .
C103 C 0.9911(3) 0.4637(2) 0.3450(3) 0.0527(11) Uani 1 1 d . . .
C104 C 0.9236(3) 0.4400(2) 0.3660(3) 0.0476(10) Uani 1 1 d . . .
H20 H 0.9063 0.3916 0.3600 0.057 Uiso 1 1 calc R . .
C105 C 0.8814(3) 0.4876(2) 0.3960(2) 0.0407(9) Uani 1 1 d . . .
C106 C 0.9087(3) 0.5594(2) 0.4050(2) 0.0439(10) Uani 1 1 d . . .
H21 H 0.8805 0.5918 0.4248 0.053 Uiso 1 1 calc R . .
C111 C 1.0042(3) 0.6617(2) 0.3943(3) 0.0578(12) Uani 1 1 d . . .
H23 H 1.0140 0.6797 0.4470 0.069 Uiso 1 1 calc R . .
H22 H 1.0662 0.6674 0.3956 0.069 Uiso 1 1 calc R . .
C112 C 0.8637(3) 0.6796(2) 0.2444(3) 0.0500(11) Uani 1 1 d . . .
H24 H 0.8651 0.6332 0.2267 0.060 Uiso 1 1 calc R . .
C113 C 0.8238(3) 0.7905(2) 0.2458(3) 0.0450(10) Uani 1 1 d . . .
C114 C 0.9018(3) 0.7742(2) 0.3265(3) 0.0471(10) Uani 1 1 d . . .
C115 C 0.9421(4) 0.8248(3) 0.3908(3) 0.0637(13) Uani 1 1 d . . .
H25 H 0.9953 0.8140 0.4443 0.076 Uiso 1 1 calc R . .
C116 C 0.8986(5) 0.8913(3) 0.3708(4) 0.0769(16) Uani 1 1 d . . .
H26 H 0.9228 0.9268 0.4120 0.092 Uiso 1 1 calc R . .
C117 C 0.8194(4) 0.9074(3) 0.2905(4) 0.0708(15) Uani 1 1 d . . .
H27 H 0.7921 0.9533 0.2798 0.085 Uiso 1 1 calc R . .
C118 C 0.7802(4) 0.8576(2) 0.2264(3) 0.0553(12) Uani 1 1 d . . .
H28 H 0.7271 0.8687 0.1729 0.066 Uiso 1 1 calc R . .
C131 C 1.0401(5) 0.4127(3) 0.3135(4) 0.0818(18) Uani 1 1 d . . .
H30 H 0.9973 0.4072 0.2530 0.098 Uiso 1 1 calc R . .
H29 H 1.1027 0.4331 0.3250 0.098 Uiso 1 1 calc R . .
C132 C 1.1338(4) 0.3274(3) 0.4312(3) 0.0564(12) Uani 1 1 d . . .
H31 H 1.1833 0.3603 0.4649 0.068 Uiso 1 1 calc R . .
C133 C 1.0445(4) 0.2313(3) 0.3870(3) 0.0580(12) Uani 1 1 d . . .
C134 C 0.9995(4) 0.2822(3) 0.3229(3) 0.0632(13) Uani 1 1 d . . .
C135 C 0.9146(5) 0.2669(5) 0.2465(4) 0.094(2) Uani 1 1 d . . .
H32 H 0.8852 0.3011 0.2039 0.113 Uiso 1 1 calc R . .
C136 C 0.8753(5) 0.1987(6) 0.2360(5) 0.111(3) Uani 1 1 d . . .
H33 H 0.8191 0.1864 0.1848 0.133 Uiso 1 1 calc R . .
C137 C 0.9181(6) 0.1480(5) 0.3003(5) 0.109(3) Uani 1 1 d . . .
H34 H 0.8888 0.1029 0.2918 0.131 Uiso 1 1 calc R . .
C138 C 1.0039(5) 0.1636(3) 0.3772(4) 0.0805(17) Uani 1 1 d . . .
H35 H 1.0328 0.1298 0.4202 0.097 Uiso 1 1 calc R . .
C151 C 0.8115(3) 0.4605(2) 0.4223(3) 0.0470(10) Uani 1 1 d . . .
C201 C 0.7666(4) 0.4899(3) 0.0196(3) 0.0689(14) Uani 1 1 d . . .
C202 C 0.7467(4) 0.4432(3) 0.0681(4) 0.0770(16) Uani 1 1 d . . .
H36 H 0.7353 0.4622 0.1085 0.092 Uiso 1 1 calc R . .
C203 C 0.7439(5) 0.3701(3) 0.0573(4) 0.0804(17) Uani 1 1 d . . .
H37 H 0.7294 0.3401 0.0894 0.097 Uiso 1 1 calc R . .
C204 C 0.7625(4) 0.3415(3) -0.0004(4) 0.0764(16) Uani 1 1 d . . .
C205 C 0.7821(5) 0.3847(4) -0.0498(4) 0.0905(19) Uani 1 1 d . . .
H38 H 0.7944 0.3644 -0.0891 0.109 Uiso 1 1 calc R . .
C206 C 0.7834(5) 0.4594(3) -0.0406(4) 0.0851(18) Uani 1 1 d . . .
H39 H 0.7955 0.4889 -0.0746 0.102 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'
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
N11 Cu1 N111 158.97(16) . .
N11 Cu1 O5 106.19(14) . .
N111 Cu1 O5 94.12(14) . .
N131 Cu2 N31 158.00(17) 1_464 .
N131 Cu2 O6 108.30(17) 1_464 2_654
N31 Cu2 O6 93.65(18) . 2_654
C12 N11 C13 104.9(4) . .
C12 N11 Cu1 128.5(3) . .
C13 N11 Cu1 126.5(3) . .
C12 N12 C14 106.7(4) . .
C12 N12 C11 126.8(4) . .
C14 N12 C11 126.3(4) . .
C32 N31 C33 105.6(4) . .
C32 N31 Cu2 125.5(4) . .
C33 N31 Cu2 128.9(4) . .
C32 N32 C34 106.3(4) . .
C32 N32 C31 124.0(6) . .
C34 N32 C31 129.7(5) . .
C112 N111 C113 105.4(4) . .
C112 N111 Cu1 123.5(3) . .
C113 N111 Cu1 131.0(3) . .
C112 N112 C114 106.9(4) . .
C112 N112 C111 126.5(4) . .
C114 N112 C111 126.5(4) . .
C132 N131 C133 105.0(4) . .
C132 N131 Cu2 127.0(3) . 1_646
C133 N131 Cu2 126.9(3) . 1_646
C132 N132 C134 107.7(4) . .
C132 N132 C131 124.5(5) . .
C134 N132 C131 127.5(5) . .
C211 O5 Cu1 124.3(4) . .
C211 O6 Cu2 129.3(4) . 2_644
C2 C1 C6 117.9(5) . .
C2 C1 C11 121.7(5) . .
C6 C1 C11 120.4(5) . .
C3 C2 C1 122.5(5) . .
O5 C211 O6 130.5(6) . .
O5 C211 C201 122.3(5) . .
O6 C211 C201 107.2(6) . .
C2 C3 C4 118.3(5) . .
C2 C3 C31 121.4(5) . .
C4 C3 C31 120.3(6) . .
C3 C4 C5 121.2(5) . .
C6 C5 C4 119.7(4) . .
C6 C5 C51 122.2(4) . .
C4 C5 C51 118.1(4) . .
C5 C6 C1 120.4(4) . .
N12 C11 C1 112.7(4) . .
N11 C12 N12 113.1(4) . .
C18 C13 C14 120.8(5) . .
C18 C13 N11 130.1(4) . .
C14 C13 N11 109.1(4) . .
N12 C14 C13 106.1(4) . .
N12 C14 C15 132.9(5) . .
C13 C14 C15 121.0(5) . .
C16 C15 C14 116.9(5) . .
C15 C16 C17 122.6(5) . .
C16 C17 C18 121.7(6) . .
C17 C18 C13 117.1(5) . .
N32 C31 C3 111.3(4) . .
N32 C32 N31 113.1(5) . .
O7 C241 O8 127.5(8) . .
O7 C241 C204 118.7(9) . .
O8 C241 C204 113.8(7) . .
N31 C33 C34 108.3(5) . .
N31 C33 C38 129.3(5) . .
C34 C33 C38 122.3(6) . .
C33 C34 N32 106.7(5) . .
C33 C34 C35 121.2(7) . .
N32 C34 C35 132.1(7) . .
C36 C35 C34 115.1(8) . .
C35 C36 C37 122.6(8) . .
C38 C37 C36 122.5(9) . .
C37 C38 C33 116.2(7) . .
O2 C51 O1 125.4(4) . .
O2 C51 C5 120.9(4) . .
O1 C51 C5 113.7(4) . .
C106 C101 C102 118.9(4) . .
C106 C101 C111 120.2(4) . .
C102 C101 C111 120.9(4) . .
C103 C102 C101 121.2(4) . .
C102 C103 C104 119.3(4) . .
C102 C103 C131 118.7(4) . .
C104 C103 C131 122.0(4) . .
C103 C104 C105 120.7(4) . .
C106 C105 C104 118.8(4) . .
C106 C105 C151 121.0(4) . .
C104 C105 C151 120.1(4) . .
C101 C106 C105 121.1(4) . .
N112 C111 C101 110.6(3) . .
N111 C112 N112 112.7(4) . .
C118 C113 C114 121.3(4) . .
C118 C113 N111 129.9(4) . .
C114 C113 N111 108.8(4) . .
N112 C114 C115 131.7(4) . .
N112 C114 C113 106.1(4) . .
C115 C114 C113 122.2(4) . .
C116 C115 C114 116.1(5) . .
C115 C116 C117 121.8(5) . .
C118 C117 C116 122.2(5) . .
C117 C118 C113 116.4(5) . .
N132 C131 C103 111.8(4) . .
N131 C132 N132 113.1(4) . .
C138 C133 C134 120.9(5) . .
C138 C133 N131 130.4(5) . .
C134 C133 N131 108.6(5) . .
N132 C134 C135 132.5(6) . .
N132 C134 C133 105.6(4) . .
C135 C134 C133 121.9(6) . .
C136 C135 C134 117.2(7) . .
C135 C136 C137 121.5(7) . .
C136 C137 C138 121.1(7) . .
C133 C138 C137 117.4(6) . .
O4 C151 O3 125.4(4) . .
O4 C151 C105 118.5(4) . .
O3 C151 C105 116.1(4) . .
C206 C201 C202 117.7(5) . .
C206 C201 C211 124.3(5) . .
C202 C201 C211 117.9(5) . .
C203 C202 C201 121.4(6) . .
C204 C203 C202 119.9(6) . .
C203 C204 C205 121.1(5) . .
C203 C204 C241 119.1(7) . .
C205 C204 C241 119.8(7) . .
C204 C205 C206 119.6(6) . .
C201 C206 C205 120.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N11 1.897(4) .
Cu1 N111 1.909(4) .
Cu1 O5 2.357(4) .
Cu2 N131 1.877(4) 1_464
Cu2 N31 1.904(4) .
Cu2 O6 2.097(4) 2_654
N11 C12 1.318(5) .
N11 C13 1.390(6) .
N12 C12 1.347(6) .
N12 C14 1.376(6) .
N12 C11 1.475(6) .
N31 C32 1.331(6) .
N31 C33 1.376(6) .
N32 C32 1.324(6) .
N32 C34 1.388(7) .
N32 C31 1.485(7) .
N111 C112 1.314(5) .
N111 C113 1.402(5) .
N112 C112 1.358(5) .
N112 C114 1.379(5) .
N112 C111 1.465(5) .
N131 C132 1.312(6) .
N131 C133 1.406(6) .
N131 Cu2 1.877(4) 1_646
N132 C132 1.339(6) .
N132 C134 1.374(6) .
N132 C131 1.457(6) .
O1 C51 1.286(5) .
O2 C51 1.207(5) .
O3 C151 1.262(5) .
O4 C151 1.230(5) .
O5 C211 1.086(6) .
O6 C211 1.288(6) .
O6 Cu2 2.097(4) 2_644
O7 C241 1.238(9) .
O8 C241 1.285(10) .
C1 C2 1.394(7) .
C1 C6 1.394(6) .
C1 C11 1.495(7) .
C2 C3 1.372(8) .
C211 C201 1.545(7) .
C3 C4 1.378(7) .
C3 C31 1.510(7) .
C4 C5 1.387(6) .
C5 C6 1.384(6) .
C5 C51 1.509(6) .
C13 C18 1.385(7) .
C13 C14 1.387(6) .
C14 C15 1.412(7) .
C15 C16 1.343(8) .
C16 C17 1.376(8) .
C17 C18 1.378(7) .
C241 C204 1.543(10) .
C33 C34 1.383(7) .
C33 C38 1.396(8) .
C34 C35 1.400(9) .
C35 C36 1.383(13) .
C36 C37 1.389(12) .
C37 C38 1.340(9) .
C101 C106 1.379(6) .
C101 C102 1.382(6) .
C101 C111 1.500(6) .
C102 C103 1.376(6) .
C103 C104 1.383(6) .
C103 C131 1.521(6) .
C104 C105 1.388(6) .
C105 C106 1.387(6) .
C105 C151 1.505(6) .
C113 C118 1.379(6) .
C113 C114 1.390(6) .
C114 C115 1.390(6) .
C115 C116 1.369(7) .
C116 C117 1.391(7) .
C117 C118 1.377(7) .
C133 C138 1.380(7) .
C133 C134 1.394(7) .
C134 C135 1.381(8) .
C135 C136 1.380(10) .
C136 C137 1.393(10) .
C137 C138 1.394(9) .
C201 C206 1.400(8) .
C201 C202 1.401(8) .
C202 C203 1.374(8) .
C203 C204 1.361(8) .
C204 C205 1.371(8) .
C205 C206 1.401(8) .
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N111 Cu1 N11 C12 46.5(7) . . . .
O5 Cu1 N11 C12 -149.0(4) . . . .
N111 Cu1 N11 C13 -137.4(4) . . . .
O5 Cu1 N11 C13 27.0(4) . . . .
N131 Cu2 N31 C32 -175.6(4) 1_464 . . .
O6 Cu2 N31 C32 8.6(4) 2_654 . . .
N131 Cu2 N31 C33 5.5(7) 1_464 . . .
O6 Cu2 N31 C33 -170.3(4) 2_654 . . .
N11 Cu1 N111 C112 160.5(4) . . . .
O5 Cu1 N111 C112 -4.5(4) . . . .
N11 Cu1 N111 C113 -15.0(7) . . . .
O5 Cu1 N111 C113 180.0(4) . . . .
N11 Cu1 O5 C211 56.8(5) . . . .
N111 Cu1 O5 C211 -128.8(5) . . . .
C6 C1 C2 C3 0.2(7) . . . .
C11 C1 C2 C3 179.3(4) . . . .
Cu1 O5 C211 O6 16.6(9) . . . .
Cu1 O5 C211 C201 -162.2(3) . . . .
Cu2 O6 C211 O5 -6.5(10) 2_644 . . .
Cu2 O6 C211 C201 172.5(3) 2_644 . . .
C1 C2 C3 C4 -0.4(7) . . . .
C1 C2 C3 C31 -179.7(4) . . . .
C2 C3 C4 C5 0.4(7) . . . .
C31 C3 C4 C5 179.7(4) . . . .
C3 C4 C5 C6 -0.2(6) . . . .
C3 C4 C5 C51 -177.5(4) . . . .
C4 C5 C6 C1 0.0(6) . . . .
C51 C5 C6 C1 177.1(4) . . . .
C2 C1 C6 C5 0.0(6) . . . .
C11 C1 C6 C5 -179.1(4) . . . .
C12 N12 C11 C1 -32.7(7) . . . .
C14 N12 C11 C1 152.6(5) . . . .
C2 C1 C11 N12 114.3(5) . . . .
C6 C1 C11 N12 -66.6(6) . . . .
C13 N11 C12 N12 1.0(5) . . . .
Cu1 N11 C12 N12 177.7(3) . . . .
C14 N12 C12 N11 -0.6(5) . . . .
C11 N12 C12 N11 -176.2(4) . . . .
C12 N11 C13 C18 179.8(5) . . . .
Cu1 N11 C13 C18 3.0(7) . . . .
C12 N11 C13 C14 -0.9(5) . . . .
Cu1 N11 C13 C14 -177.7(3) . . . .
C12 N12 C14 C13 0.0(5) . . . .
C11 N12 C14 C13 175.5(4) . . . .
C12 N12 C14 C15 -178.7(5) . . . .
C11 N12 C14 C15 -3.1(8) . . . .
C18 C13 C14 N12 180.0(4) . . . .
N11 C13 C14 N12 0.6(5) . . . .
C18 C13 C14 C15 -1.2(7) . . . .
N11 C13 C14 C15 179.5(4) . . . .
N12 C14 C15 C16 179.6(5) . . . .
C13 C14 C15 C16 1.1(7) . . . .
C14 C15 C16 C17 -0.6(9) . . . .
C15 C16 C17 C18 0.3(10) . . . .
C16 C17 C18 C13 -0.4(8) . . . .
C14 C13 C18 C17 0.8(7) . . . .
N11 C13 C18 C17 180.0(5) . . . .
C32 N32 C31 C3 -70.7(7) . . . .
C34 N32 C31 C3 109.2(6) . . . .
C2 C3 C31 N32 116.4(6) . . . .
C4 C3 C31 N32 -62.9(7) . . . .
C34 N32 C32 N31 0.6(6) . . . .
C31 N32 C32 N31 -179.4(4) . . . .
C33 N31 C32 N32 0.1(6) . . . .
Cu2 N31 C32 N32 -179.1(3) . . . .
C32 N31 C33 C34 -0.8(5) . . . .
Cu2 N31 C33 C34 178.4(3) . . . .
C32 N31 C33 C38 -179.9(5) . . . .
Cu2 N31 C33 C38 -0.8(8) . . . .
N31 C33 C34 N32 1.1(5) . . . .
C38 C33 C34 N32 -179.6(5) . . . .
N31 C33 C34 C35 -178.6(5) . . . .
C38 C33 C34 C35 0.6(8) . . . .
C32 N32 C34 C33 -1.1(5) . . . .
C31 N32 C34 C33 179.0(4) . . . .
C32 N32 C34 C35 178.6(6) . . . .
C31 N32 C34 C35 -1.3(9) . . . .
C33 C34 C35 C36 -1.1(9) . . . .
N32 C34 C35 C36 179.2(6) . . . .
C34 C35 C36 C37 1.9(12) . . . .
C35 C36 C37 C38 -2.1(13) . . . .
C36 C37 C38 C33 1.4(10) . . . .
N31 C33 C38 C37 178.3(5) . . . .
C34 C33 C38 C37 -0.7(8) . . . .
C6 C5 C51 O2 -170.6(4) . . . .
C4 C5 C51 O2 6.7(6) . . . .
C6 C5 C51 O1 9.0(6) . . . .
C4 C5 C51 O1 -173.8(4) . . . .
C106 C101 C102 C103 1.5(6) . . . .
C111 C101 C102 C103 -177.9(4) . . . .
C101 C102 C103 C104 -2.2(7) . . . .
C101 C102 C103 C131 -179.6(4) . . . .
C102 C103 C104 C105 1.7(6) . . . .
C131 C103 C104 C105 178.9(4) . . . .
C103 C104 C105 C106 -0.4(6) . . . .
C103 C104 C105 C151 -177.2(4) . . . .
C102 C101 C106 C105 -0.2(6) . . . .
C111 C101 C106 C105 179.2(4) . . . .
C104 C105 C106 C101 -0.3(6) . . . .
C151 C105 C106 C101 176.5(4) . . . .
C112 N112 C111 C101 -30.6(6) . . . .
C114 N112 C111 C101 150.6(4) . . . .
C106 C101 C111 N112 -77.3(5) . . . .
C102 C101 C111 N112 102.1(5) . . . .
C113 N111 C112 N112 0.1(5) . . . .
Cu1 N111 C112 N112 -176.4(3) . . . .
C114 N112 C112 N111 -0.3(5) . . . .
C111 N112 C112 N111 -179.4(4) . . . .
C112 N111 C113 C118 -178.8(5) . . . .
Cu1 N111 C113 C118 -2.6(7) . . . .
C112 N111 C113 C114 0.2(5) . . . .
Cu1 N111 C113 C114 176.3(3) . . . .
C112 N112 C114 C115 -178.6(5) . . . .
C111 N112 C114 C115 0.4(8) . . . .
C112 N112 C114 C113 0.4(5) . . . .
C111 N112 C114 C113 179.4(4) . . . .
C118 C113 C114 N112 178.7(4) . . . .
N111 C113 C114 N112 -0.4(5) . . . .
C118 C113 C114 C115 -2.1(7) . . . .
N111 C113 C114 C115 178.8(4) . . . .
N112 C114 C115 C116 -179.4(5) . . . .
C113 C114 C115 C116 1.6(7) . . . .
C114 C115 C116 C117 -0.5(8) . . . .
C115 C116 C117 C118 -0.3(8) . . . .
C116 C117 C118 C113 -0.1(7) . . . .
C114 C113 C118 C117 1.3(7) . . . .
N111 C113 C118 C117 -179.9(4) . . . .
C132 N132 C131 C103 -77.9(6) . . . .
C134 N132 C131 C103 95.4(6) . . . .
C102 C103 C131 N132 142.6(5) . . . .
C104 C103 C131 N132 -34.6(7) . . . .
C133 N131 C132 N132 -0.8(5) . . . .
Cu2 N131 C132 N132 167.8(3) 1_646 . . .
C134 N132 C132 N131 0.8(5) . . . .
C131 N132 C132 N131 175.2(4) . . . .
C132 N131 C133 C138 -179.7(5) . . . .
Cu2 N131 C133 C138 11.7(8) 1_646 . . .
C132 N131 C133 C134 0.5(5) . . . .
Cu2 N131 C133 C134 -168.1(3) 1_646 . . .
C132 N132 C134 C135 -178.2(5) . . . .
C131 N132 C134 C135 7.6(8) . . . .
C132 N132 C134 C133 -0.4(5) . . . .
C131 N132 C134 C133 -174.6(4) . . . .
C138 C133 C134 N132 -179.9(5) . . . .
N131 C133 C134 N132 -0.1(5) . . . .
C138 C133 C134 C135 -1.8(8) . . . .
N131 C133 C134 C135 178.0(5) . . . .
N132 C134 C135 C136 177.8(6) . . . .
C133 C134 C135 C136 0.4(8) . . . .
C134 C135 C136 C137 1.4(10) . . . .
C135 C136 C137 C138 -1.7(11) . . . .
C134 C133 C138 C137 1.5(8) . . . .
N131 C133 C138 C137 -178.3(5) . . . .
C136 C137 C138 C133 0.2(10) . . . .
C106 C105 C151 O4 -175.2(4) . . . .
C104 C105 C151 O4 1.5(6) . . . .
C106 C105 C151 O3 4.2(6) . . . .
C104 C105 C151 O3 -179.1(4) . . . .
O5 C211 C201 C206 179.5(6) . . . .
O6 C211 C201 C206 0.5(8) . . . .
O5 C211 C201 C202 2.7(8) . . . .
O6 C211 C201 C202 -176.4(5) . . . .
C206 C201 C202 C203 0.1(9) . . . .
C211 C201 C202 C203 177.1(5) . . . .
C201 C202 C203 C204 1.3(9) . . . .
C202 C203 C204 C205 -1.4(9) . . . .
C202 C203 C204 C241 179.2(5) . . . .
O7 C241 C204 C203 -1.9(9) . . . .
O8 C241 C204 C203 179.7(6) . . . .
O7 C241 C204 C205 178.7(6) . . . .
O8 C241 C204 C205 0.3(9) . . . .
C203 C204 C205 C206 0.2(10) . . . .
C241 C204 C205 C206 179.6(6) . . . .
C202 C201 C206 C205 -1.2(9) . . . .
C211 C201 C206 C205 -178.1(5) . . . .
C204 C205 C206 C201 1.1(10) . . . .
