#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/72/7017228.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_7017228
loop_
_publ_author_name
'Mandal, Tarak Nath'
'Roy, Somnath'
'Konar, Saugata'
'Jana, Atanu'
'Ray, Sangita'
'Das, Kinsuk'
'Saha, Rajat'
'El Fallah, Mohamed Salah'
'Butcher, Ray J.'
'Chatterjee, Sudipta'
'Kar, Susanta Kumar'
_publ_section_title
;
 Self assembled tetranuclear Cu(4)(ii), Ni(4)(ii) [2 × 2] square
 grids and a dicopper(ii) complex of heterocycle based polytopic ligands -
 Magnetic studies.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11866
_journal_page_last               11875
_journal_paper_doi               10.1039/c1dt10813a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C64 H56 Cu4 N28 O4, 4(N O3)'
_chemical_formula_sum            'C64 H56 Cu4 N32 O16'
_chemical_formula_weight         1783.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 134.890(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.921(7)
_cell_length_b                   38.224(16)
_cell_length_c                   14.084(5)
_cell_measurement_reflns_used    22805
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      1.1
_cell_volume                     7598(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22805
_diffrn_reflns_theta_full        20.41
_diffrn_reflns_theta_max         20.41
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0619
_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)+(0.0000P)²+39.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                3032
_reflns_number_total             3741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10813a.txt
_cod_data_source_block           lkj_gm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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     '-C 2yC'
_cod_original_sg_symbol_H-M      'C 2/C'
_cod_database_code               7017228
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Cu1 Cu 0.69986(6) 0.11679(3) 1.00819(9) 0.0770(3) Uani 1 1 d .
Cu2 Cu 0.55841(6) 0.13327(3) 0.60857(9) 0.0766(3) Uani 1 1 d .
N2 N 0.5412(5) 0.18501(19) 0.6022(9) 0.086(2) Uani 1 1 d .
N3 N 0.5798(5) 0.2026(2) 0.7153(9) 0.101(2) Uani 1 1 d .
N7 N 0.4848(6) 0.2382(3) 0.4684(10) 0.155(4) Uani 1 1 d .
H7A H 0.5116 0.2517 0.5359 0.186 Uiso 1 1 calc R
H7B H 0.4528 0.2469 0.3903 0.186 Uiso 1 1 calc R
N2A N 0.3104(6) 0.06541(18) 0.5188(7) 0.0821(19) Uani 1 1 d .
N3A N 0.3843(6) 0.0478(2) 0.5564(7) 0.093(2) Uani 1 1 d .
N7A N 0.2331(7) 0.0114(3) 0.4976(9) 0.146(3) Uani 1 1 d .
H14A H 0.2753 -0.0021 0.5153 0.176 Uiso 1 1 calc R
H14B H 0.1861 0.0026 0.4814 0.176 Uiso 1 1 calc R
O2 O 0.4282(3) 0.10537(15) 0.5560(5) 0.0763(15) Uani 1 1 d .
O1 O 0.6235(3) 0.14442(16) 0.8017(5) 0.0770(15) Uani 1 1 d .
N1 N 0.4749(4) 0.1439(3) 0.4079(7) 0.090(2) Uani 1 1 d .
C1 C 0.4397(6) 0.1204(3) 0.3079(11) 0.114(3) Uani 1 1 d .
H1 H 0.4484 0.0965 0.3255 0.137 Uiso 1 1 calc R
C2 C 0.3906(8) 0.1327(4) 0.1790(12) 0.135(4) Uani 1 1 d .
H2 H 0.3671 0.1171 0.1107 0.161 Uiso 1 1 calc R
C3 C 0.3773(8) 0.1687(5) 0.1541(12) 0.137(5) Uani 1 1 d .
H3 H 0.3439 0.1771 0.0686 0.164 Uiso 1 1 calc R
C4 C 0.4134(6) 0.1917(3) 0.2559(11) 0.118(4) Uani 1 1 d .
H4 H 0.4052 0.2157 0.2389 0.141 Uiso 1 1 calc R
C5 C 0.4619(6) 0.1797(4) 0.3836(10) 0.088(3) Uani 1 1 d .
C6 C 0.4941(7) 0.1984(3) 0.4875(13) 0.093(3) Uani 1 1 d .
C7 C 0.6211(6) 0.1769(3) 0.8134(9) 0.081(2) Uani 1 1 d .
N4 N 0.7050(5) 0.16547(19) 1.0383(8) 0.0793(19) Uani 1 1 d .
C8 C 0.6639(6) 0.1913(3) 0.9419(9) 0.081(2) Uani 1 1 d .
C9 C 0.6753(7) 0.2230(3) 0.9999(13) 0.110(3) Uani 1 1 d .
H9 H 0.6541 0.2447 0.9573 0.132 Uiso 1 1 calc R
C10 C 0.7246(8) 0.2167(4) 1.1347(14) 0.111(4) Uani 1 1 d .
N5 N 0.7420(5) 0.1811(3) 1.1549(9) 0.094(2) Uani 1 1 d .
C11 C 0.7445(7) 0.2444(3) 1.2136(11) 0.141(4) Uani 1 1 d .
H11A H 0.7784 0.2361 1.3021 0.212 Uiso 1 1 calc R
H11B H 0.6864 0.2552 1.1755 0.212 Uiso 1 1 calc R
H11C H 0.7826 0.2612 1.2183 0.212 Uiso 1 1 calc R
N6 N 0.7742(5) 0.1248(3) 1.2284(8) 0.095(2) Uani 1 1 d .
C12 C 0.7854(6) 0.1588(4) 1.2636(10) 0.100(3) Uani 1 1 d .
C13 C 0.8324(7) 0.1694(4) 1.3927(12) 0.124(4) Uani 1 1 d .
H13 H 0.8390 0.1930 1.4141 0.148 Uiso 1 1 calc R
C14 C 0.8688(10) 0.1439(5) 1.4879(15) 0.162(7) Uani 1 1 d .
H14 H 0.9004 0.1505 1.5746 0.195 Uiso 1 1 calc R
C15 C 0.8593(10) 0.1096(5) 1.4578(14) 0.159(6) Uani 1 1 d .
H15 H 0.8837 0.0928 1.5231 0.191 Uiso 1 1 calc R
C16 C 0.8125(6) 0.0995(3) 1.3272(12) 0.129(4) Uani 1 1 d .
H16 H 0.8069 0.0759 1.3066 0.155 Uiso 1 1 calc R
N1A N 0.1815(5) 0.1058(3) 0.4566(6) 0.088(2) Uani 1 1 d .
C1A C 0.1171(8) 0.1294(3) 0.4280(9) 0.110(3) Uani 1 1 d .
H1A H 0.1254 0.1533 0.4265 0.131 Uiso 1 1 calc R
C2A C 0.0382(8) 0.1170(4) 0.4008(11) 0.142(4) Uani 1 1 d .
H2A H -0.0058 0.1325 0.3823 0.170 Uiso 1 1 calc R
C3A C 0.0275(9) 0.0810(5) 0.4022(11) 0.135(5) Uani 1 1 d .
H3A H -0.0244 0.0725 0.3838 0.162 Uiso 1 1 calc R
C4A C 0.0924(8) 0.0582(3) 0.4304(9) 0.117(4) Uani 1 1 d .
H4A H 0.0841 0.0342 0.4309 0.141 Uiso 1 1 calc R
C5A C 0.1702(7) 0.0702(3) 0.4583(8) 0.085(3) Uani 1 1 d .
C6A C 0.2418(9) 0.0515(3) 0.4952(8) 0.088(3) Uani 1 1 d .
C7A C 0.4433(7) 0.0731(3) 0.5742(8) 0.083(2) Uani 1 1 d .
N4A N 0.5836(6) 0.0842(2) 0.6277(6) 0.083(2) Uani 1 1 d .
C8A C 0.5281(7) 0.0590(3) 0.6136(8) 0.078(2) Uani 1 1 d .
C9A C 0.5761(10) 0.0286(3) 0.6479(10) 0.120(4) Uani 1 1 d .
H9A H 0.5550 0.0068 0.6470 0.144 Uiso 1 1 calc R
C10A C 0.6611(9) 0.0342(4) 0.6847(9) 0.111(4) Uani 1 1 d .
N5A N 0.6624(6) 0.0691(3) 0.6684(7) 0.095(2) Uani 1 1 d .
C11A C 0.7229(8) 0.0060(3) 0.7253(10) 0.134(4) Uani 1 1 d .
H11D H 0.7773 0.0146 0.7460 0.201 Uiso 1 1 calc R
H11E H 0.6904 -0.0108 0.6540 0.201 Uiso 1 1 calc R
H11F H 0.7430 -0.0050 0.8033 0.201 Uiso 1 1 calc R
N6A N 0.7062(5) 0.1253(3) 0.6828(7) 0.101(3) Uani 1 1 d .
C12A C 0.7289(7) 0.0911(4) 0.6947(8) 0.101(4) Uani 1 1 d .
C13A C 0.8114(8) 0.0799(4) 0.7312(10) 0.128(4) Uani 1 1 d .
H29 H 0.8249 0.0562 0.7399 0.153 Uiso 1 1 calc R
C14A C 0.8726(13) 0.1044(5) 0.7542(15) 0.165(7) Uani 1 1 d .
H30 H 0.9279 0.0975 0.7789 0.198 Uiso 1 1 calc R
C15A C 0.8504(9) 0.1379(5) 0.7402(12) 0.147(6) Uani 1 1 d .
H31 H 0.8909 0.1543 0.7533 0.176 Uiso 1 1 calc R
C16A C 0.7682(8) 0.1506(3) 0.7063(9) 0.121(4) Uani 1 1 d .
H32 H 0.7560 0.1744 0.7000 0.145 Uiso 1 1 calc R
N100 N 0.4278(8) 0.3045(3) 0.4514(12) 0.132(3) Uani 1 1 d .
O100 O 0.4112(5) 0.2922(2) 0.5230(8) 0.143(3) Uani 1 1 d .
O101 O 0.4872(7) 0.3308(3) 0.4932(9) 0.161(3) Uani 1 1 d .
O102 O 0.3816(6) 0.2897(2) 0.3279(9) 0.144(3) Uani 1 1 d .
N200 N 0.3669(9) 0.2391(3) 0.0282(13) 0.136(3) Uani 1 1 d .
O200 O 0.3433(7) 0.2104(3) -0.0433(10) 0.171(3) Uani 1 1 d .
O201 O 0.4572(8) 0.2465(2) 0.1394(11) 0.178(3) Uani 1 1 d .
O202 O 0.2981(8) 0.2610(3) -0.0083(10) 0.183(4) 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'
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
N4 Cu1 N2A 175.7(3) . 2_656
N4 Cu1 O2 99.2(2) . 2_656
N2A Cu1 O2 77.2(3) 2_656 2_656
N4 Cu1 N1A 105.7(3) . 2_656
N2A Cu1 N1A 78.0(4) 2_656 2_656
O2 Cu1 N1A 154.7(3) 2_656 2_656
N4 Cu1 N6 72.0(4) . .
N2A Cu1 N6 105.5(3) 2_656 .
O2 Cu1 N6 92.2(2) 2_656 .
N1A Cu1 N6 99.2(2) 2_656 .
N4 Cu1 O1 74.0(3) . .
N2A Cu1 O1 108.4(2) 2_656 .
O2 Cu1 O1 91.83(18) 2_656 .
N1A Cu1 O1 91.2(2) 2_656 .
N6 Cu1 O1 145.9(3) . .
N4A Cu2 N2 175.9(3) . .
N4A Cu2 O1 99.1(2) . .
N2 Cu2 O1 77.5(3) . .
N4A Cu2 N1 105.3(3) . .
N2 Cu2 N1 78.3(4) . .
O1 Cu2 N1 155.3(3) . .
N4A Cu2 N6A 71.8(4) . .
N2 Cu2 N6A 105.7(3) . .
O1 Cu2 N6A 90.9(2) . .
N1 Cu2 N6A 100.4(2) . .
N4A Cu2 O2 74.0(3) . .
N2 Cu2 O2 108.3(2) . .
O1 Cu2 O2 92.01(18) . .
N1 Cu2 O2 90.8(2) . .
N6A Cu2 O2 145.7(3) . .
C6 N2 N3 126.1(9) . .
C6 N2 Cu2 113.9(7) . .
N3 N2 Cu2 120.0(6) . .
N2 N3 C7 105.1(7) . .
C6 N7 H7A 120.0 . .
C6 N7 H7B 120.0 . .
H7A N7 H7B 120.0 . .
C6A N2A N3A 124.8(9) . .
C6A N2A Cu1 114.6(7) . 2_656
N3A N2A Cu1 120.5(6) . 2_656
N2A N3A C7A 105.9(7) . .
C6A N7A H14A 120.0 . .
C6A N7A H14B 120.0 . .
H14A N7A H14B 120.0 . .
C7A O2 Cu1 110.0(5) . 2_656
C7A O2 Cu2 109.0(6) . .
Cu1 O2 Cu2 141.0(3) 2_656 .
C7 O1 Cu2 109.2(5) . .
C7 O1 Cu1 109.2(5) . .
Cu2 O1 Cu1 141.6(3) . .
C1 N1 C5 121.4(9) . .
C1 N1 Cu2 127.4(8) . .
C5 N1 Cu2 111.2(6) . .
N1 C1 C2 119.4(11) . .
N1 C1 H1 120.3 . .
C2 C1 H1 120.3 . .
C3 C2 C1 119.4(12) . .
C3 C2 H2 120.3 . .
C1 C2 H2 120.3 . .
C4 C3 C2 120.1(12) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.7(12) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C6 C5 N1 113.6(9) . .
C6 C5 C4 127.4(14) . .
N1 C5 C4 118.9(12) . .
N2 C6 C5 122.5(10) . .
N2 C6 N7 120.8(11) . .
C5 C6 N7 116.1(11) . .
O1 C7 N3 128.1(9) . .
O1 C7 C8 119.5(9) . .
N3 C7 C8 112.4(10) . .
N5 N4 C8 107.9(8) . .
N5 N4 Cu1 126.4(8) . .
C8 N4 Cu1 125.4(6) . .
N4 C8 C9 108.0(8) . .
N4 C8 C7 111.7(9) . .
C9 C8 C7 140.3(12) . .
C8 C9 C10 108.1(10) . .
C8 C9 H9 125.9 . .
C10 C9 H9 125.9 . .
C11 C10 N5 134.7(14) . .
C11 C10 C9 119.0(14) . .
N5 C10 C9 106.3(10) . .
N4 N5 C10 109.7(9) . .
N4 N5 C12 116.0(10) . .
C10 N5 C12 134.3(10) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C12 N6 C16 117.8(10) . .
C12 N6 Cu1 113.5(7) . .
C16 N6 Cu1 128.5(9) . .
N6 C12 C13 122.8(13) . .
N6 C12 N5 111.8(9) . .
C13 C12 N5 125.4(14) . .
C14 C13 C12 118.1(14) . .
C14 C13 H13 120.9 . .
C12 C13 H13 120.9 . .
C15 C14 C13 121.4(16) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 119.7(16) . .
C14 C15 H15 120.1 . .
C16 C15 H15 120.1 . .
N6 C16 C15 120.2(13) . .
N6 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C1A N1A C5A 121.3(9) . .
C1A N1A Cu1 127.1(8) . 2_656
C5A N1A Cu1 111.5(6) . 2_656
N1A C1A C2A 119.2(11) . .
N1A C1A H1A 120.4 . .
C2A C1A H1A 120.4 . .
C3A C2A C1A 118.8(12) . .
C3A C2A H2A 120.6 . .
C1A C2A H2A 120.6 . .
C4A C3A C2A 120.8(13) . .
C4A C3A H3A 119.6 . .
C2A C3A H3A 119.6 . .
C3A C4A C5A 120.7(12) . .
C3A C4A H4A 119.6 . .
C5A C4A H4A 119.6 . .
C6A C5A C4A 127.6(13) . .
C6A C5A N1A 113.1(9) . .
C4A C5A N1A 119.2(11) . .
N2A C6A C5A 122.4(10) . .
N2A C6A N7A 121.6(10) . .
C5A C6A N7A 115.9(11) . .
O2 C7A N3A 126.4(8) . .
O2 C7A C8A 119.1(9) . .
N3A C7A C8A 114.5(9) . .
N5A N4A C8A 109.7(8) . .
N5A N4A Cu2 125.7(8) . .
C8A N4A Cu2 124.4(7) . .
C9A C8A N4A 104.8(9) . .
C9A C8A C7A 141.8(12) . .
N4A C8A C7A 113.3(9) . .
C8A C9A C10A 111.5(11) . .
C8A C9A H9A 124.3 . .
C10A C9A H9A 124.3 . .
N5A C10A C9A 104.5(10) . .
N5A C10A C11A 134.5(13) . .
C9A C10A C11A 120.9(15) . .
C10A N5A N4A 109.5(10) . .
C10A N5A C12A 133.0(11) . .
N4A N5A C12A 117.3(10) . .
C10A C11A H11D 109.5 . .
C10A C11A H11E 109.5 . .
H11D C11A H11E 109.5 . .
C10A C11A H11F 109.5 . .
H11D C11A H11F 109.5 . .
H11E C11A H11F 109.5 . .
C12A N6A C16A 118.2(10) . .
C12A N6A Cu2 112.6(7) . .
C16A N6A Cu2 129.0(9) . .
N6A C12A N5A 112.5(9) . .
N6A C12A C13A 122.9(13) . .
N5A C12A C13A 124.7(14) . .
C14A C13A C12A 119.6(14) . .
C14A C13A H29 120.2 . .
C12A C13A H29 120.2 . .
C15A C14A C13A 118.3(17) . .
C15A C14A H30 120.9 . .
C13A C14A H30 120.9 . .
C14A C15A C16A 124.0(16) . .
C14A C15A H31 118.0 . .
C16A C15A H31 118.0 . .
N6A C16A C15A 117.0(12) . .
N6A C16A H32 121.5 . .
C15A C16A H32 121.5 . .
O101 N100 O100 122.8(11) . .
O101 N100 O102 117.3(11) . .
O100 N100 O102 119.8(11) . .
O200 N200 O201 121.7(12) . .
O200 N200 O202 119.8(12) . .
O201 N200 O202 118.4(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.895(7) .
Cu1 N2A 1.983(7) 2_656
Cu1 O2 2.064(5) 2_656
Cu1 N1A 2.086(7) 2_656
Cu1 N6 2.329(8) .
Cu1 O1 2.376(5) .
Cu2 N4A 1.913(7) .
Cu2 N2 1.998(8) .
Cu2 O1 2.070(5) .
Cu2 N1 2.070(7) .
Cu2 N6A 2.348(8) .
Cu2 O2 2.388(5) .
N2 C6 1.270(11) .
N2 N3 1.362(9) .
N3 C7 1.396(10) .
N7 C6 1.532(12) .
N7 H7A 0.8600 .
N7 H7B 0.8600 .
N2A C6A 1.273(11) .
N2A N3A 1.342(9) .
N2A Cu1 1.983(7) 2_656
N3A C7A 1.400(11) .
N7A C6A 1.547(12) .
N7A H14A 0.8600 .
N7A H14B 0.8600 .
O2 C7A 1.254(9) .
O2 Cu1 2.064(5) 2_656
O1 C7 1.256(9) .
N1 C1 1.376(11) .
N1 C5 1.388(11) .
C1 C2 1.402(14) .
C1 H1 0.9300 .
C2 C3 1.398(15) .
C2 H2 0.9300 .
C3 C4 1.376(15) .
C3 H3 0.9300 .
C4 C5 1.388(12) .
C4 H4 0.9300 .
C5 C6 1.318(12) .
C7 C8 1.460(11) .
N4 N5 1.376(9) .
N4 C8 1.385(10) .
C8 C9 1.388(12) .
C9 C10 1.413(14) .
C9 H9 0.9300 .
C10 C11 1.375(13) .
C10 N5 1.382(13) .
N5 C12 1.396(12) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
N6 C12 1.355(12) .
N6 C16 1.399(12) .
C12 C13 1.394(13) .
C13 C14 1.379(17) .
C13 H13 0.9300 .
C14 C15 1.348(18) .
C14 H14 0.9300 .
C15 C16 1.408(16) .
C15 H15 0.9300 .
C16 H16 0.9300 .
N1A C1A 1.378(11) .
N1A C5A 1.382(11) .
N1A Cu1 2.086(7) 2_656
C1A C2A 1.41(3) .
C1A H1A 0.9300 .
C2A C3A 1.392(15) .
C2A H2A 0.9300 .
C3A C4A 1.368(15) .
C3A H3A 0.9300 .
C4A C5A 1.381(12) .
C4A H4A 0.9300 .
C5A C6A 1.330(12) .
C7A C8A 1.460(11) .
N4A N5A 1.361(9) .
N4A C8A 1.370(10) .
C8A C9A 1.359(12) .
C9A C10A 1.39(3) .
C9A H9A 0.9300 .
C10A N5A 1.357(13) .
C10A C11A 1.419(13) .
N5A C12A 1.381(13) .
C11A H11D 0.9600 .
C11A H11E 0.9600 .
C11A H11F 0.9600 .
N6A C12A 1.352(12) .
N6A C16A 1.411(12) .
C12A C13A 1.399(13) .
C13A C14A 1.380(17) .
C13A H29 0.9300 .
C14A C15A 1.326(18) .
C14A H30 0.9300 .
C15A C16A 1.429(15) .
C15A H31 0.9300 .
C16A H32 0.9300 .
N100 O101 1.332(11) .
N100 O100 1.349(11) .
N100 O102 1.390(11) .
N200 O200 1.329(12) .
N200 O201 1.338(13) .
N200 O202 1.359(13) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.012 214 94 ' '
2 0.500 0.500 0.074 214 94 ' '
3 0.500 0.046 0.250 85 80 ' '
4 1.000 0.546 0.250 85 80 ' '
5 0.906 0.203 0.222 9 50 ' '
6 0.406 0.703 0.222 9 50 ' '
7 0.094 0.203 0.278 9 50 ' '
8 0.594 0.703 0.278 9 50 ' '
9 1.000 0.454 0.750 85 80 ' '
10 0.500 0.954 0.750 85 80 ' '
11 0.406 0.297 0.722 9 50 ' '
12 0.906 0.797 0.722 9 50 ' '
13 0.594 0.297 0.778 9 50 ' '
14 0.094 0.797 0.778 9 50 ' '
