#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:35:27 +0100 (vie 25 de mar de 2016) $
#$Revision: 179755 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/51/7005192.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_7005192
loop_
_publ_author_name
'Roy, Somnath'
'Mandal, Tarak Nath'
'Barik, Anil Kumar'
'Pal, Sachindranath'
'Butcher, Ray J.'
'El Fallah, Mohamed Salah'
'Tercero, Javier'
'Kar, Susanta Kumar'
_publ_section_title
;
 An orthogonal ferromagnetically coupled tetracopper(II) 2 x 2
 homoleptic grid supported by micro-O4 bridges and its DFT study.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1229
_journal_page_last               1234
_journal_paper_doi               10.1039/b617587b
_journal_year                    2007
_chemical_formula_sum            'C44 H52 Cu4 N28 O20'
_chemical_formula_weight         1547.30
_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                 114.1550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.632(2)
_cell_length_b                   14.6528(15)
_cell_length_c                   18.8956(19)
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.27
_cell_volume                     5970.2(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26349
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  0.8284
_exptl_absorpt_correction_T_min  0.4105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            translucent
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.467
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6182
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0456
_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)+(0.0417P)²+35.9999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                5481
_reflns_number_total             6182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617587b.txt
_cod_data_source_block           sksr3m
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5970.1(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7005192
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.121095(18) 0.16637(3) 0.27953(2) 0.02121(11) Uani 1 1 d . . .
Cu2 Cu -0.031510(18) 0.26934(3) 0.09616(2) 0.02006(11) Uani 1 1 d . . .
O1A O 0.04548(10) 0.16701(15) 0.18247(13) 0.0222(5) Uani 1 1 d . . .
O1B O -0.08685(10) 0.26856(15) 0.15160(13) 0.0222(5) Uani 1 1 d . . .
O1W O 0.25294(18) 0.1780(2) 0.19187(19) 0.0556(9) Uani 1 1 d D . .
H1W1 H 0.2877(16) 0.176(4) 0.231(2) 0.083 Uiso 1 1 d D . .
H1W2 H 0.261(3) 0.203(4) 0.156(2) 0.083 Uiso 1 1 d D . .
O2W O -0.0504(6) 0.8300(6) 0.3546(6) 0.088(3) Uani 0.50 1 d PD . .
H2W1 H -0.041(8) 0.873(6) 0.330(9) 0.132 Uiso 0.50 1 d PD . .
H2W2 H -0.046(9) 0.782(6) 0.330(9) 0.132 Uiso 0.50 1 d PD . .
O3W O 0.1348(7) 0.6075(9) 0.3507(6) 0.117(5) Uani 0.50 1 d PD . .
H3W1 H 0.153(9) 0.660(7) 0.359(14) 0.176 Uiso 0.50 1 d PD . .
H3W2 H 0.105(7) 0.616(13) 0.365(13) 0.176 Uiso 0.50 1 d PD . .
N1A N 0.19149(13) 0.1192(2) 0.37621(16) 0.0294(7) Uani 1 1 d . . .
N2A N 0.09642(14) 0.04246(19) 0.27662(17) 0.0261(6) Uani 1 1 d . . .
N3A N -0.05266(12) 0.14590(18) 0.05014(16) 0.0215(6) Uani 1 1 d . . .
N4A N 0.11781(18) -0.1016(2) 0.3350(2) 0.0476(10) Uani 1 1 d . . .
H4AB H 0.0864 -0.1274 0.2969 0.057 Uiso 1 1 calc R . .
H4AC H 0.1420 -0.1345 0.3749 0.057 Uiso 1 1 calc R . .
N5A N 0.04715(14) 0.01198(19) 0.20994(17) 0.0255(6) Uani 1 1 d . . .
N6A N -0.09719(13) 0.11661(18) -0.01718(16) 0.0230(6) Uani 1 1 d . . .
H6AA H -0.1219 0.1529 -0.0539 0.028 Uiso 1 1 calc R . .
N1B N 0.02982(13) 0.31543(19) 0.05531(17) 0.0253(6) Uani 1 1 d . . .
N2B N -0.02490(13) 0.39346(18) 0.12874(15) 0.0214(5) Uani 1 1 d . . .
N3B N -0.15346(13) 0.2855(2) 0.23328(16) 0.0259(6) Uani 1 1 d . . .
N4B N 0.02855(15) 0.53193(19) 0.14609(17) 0.0310(7) Uani 1 1 d . . .
H4BB H 0.0088 0.5568 0.1719 0.037 Uiso 1 1 calc R . .
H4BC H 0.0568 0.5634 0.1375 0.037 Uiso 1 1 calc R . .
N5B N -0.06062(13) 0.42281(19) 0.16738(16) 0.0244(6) Uani 1 1 d . . .
N6B N -0.19312(14) 0.3105(2) 0.26496(17) 0.0321(7) Uani 1 1 d . . .
H6BA H -0.2122 0.2723 0.2839 0.039 Uiso 1 1 calc R . .
N1N N -0.13932(12) 0.30665(14) -0.12103(12) 0.0287(6) Uani 1 1 d D . .
O1NA O -0.14569(18) 0.3655(2) -0.17107(16) 0.0567(9) Uani 1 1 d D . .
O2NA O -0.10258(15) 0.32208(19) -0.05299(15) 0.0516(9) Uani 1 1 d D . .
O3NA O -0.16962(12) 0.23454(16) -0.13930(16) 0.0353(6) Uani 1 1 d D . .
N2N N 0.0164(2) 0.7182(3) 0.2613(6) 0.069(4) Uani 0.501(3) 1 d PD . .
O1NB O -0.0235(2) 0.6572(3) 0.2363(4) 0.0507(17) Uani 0.501(3) 1 d PD . .
O2NB O 0.0033(3) 0.7921(3) 0.2831(5) 0.078(3) Uani 0.501(3) 1 d PD . .
O3NB O 0.0711(2) 0.7011(5) 0.2733(8) 0.111(4) Uani 0.501(3) 1 d PD . .
N3N N 0.2500 -0.2500 0.5000 0.0593(17) Uani 0.998(5) 2 d SPD . .
O1NC O 0.2119(3) -0.2382(5) 0.43185(17) 0.064(2) Uani 0.499(3) 1 d PD . .
O2NC O 0.2399(4) -0.2171(8) 0.5543(3) 0.217(12) Uani 0.499(3) 1 d PD . .
O3NC O 0.2967(2) -0.2977(4) 0.5136(4) 0.083(3) Uani 0.499(3) 1 d PD . .
C1A C 0.23994(18) 0.1662(3) 0.4257(2) 0.0394(10) Uani 1 1 d . . .
H1AA H 0.2467 0.2266 0.4126 0.047 Uiso 1 1 calc R . .
C2A C 0.2810(2) 0.1291(4) 0.4961(2) 0.0524(13) Uani 1 1 d . . .
H2AA H 0.3160 0.1629 0.5296 0.063 Uiso 1 1 calc R . .
C3A C 0.2699(2) 0.0434(4) 0.5158(2) 0.0583(16) Uani 1 1 d . . .
H3AA H 0.2963 0.0179 0.5643 0.070 Uiso 1 1 calc R . .
C4A C 0.2199(2) -0.0063(4) 0.4644(2) 0.0490(13) Uani 1 1 d . . .
H4AA H 0.2120 -0.0662 0.4773 0.059 Uiso 1 1 calc R . .
C5A C 0.18175(17) 0.0328(3) 0.3942(2) 0.0336(9) Uani 1 1 d . . .
C6A C 0.12872(18) -0.0131(3) 0.3322(2) 0.0320(8) Uani 1 1 d . . .
C7A C 0.02488(15) 0.0833(2) 0.16578(19) 0.0216(6) Uani 1 1 d . . .
C8A C -0.02648(15) 0.0703(2) 0.09010(19) 0.0208(6) Uani 1 1 d . . .
C9A C -0.05455(16) -0.0073(2) 0.0473(2) 0.0240(7) Uani 1 1 d . . .
H9AA H -0.0449 -0.0691 0.0625 0.029 Uiso 1 1 calc R . .
C10A C -0.09912(16) 0.0244(2) -0.0213(2) 0.0249(7) Uani 1 1 d . . .
C11A C -0.14343(18) -0.0235(3) -0.0920(2) 0.0342(8) Uani 1 1 d . . .
H11A H -0.1845 0.0046 -0.1090 0.051 Uiso 1 1 calc R . .
H11B H -0.1461 -0.0880 -0.0799 0.051 Uiso 1 1 calc R . .
H11C H -0.1288 -0.0187 -0.1334 0.051 Uiso 1 1 calc R . .
C1B C 0.05138(19) 0.2707(3) 0.0103(3) 0.0369(9) Uani 1 1 d . . .
H1BA H 0.0396 0.2088 -0.0022 0.044 Uiso 1 1 calc R . .
C2B C 0.0901(2) 0.3107(3) -0.0189(3) 0.0444(10) Uani 1 1 d . . .
H2BA H 0.1050 0.2771 -0.0508 0.053 Uiso 1 1 calc R . .
C3B C 0.1069(2) 0.4011(3) -0.0005(3) 0.0443(10) Uani 1 1 d . . .
H3BA H 0.1332 0.4307 -0.0202 0.053 Uiso 1 1 calc R . .
C4B C 0.08511(19) 0.4481(3) 0.0468(2) 0.0352(9) Uani 1 1 d . . .
H4BA H 0.0969 0.5098 0.0607 0.042 Uiso 1 1 calc R . .
C5B C 0.04592(15) 0.4039(2) 0.07346(19) 0.0249(7) Uani 1 1 d . . .
C6B C 0.01565(16) 0.4471(2) 0.12008(18) 0.0243(7) Uani 1 1 d . . .
C7B C -0.09069(14) 0.3521(2) 0.17530(18) 0.0213(6) Uani 1 1 d . . .
C8B C -0.13414(16) 0.3622(2) 0.21306(19) 0.0262(7) Uani 1 1 d . . .
C9B C -0.16174(18) 0.4385(3) 0.2310(2) 0.0347(9) Uani 1 1 d . . .
H9BA H -0.1558 0.5011 0.2226 0.042 Uiso 1 1 calc R . .
C10B C -0.19946(18) 0.4022(3) 0.2635(2) 0.0395(10) Uani 1 1 d . . .
C11B C -0.2419(2) 0.4464(4) 0.2940(3) 0.0586(14) Uani 1 1 d . . .
H11D H -0.2829 0.4174 0.2706 0.088 Uiso 1 1 calc R . .
H11E H -0.2459 0.5114 0.2809 0.088 Uiso 1 1 calc R . .
H11F H -0.2250 0.4392 0.3505 0.088 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
_geom_angle_publ_flag
N2A Cu1 N3B 167.86(12) . 2 ?
N2A Cu1 O1A 80.02(11) . . ?
N3B Cu1 O1A 97.59(10) 2 . ?
N2A Cu1 N1A 80.17(13) . . ?
N3B Cu1 N1A 101.38(13) 2 . ?
O1A Cu1 N1A 160.09(12) . . ?
N2A Cu1 O1B 117.16(10) . 2 ?
N3B Cu1 O1B 74.89(10) 2 2 ?
O1A Cu1 O1B 97.28(9) . 2 ?
N1A Cu1 O1B 93.45(10) . 2 ?
N2B Cu2 N3A 170.40(11) . . ?
N2B Cu2 O1B 79.59(10) . . ?
N3A Cu2 O1B 97.13(10) . . ?
N2B Cu2 N1B 80.06(11) . . ?
N3A Cu2 N1B 103.27(11) . . ?
O1B Cu2 N1B 159.56(10) . . ?
N2B Cu2 O1A 115.87(10) . . ?
N3A Cu2 O1A 73.35(10) . . ?
O1B Cu2 O1A 96.75(9) . . ?
N1B Cu2 O1A 90.32(10) . . ?
C7A O1A Cu1 109.0(2) . . ?
C7A O1A Cu2 108.49(19) . . ?
Cu1 O1A Cu2 141.33(11) . . ?
C7B O1B Cu2 109.0(2) . . ?
C7B O1B Cu1 108.56(19) . 2 ?
Cu2 O1B Cu1 138.79(11) . 2 ?
H1W1 O1W H1W2 105(3) . . ?
H2W1 O2W H2W2 101(3) . . ?
H3W1 O3W H3W2 104(3) . . ?
C1A N1A C5A 119.4(3) . . ?
C1A N1A Cu1 127.5(3) . . ?
C5A N1A Cu1 112.6(3) . . ?
C6A N2A N5A 121.8(3) . . ?
C6A N2A Cu1 120.2(3) . . ?
N5A N2A Cu1 117.7(2) . . ?
C8A N3A N6A 105.7(3) . . ?
C8A N3A Cu2 122.1(2) . . ?
N6A N3A Cu2 131.7(2) . . ?
C6A N4A H4AB 120.0 . . ?
C6A N4A H4AC 120.0 . . ?
H4AB N4A H4AC 120.0 . . ?
C7A N5A N2A 106.9(3) . . ?
N3A N6A C10A 111.5(3) . . ?
N3A N6A H6AA 124.2 . . ?
C10A N6A H6AA 124.2 . . ?
C1B N1B C5B 119.5(3) . . ?
C1B N1B Cu2 127.1(2) . . ?
C5B N1B Cu2 113.3(2) . . ?
C6B N2B N5B 121.0(3) . . ?
C6B N2B Cu2 120.2(2) . . ?
N5B N2B Cu2 118.5(2) . . ?
C8B N3B N6B 106.3(3) . . ?
C8B N3B Cu1 121.4(2) . 2 ?
N6B N3B Cu1 132.2(3) . 2 ?
C6B N4B H4BB 120.0 . . ?
C6B N4B H4BC 120.0 . . ?
H4BB N4B H4BC 120.0 . . ?
C7B N5B N2B 107.0(3) . . ?
C10B N6B N3B 110.6(3) . . ?
C10B N6B H6BA 124.7 . . ?
N3B N6B H6BA 124.7 . . ?
O1NA N1N O2NA 118.5(2) . . ?
O1NA N1N O3NA 120.1(2) . . ?
O2NA N1N O3NA 121.4(2) . . ?
N2N N2N O1NB 99.5(6) 2 2 ?
N2N N2N O2NB 80.9(7) 2 . ?
O1NB N2N O2NB 155.3(13) 2 . ?
N2N N2N O1NB 46.0(3) 2 . ?
O1NB N2N O1NB 53.7(6) 2 . ?
O2NB N2N O1NB 119.94(13) . . ?
N2N N2N O3NB 154.3(18) 2 . ?
O1NB N2N O3NB 68.5(6) 2 . ?
O2NB N2N O3NB 119.74(14) . . ?
O1NB N2N O3NB 119.71(13) . . ?
N2N N2N O2NB 67.1(9) 2 2 ?
O1NB N2N O2NB 147.4(13) 2 2 ?
O2NB N2N O2NB 55.3(7) . 2 ?
O1NB N2N O2NB 109.3(8) . 2 ?
O3NB N2N O2NB 110.4(9) . 2 ?
N2N O1NB O1NB 80.3(5) 2 2 ?
N2N O1NB O3NB 68.7(5) 2 2 ?
O1NB O1NB O3NB 144.2(7) 2 2 ?
N2N O1NB N2N 34.5(7) 2 . ?
O1NB O1NB N2N 46.0(3) 2 . ?
O3NB O1NB N2N 100.6(6) 2 . ?
O2NB O2NB N2N 66.2(6) 2 . ?
O2NB O2NB N2N 58.6(5) 2 2 ?
N2N O2NB N2N 32.0(4) . 2 ?
O1NB O3NB N2N 42.8(3) 2 . ?
O3NC N3N O3NC 180.0(7) 7_546 . ?
O3NC N3N O2NC 59.79(10) 7_546 . ?
O3NC N3N O2NC 120.21(10) . . ?
O3NC N3N O2NC 120.21(10) 7_546 7_546 ?
O3NC N3N O2NC 59.79(10) . 7_546 ?
O2NC N3N O2NC 179.995(2) . 7_546 ?
O3NC N3N O1NC 119.88(10) 7_546 7_546 ?
O3NC N3N O1NC 60.12(10) . 7_546 ?
O2NC N3N O1NC 60.15(10) . 7_546 ?
O2NC N3N O1NC 119.85(10) 7_546 7_546 ?
O3NC N3N O1NC 60.12(10) 7_546 . ?
O3NC N3N O1NC 119.88(10) . . ?
O2NC N3N O1NC 119.85(10) . . ?
O2NC N3N O1NC 60.15(10) 7_546 . ?
O1NC N3N O1NC 179.993(1) 7_546 . ?
N3N O1NC O3NC 59.78(8) . 7_546 ?
N3N O1NC O2NC 59.81(8) . 7_546 ?
O3NC O1NC O2NC 119.53(15) 7_546 7_546 ?
O3NC O2NC N3N 60.07(8) 7_546 . ?
O3NC O2NC O1NC 120.04(15) 7_546 7_546 ?
N3N O2NC O1NC 60.04(8) . 7_546 ?
O2NC O3NC N3N 60.14(8) 7_546 . ?
O2NC O3NC O1NC 120.17(15) 7_546 7_546 ?
N3N O3NC O1NC 60.09(8) . 7_546 ?
N1A C1A C2A 121.9(5) . . ?
N1A C1A H1AA 119.0 . . ?
C2A C1A H1AA 119.0 . . ?
C3A C2A C1A 118.8(5) . . ?
C3A C2A H2AA 120.6 . . ?
C1A C2A H2AA 120.6 . . ?
C2A C3A C4A 119.7(4) . . ?
C2A C3A H3AA 120.2 . . ?
C4A C3A H3AA 120.2 . . ?
C5A C4A C3A 119.0(5) . . ?
C5A C4A H4AA 120.5 . . ?
C3A C4A H4AA 120.5 . . ?
N1A C5A C4A 121.0(4) . . ?
N1A C5A C6A 113.7(3) . . ?
C4A C5A C6A 125.3(4) . . ?
N2A C6A N4A 125.7(4) . . ?
N2A C6A C5A 112.4(3) . . ?
N4A C6A C5A 121.8(3) . . ?
N5A C7A O1A 125.6(3) . . ?
N5A C7A C8A 118.6(3) . . ?
O1A C7A C8A 115.8(3) . . ?
N3A C8A C9A 110.3(3) . . ?
N3A C8A C7A 116.8(3) . . ?
C9A C8A C7A 132.9(3) . . ?
C10A C9A C8A 105.7(3) . . ?
C10A C9A H9AA 127.2 . . ?
C8A C9A H9AA 127.2 . . ?
N6A C10A C9A 106.8(3) . . ?
N6A C10A C11A 121.0(3) . . ?
C9A C10A C11A 132.2(3) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
N1B C1B C2B 122.6(4) . . ?
N1B C1B H1BA 118.7 . . ?
C2B C1B H1BA 118.7 . . ?
C1B C2B C3B 118.3(4) . . ?
C1B C2B H2BA 120.8 . . ?
C3B C2B H2BA 120.8 . . ?
C4B C3B C2B 119.6(4) . . ?
C4B C3B H3BA 120.2 . . ?
C2B C3B H3BA 120.2 . . ?
C3B C4B C5B 118.9(4) . . ?
C3B C4B H4BA 120.5 . . ?
C5B C4B H4BA 120.5 . . ?
N1B C5B C4B 121.1(3) . . ?
N1B C5B C6B 113.8(3) . . ?
C4B C5B C6B 125.0(3) . . ?
N2B C6B N4B 126.1(3) . . ?
N2B C6B C5B 112.1(3) . . ?
N4B C6B C5B 121.7(3) . . ?
N5B C7B O1B 125.7(3) . . ?
N5B C7B C8B 119.8(3) . . ?
O1B C7B C8B 114.5(3) . . ?
N3B C8B C9B 110.9(3) . . ?
N3B C8B C7B 116.3(3) . . ?
C9B C8B C7B 132.8(4) . . ?
C10B C9B C8B 104.4(4) . . ?
C10B C9B H9BA 127.8 . . ?
C8B C9B H9BA 127.8 . . ?
N6B C10B C9B 107.8(3) . . ?
N6B C10B C11B 120.6(4) . . ?
C9B C10B C11B 131.6(4) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2A 1.901(3) . ?
Cu1 N3B 1.960(3) 2 ?
Cu1 O1A 1.968(2) . ?
Cu1 N1A 2.024(3) . ?
Cu1 O1B 2.335(2) 2 ?
Cu2 N2B 1.906(3) . ?
Cu2 N3A 1.980(3) . ?
Cu2 O1B 1.982(2) . ?
Cu2 N1B 2.017(3) . ?
Cu2 O1A 2.406(2) . ?
O1A C7A 1.310(4) . ?
O1B C7B 1.320(4) . ?
O1B Cu1 2.335(2) 2 ?
O1W H1W1 0.851(19) . ?
O1W H1W2 0.860(19) . ?
O2W H2W1 0.87(2) . ?
O2W H2W2 0.87(2) . ?
O3W H3W1 0.86(2) . ?
O3W H3W2 0.85(2) . ?
N1A C1A 1.335(5) . ?
N1A C5A 1.354(5) . ?
N2A C6A 1.301(4) . ?
N2A N5A 1.393(4) . ?
N3A C8A 1.341(4) . ?
N3A N6A 1.347(4) . ?
N4A C6A 1.328(5) . ?
N4A H4AB 0.8800 . ?
N4A H4AC 0.8800 . ?
N5A C7A 1.305(4) . ?
N6A C10A 1.353(4) . ?
N6A H6AA 0.8800 . ?
N1B C1B 1.329(5) . ?
N1B C5B 1.356(4) . ?
N2B C6B 1.301(4) . ?
N2B N5B 1.391(4) . ?
N3B C8B 1.327(5) . ?
N3B N6B 1.353(4) . ?
N3B Cu1 1.960(3) 2 ?
N4B C6B 1.325(4) . ?
N4B H4BB 0.8800 . ?
N4B H4BC 0.8800 . ?
N5B C7B 1.299(4) . ?
N6B C10B 1.351(6) . ?
N6B H6BA 0.8800 . ?
N1N O1NA 1.2426(16) . ?
N1N O2NA 1.2426(16) . ?
N1N O3NA 1.2434(16) . ?
N2N N2N 0.715(11) 2 ?
N2N O1NB 0.907(5) 2 ?
N2N O2NB 1.2434(18) . ?
N2N O1NB 1.2438(17) . ?
N2N O3NB 1.2442(17) . ?
N2N O2NB 1.333(11) 2 ?
O1NB N2N 0.907(5) 2 ?
O1NB O1NB 1.017(10) 2 ?
O1NB O3NB 1.243(10) 2 ?
O2NB O2NB 1.197(15) 2 ?
O2NB N2N 1.333(11) 2 ?
O3NB O1NB 1.243(10) 2 ?
N3N O3NC 1.2412(17) 7_546 ?
N3N O3NC 1.2412(17) . ?
N3N O2NC 1.2421(17) . ?
N3N O2NC 1.2422(17) 7_546 ?
N3N O1NC 1.2451(17) 7_546 ?
N3N O1NC 1.2451(17) . ?
O1NC O3NC 1.246(3) 7_546 ?
O1NC O2NC 1.246(3) 7_546 ?
O2NC O3NC 1.238(3) 7_546 ?
O2NC O1NC 1.247(3) 7_546 ?
O3NC O2NC 1.238(3) 7_546 ?
O3NC O1NC 1.245(3) 7_546 ?
C1A C2A 1.396(6) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.364(8) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.389(8) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.388(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.481(6) . ?
C7A C8A 1.461(5) . ?
C8A C9A 1.395(4) . ?
C9A C10A 1.374(5) . ?
C9A H9AA 0.9500 . ?
C10A C11A 1.494(5) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C1B C2B 1.378(6) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.386(6) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.383(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.383(5) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.484(5) . ?
C7B C8B 1.478(5) . ?
C8B C9B 1.404(5) . ?
C9B C10B 1.380(6) . ?
C9B H9BA 0.9500 . ?
C10B C11B 1.494(5) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
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
O1W H1W1 O1NA 0.851(19) 1.97(2) 2.788(5) 161(5) 8_556
O1W H1W1 O3NA 0.851(19) 2.60(5) 3.224(4) 131(5) 8_556
O1W H1W2 O2NC 0.860(19) 1.79(3) 2.555(4) 148(6) 6
O1W H1W2 O1NC 0.860(19) 2.18(2) 3.042(7) 176(5) 4
O2W H2W1 N5A 0.87(2) 2.15(7) 2.947(9) 152(14) 2_565
O2W H2W2 O2NB 0.87(2) 1.73(14) 2.268(12) 117(12) .
O2W H2W2 O3NB 0.87(2) 2.15(9) 2.946(16) 151(17) 2
O3W H3W1 O1NC 0.86(2) 2.13(12) 2.915(18) 153(23) 1_565
O3W H3W1 O2NC 0.86(2) 2.54(17) 3.20(2) 135(21) 7_556
N4A H4AB O2NB 0.88 2.21 2.921(8) 137.5 1_545
N4A H4AB O2NB 0.88 2.36 3.220(9) 167.6 2_545
N4A H4AB O3NB 0.88 2.55 3.144(8) 125.3 1_545
N4A H4AC O1NC 0.88 2.18 2.995(6) 154.3 .
N4A H4AC O3NC 0.88 2.24 3.117(7) 172.3 7_546
N6A H6AA O3NA 0.88 1.95 2.830(4) 173.8 .
N6A H6AA O2NA 0.88 2.52 3.077(4) 121.9 .
N4B H4BB O1NB 0.88 2.19 2.921(7) 140.2 2
N4B H4BB O1NB 0.88 2.23 3.084(7) 162.1 .
N4B H4BC O1NA 0.88 2.19 3.013(5) 154.9 5_565
N6B H6BA O1W 0.88 1.85 2.716(5) 169.1 2
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
_geom_torsion_publ_flag
N2A Cu1 O1A C7A -6.8(2) . . . . ?
N3B Cu1 O1A C7A 161.1(2) 2 . . . ?
N1A Cu1 O1A C7A -1.2(4) . . . . ?
O1B Cu1 O1A C7A -123.2(2) 2 . . . ?
N2A Cu1 O1A Cu2 158.6(2) . . . . ?
N3B Cu1 O1A Cu2 -33.4(2) 2 . . . ?
N1A Cu1 O1A Cu2 164.3(2) . . . . ?
O1B Cu1 O1A Cu2 42.20(19) 2 . . . ?
N2B Cu2 O1A C7A 160.9(2) . . . . ?
N3A Cu2 O1A C7A -16.2(2) . . . . ?
O1B Cu2 O1A C7A 79.2(2) . . . . ?
N1B Cu2 O1A C7A -120.0(2) . . . . ?
N2B Cu2 O1A Cu1 -4.6(2) . . . . ?
N3A Cu2 O1A Cu1 178.3(2) . . . . ?
O1B Cu2 O1A Cu1 -86.27(19) . . . . ?
N1B Cu2 O1A Cu1 74.51(19) . . . . ?
N2B Cu2 O1B C7B 3.3(2) . . . . ?
N3A Cu2 O1B C7B -167.5(2) . . . . ?
N1B Cu2 O1B C7B 9.0(4) . . . . ?
O1A Cu2 O1B C7B 118.49(19) . . . . ?
N2B Cu2 O1B Cu1 -151.43(19) . . . 2 ?
N3A Cu2 O1B Cu1 37.70(18) . . . 2 ?
N1B Cu2 O1B Cu1 -145.8(3) . . . 2 ?
O1A Cu2 O1B Cu1 -36.27(17) . . . 2 ?
N2A Cu1 N1A C1A -179.6(3) . . . . ?
N3B Cu1 N1A C1A 12.6(3) 2 . . . ?
O1A Cu1 N1A C1A 174.7(3) . . . . ?
O1B Cu1 N1A C1A -62.6(3) 2 . . . ?
N2A Cu1 N1A C5A -7.8(2) . . . . ?
N3B Cu1 N1A C5A -175.5(2) 2 . . . ?
O1A Cu1 N1A C5A -13.4(4) . . . . ?
O1B Cu1 N1A C5A 109.2(2) 2 . . . ?
N3B Cu1 N2A C6A 101.4(6) 2 . . . ?
O1A Cu1 N2A C6A -179.0(3) . . . . ?
N1A Cu1 N2A C6A 3.0(3) . . . . ?
O1B Cu1 N2A C6A -85.9(3) 2 . . . ?
N3B Cu1 N2A N5A -72.1(6) 2 . . . ?
O1A Cu1 N2A N5A 7.5(2) . . . . ?
N1A Cu1 N2A N5A -170.5(2) . . . . ?
O1B Cu1 N2A N5A 100.6(2) 2 . . . ?
N2B Cu2 N3A C8A -151.4(6) . . . . ?
O1B Cu2 N3A C8A -82.0(3) . . . . ?
N1B Cu2 N3A C8A 99.2(3) . . . . ?
O1A Cu2 N3A C8A 12.9(2) . . . . ?
N2B Cu2 N3A N6A 19.5(9) . . . . ?
O1B Cu2 N3A N6A 88.9(3) . . . . ?
N1B Cu2 N3A N6A -89.9(3) . . . . ?
O1A Cu2 N3A N6A -176.2(3) . . . . ?
C6A N2A N5A C7A -179.6(3) . . . . ?
Cu1 N2A N5A C7A -6.2(3) . . . . ?
C8A N3A N6A C10A -1.0(4) . . . . ?
Cu2 N3A N6A C10A -173.0(2) . . . . ?
N2B Cu2 N1B C1B -172.7(3) . . . . ?
N3A Cu2 N1B C1B -1.9(3) . . . . ?
O1B Cu2 N1B C1B -178.3(3) . . . . ?
O1A Cu2 N1B C1B 71.1(3) . . . . ?
N2B Cu2 N1B C5B 2.7(2) . . . . ?
N3A Cu2 N1B C5B 173.5(2) . . . . ?
O1B Cu2 N1B C5B -2.9(5) . . . . ?
O1A Cu2 N1B C5B -113.5(2) . . . . ?
N3A Cu2 N2B C6B -117.8(7) . . . . ?
O1B Cu2 N2B C6B 171.4(3) . . . . ?
N1B Cu2 N2B C6B -6.6(2) . . . . ?
O1A Cu2 N2B C6B 78.9(3) . . . . ?
N3A Cu2 N2B N5B 67.4(7) . . . . ?
O1B Cu2 N2B N5B -3.4(2) . . . . ?
N1B Cu2 N2B N5B 178.6(2) . . . . ?
O1A Cu2 N2B N5B -95.9(2) . . . . ?
C6B N2B N5B C7B -172.2(3) . . . . ?
Cu2 N2B N5B C7B 2.5(3) . . . . ?
C8B N3B N6B C10B 1.0(4) . . . . ?
Cu1 N3B N6B C10B 177.3(2) 2 . . . ?
O1NB N2N O1NB N2N -173(3) 2 . . 2 ?
O2NB N2N O1NB N2N 36.0(13) . . . 2 ?
O3NB N2N O1NB N2N -153(3) . . . 2 ?
O2NB N2N O1NB N2N -24.4(15) 2 . . 2 ?
N2N N2N O1NB O1NB 173(3) 2 . . 2 ?
O2NB N2N O1NB O1NB -151.4(16) . . . 2 ?
O3NB N2N O1NB O1NB 19.6(12) . . . 2 ?
O2NB N2N O1NB O1NB 148.3(14) 2 . . 2 ?
N2N N2N O1NB O3NB -22.3(19) 2 . . 2 ?
O1NB N2N O1NB O3NB 165.0(14) 2 . . 2 ?
O2NB N2N O1NB O3NB 13.6(11) . . . 2 ?
O3NB N2N O1NB O3NB -175.4(9) . . . 2 ?
O2NB N2N O1NB O3NB -46.7(9) 2 . . 2 ?
N2N N2N O2NB O2NB -68.4(15) 2 . . 2 ?
O1NB N2N O2NB O2NB -161.3(18) 2 . . 2 ?
O1NB N2N O2NB O2NB -93.7(11) . . . 2 ?
O3NB N2N O2NB O2NB 95.3(13) . . . 2 ?
O1NB N2N O2NB N2N -92.9(16) 2 . . 2 ?
O1NB N2N O2NB N2N -25.3(8) . . . 2 ?
O3NB N2N O2NB N2N 164(2) . . . 2 ?
O2NB N2N O2NB N2N 68.4(15) 2 . . 2 ?
N2N N2N O3NB O1NB -66(2) 2 . . 2 ?
O2NB N2N O3NB O1NB 154.1(16) . . . 2 ?
O1NB N2N O3NB O1NB -16.9(10) . . . 2 ?
O2NB N2N O3NB O1NB -145.1(13) 2 . . 2 ?
O3NC N3N O1NC O3NC 180.000(2) . . . 7_546 ?
O2NC N3N O1NC O3NC 2.9(10) . . . 7_546 ?
O2NC N3N O1NC O3NC -177.1(10) 7_546 . . 7_546 ?
O1NC N3N O1NC O3NC -127.5(8) 7_546 . . 7_546 ?
O3NC N3N O1NC O2NC 177.1(10) 7_546 . . 7_546 ?
O3NC N3N O1NC O2NC -2.9(10) . . . 7_546 ?
O2NC N3N O1NC O2NC 179.995(1) . . . 7_546 ?
O1NC N3N O1NC O2NC 49.5(10) 7_546 . . 7_546 ?
O3NC N3N O2NC O3NC 180.000(4) . . . 7_546 ?
O2NC N3N O2NC O3NC 72(3) 7_546 . . 7_546 ?
O1NC N3N O2NC O3NC 177.0(10) 7_546 . . 7_546 ?
O1NC N3N O2NC O3NC -3.0(10) . . . 7_546 ?
O3NC N3N O2NC O1NC -177.0(10) 7_546 . . 7_546 ?
O3NC N3N O2NC O1NC 3.0(10) . . . 7_546 ?
O2NC N3N O2NC O1NC -105(3) 7_546 . . 7_546 ?
O1NC N3N O2NC O1NC -179.994(4) . . . 7_546 ?
O3NC N3N O3NC O2NC 0(100) 7_546 . . 7_546 ?
O2NC N3N O3NC O2NC -179.995(3) . . . 7_546 ?
O1NC N3N O3NC O2NC -177.0(10) 7_546 . . 7_546 ?
O1NC N3N O3NC O2NC 3.0(10) . . . 7_546 ?
O3NC N3N O3NC O1NC 0(100) 7_546 . . 7_546 ?
O2NC N3N O3NC O1NC -3.0(10) . . . 7_546 ?
O2NC N3N O3NC O1NC 177.0(10) 7_546 . . 7_546 ?
O1NC N3N O3NC O1NC 179.993(2) . . . 7_546 ?
C5A N1A C1A C2A -0.4(5) . . . . ?
Cu1 N1A C1A C2A 171.0(3) . . . . ?
N1A C1A C2A C3A -2.2(6) . . . . ?
C1A C2A C3A C4A 2.6(6) . . . . ?
C2A C3A C4A C5A -0.6(6) . . . . ?
C1A N1A C5A C4A 2.5(5) . . . . ?
Cu1 N1A C5A C4A -170.1(3) . . . . ?
C1A N1A C5A C6A -176.5(3) . . . . ?
Cu1 N1A C5A C6A 10.9(3) . . . . ?
C3A C4A C5A N1A -2.0(5) . . . . ?
C3A C4A C5A C6A 176.9(3) . . . . ?
N5A N2A C6A N4A -3.6(5) . . . . ?
Cu1 N2A C6A N4A -176.9(3) . . . . ?
N5A N2A C6A C5A 175.3(3) . . . . ?
Cu1 N2A C6A C5A 2.1(4) . . . . ?
N1A C5A C6A N2A -8.8(4) . . . . ?
C4A C5A C6A N2A 172.3(3) . . . . ?
N1A C5A C6A N4A 170.2(3) . . . . ?
C4A C5A C6A N4A -8.7(5) . . . . ?
N2A N5A C7A O1A -0.4(4) . . . . ?
N2A N5A C7A C8A 178.0(3) . . . . ?
Cu1 O1A C7A N5A 6.1(4) . . . . ?
Cu2 O1A C7A N5A -164.3(3) . . . . ?
Cu1 O1A C7A C8A -172.3(2) . . . . ?
Cu2 O1A C7A C8A 17.2(3) . . . . ?
N6A N3A C8A C9A 0.3(3) . . . . ?
Cu2 N3A C8A C9A 173.3(2) . . . . ?
N6A N3A C8A C7A 178.7(3) . . . . ?
Cu2 N3A C8A C7A -8.3(4) . . . . ?
N5A C7A C8A N3A 172.7(3) . . . . ?
O1A C7A C8A N3A -8.7(4) . . . . ?
N5A C7A C8A C9A -9.3(5) . . . . ?
O1A C7A C8A C9A 169.2(3) . . . . ?
N3A C8A C9A C10A 0.4(4) . . . . ?
C7A C8A C9A C10A -177.6(3) . . . . ?
N3A N6A C10A C9A 1.2(4) . . . . ?
N3A N6A C10A C11A -177.8(3) . . . . ?
C8A C9A C10A N6A -0.9(4) . . . . ?
C8A C9A C10A C11A 177.9(4) . . . . ?
C5B N1B C1B C2B 0.3(6) . . . . ?
Cu2 N1B C1B C2B 175.4(3) . . . . ?
N1B C1B C2B C3B -0.2(7) . . . . ?
C1B C2B C3B C4B 0.7(7) . . . . ?
C2B C3B C4B C5B -1.3(6) . . . . ?
C1B N1B C5B C4B -0.9(5) . . . . ?
Cu2 N1B C5B C4B -176.7(3) . . . . ?
C1B N1B C5B C6B 176.5(3) . . . . ?
Cu2 N1B C5B C6B 0.7(4) . . . . ?
C3B C4B C5B N1B 1.4(6) . . . . ?
C3B C4B C5B C6B -175.7(4) . . . . ?
N5B N2B C6B N4B 0.9(5) . . . . ?
Cu2 N2B C6B N4B -173.8(3) . . . . ?
N5B N2B C6B C5B -176.8(3) . . . . ?
Cu2 N2B C6B C5B 8.5(4) . . . . ?
N1B C5B C6B N2B -5.7(4) . . . . ?
C4B C5B C6B N2B 171.6(3) . . . . ?
N1B C5B C6B N4B 176.6(3) . . . . ?
C4B C5B C6B N4B -6.1(5) . . . . ?
N2B N5B C7B O1B 0.8(4) . . . . ?
N2B N5B C7B C8B -178.6(3) . . . . ?
Cu2 O1B C7B N5B -3.4(4) . . . . ?
Cu1 O1B C7B N5B 159.4(3) 2 . . . ?
Cu2 O1B C7B C8B 176.0(2) . . . . ?
Cu1 O1B C7B C8B -21.2(3) 2 . . . ?
N6B N3B C8B C9B -0.5(4) . . . . ?
Cu1 N3B C8B C9B -177.3(2) 2 . . . ?
N6B N3B C8B C7B -178.9(3) . . . . ?
Cu1 N3B C8B C7B 4.4(4) 2 . . . ?
N5B C7B C8B N3B -166.8(3) . . . . ?
O1B C7B C8B N3B 13.8(4) . . . . ?
N5B C7B C8B C9B 15.3(5) . . . . ?
O1B C7B C8B C9B -164.2(3) . . . . ?
N3B C8B C9B C10B -0.1(4) . . . . ?
C7B C8B C9B C10B 177.9(3) . . . . ?
N3B N6B C10B C9B -1.1(4) . . . . ?
N3B N6B C10B C11B 178.8(3) . . . . ?
C8B C9B C10B N6B 0.7(4) . . . . ?
C8B C9B C10B C11B -179.2(4) . . . . ?
