#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:47:24 +0100 (vie 25 de mar de 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006060.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_7006060
loop_
_publ_author_name
'Afrati, Tereza'
'Dendrinou-Samara, Catherine'
'Raptopoulou, Catherine'
'Terzis, Aris'
'Tangoulis, Vassilis'
'Kessissoglou, Dimitris P.'
_publ_section_title
;
 Copper inverse-9-metallacrown-3 compounds showing antisymmetric
 magnetic behaviour.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5156
_journal_page_last               5164
_journal_paper_doi               10.1039/b708767e
_journal_year                    2007
_chemical_formula_sum            'C37 H30 Cl2 Cu3 N6 O8'
_chemical_formula_weight         948.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_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                 101.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.085(5)
_cell_length_b                   30.75(2)
_cell_length_c                   15.438(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11
_cell_measurement_theta_min      5.5
_cell_volume                     3768(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       θ/2θ
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        -1.4
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.881
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         6637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0424P)²+5.7151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                4616
_reflns_number_total             6637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708767e.txt
_cod_data_source_block           kep85
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'moniclinic' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7006060
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 0.51159(10) 0.605222(19) 0.72248(4) 0.0481(2) Uani 1 1 d . . .
Cu2 Cu 0.46699(10) 0.675600(19) 0.57474(4) 0.0479(2) Uani 1 1 d . . .
Cu3 Cu 0.30706(10) 0.58496(2) 0.53431(4) 0.0501(2) Uani 1 1 d . . .
O1 O 0.3099(6) 0.53889(12) 0.6179(2) 0.0613(12) Uani 1 1 d . . .
N1 N 0.6457(6) 0.57198(13) 0.8218(3) 0.0440(11) Uani 1 1 d . . .
N2 N 0.4216(6) 0.54685(13) 0.6917(3) 0.0464(11) Uani 1 1 d . . .
O11 O 0.6117(5) 0.66061(11) 0.7585(2) 0.0513(10) Uani 1 1 d . . .
N11 N 0.5390(6) 0.73554(12) 0.5525(2) 0.0417(10) Uani 1 1 d . . .
N12 N 0.5991(6) 0.68863(13) 0.6915(3) 0.0451(11) Uani 1 1 d . . .
O21 O 0.3320(6) 0.67033(11) 0.4592(2) 0.0572(11) Uani 1 1 d . . .
N21 N 0.2222(6) 0.54786(14) 0.4308(3) 0.0519(12) Uani 1 1 d . . .
N22 N 0.2856(6) 0.62888(14) 0.4411(3) 0.0486(12) Uani 1 1 d . . .
O31 O 0.3343(5) 0.63036(11) 0.6278(2) 0.0468(9) Uani 1 1 d . . .
O41 O 0.3360(8) 0.62238(18) 0.8450(4) 0.0997(18) Uani 1 1 d . . .
C1 C 0.7660(8) 0.5870(2) 0.8843(4) 0.0514(14) Uani 1 1 d . . .
C2 C 0.8406(8) 0.5621(2) 0.9561(4) 0.0546(15) Uani 1 1 d . . .
C3 C 0.7875(8) 0.5204(2) 0.9612(4) 0.0515(14) Uani 1 1 d . . .
C4 C 0.6638(8) 0.50416(19) 0.8958(4) 0.0470(13) Uani 1 1 d . . .
C5 C 0.5924(7) 0.53022(15) 0.8263(3) 0.0411(12) Uani 1 1 d . . .
C6 C 0.4604(7) 0.51676(16) 0.7507(3) 0.0420(12) Uani 1 1 d . . .
C7 C 0.3853(7) 0.47280(15) 0.7438(3) 0.0427(12) Uani 1 1 d . . .
C8 C 0.3682(8) 0.44891(17) 0.6665(4) 0.0484(14) Uani 1 1 d . . .
C9 C 0.2927(10) 0.40867(19) 0.6605(5) 0.0606(17) Uani 1 1 d . . .
C10 C 0.2347(8) 0.39124(18) 0.7311(4) 0.0569(16) Uani 1 1 d . . .
C11 C 0.2519(9) 0.41461(18) 0.8077(4) 0.0575(16) Uani 1 1 d . . .
C12 C 0.3259(8) 0.45482(17) 0.8150(4) 0.0478(14) Uani 1 1 d . . .
C21 C 0.5022(8) 0.75783(17) 0.4770(3) 0.0494(14) Uani 1 1 d . . .
C22 C 0.5687(9) 0.79806(18) 0.4667(4) 0.0567(17) Uani 1 1 d . . .
C23 C 0.6794(10) 0.81530(18) 0.5352(4) 0.0633(19) Uani 1 1 d . . .
C24 C 0.7184(9) 0.79326(18) 0.6145(4) 0.0530(16) Uani 1 1 d . . .
C25 C 0.6433(7) 0.75297(15) 0.6221(3) 0.0397(12) Uani 1 1 d . . .
C26 C 0.6718(7) 0.72615(16) 0.7027(3) 0.0424(12) Uani 1 1 d . . .
C27 C 0.7701(7) 0.74086(15) 0.7885(3) 0.0422(12) Uani 1 1 d . . .
C28 C 0.9029(9) 0.7164(2) 0.8321(4) 0.0532(15) Uani 1 1 d . . .
C29 C 0.9919(10) 0.7287(2) 0.9134(4) 0.068(2) Uani 1 1 d . . .
C30 C 0.9472(11) 0.7657(2) 0.9531(4) 0.070(2) Uani 1 1 d . . .
C31 C 0.8187(10) 0.7909(2) 0.9118(4) 0.0624(18) Uani 1 1 d . . .
C32 C 0.7274(9) 0.77857(17) 0.8285(4) 0.0504(14) Uani 1 1 d . . .
C41 C 0.1813(10) 0.5057(2) 0.4314(5) 0.0654(19) Uani 1 1 d . . .
C42 C 0.1118(9) 0.4836(2) 0.3556(5) 0.0675(19) Uani 1 1 d . . .
C43 C 0.0822(9) 0.5050(2) 0.2778(5) 0.0639(18) Uani 1 1 d . . .
C44 C 0.1252(8) 0.5487(2) 0.2758(4) 0.0539(15) Uani 1 1 d . . .
C45 C 0.1935(7) 0.56951(17) 0.3526(3) 0.0454(13) Uani 1 1 d . . .
C46 C 0.2413(7) 0.61629(17) 0.3606(3) 0.0461(13) Uani 1 1 d . . .
C47 C 0.2410(7) 0.64497(17) 0.2830(3) 0.0439(12) Uani 1 1 d . . .
C48 C 0.1718(9) 0.6862(2) 0.2811(4) 0.0527(15) Uani 1 1 d . . .
C49 C 0.1772(10) 0.7137(2) 0.2114(5) 0.0670(19) Uani 1 1 d . . .
C50 C 0.2483(10) 0.6996(3) 0.1415(4) 0.076(2) Uani 1 1 d . . .
C51 C 0.3160(10) 0.6592(3) 0.1423(4) 0.073(2) Uani 1 1 d . . .
C52 C 0.3132(8) 0.6314(2) 0.2130(4) 0.0579(16) Uani 1 1 d . . .
C61 C 0.1725(11) 0.6447(3) 0.6512(5) 0.087(2) Uani 1 1 d . . .
H61A H 0.1942 0.6671 0.6952 0.113 Uiso 1 1 calc R . .
H61B H 0.1196 0.6204 0.6741 0.113 Uiso 1 1 calc R . .
H61C H 0.0994 0.6557 0.5996 0.113 Uiso 1 1 calc R . .
Cl1 Cl 0.2597(2) 0.59843(5) 0.90458(11) 0.0643(4) Uani 1 1 d . . .
O42 O 0.1872(10) 0.5610(2) 0.8651(6) 0.153(3) Uani 1 1 d . . .
O43 O 0.3975(12) 0.5874(3) 0.9743(5) 0.155(3) Uani 1 1 d . . .
O44 O 0.1447(7) 0.62530(18) 0.9372(4) 0.1023(19) Uani 1 1 d . . .
Cl2 Cl 0.6425(2) 0.60692(5) 0.56515(10) 0.0649(4) Uani 1 1 d . . .
H1 H 0.802(6) 0.6107(17) 0.881(3) 0.036(15) Uiso 1 1 d . . .
H2 H 0.917(7) 0.5718(18) 0.994(4) 0.049(17) Uiso 1 1 d . . .
H3 H 0.834(6) 0.5038(17) 1.008(3) 0.042(14) Uiso 1 1 d . . .
H4 H 0.627(7) 0.4785(19) 0.897(4) 0.053(17) Uiso 1 1 d . . .
H8 H 0.428(7) 0.4595(17) 0.624(4) 0.047(15) Uiso 1 1 d . . .
H9 H 0.288(11) 0.395(3) 0.616(6) 0.11(3) Uiso 1 1 d . . .
H10 H 0.162(8) 0.365(2) 0.725(4) 0.069(19) Uiso 1 1 d . . .
H11 H 0.218(7) 0.4011(19) 0.854(4) 0.058(17) Uiso 1 1 d . . .
H12 H 0.320(7) 0.4710(19) 0.857(4) 0.053(17) Uiso 1 1 d . . .
H21 H 0.418(6) 0.7465(15) 0.430(3) 0.035(13) Uiso 1 1 d . . .
H22 H 0.533(7) 0.8127(19) 0.422(4) 0.055(17) Uiso 1 1 d . . .
H23 H 0.731(7) 0.8418(19) 0.533(4) 0.050(15) Uiso 1 1 d . . .
H24 H 0.790(8) 0.802(2) 0.654(4) 0.06(2) Uiso 1 1 d . . .
H28 H 0.925(7) 0.6964(18) 0.806(3) 0.037(16) Uiso 1 1 d . . .
H29 H 1.077(8) 0.715(2) 0.938(4) 0.06(2) Uiso 1 1 d . . .
H30 H 1.022(9) 0.773(2) 1.004(5) 0.09(2) Uiso 1 1 d . . .
H31 H 0.752(8) 0.815(2) 0.931(4) 0.07(2) Uiso 1 1 d . . .
H32 H 0.626(6) 0.7929(16) 0.803(3) 0.036(14) Uiso 1 1 d . . .
H41 H 0.195(8) 0.493(2) 0.479(4) 0.07(2) Uiso 1 1 d . . .
H42 H 0.082(7) 0.4554(19) 0.366(4) 0.048(16) Uiso 1 1 d . . .
H43 H 0.027(9) 0.494(3) 0.232(5) 0.09(3) Uiso 1 1 d . . .
H44 H 0.091(8) 0.562(2) 0.228(4) 0.07(2) Uiso 1 1 d . . .
H48 H 0.119(8) 0.691(2) 0.321(4) 0.06(2) Uiso 1 1 d . . .
H49 H 0.127(8) 0.738(2) 0.207(4) 0.053(18) Uiso 1 1 d . . .
H50 H 0.258(9) 0.727(3) 0.101(5) 0.10(3) Uiso 1 1 d . . .
H51 H 0.376(9) 0.648(2) 0.104(5) 0.09(2) Uiso 1 1 d . . .
H52 H 0.366(7) 0.6049(18) 0.214(3) 0.043(15) Uiso 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'
Cl Cl 0.1484 0.1585 '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
O11 Cu1 N2 176.08(17) . . ?
O11 Cu1 N1 95.46(16) . . ?
N2 Cu1 N1 80.70(17) . . ?
O11 Cu1 O31 94.16(15) . . ?
N2 Cu1 O31 89.75(16) . . ?
N1 Cu1 O31 167.16(18) . . ?
O21 Cu2 N12 172.96(16) . . ?
O21 Cu2 N11 92.95(16) . . ?
N12 Cu2 N11 80.90(16) . . ?
O21 Cu2 O31 93.86(16) . . ?
N12 Cu2 O31 90.37(16) . . ?
N11 Cu2 O31 154.89(17) . . ?
O21 Cu2 Cl2 95.73(13) . . ?
N12 Cu2 Cl2 90.63(14) . . ?
N11 Cu2 Cl2 124.85(15) . . ?
O31 Cu2 Cl2 78.41(13) . . ?
O1 Cu3 N22 174.18(18) . . ?
O1 Cu3 N21 94.35(18) . . ?
N22 Cu3 N21 80.52(18) . . ?
O1 Cu3 O31 92.55(16) . . ?
N22 Cu3 O31 91.80(16) . . ?
N21 Cu3 O31 164.71(19) . . ?
O1 Cu3 Cl2 100.40(14) . . ?
N22 Cu3 Cl2 84.49(15) . . ?
N21 Cu3 Cl2 117.45(16) . . ?
O31 Cu3 Cl2 74.50(13) . . ?
N2 O1 Cu3 111.1(3) . . ?
C1 N1 C5 119.4(5) . . ?
C1 N1 Cu1 127.1(4) . . ?
C5 N1 Cu1 113.2(3) . . ?
C6 N2 O1 120.2(4) . . ?
C6 N2 Cu1 117.1(3) . . ?
O1 N2 Cu1 122.3(3) . . ?
N12 O11 Cu1 112.5(3) . . ?
C21 N11 C25 119.6(4) . . ?
C21 N11 Cu2 127.2(4) . . ?
C25 N11 Cu2 113.1(3) . . ?
C26 N12 O11 120.4(4) . . ?
C26 N12 Cu2 117.6(3) . . ?
O11 N12 Cu2 122.0(3) . . ?
N22 O21 Cu2 111.2(3) . . ?
C41 N21 C45 118.7(5) . . ?
C41 N21 Cu3 126.9(4) . . ?
C45 N21 Cu3 114.2(3) . . ?
C46 N22 O21 120.1(4) . . ?
C46 N22 Cu3 118.2(4) . . ?
O21 N22 Cu3 121.3(3) . . ?
C61 O31 Cu3 113.8(4) . . ?
C61 O31 Cu1 118.5(3) . . ?
Cu3 O31 Cu1 102.95(17) . . ?
C61 O31 Cu2 117.0(4) . . ?
Cu3 O31 Cu2 100.52(16) . . ?
Cu1 O31 Cu2 101.57(18) . . ?
N1 C1 C2 122.6(6) . . ?
N1 C1 H1 120(4) . . ?
C2 C1 H1 117(4) . . ?
C3 C2 C1 118.2(6) . . ?
C3 C2 H2 120(4) . . ?
C1 C2 H2 122(4) . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 H3 119(3) . . ?
C4 C3 H3 121(3) . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 122(4) . . ?
C5 C4 H4 118(4) . . ?
N1 C5 C4 120.0(5) . . ?
N1 C5 C6 114.2(4) . . ?
C4 C5 C6 125.7(5) . . ?
N2 C6 C7 124.2(5) . . ?
N2 C6 C5 113.3(4) . . ?
C7 C6 C5 122.5(4) . . ?
C8 C7 C12 118.4(5) . . ?
C8 C7 C6 121.3(5) . . ?
C12 C7 C6 120.3(5) . . ?
C9 C8 C7 120.3(6) . . ?
C9 C8 H8 123(3) . . ?
C7 C8 H8 116(3) . . ?
C10 C9 C8 120.8(6) . . ?
C10 C9 H9 120(6) . . ?
C8 C9 H9 119(6) . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 H10 118(4) . . ?
C9 C10 H10 122(4) . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 116(4) . . ?
C12 C11 H11 123(4) . . ?
C11 C12 C7 120.2(5) . . ?
C11 C12 H12 121(4) . . ?
C7 C12 H12 117(4) . . ?
N11 C21 C22 122.5(6) . . ?
N11 C21 H21 119(3) . . ?
C22 C21 H21 119(3) . . ?
C23 C22 C21 118.6(5) . . ?
C23 C22 H22 121(4) . . ?
C21 C22 H22 120(4) . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 124(3) . . ?
C24 C23 H23 116(4) . . ?
C23 C24 C25 118.7(6) . . ?
C23 C24 H24 122(5) . . ?
C25 C24 H24 119(5) . . ?
N11 C25 C24 120.3(5) . . ?
N11 C25 C26 115.2(4) . . ?
C24 C25 C26 124.5(5) . . ?
N12 C26 C25 113.1(4) . . ?
N12 C26 C27 123.2(4) . . ?
C25 C26 C27 123.8(4) . . ?
C28 C27 C32 118.4(5) . . ?
C28 C27 C26 120.4(5) . . ?
C32 C27 C26 121.2(5) . . ?
C29 C28 C27 121.3(6) . . ?
C29 C28 H28 124(4) . . ?
C27 C28 H28 115(4) . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 119(5) . . ?
C28 C29 H29 121(5) . . ?
C31 C30 C29 120.5(6) . . ?
C31 C30 H30 126(5) . . ?
C29 C30 H30 113(5) . . ?
C30 C31 C32 119.9(6) . . ?
C30 C31 H31 134(4) . . ?
C32 C31 H31 105(4) . . ?
C27 C32 C31 120.0(6) . . ?
C27 C32 H32 118(3) . . ?
C31 C32 H32 121(3) . . ?
N21 C41 C42 122.2(7) . . ?
N21 C41 H41 119(5) . . ?
C42 C41 H41 119(5) . . ?
C43 C42 C41 119.3(6) . . ?
C43 C42 H42 128(3) . . ?
C41 C42 H42 113(4) . . ?
C42 C43 C44 119.3(6) . . ?
C42 C43 H43 121(5) . . ?
C44 C43 H43 119(5) . . ?
C45 C44 C43 119.6(6) . . ?
C45 C44 H44 122(5) . . ?
C43 C44 H44 117(5) . . ?
N21 C45 C44 120.9(5) . . ?
N21 C45 C46 113.7(4) . . ?
C44 C45 C46 125.4(5) . . ?
N22 C46 C47 123.9(5) . . ?
N22 C46 C45 113.0(5) . . ?
C47 C46 C45 123.1(4) . . ?
C48 C47 C52 119.2(5) . . ?
C48 C47 C46 119.9(5) . . ?
C52 C47 C46 120.9(5) . . ?
C49 C48 C47 120.4(6) . . ?
C49 C48 H48 124(5) . . ?
C47 C48 H48 115(4) . . ?
C48 C49 C50 119.7(7) . . ?
C48 C49 H49 121(4) . . ?
C50 C49 H49 119(4) . . ?
C51 C50 C49 120.5(7) . . ?
C51 C50 H50 131(4) . . ?
C49 C50 H50 107(4) . . ?
C50 C51 C52 120.1(7) . . ?
C50 C51 H51 127(5) . . ?
C52 C51 H51 112(5) . . ?
C47 C52 C51 120.0(7) . . ?
C47 C52 H52 121(3) . . ?
C51 C52 H52 118(3) . . ?
O31 C61 H61A 109.5 . . ?
O31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
O31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O42 Cl1 O44 113.2(4) . . ?
O42 Cl1 O41 110.4(4) . . ?
O44 Cl1 O41 109.1(4) . . ?
O42 Cl1 O43 109.7(5) . . ?
O44 Cl1 O43 110.0(4) . . ?
O41 Cl1 O43 103.9(5) . . ?
Cu2 Cl2 Cu3 70.94(6) . . ?
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 O11 1.922(4) . ?
Cu1 N2 1.961(4) . ?
Cu1 N1 1.984(4) . ?
Cu1 O31 1.997(4) . ?
Cu2 O21 1.912(4) . ?
Cu2 N12 1.953(4) . ?
Cu2 N11 1.983(4) . ?
Cu2 O31 2.023(4) . ?
Cu2 Cl2 2.564(2) . ?
Cu3 O1 1.914(4) . ?
Cu3 N22 1.957(4) . ?
Cu3 N21 1.977(4) . ?
Cu3 O31 1.990(4) . ?
Cu3 Cl2 2.747(3) . ?
O1 N2 1.334(5) . ?
N1 C1 1.316(7) . ?
N1 C5 1.361(6) . ?
N2 C6 1.295(6) . ?
O11 N12 1.336(5) . ?
N11 C21 1.337(6) . ?
N11 C25 1.344(6) . ?
N12 C26 1.291(6) . ?
O21 N22 1.343(5) . ?
N21 C41 1.339(8) . ?
N21 C45 1.359(7) . ?
N22 C46 1.286(6) . ?
O31 C61 1.489(9) . ?
O41 Cl1 1.409(5) . ?
C1 C2 1.388(8) . ?
C1 H1 0.79(5) . ?
C2 C3 1.361(9) . ?
C2 H2 0.82(6) . ?
C3 C4 1.373(8) . ?
C3 H3 0.90(5) . ?
C4 C5 1.374(7) . ?
C4 H4 0.84(6) . ?
C5 C6 1.482(7) . ?
C6 C7 1.477(7) . ?
C7 C8 1.386(7) . ?
C7 C12 1.395(7) . ?
C8 C9 1.375(8) . ?
C8 H8 0.95(5) . ?
C9 C10 1.374(9) . ?
C9 H9 0.80(8) . ?
C10 C11 1.368(9) . ?
C10 H10 1.00(6) . ?
C11 C12 1.369(8) . ?
C11 H11 0.91(6) . ?
C12 H12 0.82(6) . ?
C21 C22 1.370(8) . ?
C21 H21 0.96(5) . ?
C22 C23 1.355(9) . ?
C22 H22 0.83(6) . ?
C23 C24 1.383(8) . ?
C23 H23 0.92(6) . ?
C24 C25 1.394(7) . ?
C24 H24 0.80(6) . ?
C25 C26 1.474(6) . ?
C26 C27 1.479(7) . ?
C27 C28 1.376(8) . ?
C27 C32 1.389(7) . ?
C28 C29 1.376(8) . ?
C28 H28 0.77(5) . ?
C29 C30 1.373(10) . ?
C29 H29 0.84(6) . ?
C30 C31 1.354(10) . ?
C30 H30 0.92(8) . ?
C31 C32 1.406(8) . ?
C31 H31 0.98(7) . ?
C32 H32 0.95(5) . ?
C41 C42 1.377(9) . ?
C41 H41 0.82(6) . ?
C42 C43 1.352(10) . ?
C42 H42 0.92(6) . ?
C43 C44 1.389(9) . ?
C43 H43 0.84(7) . ?
C44 C45 1.367(7) . ?
C44 H44 0.85(7) . ?
C45 C46 1.489(7) . ?
C46 C47 1.487(7) . ?
C47 C48 1.383(8) . ?
C47 C52 1.386(8) . ?
C48 C49 1.377(8) . ?
C48 H48 0.83(6) . ?
C49 C50 1.385(11) . ?
C49 H49 0.84(6) . ?
C50 C51 1.357(11) . ?
C50 H50 1.06(8) . ?
C51 C52 1.389(10) . ?
C51 H51 0.90(7) . ?
C52 H52 0.92(5) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
Cl1 O42 1.380(6) . ?
Cl1 O44 1.407(5) . ?
Cl1 O43 1.434(7) . ?
