#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305344.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_4305344
loop_
_publ_author_name
'Tereza Afrati'
'Catherine Dendrinou-Samara'
'Catherine Raptopoulou'
'Aris Terzis'
'Vassilis Tangoulis'
'Athanassios Tsipis'
'Dimitris P. Kessissoglou'
_publ_section_title
;
Experimental and Theoretical Study of the Antisymmetric Magnetic Behavior
of Copperinverse-9-Metallacrown-3 Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7545
_journal_page_last               7555
_journal_paper_doi               10.1021/ic8003257
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H30 Cl2 Cu3 N6 O13'
_chemical_formula_weight         1016.18
_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                 115.67(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.57(3)
_cell_length_b                   7.956(6)
_cell_length_c                   29.53(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      5.5
_cell_volume                     7956(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6373
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         6267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0359P)²+46.8347P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                4501
_reflns_number_total             6267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003257-file001_2.cif
_cod_data_source_block           kep222
_cod_database_code               4305344
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 0.14266(2) 0.53805(10) 0.03446(3) 0.0348(2) Uani 1 1 d . . .
Cu2 Cu 0.07601(2) 0.43284(10) 0.06954(3) 0.0337(2) Uani 1 1 d . . .
Cu3 Cu 0.16224(2) 0.49875(10) 0.15144(3) 0.0348(2) Uani 1 1 d . . .
O1 O 0.20617(12) 0.5312(6) 0.13594(14) 0.0419(11) Uani 1 1 d . . .
N1 N 0.16982(14) 0.4969(7) -0.00828(17) 0.0362(12) Uani 1 1 d . . .
N2 N 0.19712(14) 0.5182(6) 0.08722(17) 0.0341(11) Uani 1 1 d . . .
O11 O 0.09170(11) 0.4811(6) -0.01796(15) 0.0409(10) Uani 1 1 d . . .
N11 N 0.02473(14) 0.3126(6) 0.04176(18) 0.0355(12) Uani 1 1 d . . .
N12 N 0.06643(13) 0.4212(7) -0.00131(17) 0.0349(12) Uani 1 1 d . . .
O21 O 0.08134(11) 0.4360(6) 0.13724(15) 0.0415(11) Uani 1 1 d . . .
N21 N 0.19503(14) 0.4491(7) 0.22314(18) 0.0364(12) Uani 1 1 d . . .
N22 N 0.11961(13) 0.4400(6) 0.17039(17) 0.0324(11) Uani 1 1 d . . .
O31 O 0.12270(12) 0.5737(6) 0.08462(16) 0.0340(10) Uani 1 1 d . . .
O41 O 0.16045(15) 0.7824(6) 0.1906(2) 0.0666(15) Uani 1 1 d . . .
OW O 0.1290(3) 0.2298(9) 0.0928(3) 0.077(2) Uani 1 1 d . . .
C1 C 0.1524(2) 0.4757(10) -0.0582(2) 0.0492(18) Uani 1 1 d . . .
C2 C 0.1739(2) 0.4436(11) -0.0844(3) 0.060(2) Uani 1 1 d . . .
C3 C 0.2145(2) 0.4301(10) -0.0591(3) 0.0522(18) Uani 1 1 d . . .
C4 C 0.2320(2) 0.4494(9) -0.0079(2) 0.0413(15) Uani 1 1 d . . .
C5 C 0.20918(17) 0.4827(7) 0.0171(2) 0.0333(13) Uani 1 1 d . . .
C6 C 0.22435(17) 0.4992(8) 0.0726(2) 0.0335(13) Uani 1 1 d . . .
C7 C 0.26709(17) 0.4866(8) 0.1072(2) 0.0386(15) Uani 1 1 d . . .
C8 C 0.2950(2) 0.5815(10) 0.0991(3) 0.0478(17) Uani 1 1 d . . .
C9 C 0.3349(2) 0.5664(13) 0.1325(4) 0.063(2) Uani 1 1 d . . .
C10 C 0.3466(2) 0.4609(13) 0.1733(3) 0.070(3) Uani 1 1 d . . .
C11 C 0.3190(3) 0.3691(13) 0.1810(3) 0.061(2) Uani 1 1 d . . .
C12 C 0.2798(2) 0.3803(10) 0.1484(3) 0.0485(17) Uani 1 1 d . . .
C21 C 0.0041(2) 0.2671(9) 0.0669(3) 0.0451(17) Uani 1 1 d . . .
C22 C -0.0315(2) 0.1835(9) 0.0443(3) 0.0483(18) Uani 1 1 d . . .
C23 C -0.04562(19) 0.1440(9) -0.0056(3) 0.0455(17) Uani 1 1 d . . .
C24 C -0.02394(18) 0.1889(9) -0.0320(3) 0.0398(15) Uani 1 1 d . . .
C25 C 0.01124(16) 0.2750(8) -0.0077(2) 0.0338(13) Uani 1 1 d . . .
C26 C 0.03684(17) 0.3313(8) -0.0310(2) 0.0363(14) Uani 1 1 d . . .
C27 C 0.03116(18) 0.2781(8) -0.0819(2) 0.0374(14) Uani 1 1 d . . .
C28 C -0.0036(2) 0.3062(10) -0.1251(2) 0.0482(17) Uani 1 1 d . . .
C29 C -0.0069(3) 0.2507(14) -0.1711(3) 0.072(3) Uani 1 1 d . . .
C30 C 0.0239(3) 0.1672(14) -0.1739(3) 0.076(3) Uani 1 1 d . . .
C31 C 0.0583(3) 0.1366(12) -0.1315(3) 0.065(2) Uani 1 1 d . . .
C32 C 0.0615(2) 0.1917(9) -0.0864(3) 0.0454(17) Uani 1 1 d . . .
C41 C 0.23430(19) 0.4521(10) 0.2480(3) 0.0475(17) Uani 1 1 d . . .
C42 C 0.2534(2) 0.4211(12) 0.2980(3) 0.058(2) Uani 1 1 d . . .
C43 C 0.2320(2) 0.3828(10) 0.3240(3) 0.0545(19) Uani 1 1 d . . .
C44 C 0.1911(2) 0.3816(9) 0.2992(2) 0.0449(16) Uani 1 1 d . . .
C45 C 0.17314(17) 0.4138(7) 0.2484(2) 0.0328(13) Uani 1 1 d . . .
C46 C 0.12967(17) 0.4149(8) 0.2174(2) 0.0334(13) Uani 1 1 d . . .
C47 C 0.10162(17) 0.3848(8) 0.2398(2) 0.0351(14) Uani 1 1 d . . .
C48 C 0.1002(2) 0.4993(11) 0.2748(3) 0.0498(18) Uani 1 1 d . . .
C49 C 0.0757(2) 0.4704(14) 0.2975(3) 0.068(2) Uani 1 1 d . . .
C50 C 0.0529(3) 0.3286(16) 0.2862(3) 0.079(3) Uani 1 1 d . . .
C51 C 0.0538(3) 0.2199(15) 0.2514(5) 0.079(3) Uani 1 1 d . . .
C52 C 0.0779(2) 0.2454(10) 0.2276(3) 0.0528(18) Uani 1 1 d . . .
Cl1 Cl 0.12742(5) 0.8955(2) 0.17521(6) 0.0432(4) Uani 1 1 d . . .
O42 O 0.14185(18) 1.0605(6) 0.1895(2) 0.0737(16) Uani 1 1 d . . .
O43 O 0.10612(19) 0.8843(8) 0.1219(2) 0.0876(19) Uani 1 1 d . . .
O44 O 0.10332(17) 0.8440(8) 0.1988(2) 0.0808(18) Uani 1 1 d . . .
Cl2 Cl 0.16568(6) 0.9518(2) 0.02086(9) 0.0625(5) Uani 1 1 d . . .
O51 O 0.1401(2) 0.8482(9) 0.0279(4) 0.131(3) Uani 1 1 d . . .
O52 O 0.1526(6) 0.952(3) -0.0301(5) 0.317(11) Uani 1 1 d . . .
O53 O 0.2018(2) 0.8837(12) 0.0332(5) 0.160(4) Uani 1 1 d . . .
O54 O 0.1602(4) 1.1148(10) 0.0261(5) 0.190(5) Uani 1 1 d . . .
H1 H 0.1254(19) 0.466(8) -0.074(2) 0.037(17) Uiso 1 1 d . . .
H2 H 0.161(2) 0.417(9) -0.118(3) 0.06(2) Uiso 1 1 d . . .
H3 H 0.230(2) 0.397(9) -0.076(3) 0.06(2) Uiso 1 1 d . . .
H4 H 0.2565(18) 0.439(7) 0.008(2) 0.026(16) Uiso 1 1 d . . .
H8 H 0.2855(17) 0.657(8) 0.074(2) 0.030(17) Uiso 1 1 d . . .
H9 H 0.349(2) 0.625(9) 0.127(2) 0.04(2) Uiso 1 1 d . . .
H10 H 0.373(3) 0.467(11) 0.196(3) 0.08(3) Uiso 1 1 d . . .
H11 H 0.326(3) 0.290(14) 0.200(4) 0.11(4) Uiso 1 1 d . . .
H12 H 0.2621(17) 0.321(7) 0.153(2) 0.028(17) Uiso 1 1 d . . .
H21 H 0.0142(19) 0.281(8) 0.097(2) 0.036(19) Uiso 1 1 d . . .
H22 H -0.044(2) 0.157(11) 0.066(3) 0.08(3) Uiso 1 1 d . . .
H23 H -0.068(2) 0.080(9) -0.021(2) 0.05(2) Uiso 1 1 d . . .
H24 H -0.032(2) 0.153(10) -0.062(3) 0.07(2) Uiso 1 1 d . . .
H28 H -0.0261(18) 0.374(8) -0.123(2) 0.040(17) Uiso 1 1 d . . .
H29 H -0.030(2) 0.269(10) -0.200(3) 0.07(2) Uiso 1 1 d . . .
H30 H 0.025(2) 0.138(10) -0.201(3) 0.06(2) Uiso 1 1 d . . .
H31 H 0.0792(18) 0.086(8) -0.134(2) 0.039(17) Uiso 1 1 d . . .
H32 H 0.0790(19) 0.179(8) -0.062(2) 0.03(2) Uiso 1 1 d . . .
H41 H 0.2448(18) 0.480(8) 0.228(2) 0.034(17) Uiso 1 1 d . . .
H42 H 0.275(2) 0.434(10) 0.313(3) 0.06(3) Uiso 1 1 d . . .
H43 H 0.2447(19) 0.358(8) 0.360(3) 0.050(19) Uiso 1 1 d . . .
H44 H 0.1780(18) 0.362(8) 0.318(2) 0.038(17) Uiso 1 1 d . . .
H48 H 0.1172(15) 0.575(7) 0.2840(19) 0.013(14) Uiso 1 1 d . . .
H49 H 0.073(2) 0.546(11) 0.321(3) 0.09(3) Uiso 1 1 d . . .
H50 H 0.037(3) 0.312(12) 0.301(3) 0.10(3) Uiso 1 1 d . . .
H51 H 0.042(3) 0.139(15) 0.242(4) 0.12(5) Uiso 1 1 d . . .
H52 H 0.0807(17) 0.169(8) 0.204(2) 0.040(17) Uiso 1 1 d . . .
HO31 H 0.1184(15) 0.657(7) 0.0873(19) 0.005(15) Uiso 1 1 d . . .
HWA H 0.138(2) 0.193(9) 0.076(3) 0.05(2) Uiso 1 1 d . . .
HWB H 0.121(3) 0.175(14) 0.101(4) 0.10(5) 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'
Cu Cu 0.3201 1.2651 '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'
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 O31 93.99(18) . . ?
O11 Cu1 N1 93.24(19) . . ?
O31 Cu1 N1 172.16(19) . . ?
O11 Cu1 N2 161.6(2) . . ?
O31 Cu1 N2 91.16(19) . . ?
N1 Cu1 N2 81.0(2) . . ?
O21 Cu2 O31 94.38(18) . . ?
O21 Cu2 N12 175.44(19) . . ?
O31 Cu2 N12 90.11(19) . . ?
O21 Cu2 N11 94.68(19) . . ?
O31 Cu2 N11 169.1(2) . . ?
N12 Cu2 N11 80.8(2) . . ?
O21 Cu2 OW 90.7(2) . . ?
O31 Cu2 OW 76.9(3) . . ?
N12 Cu2 OW 91.1(2) . . ?
N11 Cu2 OW 109.1(3) . . ?
O1 Cu3 N22 173.4(2) . . ?
O1 Cu3 N21 94.67(19) . . ?
N22 Cu3 N21 81.6(2) . . ?
O1 Cu3 O31 94.22(18) . . ?
N22 Cu3 O31 90.20(19) . . ?
N21 Cu3 O31 168.48(19) . . ?
N2 O1 Cu3 113.9(3) . . ?
C1 N1 C5 119.9(6) . . ?
C1 N1 Cu1 125.9(5) . . ?
C5 N1 Cu1 114.1(4) . . ?
C6 N2 O1 120.4(5) . . ?
C6 N2 Cu1 116.8(4) . . ?
O1 N2 Cu1 122.7(3) . . ?
N12 O11 Cu1 114.0(3) . . ?
C21 N11 C25 120.2(6) . . ?
C21 N11 Cu2 126.5(5) . . ?
C25 N11 Cu2 113.3(4) . . ?
C26 N12 O11 119.3(5) . . ?
C26 N12 Cu2 117.1(4) . . ?
O11 N12 Cu2 123.0(3) . . ?
N22 O21 Cu2 110.8(3) . . ?
C41 N21 C45 119.4(6) . . ?
C41 N21 Cu3 127.9(5) . . ?
C45 N21 Cu3 112.7(4) . . ?
C46 N22 O21 120.2(5) . . ?
C46 N22 Cu3 116.7(4) . . ?
O21 N22 Cu3 123.0(3) . . ?
Cu1 O31 Cu2 110.1(2) . . ?
Cu1 O31 Cu3 110.1(2) . . ?
Cu2 O31 Cu3 105.4(2) . . ?
Cu1 O31 HO31 114(4) . . ?
Cu2 O31 HO31 110(5) . . ?
Cu3 O31 HO31 107(4) . . ?
Cu2 OW HWA 128(6) . . ?
Cu2 OW HWB 96(10) . . ?
HWA OW HWB 114(10) . . ?
N1 C1 C2 121.4(7) . . ?
N1 C1 H1 118(4) . . ?
C2 C1 H1 120(4) . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 119(5) . . ?
C3 C2 H2 121(5) . . ?
C4 C3 C2 118.5(7) . . ?
C4 C3 H3 120(4) . . ?
C2 C3 H3 121(4) . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 119(4) . . ?
C5 C4 H4 121(4) . . ?
N1 C5 C4 120.5(6) . . ?
N1 C5 C6 114.3(5) . . ?
C4 C5 C6 125.2(6) . . ?
N2 C6 C7 123.9(5) . . ?
N2 C6 C5 113.6(5) . . ?
C7 C6 C5 122.4(5) . . ?
C12 C7 C8 118.9(6) . . ?
C12 C7 C6 120.3(6) . . ?
C8 C7 C6 120.9(6) . . ?
C7 C8 C9 119.2(8) . . ?
C7 C8 H8 116(4) . . ?
C9 C8 H8 124(4) . . ?
C10 C9 C8 120.7(8) . . ?
C10 C9 H9 124(5) . . ?
C8 C9 H9 115(5) . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 125(5) . . ?
C9 C10 H10 116(5) . . ?
C10 C11 C12 120.7(9) . . ?
C10 C11 H11 120(8) . . ?
C12 C11 H11 117(8) . . ?
C11 C12 C7 121.0(8) . . ?
C11 C12 H12 121(4) . . ?
C7 C12 H12 118(4) . . ?
N11 C21 C22 122.5(7) . . ?
N11 C21 H21 118(5) . . ?
C22 C21 H21 120(5) . . ?
C23 C22 C21 118.2(7) . . ?
C23 C22 H22 126(5) . . ?
C21 C22 H22 116(5) . . ?
C22 C23 C24 119.7(7) . . ?
C22 C23 H23 120(4) . . ?
C24 C23 H23 120(4) . . ?
C25 C24 C23 119.7(7) . . ?
C25 C24 H24 122(5) . . ?
C23 C24 H24 118(5) . . ?
N11 C25 C24 119.7(6) . . ?
N11 C25 C26 114.8(5) . . ?
C24 C25 C26 125.4(6) . . ?
N12 C26 C25 113.3(5) . . ?
N12 C26 C27 123.2(6) . . ?
C25 C26 C27 123.3(5) . . ?
C32 C27 C28 118.4(6) . . ?
C32 C27 C26 118.3(6) . . ?
C28 C27 C26 123.3(6) . . ?
C29 C28 C27 120.0(7) . . ?
C29 C28 H28 120(3) . . ?
C27 C28 H28 120(3) . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 121(5) . . ?
C28 C29 H29 119(5) . . ?
C29 C30 C31 121.1(8) . . ?
C29 C30 H30 125(5) . . ?
C31 C30 H30 113(5) . . ?
C32 C31 C30 119.0(8) . . ?
C32 C31 H31 121(4) . . ?
C30 C31 H31 120(4) . . ?
C31 C32 C27 121.8(7) . . ?
C31 C32 H32 124(5) . . ?
C27 C32 H32 114(5) . . ?
N21 C41 C42 122.3(7) . . ?
N21 C41 H41 111(4) . . ?
C42 C41 H41 127(4) . . ?
C41 C42 C43 119.3(7) . . ?
C41 C42 H42 125(6) . . ?
C43 C42 H42 115(6) . . ?
C42 C43 C44 119.5(7) . . ?
C42 C43 H43 122(4) . . ?
C44 C43 H43 119(4) . . ?
C45 C44 C43 118.8(6) . . ?
C45 C44 H44 124(4) . . ?
C43 C44 H44 117(4) . . ?
N21 C45 C44 120.7(6) . . ?
N21 C45 C46 115.3(5) . . ?
C44 C45 C46 124.0(6) . . ?
N22 C46 C45 113.3(5) . . ?
N22 C46 C47 124.9(5) . . ?
C45 C46 C47 121.8(5) . . ?
C52 C47 C48 119.8(6) . . ?
C52 C47 C46 121.2(6) . . ?
C48 C47 C46 119.0(6) . . ?
C49 C48 C47 120.0(8) . . ?
C49 C48 H48 123(4) . . ?
C47 C48 H48 117(4) . . ?
C50 C49 C48 120.1(8) . . ?
C50 C49 H49 117(5) . . ?
C48 C49 H49 123(6) . . ?
C51 C50 C49 119.4(8) . . ?
C51 C50 H50 121(7) . . ?
C49 C50 H50 119(6) . . ?
C50 C51 C52 122.0(10) . . ?
C50 C51 H51 129(9) . . ?
C52 C51 H51 109(9) . . ?
C47 C52 C51 118.6(8) . . ?
C47 C52 H52 116(4) . . ?
C51 C52 H52 125(4) . . ?
O42 Cl1 O44 111.4(4) . . ?
O42 Cl1 O43 110.3(4) . . ?
O44 Cl1 O43 110.5(4) . . ?
O42 Cl1 O41 108.7(3) . . ?
O44 Cl1 O41 108.1(4) . . ?
O43 Cl1 O41 107.7(4) . . ?
O54 Cl2 O51 114.8(5) . . ?
O54 Cl2 O53 123.1(7) . . ?
O51 Cl2 O53 114.3(5) . . ?
O54 Cl2 O52 97.2(10) . . ?
O51 Cl2 O52 103.4(10) . . ?
O53 Cl2 O52 97.9(9) . . ?
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 1.923(4) . ?
Cu1 O31 1.949(4) . ?
Cu1 N1 1.964(5) . ?
Cu1 N2 1.969(5) . ?
Cu2 O21 1.921(4) . ?
Cu2 O31 1.964(5) . ?
Cu2 N12 1.966(5) . ?
Cu2 N11 1.982(5) . ?
Cu2 OW 2.421(8) . ?
Cu3 O1 1.912(4) . ?
Cu3 N22 1.968(5) . ?
Cu3 N21 1.974(5) . ?
Cu3 O31 1.979(5) . ?
O1 N2 1.331(6) . ?
N1 C1 1.339(8) . ?
N1 C5 1.342(7) . ?
N2 C6 1.281(7) . ?
O11 N12 1.332(6) . ?
N11 C21 1.335(8) . ?
N11 C25 1.356(7) . ?
N12 C26 1.293(7) . ?
O21 N22 1.344(6) . ?
N21 C41 1.334(8) . ?
N21 C45 1.357(7) . ?
N22 C46 1.287(7) . ?
O31 HO31 0.69(5) . ?
O41 Cl1 1.438(5) . ?
OW HWA 0.77(7) . ?
OW HWB 0.64(10) . ?
C1 C2 1.364(10) . ?
C1 H1 0.92(6) . ?
C2 C3 1.382(10) . ?
C2 H2 0.91(7) . ?
C3 C4 1.371(9) . ?
C3 H3 0.96(7) . ?
C4 C5 1.379(8) . ?
C4 H4 0.84(6) . ?
C5 C6 1.488(8) . ?
C6 C7 1.487(8) . ?
C7 C12 1.384(9) . ?
C7 C8 1.394(9) . ?
C8 C9 1.397(10) . ?
C8 H8 0.90(6) . ?
C9 C10 1.375(13) . ?
C9 H9 0.78(7) . ?
C10 C11 1.366(13) . ?
C10 H10 0.93(9) . ?
C11 C12 1.370(10) . ?
C11 H11 0.82(10) . ?
C12 H12 0.87(6) . ?
C21 C22 1.380(10) . ?
C21 H21 0.80(6) . ?
C22 C23 1.370(10) . ?
C22 H22 0.95(8) . ?
C23 C24 1.396(9) . ?
C23 H23 0.91(7) . ?
C24 C25 1.382(8) . ?
C24 H24 0.86(7) . ?
C25 C26 1.474(8) . ?
C26 C27 1.485(8) . ?
C27 C32 1.384(9) . ?
C27 C28 1.393(9) . ?
C28 C29 1.382(10) . ?
C28 H28 1.02(6) . ?
C29 C30 1.368(13) . ?
C29 H29 0.93(7) . ?
C30 C31 1.375(12) . ?
C30 H30 0.87(7) . ?
C31 C32 1.358(10) . ?
C31 H31 0.92(6) . ?
C32 H32 0.74(6) . ?
C41 C42 1.355(10) . ?
C41 H41 0.86(6) . ?
C42 C43 1.367(11) . ?
C42 H42 0.73(7) . ?
C43 C44 1.388(10) . ?
C43 H43 0.97(7) . ?
C44 C45 1.376(8) . ?
C44 H44 0.89(6) . ?
C45 C46 1.486(8) . ?
C46 C47 1.487(8) . ?
C47 C52 1.368(9) . ?
C47 C48 1.394(9) . ?
C48 C49 1.374(10) . ?
C48 H48 0.83(5) . ?
C49 C50 1.369(14) . ?
C49 H49 0.94(9) . ?
C50 C51 1.354(15) . ?
C50 H50 0.89(9) . ?
C51 C52 1.384(11) . ?
C51 H51 0.76(11) . ?
C52 H52 0.96(6) . ?
Cl1 O42 1.413(5) . ?
Cl1 O44 1.420(6) . ?
Cl1 O43 1.427(6) . ?
Cl2 O54 1.333(8) . ?
Cl2 O51 1.350(6) . ?
Cl2 O53 1.355(8) . ?
Cl2 O52 1.367(14) . ?
