#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:47:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179764 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006061.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_7006061
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            'C38 H36 Cl2 Cu3 N6 O14'
_chemical_formula_weight         1062.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.59(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.264(8)
_cell_length_b                   15.696(11)
_cell_length_c                   17.250(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      27
_cell_measurement_theta_min      11
_cell_volume                     4374(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5114
_diffrn_reflns_theta_full        52.50
_diffrn_reflns_theta_max         52.50
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        -2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.976
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         4879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1565P)²+9.3464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2149
_refine_ls_wR_factor_ref         0.2385
_reflns_number_gt                3734
_reflns_number_total             4879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708767e.txt
_cod_data_source_block           kep107
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7006061
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -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 0.18044(8) 0.22073(7) 0.50982(8) 0.0657(5) Uani 1 1 d . . .
Cu2 Cu 0.34964(7) 0.14354(7) 0.59770(7) 0.0620(5) Uani 1 1 d . . .
Cu3 Cu 0.31330(8) 0.34637(8) 0.60138(7) 0.0678(5) Uani 1 1 d . . .
O1 O 0.2770(4) 0.0644(3) 0.5347(3) 0.0657(15) Uani 1 1 d . . .
N1 N 0.0908(4) 0.1885(5) 0.4302(4) 0.0648(19) Uani 1 1 d . . .
N2 N 0.2083(4) 0.1006(4) 0.4991(4) 0.0597(17) Uani 1 1 d . . .
O11 O 0.4160(4) 0.3089(4) 0.6546(3) 0.0736(17) Uani 1 1 d . . .
N11 N 0.4493(5) 0.0708(4) 0.6046(4) 0.0645(19) Uani 1 1 d . . .
N12 N 0.4352(5) 0.2293(4) 0.6373(4) 0.0659(19) Uani 1 1 d . . .
O21 O 0.1547(4) 0.3395(4) 0.5023(4) 0.0728(17) Uani 1 1 d . . .
N21 N 0.3438(5) 0.4673(5) 0.6014(4) 0.072(2) Uani 1 1 d . . .
N22 N 0.2165(4) 0.3899(5) 0.5344(4) 0.0673(19) Uani 1 1 d . . .
O31 O 0.2653(3) 0.2325(3) 0.5987(3) 0.0623(14) Uani 1 1 d . . .
OM1 O 0.3039(6) 0.0806(6) 0.7087(5) 0.118(3) Uani 1 1 d . . .
OM2 O 0.0906(8) 0.2062(9) 0.6164(8) 0.169(4) Uani 1 1 d . . .
O41 O 0.2235(16) 0.3627(11) 0.7178(10) 0.306(13) Uani 1 1 d . . .
O51 O 0.3182(7) 0.2309(7) 0.4419(6) 0.147(4) Uani 1 1 d . . .
C1 C 0.0283(6) 0.2394(6) 0.3991(6) 0.076(3) Uani 1 1 d . . .
H1 H 0.0308 0.2973 0.4104 0.099 Uiso 1 1 calc R . .
C3 C -0.0428(7) 0.1225(8) 0.3368(7) 0.097(3) Uani 1 1 d . . .
H3 H -0.0893 0.0998 0.3076 0.126 Uiso 1 1 calc R . .
C2 C -0.0381(7) 0.2091(7) 0.3521(7) 0.097(3) Uani 1 1 d . . .
H2 H -0.0795 0.2458 0.3307 0.126 Uiso 1 1 calc R . .
C4 C 0.0220(6) 0.0697(7) 0.3652(6) 0.083(3) Uani 1 1 d . . .
H4 H 0.0209 0.0120 0.3530 0.107 Uiso 1 1 calc R . .
C5 C 0.0894(5) 0.1046(5) 0.4126(5) 0.064(2) Uani 1 1 d . . .
C6 C 0.1608(5) 0.0567(5) 0.4494(5) 0.059(2) Uani 1 1 d . . .
C7 C 0.1726(5) -0.0346(5) 0.4308(5) 0.062(2) Uani 1 1 d . . .
C8 C 0.1683(6) -0.0629(6) 0.3545(5) 0.073(2) Uani 1 1 d . . .
H8 H 0.1586 -0.0237 0.3140 0.095 Uiso 1 1 calc R . .
C9 C 0.1781(7) -0.1487(7) 0.3369(7) 0.090(3) Uani 1 1 d . . .
H9 H 0.1754 -0.1664 0.2852 0.117 Uiso 1 1 calc R . .
C10 C 0.1916(8) -0.2065(7) 0.3963(7) 0.104(4) Uani 1 1 d . . .
H10 H 0.1993 -0.2638 0.3852 0.135 Uiso 1 1 calc R . .
C11 C 0.1939(9) -0.1795(7) 0.4730(7) 0.108(4) Uani 1 1 d . . .
H11 H 0.2017 -0.2192 0.5133 0.140 Uiso 1 1 calc R . .
C12 C 0.1846(7) -0.0944(6) 0.4904(6) 0.084(3) Uani 1 1 d . . .
H12 H 0.1864 -0.0771 0.5421 0.109 Uiso 1 1 calc R . .
C21 C 0.4502(6) -0.0124(6) 0.5894(5) 0.071(2) Uani 1 1 d . . .
H21 H 0.4004 -0.0406 0.5754 0.092 Uiso 1 1 calc R . .
C22 C 0.5239(7) -0.0577(6) 0.5940(5) 0.079(3) Uani 1 1 d . . .
H22 H 0.5235 -0.1165 0.5872 0.103 Uiso 1 1 calc R . .
C23 C 0.5978(7) -0.0141(7) 0.6088(6) 0.086(3) Uani 1 1 d . . .
H23 H 0.6479 -0.0425 0.6083 0.112 Uiso 1 1 calc R . .
C24 C 0.5965(6) 0.0743(7) 0.6249(5) 0.077(3) Uani 1 1 d . . .
H24 H 0.6456 0.1047 0.6361 0.100 Uiso 1 1 calc R . .
C25 C 0.5214(5) 0.1142(6) 0.6237(5) 0.061(2) Uani 1 1 d . . .
C26 C 0.5116(5) 0.2050(6) 0.6436(5) 0.064(2) Uani 1 1 d . . .
C27 C 0.5805(6) 0.2636(7) 0.6664(6) 0.077(3) Uani 1 1 d . . .
C28 C 0.6366(6) 0.2492(8) 0.7328(6) 0.092(3) Uani 1 1 d . . .
H28 H 0.6339 0.1995 0.7617 0.119 Uiso 1 1 calc R . .
C29 C 0.6967(8) 0.3103(10) 0.7549(8) 0.106(4) Uani 1 1 d . . .
H29 H 0.7337 0.3021 0.7995 0.138 Uiso 1 1 calc R . .
C30 C 0.7012(9) 0.3817(12) 0.7115(10) 0.128(6) Uani 1 1 d . . .
H30 H 0.7425 0.4213 0.7267 0.167 Uiso 1 1 calc R . .
C31 C 0.6489(8) 0.3974(8) 0.6481(8) 0.102(4) Uani 1 1 d . . .
H31 H 0.6535 0.4475 0.6200 0.132 Uiso 1 1 calc R . .
C32 C 0.5869(7) 0.3382(7) 0.6237(6) 0.087(3) Uani 1 1 d . . .
H32 H 0.5502 0.3486 0.5794 0.113 Uiso 1 1 calc R . .
C41 C 0.4122(7) 0.5028(7) 0.6349(6) 0.091(3) Uani 1 1 d . . .
H41 H 0.4514 0.4685 0.6633 0.119 Uiso 1 1 calc R . .
C42 C 0.4282(8) 0.5895(8) 0.6297(8) 0.103(4) Uani 1 1 d . . .
H42 H 0.4760 0.6137 0.6553 0.134 Uiso 1 1 calc R . .
C43 C 0.3714(9) 0.6374(7) 0.5857(7) 0.096(3) Uani 1 1 d . . .
H43 H 0.3804 0.6955 0.5804 0.125 Uiso 1 1 calc R . .
C44 C 0.3019(7) 0.6020(6) 0.5494(6) 0.088(3) Uani 1 1 d . . .
H44 H 0.2637 0.6355 0.5188 0.114 Uiso 1 1 calc R . .
C45 C 0.2875(6) 0.5173(5) 0.5576(5) 0.070(2) Uani 1 1 d . . .
C46 C 0.2140(6) 0.4706(5) 0.5200(5) 0.064(2) Uani 1 1 d . . .
C47 C 0.1500(6) 0.5093(5) 0.4647(6) 0.072(2) Uani 1 1 d . . .
C48 C 0.0953(9) 0.5689(8) 0.4868(7) 0.120(5) Uani 1 1 d . . .
H48 H 0.0986 0.5854 0.5388 0.156 Uiso 1 1 calc R . .
C49 C 0.0361(9) 0.6044(9) 0.4338(9) 0.129(5) Uani 1 1 d . . .
H49 H -0.0011 0.6440 0.4498 0.168 Uiso 1 1 calc R . .
C50 C 0.0321(9) 0.5811(9) 0.3567(9) 0.119(4) Uani 1 1 d . . .
H50 H -0.0059 0.6072 0.3198 0.154 Uiso 1 1 calc R . .
C51 C 0.0805(9) 0.5234(10) 0.3354(7) 0.125(5) Uani 1 1 d . . .
H51 H 0.0740 0.5057 0.2836 0.162 Uiso 1 1 calc R . .
C52 C 0.1423(8) 0.4862(8) 0.3868(6) 0.102(4) Uani 1 1 d . . .
H52 H 0.1781 0.4463 0.3690 0.132 Uiso 1 1 calc R . .
CM1 C 0.3449(12) 0.0796(10) 0.7811(9) 0.155(7) Uani 1 1 d . . .
HM1A H 0.4022 0.0669 0.7782 0.201 Uiso 1 1 calc R . .
HM1B H 0.3215 0.0369 0.8118 0.201 Uiso 1 1 calc R . .
HM1C H 0.3403 0.1344 0.8050 0.201 Uiso 1 1 calc R . .
CM2 C 0.067(2) 0.1402(16) 0.6445(17) 0.30(2) Uani 1 1 d . . .
HM2A H 0.1123 0.1123 0.6743 0.396 Uiso 1 1 calc R . .
HM2B H 0.0434 0.1031 0.6034 0.396 Uiso 1 1 calc R . .
HM2C H 0.0250 0.1534 0.6780 0.396 Uiso 1 1 calc R . .
Cl1 Cl 0.20787(18) 0.33615(19) 0.78228(16) 0.0901(8) Uani 1 1 d . . .
O42 O 0.2508(9) 0.2650(10) 0.8027(14) 0.277(11) Uani 1 1 d . . .
O43 O 0.1344(10) 0.3436(14) 0.8012(16) 0.310(13) Uani 1 1 d . . .
O44 O 0.2378(18) 0.396(2) 0.8269(15) 0.43(2) Uani 1 1 d . . .
Cl2 Cl 0.36796(19) 0.29617(18) 0.41516(15) 0.0898(8) Uani 1 1 d . . .
O52 O 0.3981(8) 0.3443(11) 0.4764(7) 0.207(7) Uani 1 1 d . . .
O53 O 0.3163(11) 0.3591(9) 0.3707(8) 0.217(7) Uani 1 1 d . . .
O54 O 0.4132(7) 0.2662(6) 0.3615(6) 0.145(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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O21 Cu1 O31 95.2(2) . . ?
O21 Cu1 N1 93.7(3) . . ?
O31 Cu1 N1 169.1(3) . . ?
O21 Cu1 N2 170.6(3) . . ?
O31 Cu1 N2 90.8(2) . . ?
N1 Cu1 N2 81.1(3) . . ?
O1 Cu2 O31 94.5(2) . . ?
O1 Cu2 N11 96.1(3) . . ?
O31 Cu2 N11 169.2(3) . . ?
O1 Cu2 N12 165.9(3) . . ?
O31 Cu2 N12 88.7(3) . . ?
N11 Cu2 N12 80.5(3) . . ?
O1 Cu2 OM1 87.6(3) . . ?
O31 Cu2 OM1 90.3(3) . . ?
N11 Cu2 OM1 92.4(3) . . ?
N12 Cu2 OM1 106.1(3) . . ?
O11 Cu3 O31 93.1(3) . . ?
O11 Cu3 N21 95.2(3) . . ?
O31 Cu3 N21 171.1(3) . . ?
O11 Cu3 N22 171.8(3) . . ?
O31 Cu3 N22 90.8(3) . . ?
N21 Cu3 N22 81.3(3) . . ?
N2 O1 Cu2 113.9(4) . . ?
C5 N1 C1 119.5(8) . . ?
C5 N1 Cu1 113.8(5) . . ?
C1 N1 Cu1 126.3(6) . . ?
C6 N2 O1 119.0(7) . . ?
C6 N2 Cu1 116.9(5) . . ?
O1 N2 Cu1 123.8(5) . . ?
N12 O11 Cu3 113.5(5) . . ?
C21 N11 C25 120.6(8) . . ?
C21 N11 Cu2 125.6(7) . . ?
C25 N11 Cu2 113.8(5) . . ?
C26 N12 O11 120.5(8) . . ?
C26 N12 Cu2 117.0(6) . . ?
O11 N12 Cu2 122.5(6) . . ?
N22 O21 Cu1 113.4(5) . . ?
C41 N21 C45 118.6(9) . . ?
C41 N21 Cu3 127.6(7) . . ?
C45 N21 Cu3 113.7(6) . . ?
C46 N22 O21 119.5(7) . . ?
C46 N22 Cu3 117.4(6) . . ?
O21 N22 Cu3 123.2(5) . . ?
Cu3 O31 Cu1 110.5(3) . . ?
Cu3 O31 Cu2 112.0(3) . . ?
Cu1 O31 Cu2 111.0(3) . . ?
CM1 OM1 Cu2 126.2(10) . . ?
N1 C1 C2 122.6(9) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C4 C3 C2 119.7(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C1 C2 C3 118.7(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C3 C4 C5 119.0(9) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.3(8) . . ?
N1 C5 C6 114.2(7) . . ?
C4 C5 C6 125.5(8) . . ?
N2 C6 C5 113.6(7) . . ?
N2 C6 C7 125.4(7) . . ?
C5 C6 C7 121.0(8) . . ?
C8 C7 C12 118.3(8) . . ?
C8 C7 C6 121.5(8) . . ?
C12 C7 C6 120.2(8) . . ?
C7 C8 C9 121.6(9) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 119.4(10) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.8(10) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.7(11) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C7 120.2(9) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N11 C21 C22 121.3(10) . . ?
N11 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 118.9(9) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 119.4(10) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 118.5(10) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
N11 C25 C24 121.1(8) . . ?
N11 C25 C26 115.1(7) . . ?
C24 C25 C26 123.7(9) . . ?
N12 C26 C27 122.3(8) . . ?
N12 C26 C25 113.2(8) . . ?
C27 C26 C25 124.5(8) . . ?
C32 C27 C28 119.1(11) . . ?
C32 C27 C26 119.1(9) . . ?
C28 C27 C26 121.6(11) . . ?
C29 C28 C27 119.0(12) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 120.0(12) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 122.6(13) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 119.6(14) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 119.7(11) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
N21 C41 C42 122.7(11) . . ?
N21 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C43 C42 C41 117.3(11) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C44 C43 C42 120.9(10) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.0(11) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 N21 120.4(10) . . ?
C44 C45 C46 125.1(9) . . ?
N21 C45 C46 114.4(7) . . ?
N22 C46 C47 122.5(9) . . ?
N22 C46 C45 113.2(8) . . ?
C47 C46 C45 123.9(7) . . ?
C48 C47 C52 117.3(10) . . ?
C48 C47 C46 122.5(9) . . ?
C52 C47 C46 120.3(8) . . ?
C49 C48 C47 121.4(12) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C48 C49 C50 119.3(12) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 120.3(12) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C52 122.5(13) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 H51 118.7 . . ?
C47 C52 C51 119.2(11) . . ?
C47 C52 H52 120.4 . . ?
C51 C52 H52 120.4 . . ?
OM1 CM1 HM1A 109.5 . . ?
OM1 CM1 HM1B 109.5 . . ?
HM1A CM1 HM1B 109.5 . . ?
OM1 CM1 HM1C 109.5 . . ?
HM1A CM1 HM1C 109.5 . . ?
HM1B CM1 HM1C 109.5 . . ?
OM2 CM2 HM2A 109.5 . . ?
OM2 CM2 HM2B 109.5 . . ?
HM2A CM2 HM2B 109.5 . . ?
OM2 CM2 HM2C 109.5 . . ?
HM2A CM2 HM2C 109.5 . . ?
HM2B CM2 HM2C 109.5 . . ?
O41 Cl1 O44 101(2) . . ?
O41 Cl1 O43 119.4(16) . . ?
O44 Cl1 O43 94.7(17) . . ?
O41 Cl1 O42 111.2(12) . . ?
O44 Cl1 O42 107.5(15) . . ?
O43 Cl1 O42 118.8(12) . . ?
O54 Cl2 O52 124.3(8) . . ?
O54 Cl2 O51 110.7(6) . . ?
O52 Cl2 O51 108.7(8) . . ?
O54 Cl2 O53 101.8(8) . . ?
O52 Cl2 O53 99.7(10) . . ?
O51 Cl2 O53 110.2(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 O21 1.912(6) . ?
Cu1 O31 1.951(6) . ?
Cu1 N1 1.951(7) . ?
Cu1 N2 1.953(7) . ?
Cu2 O1 1.956(6) . ?
Cu2 O31 1.958(5) . ?
Cu2 N11 1.975(7) . ?
Cu2 N12 2.000(8) . ?
Cu2 OM1 2.351(8) . ?
Cu3 O11 1.905(6) . ?
Cu3 O31 1.949(6) . ?
Cu3 N21 1.963(8) . ?
Cu3 N22 1.966(7) . ?
O1 N2 1.338(8) . ?
N1 C5 1.351(11) . ?
N1 C1 1.354(11) . ?
N2 C6 1.285(10) . ?
O11 N12 1.329(9) . ?
N11 C21 1.332(11) . ?
N11 C25 1.363(11) . ?
N12 C26 1.292(11) . ?
O21 N22 1.347(9) . ?
N21 C41 1.316(13) . ?
N21 C45 1.366(11) . ?
N22 C46 1.291(10) . ?
OM1 CM1 1.346(16) . ?
OM2 CM2 1.227(19) . ?
O41 Cl1 1.241(13) . ?
O51 Cl2 1.415(9) . ?
C1 C2 1.359(15) . ?
C1 H1 0.9300 . ?
C3 C4 1.386(14) . ?
C3 C2 1.386(16) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C4 C5 1.401(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.466(11) . ?
C6 C7 1.486(11) . ?
C7 C8 1.383(12) . ?
C7 C12 1.390(13) . ?
C8 C9 1.394(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.368(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(15) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(14) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C21 C22 1.389(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.479(13) . ?
C26 C27 1.469(13) . ?
C27 C32 1.393(15) . ?
C27 C28 1.399(14) . ?
C28 C29 1.390(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.35(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.33(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(15) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C41 C42 1.390(16) . ?
C41 H41 0.9300 . ?
C42 C43 1.354(16) . ?
C42 H42 0.9300 . ?
C43 C44 1.347(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.360(13) . ?
C44 H44 0.9300 . ?
C45 C46 1.486(13) . ?
C46 C47 1.461(12) . ?
C47 C48 1.375(14) . ?
C47 C52 1.383(14) . ?
C48 C49 1.368(16) . ?
C48 H48 0.9300 . ?
C49 C50 1.374(18) . ?
C49 H49 0.9300 . ?
C50 C51 1.280(17) . ?
C50 H50 0.9300 . ?
C51 C52 1.391(16) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
CM1 HM1A 0.9600 . ?
CM1 HM1B 0.9600 . ?
CM1 HM1C 0.9600 . ?
CM2 HM2A 0.9600 . ?
CM2 HM2B 0.9600 . ?
CM2 HM2C 0.9600 . ?
Cl1 O44 1.27(2) . ?
Cl1 O43 1.280(13) . ?
Cl1 O42 1.342(12) . ?
Cl2 O54 1.333(9) . ?
Cl2 O52 1.345(11) . ?
Cl2 O53 1.457(12) . ?
