#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/25/7012511.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_7012511
loop_
_publ_author_name
'Yang, Chang-Tong'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Vittal, Jagadese J.'
_publ_section_title
;
 Synthesis, characterization and properties of ternary copper(ii)
 complexes containing reduced Schiff base N-(2-hydroxybenzyl)-α-amino
 acids and 1,10-phenanthrolineElectronic supplementary information
 (ESI) available: ESI-MS and UV titration data. See
 http://www.rsc.org/suppdata/dt/b2/b211496h/
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              880
_journal_paper_doi               10.1039/b211496h
_journal_year                    2003
_chemical_formula_sum            'C22 H21.25 Cl Cu N3 O7.625'
_chemical_formula_weight         548.7
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.655(1)
_cell_angle_beta                 97.344(2)
_cell_angle_gamma                90.346(1)
_cell_formula_units_Z            2
_cell_length_a                   7.8926(5)
_cell_length_b                   10.1888(7)
_cell_length_c                   14.0856(9)
_cell_measurement_reflns_used    3170
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      2.35
_cell_volume                     1115.60(13)
_computing_cell_refinement       'Bruker AXS, SAINT'
_computing_data_collection       'Bruker AXS, SMART'
_computing_data_reduction        'Bruker AXS, SAINT'
_computing_molecular_graphics    'Bruker AXS, SHELXTL'
_computing_publication_material  'Bruker AXS, SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       'ω 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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9355
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  0.8812
_exptl_absorpt_correction_T_min  0.7200
_exptl_absorpt_correction_type   'sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular shape, cut'
_exptl_crystal_F_000             563
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      11.338
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                6543
_reflns_number_total             7609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b211496h.txt
_cod_data_source_block           compound_5
_cod_original_cell_volume        1115.6(1)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7012511
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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 0.2341(7) 0.3029(6) 0.4451(5) 0.0278(19) Uani 1 1 d . . .
O1 O 0.497(6) 0.472(4) 0.525(3) 0.041(11) Uani 1 1 d . . .
H1A H 0.4855 0.5516 0.5368 0.062 Uiso 1 1 calc R . .
O2 O 0.298(5) 0.282(4) 0.317(3) 0.030(9) Uani 1 1 d . . .
O3 O 0.427(5) 0.145(4) 0.214(3) 0.032(10) Uani 1 1 d . . .
N1 N 0.398(6) 0.155(4) 0.466(3) 0.024(11) Uani 1 1 d . . .
H1 H 0.3597 0.1019 0.5065 0.029 Uiso 1 1 calc R . .
N2 N 0.160(6) 0.339(4) 0.577(3) 0.027(11) Uani 1 1 d . . .
N3 N 0.122(6) 0.475(4) 0.427(3) 0.025(11) Uani 1 1 d . . .
C1 C 0.539(7) 0.419(6) 0.610(5) 0.033(15) Uani 1 1 d . . .
C2 C 0.539(9) 0.492(7) 0.699(5) 0.036(18) Uani 1 1 d . . .
H2 H 0.5116 0.5808 0.7043 0.044 Uiso 1 1 calc R . .
C3 C 0.579(9) 0.430(7) 0.780(5) 0.039(17) Uani 1 1 d . . .
H3 H 0.5744 0.4777 0.8405 0.047 Uiso 1 1 calc R . .
C4 C 0.624(9) 0.301(7) 0.776(5) 0.042(17) Uani 1 1 d . . .
H4B H 0.6533 0.2619 0.8325 0.051 Uiso 1 1 calc R . .
C5 C 0.626(8) 0.228(6) 0.686(5) 0.037(15) Uani 1 1 d . . .
H5 H 0.6584 0.1406 0.6816 0.045 Uiso 1 1 calc R . .
C6 C 0.581(7) 0.285(6) 0.602(4) 0.030(14) Uani 1 1 d . . .
C7 C 0.576(7) 0.206(6) 0.506(4) 0.030(14) Uani 1 1 d . . .
H7A H 0.6516 0.1315 0.5113 0.036 Uiso 1 1 calc R . .
H7B H 0.6177 0.2601 0.4609 0.036 Uiso 1 1 calc R . .
C8 C 0.401(7) 0.079(5) 0.369(4) 0.024(13) Uani 1 1 d . . .
H8 H 0.5128 0.0382 0.3667 0.029 Uiso 1 1 calc R . .
C9 C 0.376(7) 0.175(6) 0.293(4) 0.029(14) Uani 1 1 d . . .
C10 C 0.263(8) -0.030(6) 0.349(5) 0.036(15) Uani 1 1 d . . .
H10A H 0.2905 -0.0966 0.3909 0.053 Uiso 1 1 calc R . .
H10B H 0.2559 -0.0684 0.2831 0.053 Uiso 1 1 calc R . .
H10C H 0.1545 0.0074 0.3604 0.053 Uiso 1 1 calc R . .
C11 C 0.182(8) 0.270(6) 0.651(5) 0.039(16) Uani 1 1 d . . .
H11 H 0.2406 0.1909 0.6443 0.047 Uiso 1 1 calc R . .
C12 C 0.123(9) 0.310(7) 0.738(5) 0.048(18) Uani 1 1 d . . .
H12 H 0.1425 0.2596 0.7893 0.058 Uiso 1 1 calc R . .
C13 C 0.037(10) 0.424(8) 0.747(5) 0.04(2) Uani 1 1 d . . .
H13 H -0.0045 0.4514 0.8053 0.054 Uiso 1 1 calc R . .
C14 C 0.008(9) 0.502(7) 0.671(5) 0.041(19) Uani 1 1 d . . .
C15 C -0.080(9) 0.623(7) 0.674(6) 0.050(19) Uani 1 1 d . . .
H15 H -0.1270 0.6540 0.7294 0.060 Uiso 1 1 calc R . .
C16 C -0.096(9) 0.694(7) 0.598(6) 0.050(19) Uani 1 1 d . . .
H16 H -0.1529 0.7742 0.6028 0.060 Uiso 1 1 calc R . .
C17 C -0.030(8) 0.649(6) 0.512(5) 0.037(15) Uani 1 1 d . . .
C18 C -0.040(8) 0.716(6) 0.432(5) 0.046(18) Uani 1 1 d . . .
H18 H -0.0920 0.7978 0.4336 0.055 Uiso 1 1 calc R . .
C19 C 0.026(9) 0.665(6) 0.351(5) 0.043(17) Uani 1 1 d . . .
H19 H 0.0177 0.7098 0.2971 0.052 Uiso 1 1 calc R . .
C20 C 0.108(7) 0.541(6) 0.352(4) 0.033(15) Uani 1 1 d . . .
H20 H 0.1543 0.5064 0.2971 0.040 Uiso 1 1 calc R . .
C21 C 0.053(7) 0.527(6) 0.507(4) 0.029(14) Uani 1 1 d . . .
C22 C 0.074(8) 0.454(6) 0.587(5) 0.030(14) Uani 1 1 d . . .
Cu2 Cu 0.6696(8) 0.0286(6) 0.1773(5) 0.0281(19) Uani 1 1 d . . .
O4 O 0.910(6) -0.135(4) 0.097(3) 0.046(12) Uani 1 1 d . . .
H4A H 0.8485 -0.2015 0.0850 0.069 Uiso 1 1 calc R . .
O5 O 0.793(5) 0.046(4) 0.307(3) 0.029(9) Uani 1 1 d . . .
O6 O 0.965(5) 0.182(4) 0.412(3) 0.034(10) Uani 1 1 d . . .
N4 N 0.830(6) 0.178(4) 0.161(3) 0.026(11) Uani 1 1 d . . .
H4 H 0.7747 0.2323 0.1205 0.031 Uiso 1 1 calc R . .
N5 N 0.541(6) -0.008(5) 0.045(3) 0.030(12) Uani 1 1 d . . .
N6 N 0.567(6) -0.147(5) 0.192(3) 0.029(11) Uani 1 1 d . . .
C23 C 0.915(8) -0.077(6) 0.014(4) 0.033(15) Uani 1 1 d . . .
C24 C 0.875(9) -0.148(7) -0.077(5) 0.040(18) Uani 1 1 d . . .
H24 H 0.8479 -0.2378 -0.0837 0.048 Uiso 1 1 calc R . .
C25 C 0.876(9) -0.080(7) -0.156(5) 0.05(2) Uani 1 1 d . . .
H25 H 0.8438 -0.1245 -0.2177 0.054 Uiso 1 1 calc R . .
C26 C 0.924(9) 0.051(7) -0.147(5) 0.042(16) Uani 1 1 d . . .
H26 H 0.9296 0.0934 -0.2013 0.050 Uiso 1 1 calc R . .
C27 C 0.964(8) 0.118(6) -0.056(4) 0.035(15) Uani 1 1 d . . .
H27 H 0.9955 0.2073 -0.0497 0.043 Uiso 1 1 calc R . .
C28 C 0.957(7) 0.055(6) 0.026(4) 0.030(14) Uani 1 1 d . . .
C29 C 0.991(7) 0.130(6) 0.123(4) 0.028(13) Uani 1 1 d . . .
H29A H 1.0655 0.2055 0.1207 0.033 Uiso 1 1 calc R . .
H29B H 1.0500 0.0742 0.1674 0.033 Uiso 1 1 calc R . .
C30 C 0.871(7) 0.251(5) 0.258(4) 0.024(13) Uani 1 1 d . . .
H30 H 0.9849 0.2927 0.2617 0.029 Uiso 1 1 calc R . .
C31 C 0.879(7) 0.154(6) 0.331(4) 0.028(14) Uani 1 1 d . . .
C32 C 0.743(8) 0.360(5) 0.279(4) 0.031(14) Uani 1 1 d . . .
H32A H 0.7540 0.4280 0.2379 0.046 Uiso 1 1 calc R . .
H32B H 0.7664 0.3968 0.3449 0.046 Uiso 1 1 calc R . .
H32C H 0.6294 0.3229 0.2661 0.046 Uiso 1 1 calc R . .
C33 C 0.524(8) 0.064(6) -0.028(5) 0.038(15) Uani 1 1 d . . .
H33 H 0.5783 0.1466 -0.0191 0.045 Uiso 1 1 calc R . .
C34 C 0.429(9) 0.024(7) -0.116(5) 0.045(17) Uani 1 1 d . . .
H34 H 0.4186 0.0789 -0.1651 0.054 Uiso 1 1 calc R . .
C35 C 0.352(9) -0.099(8) -0.130(6) 0.05(2) Uani 1 1 d . . .
H35 H 0.2921 -0.1297 -0.1901 0.060 Uiso 1 1 calc R . .
C36 C 0.364(9) -0.177(8) -0.057(5) 0.041(19) Uani 1 1 d . . .
C37 C 0.286(9) -0.306(7) -0.065(5) 0.05(2) Uani 1 1 d . . .
H37 H 0.2249 -0.3414 -0.1233 0.063 Uiso 1 1 calc R . .
C38 C 0.301(9) -0.377(7) 0.009(6) 0.06(2) Uani 1 1 d . . .
H38 H 0.2487 -0.4601 0.0018 0.067 Uiso 1 1 calc R . .
C39 C 0.395(8) -0.328(7) 0.101(5) 0.041(16) Uani 1 1 d . . .
C40 C 0.416(9) -0.395(7) 0.183(6) 0.050(19) Uani 1 1 d . . .
H40 H 0.3662 -0.4781 0.1808 0.060 Uiso 1 1 calc R . .
C41 C 0.508(9) -0.339(6) 0.265(5) 0.042(17) Uani 1 1 d . . .
H41 H 0.5207 -0.3836 0.3195 0.050 Uiso 1 1 calc R . .
C42 C 0.583(8) -0.215(6) 0.268(5) 0.037(16) Uani 1 1 d . . .
H42 H 0.6475 -0.1780 0.3244 0.045 Uiso 1 1 calc R . .
C43 C 0.475(7) -0.204(6) 0.110(4) 0.030(14) Uani 1 1 d . . .
C44 C 0.458(8) -0.127(6) 0.031(4) 0.032(15) Uani 1 1 d . . .
Cl1 Cl 0.449(2) 0.8447(15) 0.5889(12) 0.042(4) Uani 1 1 d D . .
O7 O 0.545(7) 0.831(5) 0.678(3) 0.066(15) Uani 1 1 d D . .
O8 O 0.368(7) 0.724(4) 0.549(5) 0.09(2) Uani 1 1 d D . .
O9 O 0.558(7) 0.884(6) 0.524(4) 0.080(19) Uani 1 1 d D . .
O10 O 0.323(6) 0.943(4) 0.598(4) 0.057(14) Uani 1 1 d D . .
Cl2 Cl 0.849(2) 0.4922(14) 0.0444(11) 0.035(4) Uani 1 1 d D . .
O11 O 0.788(8) 0.614(5) 0.086(5) 0.10(2) Uani 1 1 d D . .
O12 O 0.984(7) 0.459(6) 0.112(4) 0.079(18) Uani 1 1 d D . .
O13 O 0.714(6) 0.395(4) 0.032(3) 0.048(12) Uani 1 1 d D . .
O14 O 0.905(7) 0.507(6) -0.045(3) 0.076(18) Uani 1 1 d D . .
O15 O 0.954(12) 0.018(8) 0.568(6) 0.12(3) Uani 1 1 d D . .
H15A H 0.94(10) -0.07(3) 0.53(3) 0.050 Uiso 1 1 d D . .
H15B H 0.97(9) 0.06(5) 0.51(3) 0.050 Uiso 1 1 d D . .
O16 O 0.36(3) -0.69(3) 0.058(18) 0.08(7) Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
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
O2 Cu1 N3 92.8(18) . . ?
O2 Cu1 N2 175.4(19) . . ?
N3 Cu1 N2 82.6(19) . . ?
O2 Cu1 N1 83.7(17) . . ?
N3 Cu1 N1 166.6(18) . . ?
N2 Cu1 N1 100.6(19) . . ?
O2 Cu1 O6 98.9(15) . 1_455 ?
N3 Cu1 O6 92.4(16) . 1_455 ?
N2 Cu1 O6 81.8(16) . 1_455 ?
N1 Cu1 O6 101.0(16) . 1_455 ?
O2 Cu1 O1 96.1(15) . . ?
N3 Cu1 O1 80.7(15) . . ?
N2 Cu1 O1 82.8(16) . . ?
N1 Cu1 O1 86.8(16) . . ?
O6 Cu1 O1 163.8(14) 1_455 . ?
C1 O1 Cu1 99(3) . . ?
C9 O2 Cu1 116(4) . . ?
C9 O3 Cu2 130(4) . . ?
C8 N1 C7 110(4) . . ?
C8 N1 Cu1 106(3) . . ?
C7 N1 Cu1 112(3) . . ?
C11 N2 C22 119(5) . . ?
C11 N2 Cu1 130(4) . . ?
C22 N2 Cu1 111(4) . . ?
C20 N3 C21 118(5) . . ?
C20 N3 Cu1 130(4) . . ?
C21 N3 Cu1 112(4) . . ?
O1 C1 C2 122(6) . . ?
O1 C1 C6 116(6) . . ?
C2 C1 C6 121(6) . . ?
C3 C2 C1 119(6) . . ?
C4 C3 C2 122(7) . . ?
C3 C4 C5 119(6) . . ?
C6 C5 C4 121(6) . . ?
C5 C6 C1 118(6) . . ?
C5 C6 C7 121(5) . . ?
C1 C6 C7 121(5) . . ?
C6 C7 N1 112(5) . . ?
N1 C8 C9 109(4) . . ?
N1 C8 C10 111(5) . . ?
C9 C8 C10 111(5) . . ?
O3 C9 O2 125(6) . . ?
O3 C9 C8 119(5) . . ?
O2 C9 C8 116(5) . . ?
N2 C11 C12 123(6) . . ?
C13 C12 C11 119(7) . . ?
C12 C13 C14 121(7) . . ?
C13 C14 C22 115(7) . . ?
C13 C14 C15 126(7) . . ?
C22 C14 C15 119(7) . . ?
C16 C15 C14 122(6) . . ?
C15 C16 C17 121(6) . . ?
C18 C17 C21 117(6) . . ?
C18 C17 C16 125(6) . . ?
C21 C17 C16 119(6) . . ?
C19 C18 C17 121(6) . . ?
C18 C19 C20 118(6) . . ?
N3 C20 C19 123(6) . . ?
N3 C21 C17 123(6) . . ?
N3 C21 C22 116(5) . . ?
C17 C21 C22 121(6) . . ?
N2 C22 C14 123(6) . . ?
N2 C22 C21 117(5) . . ?
C14 C22 C21 119(6) . . ?
O5 Cu2 N6 92.6(18) . . ?
O5 Cu2 N5 174.5(19) . . ?
N6 Cu2 N5 82(2) . . ?
O5 Cu2 N4 83.0(17) . . ?
N6 Cu2 N4 164.9(18) . . ?
N5 Cu2 N4 101.6(19) . . ?
O5 Cu2 O3 97.3(15) . . ?
N6 Cu2 O3 93.6(17) . . ?
N5 Cu2 O3 84.8(16) . . ?
N4 Cu2 O3 101.2(16) . . ?
O5 Cu2 O4 94.7(16) . . ?
N6 Cu2 O4 81.1(16) . . ?
N5 Cu2 O4 82.9(17) . . ?
N4 Cu2 O4 84.9(16) . . ?
O3 Cu2 O4 167.1(14) . . ?
C23 O4 Cu2 98(3) . . ?
C31 O5 Cu2 114(4) . . ?
C31 O6 Cu1 126(4) . 1_655 ?
C30 N4 C29 110(4) . . ?
C30 N4 Cu2 105(3) . . ?
C29 N4 Cu2 113(3) . . ?
C33 N5 C44 117(5) . . ?
C33 N5 Cu2 131(4) . . ?
C44 N5 Cu2 112(4) . . ?
C42 N6 C43 117(5) . . ?
C42 N6 Cu2 130(4) . . ?
C43 N6 Cu2 113(4) . . ?
O4 C23 C28 116(5) . . ?
O4 C23 C24 122(6) . . ?
C28 C23 C24 122(6) . . ?
C25 C24 C23 118(6) . . ?
C26 C25 C24 121(6) . . ?
C25 C26 C27 120(6) . . ?
C26 C27 C28 121(6) . . ?
C23 C28 C27 119(5) . . ?
C23 C28 C29 121(5) . . ?
C27 C28 C29 120(5) . . ?
C28 C29 N4 112(5) . . ?
N4 C30 C31 109(4) . . ?
N4 C30 C32 112(4) . . ?
C31 C30 C32 111(5) . . ?
O6 C31 O5 123(5) . . ?
O6 C31 C30 120(5) . . ?
O5 C31 C30 117(5) . . ?
N5 C33 C34 124(6) . . ?
C35 C34 C33 118(7) . . ?
C34 C35 C36 120(7) . . ?
C35 C36 C44 118(7) . . ?
C35 C36 C37 124(7) . . ?
C44 C36 C37 118(7) . . ?
C38 C37 C36 121(6) . . ?
C37 C38 C39 122(6) . . ?
C43 C39 C40 116(6) . . ?
C43 C39 C38 119(6) . . ?
C40 C39 C38 126(6) . . ?
C41 C40 C39 120(6) . . ?
C40 C41 C42 119(6) . . ?
N6 C42 C41 123(6) . . ?
N6 C43 C39 124(6) . . ?
N6 C43 C44 116(5) . . ?
C39 C43 C44 120(6) . . ?
N5 C44 C36 123(7) . . ?
N5 C44 C43 117(5) . . ?
C36 C44 C43 120(6) . . ?
O7 Cl1 O8 110(3) . . ?
O7 Cl1 O10 112(3) . . ?
O8 Cl1 O10 109(3) . . ?
O7 Cl1 O9 110(3) . . ?
O8 Cl1 O9 108(4) . . ?
O10 Cl1 O9 107(3) . . ?
O14 Cl2 O12 112(4) . . ?
O14 Cl2 O11 110(4) . . ?
O12 Cl2 O11 105(4) . . ?
O14 Cl2 O13 110(3) . . ?
O12 Cl2 O13 111(3) . . ?
O11 Cl2 O13 109(3) . . ?
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 O2 1.92(4) . ?
Cu1 N3 2.00(4) . ?
Cu1 N2 2.02(5) . ?
Cu1 N1 2.02(4) . ?
Cu1 O6 2.41(4) 1_455 ?
Cu1 O1 2.73(4) . ?
O1 C1 1.37(7) . ?
O2 C9 1.29(6) . ?
O3 C9 1.23(7) . ?
O3 Cu2 2.35(4) . ?
N1 C8 1.49(7) . ?
N1 C7 1.51(7) . ?
N2 C11 1.31(7) . ?
N2 C22 1.35(7) . ?
N3 C20 1.31(7) . ?
N3 C21 1.36(7) . ?
C1 C2 1.39(9) . ?
C1 C6 1.39(8) . ?
C2 C3 1.37(9) . ?
C3 C4 1.36(9) . ?
C4 C5 1.40(9) . ?
C5 C6 1.38(8) . ?
C6 C7 1.50(8) . ?
C8 C9 1.52(8) . ?
C8 C10 1.53(8) . ?
C11 C12 1.39(9) . ?
C12 C13 1.35(10) . ?
C13 C14 1.40(10) . ?
C14 C22 1.40(9) . ?
C14 C15 1.41(10) . ?
C15 C16 1.36(10) . ?
C16 C17 1.41(9) . ?
C17 C18 1.38(9) . ?
C17 C21 1.41(8) . ?
C18 C19 1.36(9) . ?
C19 C20 1.42(9) . ?
C21 C22 1.42(9) . ?
Cu2 O5 1.94(4) . ?
Cu2 N6 2.00(5) . ?
Cu2 N5 2.00(5) . ?
Cu2 N4 2.03(5) . ?
Cu2 O4 2.79(4) . ?
O4 C23 1.37(7) . ?
O5 C31 1.28(7) . ?
O6 C31 1.26(7) . ?
O6 Cu1 2.41(4) 1_655 ?
N4 C30 1.47(7) . ?
N4 C29 1.51(7) . ?
N5 C33 1.32(7) . ?
N5 C44 1.36(7) . ?
N6 C42 1.33(7) . ?
N6 C43 1.35(7) . ?
C23 C28 1.37(8) . ?
C23 C24 1.39(9) . ?
C24 C25 1.39(10) . ?
C25 C26 1.37(9) . ?
C26 C27 1.38(8) . ?
C27 C28 1.39(8) . ?
C28 C29 1.48(8) . ?
C30 C31 1.51(8) . ?
C30 C32 1.53(7) . ?
C33 C34 1.38(9) . ?
C34 C35 1.37(10) . ?
C35 C36 1.37(10) . ?
C36 C44 1.40(9) . ?
C36 C37 1.43(10) . ?
C37 C38 1.33(10) . ?
C38 C39 1.44(9) . ?
C39 C43 1.39(8) . ?
C39 C40 1.41(9) . ?
C40 C41 1.34(9) . ?
C41 C42 1.39(9) . ?
C43 C44 1.43(9) . ?
Cl1 O7 1.40(5) . ?
Cl1 O8 1.41(5) . ?
Cl1 O10 1.42(4) . ?
Cl1 O9 1.42(5) . ?
Cl2 O14 1.40(5) . ?
Cl2 O12 1.41(5) . ?
Cl2 O11 1.42(5) . ?
Cl2 O13 1.43(4) . ?
