#------------------------------------------------------------------------------
#$Date: 2016-03-02 04:39:40 +0200 (Wed, 02 Mar 2016) $
#$Revision: 177099 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/04/2020427.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020427
loop_
_publ_author_name
'Barati, Kazem'
'Clegg, William'
'Habibi, Mohammad Hossein'
'Harrington, Ross W.'
'Lalegani, Arash'
'Montazerozohori, Morteza'
_publ_section_title
;
 Synthesis and crystal structure of the dinuclear copper(II) Schiff base
 complex
 μ-hydroxido-μ-chlorido-bis{[bis(trans-2-nitrocinnamaldehyde)ethylenediamine]chloridocopper(II)}
 dichloromethane sesquisolvate
;
_journal_coeditor_code           FA3382
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              239
_journal_page_last               242
_journal_paper_doi               10.1107/S2053229616003144
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac
'[Cu2 Cl3 (O H) (C20 H18 N4 O4)2],1.5C H2 Cl2'
_chemical_formula_moiety         'C40 H37 Cl3 Cu2 N8 O9,1.5(C H2 Cl2)'
_chemical_formula_sum            'C41.5 H40 Cl6 Cu2 N8 O9'
_chemical_formula_weight         1134.59
_chemical_name_systematic
;μ-Chlorido-μ-hydroxido-bis(chlorido{(1E,1'E,2E,2'E)-N,N'-(ethane-1,2-diyl)bis[3-(2-nitrophenyl)prop-2-en-1-imine]-κ²N,N'}copper(II)) dichloromethane
sesquisolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.544(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.62(3)
_cell_length_b                   14.897(11)
_cell_length_c                   20.948(16)
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.30
_cell_volume                     9824(14)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014  (Sheldrick, 2015) and local programs
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       'thin-slice ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29716
_diffrn_reflns_theta_full        24.000
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_min         1.512
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_T_max  0.710
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4616
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.856
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         7672
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1276P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                4768
_reflns_number_total             7672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fa3382sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        9825(13)
_cod_database_code               2020427
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.675
_shelx_estimated_absorpt_t_max   0.705
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.25480(3) 0.56019(5) 0.30938(5) 0.0282(3) Uani d 1 . .
Cu Cu2 0.22336(3) 0.42622(5) 0.39632(4) 0.0282(3) Uani d 1 . .
O O1 0.21615(16) 0.4631(3) 0.3046(2) 0.0308(12) Uani d 1 . .
H H1 0.219(3) 0.420(4) 0.282(4) 0.05(3) Uiso d 1 . .
Cl Cl1 0.25122(6) 0.58769(11) 0.42137(10) 0.0361(5) Uani d 1 . .
Cl Cl2 0.28260(8) 0.48552(12) 0.23880(13) 0.0586(7) Uani d 1 . .
Cl Cl3 0.27602(6) 0.32646(12) 0.39843(10) 0.0393(5) Uani d 1 . .
N N1 0.0210(3) 0.6736(5) 0.1857(4) 0.059(2) Uani d 1 . .
O O2 -0.0133(2) 0.7131(5) 0.1626(4) 0.075(2) Uani d 1 . .
O O3 0.0233(3) 0.5912(5) 0.1863(5) 0.109(3) Uani d 1 . .
N N2 0.1597(2) 0.4179(4) 0.3787(3) 0.0353(15) Uani d 1 . .
N N3 0.22556(19) 0.3912(4) 0.4903(3) 0.0341(15) Uani d 1 . .
N N4 0.4020(2) 0.3775(4) 0.7412(4) 0.0469(18) Uani d 1 . .
O O4 0.4245(2) 0.3797(4) 0.8024(3) 0.0597(17) Uani d 1 . .
O O5 0.3769(2) 0.3158(4) 0.7156(3) 0.0616(18) Uani d 1 . .
C C1 0.0607(3) 0.7258(5) 0.2093(4) 0.0383(19) Uani d 1 . .
C C2 0.0608(3) 0.8054(6) 0.1754(5) 0.051(2) Uani d 1 . .
H H2 0.0363 0.8246 0.1389 0.061 Uiso calc 1 . .
C C3 0.0974(4) 0.8561(6) 0.1960(6) 0.062(3) Uani d 1 . .
H H3 0.0987 0.9094 0.1720 0.075 Uiso calc 1 . .
C C4 0.1321(3) 0.8302(5) 0.2512(6) 0.056(3) Uani d 1 . .
H H4 0.1565 0.8677 0.2660 0.068 Uiso calc 1 . .
C C5 0.1320(3) 0.7505(5) 0.2854(4) 0.0393(19) Uani d 1 . .
H H5 0.1562 0.7339 0.3235 0.047 Uiso calc 1 . .
C C6 0.0961(3) 0.6942(5) 0.2638(4) 0.039(2) Uani d 1 . .
C C7 0.0958(3) 0.6082(5) 0.2973(4) 0.0369(19) Uani d 1 . .
H H7 0.0703 0.5892 0.3031 0.044 Uiso calc 1 . .
C C8 0.1306(2) 0.5544(5) 0.3203(4) 0.0343(18) Uani d 1 . .
H H8 0.1562 0.5710 0.3137 0.041 Uiso calc 1 . .
C C9 0.1284(2) 0.4719(5) 0.3551(4) 0.0380(19) Uani d 1 . .
H H9 0.1024 0.4571 0.3608 0.046 Uiso calc 1 . .
C C10 0.1551(3) 0.3383(5) 0.4178(5) 0.047(2) Uani d 1 . .
H H10A 0.1645 0.2831 0.4008 0.056 Uiso calc 1 . .
H H10B 0.1253 0.3307 0.4149 0.056 Uiso calc 1 . .
C C11 0.1842(2) 0.3590(6) 0.4917(4) 0.047(2) Uani d 1 . .
H H11A 0.1711 0.4055 0.5116 0.057 Uiso calc 1 . .
H H11B 0.1884 0.3042 0.5200 0.057 Uiso calc 1 . .
C C12 0.2555(2) 0.3938(5) 0.5468(4) 0.0344(18) Uani d 1 . .
H H12 0.2500 0.3716 0.5854 0.041 Uiso calc 1 . .
C C13 0.2977(2) 0.4281(4) 0.5578(4) 0.0316(17) Uani d 1 . .
H H13 0.3055 0.4453 0.5202 0.038 Uiso calc 1 . .
C C14 0.3257(2) 0.4354(4) 0.6218(4) 0.0322(18) Uani d 1 . .
H H14 0.3178 0.4113 0.6576 0.039 Uiso calc 1 . .
C C15 0.3681(2) 0.4782(5) 0.6406(4) 0.0328(18) Uani d 1 . .
C C16 0.3722(3) 0.5530(5) 0.6031(4) 0.0367(19) Uani d 1 . .
H H16 0.3489 0.5711 0.5643 0.044 Uiso calc 1 . .
C C17 0.4103(3) 0.6016(5) 0.6221(4) 0.046(2) Uani d 1 . .
H H17 0.4126 0.6523 0.5961 0.055 Uiso calc 1 . .
C C18 0.4450(3) 0.5755(5) 0.6795(4) 0.046(2) Uani d 1 . .
H H18 0.4710 0.6078 0.6918 0.055 Uiso calc 1 . .
C C19 0.4411(3) 0.5023(5) 0.7182(4) 0.043(2) Uani d 1 . .
H H19 0.4642 0.4848 0.7576 0.052 Uiso calc 1 . .
C C20 0.4028(3) 0.4551(5) 0.6981(4) 0.0360(19) Uani d 1 . .
N N5 0.0608(3) 0.5335(6) -0.0240(4) 0.061(2) Uani d 1 . .
O O6 0.0313(4) 0.5281(7) -0.0756(5) 0.142(4) Uani d 1 . .
O O7 0.0865(3) 0.5890(5) -0.0194(4) 0.087(2) Uani d 1 . .
N N6 0.21390(19) 0.6619(4) 0.2452(3) 0.0279(14) Uani d 1 . .
N N7 0.2979(2) 0.6568(4) 0.3229(3) 0.0280(14) Uani d 1 . .
N N8 0.4795(2) 0.5391(4) 0.5511(3) 0.0388(16) Uani d 1 . .
O O8 0.51637(19) 0.5214(4) 0.5873(3) 0.0572(17) Uani d 1 . .
O O9 0.46738(19) 0.6159(4) 0.5332(3) 0.0513(15) Uani d 1 . .
C C21 0.0666(3) 0.4692(6) 0.0326(4) 0.045(2) Uani d 1 . .
C C22 0.0439(3) 0.3901(7) 0.0139(6) 0.069(3) Uani d 1 . .
H H22 0.0254 0.3819 -0.0319 0.083 Uiso calc 1 . .
C C23 0.0478(3) 0.3240(6) 0.0604(7) 0.071(3) Uani d 1 . .
H H23 0.0324 0.2694 0.0479 0.085 Uiso calc 1 . .
C C24 0.0755(3) 0.3388(6) 0.1279(6) 0.066(3) Uani d 1 . .
H H24 0.0788 0.2941 0.1618 0.079 Uiso calc 1 . .
C C25 0.0982(3) 0.4196(5) 0.1449(5) 0.047(2) Uani d 1 . .
H H25 0.1168 0.4280 0.1906 0.056 Uiso calc 1 . .
C C26 0.0948(3) 0.4871(5) 0.0989(4) 0.0385(19) Uani d 1 . .
C C27 0.1191(3) 0.5714(5) 0.1203(4) 0.0356(19) Uani d 1 . .
H H27 0.1068 0.6256 0.0981 0.043 Uiso calc 1 . .
C C28 0.1573(3) 0.5754(5) 0.1691(4) 0.0356(19) Uani d 1 . .
H H28 0.1701 0.5209 0.1900 0.043 Uiso calc 1 . .
C C29 0.1803(2) 0.6587(5) 0.1920(4) 0.0320(18) Uani d 1 . .
H H29 0.1701 0.7122 0.1668 0.038 Uiso calc 1 . .
C C30 0.2353(2) 0.7484(4) 0.2670(4) 0.0341(18) Uani d 1 . .
H H30A 0.2317 0.7686 0.3096 0.041 Uiso calc 1 . .
H H30B 0.2231 0.7945 0.2314 0.041 Uiso calc 1 . .
C C31 0.2826(2) 0.7345(5) 0.2787(4) 0.0378(19) Uani d 1 . .
H H31A 0.2865 0.7244 0.2345 0.045 Uiso calc 1 . .
H H31B 0.2989 0.7886 0.3002 0.045 Uiso calc 1 . .
C C32 0.3368(3) 0.6516(5) 0.3599(4) 0.0359(19) Uani d 1 . .
H H32 0.3556 0.6988 0.3590 0.043 Uiso calc 1 . .
C C33 0.3536(2) 0.5725(5) 0.4048(4) 0.0372(19) Uani d 1 . .
H H33 0.3335 0.5328 0.4124 0.045 Uiso calc 1 . .
C C34 0.3942(3) 0.5537(5) 0.4348(4) 0.0368(19) Uani d 1 . .
H H34 0.4144 0.5949 0.4296 0.044 Uiso calc 1 . .
C C35 0.4100(2) 0.4737(5) 0.4753(4) 0.0342(18) Uani d 1 . .
C C36 0.3849(3) 0.3962(5) 0.4600(4) 0.041(2) Uani d 1 . .
H H36 0.3583 0.3980 0.4236 0.049 Uiso calc 1 . .
C C37 0.3975(3) 0.3172(5) 0.4960(5) 0.047(2) Uani d 1 . .
H H37 0.3790 0.2668 0.4842 0.056 Uiso calc 1 . .
C C38 0.4358(3) 0.3093(6) 0.5482(5) 0.060(3) Uani d 1 . .
H H38 0.4438 0.2543 0.5722 0.072 Uiso calc 1 . .
C C39 0.4632(3) 0.3838(5) 0.5658(4) 0.047(2) Uani d 1 . .
H H39 0.4900 0.3805 0.6016 0.056 Uiso calc 1 . .
C C40 0.4493(2) 0.4641(5) 0.5283(4) 0.0340(18) Uani d 1 . .
C C41 0.3071(4) 0.8150(6) 0.4835(6) 0.080(4) Uani d 1 . .
H H41A 0.2944 0.7553 0.4682 0.096 Uiso calc 1 . .
H H41B 0.2993 0.8334 0.5230 0.096 Uiso calc 1 . .
Cl Cl4 0.36367(10) 0.8074(2) 0.50904(19) 0.0970(10) Uani d 1 . .
Cl Cl5 0.28670(12) 0.89185(19) 0.41790(16) 0.0938(10) Uani d 1 . .
C C42 0.0000 0.3843(12) 0.2500 0.109(8) Uani d 0.91(2) A 1
H H42A -0.0016 0.4232 0.2874 0.131 Uiso calc 0.454(11) A 1
H H42B 0.0016 0.4232 0.2126 0.131 Uiso calc 0.454(11) A 1
C C42' 0.0000 0.243(3) 0.2500 0.110(18) Uani d 0.09(2) A 2
H H42C 0.0016 0.2041 0.2126 0.132 Uiso calc 0.046(11) A 2
H H42D -0.0016 0.2041 0.2874 0.132 Uiso calc 0.046(11) A 2
Cl Cl6 0.04555(12) 0.3145(2) 0.2798(2) 0.1118(12) Uani d 1 . .
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 Cl1 . 85.14(15) yes
O1 Cu1 Cl2 . 91.30(16) yes
O1 Cu1 N6 . 102.9(2) yes
O1 Cu1 N7 . 174.7(2) yes
Cl1 Cu1 Cl2 . 150.99(9) yes
Cl1 Cu1 N6 . 104.25(16) yes
Cl1 Cu1 N7 . 91.17(17) yes
Cl2 Cu1 N6 . 104.61(17) yes
Cl2 Cu1 N7 . 90.12(18) yes
N6 Cu1 N7 . 81.6(2) yes
Cu1 O1 Cu2 . 108.4(2) yes
Cu1 O1 H1 . 113(6) ?
Cu2 O1 H1 . 111(6) ?
O1 Cu2 Cl1 . 81.13(15) yes
O1 Cu2 Cl3 . 91.73(16) yes
O1 Cu2 N2 . 94.6(2) yes
O1 Cu2 N3 . 174.9(2) yes
Cl1 Cu2 Cl3 . 112.22(9) yes
Cl1 Cu2 N2 . 112.20(17) yes
Cl1 Cu2 N3 . 99.05(19) yes
Cl3 Cu2 N2 . 135.58(18) yes
Cl3 Cu2 N3 . 92.87(18) yes
N2 Cu2 N3 . 80.7(2) yes
Cu1 Cl1 Cu2 . 77.44(6) yes
O2 N1 O3 . 121.9(8) ?
O2 N1 C1 . 119.5(7) ?
O3 N1 C1 . 118.5(8) ?
Cu2 N2 C9 . 134.4(5) ?
Cu2 N2 C10 . 104.7(5) ?
C9 N2 C10 . 119.1(6) ?
Cu2 N3 C11 . 113.0(5) ?
Cu2 N3 C12 . 131.0(5) ?
C11 N3 C12 . 116.0(7) ?
O4 N4 O5 . 122.9(7) ?
O4 N4 C20 . 118.5(6) ?
O5 N4 C20 . 118.4(7) ?
N1 C1 C2 . 116.6(8) ?
N1 C1 C6 . 120.3(7) ?
C2 C1 C6 . 123.2(8) ?
C1 C2 H2 . 120.9 ?
C1 C2 C3 . 118.2(9) ?
H2 C2 C3 . 120.9 ?
C2 C3 H3 . 119.7 ?
C2 C3 C4 . 120.6(8) ?
H3 C3 C4 . 119.7 ?
C3 C4 H4 . 119.4 ?
C3 C4 C5 . 121.2(9) ?
H4 C4 C5 . 119.4 ?
C4 C5 H5 . 120.0 ?
C4 C5 C6 . 120.0(8) ?
H5 C5 C6 . 120.0 ?
C1 C6 C5 . 116.6(7) ?
C1 C6 C7 . 122.3(7) ?
C5 C6 C7 . 121.2(7) ?
C6 C7 H7 . 118.8 ?
C6 C7 C8 . 122.4(7) ?
H7 C7 C8 . 118.8 ?
C7 C8 H8 . 120.4 ?
C7 C8 C9 . 119.3(7) ?
H8 C8 C9 . 120.4 ?
N2 C9 C8 . 123.2(7) ?
N2 C9 H9 . 118.4 ?
C8 C9 H9 . 118.4 ?
N2 C10 H10A . 110.9 ?
N2 C10 H10B . 110.9 ?
N2 C10 C11 . 104.1(6) ?
H10A C10 H10B . 109.0 ?
H10A C10 C11 . 110.9 ?
H10B C10 C11 . 110.9 ?
N3 C11 C10 . 108.3(7) ?
N3 C11 H11A . 110.0 ?
N3 C11 H11B . 110.0 ?
C10 C11 H11A . 110.0 ?
C10 C11 H11B . 110.0 ?
H11A C11 H11B . 108.4 ?
N3 C12 H12 . 117.4 ?
N3 C12 C13 . 125.2(7) ?
H12 C12 C13 . 117.4 ?
C12 C13 H13 . 120.3 ?
C12 C13 C14 . 119.5(7) ?
H13 C13 C14 . 120.3 ?
C13 C14 H14 . 117.6 ?
C13 C14 C15 . 124.8(7) ?
H14 C14 C15 . 117.6 ?
C14 C15 C16 . 118.0(7) ?
C14 C15 C20 . 123.9(7) ?
C16 C15 C20 . 117.6(7) ?
C15 C16 H16 . 119.5 ?
C15 C16 C17 . 121.0(8) ?
H16 C16 C17 . 119.5 ?
C16 C17 H17 . 120.0 ?
C16 C17 C18 . 120.1(8) ?
H17 C17 C18 . 120.0 ?
C17 C18 H18 . 120.1 ?
C17 C18 C19 . 119.8(8) ?
H18 C18 C19 . 120.1 ?
C18 C19 H19 . 120.5 ?
C18 C19 C20 . 118.9(8) ?
H19 C19 C20 . 120.5 ?
N4 C20 C15 . 122.2(7) ?
N4 C20 C19 . 115.2(7) ?
C15 C20 C19 . 122.6(7) ?
O6 N5 O7 . 118.6(10) ?
O6 N5 C21 . 121.2(9) ?
O7 N5 C21 . 120.1(8) ?
Cu1 N6 C29 . 133.5(5) ?
Cu1 N6 C30 . 106.6(4) ?
C29 N6 C30 . 119.4(6) ?
Cu1 N7 C31 . 114.0(5) ?
Cu1 N7 C32 . 125.9(5) ?
C31 N7 C32 . 119.7(6) ?
O8 N8 O9 . 122.7(7) ?
O8 N8 C40 . 117.9(7) ?
O9 N8 C40 . 119.4(7) ?
N5 C21 C22 . 114.7(9) ?
N5 C21 C26 . 121.4(7) ?
C22 C21 C26 . 123.7(9) ?
C21 C22 H22 . 119.7 ?
C21 C22 C23 . 120.6(10) ?
H22 C22 C23 . 119.7 ?
C22 C23 H23 . 121.0 ?
C22 C23 C24 . 118.0(9) ?
H23 C23 C24 . 121.0 ?
C23 C24 H24 . 120.1 ?
C23 C24 C25 . 119.8(9) ?
H24 C24 C25 . 120.1 ?
C24 C25 H25 . 118.4 ?
C24 C25 C26 . 123.3(9) ?
H25 C25 C26 . 118.4 ?
C21 C26 C25 . 114.6(7) ?
C21 C26 C27 . 124.8(7) ?
C25 C26 C27 . 120.6(8) ?
C26 C27 H27 . 118.3 ?
C26 C27 C28 . 123.4(7) ?
H27 C27 C28 . 118.3 ?
C27 C28 H28 . 118.4 ?
C27 C28 C29 . 123.3(7) ?
H28 C28 C29 . 118.4 ?
N6 C29 C28 . 121.6(7) ?
N6 C29 H29 . 119.2 ?
C28 C29 H29 . 119.2 ?
N6 C30 H30A . 110.2 ?
N6 C30 H30B . 110.2 ?
N6 C30 C31 . 107.4(6) ?
H30A C30 H30B . 108.5 ?
H30A C30 C31 . 110.2 ?
H30B C30 C31 . 110.2 ?
N7 C31 C30 . 108.9(6) ?
N7 C31 H31A . 109.9 ?
N7 C31 H31B . 109.9 ?
C30 C31 H31A . 109.9 ?
C30 C31 H31B . 109.9 ?
H31A C31 H31B . 108.3 ?
N7 C32 H32 . 119.5 ?
N7 C32 C33 . 121.0(7) ?
H32 C32 C33 . 119.5 ?
C32 C33 H33 . 117.7 ?
C32 C33 C34 . 124.6(7) ?
H33 C33 C34 . 117.7 ?
C33 C34 H34 . 118.0 ?
C33 C34 C35 . 123.9(7) ?
H34 C34 C35 . 118.0 ?
C34 C35 C36 . 118.5(7) ?
C34 C35 C40 . 126.5(7) ?
C36 C35 C40 . 115.0(7) ?
C35 C36 H36 . 118.9 ?
C35 C36 C37 . 122.2(8) ?
H36 C36 C37 . 118.9 ?
C36 C37 H37 . 119.0 ?
C36 C37 C38 . 122.0(8) ?
H37 C37 C38 . 119.0 ?
C37 C38 H38 . 120.4 ?
C37 C38 C39 . 119.1(8) ?
H38 C38 C39 . 120.4 ?
C38 C39 H39 . 121.2 ?
C38 C39 C40 . 117.6(8) ?
H39 C39 C40 . 121.2 ?
N8 C40 C35 . 122.0(7) ?
N8 C40 C39 . 114.0(7) ?
C35 C40 C39 . 124.0(7) ?
H41A C41 H41B . 108.0 ?
H41A C41 Cl4 . 109.4 ?
H41A C41 Cl5 . 109.4 ?
H41B C41 Cl4 . 109.4 ?
H41B C41 Cl5 . 109.4 ?
Cl4 C41 Cl5 . 111.2(6) ?
H42A C42 H42B . 108.4 ?
H42A C42 Cl6 . 110.1 ?
H42A C42 Cl6 2 110.1 ?
H42B C42 Cl6 . 110.1 ?
H42B C42 Cl6 2 110.1 ?
Cl6 C42 Cl6 2 108.2(9) ?
H42C C42' H42D . 108.6 ?
H42C C42' Cl6 . 110.4 ?
H42C C42' Cl6 2 110.4 ?
H42D C42' Cl6 . 110.4 ?
H42D C42' Cl6 2 110.4 ?
Cl6 C42' Cl6 2 107(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.923(5) yes
Cu1 Cl1 . 2.426(3) yes
Cu1 Cl2 . 2.295(2) yes
Cu1 N6 . 2.168(6) yes
Cu1 N7 . 1.991(6) yes
Cu2 O1 . 1.930(5) yes
Cu2 Cl1 . 2.568(3) yes
Cu2 Cl3 . 2.300(2) yes
Cu2 N2 . 2.043(7) yes
Cu2 N3 . 2.012(6) yes
O1 H1 . 0.837(10) ?
N1 O2 . 1.234(9) ?
N1 O3 . 1.230(9) ?
N1 C1 . 1.472(11) ?
N2 C9 . 1.280(9) ?
N2 C10 . 1.480(9) ?
N3 C11 . 1.480(9) ?
N3 C12 . 1.257(9) ?
N4 O4 . 1.239(9) ?
N4 O5 . 1.237(8) ?
N4 C20 . 1.472(10) ?
C1 C2 . 1.383(11) ?
C1 C6 . 1.411(11) ?
C2 H2 . 0.950 ?
C2 C3 . 1.377(13) ?
C3 H3 . 0.950 ?
C3 C4 . 1.378(14) ?
C4 H4 . 0.950 ?
C4 C5 . 1.388(11) ?
C5 H5 . 0.950 ?
C5 C6 . 1.408(11) ?
C6 C7 . 1.463(10) ?
C7 H7 . 0.950 ?
C7 C8 . 1.360(10) ?
C8 H8 . 0.950 ?
C8 C9 . 1.444(10) ?
C9 H9 . 0.950 ?
C10 H10A . 0.990 ?
C10 H10B . 0.990 ?
C10 C11 . 1.543(12) ?
C11 H11A . 0.990 ?
C11 H11B . 0.990 ?
C12 H12 . 0.950 ?
C12 C13 . 1.448(10) ?
C13 H13 . 0.950 ?
C13 C14 . 1.346(10) ?
C14 H14 . 0.950 ?
C14 C15 . 1.482(10) ?
C15 C16 . 1.396(10) ?
C15 C20 . 1.396(11) ?
C16 H16 . 0.950 ?
C16 C17 . 1.401(11) ?
C17 H17 . 0.950 ?
C17 C18 . 1.405(12) ?
C18 H18 . 0.950 ?
C18 C19 . 1.392(11) ?
C19 H19 . 0.950 ?
C19 C20 . 1.397(11) ?
N5 O6 . 1.186(11) ?
N5 O7 . 1.176(9) ?
N5 C21 . 1.482(12) ?
N6 C29 . 1.280(9) ?
N6 C30 . 1.468(9) ?
N7 C31 . 1.458(9) ?
N7 C32 . 1.269(9) ?
N8 O8 . 1.234(8) ?
N8 O9 . 1.228(8) ?
N8 C40 . 1.471(9) ?
C21 C22 . 1.385(12) ?
C21 C26 . 1.406(12) ?
C22 H22 . 0.950 ?
C22 C23 . 1.359(15) ?
C23 H23 . 0.950 ?
C23 C24 . 1.411(15) ?
C24 H24 . 0.950 ?
C24 C25 . 1.403(12) ?
C25 H25 . 0.950 ?
C25 C26 . 1.370(11) ?
C26 C27 . 1.479(10) ?
C27 H27 . 0.950 ?
C27 C28 . 1.332(11) ?
C28 H28 . 0.950 ?
C28 C29 . 1.452(10) ?
C29 H29 . 0.950 ?
C30 H30A . 0.990 ?
C30 H30B . 0.990 ?
C30 C31 . 1.534(10) ?
C31 H31A . 0.990 ?
C31 H31B . 0.990 ?
C32 H32 . 0.950 ?
C32 C33 . 1.489(10) ?
C33 H33 . 0.950 ?
C33 C34 . 1.318(11) ?
C34 H34 . 0.950 ?
C34 C35 . 1.450(10) ?
C35 C36 . 1.399(10) ?
C35 C40 . 1.405(11) ?
C36 H36 . 0.950 ?
C36 C37 . 1.382(11) ?
C37 H37 . 0.950 ?
C37 C38 . 1.373(12) ?
C38 H38 . 0.950 ?
C38 C39 . 1.405(12) ?
C39 H39 . 0.950 ?
C39 C40 . 1.417(11) ?
C41 H41A . 0.990 ?
C41 H41B . 0.990 ?
C41 Cl4 . 1.790(12) ?
C41 Cl5 . 1.734(11) ?
C42 H42A . 0.990 ?
C42 H42B . 0.990 ?
C42 Cl6 . 1.774(11) ?
C42 Cl6 2 1.774(11) ?
C42' H42C . 0.990 ?
C42' H42D . 0.990 ?
C42' Cl6 . 1.79(2) ?
C42' Cl6 2 1.79(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 Cl2 . 0.837(10) 2.76(8) 3.027(6) 100(6) yes
C2 H2 O8 8_465 0.95 2.52 3.218(10) 130 yes
C4 H4 Cl2 4 0.95 2.73 3.633(9) 160 yes
C7 H7 O3 . 0.95 2.40 2.726(11) 100 yes
C8 H8 O1 . 0.95 2.64 3.300(9) 127 yes
C9 H9 Cl6 . 0.95 2.96 3.559(9) 122 yes
C10 H10B O7 6_566 0.99 2.51 3.219(12) 129 yes
C11 H11B Cl3 7_556 0.99 2.59 3.544(8) 162 yes
C13 H13 Cl3 . 0.95 2.97 3.502(8) 116 yes
C14 H14 O5 . 0.95 2.40 2.761(9) 102 yes
C27 H27 O7 . 0.95 2.38 2.754(11) 103 yes
C28 H28 O1 . 0.95 2.51 3.290(9) 140 yes
C30 H30B Cl2 4 0.99 2.93 3.579(7) 124 yes
C30 H30B Cl3 4 0.99 2.77 3.546(8) 136 yes
C33 H33 Cl1 . 0.95 2.95 3.584(9) 125 yes
C34 H34 O9 . 0.95 2.29 2.757(10) 109 yes
C41 H41A Cl1 . 0.99 2.88 3.869(11) 176 yes
C41 H41B Cl1 7_566 0.99 2.65 3.558(10) 153 yes
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_publ_flag
O2 N1 C1 C2 -32.0(12) ?
O2 N1 C1 C6 147.9(8) ?
O3 N1 C1 C2 144.1(9) ?
O3 N1 C1 C6 -36.0(13) ?
N1 C1 C2 C3 -180.0(7) ?
C6 C1 C2 C3 0.0(12) ?
C1 C2 C3 C4 -3.3(12) ?
C2 C3 C4 C5 3.2(13) ?
C3 C4 C5 C6 0.3(12) ?
C4 C5 C6 C1 -3.3(11) ?
C4 C5 C6 C7 177.6(7) ?
N1 C1 C6 C5 -176.8(7) ?
N1 C1 C6 C7 2.3(11) ?
C2 C1 C6 C5 3.2(11) ?
C2 C1 C6 C7 -177.7(7) ?
C1 C6 C7 C8 143.7(8) ?
C5 C6 C7 C8 -37.2(11) ?
C6 C7 C8 C9 177.8(7) ?
Cu2 N2 C9 C8 13.5(13) ?
C10 N2 C9 C8 175.7(7) ?
C7 C8 C9 N2 -179.7(8) ?
Cu2 N2 C10 C11 57.0(7) ?
C9 N2 C10 C11 -109.9(8) ?
Cu2 N3 C11 C10 15.0(8) ?
C12 N3 C11 C10 -166.2(7) ?
N2 C10 C11 N3 -47.0(8) yes
Cu2 N3 C12 C13 2.5(11) ?
C11 N3 C12 C13 -176.0(7) ?
N3 C12 C13 C14 173.5(7) ?
C12 C13 C14 C15 -173.1(6) ?
C13 C14 C15 C16 35.4(10) ?
C13 C14 C15 C20 -152.3(7) ?
C14 C15 C16 C17 174.1(7) ?
C20 C15 C16 C17 1.2(10) ?
C15 C16 C17 C18 0.0(11) ?
C16 C17 C18 C19 -1.2(12) ?
C17 C18 C19 C20 1.2(11) ?
C14 C15 C20 N4 7.7(11) ?
C14 C15 C20 C19 -173.6(7) ?
C16 C15 C20 N4 -179.9(6) ?
C16 C15 C20 C19 -1.2(11) ?
C18 C19 C20 N4 178.8(7) ?
C18 C19 C20 C15 0.0(11) ?
O4 N4 C20 C15 -151.6(8) ?
O4 N4 C20 C19 29.6(10) ?
O5 N4 C20 C15 24.0(11) ?
O5 N4 C20 C19 -154.8(7) ?
O6 N5 C21 C22 19.0(14) ?
O6 N5 C21 C26 -164.1(11) ?
O7 N5 C21 C22 -158.2(9) ?
O7 N5 C21 C26 18.8(13) ?
N5 C21 C22 C23 177.2(9) ?
C26 C21 C22 C23 0.4(15) ?
C21 C22 C23 C24 0.2(15) ?
C22 C23 C24 C25 -0.5(15) ?
C23 C24 C25 C26 0.4(14) ?
C24 C25 C26 C21 0.1(12) ?
C24 C25 C26 C27 179.0(8) ?
N5 C21 C26 C25 -177.1(8) ?
N5 C21 C26 C27 4.1(13) ?
C22 C21 C26 C25 -0.5(12) ?
C22 C21 C26 C27 -179.3(8) ?
C21 C26 C27 C28 -148.9(8) ?
C25 C26 C27 C28 32.4(12) ?
C26 C27 C28 C29 -177.4(7) ?
Cu1 N6 C29 C28 11.3(11) ?
C30 N6 C29 C28 -178.5(6) ?
C27 C28 C29 N6 169.9(7) ?
Cu1 N6 C30 C31 42.5(6) ?
C29 N6 C30 C31 -130.2(7) ?
Cu1 N7 C31 C30 33.9(7) ?
C32 N7 C31 C30 -153.4(7) ?
N6 C30 C31 N7 -50.9(8) yes
Cu1 N7 C32 C33 -7.3(10) ?
C31 N7 C32 C33 -179.0(6) ?
N7 C32 C33 C34 166.8(8) ?
C32 C33 C34 C35 -176.4(7) ?
C33 C34 C35 C36 28.6(11) ?
C33 C34 C35 C40 -153.6(8) ?
C34 C35 C36 C37 -180.0(8) ?
C40 C35 C36 C37 2.0(11) ?
C35 C36 C37 C38 -1.3(13) ?
C36 C37 C38 C39 0.0(14) ?
C37 C38 C39 C40 0.3(13) ?
C34 C35 C40 N8 2.4(11) ?
C34 C35 C40 C39 -179.5(7) ?
C36 C35 C40 N8 -179.8(6) ?
C36 C35 C40 C39 -1.7(11) ?
C38 C39 C40 N8 178.8(7) ?
C38 C39 C40 C35 0.5(12) ?
O8 N8 C40 C35 -165.2(7) ?
O8 N8 C40 C39 16.5(10) ?
O9 N8 C40 C35 14.2(10) ?
O9 N8 C40 C39 -164.1(7) ?

_cod_database_fobs_code 2020427
