#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/27/2222799.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_2222799
loop_
_publ_author_name
'Li, Hong'
'Xie, Long Miao'
'Zhang, Shi Guo'
_publ_section_title
;
 Chlorido[2,2'-(oxydimethylene)dipyridine]copper(II)
 perchlorate--aquachlorido[2,2'-(oxydimethylene)dipyridine]copper(II)
 perchlorate (1/1)
;
_journal_coeditor_code           LH2860
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m933
_journal_paper_doi               10.1107/S1600536809027123
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Cu Cl (C12 H12 N2 O)] [Cu Cl (C12 H12 N2 O) (H2 O)] (Cl O4)2'
_chemical_formula_moiety
'C12 H12 Cl1 Cu1 N2 O1 + , C12 H14 Cl1 Cu1 N2 O2 + , 2Cl O4 -'
_chemical_formula_sum            'C24 H26 Cl4 Cu2 N4 O11'
_chemical_formula_weight         815.37
_chemical_name_systematic
;
Chlorido[2,2'-(oxydimethylene)dipyridine]copper(II) perchlorate--
aquachlorido[2,2'-(oxydimethylene)dipyridine]copper(II) perchlorate (1/1)
;
_space_group_IT_number           2
_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           SHELXL97
_cell_angle_alpha                97.174(3)
_cell_angle_beta                 112.031(3)
_cell_angle_gamma                106.851(3)
_cell_formula_units_Z            2
_cell_length_a                   10.997(2)
_cell_length_b                   12.882(3)
_cell_length_c                   12.913(3)
_cell_measurement_reflns_used    2082
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.7965
_cell_measurement_theta_min      2.202
_cell_volume                     1565.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8530
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.7085
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.010
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6009
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0618
_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)+(0.1088P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                4063
_reflns_number_total             6009
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2860.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (9
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (16 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1565.7(5)
_cod_database_code               2222799
_cod_database_fobs_code          2222799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6320(7) 0.2031(5) 1.2505(5) 0.0595(16) Uani d . 1 . .
H H1 0.7080 0.2218 1.2317 0.071 Uiso calc R 1 . .
C C2 0.6551(8) 0.2240(6) 1.3637(6) 0.078(2) Uani d . 1 . .
H H2 0.7464 0.2573 1.4224 0.093 Uiso calc R 1 . .
C C3 0.5399(10) 0.1947(7) 1.3902(6) 0.085(2) Uani d . 1 . .
H H3 0.5543 0.2069 1.4671 0.102 Uiso calc R 1 . .
C C4 0.4070(9) 0.1483(6) 1.3042(6) 0.073(2) Uani d . 1 . .
H H4 0.3296 0.1303 1.3211 0.088 Uiso calc R 1 . .
C C5 0.3891(7) 0.1283(5) 1.1908(5) 0.0507(14) Uani d . 1 . .
C C6 0.2451(6) 0.0723(5) 1.0915(5) 0.0567(15) Uani d . 1 . .
H H6A 0.2091 -0.0075 1.0855 0.068 Uiso calc R 1 . .
H H6B 0.1803 0.1047 1.1031 0.068 Uiso calc R 1 . .
C C7 0.1462(6) 0.0206(5) 0.8805(5) 0.0583(15) Uani d . 1 . .
H H7A 0.0685 0.0471 0.8607 0.070 Uiso calc R 1 . .
H H7B 0.1126 -0.0563 0.8852 0.070 Uiso calc R 1 . .
C C8 0.2003(6) 0.0257(5) 0.7912(5) 0.0499(13) Uani d . 1 . .
C C9 0.1103(7) -0.0147(6) 0.6740(6) 0.0661(17) Uani d . 1 . .
H H9 0.0131 -0.0438 0.6492 0.079 Uiso calc R 1 . .
C C10 0.1668(8) -0.0112(7) 0.5942(6) 0.074(2) Uani d . 1 . .
H H10 0.1084 -0.0395 0.5153 0.089 Uiso calc R 1 . .
C C11 0.3108(8) 0.0351(6) 0.6341(5) 0.0664(17) Uani d . 1 . .
H H11 0.3509 0.0395 0.5821 0.080 Uiso calc R 1 . .
C C12 0.3942(6) 0.0742(5) 0.7500(5) 0.0514(14) Uani d . 1 . .
H H12 0.4914 0.1050 0.7763 0.062 Uiso calc R 1 . .
C C13 0.1523(7) 0.3151(6) 0.6299(5) 0.0659(17) Uani d . 1 . .
H H13 0.1544 0.2623 0.5751 0.079 Uiso calc R 1 . .
C C14 0.2190(6) 0.3236(5) 0.7442(5) 0.0572(15) Uani d . 1 . .
H H14 0.2672 0.2757 0.7668 0.069 Uiso calc R 1 . .
C C15 0.0808(7) 0.3866(6) 0.5959(5) 0.073(2) Uani d . 1 . .
H H15 0.0355 0.3836 0.5180 0.088 Uiso calc R 1 . .
C C16 0.0780(7) 0.4616(6) 0.6790(5) 0.0682(18) Uani d . 1 . .
H H16 0.0288 0.5091 0.6576 0.082 Uiso calc R 1 . .
C C17 0.1485(6) 0.4672(5) 0.7953(5) 0.0500(13) Uani d . 1 . .
C C18 0.1488(7) 0.5490(5) 0.8875(5) 0.0558(14) Uani d . 1 . .
H H18A 0.2063 0.6247 0.8940 0.067 Uiso calc R 1 . .
H H18B 0.0536 0.5460 0.8689 0.067 Uiso calc R 1 . .
C C19 0.2582(7) 0.6040(5) 1.0978(5) 0.0579(15) Uani d . 1 . .
H H19A 0.1815 0.6096 1.1152 0.069 Uiso calc R 1 . .
H H19B 0.3072 0.6762 1.0898 0.069 Uiso calc R 1 . .
C C20 0.3576(6) 0.5727(5) 1.1929(5) 0.0489(13) Uani d . 1 . .
C C21 0.4126(7) 0.6304(6) 1.3080(5) 0.0646(17) Uani d . 1 . .
H H21 0.3854 0.6890 1.3279 0.077 Uiso calc R 1 . .
C C22 0.5060(7) 0.6021(6) 1.3923(6) 0.0704(18) Uani d . 1 . .
H H22 0.5467 0.6431 1.4693 0.084 Uiso calc R 1 . .
C C23 0.5389(7) 0.5114(6) 1.3611(5) 0.0645(17) Uani d . 1 . .
H H23 0.5995 0.4882 1.4172 0.077 Uiso calc R 1 . .
C C24 0.4815(6) 0.4558(5) 1.2464(5) 0.0555(15) Uani d . 1 . .
H H24 0.5037 0.3944 1.2257 0.067 Uiso calc R 1 . .
Cl Cl1 0.19499(15) 0.84371(14) 0.29265(13) 0.0570(4) Uani d . 1 . .
Cl Cl2 0.89001(17) 0.69411(16) 0.70403(14) 0.0648(4) Uani d . 1 . .
Cl Cl3 0.47655(15) 0.34451(11) 0.99732(12) 0.0504(4) Uani d . 1 . .
Cl Cl4 0.65816(14) 0.13410(12) 1.00771(12) 0.0496(3) Uani d . 1 . .
Cu Cu1 0.44927(6) 0.12094(6) 0.99775(5) 0.0443(2) Uani d . 1 . .
Cu Cu2 0.31420(7) 0.41888(6) 0.99518(5) 0.0482(2) Uani d . 1 . .
N N1 0.3943(5) 0.4871(4) 1.1630(4) 0.0453(10) Uani d . 1 . .
N N2 0.2185(5) 0.3987(4) 0.8269(4) 0.0483(11) Uani d . 1 . .
N N3 0.3399(5) 0.0696(4) 0.8284(4) 0.0455(10) Uani d . 1 . .
N N4 0.4983(5) 0.1550(4) 1.1649(4) 0.0492(11) Uani d . 1 . .
O O1 0.2589(4) 0.0900(3) 0.9887(3) 0.0487(9) Uani d . 1 . .
O O2 0.2049(4) 0.5195(3) 0.9940(3) 0.0533(10) Uani d . 1 . .
O O3 1.0211(5) 0.7169(5) 0.6997(5) 0.0934(16) Uani d . 1 . .
O O4 0.8206(10) 0.7530(10) 0.6406(10) 0.221(5) Uani d . 1 . .
O O5 0.9105(10) 0.7257(15) 0.8086(7) 0.335(10) Uani d . 1 . .
O O6 0.8156(9) 0.5888(7) 0.6593(12) 0.253(7) Uani d . 1 . .
O O7 0.1715(12) 0.7738(12) 0.3473(14) 0.304(9) Uani d . 1 . .
O O8 0.3380(7) 0.8819(6) 0.3202(8) 0.157(3) Uani d . 1 . .
O O9 0.1338(12) 0.7967(16) 0.1870(8) 0.356(12) Uani d . 1 . .
O O10 0.1404(10) 0.9200(9) 0.3042(11) 0.218(5) Uani d . 1 . .
O O11 0.1331(5) 0.2760(4) 0.9973(4) 0.0675(11) Uani d D 1 . .
H H11A 0.1292 0.3169 1.0566 0.101 Uiso d RD 1 . .
H H11B 0.0516 0.2676 0.9381 0.101 Uiso d RD 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_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 C1 C2 . . 120.2(6) ?
N4 C1 H1 . . 119.9 ?
C2 C1 H1 . . 119.9 ?
C1 C2 C3 . . 119.1(7) ?
C1 C2 H2 . . 120.5 ?
C3 C2 H2 . . 120.5 ?
C4 C3 C2 . . 120.2(6) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 118.6(7) ?
C3 C4 H4 . . 120.7 ?
C5 C4 H4 . . 120.7 ?
N4 C5 C4 . . 121.6(6) ?
N4 C5 C6 . . 117.1(5) ?
C4 C5 C6 . . 121.3(6) ?
O1 C6 C5 . . 107.2(5) ?
O1 C6 H6A . . 110.3 ?
C5 C6 H6A . . 110.3 ?
O1 C6 H6B . . 110.3 ?
C5 C6 H6B . . 110.3 ?
H6A C6 H6B . . 108.5 ?
O1 C7 C8 . . 108.0(5) ?
O1 C7 H7A . . 110.1 ?
C8 C7 H7A . . 110.1 ?
O1 C7 H7B . . 110.1 ?
C8 C7 H7B . . 110.1 ?
H7A C7 H7B . . 108.4 ?
N3 C8 C9 . . 121.3(5) ?
N3 C8 C7 . . 117.1(5) ?
C9 C8 C7 . . 121.6(6) ?
C8 C9 C10 . . 119.2(6) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C11 C10 C9 . . 118.8(6) ?
C11 C10 H10 . . 120.6 ?
C9 C10 H10 . . 120.6 ?
C12 C11 C10 . . 119.5(6) ?
C12 C11 H11 . . 120.2 ?
C10 C11 H11 . . 120.2 ?
N3 C12 C11 . . 122.0(6) ?
N3 C12 H12 . . 119.0 ?
C11 C12 H12 . . 119.0 ?
C14 C13 C15 . . 118.8(6) ?
C14 C13 H13 . . 120.6 ?
C15 C13 H13 . . 120.6 ?
N2 C14 C13 . . 122.7(6) ?
N2 C14 H14 . . 118.6 ?
C13 C14 H14 . . 118.6 ?
C16 C15 C13 . . 118.8(6) ?
C16 C15 H15 . . 120.6 ?
C13 C15 H15 . . 120.6 ?
C15 C16 C17 . . 120.2(6) ?
C15 C16 H16 . . 119.9 ?
C17 C16 H16 . . 119.9 ?
N2 C17 C16 . . 120.4(6) ?
N2 C17 C18 . . 118.3(5) ?
C16 C17 C18 . . 121.3(6) ?
O2 C18 C17 . . 107.8(5) ?
O2 C18 H18A . . 110.2 ?
C17 C18 H18A . . 110.2 ?
O2 C18 H18B . . 110.2 ?
C17 C18 H18B . . 110.2 ?
H18A C18 H18B . . 108.5 ?
O2 C19 C20 . . 107.9(4) ?
O2 C19 H19A . . 110.1 ?
C20 C19 H19A . . 110.1 ?
O2 C19 H19B . . 110.1 ?
C20 C19 H19B . . 110.1 ?
H19A C19 H19B . . 108.4 ?
N1 C20 C21 . . 120.4(5) ?
N1 C20 C19 . . 117.7(5) ?
C21 C20 C19 . . 121.9(5) ?
C22 C21 C20 . . 120.6(6) ?
C22 C21 H21 . . 119.7 ?
C20 C21 H21 . . 119.7 ?
C21 C22 C23 . . 118.5(6) ?
C21 C22 H22 . . 120.8 ?
C23 C22 H22 . . 120.8 ?
C24 C23 C22 . . 119.2(6) ?
C24 C23 H23 . . 120.4 ?
C22 C23 H23 . . 120.4 ?
N1 C24 C23 . . 122.1(6) ?
N1 C24 H24 . . 119.0 ?
C23 C24 H24 . . 119.0 ?
O7 Cl1 O9 . . 109.6(11) ?
O7 Cl1 O10 . . 111.8(7) ?
O9 Cl1 O10 . . 104.2(8) ?
O7 Cl1 O8 . . 108.2(6) ?
O9 Cl1 O8 . . 105.6(7) ?
O10 Cl1 O8 . . 117.1(6) ?
O5 Cl2 O6 . . 111.9(9) ?
O5 Cl2 O4 . . 108.8(9) ?
O6 Cl2 O4 . . 108.4(7) ?
O5 Cl2 O3 . . 109.3(5) ?
O6 Cl2 O3 . . 109.4(5) ?
O4 Cl2 O3 . . 108.9(5) ?
N3 Cu1 O1 . . 80.97(17) y
N3 Cu1 N4 . . 161.79(19) y
O1 Cu1 N4 . . 81.04(17) y
N3 Cu1 Cl4 . . 98.72(13) y
O1 Cu1 Cl4 . . 173.09(12) y
N4 Cu1 Cl4 . . 98.80(14) y
N2 Cu2 N1 . . 159.85(19) y
N2 Cu2 O2 . . 80.78(17) y
N1 Cu2 O2 . . 80.45(16) y
N2 Cu2 Cl3 . . 98.32(14) y
N1 Cu2 Cl3 . . 98.09(13) y
O2 Cu2 Cl3 . . 165.86(13) y
N2 Cu2 O11 . . 93.89(17) y
N1 Cu2 O11 . . 92.93(17) y
O2 Cu2 O11 . . 88.68(16) y
Cl3 Cu2 O11 . . 105.46(12) y
C20 N1 C24 . . 119.1(5) ?
C20 N1 Cu2 . . 115.3(4) ?
C24 N1 Cu2 . . 125.5(4) ?
C17 N2 C14 . . 119.1(5) ?
C17 N2 Cu2 . . 115.1(4) ?
C14 N2 Cu2 . . 125.8(4) ?
C8 N3 C12 . . 119.2(5) ?
C8 N3 Cu1 . . 115.0(4) ?
C12 N3 Cu1 . . 125.8(4) ?
C5 N4 C1 . . 120.3(5) ?
C5 N4 Cu1 . . 115.0(4) ?
C1 N4 Cu1 . . 124.6(4) ?
C7 O1 C6 . . 117.4(5) ?
C7 O1 Cu1 . . 115.1(3) ?
C6 O1 Cu1 . . 115.1(3) ?
C19 O2 C18 . . 117.2(4) ?
C19 O2 Cu2 . . 115.9(3) ?
C18 O2 Cu2 . . 115.2(3) ?
Cu2 O11 H11A . . 94.6 ?
Cu2 O11 H11B . . 109.4 ?
H11A O11 H11B . . 101.6 ?
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
C1 N4 . 1.360(7) ?
C1 C2 . 1.364(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.394(11) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.356(10) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.381(8) ?
C4 H4 . 0.9300 ?
C5 N4 . 1.328(7) ?
C5 C6 . 1.502(9) ?
C6 O1 . 1.430(6) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O1 . 1.426(7) ?
C7 C8 . 1.483(8) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 N3 . 1.335(7) ?
C8 C9 . 1.386(8) ?
C9 C10 . 1.388(10) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.376(9) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.360(8) ?
C11 H11 . 0.9300 ?
C12 N3 . 1.353(7) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.353(8) ?
C13 C15 . 1.386(9) ?
C13 H13 . 0.9300 ?
C14 N2 . 1.352(7) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.367(9) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.389(8) ?
C16 H16 . 0.9300 ?
C17 N2 . 1.336(7) ?
C17 C18 . 1.486(8) ?
C18 O2 . 1.430(6) ?
C18 H18A . 0.9700 ?
C18 H18B . 0.9700 ?
C19 O2 . 1.415(6) ?
C19 C20 . 1.496(8) ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 N1 . 1.340(7) ?
C20 C21 . 1.385(8) ?
C21 C22 . 1.360(9) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.377(9) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.370(8) ?
C23 H23 . 0.9300 ?
C24 N1 . 1.342(7) ?
C24 H24 . 0.9300 ?
Cl1 O7 . 1.239(8) ?
Cl1 O9 . 1.244(8) ?
Cl1 O10 . 1.313(7) ?
Cl1 O8 . 1.389(6) ?
Cl2 O5 . 1.273(7) ?
Cl2 O6 . 1.285(8) ?
Cl2 O4 . 1.360(8) ?
Cl2 O3 . 1.409(5) ?
Cl3 Cu2 . 2.2511(15) y
Cl4 Cu1 . 2.2067(14) y
Cu1 N3 . 1.968(4) y
Cu1 O1 . 1.970(3) y
Cu1 N4 . 1.973(4) y
Cu2 N2 . 1.970(4) y
Cu2 N1 . 1.972(4) y
Cu2 O2 . 2.005(4) y
Cu2 O11 . 2.298(4) y
O11 H11A . 0.8969 ?
O11 H11B . 0.8995 ?
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
O11 H11A O5 2_667 0.90 2.05 2.725(8) 131.4
O11 H11B O9 2_566 0.90 1.92 2.787(10) 162.7
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 C1 C2 C3 . . . . 0.5(10) ?
C1 C2 C3 C4 . . . . -1.4(11) ?
C2 C3 C4 C5 . . . . 1.7(11) ?
C3 C4 C5 N4 . . . . -1.1(10) ?
C3 C4 C5 C6 . . . . 177.2(6) ?
N4 C5 C6 O1 . . . . -16.3(7) ?
C4 C5 C6 O1 . . . . 165.4(5) ?
O1 C7 C8 N3 . . . . 13.7(7) ?
O1 C7 C8 C9 . . . . -167.1(5) ?
N3 C8 C9 C10 . . . . 1.2(9) ?
C7 C8 C9 C10 . . . . -177.9(6) ?
C8 C9 C10 C11 . . . . -1.6(10) ?
C9 C10 C11 C12 . . . . 1.2(10) ?
C10 C11 C12 N3 . . . . -0.3(10) ?
C15 C13 C14 N2 . . . . 0.2(10) ?
C14 C13 C15 C16 . . . . -1.2(10) ?
C13 C15 C16 C17 . . . . 1.4(10) ?
C15 C16 C17 N2 . . . . -0.6(9) ?
C15 C16 C17 C18 . . . . 179.2(6) ?
N2 C17 C18 O2 . . . . -11.5(7) ?
C16 C17 C18 O2 . . . . 168.8(5) ?
O2 C19 C20 N1 . . . . 10.1(7) ?
O2 C19 C20 C21 . . . . -171.0(5) ?
N1 C20 C21 C22 . . . . 0.8(9) ?
C19 C20 C21 C22 . . . . -178.0(6) ?
C20 C21 C22 C23 . . . . -3.2(10) ?
C21 C22 C23 C24 . . . . 2.7(10) ?
C22 C23 C24 N1 . . . . 0.3(10) ?
C21 C20 N1 C24 . . . . 2.1(8) ?
C19 C20 N1 C24 . . . . -179.0(5) ?
C21 C20 N1 Cu2 . . . . -177.1(4) ?
C19 C20 N1 Cu2 . . . . 1.8(6) ?
C23 C24 N1 C20 . . . . -2.7(8) ?
C23 C24 N1 Cu2 . . . . 176.4(4) ?
N2 Cu2 N1 C20 . . . . 12.5(8) ?
O2 Cu2 N1 C20 . . . . -9.0(4) ?
Cl3 Cu2 N1 C20 . . . . 156.7(4) ?
O11 Cu2 N1 C20 . . . . -97.2(4) ?
N2 Cu2 N1 C24 . . . . -166.6(5) ?
O2 Cu2 N1 C24 . . . . 171.8(5) ?
Cl3 Cu2 N1 C24 . . . . -22.4(5) ?
O11 Cu2 N1 C24 . . . . 83.7(5) ?
C16 C17 N2 C14 . . . . -0.5(8) ?
C18 C17 N2 C14 . . . . 179.8(5) ?
C16 C17 N2 Cu2 . . . . 179.3(4) ?
C18 C17 N2 Cu2 . . . . -0.4(7) ?
C13 C14 N2 C17 . . . . 0.6(9) ?
C13 C14 N2 Cu2 . . . . -179.1(5) ?
N1 Cu2 N2 C17 . . . . -13.2(8) ?
O2 Cu2 N2 C17 . . . . 8.4(4) ?
Cl3 Cu2 N2 C17 . . . . -157.4(4) ?
O11 Cu2 N2 C17 . . . . 96.4(4) ?
N1 Cu2 N2 C14 . . . . 166.6(5) ?
O2 Cu2 N2 C14 . . . . -171.9(5) ?
Cl3 Cu2 N2 C14 . . . . 22.4(5) ?
O11 Cu2 N2 C14 . . . . -83.8(5) ?
C9 C8 N3 C12 . . . . -0.3(8) ?
C7 C8 N3 C12 . . . . 178.8(5) ?
C9 C8 N3 Cu1 . . . . -179.5(4) ?
C7 C8 N3 Cu1 . . . . -0.3(6) ?
C11 C12 N3 C8 . . . . -0.2(8) ?
C11 C12 N3 Cu1 . . . . 178.9(4) ?
O1 Cu1 N3 C8 . . . . -9.1(4) ?
N4 Cu1 N3 C8 . . . . -0.1(8) ?
Cl4 Cu1 N3 C8 . . . . 163.9(4) ?
O1 Cu1 N3 C12 . . . . 171.7(5) ?
N4 Cu1 N3 C12 . . . . -179.2(5) ?
Cl4 Cu1 N3 C12 . . . . -15.2(5) ?
C4 C5 N4 C1 . . . . 0.1(8) ?
C6 C5 N4 C1 . . . . -178.2(5) ?
C4 C5 N4 Cu1 . . . . -179.3(5) ?
C6 C5 N4 Cu1 . . . . 2.3(6) ?
C2 C1 N4 C5 . . . . 0.1(9) ?
C2 C1 N4 Cu1 . . . . 179.6(5) ?
N3 Cu1 N4 C5 . . . . -0.5(8) ?
O1 Cu1 N4 C5 . . . . 8.5(4) ?
Cl4 Cu1 N4 C5 . . . . -164.5(4) ?
N3 Cu1 N4 C1 . . . . -180.0(5) ?
O1 Cu1 N4 C1 . . . . -170.9(5) ?
Cl4 Cu1 N4 C1 . . . . 16.1(5) ?
C8 C7 O1 C6 . . . . -161.6(4) ?
C8 C7 O1 Cu1 . . . . -21.1(6) ?
C5 C6 O1 C7 . . . . 163.5(4) ?
C5 C6 O1 Cu1 . . . . 23.1(5) ?
N3 Cu1 O1 C7 . . . . 17.4(4) ?
N4 Cu1 O1 C7 . . . . -159.8(4) ?
Cl4 Cu1 O1 C7 . . . . -70.6(10) ?
N3 Cu1 O1 C6 . . . . 158.8(4) ?
N4 Cu1 O1 C6 . . . . -18.4(4) ?
Cl4 Cu1 O1 C6 . . . . 70.8(11) ?
C20 C19 O2 C18 . . . . -158.7(5) ?
C20 C19 O2 Cu2 . . . . -17.4(6) ?
C17 C18 O2 C19 . . . . 159.6(5) ?
C17 C18 O2 Cu2 . . . . 18.0(6) ?
N2 Cu2 O2 C19 . . . . -157.4(4) ?
N1 Cu2 O2 C19 . . . . 15.3(4) ?
Cl3 Cu2 O2 C19 . . . . -69.9(6) ?
O11 Cu2 O2 C19 . . . . 108.5(4) ?
N2 Cu2 O2 C18 . . . . -15.2(4) ?
N1 Cu2 O2 C18 . . . . 157.4(4) ?
Cl3 Cu2 O2 C18 . . . . 72.2(6) ?
O11 Cu2 O2 C18 . . . . -109.4(4) ?
