#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210235.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_7210235
loop_
_publ_author_name
'Dorazco-González, Alejandro'
'Martinez-Vargas, Sergio'
'Hernández-Ortega, Simón'
'Valdés-Martínez, Jesús'
_publ_section_title
;
 Directed self-assembly of mono and dinuclear copper(ii) isophthalates
 into 1D polymeric structures. Design and an unusual cocrystallization
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5961
_journal_paper_doi               10.1039/c3ce00044c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C20 H38 Cu2 N5 O5, 0.5(Cl2 O8)'
_chemical_formula_sum            'C20 H38 Cl Cu2 N5 O9'
_chemical_formula_weight         655.08
_chemical_name_common
;
catena-(Diaqua-(mu-5-aminoisophtalato-O,O'')-bis-(N,N,N',N'-
tetramethylethylendia
;
_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                 120.4730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4967(15)
_cell_length_b                   15.6562(9)
_cell_length_c                   15.3494(9)
_cell_measurement_reflns_used    6825
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.59
_cell_volume                     5695.1(6)
_computing_cell_refinement       'SMART V 5.625 (Bruker, 1999)'
_computing_data_collection       'SMART V 5.625 (Bruker, 1999)'
_computing_data_reduction        'SAINT V 6.23A (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Smart APEX AXS CCD area detector'
_diffrn_measurement_method       'omega 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  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23495
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.6571
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'SHELXTL V 6.12 (Sheldrick, 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0450P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0973
_reflns_number_gt                3301
_reflns_number_total             5148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce00044c.txt
_cod_data_source_block           compound-4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7210235
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 0.341037(19) 0.04909(3) 0.18819(4) 0.03555(15) Uani 1 1 d . . .
Cu2 Cu 0.22972(2) -0.05688(3) 0.02365(3) 0.03692(15) Uani 1 1 d . . .
O1 O 0.19756(11) 0.04113(17) 0.0774(2) 0.0452(7) Uani 1 1 d . . .
O2 O 0.27073(11) 0.12725(16) 0.1675(2) 0.0455(7) Uani 1 1 d . . .
O3 O 0.33747(12) -0.05365(16) 0.2598(2) 0.0448(7) Uani 1 1 d . . .
O4 O 0.26511(12) -0.13317(16) 0.1435(2) 0.0487(8) Uani 1 1 d . . .
O5 O 0.30232(12) -0.00799(17) 0.0584(2) 0.0450(7) Uani 1 1 d D . .
H5 H 0.3229(15) -0.0511(17) 0.069(3) 0.054 Uiso 1 1 d D . .
N1 N 0.37748(16) 0.1375(2) 0.1367(3) 0.0524(10) Uani 1 1 d . . .
N2 N 0.39376(14) 0.1023(2) 0.3290(3) 0.0423(9) Uani 1 1 d . . .
N3 N 0.15798(15) -0.1316(2) -0.0291(3) 0.0479(9) Uani 1 1 d . . .
N4 N 0.19262(15) -0.0137(2) -0.1245(2) 0.0477(9) Uani 1 1 d . . .
N5 N 0.02944(18) 0.1982(3) 0.0458(4) 0.0814(15) Uani 1 1 d D . .
H5A H 0.013(2) 0.162(3) -0.005(3) 0.098 Uiso 1 1 d D . .
H5B H 0.009(2) 0.225(3) 0.067(4) 0.098 Uiso 1 1 d D . .
C1 C 0.4231(2) 0.1815(4) 0.2282(4) 0.0849(18) Uani 1 1 d . . .
H1A H 0.4581 0.1499 0.2536 0.102 Uiso 1 1 calc R . .
H1B H 0.4289 0.2383 0.2098 0.102 Uiso 1 1 calc R . .
C2 C 0.4089(2) 0.1880(3) 0.3074(4) 0.0755(16) Uani 1 1 d . . .
H2A H 0.3774 0.2268 0.2861 0.091 Uiso 1 1 calc R . .
H2B H 0.4409 0.2108 0.3683 0.091 Uiso 1 1 calc R . .
C3 C 0.3344(2) 0.2002(3) 0.0707(4) 0.0831(18) Uani 1 1 d . . .
H3A H 0.3515 0.2430 0.0501 0.125 Uiso 1 1 calc R . .
H3B H 0.3184 0.2267 0.1070 0.125 Uiso 1 1 calc R . .
H3C H 0.3051 0.1717 0.0121 0.125 Uiso 1 1 calc R . .
C4 C 0.4021(2) 0.0975(4) 0.0803(4) 0.0831(18) Uani 1 1 d . . .
H4A H 0.3724 0.0750 0.0175 0.125 Uiso 1 1 calc R . .
H4B H 0.4270 0.0520 0.1199 0.125 Uiso 1 1 calc R . .
H4C H 0.4230 0.1395 0.0670 0.125 Uiso 1 1 calc R . .
C5 C 0.3664(2) 0.1137(3) 0.3886(3) 0.0653(14) Uani 1 1 d . . .
H5D H 0.3504 0.0604 0.3926 0.098 Uiso 1 1 calc R . .
H5E H 0.3371 0.1557 0.3569 0.098 Uiso 1 1 calc R . .
H5F H 0.3938 0.1324 0.4554 0.098 Uiso 1 1 calc R . .
C6 C 0.44413(19) 0.0486(3) 0.3898(4) 0.0722(15) Uani 1 1 d . . .
H6A H 0.4631 0.0387 0.3526 0.108 Uiso 1 1 calc R . .
H6B H 0.4328 -0.0051 0.4042 0.108 Uiso 1 1 calc R . .
H6C H 0.4692 0.0773 0.4520 0.108 Uiso 1 1 calc R . .
C7 C 0.1153(2) -0.0913(3) -0.1262(4) 0.0658(14) Uani 1 1 d . . .
H7A H 0.0844 -0.1308 -0.1641 0.079 Uiso 1 1 calc R . .
H7B H 0.1002 -0.0404 -0.1124 0.079 Uiso 1 1 calc R . .
C8 C 0.1417(2) -0.0685(3) -0.1863(4) 0.0658(14) Uani 1 1 d . . .
H8A H 0.1148 -0.0379 -0.2466 0.079 Uiso 1 1 calc R . .
H8B H 0.1527 -0.1200 -0.2069 0.079 Uiso 1 1 calc R . .
C9 C 0.1705(2) -0.2210(3) -0.0446(4) 0.0663(15) Uani 1 1 d . . .
H9A H 0.1972 -0.2458 0.0194 0.099 Uiso 1 1 calc R . .
H9B H 0.1862 -0.2210 -0.0880 0.099 Uiso 1 1 calc R . .
H9C H 0.1364 -0.2539 -0.0752 0.099 Uiso 1 1 calc R . .
C10 C 0.1353(2) -0.1326(3) 0.0403(4) 0.0677(15) Uani 1 1 d . . .
H10A H 0.1027 -0.1690 0.0131 0.102 Uiso 1 1 calc R . .
H10B H 0.1249 -0.0757 0.0476 0.102 Uiso 1 1 calc R . .
H10C H 0.1636 -0.1538 0.1052 0.102 Uiso 1 1 calc R . .
C11 C 0.2297(2) -0.0209(3) -0.1672(4) 0.0753(16) Uani 1 1 d . . .
H11A H 0.2104 0.0002 -0.2353 0.113 Uiso 1 1 calc R . .
H11B H 0.2397 -0.0798 -0.1671 0.113 Uiso 1 1 calc R . .
H11C H 0.2634 0.0120 -0.1271 0.113 Uiso 1 1 calc R . .
C12 C 0.1770(2) 0.0775(3) -0.1304(4) 0.0730(16) Uani 1 1 d . . .
H12A H 0.1635 0.0982 -0.1978 0.110 Uiso 1 1 calc R . .
H12B H 0.2095 0.1099 -0.0836 0.110 Uiso 1 1 calc R . .
H12C H 0.1479 0.0835 -0.1138 0.110 Uiso 1 1 calc R . .
C13 C 0.18070(16) 0.1713(2) 0.1350(3) 0.0303(9) Uani 1 1 d . . .
C14 C 0.20378(16) 0.2426(2) 0.1972(3) 0.0340(9) Uani 1 1 d . . .
H14 H 0.2426 0.2513 0.2329 0.041 Uiso 1 1 calc R . .
C15 C 0.16757(17) 0.3008(2) 0.2049(3) 0.0355(10) Uani 1 1 d . . .
C16 C 0.10982(17) 0.2863(3) 0.1529(3) 0.0417(10) Uani 1 1 d . . .
H16 H 0.0859 0.3257 0.1573 0.050 Uiso 1 1 calc R . .
C17 C 0.08740(17) 0.2130(3) 0.0938(3) 0.0430(10) Uani 1 1 d . . .
C18 C 0.12336(16) 0.1571(2) 0.0849(3) 0.0369(10) Uani 1 1 d . . .
H18 H 0.1086 0.1090 0.0443 0.044 Uiso 1 1 calc R . .
C19 C 0.21959(18) 0.1084(2) 0.1256(3) 0.0343(9) Uani 1 1 d . . .
C20 C 0.19031(18) 0.3774(3) 0.2732(3) 0.0379(10) Uani 1 1 d . . .
Cl1 Cl -0.0159(7) 0.3624(12) 0.2260(13) 0.076(3) Uani 0.273(10) 1 d PDU A -1
O6 O -0.0114(7) 0.3542(12) 0.1373(10) 0.088(4) Uani 0.273(10) 1 d PDU A -1
O7 O -0.0738(7) 0.3838(11) 0.1922(17) 0.081(4) Uani 0.273(10) 1 d PDU A -1
O9 O -0.0001(10) 0.2877(11) 0.2829(16) 0.104(5) Uani 0.273(10) 1 d PDU A -1
O8 O 0.0178(8) 0.4345(9) 0.2815(13) 0.127(6) Uani 0.273(10) 1 d PDU A -1
Cl1A Cl -0.0114(9) 0.3622(14) 0.2345(15) 0.079(3) Uani 0.227(10) 1 d PDU A -2
O6A O 0.0310(8) 0.4176(14) 0.2374(16) 0.095(5) Uani 0.227(10) 1 d PDU A -2
O7A O 0.0106(11) 0.3275(13) 0.3340(19) 0.083(5) Uani 0.227(10) 1 d PDU A -2
O8A O -0.0618(8) 0.4062(16) 0.203(2) 0.086(5) Uani 0.227(10) 1 d PDU A -2
O9A O -0.0193(12) 0.2935(13) 0.167(2) 0.096(6) Uani 0.227(10) 1 d PDU A -2
Cl2 Cl 0.4920(2) 0.4092(3) 0.2870(5) 0.088(2) Uani 0.345(4) 1 d PDU B -1
O11 O 0.4606(5) 0.3940(9) 0.1826(8) 0.120(3) Uani 0.345(4) 1 d PDU B -1
O12 O 0.5373(5) 0.3536(8) 0.3328(10) 0.130(5) Uani 0.345(4) 1 d PDU B -1
O13 O 0.4576(5) 0.3939(8) 0.3339(10) 0.128(3) Uani 0.345(4) 1 d PDU B -1
O14 O 0.5040(5) 0.4974(5) 0.3020(9) 0.133(4) Uani 0.345(4) 1 d PDU B -1
Cl2A Cl 0.5046(6) 0.4283(10) 0.1733(12) 0.117(4) Uani 0.155(4) 1 d PDU B -2
O11A O 0.5016(10) 0.4763(14) 0.0917(14) 0.120(3) Uani 0.155(4) 1 d PDU B -2
O12A O 0.5169(11) 0.4850(16) 0.2527(17) 0.128(6) Uani 0.155(4) 1 d PDU B -2
O13A O 0.5486(10) 0.3665(14) 0.211(2) 0.128(3) Uani 0.155(4) 1 d PDU B -2
O14A O 0.4532(9) 0.3836(19) 0.136(2) 0.133(4) Uani 0.155(4) 1 d PDU B -2
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'
Cl Cl 0.1484 0.1585 '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'
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
O5 Cu1 O3 92.32(11) . .
O5 Cu1 N2 171.08(13) . .
O3 Cu1 N2 87.29(12) . .
O5 Cu1 N1 92.02(13) . .
O3 Cu1 N1 156.79(14) . .
N2 Cu1 N1 84.94(14) . .
O5 Cu1 O2 97.20(11) . .
O3 Cu1 O2 104.37(11) . .
N2 Cu1 O2 91.52(12) . .
N1 Cu1 O2 97.68(13) . .
O5 Cu2 O4 91.73(11) . .
O5 Cu2 N3 166.26(13) . .
O4 Cu2 N3 86.82(13) . .
O5 Cu2 N4 92.18(13) . .
O4 Cu2 N4 161.39(13) . .
N3 Cu2 N4 85.08(14) . .
O5 Cu2 O1 100.38(11) . .
O4 Cu2 O1 100.29(11) . .
N3 Cu2 O1 93.32(12) . .
N4 Cu2 O1 96.88(12) . .
C19 O1 Cu2 131.4(3) . .
C19 O2 Cu1 128.9(3) . .
C20 O3 Cu1 131.2(3) 4_545 .
C20 O4 Cu2 129.1(2) 4_545 .
Cu1 O5 Cu2 114.58(14) . .
Cu1 O5 H5 102(3) . .
Cu2 O5 H5 104(3) . .
C3 N1 C4 109.1(4) . .
C3 N1 C1 109.8(4) . .
C4 N1 C1 109.2(4) . .
C3 N1 Cu1 109.2(3) . .
C4 N1 Cu1 113.0(3) . .
C1 N1 Cu1 106.6(3) . .
C5 N2 C6 106.8(4) . .
C5 N2 C2 108.7(4) . .
C6 N2 C2 112.0(4) . .
C5 N2 Cu1 113.1(3) . .
C6 N2 Cu1 111.5(3) . .
C2 N2 Cu1 104.9(3) . .
C10 N3 C9 108.7(4) . .
C10 N3 C7 108.5(4) . .
C9 N3 C7 111.5(4) . .
C10 N3 Cu2 112.9(3) . .
C9 N3 Cu2 109.9(3) . .
C7 N3 Cu2 105.2(3) . .
C11 N4 C12 106.9(4) . .
C11 N4 C8 108.1(4) . .
C12 N4 C8 111.4(4) . .
C11 N4 Cu2 113.4(3) . .
C12 N4 Cu2 110.3(3) . .
C8 N4 Cu2 106.8(3) . .
C17 N5 H5A 121(4) . .
C17 N5 H5B 120(4) . .
H5A N5 H5B 119(5) . .
C2 C1 N1 111.3(4) . .
C2 C1 H1A 109.4 . .
N1 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
N1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C1 C2 N2 110.3(4) . .
C1 C2 H2A 109.6 . .
N2 C2 H2A 109.6 . .
C1 C2 H2B 109.6 . .
N2 C2 H2B 109.6 . .
H2A C2 H2B 108.1 . .
N1 C3 H3A 109.5 . .
N1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
N1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N1 C4 H4A 109.5 . .
N1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
N1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 H5D 109.5 . .
N2 C5 H5E 109.5 . .
H5D C5 H5E 109.5 . .
N2 C5 H5F 109.5 . .
H5D C5 H5F 109.5 . .
H5E C5 H5F 109.5 . .
N2 C6 H6A 109.5 . .
N2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
N2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 C7 N3 109.7(4) . .
C8 C7 H7A 109.7 . .
N3 C7 H7A 109.7 . .
C8 C7 H7B 109.7 . .
N3 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C7 C8 N4 109.9(4) . .
C7 C8 H8A 109.7 . .
N4 C8 H8A 109.7 . .
C7 C8 H8B 109.7 . .
N4 C8 H8B 109.7 . .
H8A C8 H8B 108.2 . .
N3 C9 H9A 109.5 . .
N3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N3 C10 H10A 109.5 . .
N3 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
N3 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N4 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
N4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N4 C12 H12A 109.5 . .
N4 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N4 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 120.4(3) . .
C18 C13 C19 120.4(3) . .
C14 C13 C19 119.2(3) . .
C13 C14 C15 118.9(4) . .
C13 C14 H14 120.6 . .
C15 C14 H14 120.6 . .
C16 C15 C14 120.1(4) . .
C16 C15 C20 118.8(4) . .
C14 C15 C20 121.1(4) . .
C15 C16 C17 120.5(4) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 N5 121.8(4) . .
C18 C17 C16 118.9(4) . .
N5 C17 C16 119.3(4) . .
C13 C18 C17 121.2(4) . .
C13 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
O2 C19 O1 125.7(4) . .
O2 C19 C13 117.5(3) . .
O1 C19 C13 116.7(4) . .
O4 C20 O3 126.7(4) 4 4
O4 C20 C15 116.7(3) 4 .
O3 C20 C15 116.5(4) 4 .
O9 Cl1 O8 112.7(10) . .
O9 Cl1 O6 111.8(10) . .
O8 Cl1 O6 107.1(9) . .
O9 Cl1 O7 111.0(9) . .
O8 Cl1 O7 107.1(10) . .
O6 Cl1 O7 106.9(10) . .
O8A Cl1A O7A 111.3(10) . .
O8A Cl1A O9A 111.2(10) . .
O7A Cl1A O9A 108.3(12) . .
O8A Cl1A O6A 111.2(12) . .
O7A Cl1A O6A 107.4(11) . .
O9A Cl1A O6A 107.4(11) . .
O12 Cl2 O11 110.4(6) . .
O12 Cl2 O14 117.2(8) . .
O11 Cl2 O14 108.0(6) . .
O12 Cl2 O13 106.6(6) . .
O11 Cl2 O13 110.8(8) . .
O14 Cl2 O13 103.6(6) . .
O12A Cl2A O14A 114.6(9) . .
O12A Cl2A O13A 107.4(7) . .
O14A Cl2A O13A 107.4(7) . .
O12A Cl2A O11A 108.1(7) . .
O14A Cl2A O11A 107.8(7) . .
O13A Cl2A O11A 111.6(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.937(3) .
Cu1 O3 1.979(3) .
Cu1 N2 2.070(3) .
Cu1 N1 2.085(3) .
Cu1 O2 2.171(3) .
Cu2 O5 1.943(3) .
Cu2 O4 1.985(3) .
Cu2 N3 2.073(3) .
Cu2 N4 2.077(3) .
Cu2 O1 2.135(3) .
O1 C19 1.252(4) .
O2 C19 1.249(4) .
O3 C20 1.269(4) 4_545
O4 C20 1.256(5) 4_545
O5 H5 0.843(10) .
N1 C3 1.475(6) .
N1 C4 1.482(5) .
N1 C1 1.495(6) .
N2 C5 1.461(5) .
N2 C6 1.478(5) .
N2 C2 1.491(5) .
N3 C10 1.482(6) .
N3 C9 1.490(5) .
N3 C7 1.491(6) .
N4 C11 1.471(5) .
N4 C12 1.481(5) .
N4 C8 1.498(6) .
N5 C17 1.395(6) .
N5 H5A 0.88(2) .
N5 H5B 0.89(2) .
C1 C2 1.456(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 H5D 0.9600 .
C5 H5E 0.9600 .
C5 H5F 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.480(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C18 1.377(5) .
C13 C14 1.395(5) .
C13 C19 1.514(5) .
C14 C15 1.397(5) .
C14 H14 0.9300 .
C15 C16 1.387(5) .
C15 C20 1.505(5) .
C16 C17 1.397(5) .
C16 H16 0.9300 .
C17 C18 1.378(5) .
C18 H18 0.9300 .
C20 O4 1.256(5) 4
C20 O3 1.269(4) 4
Cl1 O9 1.39(2) .
Cl1 O8 1.434(10) .
Cl1 O6 1.435(11) .
Cl1 O7 1.441(12) .
Cl1A O8A 1.40(2) .
Cl1A O7A 1.434(12) .
Cl1A O9A 1.434(12) .
Cl1A O6A 1.435(10) .
Cl2 O12 1.383(8) .
Cl2 O11 1.402(8) .
Cl2 O14 1.412(8) .
Cl2 O13 1.469(8) .
Cl2A O12A 1.403(8) .
Cl2A O14A 1.412(9) .
Cl2A O13A 1.424(9) .
Cl2A O11A 1.427(8) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A O13 0.88(2) 2.32(3) 3.168(13) 162(5) 8_455
N5 H5A O11A 0.88(2) 2.47(4) 3.29(2) 156(5) 7
N5 H5A O13 0.88(2) 2.32(3) 3.168(13) 162(5) 8_455
N5 H5B O9A 0.89(2) 2.30(3) 3.16(2) 163(5) .
N5 H5B O6 0.89(2) 2.48(4) 3.286(17) 150(5) .
N5 H5B O7A 0.89(2) 2.45(3) 3.283(19) 156(5) 2
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_site_symmetry_4
O5 Cu2 O1 C19 -5.4(4) .
O4 Cu2 O1 C19 88.3(3) .
N3 Cu2 O1 C19 175.7(3) .
N4 Cu2 O1 C19 -98.9(3) .
O5 Cu1 O2 C19 38.3(3) .
O3 Cu1 O2 C19 -55.9(3) .
N2 Cu1 O2 C19 -143.5(3) .
N1 Cu1 O2 C19 131.4(3) .
O5 Cu1 O3 C20 -12.3(4) 4_545
N2 Cu1 O3 C20 176.6(4) 4_545
N1 Cu1 O3 C20 -112.9(4) 4_545
O2 Cu1 O3 C20 85.8(4) 4_545
O5 Cu2 O4 C20 27.7(4) 4_545
N3 Cu2 O4 C20 -166.0(4) 4_545
N4 Cu2 O4 C20 129.7(4) 4_545
O1 Cu2 O4 C20 -73.2(4) 4_545
O3 Cu1 O5 Cu2 55.22(15) .
N2 Cu1 O5 Cu2 142.5(7) .
N1 Cu1 O5 Cu2 -147.58(16) .
O2 Cu1 O5 Cu2 -49.58(15) .
O4 Cu2 O5 Cu1 -60.78(15) .
N3 Cu2 O5 Cu1 -144.5(5) .
N4 Cu2 O5 Cu1 137.41(16) .
O1 Cu2 O5 Cu1 40.01(16) .
O5 Cu1 N1 C3 75.1(3) .
O3 Cu1 N1 C3 175.8(3) .
N2 Cu1 N1 C3 -113.3(3) .
O2 Cu1 N1 C3 -22.4(3) .
O5 Cu1 N1 C4 -46.4(3) .
O3 Cu1 N1 C4 54.3(5) .
N2 Cu1 N1 C4 125.2(3) .
O2 Cu1 N1 C4 -144.0(3) .
O5 Cu1 N1 C1 -166.4(3) .
O3 Cu1 N1 C1 -65.7(5) .
N2 Cu1 N1 C1 5.2(3) .
O2 Cu1 N1 C1 96.1(3) .
O5 Cu1 N2 C5 -150.7(7) .
O3 Cu1 N2 C5 -63.0(3) .
N1 Cu1 N2 C5 138.9(3) .
O2 Cu1 N2 C5 41.3(3) .
O5 Cu1 N2 C6 -30.3(10) .
O3 Cu1 N2 C6 57.4(3) .
N1 Cu1 N2 C6 -100.7(3) .
O2 Cu1 N2 C6 161.7(3) .
O5 Cu1 N2 C2 91.0(8) .
O3 Cu1 N2 C2 178.7(3) .
N1 Cu1 N2 C2 20.6(3) .
O2 Cu1 N2 C2 -77.0(3) .
O5 Cu2 N3 C10 144.0(5) .
O4 Cu2 N3 C10 59.8(3) .
N4 Cu2 N3 C10 -137.0(3) .
O1 Cu2 N3 C10 -40.4(3) .
O5 Cu2 N3 C9 22.4(7) .
O4 Cu2 N3 C9 -61.9(3) .
N4 Cu2 N3 C9 101.4(3) .
O1 Cu2 N3 C9 -162.0(3) .
O5 Cu2 N3 C7 -97.8(6) .
O4 Cu2 N3 C7 177.9(3) .
N4 Cu2 N3 C7 -18.8(3) .
O1 Cu2 N3 C7 77.8(3) .
O5 Cu2 N4 C11 39.2(3) .
O4 Cu2 N4 C11 -62.8(6) .
N3 Cu2 N4 C11 -127.3(3) .
O1 Cu2 N4 C11 139.9(3) .
O5 Cu2 N4 C12 -80.7(3) .
O4 Cu2 N4 C12 177.2(4) .
N3 Cu2 N4 C12 112.7(3) .
O1 Cu2 N4 C12 20.0(3) .
O5 Cu2 N4 C8 158.1(3) .
O4 Cu2 N4 C8 56.1(5) .
N3 Cu2 N4 C8 -8.4(3) .
O1 Cu2 N4 C8 -101.2(3) .
C3 N1 C1 C2 86.2(5) .
C4 N1 C1 C2 -154.3(5) .
Cu1 N1 C1 C2 -32.0(5) .
N1 C1 C2 N2 52.9(6) .
C5 N2 C2 C1 -165.9(4) .
C6 N2 C2 C1 76.4(5) .
Cu1 N2 C2 C1 -44.6(5) .
C10 N3 C7 C8 165.1(4) .
C9 N3 C7 C8 -75.2(5) .
Cu2 N3 C7 C8 44.0(4) .
N3 C7 C8 N4 -54.4(5) .
C11 N4 C8 C7 157.5(4) .
C12 N4 C8 C7 -85.3(5) .
Cu2 N4 C8 C7 35.2(5) .
C18 C13 C14 C15 -2.2(5) .
C19 C13 C14 C15 179.5(3) .
C13 C14 C15 C16 1.2(6) .
C13 C14 C15 C20 178.2(3) .
C14 C15 C16 C17 1.1(6) .
C20 C15 C16 C17 -176.0(4) .
C15 C16 C17 C18 -2.5(6) .
C15 C16 C17 N5 177.2(4) .
C14 C13 C18 C17 0.7(6) .
C19 C13 C18 C17 179.1(3) .
N5 C17 C18 C13 -178.1(4) .
C16 C17 C18 C13 1.6(6) .
Cu1 O2 C19 O1 -7.4(6) .
Cu1 O2 C19 C13 171.4(2) .
Cu2 O1 C19 O2 -11.8(6) .
Cu2 O1 C19 C13 169.3(2) .
C18 C13 C19 O2 175.5(3) .
C14 C13 C19 O2 -6.1(5) .
C18 C13 C19 O1 -5.5(5) .
C14 C13 C19 O1 172.8(3) .
C16 C15 C20 O4 138.9(4) 4
C14 C15 C20 O4 -38.2(5) 4
C16 C15 C20 O3 -41.5(5) 4
C14 C15 C20 O3 141.5(4) 4
