#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:00:17 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179273 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/93/4319364.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_4319364
loop_
_publ_author_name
'Paul V. Bernhardt'
_publ_section_title
;
 Diverse Solid-State and Solution Structures within a Series of Hexaamine
 Dicopper(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1086
_journal_page_last               1092
_journal_paper_doi               10.1021/ic000928s
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C40 H100 Cl4 Cu4 N12 O26'
_chemical_formula_weight         1561.28
_chemical_name_systematic
; 
 ? 
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.250(7)
_cell_angle_beta                 90.068(8)
_cell_angle_gamma                105.081(8)
_cell_formula_units_Z            1
_cell_length_a                   9.4888(8)
_cell_length_b                   13.3530(10)
_cell_length_c                   15.3290(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_volume                     1750.5(3)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        XTAL3.2
_computing_molecular_graphics    PLATON
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       'omega-2thete 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  0.0854
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6552
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.69
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.105
_refine_diff_density_min         -0.822
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1231P)²+4.0767P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1891
_refine_ls_wR_factor_ref         0.2183
_reflns_number_gt                4042
_reflns_number_total             6144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000928s_2.cif
_cod_data_source_block           1236pb19
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+4.0767P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+4.0767P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1750.5(2)
_cod_database_code               4319364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.08123(8) 0.06334(6) 0.22164(5) 0.0401(3) Uani 1 d . . .
N1 N -0.0921(6) 0.1129(5) 0.1909(5) 0.0547(15) Uani 1 d . . .
N2 N 0.1578(7) 0.2178(4) 0.3164(4) 0.0487(14) Uani 1 d . . .
N3 N 0.2958(6) 0.0604(5) 0.2190(4) 0.0507(14) Uani 1 d . . .
Cu2 Cu 0.16474(8) 0.32206(6) 0.77412(5) 0.0391(3) Uani 1 d . . .
N4 N 0.3831(6) 0.3298(5) 0.7839(4) 0.0489(14) Uani 1 d . . .
N5 N 0.2085(6) 0.3827(5) 0.6707(4) 0.0471(13) Uani 1 d . . .
N6 N -0.0008(7) 0.3955(6) 0.7956(5) 0.0619(17) Uani 1 d . . .
C1 C 0.1398(9) 0.2085(6) 0.4089(5) 0.0512(17) Uani 1 d . . .
H1A H 0.1863 0.1533 0.4126 0.061 Uiso 1 d R . .
H1B H 0.0360 0.1809 0.4138 0.061 Uiso 1 d R . .
C2 C 0.2017(10) 0.3140(7) 0.4926(5) 0.062(2) Uani 1 d . . .
H2A H 0.1577 0.3712 0.4905 0.075 Uiso 1 d R . .
H2B H 0.3069 0.3408 0.4920 0.075 Uiso 1 d R . .
C3 C 0.1685(9) 0.2871(6) 0.5801(5) 0.0536(18) Uani 1 d . . .
H3A H 0.0641 0.2517 0.5749 0.064 Uiso 1 d R . .
H3B H 0.2190 0.2334 0.5821 0.064 Uiso 1 d R . .
C4 C -0.0803(12) 0.2219(8) 0.2610(8) 0.091(3) Uani 1 d . . .
H4A H -0.1293 0.2628 0.2359 0.109 Uiso 1 d R . .
H4B H -0.1305 0.2108 0.3134 0.109 Uiso 1 d R . .
C5 C 0.0693(11) 0.2859(7) 0.2964(7) 0.077(3) Uani 1 d . . .
H5A H 0.0721 0.3498 0.3521 0.092 Uiso 1 d R . .
H5B H 0.1127 0.3128 0.2486 0.092 Uiso 1 d R . .
C6 C 0.3128(9) 0.2563(7) 0.2995(6) 0.064(2) Uani 1 d . . .
H6A H 0.3638 0.3227 0.3513 0.077 Uiso 1 d R . .
H6B H 0.3167 0.2742 0.2432 0.077 Uiso 1 d R . .
C7 C 0.3849(9) 0.1675(8) 0.2890(6) 0.075(3) Uani 1 d . . .
H7A H 0.4816 0.1877 0.2689 0.090 Uiso 1 d R . .
H7B H 0.3963 0.1592 0.3488 0.090 Uiso 1 d R . .
C8 C -0.2336(11) 0.0424(11) 0.1919(13) 0.132(6) Uani 1 d . . .
H8A H -0.2440 0.0405 0.2536 0.198 Uiso 1 d R . .
H8B H -0.2424 -0.0312 0.1484 0.198 Uiso 1 d R . .
H8C H -0.3089 0.0701 0.1747 0.198 Uiso 1 d R . .
C9 C -0.0749(15) 0.1170(11) 0.0985(7) 0.104(4) Uani 1 d . . .
H9A H 0.0192 0.1656 0.0978 0.156 Uiso 1 d R . .
H9B H -0.1508 0.1434 0.0803 0.156 Uiso 1 d R . .
H9C H -0.0821 0.0434 0.0556 0.156 Uiso 1 d R . .
C10 C 0.3269(11) -0.0341(8) 0.2379(9) 0.088(3) Uani 1 d . . .
H10A H 0.3076 -0.0290 0.3006 0.133 Uiso 1 d R . .
H10B H 0.4279 -0.0320 0.2304 0.133 Uiso 1 d R . .
H10C H 0.2652 -0.1026 0.1945 0.133 Uiso 1 d R . .
C11 C 0.3248(10) 0.0530(8) 0.1226(6) 0.075(2) Uani 1 d . . .
H11A H 0.3047 0.1146 0.1113 0.112 Uiso 1 d R . .
H11B H 0.2631 -0.0153 0.0788 0.112 Uiso 1 d R . .
H11C H 0.4258 0.0552 0.1150 0.112 Uiso 1 d R . .
C12 C 0.4478(9) 0.3683(8) 0.7104(6) 0.070(2) Uani 1 d . . .
H12A H 0.4455 0.3049 0.6544 0.084 Uiso 1 d R . .
H12B H 0.5496 0.4104 0.7309 0.084 Uiso 1 d R . .
C13 C 0.3680(9) 0.4402(7) 0.6888(6) 0.059(2) Uani 1 d . . .
H13A H 0.3863 0.5107 0.7405 0.071 Uiso 1 d R . .
H13B H 0.4025 0.4552 0.6338 0.071 Uiso 1 d R . .
C14 C 0.1205(12) 0.4631(7) 0.6792(6) 0.074(3) Uani 1 d . . .
H14A H 0.1849 0.5374 0.7104 0.089 Uiso 0.47(2) d PR A 1
H14B H 0.0881 0.4575 0.6173 0.089 Uiso 0.47(2) d PR A 1
H14C H 0.1753 0.5363 0.7213 0.089 Uiso 0.53(2) d PR A 2
H14D H 0.1027 0.4676 0.6186 0.089 Uiso 0.53(2) d PR A 2
C15A C 0.047(3) 0.4850(18) 0.7606(15) 0.071(6) Uiso 0.47(2) d P A 1
H15A H -0.0385 0.5065 0.7479 0.086 Uiso 0.47(2) d PR A 1
H15B H 0.1108 0.5485 0.8098 0.086 Uiso 0.47(2) d PR A 1
C15B C -0.0169(17) 0.4296(13) 0.7147(11) 0.054(4) Uiso 0.53(2) d P A 2
H15C H -0.1019 0.3885 0.6692 0.065 Uiso 0.53(2) d PR A 2
H15D H -0.0294 0.5027 0.7475 0.065 Uiso 0.53(2) d PR A 2
C16 C 0.4132(10) 0.2241(8) 0.7765(8) 0.079(3) Uani 1 d . . .
H16A H 0.3762 0.1698 0.7154 0.119 Uiso 1 d R . .
H16B H 0.3652 0.1982 0.8229 0.119 Uiso 1 d R . .
H16C H 0.5169 0.2353 0.7862 0.119 Uiso 1 d R . .
C17 C 0.4408(10) 0.4095(8) 0.8782(6) 0.071(2) Uani 1 d . . .
H17A H 0.3938 0.3815 0.9238 0.106 Uiso 1 d R . .
H17B H 0.4216 0.4789 0.8854 0.106 Uiso 1 d R . .
H17C H 0.5447 0.4206 0.8870 0.106 Uiso 1 d R . .
C18A C -0.147(2) 0.3123(19) 0.7408(18) 0.082(7) Uiso 0.47(2) d P A 1
H18A H -0.1583 0.2634 0.6768 0.123 Uiso 0.47(2) d PR A 1
H18B H -0.2176 0.3543 0.7496 0.123 Uiso 0.47(2) d PR A 1
H18C H -0.1630 0.2694 0.7807 0.123 Uiso 0.47(2) d PR A 1
C18B C -0.140(2) 0.3311(19) 0.8073(19) 0.097(7) Uiso 0.53(2) d P A 2
H18D H -0.1786 0.2670 0.7518 0.146 Uiso 0.53(2) d PR A 2
H18E H -0.2066 0.3764 0.8210 0.146 Uiso 0.53(2) d PR A 2
H18F H -0.1280 0.3076 0.8587 0.146 Uiso 0.53(2) d PR A 2
C19A C -0.016(3) 0.441(2) 0.8935(15) 0.080(7) Uiso 0.47(2) d P A 1
H19A H -0.0488 0.3809 0.9164 0.120 Uiso 0.47(2) d PR A 1
H19B H -0.0877 0.4820 0.9027 0.120 Uiso 0.47(2) d PR A 1
H19C H 0.0759 0.4889 0.9268 0.120 Uiso 0.47(2) d PR A 1
C19B C 0.054(2) 0.4922(18) 0.8808(14) 0.082(6) Uiso 0.53(2) d P A 2
H19D H 0.1472 0.5364 0.8736 0.123 Uiso 0.53(2) d PR A 2
H19E H 0.0634 0.4676 0.9318 0.123 Uiso 0.53(2) d PR A 2
H19F H -0.0149 0.5361 0.8935 0.123 Uiso 0.53(2) d PR A 2
C20 C -0.0496(7) -0.1510(6) 0.1807(4) 0.0413(15) Uani 1 d . . .
O1 O 0.0029(5) -0.0868(4) 0.1361(3) 0.0474(11) Uani 1 d . . .
O2 O -0.0400(6) -0.1171(6) 0.2682(4) 0.0743(17) Uani 1 d . . .
O3 O -0.1141(5) -0.2529(4) 0.1337(3) 0.0472(11) Uani 1 d . . .
Cl1 Cl -0.4126(3) -0.7392(2) 0.04299(17) 0.0756(6) Uani 1 d . . .
O11A O -0.338(2) -0.768(2) 0.1047(17) 0.139(7) Uiso 0.56(2) d P B 1
O12A O -0.3338(19) -0.6588(16) 0.0099(12) 0.111(6) Uiso 0.56(2) d P B 1
O13A O -0.507(2) -0.6791(15) 0.0988(14) 0.120(7) Uiso 0.56(2) d P B 1
O14A O -0.517(2) -0.8352(15) -0.0244(13) 0.123(7) Uiso 0.56(2) d P B 1
O11B O -0.361(2) -0.7199(19) 0.1405(16) 0.102(7) Uiso 0.44(2) d P B 2
O12B O -0.304(3) -0.716(3) -0.018(2) 0.146(10) Uiso 0.44(2) d P B 2
O13B O -0.539(4) -0.717(3) 0.028(3) 0.208(16) Uiso 0.44(2) d P B 2
O14B O -0.416(4) -0.851(3) 0.002(2) 0.162(12) Uiso 0.44(2) d P B 2
Cl2 Cl 0.3002(2) 0.64311(19) 0.50080(15) 0.0678(6) Uani 1 d . . .
O21A O 0.2838(12) 0.5531(9) 0.4170(8) 0.136(3) Uiso 1 d . . .
O22A O 0.4295(14) 0.7273(9) 0.4941(8) 0.082(4) Uiso 0.62(2) d P C 1
O23A O 0.3151(18) 0.6448(14) 0.5930(12) 0.115(5) Uiso 0.62(2) d P C 1
O24A O 0.192(2) 0.7058(15) 0.5105(11) 0.130(7) Uiso 0.62(2) d P C 1
O21B O 0.155(3) 0.613(3) 0.5141(19) 0.135(11) Uiso 0.38(2) d P C 2
O22B O 0.371(3) 0.6056(18) 0.5621(15) 0.094(7) Uiso 0.38(2) d P C 2
O23B O 0.342(5) 0.731(3) 0.470(3) 0.194(16) Uiso 0.38(2) d P C 2
O4A O -0.8018(10) -0.6656(9) 0.0702(6) 0.073(4) Uani 0.594(14) d P D 1
O4B O -0.371(2) 0.0483(14) 0.477(2) 0.143(12) Uani 0.406(14) d P D 2
O5A O -0.1172(16) -0.0131(11) 0.4397(9) 0.116(5) Uani 0.653(16) d P E 1
O5B O -0.104(2) 0.0343(15) 0.5575(13) 0.086(8) Uani 0.347(16) d P E 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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Cu1 N2 177.0(2) . . ?
O1 Cu1 N1 93.6(2) . . ?
N2 Cu1 N1 86.5(2) . . ?
O1 Cu1 N3 95.4(2) . . ?
N2 Cu1 N3 85.8(2) . . ?
N1 Cu1 N3 153.2(3) . . ?
O1 Cu1 O2 53.83(18) . . ?
N2 Cu1 O2 123.2(2) . . ?
N1 Cu1 O2 104.9(2) . . ?
N3 Cu1 O2 100.8(2) . . ?
C8 N1 C9 109.8(10) . . ?
C8 N1 C4 107.5(9) . . ?
C9 N1 C4 112.1(8) . . ?
C8 N1 Cu1 115.5(6) . . ?
C9 N1 Cu1 105.0(6) . . ?
C4 N1 Cu1 107.1(5) . . ?
C1 N2 C6 113.8(6) . . ?
C1 N2 C5 112.7(6) . . ?
C6 N2 C5 110.9(7) . . ?
C1 N2 Cu1 106.6(4) . . ?
C6 N2 Cu1 105.4(4) . . ?
C5 N2 Cu1 106.8(4) . . ?
C11 N3 C10 110.2(7) . . ?
C11 N3 C7 111.5(7) . . ?
C10 N3 C7 109.9(7) . . ?
C11 N3 Cu1 102.6(5) . . ?
C10 N3 Cu1 115.2(5) . . ?
C7 N3 Cu1 107.3(5) . . ?
O3 Cu2 N5 175.6(2) 2_556 . ?
O3 Cu2 N6 94.5(2) 2_556 . ?
N5 Cu2 N6 86.0(2) . . ?
O3 Cu2 N4 95.4(2) 2_556 . ?
N5 Cu2 N4 86.1(2) . . ?
N6 Cu2 N4 151.4(3) . . ?
C12 N4 C17 112.7(6) . . ?
C12 N4 C16 110.7(7) . . ?
C17 N4 C16 107.1(7) . . ?
C12 N4 Cu2 107.0(5) . . ?
C17 N4 Cu2 104.7(5) . . ?
C16 N4 Cu2 114.5(5) . . ?
C13 N5 C3 113.1(6) . . ?
C13 N5 C14 111.0(6) . . ?
C3 N5 C14 111.9(6) . . ?
C13 N5 Cu2 104.6(4) . . ?
C3 N5 Cu2 107.8(4) . . ?
C14 N5 Cu2 107.9(4) . . ?
C18B N6 C19A 74.9(14) . . ?
C18B N6 C15A 134.7(14) . . ?
C19A N6 C15A 109.4(13) . . ?
C18B N6 C19B 109.4(13) . . ?
C19A N6 C19B 36.2(10) . . ?
C15A N6 C19B 77.3(12) . . ?
C18B N6 C15B 109.0(12) . . ?
C19A N6 C15B 134.9(12) . . ?
C15A N6 C15B 36.0(9) . . ?
C19B N6 C15B 110.9(11) . . ?
C18B N6 C18A 37.2(11) . . ?
C19A N6 C18A 110.9(14) . . ?
C15A N6 C18A 111.0(13) . . ?
C19B N6 C18A 140.6(13) . . ?
C15B N6 C18A 76.9(11) . . ?
C18B N6 Cu2 117.0(10) . . ?
C19A N6 Cu2 110.7(10) . . ?
C15A N6 Cu2 103.8(9) . . ?
C19B N6 Cu2 103.6(9) . . ?
C15B N6 Cu2 106.8(6) . . ?
C18A N6 Cu2 110.9(9) . . ?
N2 C1 C2 116.3(6) . . ?
C1 C2 C3 107.9(6) . . ?
N5 C3 C2 116.4(6) . . ?
C5 C4 N1 113.3(8) . . ?
C4 C5 N2 112.1(7) . . ?
C7 C6 N2 109.2(6) . . ?
C6 C7 N3 110.3(7) . . ?
N4 C12 C13 111.0(6) . . ?
C12 C13 N5 109.4(6) . . ?
C15A C14 C15B 37.1(9) . . ?
C15A C14 N5 113.5(10) . . ?
C15B C14 N5 110.9(8) . . ?
C14 C15A N6 116.9(15) . . ?
C14 C15B N6 112.7(11) . . ?
O2 C20 O3 119.5(7) . . ?
O2 C20 O1 122.2(7) . . ?
O3 C20 O1 118.3(6) . . ?
C20 O1 Cu1 110.3(4) . . ?
C20 O2 Cu2 78.4(5) . 2_556 ?
C20 O2 Cu1 73.6(5) . . ?
Cu2 O2 Cu1 151.9(2) 2_556 . ?
C20 O3 Cu2 105.3(4) . 2_556 ?
O13B Cl1 O12A 91.4(17) . . ?
O13B Cl1 O11A 142.6(19) . . ?
O12A Cl1 O11A 117.9(11) . . ?
O13B Cl1 O14B 114(2) . . ?
O12A Cl1 O14B 122.4(15) . . ?
O11A Cl1 O14B 70.8(14) . . ?
O13B Cl1 O12B 114(2) . . ?
O12A Cl1 O12B 35.1(11) . . ?
O11A Cl1 O12B 103.0(14) . . ?
O14B Cl1 O12B 88.0(18) . . ?
O13B Cl1 O13A 43.7(17) . . ?
O12A Cl1 O13A 99.4(11) . . ?
O11A Cl1 O13A 105.1(12) . . ?
O14B Cl1 O13A 135.3(14) . . ?
O12B Cl1 O13A 134.3(15) . . ?
O13B Cl1 O14A 68.0(17) . . ?
O12A Cl1 O14A 116.7(10) . . ?
O11A Cl1 O14A 112.1(11) . . ?
O14B Cl1 O14A 46.9(13) . . ?
O12B Cl1 O14A 99.3(14) . . ?
O13A Cl1 O14A 102.5(10) . . ?
O13B Cl1 O11B 118(2) . . ?
O12A Cl1 O11B 113.3(11) . . ?
O11A Cl1 O11B 31.0(10) . . ?
O14B Cl1 O11B 98.9(15) . . ?
O12B Cl1 O11B 117.9(14) . . ?
O13A Cl1 O11B 75.9(11) . . ?
O14A Cl1 O11B 129.4(10) . . ?
O21B Cl2 O23B 115(2) . . ?
O21B Cl2 O21A 93.3(13) . . ?
O23B Cl2 O21A 101.2(17) . . ?
O21B Cl2 O23A 81.0(13) . . ?
O23B Cl2 O23A 128(2) . . ?
O21A Cl2 O23A 128.3(9) . . ?
O21B Cl2 O22B 104.0(15) . . ?
O23B Cl2 O22B 134(2) . . ?
O21A Cl2 O22B 100.1(11) . . ?
O23A Cl2 O22B 35.3(8) . . ?
O21B Cl2 O24A 50.7(12) . . ?
O23B Cl2 O24A 66.2(18) . . ?
O21A Cl2 O24A 115.9(8) . . ?
O23A Cl2 O24A 99.8(10) . . ?
O22B Cl2 O24A 135.0(12) . . ?
O21B Cl2 O22A 149.4(13) . . ?
O23B Cl2 O22A 38.0(19) . . ?
O21A Cl2 O22A 104.7(6) . . ?
O23A Cl2 O22A 105.3(8) . . ?
O22B Cl2 O22A 97.1(10) . . ?
O24A Cl2 O22A 98.8(8) . . ?
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 O1 1.922(4) . ?
Cu1 N2 2.008(5) . ?
Cu1 N1 2.036(6) . ?
Cu1 N3 2.047(6) . ?
Cu1 O2 2.719(7) . ?
N1 C8 1.428(12) . ?
N1 C9 1.445(12) . ?
N1 C4 1.456(11) . ?
N2 C1 1.472(9) . ?
N2 C6 1.481(10) . ?
N2 C5 1.489(10) . ?
N3 C11 1.479(10) . ?
N3 C10 1.487(11) . ?
N3 C7 1.489(10) . ?
Cu2 O3 1.937(5) 2_556 ?
Cu2 N5 2.014(5) . ?
Cu2 N6 2.029(6) . ?
Cu2 N4 2.050(6) . ?
N4 C12 1.466(9) . ?
N4 C17 1.467(10) . ?
N4 C16 1.479(10) . ?
N5 C13 1.484(9) . ?
N5 C3 1.490(9) . ?
N5 C14 1.496(10) . ?
N6 C18B 1.43(2) . ?
N6 C19A 1.43(2) . ?
N6 C15A 1.44(2) . ?
N6 C19B 1.46(2) . ?
N6 C15B 1.483(16) . ?
N6 C18A 1.56(2) . ?
C1 C2 1.514(10) . ?
C2 C3 1.518(10) . ?
C4 C5 1.444(14) . ?
C6 C7 1.479(13) . ?
C12 C13 1.484(12) . ?
C14 C15A 1.41(2) . ?
C14 C15B 1.436(17) . ?
C20 O2 1.253(8) . ?
C20 O3 1.277(8) . ?
C20 O1 1.279(8) . ?
O2 Cu2 2.529(7) 2_556 ?
O3 Cu2 1.937(5) 2_556 ?
Cl1 O13B 1.35(4) . ?
Cl1 O12A 1.389(17) . ?
Cl1 O11A 1.39(2) . ?
Cl1 O14B 1.40(3) . ?
Cl1 O12B 1.44(3) . ?
Cl1 O13A 1.440(18) . ?
Cl1 O14A 1.454(19) . ?
Cl1 O11B 1.49(2) . ?
Cl2 O21B 1.37(3) . ?
Cl2 O23B 1.38(4) . ?
Cl2 O21A 1.398(11) . ?
Cl2 O23A 1.412(16) . ?
Cl2 O22B 1.44(2) . ?
Cl2 O24A 1.463(18) . ?
Cl2 O22A 1.464(12) . ?
