#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:05:23 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/27/7702759.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_7702759
loop_
_publ_author_name
'Dalai, Sudipta'
'Mukherjee, Partha Sarathi'
'Zangrando, Ennio'
'Lloret, Francesc'
'Chaudhuri, Nirmalendu Ray'
_publ_section_title
;
 A novel class of interpenetrated 3-D network of a dimeric
 cupric-tetracarboxylate unit
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              822
_journal_paper_doi               10.1039/b110015g
_journal_year                    2002
_chemical_formula_moiety
'?  (Cu2 4+) 2(C4 H2 O4 2-) (C10 H8 N2) 0.5(H2 O)'
_chemical_formula_sum            'C18 H13 Cu2 N2 O8.5'
_chemical_formula_weight         520.38
_chemical_name_systematic
;
bis-(fumarate-copper(II))-(4,4'-bipyridine) hemihydrated
;
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 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                 104.96(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.063(4)
_cell_length_b                   11.596(3)
_cell_length_c                   14.022(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2052.0(10)
_computing_cell_refinement       'MOSFLM (J. Appl. Cryst., 1993, 21, 67)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'MOSFLM (J. Appl. Cryst., 1993, 21, 67)'
_computing_molecular_graphics    'Ortep3/Windows (Farrugia,1997)'
_computing_publication_material  'WinGX 1.63 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4406
_diffrn_reflns_theta_full        29.07
_diffrn_reflns_theta_max         29.07
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    2.123
_exptl_absorpt_correction_T_max  0.9715
_exptl_absorpt_correction_T_min  0.8360
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         2809
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0555P)²+3.0855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                2149
_reflns_number_total             2809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110015g.txt
_cod_data_source_block           ind160
_cod_original_cell_volume        2052.1(10)
_cod_original_sg_symbol_H-M      C2/m
_cod_original_formula_sum        'C18 H13 Cu2 N2 O8.50'
_cod_database_code               7702759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.74244(4) 0.5000 0.10333(4) 0.03027(17) Uani 1 2 d S
Cu2 Cu 0.76583(4) 0.5000 0.29824(4) 0.03051(17) Uani 1 2 d S
N1 N 0.7410(3) 0.5000 -0.0504(3) 0.0392(9) Uani 1 2 d SD
C5 C 0.7836(9) 0.4142(8) -0.0894(6) 0.069(3) Uani 0.50 1 d PD
C6 C 0.7868(10) 0.4092(9) -0.1866(7) 0.069(3) Uani 0.50 1 d PD
C7 C 0.7491(4) 0.5000 -0.2469(3) 0.0402(10) Uani 1 2 d SD
C8 C 0.6998(11) 0.5857(10) -0.2080(7) 0.080(4) Uani 0.50 1 d PD
C9 C 0.6990(10) 0.5818(9) -0.1097(7) 0.074(3) Uani 0.50 1 d PD
N2 N 0.7682(4) 0.5000 0.4519(3) 0.0447(10) Uani 1 2 d SD
C10 C 0.8144(12) 0.4303(11) 0.5172(8) 0.140(8) Uani 0.50 1 d PD
C11 C 0.8103(17) 0.4254(13) 0.6118(8) 0.174(10) Uani 0.50 1 d PD
C12 C 0.7550(4) 0.5000 0.6480(3) 0.0433(11) Uani 1 2 d SD
C14 C 0.7207(15) 0.5820(10) 0.4880(7) 0.113(7) Uani 0.50 1 d PD
C13 C 0.7091(15) 0.5836(11) 0.5853(8) 0.111(6) Uani 0.50 1 d PD
O1A O 0.6515(8) 0.3693(13) 0.1010(12) 0.048(2) Uani 0.50 1 d P
O2A O 0.6768(5) 0.3600(6) 0.2641(5) 0.0453(15) Uani 0.50 1 d P
O3A O 0.3680(7) 0.1007(10) 0.1409(10) 0.047(2) Uani 0.50 1 d P
O4A O 0.3920(5) 0.0978(7) 0.3065(6) 0.0450(18) Uani 0.50 1 d P
C1A C 0.6306(6) 0.3293(7) 0.1774(6) 0.0371(15) Uani 0.50 1 d P
C2A C 0.5457(7) 0.2414(8) 0.1667(5) 0.0469(17) Uani 0.50 1 d P
C3A C 0.5110(6) 0.2054(7) 0.2404(6) 0.0413(15) Uani 0.50 1 d P
C4A C 0.4165(6) 0.1278(7) 0.2273(6) 0.0386(16) Uani 0.50 1 d P
O1B O 0.6199(7) 0.6051(13) 0.0993(11) 0.044(2) Uani 0.50 1 d P
O2B O 0.6377(6) 0.5951(7) 0.2615(6) 0.0513(17) Uani 0.50 1 d P
O3B O 0.3366(8) 0.8656(9) 0.1384(9) 0.046(2) Uani 0.50 1 d P
O4B O 0.3551(6) 0.8641(7) 0.2998(7) 0.0478(17) Uani 0.50 1 d P
C1B C 0.5924(6) 0.6271(7) 0.1756(6) 0.0388(16) Uani 0.50 1 d P
C2B C 0.4970(6) 0.7029(7) 0.1611(6) 0.0465(17) Uani 0.50 1 d P
C3B C 0.4637(7) 0.7405(7) 0.2362(5) 0.0434(15) Uani 0.50 1 d P
C4B C 0.3779(6) 0.8278(7) 0.2236(6) 0.0379(15) Uani 0.50 1 d P
O1W O 1.0000 0.2918(10) 0.5000 0.102(4) Uani 0.50 2 d SP
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'
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
O1A Cu1 O1A 104.2(6) . 6_565
O1A Cu1 O3B 166.8(6) . 8_565
O1A Cu1 O3B 73.9(4) 6_565 8_565
O1A Cu1 O3B 73.9(4) . 3_545
O1A Cu1 O3B 166.8(6) 6_565 3_545
O3B Cu1 O3B 104.8(5) 8_565 3_545
O1A Cu1 O3A 160.1(5) . 3
O1A Cu1 O3A 90.3(4) 6_565 3
O3B Cu1 O3A 16.4(3) 8_565 3
O3B Cu1 O3A 88.8(4) 3_545 3
O1A Cu1 O3A 90.3(4) . 8
O1A Cu1 O3A 160.1(5) 6_565 8
O3B Cu1 O3A 88.8(4) 8_565 8
O3B Cu1 O3A 16.4(3) 3_545 8
O3A Cu1 O3A 72.6(5) 3 8
O1A Cu1 O1B 14.6(5) . 6_565
O1A Cu1 O1B 89.6(4) 6_565 6_565
O3B Cu1 O1B 159.0(5) 8_565 6_565
O3B Cu1 O1B 88.2(4) 3_545 6_565
O3A Cu1 O1B 166.6(6) 3 6_565
O3A Cu1 O1B 104.6(4) 8 6_565
O1A Cu1 O1B 89.6(4) . .
O1A Cu1 O1B 14.6(5) 6_565 .
O3B Cu1 O1B 88.2(4) 8_565 .
O3B Cu1 O1B 159.0(5) 3_545 .
O3A Cu1 O1B 104.6(4) 3 .
O3A Cu1 O1B 166.6(6) 8 .
O1B Cu1 O1B 75.0(6) 6_565 .
O1A Cu1 N1 97.9(5) . .
O1A Cu1 N1 97.9(5) 6_565 .
O3B Cu1 N1 95.4(4) 8_565 .
O3B Cu1 N1 95.4(4) 3_545 .
O3A Cu1 N1 93.4(4) 3 .
O3A Cu1 N1 93.4(4) 8 .
O1B Cu1 N1 99.9(4) 6_565 .
O1B Cu1 N1 99.9(4) . .
O1A Cu1 Cu2 85.7(5) . .
O1A Cu1 Cu2 85.7(5) 6_565 .
O3B Cu1 Cu2 81.1(4) 8_565 .
O3B Cu1 Cu2 81.1(4) 3_545 .
O3A Cu1 Cu2 81.9(4) 3 .
O3A Cu1 Cu2 81.9(4) 8 .
O1B Cu1 Cu2 84.7(4) 6_565 .
O1B Cu1 Cu2 84.7(4) . .
N1 Cu1 Cu2 174.15(11) . .
O4B Cu2 O4B 107.3(5) 8_565 3_545
O4B Cu2 O2B 157.2(3) 8_565 6_565
O4B Cu2 O2B 90.9(3) 3_545 6_565
O4B Cu2 O2B 90.9(3) 8_565 .
O4B Cu2 O2B 157.2(3) 3_545 .
O2B Cu2 O2B 68.5(5) 6_565 .
O4B Cu2 O4A 18.8(2) 8_565 3
O4B Cu2 O4A 88.6(4) 3_545 3
O2B Cu2 O4A 168.5(3) 6_565 3
O2B Cu2 O4A 109.6(3) . 3
O4B Cu2 O4A 88.6(4) 8_565 8
O4B Cu2 O4A 18.8(2) 3_545 8
O2B Cu2 O4A 109.6(3) 6_565 8
O2B Cu2 O4A 168.5(3) . 8
O4A Cu2 O4A 69.9(4) 3 8
O4B Cu2 O2A 166.6(3) 8_565 .
O4B Cu2 O2A 69.7(3) 3_545 .
O2B Cu2 O2A 21.2(2) 6_565 .
O2B Cu2 O2A 89.4(4) . .
O4A Cu2 O2A 155.6(3) 3 .
O4A Cu2 O2A 88.4(3) 8 .
O4B Cu2 O2A 69.7(3) 8_565 6_565
O4B Cu2 O2A 166.6(3) 3_545 6_565
O2B Cu2 O2A 89.4(4) 6_565 6_565
O2B Cu2 O2A 21.2(2) . 6_565
O4A Cu2 O2A 88.4(3) 3 6_565
O4A Cu2 O2A 155.6(3) 8 6_565
O2A Cu2 O2A 110.0(4) . 6_565
O4B Cu2 N2 97.7(3) 8_565 .
O4B Cu2 N2 97.7(3) 3_545 .
O2B Cu2 N2 93.1(2) 6_565 .
O2B Cu2 N2 93.1(2) . .
O4A Cu2 N2 98.4(3) 3 .
O4A Cu2 N2 98.4(3) 8 .
O2A Cu2 N2 95.6(2) . .
O2A Cu2 N2 95.6(2) 6_565 .
O4B Cu2 Cu1 85.5(3) 8_565 .
O4B Cu2 Cu1 85.5(3) 3_545 .
O2B Cu2 Cu1 82.3(2) 6_565 .
O2B Cu2 Cu1 82.3(2) . .
O4A Cu2 Cu1 86.2(3) 3 .
O4A Cu2 Cu1 86.2(3) 8 .
O2A Cu2 Cu1 81.3(2) . .
O2A Cu2 Cu1 81.3(2) 6_565 .
N2 Cu2 Cu1 174.47(12) . .
C9 N1 C9 94.9(11) 6_565 .
C9 N1 C5 116.1(6) 6_565 6_565
C9 N1 C5 48.3(7) . 6_565
C9 N1 C5 48.3(7) 6_565 .
C9 N1 C5 116.1(6) . .
C5 N1 C5 97.3(9) 6_565 .
C9 N1 Cu1 122.7(4) 6_565 .
C9 N1 Cu1 122.7(4) . .
C5 N1 Cu1 121.2(4) 6_565 .
C5 N1 Cu1 121.2(4) . .
C9 C5 N1 64.0(8) 6_565 .
C9 C5 C6 91.8(9) 6_565 .
N1 C5 C6 124.3(8) . .
C9 C5 C8 52.6(8) 6_565 6_565
N1 C5 C8 99.6(8) . 6_565
C6 C5 C8 39.2(6) . 6_565
C9 C5 C5 87.5(9) 6_565 6_565
N1 C5 C5 41.3(4) . 6_565
C6 C5 C5 92.4(6) . 6_565
C8 C5 C5 90.0(5) 6_565 6_565
C8 C6 C7 66.8(8) 6_565 .
C8 C6 C5 88.6(9) 6_565 .
C7 C6 C5 119.0(8) . .
C8 C6 C9 51.4(7) 6_565 6_565
C7 C6 C9 98.4(7) . 6_565
C5 C6 C9 37.2(5) . 6_565
C6 C7 C6 101.4(10) . 6_565
C6 C7 C8 116.5(6) . .
C6 C7 C8 47.5(7) 6_565 .
C6 C7 C8 47.5(7) . 6_565
C6 C7 C8 116.5(6) 6_565 6_565
C8 C7 C8 92.9(12) . 6_565
C6 C7 C12 120.7(4) . 1_554
C6 C7 C12 120.7(4) 6_565 1_554
C8 C7 C12 122.7(5) . 1_554
C8 C7 C12 122.7(5) 6_565 1_554
C6 C8 C7 65.7(8) 6_565 .
C6 C8 C9 90.1(10) 6_565 .
C7 C8 C9 119.8(8) . .
C6 C8 C5 52.2(7) 6_565 6_565
C7 C8 C5 97.8(7) . 6_565
C9 C8 C5 37.9(6) . 6_565
C6 C8 C8 93.0(9) 6_565 6_565
C7 C8 C8 43.5(6) . 6_565
C9 C8 C8 88.1(7) . 6_565
C5 C8 C8 90.0(5) 6_565 6_565
C5 C9 N1 67.7(8) 6_565 .
C5 C9 C8 89.5(10) 6_565 .
N1 C9 C8 123.9(8) . .
C5 C9 C6 51.0(7) 6_565 6_565
N1 C9 C6 101.6(7) . 6_565
C8 C9 C6 38.4(7) . 6_565
C5 C9 C9 92.5(9) 6_565 6_565
N1 C9 C9 42.6(6) . 6_565
C8 C9 C9 91.9(7) . 6_565
C6 C9 C9 93.4(5) 6_565 6_565
C10 N2 C10 80.3(13) . 6_565
C10 N2 C14 55.6(9) . 6_565
C10 N2 C14 112.0(7) 6_565 6_565
C10 N2 C14 112.0(7) . .
C10 N2 C14 55.6(9) 6_565 .
C14 N2 C14 93.4(14) 6_565 .
C10 N2 Cu2 127.8(6) . .
C10 N2 Cu2 127.8(6) 6_565 .
C14 N2 Cu2 120.2(4) 6_565 .
C14 N2 Cu2 120.2(4) . .
C14 C10 N2 64.5(8) 6_565 .
C14 C10 C11 92.0(12) 6_565 .
N2 C10 C11 127.9(11) . .
C14 C10 C10 96.9(10) 6_565 6_565
N2 C10 C10 49.8(7) . 6_565
C11 C10 C10 92.5(7) . 6_565
C14 C10 C13 48.8(9) 6_565 6_565
N2 C10 C13 98.6(9) . 6_565
C11 C10 C13 43.2(8) . 6_565
C10 C10 C13 95.0(6) 6_565 6_565
C13 C11 C12 62.4(9) 6_565 .
C13 C11 C10 91.0(11) 6_565 .
C12 C11 C10 121.4(10) . .
C13 C11 C11 94.7(10) 6_565 6_565
C12 C11 C11 48.7(9) . 6_565
C10 C11 C11 87.5(7) . 6_565
C13 C11 C14 50.3(9) 6_565 6_565
C12 C11 C14 96.7(10) . 6_565
C10 C11 C14 40.8(7) . 6_565
C11 C11 C14 92.7(6) 6_565 6_565
C11 C12 C11 82.7(17) 6_565 .
C11 C12 C13 114.9(7) 6_565 6_565
C11 C12 C13 57.8(10) . 6_565
C11 C12 C13 57.8(10) 6_565 .
C11 C12 C13 114.9(7) . .
C13 C12 C13 92.5(14) 6_565 .
C11 C12 C7 123.8(5) 6_565 1_556
C11 C12 C7 123.8(5) . 1_556
C13 C12 C7 121.2(5) 6_565 1_556
C13 C12 C7 121.2(5) . 1_556
C10 C14 N2 59.9(9) 6_565 .
C10 C14 C13 91.5(12) 6_565 .
N2 C14 C13 124.3(8) . .
C10 C14 C11 47.2(8) 6_565 6_565
N2 C14 C11 94.7(9) . 6_565
C13 C14 C11 44.4(9) . 6_565
C10 C14 C14 83.1(10) 6_565 6_565
N2 C14 C14 43.3(7) . 6_565
C13 C14 C14 90.8(7) . 6_565
C11 C14 C14 87.3(6) 6_565 6_565
C11 C13 C12 59.8(8) 6_565 .
C11 C13 C14 85.4(13) 6_565 .
C12 C13 C14 118.9(9) . .
C11 C13 C10 45.8(8) 6_565 6_565
C12 C13 C10 90.5(8) . 6_565
C14 C13 C10 39.6(8) . 6_565
C11 C13 C13 85.3(10) 6_565 6_565
C12 C13 C13 43.8(7) . 6_565
C14 C13 C13 89.2(7) . 6_565
C10 C13 C13 85.0(6) 6_565 6_565
O1B O1A C1A 84(3) 6_565 .
O1B O1A C1B 56(3) 6_565 6_565
C1A O1A C1B 29.1(5) . 6_565
O1B O1A Cu1 92(4) 6_565 .
C1A O1A Cu1 123.0(11) . .
C1B O1A Cu1 114.0(10) 6_565 .
O2B O2A C1A 89.9(11) 6_565 .
O2B O2A C1B 60.5(10) 6_565 6_565
C1A O2A C1B 29.4(4) . 6_565
O2B O2A Cu2 77.6(10) 6_565 .
C1A O2A Cu2 124.7(6) . .
C1B O2A Cu2 113.2(5) 6_565 .
O3B O3A C4A 94(3) 6_565 .
O3B O3A C4B 63(2) 6_565 6_565
C4A O3A C4B 30.5(5) . 6_565
O3B O3A Cu1 81(2) 6_565 3_445
C4A O3A Cu1 125.8(9) . 3_445
C4B O3A Cu1 117.6(7) 6_565 3_445
O4B O4A C4A 91.9(15) 6_565 .
O4B O4A C4B 61.9(14) 6_565 6_565
C4A O4A C4B 30.0(4) . 6_565
O4B O4A Cu2 78.7(13) 6_565 3_445
C4A O4A Cu2 119.7(6) . 3_445
C4B O4A Cu2 111.7(5) 6_565 3_445
C1B C1A O1A 90.7(12) 6_565 .
C1B C1A O2A 89.4(11) 6_565 .
O1A C1A O2A 124.1(10) . .
C1B C1A O1B 68.5(11) 6_565 6_565
O1A C1A O1B 22.5(6) . 6_565
O2A C1A O1B 124.2(10) . 6_565
C1B C1A O2B 59.5(10) 6_565 6_565
O1A C1A O2B 119.0(10) . 6_565
O2A C1A O2B 29.9(4) . 6_565
O1B C1A O2B 107.3(9) 6_565 6_565
C1B C1A C2A 89.2(11) 6_565 .
O1A C1A C2A 119.1(9) . .
O2A C1A C2A 116.8(7) . .
O1B C1A C2A 113.5(8) 6_565 .
O2B C1A C2A 112.7(7) 6_565 .
C1B C1A C2B 58.3(9) 6_565 6_565
O1A C1A C2B 113.4(8) . 6_565
O2A C1A C2B 113.7(7) . 6_565
O1B C1A C2B 97.3(7) 6_565 6_565
O2B C1A C2B 95.0(6) 6_565 6_565
C2A C1A C2B 31.0(4) . 6_565
C2B C2A C3A 85.2(9) 6_565 .
C2B C2A C1A 90.5(9) 6_565 .
C3A C2A C1A 123.0(7) . .
C2B C2A C1B 64.9(8) 6_565 6_565
C3A C2A C1B 116.0(7) . 6_565
C1A C2A C1B 25.6(3) . 6_565
C2B C2A C3B 53.2(8) 6_565 6_565
C3A C2A C3B 32.0(4) . 6_565
C1A C2A C3B 116.0(7) . 6_565
C1B C2A C3B 97.1(6) 6_565 6_565
C3B C3A C2A 95.9(9) 6_565 .
C3B C3A C4A 82.9(8) 6_565 .
C2A C3A C4A 122.6(7) . .
C3B C3A C2B 59.8(8) 6_565 6_565
C2A C3A C2B 36.1(5) . 6_565
C4A C3A C2B 113.0(6) . 6_565
C3B C3A C4B 58.9(7) 6_565 6_565
C2A C3A C4B 120.4(7) . 6_565
C4A C3A C4B 24.0(3) . 6_565
C2B C3A C4B 97.4(6) 6_565 6_565
C4B C4A O3A 86.5(11) 6_565 .
C4B C4A O4A 85.9(11) 6_565 .
O3A C4A O4A 126.3(9) . .
C4B C4A O3B 63.0(10) 6_565 6_565
O3A C4A O3B 23.5(5) . 6_565
O4A C4A O3B 119.3(8) . 6_565
C4B C4A O4B 59.7(10) 6_565 6_565
O3A C4A O4B 117.4(8) . 6_565
O4A C4A O4B 26.2(4) . 6_565
O3B C4A O4B 101.5(7) 6_565 6_565
C4B C4A C3A 97.0(11) 6_565 .
O3A C4A C3A 117.6(8) . .
O4A C4A C3A 116.0(7) . .
O3B C4A C3A 118.4(8) 6_565 .
O4B C4A C3A 117.5(7) 6_565 .
C4B C4A C3B 65.1(10) 6_565 6_565
O3A C4A C3B 113.2(8) . 6_565
O4A C4A C3B 111.1(7) . 6_565
O3B C4A C3B 101.3(7) 6_565 6_565
O4B C4A C3B 98.7(7) 6_565 6_565
C3A C4A C3B 31.8(4) . 6_565
O1A O1B C1B 105(4) 6_565 .
O1A O1B C1A 73(3) 6_565 6_565
C1B O1B C1A 32.0(5) . 6_565
O1A O1B Cu1 74(3) 6_565 .
C1B O1B Cu1 120.6(10) . .
C1A O1B Cu1 114.7(8) 6_565 .
O2A O2B C1B 89.3(11) 6_565 .
O2A O2B C1A 60.3(10) 6_565 6_565
C1B O2B C1A 29.1(4) . 6_565
O2A O2B Cu2 81.2(10) 6_565 .
C1B O2B Cu2 125.4(6) . .
C1A O2B Cu2 115.1(5) 6_565 .
O3A O3B C4B 93(3) 6_565 .
O3A O3B C4A 63(2) 6_565 6_565
C4B O3B C4A 30.4(5) . 6_565
O3A O3B Cu1 82(2) 6_565 3_455
C4B O3B Cu1 126.9(9) . 3_455
C4A O3B Cu1 116.8(8) 6_565 3_455
O4A O4B C4B 91.2(16) 6_565 .
O4A O4B C4A 61.9(14) 6_565 6_565
C4B O4B C4A 29.4(4) . 6_565
O4A O4B Cu2 82.6(14) 6_565 3_455
C4B O4B Cu2 122.2(7) . 3_455
C4A O4B Cu2 112.1(6) 6_565 3_455
C1A C1B O1B 79.5(12) 6_565 .
C1A C1B O2B 91.4(12) 6_565 .
O1B C1B O2B 126.7(9) . .
C1A C1B O2A 61.2(10) 6_565 6_565
O1B C1B O2A 115.9(8) . 6_565
O2B C1B O2A 30.2(4) . 6_565
C1A C1B O1A 60.2(11) 6_565 6_565
O1B C1B O1A 19.6(8) . 6_565
O2B C1B O1A 119.6(9) . 6_565
O2A C1B O1A 100.8(8) 6_565 6_565
C1A C1B C2B 98.0(11) 6_565 .
O1B C1B C2B 114.8(9) . .
O2B C1B C2B 118.4(7) . .
O2A C1B C2B 118.9(7) 6_565 .
O1A C1B C2B 117.6(9) 6_565 .
C1A C1B C2A 65.2(10) 6_565 6_565
O1B C1B C2A 108.1(10) . 6_565
O2B C1B C2A 115.1(7) . 6_565
O2A C1B C2A 99.0(6) 6_565 6_565
O1A C1B C2A 100.1(9) 6_565 6_565
C2B C1B C2A 32.9(4) . 6_565
C2A C2B C3B 93.7(9) 6_565 .
C2A C2B C1B 82.2(8) 6_565 .
C3B C2B C1B 121.5(8) . .
C2A C2B C3A 58.7(8) 6_565 6_565
C3B C2B C3A 35.0(5) . 6_565
C1B C2B C3A 112.0(7) . 6_565
C2A C2B C1A 58.5(7) 6_565 6_565
C3B C2B C1A 119.6(7) . 6_565
C1B C2B C1A 23.7(4) . 6_565
C3A C2B C1A 97.3(6) 6_565 6_565
C3A C3B C2B 85.3(9) 6_565 .
C3A C3B C4B 91.0(8) 6_565 .
C2B C3B C4B 121.7(7) . .
C3A C3B C2A 52.2(8) 6_565 6_565
C2B C3B C2A 33.1(5) . 6_565
C4B C3B C2A 115.5(6) . 6_565
C3A C3B C4A 65.2(7) 6_565 6_565
C2B C3B C4A 116.3(7) . 6_565
C4B C3B C4A 25.8(3) . 6_565
C2A C3B C4A 97.2(6) 6_565 6_565
C4A C4B O4B 90.9(12) 6_565 .
C4A C4B O3B 86.6(11) 6_565 .
O4B C4B O3B 123.8(9) . .
C4A C4B O3A 63.0(10) 6_565 6_565
O4B C4B O3A 121.0(9) . 6_565
O3B C4B O3A 23.6(6) . 6_565
C4A C4B O4A 64.1(10) 6_565 6_565
O4B C4B O4A 26.9(4) . 6_565
O3B C4B O4A 120.0(9) . 6_565
O3A C4B O4A 106.4(8) 6_565 6_565
C4A C4B C3B 89.1(11) 6_565 .
O4B C4B C3B 117.7(7) . .
O3B C4B C3B 118.4(8) . .
O3A C4B C3B 114.0(8) 6_565 .
O4A C4B C3B 112.4(7) 6_565 .
C4A C4B C3A 59.0(9) 6_565 6_565
O4B C4B C3A 114.1(7) . 6_565
O3B C4B C3A 112.1(7) . 6_565
O3A C4B C3A 96.8(7) 6_565 6_565
O4A C4B C3A 96.3(6) 6_565 6_565
C3B C4B C3A 30.1(4) . 6_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1A 1.921(16) .
Cu1 O1A 1.921(16) 6_565
Cu1 O3B 1.968(12) 8_565
Cu1 O3B 1.968(12) 3_545
Cu1 O3A 1.971(11) 3
Cu1 O3A 1.971(11) 8
Cu1 O1B 2.001(14) 6_565
Cu1 O1B 2.001(14) .
Cu1 N1 2.150(4) .
Cu1 Cu2 2.6704(10) .
Cu2 O4B 1.957(8) 8_565
Cu2 O4B 1.957(8) 3_545
Cu2 O2B 1.959(7) 6_565
Cu2 O2B 1.959(7) .
Cu2 O4A 1.979(8) 3
Cu2 O4A 1.979(8) 8
Cu2 O2A 1.982(7) .
Cu2 O2A 1.982(7) 6_565
Cu2 N2 2.147(4) .
N1 C9 1.288(9) 6_565
N1 C9 1.288(9) .
N1 C5 1.325(10) 6_565
N1 C5 1.325(10) .
C5 C9 1.069(14) 6_565
C5 C6 1.375(11) .
C5 C8 1.739(14) 6_565
C5 C5 1.99(2) 6_565
C6 C8 1.099(16) 6_565
C6 C7 1.360(9) .
C6 C9 1.768(14) 6_565
C7 C6 1.360(9) 6_565
C7 C8 1.371(10) .
C7 C8 1.371(10) 6_565
C7 C12 1.496(6) 1_554
C8 C6 1.099(16) 6_565
C8 C9 1.382(12) .
C8 C5 1.739(14) 6_565
C8 C8 1.99(2) 6_565
C9 C5 1.069(14) 6_565
C9 C6 1.768(14) 6_565
C9 C9 1.90(2) 6_565
N2 C10 1.252(10) .
N2 C10 1.252(10) 6_565
N2 C14 1.307(11) 6_565
N2 C14 1.307(11) .
C10 C14 1.20(2) 6_565
C10 C11 1.343(14) .
C10 C10 1.62(3) 6_565
C10 C13 1.87(2) 6_565
C11 C13 1.28(2) 6_565
C11 C12 1.311(12) .
C11 C11 1.73(3) 6_565
C11 C14 1.829(18) 6_565
C12 C11 1.311(12) 6_565
C12 C13 1.343(11) 6_565
C12 C13 1.343(11) .
C12 C7 1.496(6) 1_556
C14 C10 1.20(2) 6_565
C14 C13 1.411(15) .
C14 C11 1.829(18) 6_565
C14 C14 1.90(2) 6_565
C13 C11 1.28(2) 6_565
C13 C10 1.87(2) 6_565
C13 C13 1.94(3) 6_565
O1A O1B 0.504(15) 6_565
O1A C1A 1.261(18) .
O1A C1B 1.453(16) 6_565
O2A O2B 0.724(8) 6_565
O2A C1A 1.262(10) .
O2A C1B 1.440(11) 6_565
O3A O3B 0.562(11) 6_565
O3A C4A 1.253(14) .
O3A C4B 1.404(14) 6_565
O3A Cu1 1.971(11) 3_445
O4A O4B 0.642(8) 6_565
O4A C4A 1.281(11) .
O4A C4B 1.421(11) 6_565
O4A Cu2 1.979(8) 3_445
C1A C1B 0.706(8) 6_565
C1A O1B 1.311(17) 6_565
C1A O2B 1.453(11) 6_565
C1A C2A 1.485(10) .
C1A C2B 1.741(11) 6_565
C2A C2B 0.896(10) 6_565
C2A C3A 1.300(11) .
C2A C1B 1.636(11) 6_565
C2A C3B 1.637(11) 6_565
C3A C3B 0.871(10) 6_565
C3A C4A 1.500(10) .
C3A C2B 1.516(11) 6_565
C3A C4B 1.737(10) 6_565
C4A C4B 0.713(8) 6_565
C4A O3B 1.406(14) 6_565
C4A O4B 1.452(12) 6_565
C4A C3B 1.639(11) 6_565
O1B O1A 0.504(15) 6_565
O1B C1B 1.240(17) .
O1B C1A 1.311(17) 6_565
O2B O2A 0.724(8) 6_565
O2B C1B 1.253(11) .
O2B C1A 1.453(11) 6_565
O3B O3A 0.562(11) 6_565
O3B C4B 1.256(15) .
O3B C4A 1.406(14) 6_565
O3B Cu1 1.968(12) 3_455
O4B O4A 0.642(8) 6_565
O4B C4B 1.254(12) .
O4B C4A 1.452(12) 6_565
O4B Cu2 1.957(8) 3_455
C1B C1A 0.706(8) 6_565
C1B O2A 1.440(11) 6_565
C1B O1A 1.453(16) 6_565
C1B C2B 1.496(10) .
C1B C2A 1.636(11) 6_565
C2B C2A 0.896(11) 6_565
C2B C3B 1.314(11) .
C2B C3A 1.516(11) 6_565
C2B C1A 1.741(11) 6_565
C3B C3A 0.871(10) 6_565
C3B C4B 1.487(10) .
C3B C2A 1.637(11) 6_565
C3B C4A 1.639(11) 6_565
C4B C4A 0.713(8) 6_565
C4B O3A 1.404(14) 6_565
C4B O4A 1.421(11) 6_565
C4B C3A 1.737(10) 6_565
