#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:38:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179387 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/84/4328414.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_4328414
loop_
_publ_author_name
'David J. Mihalcik'
'Teng Zhang'
'Liqing Ma'
'Wenbin Lin'
_publ_section_title
;
 Highly Porous 4,8-Connected Metal-Organic Frameworks: Synthesis,
 Characterization, and Hydrogen Uptake
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2503
_journal_page_last               2508
_journal_paper_doi               10.1021/ic2024296
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C32 H6 Cu2 O11'
_chemical_formula_weight         693.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           75
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4'
_symmetry_space_group_name_H-M   'P 4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.8423(19)
_cell_length_b                   18.8423(19)
_cell_length_c                   21.921(3)
_cell_measurement_reflns_used    1072
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      39.61
_cell_measurement_theta_min      3.32
_cell_volume                     7782.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_av_sigmaI/netI    0.1446
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10165
_diffrn_reflns_theta_full        40.18
_diffrn_reflns_theta_max         40.18
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.7192
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.592
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         4193
_refine_ls_number_restraints     458
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0635
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                2346
_reflns_number_total             4193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024296_si_001_1.cif
_cod_data_source_block           MOF-1
_cod_original_cell_volume        7782.7(14)
_cod_database_code               4328414
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, 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
C11N C 0.9585(11) 0.4465(10) 1.0505(8) 0.110(11) Uiso 0.50 1 d PGDU
C12N C 0.9347(11) 0.4203(8) 0.9948(9) 0.095(8) Uani 0.50 1 d PGDU
C13N C 0.9266(11) 0.4658(10) 0.9454(7) 0.100(9) Uani 0.50 1 d PGDU
C14N C 0.9422(12) 0.5375(10) 0.9516(7) 0.119(8) Uani 0.50 1 d PGDU
C15N C 0.9661(12) 0.5637(8) 1.0072(8) 0.123(9) Uani 0.50 1 d PGDU
C16N C 0.9742(11) 0.5182(10) 1.0567(7) 0.109(10) Uani 0.50 1 d PGDU
C1B C 0.7743(9) 0.6318(9) 0.4212(10) 0.061(5) Uiso 1 1 d U
C1N C 0.8742(11) 0.5229(11) 0.7245(8) 0.120(9) Uani 0.50 1 d PGDU
C2N C 0.8277(8) 0.5440(13) 0.7702(11) 0.155(10) Uani 0.50 1 d PGDU
C3N C 0.8540(12) 0.5643(11) 0.8269(9) 0.143(9) Uani 0.50 1 d PGDU
C4N C 0.9266(13) 0.5635(11) 0.8377(7) 0.129(8) Uani 0.50 1 d PGDU
C5N C 0.9731(9) 0.5424(10) 0.7920(10) 0.118(8) Uani 0.50 1 d PGDU
C6N C 0.9469(10) 0.5221(6) 0.7353(8) 0.126(9) Uani 0.50 1 d PGDU
Cu2 Cu 0.79061(13) 0.77478(12) 0.41644(11) 0.0803(10) Uani 1 1 d U
C13A C 0.9882(6) 0.3149(7) 1.1973(5) 0.121(7) Uani 1 1 d GDU
C14A C 0.9264(5) 0.3001(6) 1.2294(6) 0.103(6) Uani 1 1 d GDU
H14A H 0.8815 0.3065 1.2105 0.124 Uiso 1 1 calc R
C15A C 0.9302(5) 0.2758(6) 1.2892(6) 0.077(5) Uiso 1 1 d GU
C16A C 0.9959(6) 0.2664(5) 1.3169(5) 0.072(5) Uani 1 1 d GU
H16A H 0.9985 0.2498 1.3578 0.087 Uiso 1 1 calc R
C17A C 1.0577(4) 0.2812(6) 1.2848(6) 0.086(5) Uani 1 1 d GU
C18A C 1.0539(5) 0.3054(6) 1.2250(6) 0.105(6) Uani 1 1 d GDU
H18A H 1.0962 0.3155 1.2031 0.126 Uiso 1 1 calc R
Cu1 Cu 0.72307(12) 0.70935(13) 0.32572(10) 0.0738(9) Uani 1 1 d U
C1A C 0.7617(6) 0.4874(6) 0.4279(5) 0.085(5) Uani 1 1 d GU
H1A H 0.7428 0.4871 0.3878 0.102 Uiso 1 1 calc R
C2A C 0.7805(7) 0.5512(5) 0.4553(6) 0.105(6) Uani 1 1 d GU
C3A C 0.8082(7) 0.5516(5) 0.5140(6) 0.117(6) Uani 1 1 d GU
H3A H 0.8211 0.5953 0.5327 0.141 Uiso 1 1 calc R
C4A C 0.8171(7) 0.4882(7) 0.5455(5) 0.113(6) Uani 1 1 d GDU
C5A C 0.7983(7) 0.4243(5) 0.5181(6) 0.102(6) Uani 1 1 d GU
H5A H 0.8044 0.3810 0.5396 0.122 Uiso 1 1 calc R
C6A C 0.7706(7) 0.4239(5) 0.4594(6) 0.090(5) Uani 1 1 d GU
C3B C 0.8621(8) 0.2576(8) 1.3157(9) 0.048(5) Uiso 1 1 d U
O4B O 0.7428(6) 0.6278(5) 0.3722(6) 0.086(4) Uani 1 1 d U
C2B C 1.1160(9) 0.2730(9) 1.3229(10) 0.074(4) Uani 1 1 d U
O1B O 1.1204(7) 0.2359(7) 1.3743(7) 0.106(4) Uani 1 1 d U
O5B O 0.8624(5) 0.2316(5) 1.3680(6) 0.063(3) Uiso 1 1 d U
O8B O 0.7311(7) 0.3647(6) 0.3811(6) 0.088(4) Uani 1 1 d U
O2B O 1.1770(6) 0.2970(6) 1.2908(6) 0.099(4) Uani 1 1 d U
O3B O 0.7978(6) 0.6836(7) 0.4401(5) 0.081(3) Uani 1 1 d U
O7B O 0.7847(8) 0.2946(8) 0.4513(7) 0.126(6) Uani 1 1 d U
O6B O 0.8113(6) 0.2811(5) 1.2886(5) 0.061(3) Uani 1 1 d U
O2H O 0.8337(7) 0.8274(7) 0.4919(6) 0.124(5) Uani 1 1 d U
O1H O 0.6748(8) 0.6512(8) 0.2464(6) 0.149(6) Uani 1 1 d U
C4B C 0.7610(10) 0.3526(12) 0.4346(11) 0.094(6) Uani 1 1 d U
C2K C 0.8290(14) 0.5045(11) 0.6085(8) 0.163(9) Uani 1 1 d DU
C17N C 0.9896(12) 0.6342(11) 1.0109(10) 0.088(8) Uani 0.50 1 d PDU
C1E C 0.779(2) 0.515(2) 0.902(2) 0.27(2) Uiso 0.50 1 d PDU
C7N C 1.0000 0.5000 0.6917(10) 0.133(9) Uani 1 2 d SDU
C10N C 1.0440(13) 0.5427(19) 0.8057(13) 0.140(10) Uani 0.50 1 d PDU
C1K C 0.8397(13) 0.5074(10) 0.6635(8) 0.163(8) Uani 1 1 d DU
C8N C 1.0706(10) 0.4990(10) 0.7055(13) 0.158(12) Uani 0.50 1 d PDU
C9N C 1.0930(13) 0.521(2) 0.7623(13) 0.150(11) Uani 0.50 1 d PDU
C4K C 0.9865(10) 0.3505(13) 1.1367(8) 0.156(9) Uani 1 1 d DU
O1E O 0.8015(17) 0.5790(17) 0.8707(13) 0.248(13) Uani 0.50 1 d PDU
C2E C 0.832(3) 0.483(3) 0.949(3) 0.29(3) Uiso 0.50 1 d PDU
C3K C 0.9749(10) 0.3969(10) 1.0981(9) 0.152(8) Uani 1 1 d DU
C20N C 0.9388(17) 0.5859(13) 0.9030(10) 0.131(8) Uani 0.50 1 d PDU
C18N C 0.9831(12) 0.6810(12) 0.9634(11) 0.112(8) Uani 0.50 1 d PDU
C19N C 0.9569(13) 0.6572(12) 0.9062(11) 0.139(9) Uani 0.50 1 d PDU
O2E O 0.9455(12) 0.7005(11) 0.8566(8) 0.132(8) Uani 0.50 1 d PDU
C3E C 0.9716(15) 0.7717(12) 0.8637(14) 0.107(10) Uiso 0.50 1 d PDU
C4E C 1.032(2) 0.783(2) 0.816(2) 0.22(2) Uiso 0.50 1 d PDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C12N C11N C16N 120.0 . .
C12N C11N C3K 118.4(15) . .
C16N C11N C3K 121.1(15) . .
C12N C11N C16N 122.1(4) . 2_765
C16N C11N C16N 49.8(19) . 2_765
C3K C11N C16N 92.4(16) . 2_765
C12N C11N C15N 75.1(11) . 2_765
C16N C11N C15N 89.3(18) . 2_765
C3K C11N C15N 98.6(17) . 2_765
C16N C11N C15N 51.3(12) 2_765 2_765
C12N C11N C17N 60.6(11) . 2_765
C16N C11N C17N 132.6(12) . 2_765
C3K C11N C17N 73.4(13) . 2_765
C16N C11N C17N 87.8(14) 2_765 2_765
C15N C11N C17N 43.4(11) 2_765 2_765
C11N C12N C13N 120.0 . .
C11N C12N C17N 76.9(13) . 2_765
C13N C12N C17N 126.5(14) . 2_765
C11N C12N C15N 60.3(4) . 2_765
C13N C12N C15N 97.0(10) . 2_765
C17N C12N C15N 44.3(7) 2_765 2_765
C12N C13N C14N 120.0 . .
C15N C14N C13N 120.0 . .
C15N C14N C20N 116.8(15) . .
C13N C14N C20N 123.1(15) . .
C14N C15N C16N 120.0 . .
C14N C15N C17N 119.3(13) . .
C16N C15N C17N 120.3(13) . .
C14N C15N C11N 135.3(11) . 2_765
C16N C15N C11N 53.8(14) . 2_765
C17N C15N C11N 79.2(15) . 2_765
C14N C15N C12N 104.3(5) . 2_765
C16N C15N C12N 95.7(15) . 2_765
C17N C15N C12N 63.2(13) . 2_765
C11N C15N C12N 44.6(15) 2_765 2_765
C16N C16N C15N 116.5(12) 2_765 .
C16N C16N C11N 67(2) 2_765 .
C15N C16N C11N 120.0 . .
C16N C16N C11N 63.0(18) 2_765 2_765
C15N C16N C11N 74.8(14) . 2_765
C11N C16N C11N 128.8(16) . 2_765
O3B C1B O4B 123.7(19) . .
O3B C1B C2A 125.0(19) . .
O4B C1B C2A 111.3(16) . .
C8N C1N C9N 66.1(17) 2_765 2_765
C8N C1N C2N 154.0(17) 2_765 .
C9N C1N C2N 91.1(14) 2_765 .
C8N C1N C6N 36.6(15) 2_765 .
C9N C1N C6N 54.9(14) 2_765 .
C2N C1N C6N 120.0 . .
C8N C1N C1K 90.1(18) 2_765 .
C9N C1N C1K 129(2) 2_765 .
C2N C1N C1K 114.9(15) . .
C6N C1N C1K 124.9(15) . .
C3N C2N C1N 120.0 . .
C3N C2N C9N 88.9(12) . 2_765
C1N C2N C9N 43.0(10) . 2_765
C2N C3N C4N 120.0 . .
C2N C3N O1E 115(2) . .
C4N C3N O1E 125(2) . .
C3N C4N C5N 120.0 . .
C3N C4N C20N 108(2) . .
C5N C4N C20N 132(2) . .
C10N C5N C6N 122.9(18) . .
C10N C5N C4N 117.1(18) . .
C6N C5N C4N 120.0 . .
C10N C5N C10N 99(2) . 2_765
C6N C5N C10N 80.0(13) . 2_765
C4N C5N C10N 91.3(12) . 2_765
C10N C5N C9N 138(2) . 2_765
C6N C5N C9N 42.8(10) . 2_765
C4N C5N C9N 90.8(10) . 2_765
C10N C5N C9N 46.3(10) 2_765 2_765
C10N C5N C5N 58.7(17) . 2_765
C6N C5N C5N 87.6(9) . 2_765
C4N C5N C5N 125.4(9) . 2_765
C10N C5N C5N 44.8(16) 2_765 2_765
C9N C5N C5N 79.4(18) 2_765 2_765
C8N C6N C9N 80(2) 2_765 2_765
C8N C6N C5N 167(2) 2_765 .
C9N C6N C5N 88.2(18) 2_765 .
C8N C6N C1N 59(2) 2_765 .
C9N C6N C1N 59.8(17) 2_765 .
C5N C6N C1N 120.0 . .
C8N C6N C7N 67.5(16) 2_765 .
C9N C6N C7N 122.8(19) 2_765 .
C5N C6N C7N 115.1(15) . .
C1N C6N C7N 124.9(15) . .
C8N C6N C10N 111(2) 2_765 2_765
C9N C6N C10N 44.2(12) 2_765 2_765
C5N C6N C10N 56.1(13) . 2_765
C1N C6N C10N 103.0(12) . 2_765
C7N C6N C10N 106.2(14) . 2_765
O7B Cu2 O3B 92.5(6) 3_655 .
O7B Cu2 O1B 176.6(7) 3_655 2_764
O3B Cu2 O1B 88.5(6) . 2_764
O7B Cu2 O5B 87.3(6) 3_655 3_654
O3B Cu2 O5B 162.5(5) . 3_654
O1B Cu2 O5B 90.8(5) 2_764 3_654
O7B Cu2 O2H 87.8(6) 3_655 .
O3B Cu2 O2H 101.2(5) . .
O1B Cu2 O2H 95.2(6) 2_764 .
O5B Cu2 O2H 96.3(5) 3_654 .
O7B Cu2 Cu1 86.4(5) 3_655 .
O3B Cu2 Cu1 79.0(4) . .
O1B Cu2 Cu1 90.6(5) 2_764 .
O5B Cu2 Cu1 83.5(3) 3_654 .
O2H Cu2 Cu1 174.2(4) . .
C14A C13A C18A 120.0 . .
C14A C13A C4K 121.6(10) . .
C18A C13A C4K 117.8(11) . .
C15A C14A C13A 120.0 . .
C14A C15A C16A 120.0 . .
C14A C15A C3B 114.2(12) . .
C16A C15A C3B 125.6(12) . .
C15A C16A C17A 120.0 . .
C2B C17A C18A 130.2(12) . .
C2B C17A C16A 109.7(12) . .
C18A C17A C16A 120.0 . .
C17A C18A C13A 120.0 . .
O4B Cu1 O2B 88.5(5) . 2_764
O4B Cu1 O6B 166.0(5) . 3_654
O2B Cu1 O6B 86.7(4) 2_764 3_654
O4B Cu1 O8B 90.1(6) . 3_655
O2B Cu1 O8B 163.9(5) 2_764 3_655
O6B Cu1 O8B 90.9(4) 3_654 3_655
O4B Cu1 O1H 95.8(5) . .
O2B Cu1 O1H 93.1(6) 2_764 .
O6B Cu1 O1H 97.5(5) 3_654 .
O8B Cu1 O1H 103.0(5) 3_655 .
O4B Cu1 Cu2 83.1(4) . .
O2B Cu1 Cu2 82.3(4) 2_764 .
O6B Cu1 Cu2 83.3(3) 3_654 .
O8B Cu1 Cu2 81.6(4) 3_655 .
O1H Cu1 Cu2 175.3(4) . .
C2A C1A C6A 120.0 . .
C1A C2A C3A 120.0 . .
C1A C2A C1B 124.6(11) . .
C3A C2A C1B 115.4(11) . .
C4A C3A C2A 120.0 . .
C3A C4A C5A 120.0 . .
C3A C4A C2K 108.2(12) . .
C5A C4A C2K 129.9(13) . .
C6A C5A C4A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A C4B 113.3(13) . .
C1A C6A C4B 126.3(13) . .
O6B C3B O5B 126.8(15) . .
O6B C3B C15A 114.5(16) . .
O5B C3B C15A 117.3(16) . .
C1B O4B Cu1 121.2(11) . .
O1B C2B C17A 128.2(17) . .
O1B C2B O2B 122.4(17) . .
C17A C2B O2B 107.9(17) . .
C2B O1B Cu2 121.1(12) . 2_766
C3B O5B Cu2 124.4(10) . 4_566
C4B O8B Cu1 117.5(13) . 4_565
C2B O2B Cu1 122.9(12) . 2_766
C1B O3B Cu2 132.5(14) . .
C4B O7B Cu2 129.1(15) . 4_565
C3B O6B Cu1 121.4(11) . 4_566
O7B C4B O8B 125(2) . .
O7B C4B C6A 131(2) . .
O8B C4B C6A 102.9(18) . .
C1K C2K C4A 170(2) . .
C18N C17N C15N 122.5(16) . .
C18N C17N C12N 106.9(13) . 2_765
C15N C17N C12N 72.4(14) . 2_765
C18N C17N C11N 149.3(11) . 2_765
C15N C17N C11N 57.4(12) . 2_765
C12N C17N C11N 42.5(13) 2_765 2_765
O1E C1E C2E 116(3) . .
C8N C7N C8N 154(3) . 2_765
C8N C7N C6N 122.2(19) . .
C8N C7N C6N 34.3(13) 2_765 .
C8N C7N C6N 34.3(19) . 2_765
C8N C7N C6N 122(2) 2_765 2_765
C6N C7N C6N 97(2) . 2_765
C5N C10N C9N 120(2) . .
C5N C10N C5N 76.5(18) . 2_765
C9N C10N C5N 74(2) . 2_765
C5N C10N C6N 84.9(15) . 2_765
C9N C10N C6N 39.0(15) . 2_765
C5N C10N C6N 43.9(9) 2_765 2_765
C2K C1K C1N 162(2) . .
C2K C1K C8N 128(2) . 2_765
C1N C1K C8N 38.2(11) . 2_765
C6N C8N C1N 84.6(18) 2_765 2_765
C6N C8N C7N 78.2(18) 2_765 .
C1N C8N C7N 158.6(16) 2_765 .
C6N C8N C9N 64(3) 2_765 .
C1N C8N C9N 61(2) 2_765 .
C7N C8N C9N 120(2) . .
C6N C8N C1K 134(2) 2_765 2_765
C1N C8N C1K 51.7(13) 2_765 2_765
C7N C8N C1K 139(2) . 2_765
C9N C8N C1K 100.5(16) . 2_765
C6N C9N C1N 65.3(17) 2_765 2_765
C6N C9N C8N 37(2) 2_765 .
C1N C9N C8N 52.5(15) 2_765 .
C6N C9N C10N 97(2) 2_765 .
C1N C9N C10N 158(3) 2_765 .
C8N C9N C10N 120(2) . .
C6N C9N C5N 49.0(17) 2_765 2_765
C1N C9N C5N 98(2) 2_765 2_765
C8N C9N C5N 85.4(19) . 2_765
C10N C9N C5N 60.1(19) . 2_765
C6N C9N C2N 96(3) 2_765 2_765
C1N C9N C2N 46(3) 2_765 2_765
C8N C9N C2N 97(2) . 2_765
C10N C9N C2N 130(3) . 2_765
C5N C9N C2N 95(3) 2_765 2_765
C3K C4K C13A 159(2) . .
C3N O1E C1E 112(2) . .
C4K C3K C11N 176(2) . .
C19N C20N C14N 125.3(19) . .
C19N C20N C4N 110.8(19) . .
C14N C20N C4N 123(2) . .
C17N C18N C19N 120.0(19) . .
O2E C19N C20N 120(2) . .
O2E C19N C18N 124(2) . .
C20N C19N C18N 115.8(18) . .
C19N O2E C3E 114(2) . .
O2E C3E C4E 108(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11N C12N 1.3900 .
C11N C16N 1.3900 .
C11N C3K 1.435(14) .
C11N C16N 1.44(4) 2_765
C11N C15N 1.72(3) 2_765
C11N C17N 2.00(3) 2_765
C12N C13N 1.3900 .
C12N C17N 1.79(3) 2_765
C12N C15N 1.91(4) 2_765
C13N C14N 1.3900 .
C14N C15N 1.3900 .
C14N C20N 1.404(17) .
C15N C16N 1.3900 .
C15N C17N 1.402(15) .
C15N C11N 1.72(3) 2_765
C15N C12N 1.91(5) 2_765
C16N C16N 1.19(4) 2_765
C16N C11N 1.44(4) 2_765
C1B O3B 1.149(17) .
C1B O4B 1.23(2) .
C1B C2A 1.697(19) .
C1N C8N 1.19(3) 2_765
C1N C9N 1.32(4) 2_765
C1N C2N 1.3900 .
C1N C6N 1.3900 .
C1N C1K 1.514(19) .
C2N C3N 1.3900 .
C2N C9N 1.94(4) 2_765
C3N C4N 1.3900 .
C3N O1E 1.407(17) .
C4N C5N 1.3900 .
C4N C20N 1.51(3) .
C5N C10N 1.370(17) .
C5N C6N 1.3900 .
C5N C10N 1.66(4) 2_765
C5N C9N 1.84(4) 2_765
C5N C5N 1.89(4) 2_765
C6N C8N 0.83(3) 2_765
C6N C9N 1.25(3) 2_765
C6N C7N 1.445(14) .
C6N C10N 1.97(3) 2_765
Cu2 O7B 1.788(15) 3_655
Cu2 O3B 1.800(13) .
Cu2 O1B 1.925(13) 2_764
Cu2 O5B 2.006(11) 3_654
Cu2 O2H 2.092(12) .
Cu2 Cu1 2.664(2) .
C13A C14A 1.3900 .
C13A C18A 1.3900 .
C13A C4K 1.488(13) .
C14A C15A 1.3900 .
C15A C16A 1.3900 .
C15A C3B 1.449(16) .
C16A C17A 1.3900 .
C17A C2B 1.39(2) .
C17A C18A 1.3900 .
Cu1 O4B 1.879(11) .
Cu1 O2B 2.036(12) 2_764
Cu1 O6B 2.088(11) 3_654
Cu1 O8B 2.091(13) 3_655
Cu1 O1H 2.248(12) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C4A C2K 1.432(15) .
C5A C6A 1.3900 .
C6A C4B 1.46(2) .
C3B O6B 1.211(16) .
C3B O5B 1.247(18) .
C2B O1B 1.33(2) .
C2B O2B 1.422(19) .
O1B Cu2 1.925(13) 2_766
O5B Cu2 2.006(11) 4_566
O8B C4B 1.32(2) .
O8B Cu1 2.091(13) 4_565
O2B Cu1 2.036(12) 2_766
O7B C4B 1.23(2) .
O7B Cu2 1.788(14) 4_565
O6B Cu1 2.088(11) 4_566
C2K C1K 1.224(15) .
C17N C18N 1.370(17) .
C17N C12N 1.79(4) 2_765
C17N C11N 2.00(3) 2_765
C1E O1E 1.450(19) .
C1E C2E 1.56(2) .
C7N C8N 1.364(18) .
C7N C8N 1.364(18) 2_765
C7N C6N 1.45(2) 2_765
C10N C9N 1.387(18) .
C10N C5N 1.66(4) 2_765
C10N C6N 1.97(4) 2_765
C1K C8N 1.93(3) 2_765
C8N C6N 0.83(5) 2_765
C8N C1N 1.19(3) 2_765
C8N C9N 1.376(18) .
C8N C1K 1.93(3) 2_765
C9N C6N 1.25(4) 2_765
C9N C1N 1.32(4) 2_765
C9N C5N 1.84(5) 2_765
C9N C2N 1.94(5) 2_765
C4K C3K 1.236(14) .
C20N C19N 1.388(17) .
C18N C19N 1.422(17) .
C19N O2E 1.376(16) .
O2E C3E 1.439(17) .
C3E C4E 1.555(19) .
