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#$Date: 2016-03-21 17:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178787 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/41/4104121.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_4104121
loop_
_publ_author_name
'Liqing Ma'
'David J. Mihalcik'
'Wenbin Lin'
_publ_section_title
;
 Highly Porous and Robust 4,8-Connected Metal-Organic Frameworks for
 Hydrogen Storage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4610
_journal_page_last               4612
_journal_paper_doi               10.1021/ja809590n
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C26 H6 Cu2 O11'
_chemical_formula_weight         621.39
_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                   18.0725(9)
_cell_length_b                   18.0725(9)
_cell_length_c                   17.1854(11)
_cell_measurement_temperature    200(2)
_cell_volume                     5613.0(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.1157
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5220
_diffrn_reflns_theta_full        39.90
_diffrn_reflns_theta_max         39.90
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_correction_T_min  0.5822
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.149
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         3150
_refine_ls_number_restraints     242
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0644
_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)+(0.0800P)²+0.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                1341
_reflns_number_total             3150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809590n_si_002_3.cif
_cod_data_source_block           2_RL48OHCu
_cod_database_code               4104121
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
C27A C 0.7165(7) 1.0067(9) 0.4903(7) 0.174(10) Uani 1 1 d GDU
H27A H 0.7437 1.0074 0.4430 0.208 Uiso 1 1 calc R
C28A C 0.7019(8) 1.0734(6) 0.5300(9) 0.161(8) Uani 1 1 d GDU
C29A C 0.6614(8) 1.0723(7) 0.6002(9) 0.194(10) Uani 1 1 d GDU
H29A H 0.6516 1.1173 0.6270 0.233 Uiso 1 1 calc R
C30A C 0.6357(7) 1.0046(10) 0.6307(7) 0.206(12) Uani 1 1 d GDU
C31A C 0.6503(8) 0.9380(7) 0.5909(9) 0.180(9) Uani 1 1 d GDU
H31A H 0.6329 0.8924 0.6115 0.216 Uiso 1 1 calc R
C32A C 0.6907(8) 0.9390(7) 0.5208(8) 0.144(7) Uani 1 1 d GDU
C17A C 0.5454(10) 1.0583(13) 0.9986(15) 0.099(11) Uani 0.50 1 d PDU
C18A C 0.5406(12) 1.1090(15) 1.0615(17) 0.101(13) Uani 0.50 1 d PDU
C21A C 0.4933(8) 0.8463(7) 1.1819(7) 0.167(10) Uani 1 1 d GDU
C22A C 0.5607(6) 0.8298(8) 1.2194(8) 0.156(10) Uani 1 1 d GDU
H22A H 0.6063 0.8447 1.1966 0.188 Uiso 1 1 calc R
C23A C 0.5605(5) 0.7914(8) 1.2907(8) 0.120(8) Uani 1 1 d GDU
C24A C 0.4930(7) 0.7694(7) 1.3246(7) 0.133(9) Uani 1 1 d GDU
H24A H 0.4929 0.7434 1.3727 0.160 Uiso 1 1 calc R
C25A C 0.4256(5) 0.7858(8) 1.2871(8) 0.131(8) Uani 1 1 d GDU
C26A C 0.4258(6) 0.8243(8) 1.2157(8) 0.176(11) Uani 1 1 d GDU
H26A H 0.3803 0.8354 1.1904 0.211 Uiso 1 1 calc R
O1E O 0.6950(12) 0.9582(15) 0.9169(14) 0.220(12) Uiso 0.50 1 d PDU
C11A C 0.5357(11) 0.9316(13) 0.9459(10) 0.189(17) Uani 0.50 1 d PGDU
C12A C 0.5331(8) 0.9815(10) 1.0090(13) 0.113(14) Uani 0.50 1 d PGDU
C13A C 0.5182(11) 0.9552(12) 1.0846(11) 0.128(15) Uani 0.50 1 d PGDU
C14A C 0.5058(13) 0.8791(13) 1.0972(10) 0.131(15) Uani 0.50 1 d PGDU
C15A C 0.5084(12) 0.8293(10) 1.0341(14) 0.144(14) Uani 0.50 1 d PGDU
C16A C 0.5234(12) 0.8555(12) 0.9585(12) 0.21(2) Uani 0.50 1 d PGDU
C19A C 0.519(2) 1.0794(16) 1.1328(16) 0.107(16) Uani 0.50 1 d PDU
C20A C 0.510(4) 1.0038(17) 1.1465(14) 0.138(17) Uani 0.50 1 d PDU
C1A C 0.6153(13) 0.9930(12) 0.7197(9) 0.168(18) Uani 0.50 1 d PGDU
C2A C 0.5392(11) 0.9882(8) 0.7369(11) 0.17(2) Uani 0.50 1 d PGDU
C3A C 0.5157(9) 0.9738(13) 0.8136(13) 0.18(3) Uani 0.50 1 d PGDU
C4A C 0.5684(13) 0.9643(15) 0.8733(9) 0.160(16) Uani 0.50 1 d PGDU
C5A C 0.6446(12) 0.9691(14) 0.8562(11) 0.29(4) Uani 0.50 1 d PGDU
C6A C 0.6680(9) 0.9835(15) 0.7794(13) 0.26(4) Uani 0.50 1 d PGDU
C7A C 0.5000 1.0000 0.6707(13) 0.141(14) Uani 1 2 d SDU
C8A C 0.4233(10) 0.9935(13) 0.681(2) 0.21(3) Uani 0.50 1 d PDU
C9A C 0.3949(14) 0.975(3) 0.755(2) 0.27(4) Uani 0.50 1 d PDU
C10A C 0.4390(14) 0.962(2) 0.821(2) 0.18(2) Uani 0.50 1 d PDU
Cu1 Cu 0.7167(2) 1.2941(2) 0.45951(17) 0.1422(16) Uani 1 1 d U
Cu2 Cu 0.7924(2) 1.2173(2) 0.35572(19) 0.1450(18) Uani 1 1 d U
C1B C 0.3566(9) 0.7701(9) 1.3337(11) 0.155(11) Uani 1 1 d DU
C2B C 0.6309(9) 0.7726(13) 1.3296(11) 0.133(10) Uani 1 1 d DU
O5 O 0.7558(8) 0.8679(9) 0.4266(8) 0.145(6) Uani 1 1 d DU
C3B C 0.7124(9) 0.8677(10) 0.4840(10) 0.144(8) Uani 1 1 d DU
O6 O 0.6890(8) 0.8056(8) 0.5114(8) 0.141(5) Uani 1 1 d DU
O3 O 0.7707(9) 1.1313(8) 0.4298(9) 0.153(6) Uani 1 1 d DU
C4B C 0.7291(9) 1.1434(10) 0.4932(11) 0.146(9) Uani 1 1 d DU
O4 O 0.7113(10) 1.2066(9) 0.5176(9) 0.188(8) Uani 1 1 d DU
O7 O 0.6911(7) 0.8041(9) 1.3114(10) 0.175(7) Uani 1 1 d DU
O2 O 0.2982(8) 0.7927(9) 1.3004(9) 0.152(6) Uani 1 1 d DU
O1 O 0.3655(9) 0.7396(11) 1.4021(10) 0.186(8) Uani 1 1 d DU
O8 O 0.6238(9) 0.7362(11) 1.3969(10) 0.178(7) Uani 1 1 d DU
O9 O 0.8645(8) 1.1574(9) 0.2743(10) 0.207(8) Uani 1 1 d U
O10 O 0.6547(9) 1.3582(9) 0.5397(11) 0.254(10) Uani 1 1 d U
O2E O 0.5270(14) 0.8098(11) 0.8945(13) 0.175(11) 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'
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'
H H 0.0000 0.0000 '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
C28A C27A C32A 120.0 . .
C27A C28A C29A 120.0 . .
C27A C28A C4B 117.1(12) . .
C29A C28A C4B 122.8(12) . .
C28A C29A C30A 120.0 . .
C8A C30A C31A 118.2(15) 2_675 .
C8A C30A C29A 118.0(15) 2_675 .
C31A C30A C29A 120.0 . .
C8A C30A C1A 38.2(14) 2_675 .
C31A C30A C1A 113.4(13) . .
C29A C30A C1A 123.3(13) . .
C30A C31A C32A 120.0 . .
C31A C32A C27A 120.0 . .
C31A C32A C3B 119.2(11) . .
C27A C32A C3B 120.5(11) . .
C12A C17A C18A 121.8(19) . .
C12A C17A C12A 53.7(13) . 2_675
C18A C17A C12A 98.7(16) . 2_675
C12A C17A C11A 92.1(14) . 2_675
C18A C17A C11A 106.2(16) . 2_675
C12A C17A C11A 49.9(11) 2_675 2_675
C12A C17A C13A 71.3(14) . 2_675
C18A C17A C13A 56.7(15) . 2_675
C12A C17A C13A 46.8(10) 2_675 2_675
C11A C17A C13A 84.7(13) 2_675 2_675
C14A C18A C19A 49(3) 2_675 .
C14A C18A C17A 128(3) 2_675 .
C19A C18A C17A 116(2) . .
C14A C18A C15A 64(2) 2_675 2_675
C19A C18A C15A 113(3) . 2_675
C17A C18A C15A 106(3) . 2_675
C14A C18A C13A 59.0(19) 2_675 2_675
C19A C18A C13A 47.6(19) . 2_675
C17A C18A C13A 76.4(18) . 2_675
C15A C18A C13A 103(3) 2_675 2_675
C22A C21A C26A 120.0 . .
C22A C21A C14A 112.0(12) . .
C26A C21A C14A 127.3(12) . .
C22A C21A C19A 122.5(17) . 2_675
C26A C21A C19A 109.6(18) . 2_675
C14A C21A C19A 39.1(15) . 2_675
C21A C22A C23A 120.0 . .
C22A C23A C24A 120.0 . .
C22A C23A C2B 120.3(11) . .
C24A C23A C2B 119.7(11) . .
C25A C24A C23A 120.0 . .
C24A C25A C26A 120.0 . .
C24A C25A C1B 115.5(11) . .
C26A C25A C1B 123.9(11) . .
C25A C26A C21A 120.0 . .
C12A C11A C16A 120.0 . .
C12A C11A C4A 113.6(18) . .
C16A C11A C4A 125.0(19) . .
C12A C11A C17A 60.2(11) . 2_675
C16A C11A C17A 83.6(13) . 2_675
C4A C11A C17A 137(2) . 2_675
C12A C12A C11A 109.9(10) 2_675 .
C12A C12A C13A 89.8(7) 2_675 .
C11A C12A C13A 120.0 . .
C12A C12A C17A 70.0(16) 2_675 .
C11A C12A C17A 121.6(18) . .
C13A C12A C17A 118.4(18) . .
C12A C12A C17A 56.4(15) 2_675 2_675
C11A C12A C17A 69.9(12) . 2_675
C13A C12A C17A 77.4(12) . 2_675
C17A C12A C17A 124.4(14) . 2_675
C12A C12A C13A 45.9(10) 2_675 2_675
C11A C12A C13A 153.7(16) . 2_675
C13A C12A C13A 59.7(10) . 2_675
C17A C12A C13A 65.5(14) . 2_675
C17A C12A C13A 85.3(19) 2_675 2_675
C19A C13A C20A 75(3) 2_675 .
C19A C13A C20A 64.0(17) 2_675 2_675
C20A C13A C20A 15(5) . 2_675
C19A C13A C14A 47(2) 2_675 .
C20A C13A C14A 118.8(19) . .
C20A C13A C14A 110(2) 2_675 .
C19A C13A C12A 153(2) 2_675 .
C20A C13A C12A 121.0(19) . .
C20A C13A C12A 126.5(19) 2_675 .
C14A C13A C12A 120.0 . .
C19A C13A C18A 56.5(16) 2_675 2_675
C20A C13A C18A 125(3) . 2_675
C20A C13A C18A 109(3) 2_675 2_675
C14A C13A C18A 40.2(12) . 2_675
C12A C13A C18A 98.1(12) . 2_675
C19A C13A C13A 105(3) 2_675 2_675
C20A C13A C13A 51(2) . 2_675
C20A C13A C13A 51.0(19) 2_675 2_675
C14A C13A C13A 147.6(19) . 2_675
C12A C13A C13A 76.1(6) . 2_675
C18A C13A C13A 115(2) 2_675 2_675
C19A C13A C17A 97(2) 2_675 2_675
C20A C13A C17A 128(3) . 2_675
C20A C13A C17A 117(3) 2_675 2_675
C14A C13A C17A 84.1(12) . 2_675
C12A C13A C17A 55.8(10) . 2_675
C18A C13A C17A 46.9(9) 2_675 2_675
C13A C13A C17A 83.8(14) 2_675 2_675
C19A C13A C12A 119(3) 2_675 2_675
C20A C13A C12A 95(2) . 2_675
C20A C13A C12A 91(2) 2_675 2_675
C14A C13A C12A 126.5(12) . 2_675
C12A C13A C12A 44.3(8) . 2_675
C18A C13A C12A 86.9(13) 2_675 2_675
C13A C13A C12A 44.2(7) 2_675 2_675
C17A C13A C12A 43.1(8) 2_675 2_675
C18A C14A C19A 82(3) 2_675 2_675
C18A C14A C15A 73(2) 2_675 .
C19A C14A C15A 155(3) 2_675 .
C18A C14A C13A 81(2) 2_675 .
C19A C14A C13A 58(2) 2_675 .
C15A C14A C13A 120.0 . .
C18A C14A C21A 120(2) 2_675 .
C19A C14A C21A 71.1(16) 2_675 .
C15A C14A C21A 118.1(16) . .
C13A C14A C21A 121.8(16) . .
C14A C15A C16A 120.0 . .
C14A C15A C18A 42.7(14) . 2_675
C16A C15A C18A 98.7(13) . 2_675
O2E C16A C15A 122.9(17) . .
O2E C16A C11A 117.1(17) . .
C15A C16A C11A 120.0 . .
C14A C19A C13A 75(3) 2_675 2_675
C14A C19A C18A 49(3) 2_675 .
C13A C19A C18A 76(2) 2_675 .
C14A C19A C20A 137(4) 2_675 .
C13A C19A C20A 63(2) 2_675 .
C18A C19A C20A 124(2) . .
C14A C19A C21A 70(3) 2_675 2_675
C13A C19A C21A 135(3) 2_675 2_675
C18A C19A C21A 100.4(19) . 2_675
C20A C19A C21A 136(2) . 2_675
C14A C19A C20A 128(4) 2_675 2_675
C13A C19A C20A 57(2) 2_675 2_675
C18A C19A C20A 125(2) . 2_675
C20A C19A C20A 12(5) . 2_675
C21A C19A C20A 132(3) 2_675 2_675
C20A C20A C13A 82(7) 2_675 .
C20A C20A C13A 82(9) 2_675 2_675
C13A C20A C13A 78(2) . 2_675
C20A C20A C19A 118(10) 2_675 .
C13A C20A C19A 118(2) . .
C13A C20A C19A 53(2) 2_675 .
C20A C20A C19A 50(10) 2_675 2_675
C13A C20A C19A 48.0(18) . 2_675
C13A C20A C19A 106(3) 2_675 2_675
C19A C20A C19A 158(4) . 2_675
C9A C1A C8A 99(4) 2_675 2_675
C9A C1A C2A 72(2) 2_675 .
C8A C1A C2A 58(2) 2_675 .
C9A C1A C6A 73(3) 2_675 .
C8A C1A C6A 171.9(19) 2_675 .
C2A C1A C6A 120.0 . .
C9A C1A C30A 130(4) 2_675 .
C8A C1A C30A 59.2(18) 2_675 .
C2A C1A C30A 115.8(15) . .
C6A C1A C30A 124.1(15) . .
C8A C2A C7A 65.9(14) 2_675 .
C8A C2A C9A 64.6(17) 2_675 2_675
C7A C2A C9A 124(2) . 2_675
C8A C2A C3A 162.1(16) 2_675 .
C7A C2A C3A 131.0(16) . .
C9A C2A C3A 97.7(17) 2_675 .
C8A C2A C1A 43.5(16) 2_675 .
C7A C2A C1A 109.0(16) . .
C9A C2A C1A 35.6(19) 2_675 .
C3A C2A C1A 120.0 . .
C8A C2A C2A 117.1(15) 2_675 2_675
C7A C2A C2A 57.0(15) . 2_675
C9A C2A C2A 133(3) 2_675 2_675
C3A C2A C2A 76.4(6) . 2_675
C1A C2A C2A 156.4(18) . 2_675
C8A C2A C10A 112.4(19) 2_675 2_675
C7A C2A C10A 136.7(19) . 2_675
C9A C2A C10A 51.5(11) 2_675 2_675
C3A C2A C10A 52.4(14) . 2_675
C1A C2A C10A 85.5(14) . 2_675
C2A C2A C10A 93.7(16) 2_675 2_675
C8A C2A C3A 142(2) 2_675 2_675
C7A C2A C3A 105.6(17) . 2_675
C9A C2A C3A 97.1(19) 2_675 2_675
C3A C2A C3A 38.1(14) . 2_675
C1A C2A C3A 132.2(16) . 2_675
C2A C2A C3A 50.1(9) 2_675 2_675
C10A C2A C3A 46.9(11) 2_675 2_675
C3A C3A C10A 68(2) 2_675 .
C3A C3A C2A 89.8(10) 2_675 .
C10A C3A C2A 114.2(17) . .
C3A C3A C4A 116.9(16) 2_675 .
C10A C3A C4A 125.4(17) . .
C2A C3A C4A 120.0 . .
C3A C3A C10A 66(3) 2_675 2_675
C10A C3A C10A 133(2) . 2_675
C2A C3A C10A 76.2(15) . 2_675
C4A C3A C10A 69.4(17) . 2_675
C3A C3A C2A 52.1(9) 2_675 2_675
C10A C3A C2A 65.3(15) . 2_675
C2A C3A C2A 53.5(11) . 2_675
C4A C3A C2A 163.4(18) . 2_675
C10A C3A C2A 94(2) 2_675 2_675
C5A C4A C3A 120.0 . .
C5A C4A C11A 125.6(18) . .
C3A C4A C11A 112.7(17) . .
C5A C4A C10A 85.1(15) . 2_675
C3A C4A C10A 55.9(11) . 2_675
C11A C4A C10A 139(3) . 2_675
O1E C5A C6A 121.9(17) . .
O1E C5A C4A 118.1(17) . .
C6A C5A C4A 120.0 . .
C5A C6A C1A 120.0 . .
C5A C6A C9A 97.6(16) . 2_675
C1A C6A C9A 35.3(17) . 2_675
C2A C7A C2A 66(2) 2_675 .
C2A C7A C8A 52(2) 2_675 .
C2A C7A C8A 113.2(18) . .
C2A C7A C8A 113(2) 2_675 2_675
C2A C7A C8A 52.3(17) . 2_675
C8A C7A C8A 165(3) . 2_675
C1A C8A C2A 79(2) 2_675 2_675
C1A C8A C30A 83(2) 2_675 2_675
C2A C8A C30A 157(3) 2_675 2_675
C1A C8A C7A 140(3) 2_675 .
C2A C8A C7A 61.9(13) 2_675 .
C30A C8A C7A 133(3) 2_675 .
C1A C8A C9A 37(3) 2_675 .
C2A C8A C9A 64(2) 2_675 .
C30A C8A C9A 107(3) 2_675 .
C7A C8A C9A 120(2) . .
C1A C9A C2A 73(3) 2_675 2_675
C1A C9A C10A 144(5) 2_675 .
C2A C9A C10A 77(2) 2_675 .
C1A C9A C8A 44(2) 2_675 .
C2A C9A C8A 51(2) 2_675 .
C10A C9A C8A 124(2) . .
C1A C9A C6A 71(4) 2_675 2_675
C2A C9A C6A 119(5) 2_675 2_675
C10A C9A C6A 108(4) . 2_675
C8A C9A C6A 115(3) . 2_675
C9A C10A C3A 117(2) . .
C9A C10A C3A 96(3) . 2_675
C3A C10A C3A 45.7(19) . 2_675
C9A C10A C4A 105(3) . 2_675
C3A C10A C4A 90(2) . 2_675
C3A C10A C4A 55(2) 2_675 2_675
C9A C10A C2A 51.2(17) . 2_675
C3A C10A C2A 67.8(13) . 2_675
C3A C10A C2A 51.3(11) 2_675 2_675
C4A C10A C2A 93(2) 2_675 2_675
O6 Cu1 O8 89.0(9) 4_575 4_574
O6 Cu1 O4 85.9(8) 4_575 .
O8 Cu1 O4 171.3(8) 4_574 .
O6 Cu1 O1 169.6(7) 4_575 2_674
O8 Cu1 O1 95.9(10) 4_574 2_674
O4 Cu1 O1 88.0(9) . 2_674
O6 Cu1 O10 93.2(7) 4_575 .
O8 Cu1 O10 92.3(6) 4_574 .
O4 Cu1 O10 95.0(6) . .
O1 Cu1 O10 95.8(7) 2_674 .
O6 Cu1 Cu2 87.9(4) 4_575 .
O8 Cu1 Cu2 86.1(5) 4_574 .
O4 Cu1 Cu2 86.7(4) . .
O1 Cu1 Cu2 83.4(5) 2_674 .
O10 Cu1 Cu2 178.0(5) . .
O7 Cu2 O5 87.3(8) 4_574 4_575
O7 Cu2 O2 88.6(8) 4_574 2_674
O5 Cu2 O2 165.1(7) 4_575 2_674
O7 Cu2 O3 164.9(7) 4_574 .
O5 Cu2 O3 86.2(8) 4_575 .
O2 Cu2 O3 94.2(7) 2_674 .
O7 Cu2 O9 96.4(7) 4_574 .
O5 Cu2 O9 96.3(6) 4_575 .
O2 Cu2 O9 98.4(7) 2_674 .
O3 Cu2 O9 97.8(6) . .
O7 Cu2 Cu1 82.3(5) 4_574 .
O5 Cu2 Cu1 78.7(5) 4_575 .
O2 Cu2 Cu1 86.6(5) 2_674 .
O3 Cu2 Cu1 83.1(4) . .
O9 Cu2 Cu1 174.8(5) . .
O2 C1B O1 130.0(17) . .
O2 C1B C25A 112.8(15) . .
O1 C1B C25A 117.1(16) . .
O7 C2B O8 121.1(17) . .
O7 C2B C23A 121.7(16) . .
O8 C2B C23A 115.0(16) . .
C3B O5 Cu2 131.4(14) . 3_755
O5 C3B O6 119.5(16) . .
O5 C3B C32A 119.6(15) . .
O6 C3B C32A 120.9(15) . .
C3B O6 Cu1 121.5(12) . 3_755
C4B O3 Cu2 119.3(12) . .
O4 C4B O3 124.1(17) . .
O4 C4B C28A 122.9(17) . .
O3 C4B C28A 112.9(15) . .
C4B O4 Cu1 125.2(13) . .
C2B O7 Cu2 128.4(14) . 3_756
C1B O2 Cu2 117.5(13) . 2_676
C1B O1 Cu1 120.7(13) . 2_676
C2B O8 Cu1 121.0(13) . 3_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C27A C28A 1.4100 .
C27A C32A 1.4100 .
C28A C29A 1.4100 .
C28A C4B 1.498(14) .
C29A C30A 1.4100 .
C30A C8A 1.38(3) 2_675
C30A C31A 1.4100 .
C30A C1A 1.589(14) .
C31A C32A 1.4100 .
C32A C3B 1.487(14) .
C17A C12A 1.418(17) .
C17A C18A 1.419(18) .
C17A C12A 1.60(3) 2_675
C17A C11A 1.73(3) 2_675
C17A C13A 1.89(4) 2_675
C18A C14A 1.06(5) 2_675
C18A C19A 1.395(18) .
C18A C15A 1.50(5) 2_675
C18A C13A 1.62(4) 2_675
C21A C22A 1.4100 .
C21A C26A 1.4100 .
C21A C14A 1.587(15) .
C21A C19A 1.60(3) 2_675
C22A C23A 1.4100 .
C23A C24A 1.4100 .
C23A C2B 1.476(14) .
C24A C25A 1.4100 .
C25A C26A 1.4100 .
C25A C1B 1.508(14) .
O1E C5A 1.399(16) .
C11A C12A 1.4100 .
C11A C16A 1.4100 .
C11A C4A 1.501(14) .
C11A C17A 1.73(3) 2_675
C12A C12A 1.37(3) 2_675
C12A C13A 1.4100 .
C12A C17A 1.60(3) 2_675
C12A C13A 1.96(3) 2_675
C13A C19A 1.23(4) 2_675
C13A C20A 1.389(18) .
C13A C20A 1.39(4) 2_675
C13A C14A 1.4100 .
C13A C18A 1.62(4) 2_675
C13A C13A 1.75(4) 2_675
C13A C17A 1.89(3) 2_675
C13A C12A 1.96(2) 2_675
C14A C18A 1.06(3) 2_675
C14A C19A 1.07(4) 2_675
C14A C15A 1.4100 .
C15A C16A 1.4100 .
C15A C18A 1.50(4) 2_675
C16A O2E 1.377(16) .
C19A C14A 1.07(4) 2_675
C19A C13A 1.23(5) 2_675
C19A C20A 1.396(19) .
C19A C21A 1.60(3) 2_675
C19A C20A 1.61(6) 2_675
C20A C20A 0.37(12) 2_675
C20A C13A 1.39(4) 2_675
C20A C19A 1.61(6) 2_675
C1A C9A 0.86(5) 2_675
C1A C8A 0.99(3) 2_675
C1A C2A 1.4100 .
C1A C6A 1.4100 .
C2A C8A 1.22(4) 2_675
C2A C7A 1.356(16) .
C2A C9A 1.40(4) 2_675
C2A C3A 1.4100 .
C2A C2A 1.48(4) 2_675
C2A C10A 1.75(3) 2_675
C2A C3A 1.79(2) 2_675
C3A C3A 1.10(5) 2_675
C3A C10A 1.409(18) .
C3A C4A 1.4100 .
C3A C10A 1.43(4) 2_675
C3A C2A 1.79(2) 2_675
C4A C5A 1.4100 .
C4A C10A 1.62(5) 2_675
C5A C6A 1.4100 .
C6A C9A 1.43(5) 2_675
C7A C2A 1.36(2) 2_675
C7A C8A 1.403(19) .
C7A C8A 1.403(19) 2_675
C8A C1A 0.99(3) 2_675
C8A C2A 1.22(5) 2_675
C8A C30A 1.38(4) 2_675
C8A C9A 1.408(19) .
C9A C1A 0.86(5) 2_675
C9A C2A 1.40(4) 2_675
C9A C10A 1.408(19) .
C9A C6A 1.43(5) 2_675
C10A C3A 1.43(4) 2_675
C10A C4A 1.62(6) 2_675
C10A C2A 1.75(3) 2_675
Cu1 O6 1.863(14) 4_575
Cu1 O8 1.865(17) 4_574
Cu1 O4 1.872(15) .
Cu1 O1 1.885(17) 2_674
Cu1 O10 2.121(16) .
Cu1 Cu2 2.643(3) .
Cu2 O7 1.836(14) 4_574
Cu2 O5 1.892(15) 4_575
Cu2 O2 1.902(15) 2_674
Cu2 O3 2.046(15) .
Cu2 O9 2.196(15) .
C1B O2 1.268(14) .
C1B O1 1.308(15) .
C2B O7 1.266(14) .
C2B O8 1.338(15) .
O5 C3B 1.261(15) .
O5 Cu2 1.892(15) 3_755
C3B O6 1.288(15) .
O6 Cu1 1.863(14) 3_755
O3 C4B 1.342(15) .
C4B O4 1.259(15) .
O7 Cu2 1.836(14) 3_756
O2 Cu2 1.902(15) 2_676
O1 Cu1 1.885(17) 2_676
O8 Cu1 1.865(17) 3_756
