#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:36:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178787 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/41/4104120.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_4104120
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            'C28 H6 Cu2 O11'
_chemical_formula_weight         645.41
_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                   18.2959(3)
_cell_length_b                   18.2959(3)
_cell_length_c                   17.1099(3)
_cell_measurement_temperature    200(2)
_cell_volume                     5727.37(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28709
_diffrn_reflns_theta_full        66.07
_diffrn_reflns_theta_max         66.07
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.8436
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         9676
_refine_ls_number_restraints     239
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0546
_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)+(0.1000P)²+0.5322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                7201
_reflns_number_total             9676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja809590n_si_002_2.cif
_cod_data_source_block           1'_racL48OEtCu
_cod_database_code               4104120
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 0.72781(16) 0.99943(18) 0.49086(16) 0.0724(15) Uani 1 1 d G
H27A H 0.7561 0.9986 0.4443 0.087 Uiso 1 1 calc R
C28A C 0.7080(2) 1.06580(15) 0.52423(19) 0.0757(15) Uani 1 1 d G
C29A C 0.6666(2) 1.06697(16) 0.59236(19) 0.0902(19) Uani 1 1 d G
H29A H 0.6531 1.1123 0.6152 0.108 Uiso 1 1 calc R
C30A C 0.64506(19) 1.00177(19) 0.62711(16) 0.096(2) Uani 1 1 d G
C31A C 0.6649(2) 0.93540(16) 0.59374(18) 0.099(2) Uani 1 1 d G
H31A H 0.6501 0.8908 0.6175 0.118 Uiso 1 1 calc R
C32A C 0.70625(19) 0.93423(15) 0.52561(18) 0.0747(15) Uani 1 1 d G
C17A C 0.5407(5) 1.0542(5) 0.9931(5) 0.091(3) Uani 0.50 1 d PDU
C18A C 0.5341(7) 1.1061(5) 1.0531(6) 0.113(4) Uani 0.50 1 d PDU
C21A C 0.49759(12) 0.85607(12) 1.18847(12) 0.097(2) Uani 1 1 d G
C22A C 0.56432(12) 0.83641(17) 1.22111(15) 0.0851(17) Uani 1 1 d G
H22A H 0.6086 0.8519 1.1973 0.102 Uiso 1 1 calc R
C23A C 0.56625(14) 0.79412(19) 1.28858(16) 0.0746(15) Uani 1 1 d G
C24A C 0.50144(16) 0.77150(15) 1.32340(14) 0.0739(15) Uani 1 1 d G
H24A H 0.5028 0.7426 1.3695 0.089 Uiso 1 1 calc R
C25A C 0.43471(14) 0.79117(19) 1.29075(17) 0.0725(14) Uani 1 1 d G
C26A C 0.43278(12) 0.83345(18) 1.22329(16) 0.0867(17) Uani 1 1 d G
H26A H 0.3872 0.8469 1.2010 0.104 Uiso 1 1 calc R
C11A C 0.5359(3) 0.9341(3) 0.94614(15) 0.095(3) Uani 0.50 1 d PGDU
C12A C 0.5316(3) 0.9827(2) 1.00854(19) 0.094(3) Uani 0.50 1 d PGDU
C13A C 0.5137(2) 0.95725(16) 1.08277(17) 0.097(3) Uani 0.50 1 d PGDU
C14A C 0.50022(17) 0.88321(16) 1.09461(13) 0.122(5) Uani 0.50 1 d PGDU
C15A C 0.5045(3) 0.8346(2) 1.03221(12) 0.172(6) Uani 0.50 1 d PGDU
C16A C 0.5224(3) 0.8600(3) 0.95797(12) 0.173(6) Uani 0.50 1 d PGDU
C19A C 0.5071(7) 1.0879(6) 1.1273(6) 0.090(3) Uani 0.50 1 d PDU
C20A C 0.5058(15) 1.0114(7) 1.1446(4) 0.069(3) Uani 0.50 1 d PDU
C1A C 0.6189(3) 0.9996(4) 0.7181(2) 0.083(3) Uani 0.50 1 d PGDU
C2A C 0.5446(3) 0.9899(3) 0.7319(2) 0.080(2) Uani 0.50 1 d PGDU
C3A C 0.5205(3) 0.9683(3) 0.8053(3) 0.073(2) Uani 0.50 1 d PGDU
C4A C 0.5705(3) 0.9564(3) 0.8651(2) 0.0707(19) Uani 0.50 1 d PGDU
C5A C 0.6448(3) 0.9660(5) 0.8513(3) 0.122(4) Uani 0.50 1 d PGDU
C6A C 0.6690(3) 0.9876(5) 0.7779(3) 0.142(5) Uani 0.50 1 d PGDU
C7A C 0.5000 1.0000 0.6702(4) 0.0667(19) Uani 1 2 d SDU
C8A C 0.4216(6) 0.9896(6) 0.6844(6) 0.100(4) Uani 0.50 1 d PDU
C9A C 0.3926(6) 0.9686(9) 0.7578(5) 0.122(4) Uani 0.50 1 d PDU
C10A C 0.4474(5) 0.9621(7) 0.8171(5) 0.094(3) Uani 0.50 1 d PDU
Cu1 Cu 0.71276(4) 1.28741(4) 0.46057(3) 0.0676(2) Uani 1 1 d .
Cu2 Cu 0.78744(4) 1.21240(4) 0.35466(2) 0.0654(2) Uani 1 1 d .
C1B C 0.3660(3) 0.7759(3) 1.3308(3) 0.0735(16) Uani 1 1 d .
C2B C 0.6311(4) 0.7769(3) 1.3281(4) 0.0780(17) Uani 1 1 d .
O5 O 0.7628(2) 0.8690(2) 0.4242(2) 0.0837(12) Uani 1 1 d .
C3B C 0.7240(4) 0.8615(3) 0.4839(3) 0.0781(18) Uani 1 1 d .
O6 O 0.6986(3) 0.8064(3) 0.5123(2) 0.0948(15) Uani 1 1 d .
O3 O 0.7633(2) 1.1322(2) 0.4208(2) 0.0843(12) Uani 1 1 d .
C4B C 0.7259(3) 1.1369(3) 0.4822(3) 0.0660(14) Uani 1 1 d .
O4 O 0.6996(2) 1.1929(3) 0.5116(2) 0.0825(12) Uani 1 1 d .
O7 O 0.6940(3) 0.7996(3) 1.2975(3) 0.0883(13) Uani 1 1 d .
O2 O 0.3072(2) 0.7987(2) 1.2987(2) 0.0810(12) Uani 1 1 d .
O1 O 0.3701(2) 0.7379(2) 1.3916(2) 0.0857(12) Uani 1 1 d .
O8 O 0.63060(19) 0.7384(2) 1.3922(2) 0.0744(10) Uani 1 1 d .
O9 O 0.8471(3) 1.1482(3) 0.2731(3) 0.1313(18) Uani 1 1 d .
O10 O 0.6511(4) 1.3501(4) 0.5450(3) 0.173(3) Uani 1 1 d .
O2E O 0.4879(6) 0.8152(6) 0.9010(6) 0.155(4) Uiso 0.50 1 d PD
O1E O 0.6896(5) 0.9458(5) 0.9148(5) 0.129(3) Uiso 0.50 1 d PDU
C1E C 0.7673(8) 0.9470(10) 0.9064(10) 0.151(5) Uiso 0.50 1 d PDU
C3E C 0.4958(9) 0.7393(7) 0.9044(9) 0.134(4) Uiso 0.50 1 d PDU
C4E C 0.426(2) 0.711(2) 0.859(3) 0.48(3) Uiso 0.50 1 d PDU
C2E C 0.8143(18) 0.893(2) 0.874(3) 0.359(19) 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 119.8(3) . .
C29A C28A C4B 120.0(3) . .
C28A C29A C30A 120.0 . .
C31A C30A C29A 120.0 . .
C31A C30A C8A 123.1(5) . 2_675
C29A C30A C8A 113.6(5) . 2_675
C31A C30A C1A 116.6(3) . .
C29A C30A C1A 120.9(3) . .
C8A C30A C1A 34.8(4) 2_675 .
C30A C31A C32A 120.0 . .
C31A C32A C27A 120.0 . .
C31A C32A C3B 121.1(3) . .
C27A C32A C3B 118.8(3) . .
C12A C17A C18A 120.2(8) . .
C12A C17A C12A 54.6(5) . 2_675
C18A C17A C12A 95.6(7) . 2_675
C12A C17A C11A 96.7(6) . 2_675
C18A C17A C11A 101.3(6) . 2_675
C12A C17A C11A 52.5(4) 2_675 2_675
C12A C17A C13A 70.0(5) . 2_675
C18A C17A C13A 54.6(5) . 2_675
C12A C17A C13A 47.8(3) 2_675 2_675
C11A C17A C13A 87.7(5) 2_675 2_675
C12A C17A C16A 137.4(6) . 2_675
C18A C17A C16A 69.2(6) . 2_675
C12A C17A C16A 84.2(5) 2_675 2_675
C11A C17A C16A 42.8(3) 2_675 2_675
C13A C17A C16A 91.5(5) 2_675 2_675
C14A C18A C15A 72.0(8) 2_675 2_675
C14A C18A C19A 32.4(7) 2_675 .
C15A C18A C19A 104.4(9) 2_675 .
C14A C18A C17A 136.8(11) 2_675 .
C15A C18A C17A 113.4(8) 2_675 .
C19A C18A C17A 122.1(9) . .
C14A C18A C13A 62.7(6) 2_675 2_675
C15A C18A C13A 113.4(10) 2_675 2_675
C19A C18A C13A 47.3(5) . 2_675
C17A C18A C13A 77.3(6) . 2_675
C14A C18A C16A 101.4(10) 2_675 2_675
C15A C18A C16A 43.2(4) 2_675 2_675
C19A C18A C16A 128.4(10) . 2_675
C17A C18A C16A 70.3(5) . 2_675
C13A C18A C16A 101.9(7) 2_675 2_675
C22A C21A C26A 120.0 . .
C22A C21A C19A 121.3(5) . 2_675
C26A C21A C19A 117.6(5) . 2_675
C22A C21A C14A 115.8 . .
C26A C21A C14A 121.4 . .
C19A C21A C14A 27.6(5) 2_675 .
C23A C22A C21A 120.0 . .
C22A C23A C24A 120.0 . .
C22A C23A C2B 123.2(3) . .
C24A C23A C2B 116.6(3) . .
C23A C24A C25A 120.0 . .
C26A C25A C24A 120.0 . .
C26A C25A C1B 118.3(3) . .
C24A C25A C1B 121.3(3) . .
C25A C26A C21A 120.0 . .
C12A C11A C16A 120.0 . .
C12A C11A C4A 122.1(3) . .
C16A C11A C4A 116.8(3) . .
C12A C11A C17A 59.3(4) . 2_675
C16A C11A C17A 84.5(4) . 2_675
C4A C11A C17A 138.1(5) . 2_675
C12A C12A C17A 69.0(5) 2_675 .
C12A C12A C13A 87.45(19) 2_675 .
C17A C12A C13A 122.3(4) . .
C12A C12A C11A 110.9(3) 2_675 .
C17A C12A C11A 117.6(4) . .
C13A C12A C11A 120.0 . .
C12A C12A C17A 56.4(5) 2_675 2_675
C17A C12A C17A 120.7(5) . 2_675
C13A C12A C17A 78.8(4) . 2_675
C11A C12A C17A 68.2(4) . 2_675
C12A C12A C13A 47.9(2) 2_675 2_675
C17A C12A C13A 67.5(5) . 2_675
C13A C12A C13A 58.23(15) . 2_675
C11A C12A C13A 157.0(4) . 2_675
C17A C12A C13A 89.6(6) 2_675 2_675
C19A C13A C20A 71.7(7) 2_675 2_675
C19A C13A C12A 153.4(6) 2_675 .
C20A C13A C12A 133.1(5) 2_675 .
C19A C13A C14A 34.1(6) 2_675 .
C20A C13A C14A 105.8(5) 2_675 .
C12A C13A C14A 120.0 . .
C19A C13A C20A 88.6(8) 2_675 .
C20A C13A C20A 18.0(13) 2_675 .
C12A C13A C20A 117.3(4) . .
C14A C13A C20A 122.6(5) . .
C19A C13A C18A 60.2(6) 2_675 2_675
C20A C13A C18A 117.4(11) 2_675 2_675
C12A C13A C18A 94.8(4) . 2_675
C14A C13A C18A 38.1(4) . 2_675
C20A C13A C18A 134.1(10) . 2_675
C19A C13A C13A 124.4(7) 2_675 2_675
C20A C13A C13A 58.5(6) 2_675 2_675
C12A C13A C13A 75.71(16) . 2_675
C14A C13A C13A 150.7(4) . 2_675
C20A C13A C13A 47.3(6) . 2_675
C18A C13A C13A 122.9(6) 2_675 2_675
C19A C13A C17A 106.3(7) 2_675 2_675
C20A C13A C17A 126.9(12) 2_675 2_675
C12A C13A C17A 53.4(3) . 2_675
C14A C13A C17A 85.1(3) . 2_675
C20A C13A C17A 129.0(10) . 2_675
C18A C13A C17A 48.1(4) 2_675 2_675
C13A C13A C17A 86.7(4) 2_675 2_675
C19A C13A C12A 134.5(8) 2_675 2_675
C20A C13A C12A 100.2(9) 2_675 2_675
C12A C13A C12A 44.6(3) . 2_675
C14A C13A C12A 126.2(3) . 2_675
C20A C13A C12A 92.8(7) . 2_675
C18A C13A C12A 88.1(5) 2_675 2_675
C13A C13A C12A 46.06(18) 2_675 2_675
C17A C13A C12A 42.5(3) 2_675 2_675
C19A C14A C18A 106.1(11) 2_675 2_675
C19A C14A C15A 172.4(10) 2_675 .
C18A C14A C15A 66.6(7) 2_675 .
C19A C14A C13A 58.4(7) 2_675 .
C18A C14A C13A 79.2(6) 2_675 .
C15A C14A C13A 120.0 . .
C19A C14A C21A 60.7(7) 2_675 .
C18A C14A C21A 137.9(7) 2_675 .
C15A C14A C21A 123.1 . .
C13A C14A C21A 115.6 . .
C18A C15A C16A 95.5(4) 2_675 .
C18A C15A C14A 41.4(4) 2_675 .
C16A C15A C14A 120.0 . .
C15A C16A C11A 120.0 . .
C15A C16A O2E 109.2(5) . .
C11A C16A O2E 122.7(5) . .
C15A C16A C18A 41.3(3) . 2_675
C11A C16A C18A 84.8(3) . 2_675
O2E C16A C18A 120.1(7) . 2_675
C15A C16A C17A 81.7(3) . 2_675
C11A C16A C17A 52.7(3) . 2_675
O2E C16A C17A 113.3(6) . 2_675
C18A C16A C17A 40.5(4) 2_675 2_675
C14A C19A C13A 87.5(9) 2_675 2_675
C14A C19A C18A 41.5(9) 2_675 .
C13A C19A C18A 72.4(7) 2_675 .
C14A C19A C20A 143.8(11) 2_675 .
C13A C19A C20A 56.3(7) 2_675 .
C18A C19A C20A 115.2(10) . .
C14A C19A C21A 91.6(9) 2_675 2_675
C13A C19A C21A 157.6(12) 2_675 2_675
C18A C19A C21A 120.1(9) . 2_675
C20A C19A C21A 122.3(8) . 2_675
C14A C19A C20A 139.0(11) 2_675 2_675
C13A C19A C20A 51.6(6) 2_675 2_675
C18A C19A C20A 115.0(8) . 2_675
C20A C19A C20A 6.9(18) . 2_675
C21A C19A C20A 124.2(7) 2_675 2_675
C20A C20A C13A 106(4) 2_675 2_675
C20A C20A C19A 151(7) 2_675 .
C13A C20A C19A 51.9(6) 2_675 .
C20A C20A C13A 56(3) 2_675 .
C13A C20A C13A 74.2(4) 2_675 .
C19A C20A C13A 120.9(7) . .
C20A C20A C19A 22(5) 2_675 2_675
C13A C20A C19A 106.1(8) 2_675 2_675
C19A C20A C19A 157.9(9) . 2_675
C13A C20A C19A 39.7(5) . 2_675
C9A C1A C8A 97.8(11) 2_675 2_675
C9A C1A C2A 74.4(8) 2_675 .
C8A C1A C2A 51.1(7) 2_675 .
C9A C1A C6A 73.0(8) 2_675 .
C8A C1A C6A 169.5(7) 2_675 .
C2A C1A C6A 120.0 . .
C9A C1A C30A 139.2(11) 2_675 .
C8A C1A C30A 69.4(7) 2_675 .
C2A C1A C30A 116.8(3) . .
C6A C1A C30A 120.9(3) . .
C8A C2A C7A 73.3(5) 2_675 .
C8A C2A C3A 162.7(5) 2_675 .
C7A C2A C3A 123.6(4) . .
C8A C2A C1A 43.5(5) 2_675 .
C7A C2A C1A 116.3(4) . .
C3A C2A C1A 120.0 . .
C8A C2A C9A 66.2(6) 2_675 2_675
C7A C2A C9A 130.6(7) . 2_675
C3A C2A C9A 97.2(4) . 2_675
C1A C2A C9A 37.7(5) . 2_675
C8A C2A C2A 118.6(7) 2_675 2_675
C7A C2A C2A 51.5(4) . 2_675
C3A C2A C2A 75.6(3) . 2_675
C1A C2A C2A 157.8(7) . 2_675
C9A C2A C2A 131.2(9) 2_675 2_675
C8A C2A C10A 114.4(8) 2_675 2_675
C7A C2A C10A 130.5(6) . 2_675
C3A C2A C10A 53.2(4) . 2_675
C1A C2A C10A 89.8(4) . 2_675
C9A C2A C10A 53.2(5) 2_675 2_675
C2A C2A C10A 88.3(4) 2_675 2_675
C8A C2A C3A 135.6(9) 2_675 2_675
C7A C2A C3A 94.8(5) . 2_675
C3A C2A C3A 46.7(4) . 2_675
C1A C2A C3A 132.5(5) . 2_675
C9A C2A C3A 94.8(6) 2_675 2_675
C2A C2A C3A 45.4(2) 2_675 2_675
C10A C2A C3A 43.9(4) 2_675 2_675
C10A C3A C3A 62.3(6) . 2_675
C10A C3A C2A 118.2(5) . .
C3A C3A C2A 86.2(3) 2_675 .
C10A C3A C4A 121.8(5) . .
C3A C3A C4A 119.3(4) 2_675 .
C2A C3A C4A 120.0 . .
C10A C3A C10A 117.6(7) . 2_675
C3A C3A C10A 58.0(6) 2_675 2_675
C2A C3A C10A 75.0(4) . 2_675
C4A C3A C10A 76.3(5) . 2_675
C10A C3A C2A 60.8(5) . 2_675
C3A C3A C2A 47.1(3) 2_675 2_675
C2A C3A C2A 59.0(3) . 2_675
C4A C3A C2A 165.2(6) . 2_675
C10A C3A C2A 89.6(7) 2_675 2_675
C3A C4A C5A 120.0 . .
C3A C4A C11A 115.0(4) . .
C5A C4A C11A 125.0(4) . .
C3A C4A C10A 52.5(4) . 2_675
C5A C4A C10A 89.8(4) . 2_675
C11A C4A C10A 124.2(5) . 2_675
C6A C5A C4A 120.0 . .
C6A C5A O1E 125.9(5) . .
C4A C5A O1E 113.9(5) . .
C5A C6A C1A 120.0 . .
C5A C6A C9A 97.3(4) . 2_675
C1A C6A C9A 38.1(4) . 2_675
C2A C7A C2A 76.9(6) 2_675 .
C2A C7A C8A 45.2(5) 2_675 .
C2A C7A C8A 116.5(6) . .
C2A C7A C8A 116.5(7) 2_675 2_675
C2A C7A C8A 45.2(4) . 2_675
C8A C7A C8A 161.0(9) . 2_675
C1A C8A C2A 85.4(8) 2_675 2_675
C1A C8A C9A 40.0(7) 2_675 .
C2A C8A C9A 69.2(8) 2_675 .
C1A C8A C7A 145.9(11) 2_675 .
C2A C8A C7A 61.5(6) 2_675 .
C9A C8A C7A 123.3(9) . .
C1A C8A C30A 75.8(8) 2_675 2_675
C2A C8A C30A 150.7(12) 2_675 2_675
C9A C8A C30A 106.8(8) . 2_675
C7A C8A C30A 129.9(8) . 2_675
C1A C9A C8A 42.2(6) 2_675 .
C1A C9A C6A 68.9(12) 2_675 2_675
C8A C9A C6A 111.0(12) . 2_675
C1A C9A C10A 137.5(15) 2_675 .
C8A C9A C10A 112.9(9) . .
C6A C9A C10A 115.4(10) 2_675 .
C1A C9A C2A 67.9(8) 2_675 2_675
C8A C9A C2A 44.6(6) . 2_675
C6A C9A C2A 114.0(15) 2_675 2_675
C10A C9A C2A 72.8(7) . 2_675
C3A C10A C3A 59.6(6) . 2_675
C3A C10A C9A 125.3(7) . .
C3A C10A C9A 96.6(9) 2_675 .
C3A C10A C2A 75.3(5) . 2_675
C3A C10A C2A 51.8(5) 2_675 2_675
C9A C10A C2A 54.0(6) . 2_675
C3A C10A C4A 100.7(7) . 2_675
C3A C10A C4A 51.2(5) 2_675 2_675
C9A C10A C4A 97.6(9) . 2_675
C2A C10A C4A 88.8(7) 2_675 2_675
O6 Cu1 O4 91.2(2) 4_575 .
O6 Cu1 O8 87.7(2) 4_575 4_574
O4 Cu1 O8 167.12(16) . 4_574
O6 Cu1 O1 167.96(17) 4_575 2_674
O4 Cu1 O1 88.00(19) . 2_674
O8 Cu1 O1 90.35(18) 4_574 2_674
O6 Cu1 O10 94.9(2) 4_575 .
O4 Cu1 O10 96.1(2) . .
O8 Cu1 O10 96.7(2) 4_574 .
O1 Cu1 O10 97.1(2) 2_674 .
O6 Cu1 Cu2 85.70(11) 4_575 .
O4 Cu1 Cu2 84.89(12) . .
O8 Cu1 Cu2 82.23(11) 4_574 .
O1 Cu1 Cu2 82.27(12) 2_674 .
O10 Cu1 Cu2 178.79(14) . .
O3 Cu2 O5 89.70(18) . 4_575
O3 Cu2 O7 169.53(17) . 4_574
O5 Cu2 O7 90.8(2) 4_575 4_574
O3 Cu2 O2 90.25(18) . 2_674
O5 Cu2 O2 167.90(16) 4_575 2_674
O7 Cu2 O2 87.1(2) 4_574 2_674
O3 Cu2 O9 94.76(18) . .
O5 Cu2 O9 97.78(19) 4_575 .
O7 Cu2 O9 95.5(2) 4_574 .
O2 Cu2 O9 94.3(2) 2_674 .
O3 Cu2 Cu1 82.73(12) . .
O5 Cu2 Cu1 81.84(11) 4_575 .
O7 Cu2 Cu1 87.00(12) 4_574 .
O2 Cu2 Cu1 86.16(12) 2_674 .
O9 Cu2 Cu1 177.45(15) . .
O1 C1B O2 126.0(6) . .
O1 C1B C25A 116.4(5) . .
O2 C1B C25A 117.5(5) . .
O8 C2B O7 120.4(6) . .
O8 C2B C23A 121.4(5) . .
O7 C2B C23A 118.2(5) . .
C3B O5 Cu2 122.9(4) . 3_755
O6 C3B O5 129.5(6) . .
O6 C3B C32A 116.8(5) . .
O5 C3B C32A 113.8(5) . .
C3B O6 Cu1 120.0(4) . 3_755
C4B O3 Cu2 124.8(4) . .
O4 C4B O3 127.4(5) . .
O4 C4B C28A 115.6(4) . .
O3 C4B C28A 117.0(5) . .
C4B O4 Cu1 120.2(4) . .
C2B O7 Cu2 121.2(4) . 3_756
C1B O2 Cu2 119.5(4) . 2_676
C1B O1 Cu1 125.5(4) . 2_676
C2B O8 Cu1 128.8(4) . 3_756
C3E O2E C16A 119.9(10) . .
C5A O1E C1E 119.8(10) . .
C2E C1E O1E 129(2) . .
O2E C3E C4E 102.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C27A C28A 1.3900 .
C27A C32A 1.3900 .
C28A C29A 1.3900 .
C28A C4B 1.521(6) .
C29A C30A 1.3900 .
C30A C31A 1.3900 .
C30A C8A 1.573(12) 2_675
C30A C1A 1.630(4) .
C31A C32A 1.3900 .
C32A C3B 1.544(6) .
C17A C12A 1.345(10) .
C17A C18A 1.405(12) .
C17A C12A 1.508(12) 2_675
C17A C11A 1.629(12) 2_675
C17A C13A 1.842(11) 2_675
C17A C16A 2.038(12) 2_675
C18A C14A 0.967(12) 2_675
C18A C15A 1.342(13) 2_675
C18A C19A 1.401(12) .
C18A C13A 1.539(12) 2_675
C18A C16A 2.024(13) 2_675
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C21A C19A 1.468(10) 2_675
C21A C14A 1.6816 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C23A C2B 1.401(7) .
C24A C25A 1.3900 .
C25A C26A 1.3900 .
C25A C1B 1.458(7) .
C11A C12A 1.3916 .
C11A C16A 1.3918 .
C11A C4A 1.579(4) .
C11A C17A 1.629(11) 2_675
C12A C12A 1.317(10) 2_675
C12A C13A 1.3916 .
C12A C17A 1.508(11) 2_675
C12A C13A 1.873(6) 2_675
C13A C19A 1.187(9) 2_675
C13A C20A 1.255(13) 2_675
C13A C14A 1.3918 .
C13A C20A 1.456(11) .
C13A C18A 1.539(11) 2_675
C13A C13A 1.643(6) 2_675
C13A C17A 1.842(10) 2_675
C13A C12A 1.873(6) 2_675
C14A C19A 0.781(12) 2_675
C14A C18A 0.967(11) 2_675
C14A C15A 1.3918 .
C15A C18A 1.342(12) 2_675
C15A C16A 1.3915 .
C16A O2E 1.422(10) .
C16A C18A 2.024(11) 2_675
C16A C17A 2.038(11) 2_675
C19A C14A 0.780(13) 2_675
C19A C13A 1.187(10) 2_675
C19A C20A 1.432(14) .
C19A C21A 1.468(10) 2_675
C19A C20A 1.856(19) 2_675
C20A C20A 0.47(3) 2_675
C20A C13A 1.255(14) 2_675
C20A C19A 1.856(19) 2_675
C1A C9A 0.918(13) 2_675
C1A C8A 0.960(10) 2_675
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C8A 1.086(12) 2_675
C2A C7A 1.346(6) .
C2A C3A 1.3900 .
C2A C9A 1.446(13) 2_675
C2A C2A 1.675(10) 2_675
C2A C10A 1.708(10) 2_675
C2A C3A 1.892(6) 2_675
C3A C10A 1.356(10) .
C3A C3A 1.379(11) 2_675
C3A C4A 1.3900 .
C3A C10A 1.416(13) 2_675
C3A C2A 1.893(9) 2_675
C4A C5A 1.3900 .
C4A C10A 1.733(12) 2_675
C5A C6A 1.3900 .
C5A O1E 1.409(9) .
C6A C9A 1.425(14) 2_675
C7A C2A 1.346(7) 2_675
C7A C8A 1.467(10) .
C7A C8A 1.467(10) 2_675
C8A C1A 0.960(10) 2_675
C8A C2A 1.086(13) 2_675
C8A C9A 1.416(11) .
C8A C30A 1.573(13) 2_675
C9A C1A 0.918(13) 2_675
C9A C6A 1.425(17) 2_675
C9A C10A 1.432(12) .
C9A C2A 1.446(15) 2_675
C10A C3A 1.416(14) 2_675
C10A C2A 1.708(13) 2_675
C10A C4A 1.733(15) 2_675
Cu1 O6 1.945(5) 4_575
Cu1 O4 1.952(5) .
Cu1 O8 1.960(4) 4_574
Cu1 O1 1.976(4) 2_674
Cu1 O10 2.162(5) .
Cu1 Cu2 2.6523(5) .
Cu2 O3 1.905(5) .
Cu2 O5 1.961(4) 4_575
Cu2 O7 1.985(5) 4_574
Cu2 O2 1.990(4) 2_674
Cu2 O9 2.126(4) .
C1B O1 1.254(7) .
C1B O2 1.277(6) .
C2B O8 1.303(7) .
C2B O7 1.330(7) .
O5 C3B 1.251(7) .
O5 Cu2 1.961(4) 3_755
C3B O6 1.212(7) .
O6 Cu1 1.945(5) 3_755
O3 C4B 1.257(7) .
C4B O4 1.239(6) .
O7 Cu2 1.985(5) 3_756
O2 Cu2 1.990(4) 2_676
O1 Cu1 1.976(4) 2_676
O8 Cu1 1.960(4) 3_756
O2E C3E 1.397(13) .
O1E C1E 1.429(13) .
C1E C2E 1.42(3) .
C3E C4E 1.574(19) .
