#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:37:57 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178878 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/07/4110709.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_4110709
loop_
_publ_author_name
'Hiroyasu Furukawa'
'Jaheon Kim'
'Katherine E. Plass'
'Omar M. Yaghi'
_publ_contact_author_address
; 
Department of Chemistry and Biochemistry
University of Caligornia-Los Angeles 
Los Angeles, CA 90095 
USA 
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Professor Omar M. Yaghi'
_publ_section_title
;
 Crystal Structure, Dissolution, and Deposition of a 5 nm Functionalized
 Metal-Organic Great Rhombicuboctahedron
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8398
_journal_page_last               8399
_journal_paper_doi               10.1021/ja062491e
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C640 H1072 Cu24 N32 O176'
_chemical_formula_weight         13556.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                   33.5715(7)
_cell_length_b                   33.5715(7)
_cell_length_c                   68.2468(14)
_cell_measurement_reflns_used    8779
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      2.17
_cell_volume                     76917(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruekr XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'omega and phi scan'
_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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       75
_diffrn_reflns_limit_l_min       -75
_diffrn_reflns_number            274510
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         0.68
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       prism
_exptl_crystal_F_000             28960
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         27810
_refine_ls_number_restraints     128
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3336
_refine_ls_wR_factor_ref         0.3641
_reflns_number_gt                12244
_reflns_number_total             27810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062491esi20060411_120201.cif
_cod_data_source_block           MOP18
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4110709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 1.04063(3) 0.08154(3) 0.205581(16) 0.0612(4) Uani 1 1 d D
Cu2 Cu 1.05383(4) 0.02847(4) 0.233119(16) 0.0657(4) Uani 1 1 d .
Cu3 Cu 0.87410(4) 0.04598(3) 0.124887(15) 0.0599(4) Uani 1 1 d .
Cu4 Cu 0.83328(4) -0.02110(3) 0.124828(16) 0.0643(4) Uani 1 1 d .
Cu5 Cu 0.84063(3) 0.21049(3) 0.206565(15) 0.0589(4) Uani 1 1 d .
Cu6 Cu 0.78792(4) 0.19815(3) 0.234082(16) 0.0623(4) Uani 1 1 d .
O1A O 1.00935(19) 0.0396(2) 0.19317(9) 0.0717(19) Uani 1 1 d .
O2A O 1.02092(19) -0.00590(19) 0.21601(10) 0.0748(19) Uani 1 1 d .
O3A O 0.90601(18) 0.01876(19) 0.14499(8) 0.0643(17) Uani 1 1 d .
O4A O 0.8729(2) -0.03897(18) 0.14405(9) 0.0702(18) Uani 1 1 d .
O5A O 0.9437(4) -0.1244(3) 0.19454(17) 0.189(6) Uani 1 1 d .
C1A C 0.97682(18) -0.0217(2) 0.19040(9) 0.068(3) Uani 1 1 d G
C2A C 0.9532(2) -0.00727(16) 0.17527(9) 0.064(3) Uani 1 1 d G
H2AA H 0.9556 0.0197 0.1712 0.077 Uiso 1 1 calc R
C3A C 0.92600(19) -0.0323(2) 0.16606(8) 0.070(3) Uani 1 1 d G
C4A C 0.9225(2) -0.07174(19) 0.17197(11) 0.095(4) Uani 1 1 d G
H4AA H 0.9039 -0.0888 0.1657 0.113 Uiso 1 1 calc R
C5A C 0.9461(3) -0.08620(16) 0.18710(12) 0.105(4) Uani 1 1 d G
C6A C 0.9733(2) -0.0612(2) 0.19632(9) 0.092(4) Uani 1 1 d G
H6AA H 0.9895 -0.0711 0.2067 0.111 Uiso 1 1 calc R
C7A C 1.0042(3) 0.0078(3) 0.20102(14) 0.057(3) Uani 1 1 d .
C8A C 0.8985(3) -0.0159(3) 0.15051(13) 0.062(3) Uani 1 1 d .
O1B O 0.8368(2) 0.06349(18) 0.14484(8) 0.0676(18) Uani 1 1 d .
O2B O 0.80296(19) 0.00548(19) 0.14630(9) 0.0716(19) Uani 1 1 d .
O3B O 0.81767(19) 0.16185(18) 0.19488(8) 0.0666(18) Uani 1 1 d .
O4B O 0.7685(2) 0.15484(19) 0.21675(10) 0.090(2) Uani 1 1 d .
O5B O 0.6998(3) 0.0276(3) 0.19465(18) 0.178(5) Uani 1 1 d .
C1B C 0.7863(2) 0.05647(19) 0.16799(9) 0.069(3) Uani 1 1 d G
C2B C 0.79700(17) 0.09235(18) 0.17668(9) 0.066(3) Uani 1 1 d G
H2BA H 0.8196 0.1065 0.1721 0.079 Uiso 1 1 calc R
C3B C 0.7746(2) 0.10747(16) 0.19212(9) 0.070(3) Uani 1 1 d G
C4B C 0.7415(2) 0.0867(2) 0.19887(11) 0.121(5) Uani 1 1 d G
H4BA H 0.7262 0.0970 0.2094 0.145 Uiso 1 1 calc R
C5B C 0.7308(2) 0.0508(2) 0.19018(13) 0.137(6) Uani 1 1 d G
C6B C 0.7532(2) 0.03571(18) 0.17474(11) 0.109(4) Uani 1 1 d G
H6BA H 0.7459 0.0112 0.1688 0.131 Uiso 1 1 calc R
C7B C 0.8121(3) 0.0395(3) 0.15192(11) 0.050(2) Uani 1 1 d .
C8B C 0.7901(3) 0.1449(2) 0.20204(14) 0.067(3) Uani 1 1 d .
O1C O 0.87484(18) 0.17658(18) 0.22276(8) 0.0672(18) Uani 1 1 d .
O2C O 0.8267(2) 0.1616(2) 0.24436(10) 0.095(3) Uani 1 1 d .
O3C O 0.99509(18) 0.09506(18) 0.22207(9) 0.0689(18) Uani 1 1 d .
O4C O 1.0045(2) 0.0483(2) 0.24506(9) 0.0753(19) Uani 1 1 d .
O5C O 0.8874(3) 0.0588(3) 0.28894(14) 0.163(5) Uani 1 1 d .
C1C C 0.88757(18) 0.12788(18) 0.24700(9) 0.069(3) Uani 1 1 d G
C2C C 0.87483(19) 0.1087(2) 0.26393(10) 0.100(4) Uani 1 1 d G
H2CA H 0.8498 0.1154 0.2696 0.119 Uiso 1 1 calc R
C3C C 0.8986(2) 0.0798(2) 0.27261(9) 0.116(5) Uani 1 1 d G
C4C C 0.9352(2) 0.07005(19) 0.26434(10) 0.093(4) Uani 1 1 d G
H4CA H 0.9515 0.0503 0.2703 0.112 Uiso 1 1 calc R
C5C C 0.94795(16) 0.0892(2) 0.24741(9) 0.062(3) Uani 1 1 d G
C6C C 0.92413(19) 0.11812(18) 0.23874(8) 0.065(3) Uani 1 1 d G
H6CA H 0.9328 0.1312 0.2272 0.077 Uiso 1 1 calc R
C7C C 0.8604(3) 0.1576(2) 0.23687(14) 0.060(3) Uani 1 1 d .
C8C C 0.9856(3) 0.0761(3) 0.23756(15) 0.058(3) Uani 1 1 d .
O1D O 0.8356(2) 0.05915(19) 0.10437(9) 0.0733(19) Uani 1 1 d .
O2D O 0.7983(2) 0.0042(2) 0.10566(9) 0.0768(19) Uani 1 1 d .
O3D O 0.8084(2) 0.16103(19) 0.05587(9) 0.0689(18) Uani 1 1 d .
O4D O 0.7639(2) 0.1502(2) 0.03286(10) 0.080(2) Uani 1 1 d .
O5D O 0.6893(4) 0.0297(5) 0.0580(2) 0.265(9) Uani 1 1 d .
C1D C 0.7804(2) 0.0543(2) 0.08333(9) 0.069(3) Uani 1 1 d G
C2D C 0.79161(18) 0.0892(2) 0.07384(10) 0.074(3) Uani 1 1 d G
H2DA H 0.8151 0.1028 0.0777 0.089 Uiso 1 1 calc R
C3D C 0.7685(2) 0.10416(19) 0.05864(10) 0.075(3) Uani 1 1 d G
C4D C 0.7341(2) 0.0842(3) 0.05293(10) 0.113(5) Uani 1 1 d G
H4DA H 0.7183 0.0944 0.0425 0.135 Uiso 1 1 calc R
C5D C 0.7228(2) 0.0494(3) 0.06241(13) 0.118(5) Uani 1 1 d G
C6D C 0.7460(3) 0.0344(2) 0.07761(12) 0.128(5) Uani 1 1 d G
H6DA H 0.7383 0.0106 0.0841 0.153 Uiso 1 1 calc R
C7D C 0.8081(3) 0.0368(3) 0.09879(13) 0.067(3) Uani 1 1 d .
C8D C 0.7822(3) 0.1414(3) 0.04762(15) 0.060(3) Uani 1 1 d .
O1E O 0.77041(19) 0.34412(18) 0.14502(8) 0.0689(18) Uani 1 1 d .
O2E O 0.71456(19) 0.3801(2) 0.14641(8) 0.0689(18) Uani 1 1 d .
O3E O 0.79745(19) 0.24196(18) 0.19442(8) 0.0682(18) Uani 1 1 d .
O4E O 0.75576(18) 0.23624(19) 0.21931(8) 0.0658(18) Uani 1 1 d .
O5E O 0.6364(2) 0.3184(3) 0.19899(11) 0.111(3) Uani 1 1 d .
C1E C 0.72350(18) 0.32687(17) 0.16874(7) 0.057(2) Uani 1 1 d G
C2E C 0.74915(14) 0.29908(18) 0.17703(8) 0.063(3) Uani 1 1 d G
H2EA H 0.7748 0.2950 0.1716 0.076 Uiso 1 1 calc R
C3E C 0.73721(17) 0.27729(16) 0.19332(8) 0.055(2) Uani 1 1 d G
C4E C 0.69961(18) 0.28330(18) 0.20133(7) 0.071(3) Uani 1 1 d G
H4EA H 0.6914 0.2684 0.2125 0.086 Uiso 1 1 calc R
C5E C 0.67396(14) 0.3111(2) 0.19304(9) 0.074(3) Uani 1 1 d G
C6E C 0.68590(17) 0.33287(18) 0.17675(9) 0.067(3) Uani 1 1 d G
H6EA H 0.6684 0.3519 0.1711 0.081 Uiso 1 1 calc R
C7E C 0.7375(3) 0.3539(3) 0.15192(11) 0.056(3) Uani 1 1 d .
C8E C 0.7673(3) 0.2496(2) 0.20335(13) 0.051(2) Uani 1 1 d .
O1F O 0.92679(19) 0.38355(18) 0.22169(9) 0.0726(19) Uani 1 1 d .
O2F O 0.91581(19) 0.4284(2) 0.24556(9) 0.0730(19) Uani 1 1 d .
O3F O 0.85497(19) 0.25758(18) 0.22219(9) 0.0746(19) Uani 1 1 d .
O4F O 0.81472(19) 0.2434(2) 0.24697(9) 0.0719(19) Uani 1 1 d .
O5F O 0.8429(2) 0.3532(2) 0.29585(9) 0.097(2) Uani 1 1 d .
C1F C 0.88785(17) 0.36448(16) 0.24835(8) 0.059(2) Uani 1 1 d G
C2F C 0.87662(18) 0.32930(18) 0.23914(6) 0.066(3) Uani 1 1 d G
H2FA H 0.8852 0.3240 0.2261 0.079 Uiso 1 1 calc R
C3F C 0.85291(18) 0.30186(15) 0.24897(8) 0.056(2) Uani 1 1 d G
C4F C 0.84043(18) 0.30960(17) 0.26801(8) 0.075(3) Uani 1 1 d G
H4FA H 0.8242 0.2908 0.2747 0.090 Uiso 1 1 calc R
C5F C 0.8517(2) 0.3448(2) 0.27722(6) 0.073(3) Uani 1 1 d G
C6F C 0.87536(19) 0.37222(16) 0.26739(8) 0.067(3) Uani 1 1 d G
H6FA H 0.8830 0.3963 0.2737 0.081 Uiso 1 1 calc R
C7F C 0.9115(3) 0.3954(3) 0.23787(13) 0.062(3) Uani 1 1 d .
C8F C 0.8387(3) 0.2642(2) 0.23846(13) 0.052(2) Uani 1 1 d .
C9A C 0.9356(8) -0.1511(6) 0.1810(4) 0.251(11) Uiso 1 1 d D
H9AA H 0.9544 -0.1483 0.1699 0.302 Uiso 1 1 calc R
H9AB H 0.9082 -0.1471 0.1760 0.302 Uiso 1 1 calc R
C10A C 0.9396(10) -0.1933(7) 0.1901(5) 0.348(17) Uiso 1 1 d D
H10A H 0.9656 -0.1958 0.1969 0.417 Uiso 1 1 calc R
H10B H 0.9182 -0.1976 0.1999 0.417 Uiso 1 1 calc R
C11A C 0.9366(11) -0.2245(12) 0.1736(5) 0.40(2) Uiso 1 1 d D
H11A H 0.9123 -0.2199 0.1656 0.481 Uiso 1 1 calc R
H11B H 0.9601 -0.2230 0.1649 0.481 Uiso 1 1 calc R
C12A C 0.935(2) -0.2653(15) 0.1837(9) 0.681(6) Uiso 1 1 d D
H12A H 0.9150 -0.2620 0.1945 0.817 Uiso 1 1 calc R
H12B H 0.9608 -0.2688 0.1901 0.817 Uiso 1 1 calc R
C13A C 0.925(2) -0.3059(18) 0.1744(8) 0.681(6) Uiso 1 1 d D
H13A H 0.9482 -0.3122 0.1661 0.817 Uiso 1 1 calc R
H13B H 0.9026 -0.3006 0.1653 0.817 Uiso 1 1 calc R
C14A C 0.914(2) -0.346(2) 0.1846(7) 0.681(6) Uiso 1 1 d D
H14A H 0.8852 -0.3468 0.1877 0.817 Uiso 1 1 calc R
H14B H 0.9294 -0.3491 0.1969 0.817 Uiso 1 1 calc R
C15A C 0.926(2) -0.3769(18) 0.1691(9) 0.681(6) Uiso 1 1 d D
H15A H 0.9082 -0.3760 0.1575 0.817 Uiso 1 1 calc R
H15B H 0.9539 -0.3741 0.1649 0.817 Uiso 1 1 calc R
C16A C 0.919(2) -0.415(2) 0.1813(8) 0.681(6) Uiso 1 1 d D
H16A H 0.8932 -0.4147 0.1882 0.817 Uiso 1 1 calc R
H16B H 0.9410 -0.4197 0.1907 0.817 Uiso 1 1 calc R
C17A C 0.920(2) -0.444(2) 0.1638(10) 0.681(6) Uiso 1 1 d D
H17A H 0.9383 -0.4310 0.1544 0.817 Uiso 1 1 calc R
H17B H 0.9351 -0.4671 0.1690 0.817 Uiso 1 1 calc R
C18A C 0.8888(14) -0.463(2) 0.1504(11) 0.681(6) Uiso 1 1 d D
H18A H 0.8762 -0.4410 0.1433 0.817 Uiso 1 1 calc R
H18B H 0.8681 -0.4739 0.1594 0.817 Uiso 1 1 calc R
C19A C 0.8944(18) -0.496(2) 0.1349(11) 0.681(6) Uiso 1 1 d D
H19A H 0.8939 -0.5229 0.1411 0.817 Uiso 1 1 calc R
H19B H 0.9201 -0.4928 0.1280 0.817 Uiso 1 1 calc R
C20A C 0.8589(18) -0.4908(19) 0.1207(8) 0.681(6) Uiso 1 1 d D
H20A H 0.8559 -0.5148 0.1127 0.817 Uiso 1 1 calc R
H20B H 0.8638 -0.4678 0.1122 0.817 Uiso 1 1 calc R
H20C H 0.8344 -0.4865 0.1283 0.817 Uiso 1 1 calc R
C9B C 0.6697(6) 0.0452(6) 0.2051(3) 0.208(9) Uiso 1 1 d D
H9BA H 0.6644 0.0718 0.1993 0.249 Uiso 1 1 calc R
H9BZ H 0.6789 0.0493 0.2187 0.249 Uiso 1 1 calc R
C10B C 0.6306(8) 0.0213(9) 0.2054(5) 0.311(14) Uiso 1 1 d D
H10C H 0.6134 0.0325 0.2158 0.374 Uiso 1 1 calc R
H10Z H 0.6370 -0.0064 0.2092 0.374 Uiso 1 1 calc R
C11B C 0.6063(11) 0.0201(12) 0.1862(5) 0.43(2) Uiso 1 1 d D
H11C H 0.6254 0.0260 0.1755 0.511 Uiso 1 1 calc R
H11Z H 0.5878 0.0430 0.1868 0.511 Uiso 1 1 calc R
C12B C 0.5811(17) -0.0159(14) 0.1790(8) 0.681(6) Uiso 1 1 d D
H12C H 0.5532 -0.0075 0.1813 0.817 Uiso 1 1 calc R
H12Z H 0.5845 -0.0156 0.1645 0.817 Uiso 1 1 calc R
C13B C 0.582(2) -0.0605(14) 0.1844(8) 0.681(6) Uiso 1 1 d D
H13C H 0.5723 -0.0639 0.1980 0.817 Uiso 1 1 calc R
H13D H 0.6091 -0.0708 0.1835 0.817 Uiso 1 1 calc R
C14B C 0.5542(13) -0.084(2) 0.1703(9) 0.681(6) Uiso 1 1 d D
H14C H 0.5283 -0.0902 0.1766 0.817 Uiso 1 1 calc R
H14D H 0.5493 -0.0691 0.1581 0.817 Uiso 1 1 calc R
C15B C 0.5777(18) -0.1230(15) 0.1661(6) 0.681(6) Uiso 1 1 d D
H15B H 0.6065 -0.1194 0.1687 0.817 Uiso 1 1 calc R
H15C H 0.5739 -0.1319 0.1524 0.817 Uiso 1 1 calc R
C16B C 0.5587(15) -0.1527(11) 0.1808(9) 0.681(6) Uiso 1 1 d D
H16C H 0.5682 -0.1403 0.1932 0.817 Uiso 1 1 calc R
H16D H 0.5771 -0.1754 0.1789 0.817 Uiso 1 1 calc R
C17B C 0.5212(10) -0.1770(11) 0.1896(9) 0.681(6) Uiso 1 1 d D
H17C H 0.5326 -0.2041 0.1907 0.817 Uiso 1 1 calc R
H17D H 0.5206 -0.1669 0.2033 0.817 Uiso 1 1 calc R
C18B C 0.4764(13) -0.1869(17) 0.1863(8) 0.681(6) Uiso 1 1 d D
H18B H 0.4748 -0.1886 0.1719 0.817 Uiso 1 1 calc R
H18C H 0.4634 -0.1613 0.1897 0.817 Uiso 1 1 calc R
C19B C 0.4445(17) -0.2179(13) 0.1929(6) 0.681(6) Uiso 1 1 d D
H19B H 0.4579 -0.2395 0.2003 0.817 Uiso 1 1 calc R
H19Y H 0.4255 -0.2048 0.2020 0.817 Uiso 1 1 calc R
C20B C 0.4208(10) -0.2364(12) 0.1756(8) 0.681(6) Uiso 1 1 d D
H20D H 0.4300 -0.2638 0.1734 0.817 Uiso 1 1 calc R
H20E H 0.4252 -0.2205 0.1638 0.817 Uiso 1 1 calc R
H20F H 0.3924 -0.2367 0.1788 0.817 Uiso 1 1 calc R
C9C C 0.8494(6) 0.0671(5) 0.2971(3) 0.178(7) Uiso 1 1 d D
H9CA H 0.8281 0.0593 0.2879 0.213 Uiso 1 1 calc R
H9CB H 0.8468 0.0960 0.2999 0.213 Uiso 1 1 calc R
C10C C 0.8461(7) 0.0429(7) 0.3163(3) 0.259(11) Uiso 1 1 d D
H10D H 0.8710 0.0449 0.3240 0.310 Uiso 1 1 calc R
H10E H 0.8235 0.0523 0.3244 0.310 Uiso 1 1 calc R
C11C C 0.8391(9) 0.0000(8) 0.3091(4) 0.309(14) Uiso 1 1 d D
H11D H 0.8561 -0.0044 0.2974 0.371 Uiso 1 1 calc R
H11E H 0.8111 -0.0021 0.3047 0.371 Uiso 1 1 calc R
C12C C 0.8472(19) -0.0347(12) 0.3238(6) 0.681(6) Uiso 1 1 d D
H12D H 0.8766 -0.0340 0.3227 0.817 Uiso 1 1 calc R
H12E H 0.8419 -0.0191 0.3359 0.817 Uiso 1 1 calc R
C13C C 0.845(2) -0.0764(11) 0.3338(7) 0.681(6) Uiso 1 1 d D
H13E H 0.8642 -0.0753 0.3447 0.817 Uiso 1 1 calc R
H13Q H 0.8182 -0.0775 0.3399 0.817 Uiso 1 1 calc R
C14C C 0.8509(19) -0.1178(14) 0.3243(6) 0.681(6) Uiso 1 1 d D
H14E H 0.8796 -0.1235 0.3226 0.817 Uiso 1 1 calc R
H14F H 0.8379 -0.1189 0.3113 0.817 Uiso 1 1 calc R
C15C C 0.832(2) -0.1487(11) 0.3384(7) 0.681(6) Uiso 1 1 d D
H15D H 0.8501 -0.1543 0.3495 0.817 Uiso 1 1 calc R
H15E H 0.8066 -0.1380 0.3438 0.817 Uiso 1 1 calc R
C16C C 0.823(2) -0.1876(13) 0.3269(5) 0.681(6) Uiso 1 1 d D
H16E H 0.7988 -0.1831 0.3192 0.817 Uiso 1 1 calc R
H16Q H 0.8453 -0.1911 0.3174 0.817 Uiso 1 1 calc R
C17C C 0.818(2) -0.2278(12) 0.3377(5) 0.681(6) Uiso 1 1 d D
H17E H 0.7938 -0.2262 0.3459 0.817 Uiso 1 1 calc R
H17Q H 0.8410 -0.2314 0.3467 0.817 Uiso 1 1 calc R
C18C C 0.8149(13) -0.2655(12) 0.3247(5) 0.681(6) Uiso 1 1 d D
H18D H 0.7913 -0.2616 0.3163 0.817 Uiso 1 1 calc R
H18E H 0.8384 -0.2651 0.3159 0.817 Uiso 1 1 calc R
C19C C 0.812(2) -0.3083(13) 0.3327(5) 0.681(6) Uiso 1 1 d D
H19C H 0.7868 -0.3108 0.3402 0.817 Uiso 1 1 calc R
H19D H 0.8342 -0.3126 0.3421 0.817 Uiso 1 1 calc R
C20C C 0.8133(19) -0.3420(12) 0.3172(7) 0.681(6) Uiso 1 1 d D
H20G H 0.8074 -0.3676 0.3234 0.817 Uiso 1 1 calc R
H20H H 0.8398 -0.3431 0.3112 0.817 Uiso 1 1 calc R
H20I H 0.7934 -0.3367 0.3070 0.817 Uiso 1 1 calc R
C9D C 0.6538(12) 0.0481(12) 0.0475(6) 0.41(2) Uiso 1 1 d D
H9DA H 0.6564 0.0454 0.0331 0.498 Uiso 1 1 calc R
H9DB H 0.6509 0.0767 0.0508 0.498 Uiso 1 1 calc R
C10D C 0.6180(13) 0.0235(12) 0.0553(6) 0.42(2) Uiso 1 1 d D
H10F H 0.6280 0.0078 0.0666 0.500 Uiso 1 1 calc R
H10G H 0.6109 0.0041 0.0449 0.500 Uiso 1 1 calc R
C11D C 0.5782(18) 0.044(5) 0.0621(19) 1.5(2) Uiso 1 1 d D
H11F H 0.5739 0.0329 0.0754 1.848 Uiso 1 1 calc R
H11W H 0.5856 0.0720 0.0640 1.848 Uiso 1 1 calc R
C12D C 0.5353(19) 0.0459(17) 0.0533(9) 0.681(6) Uiso 1 1 d D
H12F H 0.5402 0.0487 0.0390 0.817 Uiso 1 1 calc R
H12W H 0.5251 0.0185 0.0550 0.817 Uiso 1 1 calc R
C13D C 0.498(2) 0.0720(12) 0.0566(6) 0.681(6) Uiso 1 1 d D
H13F H 0.5021 0.0940 0.0472 0.817 Uiso 1 1 calc R
H13G H 0.5034 0.0839 0.0696 0.817 Uiso 1 1 calc R
C14D C 0.452(2) 0.0680(13) 0.0568(6) 0.681(6) Uiso 1 1 d D
H14G H 0.4459 0.0959 0.0605 0.817 Uiso 1 1 calc R
H14H H 0.4497 0.0533 0.0693 0.817 Uiso 1 1 calc R
C15D C 0.4103(17) 0.057(2) 0.0484(8) 0.681(6) Uiso 1 1 d D
H15F H 0.4024 0.0771 0.0385 0.817 Uiso 1 1 calc R
H15G H 0.4117 0.0308 0.0418 0.817 Uiso 1 1 calc R
C16D C 0.3786(18) 0.056(2) 0.0649(8) 0.681(6) Uiso 1 1 d D
H16F H 0.3807 0.0798 0.0731 0.817 Uiso 1 1 calc R
H16W H 0.3836 0.0321 0.0733 0.817 Uiso 1 1 calc R
C17D C 0.3361(18) 0.0528(19) 0.0560(8) 0.681(6) Uiso 1 1 d D
H17F H 0.3422 0.0558 0.0419 0.817 Uiso 1 1 calc R
H17G H 0.3307 0.0240 0.0577 0.817 Uiso 1 1 calc R
C18D C 0.2932(19) 0.0696(14) 0.0566(7) 0.681(6) Uiso 1 1 d D
H18F H 0.3005 0.0972 0.0603 0.817 Uiso 1 1 calc R
H18G H 0.2855 0.0574 0.0693 0.817 Uiso 1 1 calc R
C19D C 0.2498(15) 0.0793(15) 0.0494(7) 0.681(6) Uiso 1 1 d D
H19E H 0.2407 0.0548 0.0427 0.817 Uiso 1 1 calc R
H19W H 0.2337 0.0813 0.0616 0.817 Uiso 1 1 calc R
C20D C 0.2353(15) 0.1136(16) 0.0365(9) 0.681(6) Uiso 1 1 d D
H20J H 0.2249 0.1028 0.0241 0.817 Uiso 1 1 calc R
H20K H 0.2575 0.1317 0.0337 0.817 Uiso 1 1 calc R
H20L H 0.2141 0.1282 0.0432 0.817 Uiso 1 1 calc R
C9E C 0.6224(3) 0.2949(4) 0.2136(2) 0.120(5) Uiso 1 1 d D
H9EA H 0.6338 0.3033 0.2263 0.144 Uiso 1 1 calc R
H9EB H 0.6301 0.2668 0.2112 0.144 Uiso 1 1 calc R
C10E C 0.5767(4) 0.2989(6) 0.2139(3) 0.197(8) Uiso 1 1 d D
H10H H 0.5679 0.3017 0.2277 0.237 Uiso 1 1 calc R
H10I H 0.5692 0.3238 0.2070 0.237 Uiso 1 1 calc R
C11E C 0.5538(11) 0.2641(9) 0.2046(7) 0.56(4) Uiso 1 1 d D
H11G H 0.5651 0.2580 0.1915 0.678 Uiso 1 1 calc R
H11H H 0.5254 0.2715 0.2029 0.678 Uiso 1 1 calc R
C12E C 0.5569(19) 0.2272(16) 0.2179(6) 0.681(6) Uiso 1 1 d D
H12G H 0.5409 0.2320 0.2298 0.817 Uiso 1 1 calc R
H12V H 0.5850 0.2242 0.2220 0.817 Uiso 1 1 calc R
C13E C 0.5431(17) 0.1875(10) 0.2085(8) 0.681(6) Uiso 1 1 d D
H13H H 0.5239 0.1945 0.1981 0.817 Uiso 1 1 calc R
H13I H 0.5667 0.1759 0.2019 0.817 Uiso 1 1 calc R
C14E C 0.5242(18) 0.1540(18) 0.2206(6) 0.681(6) Uiso 1 1 d D
H14I H 0.4962 0.1608 0.2239 0.817 Uiso 1 1 calc R
H14J H 0.5391 0.1501 0.2330 0.817 Uiso 1 1 calc R
C15E C 0.5256(15) 0.1161(13) 0.2081(9) 0.681(6) Uiso 1 1 d D
H15H H 0.5264 0.0924 0.2168 0.817 Uiso 1 1 calc R
H15V H 0.5502 0.1161 0.2001 0.817 Uiso 1 1 calc R
C16E C 0.4888(17) 0.1139(18) 0.1947(9) 0.681(6) Uiso 1 1 d D
H16G H 0.4641 0.1144 0.2026 0.817 Uiso 1 1 calc R
H16H H 0.4884 0.1367 0.1855 0.817 Uiso 1 1 calc R
C17E C 0.4921(19) 0.0745(18) 0.1833(10) 0.681(6) Uiso 1 1 d D
H17H H 0.5027 0.0551 0.1929 0.817 Uiso 1 1 calc R
H17V H 0.5138 0.0789 0.1737 0.817 Uiso 1 1 calc R
C18E C 0.460(2) 0.0511(16) 0.1718(10) 0.681(6) Uiso 1 1 d D
H18H H 0.4447 0.0331 0.1805 0.817 Uiso 1 1 calc R
H18I H 0.4718 0.0356 0.1609 0.817 Uiso 1 1 calc R
C19E C 0.4346(16) 0.0865(15) 0.1644(9) 0.681(6) Uiso 1 1 d D
H19F H 0.4512 0.1108 0.1654 0.817 Uiso 1 1 calc R
H19G H 0.4121 0.0899 0.1736 0.817 Uiso 1 1 calc R
C20E C 0.4169(17) 0.0852(14) 0.1434(9) 0.681(6) Uiso 1 1 d D
H20M H 0.3907 0.0981 0.1433 0.817 Uiso 1 1 calc R
H20N H 0.4141 0.0574 0.1392 0.817 Uiso 1 1 calc R
H20O H 0.4348 0.0993 0.1344 0.817 Uiso 1 1 calc R
C9F C 0.8235(3) 0.3235(3) 0.30755(15) 0.089(3) Uiso 1 1 d D
H9FA H 0.8385 0.2981 0.3071 0.106 Uiso 1 1 calc R
H9FB H 0.7962 0.3185 0.3026 0.106 Uiso 1 1 calc R
C10F C 0.8221(4) 0.3397(4) 0.32885(17) 0.125(5) Uiso 1 1 d D
H10J H 0.8106 0.3669 0.3290 0.150 Uiso 1 1 calc R
H10K H 0.8052 0.3223 0.3371 0.150 Uiso 1 1 calc R
C11F C 0.8650(5) 0.3405(8) 0.3368(4) 0.260(11) Uiso 1 1 d D
H11I H 0.8759 0.3664 0.3325 0.313 Uiso 1 1 calc R
H11Y H 0.8793 0.3199 0.3292 0.313 Uiso 1 1 calc R
C12F C 0.8801(15) 0.3355(18) 0.3580(4) 0.681(6) Uiso 1 1 d D
H12H H 0.8746 0.3080 0.3626 0.817 Uiso 1 1 calc R
H12Y H 0.8657 0.3541 0.3667 0.817 Uiso 1 1 calc R
C13F C 0.9252(16) 0.3437(13) 0.3594(10) 0.681(6) Uiso 1 1 d D
H13J H 0.9302 0.3685 0.3520 0.817 Uiso 1 1 calc R
H13K H 0.9309 0.3499 0.3733 0.817 Uiso 1 1 calc R
C14F C 0.9572(15) 0.3136(15) 0.3528(10) 0.681(6) Uiso 1 1 d D
H14K H 0.9580 0.3128 0.3383 0.817 Uiso 1 1 calc R
H14L H 0.9500 0.2867 0.3576 0.817 Uiso 1 1 calc R
C15F C 0.9987(15) 0.3251(18) 0.3607(9) 0.681(6) Uiso 1 1 d D
H15I H 1.0048 0.3527 0.3566 0.817 Uiso 1 1 calc R
H15J H 0.9979 0.3246 0.3752 0.817 Uiso 1 1 calc R
C16F C 1.0326(18) 0.2976(14) 0.3537(7) 0.681(6) Uiso 1 1 d D
H16I H 1.0258 0.2690 0.3549 0.817 Uiso 1 1 calc R
H16J H 1.0415 0.3038 0.3402 0.817 Uiso 1 1 calc R
C17F C 1.0627(17) 0.3113(13) 0.3694(6) 0.681(6) Uiso 1 1 d D
H17I H 1.0675 0.3404 0.3689 0.817 Uiso 1 1 calc R
H17Y H 1.0545 0.3034 0.3827 0.817 Uiso 1 1 calc R
C18F C 1.0985(17) 0.2874(19) 0.3621(9) 0.681(6) Uiso 1 1 d D
H18J H 1.1001 0.2899 0.3477 0.817 Uiso 1 1 calc R
H18Y H 1.0941 0.2589 0.3652 0.817 Uiso 1 1 calc R
C19F C 1.1385(18) 0.300(2) 0.3709(10) 0.681(6) Uiso 1 1 d D
H19H H 1.1449 0.3273 0.3659 0.817 Uiso 1 1 calc R
H19I H 1.1352 0.3026 0.3853 0.817 Uiso 1 1 calc R
C20F C 1.1744(19) 0.273(2) 0.3669(9) 0.681(6) Uiso 1 1 d D
H20P H 1.1991 0.2885 0.3682 0.817 Uiso 1 1 calc R
H20Q H 1.1724 0.2623 0.3536 0.817 Uiso 1 1 calc R
H20R H 1.1746 0.2513 0.3764 0.817 Uiso 1 1 calc R
O1S O 1.0275(4) 0.1249(2) 0.18320(11) 0.192(6) Uani 1 1 d D
N1S N 0.9613(6) 0.1351(8) 0.1726(5) 0.510(14) Uiso 1 1 d D
C1S C 0.9929(6) 0.1276(8) 0.1832(3) 0.510(14) Uiso 1 1 d D
H1SA H 0.9840 0.1221 0.1962 0.612 Uiso 1 1 calc R
C2S C 0.9730(8) 0.1746(9) 0.1617(5) 0.510(14) Uiso 1 1 d D
H2SA H 1.0020 0.1781 0.1622 0.612 Uiso 1 1 calc R
H2SB H 0.9600 0.1973 0.1680 0.612 Uiso 1 1 calc R
H2SC H 0.9645 0.1730 0.1480 0.612 Uiso 1 1 calc R
C3S C 0.9228(7) 0.1209(10) 0.1698(6) 0.510(14) Uiso 1 1 d D
H3SA H 0.9177 0.0988 0.1788 0.612 Uiso 1 1 calc R
H3SB H 0.9199 0.1116 0.1562 0.612 Uiso 1 1 calc R
H3SC H 0.9037 0.1424 0.1722 0.612 Uiso 1 1 calc R
O2S O 0.9062(3) 0.1012(2) 0.12263(18) 0.167(5) Uani 1 1 d .
O1O O 0.74607(17) 0.18866(18) 0.25738(8) 0.0631(17) Uani 1 1 d .
O2O O 0.8838(3) 0.2208(3) 0.18375(11) 0.146(4) Uani 1 1 d .
O3O O 1.0634(3) -0.0184(2) 0.25535(10) 0.107(3) Uani 1 1 d .
O4O O 0.7994(3) -0.0761(2) 0.12653(11) 0.106(3) Uani 1 1 d .
C1O C 0.7431(5) 0.1521(5) 0.2674(2) 0.150(6) Uiso 1 1 d D
H100 H 0.7667 0.1520 0.2761 0.180 Uiso 1 1 calc R
H101 H 0.7489 0.1320 0.2572 0.180 Uiso 1 1 calc R
C2O C 0.7105(13) 0.1327(17) 0.2798(8) 0.681(6) Uiso 1 1 d D
H102 H 0.6901 0.1230 0.2705 0.817 Uiso 1 1 calc R
H103 H 0.6979 0.1545 0.2873 0.817 Uiso 1 1 calc R
C3O C 0.7175(19) 0.0986(17) 0.2944(7) 0.681(6) Uiso 1 1 d D
H104 H 0.7372 0.1060 0.3046 0.817 Uiso 1 1 calc R
H105 H 0.6925 0.0900 0.3008 0.817 Uiso 1 1 calc R
C4O C 0.7337(18) 0.0669(11) 0.2805(7) 0.681(6) Uiso 1 1 d D
H106 H 0.7466 0.0463 0.2888 0.817 Uiso 1 1 calc R
H107 H 0.7551 0.0796 0.2728 0.817 Uiso 1 1 calc R
C5O C 0.7064(13) 0.045(2) 0.2660(10) 0.681(6) Uiso 1 1 d D
H108 H 0.6950 0.0638 0.2564 0.817 Uiso 1 1 calc R
H109 H 0.6843 0.0316 0.2730 0.817 Uiso 1 1 calc R
C6O C 0.7332(19) 0.0140(18) 0.2556(8) 0.681(6) Uiso 1 1 d D
H110 H 0.7377 0.0268 0.2428 0.817 Uiso 1 1 calc R
H111 H 0.7587 0.0172 0.2628 0.817 Uiso 1 1 calc R
C7O C 0.7341(16) -0.0306(16) 0.2502(9) 0.681(6) Uiso 1 1 d D
H112 H 0.7313 -0.0466 0.2623 0.817 Uiso 1 1 calc R
H113 H 0.7603 -0.0370 0.2444 0.817 Uiso 1 1 calc R
C8O C 0.7010(17) -0.0430(15) 0.2356(8) 0.681(6) Uiso 1 1 d D
H114 H 0.7117 -0.0623 0.2263 0.817 Uiso 1 1 calc R
H115 H 0.6915 -0.0194 0.2286 0.817 Uiso 1 1 calc R
H116 H 0.6788 -0.0550 0.2429 0.817 Uiso 1 1 calc R
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
O1F Cu1 O1A 169.7(3) 6_654 .
O1F Cu1 O3C 88.5(3) 6_654 .
O1A Cu1 O3C 89.8(3) . .
O1F Cu1 O3D 89.9(3) 6_654 12_756
O1A Cu1 O3D 89.2(3) . 12_756
O3C Cu1 O3D 165.9(3) . 12_756
O1F Cu1 O1S 96.3(3) 6_654 .
O1A Cu1 O1S 94.0(3) . .
O3C Cu1 O1S 95.3(4) . .
O3D Cu1 O1S 98.8(4) 12_756 .
O4D Cu2 O4C 169.9(3) 12_756 .
O4D Cu2 O2F 90.9(3) 12_756 6_654
O4C Cu2 O2F 90.5(3) . 6_654
O4D Cu2 O2A 88.1(3) 12_756 .
O4C Cu2 O2A 88.3(3) . .
O2F Cu2 O2A 167.2(3) 6_654 .
O4D Cu2 O3O 95.2(3) 12_756 .
O4C Cu2 O3O 94.5(3) . .
O2F Cu2 O3O 98.8(3) 6_654 .
O2A Cu2 O3O 94.1(3) . .
O1E Cu3 O1B 170.3(3) 12_756 .
O1E Cu3 O1D 87.8(3) 12_756 .
O1B Cu3 O1D 90.4(3) . .
O1E Cu3 O3A 89.0(3) 12_756 .
O1B Cu3 O3A 90.1(3) . .
O1D Cu3 O3A 164.7(3) . .
O1E Cu3 O2S 93.2(3) 12_756 .
O1B Cu3 O2S 96.5(3) . .
O1D Cu3 O2S 94.9(4) . .
O3A Cu3 O2S 100.2(4) . .
O2D Cu4 O2E 89.3(3) . 12_756
O2D Cu4 O4A 171.4(3) . .
O2E Cu4 O4A 89.7(3) 12_756 .
O2D Cu4 O2B 89.5(3) . .
O2E Cu4 O2B 166.6(3) 12_756 .
O4A Cu4 O2B 89.5(3) . .
O2D Cu4 O4O 95.1(3) . .
O2E Cu4 O4O 99.1(3) 12_756 .
O4A Cu4 O4O 93.4(3) . .
O2B Cu4 O4O 94.2(3) . .
O1C Cu5 O3F 91.0(3) . .
O1C Cu5 O3B 88.6(3) . .
O3F Cu5 O3B 168.4(2) . .
O1C Cu5 O3E 167.9(2) . .
O3F Cu5 O3E 88.7(3) . .
O3B Cu5 O3E 89.2(3) . .
O1C Cu5 O2O 96.1(3) . .
O3F Cu5 O2O 95.6(3) . .
O3B Cu5 O2O 95.9(3) . .
O3E Cu5 O2O 96.0(3) . .
O2C Cu6 O4E 168.7(3) . .
O2C Cu6 O4F 91.2(3) . .
O4E Cu6 O4F 88.7(3) . .
O2C Cu6 O4B 88.4(3) . .
O4E Cu6 O4B 89.4(3) . .
O4F Cu6 O4B 168.5(3) . .
O2C Cu6 O1O 94.5(2) . .
O4E Cu6 O1O 96.8(2) . .
O4F Cu6 O1O 94.7(2) . .
O4B Cu6 O1O 96.8(3) . .
C7A O1A Cu1 121.5(6) . .
C7A O2A Cu2 121.2(6) . .
C8A O3A Cu3 122.2(6) . .
C8A O4A Cu4 121.2(6) . .
C9A O5A C5A 112.7(12) . .
C2A C1A C6A 120.0 . .
C2A C1A C7A 117.9(6) . .
C6A C1A C7A 122.0(6) . .
C1A C2A C3A 120.0 . .
C4A C3A C2A 120.0 . .
C4A C3A C8A 119.9(6) . .
C2A C3A C8A 120.0(6) . .
C5A C4A C3A 120.0 . .
O5A C5A C4A 124.2(7) . .
O5A C5A C6A 115.7(7) . .
C4A C5A C6A 120.0 . .
C5A C6A C1A 120.0 . .
O1A C7A O2A 128.5(9) . .
O1A C7A C1A 116.6(8) . .
O2A C7A C1A 114.6(8) . .
O4A C8A O3A 128.0(9) . .
O4A C8A C3A 116.6(8) . .
O3A C8A C3A 115.2(8) . .
C7B O1B Cu3 120.1(5) . .
C7B O2B Cu4 120.7(6) . .
C8B O3B Cu5 122.2(6) . .
C8B O4B Cu6 118.1(6) . .
C5B O5B C9B 116.0(12) . .
C2B C1B C6B 120.0 . .
C2B C1B C7B 119.3(5) . .
C6B C1B C7B 120.7(5) . .
C3B C2B C1B 120.0 . .
C2B C3B C4B 120.0 . .
C2B C3B C8B 117.1(5) . .
C4B C3B C8B 122.7(5) . .
C5B C4B C3B 120.0 . .
O5B C5B C6B 112.4(6) . .
O5B C5B C4B 127.6(6) . .
C6B C5B C4B 120.0 . .
C5B C6B C1B 120.0 . .
O2B C7B O1B 129.5(8) . .
O2B C7B C1B 115.4(7) . .
O1B C7B C1B 114.6(7) . .
O3B C8B O4B 129.5(9) . .
O3B C8B C3B 118.6(7) . .
O4B C8B C3B 111.8(8) . .
C7C O1C Cu5 120.2(6) . .
C7C O2C Cu6 122.2(6) . .
C8C O3C Cu1 123.9(6) . .
C8C O4C Cu2 121.0(6) . .
C3C O5C C9C 117.8(10) . .
C2C C1C C6C 120.0 . .
C2C C1C C7C 119.9(5) . .
C6C C1C C7C 120.0(5) . .
C1C C2C C3C 120.0 . .
O5C C3C C4C 116.8(6) . .
O5C C3C C2C 123.2(6) . .
C4C C3C C2C 120.0 . .
C3C C4C C5C 120.0 . .
C4C C5C C6C 120.0 . .
C4C C5C C8C 119.8(6) . .
C6C C5C C8C 120.0(6) . .
C5C C6C C1C 120.0 . .
O2C C7C O1C 127.7(9) . .
O2C C7C C1C 115.3(8) . .
O1C C7C C1C 116.9(8) . .
O4C C8C O3C 126.3(9) . .
O4C C8C C5C 117.9(8) . .
O3C C8C C5C 115.8(7) . .
C7D O1D Cu3 124.8(6) . .
C7D O2D Cu4 118.5(7) . .
C8D O3D Cu1 122.8(6) . 15_665
C8D O4D Cu2 121.9(7) . 15_665
C5D O5D C9D 124.3(19) . .
C2D C1D C6D 120.0 . .
C2D C1D C7D 118.8(7) . .
C6D C1D C7D 121.0(7) . .
C3D C2D C1D 120.0 . .
C2D C3D C4D 120.0 . .
C2D C3D C8D 119.5(7) . .
C4D C3D C8D 120.4(7) . .
C5D C4D C3D 120.0 . .
O5D C5D C4D 122.6(8) . .
O5D C5D C6D 117.3(8) . .
C4D C5D C6D 120.0 . .
C5D C6D C1D 120.0 . .
O2D C7D O1D 127.9(10) . .
O2D C7D C1D 116.1(9) . .
O1D C7D C1D 115.5(8) . .
O4D C8D O3D 127.4(9) . .
O4D C8D C3D 117.0(9) . .
O3D C8D C3D 115.3(8) . .
C7E O1E Cu3 121.0(6) . 15_665
C7E O2E Cu4 121.4(6) . 15_665
C8E O3E Cu5 121.0(6) . .
C8E O4E Cu6 121.1(6) . .
C5E O5E C9E 116.1(8) . .
C2E C1E C6E 120.0 . .
C2E C1E C7E 120.7(5) . .
C6E C1E C7E 119.0(5) . .
C1E C2E C3E 120.0 . .
C4E C3E C2E 120.0 . .
C4E C3E C8E 120.7(5) . .
C2E C3E C8E 119.1(5) . .
C3E C4E C5E 120.0 . .
O5E C5E C6E 114.5(5) . .
O5E C5E C4E 125.4(5) . .
C6E C5E C4E 120.0 . .
C5E C6E C1E 120.0 . .
O2E C7E O1E 129.1(8) . .
O2E C7E C1E 117.4(7) . .
O1E C7E C1E 113.4(8) . .
O3E C8E O4E 129.0(9) . .
O3E C8E C3E 117.0(7) . .
O4E C8E C3E 113.8(7) . .
C7F O1F Cu1 121.7(6) . 6_654
C7F O2F Cu2 122.6(6) . 6_654
C8F O3F Cu5 120.9(6) . .
C8F O4F Cu6 122.1(6) . .
C5F O5F C9F 118.9(7) . .
C2F C1F C6F 120.0 . .
C2F C1F C7F 121.3(5) . .
C6F C1F C7F 118.6(5) . .
C3F C2F C1F 120.0 . .
C4F C3F C2F 120.0 . .
C4F C3F C8F 119.9(5) . .
C2F C3F C8F 120.0(5) . .
C3F C4F C5F 120.0 . .
O5F C5F C6F 116.5(5) . .
O5F C5F C4F 123.4(5) . .
C6F C5F C4F 120.0 . .
C5F C6F C1F 120.0 . .
O2F C7F O1F 126.8(9) . .
O2F C7F C1F 118.9(7) . .
O1F C7F C1F 114.3(8) . .
O4F C8F O3F 127.6(8) . .
O4F C8F C3F 117.3(7) . .
O3F C8F C3F 115.0(7) . .
O5A C9A C10A 109(2) . .
C11A C10A C9A 109(3) . .
C12A C11A C10A 106(3) . .
C11A C12A C13A 128(5) . .
C12A C13A C14A 129(5) . .
C13A C14A C15A 102.6(15) . .
C16A C15A C14A 99(5) . .
C15A C16A C17A 96(4) . .
C18A C17A C16A 136(6) . .
C17A C18A C19A 129(3) . .
C18A C19A C20A 105(5) . .
O5B C9B C10B 114(2) . .
C9B C10B C11B 117(3) . .
C10B C11B C12B 125(3) . .
C13B C12B C11B 132(5) . .
C12B C13B C14B 110(5) . .
C15B C14B C13B 104.1(14) . .
C14B C15B C16B 102(4) . .
C15B C16B C17B 152(6) . .
C18B C17B C16B 144(6) . .
C17B C18B C19B 140(5) . .
C20B C19B C18B 113.6(17) . .
O5C C9C C10C 107.1(16) . .
C11C C10C C9C 103.6(19) . .
C10C C11C C12C 118(3) . .
C13C C12C C11C 160(6) . .
C14C C13C C12C 128(3) . .
C13C C14C C15C 106.7(14) . .
C16C C15C C14C 109(4) . .
C17C C16C C15C 121(2) . .
C16C C17C C18C 116(2) . .
C19C C18C C17C 124(2) . .
C18C C19C C20C 116(2) . .
O5D C9D C10D 103(3) . .
C9D C10D C11D 122(8) . .
C12D C11D C10D 134(8) . .
C13D C12D C11D 136(5) . .
C12D C13D C14D 139(3) . .
C13D C14D C15D 156(4) . .
C16D C15D C14D 111(5) . .
C15D C16D C17D 111(5) . .
C18D C17D C16D 145(4) . .
C17D C18D C19D 158(4) . .
C20D C19D C18D 129(2) . .
O5E C9E C10E 107.8(12) . .
C11E C10E C9E 115(2) . .
C10E C11E C12E 110(3) . .
C11E C12E C13E 115(2) . .
C14E C13E C12E 122(4) . .
C13E C14E C15E 107.3(15) . .
C14E C15E C16E 110(4) . .
C17E C16E C15E 107(4) . .
C16E C17E C18E 130(5) . .
C17E C18E C19E 99(4) . .
C18E C19E C20E 119(5) . .
O5F C9F C10F 106.9(9) . .
C11F C10F C9F 108.0(14) . .
C10F C11F C12F 130(3) . .
C11F C12F C13F 111(4) . .
C14F C13F C12F 123(2) . .
C13F C14F C15F 111(5) . .
C16F C15F C14F 114(4) . .
C17F C16F C15F 95.3(14) . .
C18F C17F C16F 97.8(13) . .
C17F C18F C19F 114(4) . .
C20F C19F C18F 117(5) . .
C1S O1S Cu1 104.9(12) . .
C1S N1S C3S 140(2) . .
C1S N1S C2S 102.8(14) . .
C3S N1S C2S 117.1(16) . .
O1S C1S N1S 145(2) . .
C1O O1O Cu6 122.4(8) . .
O1O C1O C2O 134(3) . .
C1O C2O C3O 125(5) . .
C4O C3O C2O 100(4) . .
C3O C4O C5O 122(5) . .
C4O C5O C6O 106(2) . .
C7O C6O C5O 141(7) . .
C6O C7O C8O 114(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1F 1.944(6) 6_654
Cu1 O1A 1.951(6) .
Cu1 O3C 1.952(6) .
Cu1 O3D 1.961(6) 12_756
Cu1 O1S 2.155(7) .
Cu2 O4D 1.953(7) 12_756
Cu2 O4C 1.962(7) .
Cu2 O2F 1.963(6) 6_654
Cu2 O2A 1.979(6) .
Cu2 O3O 2.209(7) .
Cu3 O1E 1.929(6) 12_756
Cu3 O1B 1.941(6) .
Cu3 O1D 1.957(7) .
Cu3 O3A 1.966(6) .
Cu3 O2S 2.149(7) .
Cu4 O2D 1.953(7) .
Cu4 O2E 1.960(6) 12_756
Cu4 O4A 1.963(6) .
Cu4 O2B 1.995(6) .
Cu4 O4O 2.174(7) .
Cu5 O1C 1.959(6) .
Cu5 O3F 1.967(6) .
Cu5 O3B 1.974(6) .
Cu5 O3E 1.976(6) .
Cu5 O2O 2.155(7) .
Cu6 O2C 1.923(7) .
Cu6 O4E 1.954(6) .
Cu6 O4F 1.973(7) .
Cu6 O4B 1.985(7) .
Cu6 O1O 2.146(5) .
O1A C7A 1.206(10) .
O2A C7A 1.254(10) .
O3A C8A 1.250(10) .
O4A C8A 1.236(10) .
O5A C9A 1.32(2) .
O5A C5A 1.382(10) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A C7A 1.534(10) .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C3A C8A 1.510(11) .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
O1B C7B 1.254(9) .
O2B C7B 1.242(9) .
O3B C8B 1.192(9) .
O4B C8B 1.283(9) .
O5B C5B 1.337(9) .
O5B C9B 1.37(2) .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C1B C7B 1.511(9) .
C2B C3B 1.3900 .
C3B C4B 1.3900 .
C3B C8B 1.519(10) .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
O1C C7C 1.252(10) .
O2C C7C 1.249(10) .
O3C C8C 1.275(10) .
O4C C8C 1.239(9) .
O5C C3C 1.371(9) .
O5C C9C 1.422(18) .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C1C C7C 1.518(10) .
C2C C3C 1.3900 .
C3C C4C 1.3900 .
C4C C5C 1.3900 .
C5C C6C 1.3900 .
C5C C8C 1.498(10) .
O1D C7D 1.248(10) .
O2D C7D 1.237(10) .
O3D C8D 1.236(10) .
O3D Cu1 1.961(6) 15_665
O4D C8D 1.217(10) .
O4D Cu2 1.953(7) 15_665
O5D C5D 1.338(11) .
O5D C9D 1.52(4) .
C1D C2D 1.3900 .
C1D C6D 1.3900 .
C1D C7D 1.526(11) .
C2D C3D 1.3900 .
C3D C4D 1.3900 .
C3D C8D 1.529(11) .
C4D C5D 1.3900 .
C5D C6D 1.3900 .
O1E C7E 1.245(9) .
O1E Cu3 1.929(6) 15_665
O2E C7E 1.228(10) .
O2E Cu4 1.960(6) 15_665
O3E C8E 1.208(9) .
O4E C8E 1.240(9) .
O5E C5E 1.347(8) .
O5E C9E 1.353(13) .
C1E C2E 1.3900 .
C1E C6E 1.3900 .
C1E C7E 1.538(9) .
C2E C3E 1.3900 .
C3E C4E 1.3900 .
C3E C8E 1.535(10) .
C4E C5E 1.3900 .
C5E C6E 1.3900 .
O1F C7F 1.281(9) .
O1F Cu1 1.944(6) 6_654
O2F C7F 1.236(10) .
O2F Cu2 1.963(6) 6_654
O3F C8F 1.258(9) .
O4F C8F 1.212(9) .
O5F C5F 1.335(7) .
O5F C9F 1.435(12) .
C1F C2F 1.3900 .
C1F C6F 1.3900 .
C1F C7F 1.490(10) .
C2F C3F 1.3900 .
C3F C4F 1.3900 .
C3F C8F 1.531(10) .
C4F C5F 1.3900 .
C5F C6F 1.3900 .
C9A C10A 1.553(10) .
C10A C11A 1.546(10) .
C11A C12A 1.536(10) .
C12A C13A 1.537(10) .
C13A C14A 1.545(10) .
C14A C15A 1.547(10) .
C15A C16A 1.535(10) .
C16A C17A 1.549(10) .
C17A C18A 1.535(10) .
C18A C19A 1.536(10) .
C19A C20A 1.549(10) .
C9B C10B 1.540(10) .
C10B C11B 1.545(10) .
C11B C12B 1.555(9) .
C12B C13B 1.543(10) .
C13B C14B 1.551(10) .
C14B C15B 1.550(10) .
C15B C16B 1.554(10) .
C16B C17B 1.617(8) .
C17B C18B 1.554(10) .
C18B C19B 1.561(10) .
C19B C20B 1.552(10) .
C9C C10C 1.541(10) .
C10C C11C 1.540(10) .
C11C C12C 1.564(10) .
C12C C13C 1.558(10) .
C13C C14C 1.546(10) .
C14C C15C 1.554(10) .
C15C C16C 1.550(10) .
C16C C17C 1.550(10) .
C17C C18C 1.550(10) .
C18C C19C 1.541(10) .
C19C C20C 1.554(10) .
C9D C10D 1.552(10) .
C10D C11D 1.569(9) .
C11D C12D 1.562(10) .
C12D C13D 1.547(10) .
C13D C14D 1.547(8) .
C14D C15D 1.558(10) .
C15D C16D 1.547(10) .
C16D C17D 1.552(9) .
C17D C18D 1.549(10) .
C18D C19D 1.572(10) .
C19D C20D 1.533(10) .
C9E C10E 1.544(9) .
C10E C11E 1.538(10) .
C11E C12E 1.540(10) .
C12E C13E 1.546(10) .
C13E C14E 1.533(10) .
C14E C15E 1.534(10) .
C15E C16E 1.541(10) .
C16E C17E 1.538(10) .
C17E C18E 1.542(10) .
C18E C19E 1.552(10) .
C19E C20E 1.553(10) .
C9F C10F 1.553(9) .
C10F C11F 1.541(10) .
C11F C12F 1.541(10) .
C12F C13F 1.542(10) .
C13F C14F 1.540(10) .
C14F C15F 1.545(10) .
C15F C16F 1.539(10) .
C16F C17F 1.537(10) .
C17F C18F 1.530(10) .
C18F C19F 1.536(10) .
C19F C20F 1.535(10) .
O1S C1S 1.167(17) .
N1S C1S 1.308(15) .
N1S C3S 1.389(15) .
N1S C2S 1.572(18) .
O1O C1O 1.408(15) .
C1O C2O 1.528(10) .
C2O C3O 1.536(10) .
C3O C4O 1.525(10) .
C4O C5O 1.538(10) .
C5O C6O 1.544(10) .
C6O C7O 1.544(10) .
C7O C8O 1.548(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O1F Cu1 O1A C7A 2(2) 6_654
O3C Cu1 O1A C7A -79.1(8) .
O3D Cu1 O1A C7A 86.8(8) 12_756
O1S Cu1 O1A C7A -174.4(8) .
O4D Cu2 O2A C7A -90.5(7) 12_756
O4C Cu2 O2A C7A 80.0(7) .
O2F Cu2 O2A C7A -5.0(17) 6_654
O3O Cu2 O2A C7A 174.4(7) .
O1E Cu3 O3A C8A -84.4(7) 12_756
O1B Cu3 O3A C8A 85.9(7) .
O1D Cu3 O3A C8A -6.2(14) .
O2S Cu3 O3A C8A -177.5(7) .
O2D Cu4 O4A C8A 6(2) .
O2E Cu4 O4A C8A 89.1(7) 12_756
O2B Cu4 O4A C8A -77.6(7) .
O4O Cu4 O4A C8A -171.8(7) .
C6A C1A C2A C3A 0.0 .
C7A C1A C2A C3A -175.8(7) .
C1A C2A C3A C4A 0.0 .
C1A C2A C3A C8A 176.1(7) .
C2A C3A C4A C5A 0.0 .
C8A C3A C4A C5A -176.1(7) .
C9A O5A C5A C4A 36(2) .
C9A O5A C5A C6A -146.9(15) .
C3A C4A C5A O5A 177.2(10) .
C3A C4A C5A C6A 0.0 .
O5A C5A C6A C1A -177.5(9) .
C4A C5A C6A C1A 0.0 .
C2A C1A C6A C5A 0.0 .
C7A C1A C6A C5A 175.7(7) .
Cu1 O1A C7A O2A -10.5(15) .
Cu1 O1A C7A C1A 176.1(5) .
Cu2 O2A C7A O1A 11.7(15) .
Cu2 O2A C7A C1A -174.7(5) .
C2A C1A C7A O1A -14.2(11) .
C6A C1A C7A O1A 170.0(7) .
C2A C1A C7A O2A 171.5(6) .
C6A C1A C7A O2A -4.3(10) .
Cu4 O4A C8A O3A -7.8(14) .
Cu4 O4A C8A C3A 176.7(5) .
Cu3 O3A C8A O4A 4.4(14) .
Cu3 O3A C8A C3A 180.0(5) .
C4A C3A C8A O4A 1.8(10) .
C2A C3A C8A O4A -174.3(6) .
C4A C3A C8A O3A -174.3(6) .
C2A C3A C8A O3A 9.6(10) .
O1E Cu3 O1B C7B 9(2) 12_756
O1D Cu3 O1B C7B 88.7(7) .
O3A Cu3 O1B C7B -76.0(7) .
O2S Cu3 O1B C7B -176.3(7) .
O2D Cu4 O2B C7B -87.5(7) .
O2E Cu4 O2B C7B -2.6(17) 12_756
O4A Cu4 O2B C7B 84.0(7) .
O4O Cu4 O2B C7B 177.4(7) .
O1C Cu5 O3B C8B 87.3(8) .
O3F Cu5 O3B C8B -1.1(19) .
O3E Cu5 O3B C8B -80.8(8) .
O2O Cu5 O3B C8B -176.7(8) .
O2C Cu6 O4B C8B -73.5(8) .
O4E Cu6 O4B C8B 95.5(8) .
O4F Cu6 O4B C8B 15(2) .
O1O Cu6 O4B C8B -167.8(7) .
C6B C1B C2B C3B 0.0 .
C7B C1B C2B C3B -176.9(7) .
C1B C2B C3B C4B 0.0 .
C1B C2B C3B C8B 174.9(7) .
C2B C3B C4B C5B 0.0 .
C8B C3B C4B C5B -174.6(8) .
C9B O5B C5B C6B -160.4(13) .
C9B O5B C5B C4B 19(2) .
C3B C4B C5B O5B -178.9(12) .
C3B C4B C5B C6B 0.0 .
O5B C5B C6B C1B 179.1(10) .
C4B C5B C6B C1B 0.0 .
C2B C1B C6B C5B 0.0 .
C7B C1B C6B C5B 176.9(7) .
Cu4 O2B C7B O1B 7.5(14) .
Cu4 O2B C7B C1B 178.8(5) .
Cu3 O1B C7B O2B -11.4(14) .
Cu3 O1B C7B C1B 177.2(5) .
C2B C1B C7B O2B 172.9(6) .
C6B C1B C7B O2B -4.0(10) .
C2B C1B C7B O1B -14.5(10) .
C6B C1B C7B O1B 168.6(6) .
Cu5 O3B C8B O4B 5.9(16) .
Cu5 O3B C8B C3B -179.5(6) .
Cu6 O4B C8B O3B -13.9(16) .
Cu6 O4B C8B C3B 171.1(6) .
C2B C3B C8B O3B 8.3(12) .
C4B C3B C8B O3B -177.0(8) .
C2B C3B C8B O4B -176.2(7) .
C4B C3B C8B O4B -1.5(11) .
O3F Cu5 O1C C7C 95.2(7) .
O3B Cu5 O1C C7C -73.2(7) .
O3E Cu5 O1C C7C 6.7(17) .
O2O Cu5 O1C C7C -169.1(7) .
O4E Cu6 O2C C7C 10(2) .
O4F Cu6 O2C C7C -79.2(8) .
O4B Cu6 O2C C7C 89.3(8) .
O1O Cu6 O2C C7C -174.0(8) .
O1F Cu1 O3C C8C -89.2(7) 6_654
O1A Cu1 O3C C8C 80.7(7) .
O3D Cu1 O3C C8C -5.4(16) 12_756
O1S Cu1 O3C C8C 174.7(7) .
O4D Cu2 O4C C8C -16(2) 12_756
O2F Cu2 O4C C8C 82.3(7) 6_654
O2A Cu2 O4C C8C -85.0(7) .
O3O Cu2 O4C C8C -178.9(7) .
C6C C1C C2C C3C 0.0 .
C7C C1C C2C C3C 176.3(7) .
C9C O5C C3C C4C -177.4(11) .
C9C O5C C3C C2C 0.5(17) .
C1C C2C C3C O5C -177.8(10) .
C1C C2C C3C C4C 0.0 .
O5C C3C C4C C5C 178.0(9) .
C2C C3C C4C C5C 0.0 .
C3C C4C C5C C6C 0.0 .
C3C C4C C5C C8C -174.5(7) .
C4C C5C C6C C1C 0.0 .
C8C C5C C6C C1C 174.5(7) .
C2C C1C C6C C5C 0.0 .
C7C C1C C6C C5C -176.3(7) .
Cu6 O2C C7C O1C 3.1(15) .
Cu6 O2C C7C C1C 179.2(5) .
Cu5 O1C C7C O2C -11.9(14) .
Cu5 O1C C7C C1C 172.1(5) .
C2C C1C C7C O2C -2.9(10) .
C6C C1C C7C O2C 173.4(7) .
C2C C1C C7C O1C 173.6(6) .
C6C C1C C7C O1C -10.1(10) .
Cu2 O4C C8C O3C -0.9(14) .
Cu2 O4C C8C C5C 179.3(5) .
Cu1 O3C C8C O4C 4.4(14) .
Cu1 O3C C8C C5C -175.7(5) .
C4C C5C C8C O4C -0.4(11) .
C6C C5C C8C O4C -175.0(7) .
C4C C5C C8C O3C 179.7(6) .
C6C C5C C8C O3C 5.2(10) .
O1E Cu3 O1D C7D 86.3(8) 12_756
O1B Cu3 O1D C7D -84.2(8) .
O3A Cu3 O1D C7D 7.9(15) .
O2S Cu3 O1D C7D 179.3(8) .
O2E Cu4 O2D C7D -75.1(7) 12_756
O4A Cu4 O2D C7D 8(2) .
O2B Cu4 O2D C7D 91.6(7) .
O4O Cu4 O2D C7D -174.3(7) .
C6D C1D C2D C3D 0.0 .
C7D C1D C2D C3D 175.0(7) .
C1D C2D C3D C4D 0.0 .
C1D C2D C3D C8D -176.9(7) .
C2D C3D C4D C5D 0.0 .
C8D C3D C4D C5D 176.9(7) .
C9D O5D C5D C4D -20(3) .
C9D O5D C5D C6D 157(2) .
C3D C4D C5D O5D 177.4(14) .
C3D C4D C5D C6D 0.0 .
O5D C5D C6D C1D -177.6(13) .
C4D C5D C6D C1D 0.0 .
C2D C1D C6D C5D 0.0 .
C7D C1D C6D C5D -174.9(7) .
Cu4 O2D C7D O1D -10.6(15) .
Cu4 O2D C7D C1D 177.8(5) .
Cu3 O1D C7D O2D 5.2(15) .
Cu3 O1D C7D C1D 176.9(5) .
C2D C1D C7D O2D -174.5(7) .
C6D C1D C7D O2D 0.4(11) .
C2D C1D C7D O1D 12.8(11) .
C6D C1D C7D O1D -172.3(7) .
Cu2 O4D C8D O3D 8.6(15) 15_665
Cu2 O4D C8D C3D -178.7(5) 15_665
Cu1 O3D C8D O4D -8.4(14) 15_665
Cu1 O3D C8D C3D 178.9(5) 15_665
C2D C3D C8D O4D 170.4(7) .
C4D C3D C8D O4D -6.4(11) .
C2D C3D C8D O3D -16.0(10) .
C4D C3D C8D O3D 167.1(7) .
O1C Cu5 O3E C8E 14.1(17) .
O3F Cu5 O3E C8E -74.6(7) .
O3B Cu5 O3E C8E 94.0(7) .
O2O Cu5 O3E C8E -170.2(7) .
O2C Cu6 O4E C8E -1(2) .
O4F Cu6 O4E C8E 88.8(7) .
O4B Cu6 O4E C8E -79.8(7) .
O1O Cu6 O4E C8E -176.6(7) .
C6E C1E C2E C3E 0.0 .
C7E C1E C2E C3E 174.4(6) .
C1E C2E C3E C4E 0.0 .
C1E C2E C3E C8E -174.5(6) .
C2E C3E C4E C5E 0.0 .
C8E C3E C4E C5E 174.4(6) .
C9E O5E C5E C6E 173.6(8) .
C9E O5E C5E C4E -3.9(13) .
C3E C4E C5E O5E 177.3(8) .
C3E C4E C5E C6E 0.0 .
O5E C5E C6E C1E -177.6(7) .
C4E C5E C6E C1E 0.0 .
C2E C1E C6E C5E 0.0 .
C7E C1E C6E C5E -174.5(6) .
Cu4 O2E C7E O1E -5.0(14) 15_665
Cu4 O2E C7E C1E 179.8(5) 15_665
Cu3 O1E C7E O2E 9.3(14) 15_665
Cu3 O1E C7E C1E -175.4(5) 15_665
C2E C1E C7E O2E -173.8(6) .
C6E C1E C7E O2E 0.6(10) .
C2E C1E C7E O1E 10.3(10) .
C6E C1E C7E O1E -175.3(6) .
Cu5 O3E C8E O4E -10.0(13) .
Cu5 O3E C8E C3E 174.7(5) .
Cu6 O4E C8E O3E 1.3(13) .
Cu6 O4E C8E C3E 176.8(4) .
C4E C3E C8E O3E 171.3(6) .
C2E C3E C8E O3E -14.3(9) .
C4E C3E C8E O4E -4.8(9) .
C2E C3E C8E O4E 169.7(6) .
O1C Cu5 O3F C8F -80.0(7) .
O3B Cu5 O3F C8F 8.2(18) .
O3E Cu5 O3F C8F 87.9(7) .
O2O Cu5 O3F C8F -176.2(7) .
O2C Cu6 O4F C8F 95.5(7) .
O4E Cu6 O4F C8F -73.2(7) .
O4B Cu6 O4F C8F 8(2) .
O1O Cu6 O4F C8F -169.9(7) .
C6F C1F C2F C3F 0.0 .
C7F C1F C2F C3F -176.9(7) .
C1F C2F C3F C4F 0.0 .
C1F C2F C3F C8F 176.7(6) .
C2F C3F C4F C5F 0.0 .
C8F C3F C4F C5F -176.7(6) .
C9F O5F C5F C6F -171.1(7) .
C9F O5F C5F C4F 4.8(11) .
C3F C4F C5F O5F -175.8(8) .
C3F C4F C5F C6F 0.0 .
O5F C5F C6F C1F 176.0(7) .
C4F C5F C6F C1F 0.0 .
C2F C1F C6F C5F 0.0 .
C7F C1F C6F C5F 177.0(7) .
Cu2 O2F C7F O1F 3.1(15) 6_654
Cu2 O2F C7F C1F -179.8(5) 6_654
Cu1 O1F C7F O2F -2.1(14) 6_654
Cu1 O1F C7F C1F -179.3(5) 6_654
C2F C1F C7F O2F 169.4(7) .
C6F C1F C7F O2F -7.5(11) .
C2F C1F C7F O1F -13.1(10) .
C6F C1F C7F O1F 170.0(6) .
Cu6 O4F C8F O3F -12.3(14) .
Cu6 O4F C8F C3F 171.4(5) .
Cu5 O3F C8F O4F 3.4(14) .
Cu5 O3F C8F C3F 179.8(5) .
C4F C3F C8F O4F 4.3(10) .
C2F C3F C8F O4F -172.4(6) .
C4F C3F C8F O3F -172.5(6) .
C2F C3F C8F O3F 10.8(10) .
C5A O5A C9A C10A 171.8(19) .
O5A C9A C10A C11A -171(2) .
C9A C10A C11A C12A -172(3) .
C10A C11A C12A C13A 170(7) .
C11A C12A C13A C14A -166(6) .
C12A C13A C14A C15A -156(7) .
C13A C14A C15A C16A 173(6) .
C14A C15A C16A C17A 165(6) .
C15A C16A C17A C18A -95(11) .
C16A C17A C18A C19A -172(6) .
C17A C18A C19A C20A -157(8) .
C5B O5B C9B C10B 165.3(19) .
O5B C9B C10B C11B -72(4) .
C9B C10B C11B C12B 146(4) .
C10B C11B C12B C13B -19(11) .
C11B C12B C13B C14B -171(6) .
C12B C13B C14B C15B 140(5) .
C13B C14B C15B C16B 97(5) .
C14B C15B C16B C17B 60(10) .
C15B C16B C17B C18B 6(14) .
C16B C17B C18B C19B 162(6) .
C17B C18B C19B C20B -131(7) .
C3C O5C C9C C10C -174.4(14) .
O5C C9C C10C C11C -75(2) .
C9C C10C C11C C12C 162(3) .
C10C C11C C12C C13C 155(11) .
C11C C12C C13C C14C 53(19) .
C12C C13C C14C C15C -161(7) .
C13C C14C C15C C16C 160(6) .
C14C C15C C16C C17C 159(6) .
C15C C16C C17C C18C -173(5) .
C16C C17C C18C C19C 177(6) .
C17C C18C C19C C20C -174(6) .
C5D O5D C9D C10D -152(3) .
O5D C9D C10D C11D 135(6) .
C9D C10D C11D C12D 108(18) .
C10D C11D C12D C13D -164(10) .
C11D C12D C13D C14D -144(12) .
C12D C13D C14D C15D -55(11) .
C13D C14D C15D C16D 164(7) .
C14D C15D C16D C17D 169(5) .
C15D C16D C17D C18D -132(10) .
C16D C17D C18D C19D 160(9) .
C17D C18D C19D C20D -83(15) .
C5E O5E C9E C10E -163.1(11) .
O5E C9E C10E C11E 102(3) .
C9E C10E C11E C12E 71(5) .
C10E C11E C12E C13E -168(5) .
C11E C12E C13E C14E -148(6) .
C12E C13E C14E C15E -164(5) .
C13E C14E C15E C16E -87(7) .
C14E C15E C16E C17E -178(5) .
C15E C16E C17E C18E 163(7) .
C16E C17E C18E C19E 32(11) .
C17E C18E C19E C20E 141(5) .
C5F O5F C9F C10F 173.1(9) .
O5F C9F C10F C11F -68.8(15) .
C9F C10F C11F C12F -150(4) .
C10F C11F C12F C13F -173(3) .
C11F C12F C13F C14F -77(9) .
C12F C13F C14F C15F -165(5) .
C13F C14F C15F C16F -177(6) .
C14F C15F C16F C17F -164(6) .
C15F C16F C17F C18F -176(5) .
C16F C17F C18F C19F 166(6) .
C17F C18F C19F C20F 170(5) .
O1F Cu1 O1S C1S -120.4(15) 6_654
O1A Cu1 O1S C1S 58.9(16) .
O3C Cu1 O1S C1S -31.3(16) .
O3D Cu1 O1S C1S 148.8(15) 12_756
Cu1 O1S C1S N1S -150(4) .
C3S N1S C1S O1S 138(6) .
C2S N1S C1S O1S -49(5) .
O2C Cu6 O1O C1O -30.1(10) .
O4E Cu6 O1O C1O 149.1(9) .
O4F Cu6 O1O C1O -121.7(9) .
O4B Cu6 O1O C1O 58.8(10) .
Cu6 O1O C1O C2O -159(4) .
O1O C1O C2O C3O -161(4) .
C1O C2O C3O C4O -61(8) .
C2O C3O C4O C5O -73(7) .
C3O C4O C5O C6O -177(4) .
C4O C5O C6O C7O 131(6) .
C5O C6O C7O C8O 64(12) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.438 0.002 -0.009 20227.5 3014.4
2 0.000 0.250 0.125 1510.8 351.9
3 0.500 0.250 0.375 1510.7 349.4
4 0.500 -0.250 0.625 1510.8 351.9
5 1.000 -0.250 0.875 1510.7 349.4
6 0.171 0.048 0.012 14.8 -0.1
7 0.671 0.048 0.488 14.7 0.1
8 0.798 0.079 0.238 14.7 -0.9
9 0.298 0.079 0.262 14.8 -1.0
10 0.202 0.421 0.238 14.8 -0.7
11 0.702 0.421 0.262 14.9 -0.4
12 0.829 0.452 0.012 15.0 -1.4
13 0.329 0.452 0.488 15.0 -0.9
14 0.671 0.548 0.512 14.8 -0.1
15 0.171 0.548 0.988 14.7 0.1
16 0.298 0.579 0.738 14.7 -0.9
17 0.798 0.579 0.762 14.8 -1.0
18 0.702 0.921 0.738 14.8 -0.7
19 0.202 0.921 0.762 14.9 -0.4
20 0.329 0.952 0.512 15.0 -1.4
21 0.829 0.952 0.988 15.0 -0.9
