#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:10:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180171 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/67/7106768.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_7106768
loop_
_publ_author_name
'Sung Min Shin'
'Kyung Seok Jeong'
'Jaheon Kim'
'Praveen K. Thallapally'
'Nakcheol Jeong'
_publ_section_title
;
 Homochiral 3D Metal-Organic Frameworks from Chiral 1D Rods: 6-Way Helical
 Packing
;
_journal_name_full               Chem.Commun.
_journal_page_first              9402
_journal_paper_doi               10.1039/c1cc12908b
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C68 H62 Cu2 N2 O14'
_chemical_formula_weight         1258.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   18.6018(16)
_cell_length_b                   18.6018(16)
_cell_length_c                   42.963(4)
_cell_measurement_reflns_used    9082
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.286
_cell_measurement_theta_min      1.26
_cell_volume                     12875(2)
_computing_cell_refinement       'bruker smart apexii'
_computing_data_collection       'bruker smart apexii'
_computing_data_reduction        'bruker saint'
_computing_molecular_graphics    wingx
_computing_publication_material  wingx
_computing_structure_refinement  'shelxl-97 (sheldrick, 1997)'
_computing_structure_solution    shelxtl
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'omega scans'
_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  0.1987
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            56703
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.9476
_exptl_absorpt_correction_T_min  0.8538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3924
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.138(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     783
_refine_ls_number_reflns         12350
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1612
_reflns_number_gt                7453
_reflns_number_total             12350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12908b.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        12874.8(19)
_cod_original_sg_symbol_H-M      p6(5)
_cod_database_code               7106768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.68503(6) 0.66083(5) 0.07421(2) 0.0459(3) Uani 1 1 d . . .
Cu2 Cu 0.71762(6) 0.66925(5) 0.13348(2) 0.0460(3) Uani 1 1 d . . .
O1A O 1.3359(3) 0.5473(3) 0.05283(15) 0.0698(17) Uani 1 1 d . . .
O2A O 1.3147(3) 0.4180(3) 0.03993(13) 0.0577(15) Uani 1 1 d . . .
O3A O 0.7846(3) 0.6208(3) 0.12102(13) 0.0510(14) Uani 1 1 d . . .
O4A O 0.7775(3) 0.6369(3) 0.06910(13) 0.0528(14) Uani 1 1 d . . .
O5A O 0.7676(3) -0.2206(4) 0.07544(15) 0.0625(15) Uani 1 1 d . . .
O6A O 0.8124(3) -0.2163(3) 0.12304(14) 0.0591(15) Uani 1 1 d . . .
C1A C 1.2637(5) 0.4870(5) 0.0692(2) 0.062(2) Uani 1 1 d . . .
H1A H 1.2823 0.4789 0.0900 0.074 Uiso 1 1 d . . .
C2A C 1.2389(5) 0.4091(5) 0.04934(19) 0.055(2) Uani 1 1 d . . .
H2A H 1.2122 0.4153 0.0306 0.066 Uiso 1 1 d . . .
C3A C 1.3707(5) 0.5049(5) 0.0366(3) 0.065(3) Uani 1 1 d . . .
C4A C 1.3750(7) 0.5271(6) 0.0031(3) 0.096(3) Uani 1 1 d . . .
H4A1 H 1.3712 0.4818 -0.0097 0.115 Uiso 1 1 calc R . .
H4A2 H 1.4278 0.5779 -0.0010 0.115 Uiso 1 1 calc R . .
H4A3 H 1.3289 0.5364 -0.0019 0.115 Uiso 1 1 calc R . .
C5A C 1.4506(5) 0.5248(5) 0.0493(2) 0.073(3) Uani 1 1 d . . .
H5A1 H 1.4428 0.4990 0.0699 0.088 Uiso 1 1 calc R . .
H5A2 H 1.4854 0.5852 0.0514 0.088 Uiso 1 1 calc R . .
H5A3 H 1.4777 0.5038 0.0354 0.088 Uiso 1 1 calc R . .
C6A C 1.2024(5) 0.5110(5) 0.0739(2) 0.055(2) Uani 1 1 d . . .
C7A C 1.1908(6) 0.5562(6) 0.0527(3) 0.078(3) Uani 1 1 d . . .
H7A H 1.2267 0.5756 0.0351 0.094 Uiso 1 1 calc R . .
C8A C 1.1266(6) 0.5769(6) 0.0551(2) 0.074(3) Uani 1 1 d . . .
H8A H 1.1224 0.6113 0.0397 0.089 Uiso 1 1 calc R . .
C9A C 1.0708(5) 0.5480(6) 0.0794(2) 0.063(2) Uani 1 1 d . . .
C10A C 1.0852(7) 0.5020(7) 0.1028(2) 0.089(3) Uani 1 1 d . . .
H10A H 1.0496 0.4808 0.1203 0.107 Uiso 1 1 calc R . .
C11A C 1.1547(8) 0.4881(7) 0.0992(3) 0.095(4) Uani 1 1 d . . .
H11A H 1.1667 0.4615 0.1157 0.114 Uiso 1 1 calc R . .
C12A C 0.9993(5) 0.5621(5) 0.0819(2) 0.058(2) Uani 1 1 d . . .
C13A C 0.9638(5) 0.5762(5) 0.0563(2) 0.058(2) Uani 1 1 d . . .
H13A H 0.9842 0.5750 0.0362 0.069 Uiso 1 1 calc R . .
C14A C 0.9012(5) 0.5916(5) 0.05924(18) 0.052(2) Uani 1 1 d . . .
H14A H 0.8770 0.5997 0.0411 0.063 Uiso 1 1 calc R . .
C15A C 0.8698(5) 0.5960(4) 0.0894(2) 0.051(2) Uani 1 1 d . . .
C16A C 0.9029(5) 0.5781(5) 0.1148(2) 0.065(3) Uani 1 1 d . . .
H16A H 0.8791 0.5746 0.1347 0.077 Uiso 1 1 calc R . .
C17A C 0.9736(6) 0.5642(5) 0.1124(3) 0.077(3) Uani 1 1 d . . .
H17A H 1.0001 0.5572 0.1301 0.092 Uiso 1 1 calc R . .
C18A C 0.8052(4) 0.6196(4) 0.0938(3) 0.050(2) Uani 1 1 d . . .
C19A C 1.1790(5) 0.3229(5) 0.06240(18) 0.050(2) Uani 1 1 d . . .
C20A C 1.0937(6) 0.2946(6) 0.0594(2) 0.070(3) Uani 1 1 d . . .
H20A H 1.0754 0.3313 0.0524 0.084 Uiso 1 1 calc R . .
C21A C 1.0351(5) 0.2111(5) 0.0669(2) 0.060(2) Uani 1 1 d . . .
H21A H 0.9774 0.1892 0.0634 0.072 Uiso 1 1 calc R . .
C22A C 1.0650(6) 0.1626(5) 0.0793(2) 0.067(3) Uani 1 1 d . . .
C23A C 1.1503(6) 0.1968(5) 0.0858(2) 0.063(2) Uani 1 1 d . . .
H23A H 1.1691 0.1651 0.0969 0.075 Uiso 1 1 calc R . .
C24A C 1.2056(5) 0.2744(5) 0.0762(2) 0.061(2) Uani 1 1 d . . .
H24A H 1.2633 0.2953 0.0791 0.073 Uiso 1 1 calc R . .
C25A C 1.0010(5) 0.0727(5) 0.0858(2) 0.064(3) Uani 1 1 d . . .
C26A C 0.9381(6) 0.0311(7) 0.0633(2) 0.078(3) Uani 1 1 d . . .
H26A H 0.9340 0.0593 0.0456 0.093 Uiso 1 1 calc R . .
C27A C 0.8839(5) -0.0510(5) 0.0680(2) 0.059(2) Uani 1 1 d . . .
H27A H 0.8442 -0.0800 0.0522 0.070 Uiso 1 1 calc R . .
C28A C 0.8818(5) -0.0945(5) 0.0934(2) 0.051(2) Uani 1 1 d . . .
C29A C 0.9435(5) -0.0536(5) 0.1155(2) 0.065(3) Uani 1 1 d . . .
H29A H 0.9466 -0.0823 0.1332 0.078 Uiso 1 1 calc R . .
C30A C 0.9994(5) 0.0280(5) 0.11123(19) 0.057(2) Uani 1 1 d . . .
H30A H 1.0400 0.0558 0.1270 0.068 Uiso 1 1 calc R . .
C31A C 0.8147(5) -0.1859(5) 0.0987(2) 0.052(2) Uani 1 1 d . . .
O1B O 0.0756(3) -0.0969(4) 0.15745(14) 0.0674(17) Uani 1 1 d . . .
O2B O 0.1062(3) -0.1799(3) 0.18649(13) 0.0622(15) Uani 1 1 d . . .
O3B O 0.6197(3) 0.5593(3) 0.13479(13) 0.0532(13) Uani 1 1 d . . .
O4B O 0.6119(3) 0.5427(3) 0.08237(12) 0.0498(13) Uani 1 1 d . . .
O5B O 0.6468(4) -0.2826(3) 0.13821(12) 0.0567(15) Uani 1 1 d . . .
O6B O 0.5971(3) -0.3156(3) 0.08923(13) 0.0498(13) Uani 1 1 d . . .
C1B C 0.1542(5) -0.0819(5) 0.14815(19) 0.053(2) Uani 1 1 d . . .
H1B H 0.1480 -0.1156 0.1299 0.064 Uiso 1 1 d . . .
C2B C 0.1835(5) -0.1126(4) 0.17480(19) 0.050(2) Uani 1 1 d . . .
H2B H 0.2075 -0.0691 0.1916 0.060 Uiso 1 1 d . . .
C3B C 0.0420(5) -0.1613(4) 0.1796(2) 0.052(2) Uani 1 1 d . . .
C4B C 0.0156(6) -0.1331(6) 0.2090(2) 0.081(3) Uani 1 1 d . . .
H4B1 H -0.0317 -0.1811 0.2187 0.097 Uiso 1 1 calc R . .
H4B2 H -0.0004 -0.0920 0.2033 0.097 Uiso 1 1 calc R . .
H4B3 H 0.0620 -0.1082 0.2237 0.097 Uiso 1 1 calc R . .
C5B C -0.0293(6) -0.2355(6) 0.1664(2) 0.091(3) Uani 1 1 d . . .
H5B1 H -0.0120 -0.2518 0.1473 0.109 Uiso 1 1 calc R . .
H5B2 H -0.0735 -0.2234 0.1615 0.109 Uiso 1 1 calc R . .
H5B3 H -0.0497 -0.2810 0.1815 0.109 Uiso 1 1 calc R . .
C6B C 0.2114(4) 0.0080(5) 0.1401(2) 0.049(2) Uani 1 1 d . . .
C7B C 0.2082(5) 0.0722(5) 0.1556(2) 0.057(2) Uani 1 1 d . . .
H7B H 0.1671 0.0598 0.1710 0.069 Uiso 1 1 calc R . .
C8B C 0.2643(6) 0.1534(5) 0.1486(2) 0.061(2) Uani 1 1 d . . .
H8B H 0.2597 0.1963 0.1588 0.073 Uiso 1 1 calc R . .
C9B C 0.3278(6) 0.1752(5) 0.1270(2) 0.059(2) Uani 1 1 d . . .
C10B C 0.3301(5) 0.1103(5) 0.1095(2) 0.069(3) Uani 1 1 d . . .
H10B H 0.3697 0.1228 0.0934 0.083 Uiso 1 1 calc R . .
C11B C 0.2712(6) 0.0270(6) 0.11712(19) 0.068(3) Uani 1 1 d . . .
H11B H 0.2725 -0.0169 0.1063 0.081 Uiso 1 1 calc R . .
C12B C 0.3923(5) 0.2620(5) 0.1225(2) 0.045(2) Uani 1 1 d . . .
C13B C 0.4200(5) 0.3172(5) 0.14491(19) 0.054(2) Uani 1 1 d . . .
H13B H 0.3956 0.2994 0.1649 0.065 Uiso 1 1 calc R . .
C14B C 0.4844(5) 0.4024(5) 0.1418(2) 0.061(2) Uani 1 1 d . . .
H14B H 0.5010 0.4393 0.1590 0.073 Uiso 1 1 calc R . .
C15B C 0.5212(5) 0.4291(4) 0.11313(18) 0.0440(19) Uani 1 1 d . . .
C16B C 0.4909(5) 0.3740(5) 0.0897(2) 0.062(2) Uani 1 1 d . . .
H16B H 0.5150 0.3927 0.0697 0.074 Uiso 1 1 calc R . .
C17B C 0.4264(6) 0.2909(6) 0.0921(3) 0.089(3) Uani 1 1 d . . .
H17B H 0.4065 0.2556 0.0744 0.106 Uiso 1 1 calc R . .
C18B C 0.5879(5) 0.5160(4) 0.1094(2) 0.044(2) Uani 1 1 d . . .
C19B C 0.2434(5) -0.1402(5) 0.16696(17) 0.050(2) Uani 1 1 d . . .
C20B C 0.3272(4) -0.0902(5) 0.17218(18) 0.049(2) Uani 1 1 d . . .
H20B H 0.3484 -0.0363 0.1808 0.059 Uiso 1 1 calc R . .
C21B C 0.3796(5) -0.1197(5) 0.16472(18) 0.055(2) Uani 1 1 d . . .
H21B H 0.4368 -0.0862 0.1697 0.066 Uiso 1 1 calc R . .
C22B C 0.3543(5) -0.1950(6) 0.1504(2) 0.065(3) Uani 1 1 d . . .
C23B C 0.2711(5) -0.2445(5) 0.1451(2) 0.074(3) Uani 1 1 d . . .
H23B H 0.2518 -0.2964 0.1351 0.088 Uiso 1 1 calc R . .
C24B C 0.2139(5) -0.2208(5) 0.1540(2) 0.065(3) Uani 1 1 d . . .
H24B H 0.1561 -0.2578 0.1515 0.078 Uiso 1 1 calc R . .
C25B C 0.4189(5) -0.2186(4) 0.1410(2) 0.050(2) Uani 1 1 d . . .
C26B C 0.4854(6) -0.1989(5) 0.1595(2) 0.061(2) Uani 1 1 d . . .
H26B H 0.4920 -0.1698 0.1784 0.073 Uiso 1 1 calc R . .
C27B C 0.5412(6) -0.2199(6) 0.1514(2) 0.068(3) Uani 1 1 d . . .
H27B H 0.5879 -0.2036 0.1646 0.081 Uiso 1 1 calc R . .
C28B C 0.5343(5) -0.2650(5) 0.12437(19) 0.050(2) Uani 1 1 d . . .
C29B C 0.4636(5) -0.2904(6) 0.1066(2) 0.076(3) Uani 1 1 d . . .
H29B H 0.4541 -0.3253 0.0891 0.092 Uiso 1 1 calc R . .
C30B C 0.4067(6) -0.2661(6) 0.1139(2) 0.074(3) Uani 1 1 d . . .
H30B H 0.3601 -0.2810 0.1008 0.089 Uiso 1 1 calc R . .
C31B C 0.5977(5) -0.2884(5) 0.1155(2) 0.051(2) Uani 1 1 d . . .
O1S O 0.6592(4) 0.6585(4) 0.02651(13) 0.0616(16) Uani 1 1 d . . .
N1S N 0.7152(6) 0.6977(6) -0.0239(2) 0.091(3) Uani 1 1 d . . .
C1S C 0.7194(8) 0.7031(8) 0.0084(4) 0.113(4) Uani 1 1 d . . .
H1S1 H 0.7706 0.7427 0.0175 0.136 Uiso 1 1 calc R . .
C2S C 0.6337(7) 0.6446(7) -0.0385(2) 0.110(4) Uani 1 1 d . . .
H2S1 H 0.6212 0.6780 -0.0528 0.132 Uiso 1 1 calc R . .
H2S2 H 0.5909 0.6209 -0.0223 0.132 Uiso 1 1 calc R . .
H2S3 H 0.6348 0.5998 -0.0501 0.132 Uiso 1 1 calc R . .
C3S C 0.7816(9) 0.7449(9) -0.0429(3) 0.159(6) Uani 1 1 d . . .
H3S1 H 0.7698 0.7815 -0.0556 0.191 Uiso 1 1 calc R . .
H3S2 H 0.7915 0.7084 -0.0565 0.191 Uiso 1 1 calc R . .
H3S3 H 0.8311 0.7785 -0.0302 0.191 Uiso 1 1 calc R . .
O2S O 0.7473(4) 0.6691(3) 0.18074(15) 0.0588(17) Uani 1 1 d . . .
N2S N 0.7943(5) 0.7454(7) 0.2238(3) 0.113(4) Uani 1 1 d . . .
C4S C 0.7727(8) 0.7211(11) 0.1982(4) 0.115(5) Uani 1 1 d . . .
H4S1 H 0.7807 0.7684 0.1868 0.138 Uiso 1 1 calc R . .
C5S C 0.7780(10) 0.6628(11) 0.2427(5) 0.199(8) Uani 1 1 d . . .
H5S1 H 0.7434 0.6555 0.2610 0.238 Uiso 1 1 calc R . .
H5S2 H 0.8312 0.6691 0.2494 0.238 Uiso 1 1 calc R . .
H5S3 H 0.7494 0.6142 0.2292 0.238 Uiso 1 1 calc R . .
C6S C 0.8233(8) 0.8141(7) 0.2451(3) 0.113(4) Uani 1 1 d . . .
H6S1 H 0.8837 0.8404 0.2473 0.135 Uiso 1 1 calc R . .
H6S2 H 0.7969 0.7939 0.2654 0.135 Uiso 1 1 calc R . .
H6S3 H 0.8091 0.8547 0.2370 0.135 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
_geom_angle_publ_flag
O4B Cu1 O5A 167.1(2) . 1_565 ?
O4B Cu1 O4A 87.8(2) . . ?
O5A Cu1 O4A 88.6(2) 1_565 . ?
O4B Cu1 O6B 90.2(2) . 1_565 ?
O5A Cu1 O6B 90.6(2) 1_565 1_565 ?
O4A Cu1 O6B 167.5(2) . 1_565 ?
O4B Cu1 O1S 97.4(2) . . ?
O5A Cu1 O1S 95.3(2) 1_565 . ?
O4A Cu1 O1S 95.9(2) . . ?
O6B Cu1 O1S 96.6(2) 1_565 . ?
O4B Cu1 Cu2 84.40(16) . . ?
O5A Cu1 Cu2 82.99(19) 1_565 . ?
O4A Cu1 Cu2 85.43(17) . . ?
O6B Cu1 Cu2 82.12(16) 1_565 . ?
O1S Cu1 Cu2 177.84(16) . . ?
O5B Cu2 O3A 170.0(2) 1_565 . ?
O5B Cu2 O3B 89.3(2) 1_565 . ?
O3A Cu2 O3B 90.0(2) . . ?
O5B Cu2 O6A 88.4(2) 1_565 1_565 ?
O3A Cu2 O6A 90.2(2) . 1_565 ?
O3B Cu2 O6A 168.3(2) . 1_565 ?
O5B Cu2 O2S 98.0(2) 1_565 . ?
O3A Cu2 O2S 92.0(2) . . ?
O3B Cu2 O2S 94.5(2) . . ?
O6A Cu2 O2S 97.1(2) 1_565 . ?
O5B Cu2 Cu1 86.49(16) 1_565 . ?
O3A Cu2 Cu1 83.50(17) . . ?
O3B Cu2 Cu1 84.13(17) . . ?
O6A Cu2 Cu1 84.29(18) 1_565 . ?
O2S Cu2 Cu1 175.33(16) . . ?
C3A O1A C1A 108.3(6) . . ?
C2A O2A C3A 106.6(6) . . ?
C18A O3A Cu2 123.1(5) . . ?
C18A O4A Cu1 117.6(5) . . ?
C31A O5A Cu1 123.2(5) . 1_545 ?
C31A O6A Cu2 120.3(6) . 1_545 ?
O1A C1A C6A 113.9(7) . . ?
O1A C1A C2A 100.7(6) . . ?
C6A C1A C2A 117.4(7) . . ?
O2A C2A C19A 113.2(6) . . ?
O2A C2A C1A 103.8(6) . . ?
C19A C2A C1A 120.1(7) . . ?
O2A C3A O1A 107.5(6) . . ?
O2A C3A C5A 109.1(7) . . ?
O1A C3A C5A 111.4(8) . . ?
O2A C3A C4A 108.6(8) . . ?
O1A C3A C4A 107.1(8) . . ?
C5A C3A C4A 112.9(8) . . ?
C7A C6A C11A 118.1(8) . . ?
C7A C6A C1A 120.5(8) . . ?
C11A C6A C1A 121.4(9) . . ?
C6A C7A C8A 122.8(9) . . ?
C9A C8A C7A 121.2(9) . . ?
C8A C9A C10A 115.8(8) . . ?
C8A C9A C12A 123.4(8) . . ?
C10A C9A C12A 120.7(9) . . ?
C9A C10A C11A 119.1(9) . . ?
C6A C11A C10A 122.6(9) . . ?
C13A C12A C17A 122.7(8) . . ?
C13A C12A C9A 122.5(8) . . ?
C17A C12A C9A 114.7(8) . . ?
C14A C13A C12A 121.3(8) . . ?
C13A C14A C15A 121.2(8) . . ?
C16A C15A C14A 117.2(7) . . ?
C16A C15A C18A 119.9(8) . . ?
C14A C15A C18A 122.9(8) . . ?
C15A C16A C17A 122.4(8) . . ?
C12A C17A C16A 114.9(9) . . ?
O3A C18A O4A 127.5(7) . . ?
O3A C18A C15A 115.5(9) . . ?
O4A C18A C15A 117.0(9) . . ?
C24A C19A C20A 120.5(8) . . ?
C24A C19A C2A 122.6(7) . . ?
C20A C19A C2A 116.9(7) . . ?
C19A C20A C21A 119.6(8) . . ?
C22A C21A C20A 117.6(8) . . ?
C21A C22A C23A 120.7(8) . . ?
C21A C22A C25A 116.1(8) . . ?
C23A C22A C25A 123.2(8) . . ?
C24A C23A C22A 120.3(8) . . ?
C23A C24A C19A 120.5(8) . . ?
C30A C25A C26A 117.0(8) . . ?
C30A C25A C22A 125.8(8) . . ?
C26A C25A C22A 117.2(9) . . ?
C27A C26A C25A 117.3(8) . . ?
C28A C27A C26A 125.3(8) . . ?
C27A C28A C29A 117.2(8) . . ?
C27A C28A C31A 123.1(8) . . ?
C29A C28A C31A 119.7(8) . . ?
C30A C29A C28A 118.9(8) . . ?
C29A C30A C25A 124.0(8) . . ?
O6A C31A O5A 127.0(8) . . ?
O6A C31A C28A 118.4(9) . . ?
O5A C31A C28A 114.6(8) . . ?
C1B O1B C3B 109.7(6) . . ?
C3B O2B C2B 107.9(5) . . ?
C18B O3B Cu2 121.4(5) . . ?
C18B O4B Cu1 121.5(5) . . ?
C31B O5B Cu2 119.6(5) . 1_545 ?
C31B O6B Cu1 122.9(5) . 1_545 ?
O1B C1B C2B 104.3(6) . . ?
O1B C1B C6B 111.9(7) . . ?
C2B C1B C6B 114.1(6) . . ?
O2B C2B C19B 112.0(6) . . ?
O2B C2B C1B 101.7(6) . . ?
C19B C2B C1B 116.0(7) . . ?
O1B C3B O2B 106.0(6) . . ?
O1B C3B C5B 110.2(8) . . ?
O2B C3B C5B 108.8(7) . . ?
O1B C3B C4B 110.3(7) . . ?
O2B C3B C4B 111.2(7) . . ?
C5B C3B C4B 110.3(8) . . ?
C7B C6B C11B 119.4(8) . . ?
C7B C6B C1B 122.3(7) . . ?
C11B C6B C1B 118.3(7) . . ?
C8B C7B C6B 120.2(8) . . ?
C7B C8B C9B 122.2(8) . . ?
C8B C9B C10B 118.7(7) . . ?
C8B C9B C12B 120.9(7) . . ?
C10B C9B C12B 120.3(8) . . ?
C11B C10B C9B 117.6(8) . . ?
C6B C11B C10B 121.5(8) . . ?
C13B C12B C17B 116.7(8) . . ?
C13B C12B C9B 123.6(8) . . ?
C17B C12B C9B 119.7(8) . . ?
C12B C13B C14B 125.5(7) . . ?
C15B C14B C13B 118.1(7) . . ?
C16B C15B C14B 116.9(7) . . ?
C16B C15B C18B 124.0(8) . . ?
C14B C15B C18B 119.1(7) . . ?
C15B C16B C17B 125.8(9) . . ?
C16B C17B C12B 116.8(9) . . ?
O4B C18B O3B 124.4(7) . . ?
O4B C18B C15B 118.2(8) . . ?
O3B C18B C15B 117.4(7) . . ?
C20B C19B C24B 119.0(7) . . ?
C20B C19B C2B 121.6(7) . . ?
C24B C19B C2B 119.4(7) . . ?
C21B C20B C19B 118.8(7) . . ?
C20B C21B C22B 124.0(7) . . ?
C23B C22B C21B 117.1(8) . . ?
C23B C22B C25B 123.5(8) . . ?
C21B C22B C25B 119.4(7) . . ?
C22B C23B C24B 121.8(9) . . ?
C23B C24B C19B 119.1(8) . . ?
C26B C25B C30B 119.4(7) . . ?
C26B C25B C22B 120.7(7) . . ?
C30B C25B C22B 119.7(8) . . ?
C27B C26B C25B 120.8(8) . . ?
C26B C27B C28B 122.8(8) . . ?
C29B C28B C27B 116.7(7) . . ?
C29B C28B C31B 120.9(8) . . ?
C27B C28B C31B 122.4(8) . . ?
C30B C29B C28B 121.2(8) . . ?
C29B C30B C25B 118.8(8) . . ?
O6B C31B O5B 125.5(7) . . ?
O6B C31B C28B 120.3(8) . . ?
O5B C31B C28B 114.1(8) . . ?
C1S O1S Cu1 117.7(7) . . ?
C3S N1S C1S 123.3(12) . . ?
C3S N1S C2S 118.1(10) . . ?
C1S N1S C2S 118.4(9) . . ?
O1S C1S N1S 124.3(11) . . ?
C4S O2S Cu2 129.8(9) . . ?
C4S N2S C6S 146.8(16) . . ?
C4S N2S C5S 103.8(13) . . ?
C6S N2S C5S 109.2(12) . . ?
O2S C4S N2S 150.0(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4B 1.952(5) . ?
Cu1 O5A 1.959(6) 1_565 ?
Cu1 O4A 1.992(5) . ?
Cu1 O6B 2.001(5) 1_565 ?
Cu1 O1S 2.101(6) . ?
Cu1 Cu2 2.6039(12) . ?
Cu2 O5B 1.940(5) 1_565 ?
Cu2 O3A 1.943(5) . ?
Cu2 O3B 1.944(5) . ?
Cu2 O6A 2.022(6) 1_565 ?
Cu2 O2S 2.105(7) . ?
O1A C3A 1.428(10) . ?
O1A C1A 1.433(10) . ?
O2A C2A 1.396(9) . ?
O2A C3A 1.426(9) . ?
O3A C18A 1.235(10) . ?
O4A C18A 1.289(10) . ?
O5A C31A 1.271(10) . ?
O5A Cu1 1.959(6) 1_545 ?
O6A C31A 1.180(9) . ?
O6A Cu2 2.022(5) 1_545 ?
C1A C6A 1.432(11) . ?
C1A C2A 1.541(11) . ?
C2A C19A 1.530(11) . ?
C3A C5A 1.447(11) . ?
C3A C4A 1.487(13) . ?
C6A C7A 1.330(12) . ?
C6A C11A 1.332(12) . ?
C7A C8A 1.429(12) . ?
C8A C9A 1.380(11) . ?
C9A C10A 1.426(12) . ?
C9A C12A 1.483(11) . ?
C10A C11A 1.448(13) . ?
C12A C13A 1.371(11) . ?
C12A C17A 1.401(12) . ?
C13A C14A 1.337(10) . ?
C14A C15A 1.440(10) . ?
C15A C16A 1.375(11) . ?
C15A C18A 1.483(10) . ?
C16A C17A 1.465(11) . ?
C19A C24A 1.361(11) . ?
C19A C20A 1.407(11) . ?
C20A C21A 1.419(11) . ?
C21A C22A 1.383(11) . ?
C22A C23A 1.411(11) . ?
C22A C25A 1.517(12) . ?
C23A C24A 1.352(11) . ?
C25A C30A 1.364(11) . ?
C25A C26A 1.412(12) . ?
C26A C27A 1.361(12) . ?
C27A C28A 1.344(11) . ?
C28A C29A 1.387(11) . ?
C28A C31A 1.543(11) . ?
C29A C30A 1.357(10) . ?
O1B C1B 1.403(9) . ?
O1B C3B 1.409(9) . ?
O2B C3B 1.431(9) . ?
O2B C2B 1.444(8) . ?
O3B C18B 1.307(9) . ?
O4B C18B 1.256(9) . ?
O5B C31B 1.302(10) . ?
O5B Cu2 1.940(5) 1_545 ?
O6B C31B 1.236(9) . ?
O6B Cu1 2.001(5) 1_545 ?
C1B C2B 1.498(11) . ?
C1B C6B 1.506(10) . ?
C2B C19B 1.481(10) . ?
C3B C5B 1.469(11) . ?
C3B C4B 1.539(11) . ?
C6B C7B 1.393(11) . ?
C6B C11B 1.396(11) . ?
C7B C8B 1.373(10) . ?
C8B C9B 1.393(11) . ?
C9B C10B 1.441(11) . ?
C9B C12B 1.466(11) . ?
C10B C11B 1.418(11) . ?
C12B C13B 1.308(10) . ?
C12B C17B 1.436(12) . ?
C13B C14B 1.438(11) . ?
C14B C15B 1.375(10) . ?
C15B C16B 1.343(11) . ?
C15B C18B 1.473(10) . ?
C16B C17B 1.409(12) . ?
C19B C20B 1.376(10) . ?
C19B C24B 1.426(10) . ?
C20B C21B 1.375(10) . ?
C21B C22B 1.378(11) . ?
C22B C23B 1.367(11) . ?
C22B C25B 1.526(12) . ?
C23B C24B 1.394(11) . ?
C25B C26B 1.357(11) . ?
C25B C30B 1.411(11) . ?
C26B C27B 1.323(10) . ?
C27B C28B 1.402(11) . ?
C28B C29B 1.383(11) . ?
C28B C31B 1.495(11) . ?
C29B C30B 1.380(11) . ?
O1S C1S 1.273(14) . ?
N1S C3S 1.372(13) . ?
N1S C1S 1.390(15) . ?
N1S C2S 1.473(12) . ?
O2S C4S 1.124(17) . ?
N2S C4S 1.180(15) . ?
N2S C6S 1.440(13) . ?
N2S C5S 1.627(18) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4B Cu1 Cu2 O5B -104.2(2) . . . 1_565 ?
O5A Cu1 Cu2 O5B 78.4(2) 1_565 . . 1_565 ?
O4A Cu1 Cu2 O5B 167.6(2) . . . 1_565 ?
O6B Cu1 Cu2 O5B -13.2(2) 1_565 . . 1_565 ?
O1S Cu1 Cu2 O5B 41(5) . . . 1_565 ?
O4B Cu1 Cu2 O3A 76.2(2) . . . . ?
O5A Cu1 Cu2 O3A -101.2(2) 1_565 . . . ?
O4A Cu1 Cu2 O3A -12.0(2) . . . . ?
O6B Cu1 Cu2 O3A 167.2(2) 1_565 . . . ?
O1S Cu1 Cu2 O3A -139(5) . . . . ?
O4B Cu1 Cu2 O3B -14.5(2) . . . . ?
O5A Cu1 Cu2 O3B 168.1(2) 1_565 . . . ?
O4A Cu1 Cu2 O3B -102.8(2) . . . . ?
O6B Cu1 Cu2 O3B 76.5(2) 1_565 . . . ?
O1S Cu1 Cu2 O3B 131(5) . . . . ?
O4B Cu1 Cu2 O6A 167.0(2) . . . 1_565 ?
O5A Cu1 Cu2 O6A -10.4(2) 1_565 . . 1_565 ?
O4A Cu1 Cu2 O6A 78.8(2) . . . 1_565 ?
O6B Cu1 Cu2 O6A -102.0(2) 1_565 . . 1_565 ?
O1S Cu1 Cu2 O6A -48(5) . . . 1_565 ?
O4B Cu1 Cu2 O2S 59(2) . . . . ?
O5A Cu1 Cu2 O2S -118(2) 1_565 . . . ?
O4A Cu1 Cu2 O2S -29(2) . . . . ?
O6B Cu1 Cu2 O2S 150(2) 1_565 . . . ?
O1S Cu1 Cu2 O2S -156(5) . . . . ?
O5B Cu2 O3A C18A 13.6(17) 1_565 . . . ?
O3B Cu2 O3A C18A 99.9(6) . . . . ?
O6A Cu2 O3A C18A -68.5(6) 1_565 . . . ?
O2S Cu2 O3A C18A -165.6(6) . . . . ?
Cu1 Cu2 O3A C18A 15.8(6) . . . . ?
O4B Cu1 O4A C18A -72.2(5) . . . . ?
O5A Cu1 O4A C18A 95.4(5) 1_565 . . . ?
O6B Cu1 O4A C18A 8.7(13) 1_565 . . . ?
O1S Cu1 O4A C18A -169.4(5) . . . . ?
Cu2 Cu1 O4A C18A 12.4(5) . . . . ?
C3A O1A C1A C6A -151.9(8) . . . . ?
C3A O1A C1A C2A -25.3(8) . . . . ?
C3A O2A C2A C19A -164.4(7) . . . . ?
C3A O2A C2A C1A -32.6(8) . . . . ?
O1A C1A C2A O2A 35.6(8) . . . . ?
C6A C1A C2A O2A 159.8(8) . . . . ?
O1A C1A C2A C19A 163.2(7) . . . . ?
C6A C1A C2A C19A -72.5(11) . . . . ?
C2A O2A C3A O1A 17.2(9) . . . . ?
C2A O2A C3A C5A 138.2(7) . . . . ?
C2A O2A C3A C4A -98.4(8) . . . . ?
C1A O1A C3A O2A 6.9(9) . . . . ?
C1A O1A C3A C5A -112.6(8) . . . . ?
C1A O1A C3A C4A 123.5(8) . . . . ?
O1A C1A C6A C7A 33.8(12) . . . . ?
C2A C1A C6A C7A -83.5(11) . . . . ?
O1A C1A C6A C11A -147.1(9) . . . . ?
C2A C1A C6A C11A 95.6(12) . . . . ?
C11A C6A C7A C8A -3.6(15) . . . . ?
C1A C6A C7A C8A 175.5(8) . . . . ?
C6A C7A C8A C9A -2.5(15) . . . . ?
C7A C8A C9A C10A 4.5(14) . . . . ?
C7A C8A C9A C12A -175.2(8) . . . . ?
C8A C9A C10A C11A -0.9(14) . . . . ?
C12A C9A C10A C11A 178.8(9) . . . . ?
C7A C6A C11A C10A 7.4(16) . . . . ?
C1A C6A C11A C10A -171.7(9) . . . . ?
C9A C10A C11A C6A -5.2(16) . . . . ?
C8A C9A C12A C13A 25.2(13) . . . . ?
C10A C9A C12A C13A -154.5(9) . . . . ?
C8A C9A C12A C17A -151.7(9) . . . . ?
C10A C9A C12A C17A 28.7(12) . . . . ?
C17A C12A C13A C14A -1.1(13) . . . . ?
C9A C12A C13A C14A -177.7(8) . . . . ?
C12A C13A C14A C15A 1.5(13) . . . . ?
C13A C14A C15A C16A -4.4(12) . . . . ?
C13A C14A C15A C18A 174.9(7) . . . . ?
C14A C15A C16A C17A 6.8(12) . . . . ?
C18A C15A C16A C17A -172.5(7) . . . . ?
C13A C12A C17A C16A 3.2(12) . . . . ?
C9A C12A C17A C16A -179.9(7) . . . . ?
C15A C16A C17A C12A -6.3(12) . . . . ?
Cu2 O3A C18A O4A -11.4(11) . . . . ?
Cu2 O3A C18A C15A 168.1(5) . . . . ?
Cu1 O4A C18A O3A -4.8(10) . . . . ?
Cu1 O4A C18A C15A 175.7(5) . . . . ?
C16A C15A C18A O3A -0.6(10) . . . . ?
C14A C15A C18A O3A -179.8(7) . . . . ?
C16A C15A C18A O4A 178.9(7) . . . . ?
C14A C15A C18A O4A -0.3(10) . . . . ?
O2A C2A C19A C24A 27.5(11) . . . . ?
C1A C2A C19A C24A -95.8(10) . . . . ?
O2A C2A C19A C20A -152.1(7) . . . . ?
C1A C2A C19A C20A 84.6(9) . . . . ?
C24A C19A C20A C21A -8.7(13) . . . . ?
C2A C19A C20A C21A 170.9(8) . . . . ?
C19A C20A C21A C22A 5.3(13) . . . . ?
C20A C21A C22A C23A 3.0(13) . . . . ?
C20A C21A C22A C25A -177.6(8) . . . . ?
C21A C22A C23A C24A -8.4(13) . . . . ?
C25A C22A C23A C24A 172.3(8) . . . . ?
C22A C23A C24A C19A 5.1(13) . . . . ?
C20A C19A C24A C23A 3.4(13) . . . . ?
C2A C19A C24A C23A -176.2(8) . . . . ?
C21A C22A C25A C30A -140.0(9) . . . . ?
C23A C22A C25A C30A 39.3(13) . . . . ?
C21A C22A C25A C26A 41.1(11) . . . . ?
C23A C22A C25A C26A -139.6(9) . . . . ?
C30A C25A C26A C27A -3.2(12) . . . . ?
C22A C25A C26A C27A 175.8(8) . . . . ?
C25A C26A C27A C28A 4.6(14) . . . . ?
C26A C27A C28A C29A -4.6(13) . . . . ?
C26A C27A C28A C31A 175.1(8) . . . . ?
C27A C28A C29A C30A 3.3(12) . . . . ?
C31A C28A C29A C30A -176.4(7) . . . . ?
C28A C29A C30A C25A -2.5(14) . . . . ?
C26A C25A C30A C29A 2.4(13) . . . . ?
C22A C25A C30A C29A -176.5(8) . . . . ?
Cu2 O6A C31A O5A -8.5(12) 1_545 . . . ?
Cu2 O6A C31A C28A 172.3(5) 1_545 . . . ?
Cu1 O5A C31A O6A -5.9(12) 1_545 . . . ?
Cu1 O5A C31A C28A 173.3(4) 1_545 . . . ?
C27A C28A C31A O6A -171.9(8) . . . . ?
C29A C28A C31A O6A 7.9(11) . . . . ?
C27A C28A C31A O5A 8.9(11) . . . . ?
C29A C28A C31A O5A -171.4(7) . . . . ?
O5B Cu2 O3B C18B 101.9(5) 1_565 . . . ?
O3A Cu2 O3B C18B -68.1(5) . . . . ?
O6A Cu2 O3B C18B 23.0(14) 1_565 . . . ?
O2S Cu2 O3B C18B -160.2(5) . . . . ?
Cu1 Cu2 O3B C18B 15.3(5) . . . . ?
O5A Cu1 O4B C18B 30.1(13) 1_565 . . . ?
O4A Cu1 O4B C18B 104.2(5) . . . . ?
O6B Cu1 O4B C18B -63.5(5) 1_565 . . . ?
O1S Cu1 O4B C18B -160.2(5) . . . . ?
Cu2 Cu1 O4B C18B 18.6(5) . . . . ?
C3B O1B C1B C2B -24.0(8) . . . . ?
C3B O1B C1B C6B -147.9(7) . . . . ?
C3B O2B C2B C19B -153.0(6) . . . . ?
C3B O2B C2B C1B -28.5(7) . . . . ?
O1B C1B C2B O2B 31.5(7) . . . . ?
C6B C1B C2B O2B 154.0(7) . . . . ?
O1B C1B C2B C19B 153.3(6) . . . . ?
C6B C1B C2B C19B -84.2(8) . . . . ?
C1B O1B C3B O2B 6.3(8) . . . . ?
C1B O1B C3B C5B -111.3(8) . . . . ?
C1B O1B C3B C4B 126.7(7) . . . . ?
C2B O2B C3B O1B 15.0(8) . . . . ?
C2B O2B C3B C5B 133.5(7) . . . . ?
C2B O2B C3B C4B -104.9(7) . . . . ?
O1B C1B C6B C7B 33.9(10) . . . . ?
C2B C1B C6B C7B -84.3(9) . . . . ?
O1B C1B C6B C11B -148.3(7) . . . . ?
C2B C1B C6B C11B 93.5(9) . . . . ?
C11B C6B C7B C8B -1.0(12) . . . . ?
C1B C6B C7B C8B 176.7(7) . . . . ?
C6B C7B C8B C9B -2.5(13) . . . . ?
C7B C8B C9B C10B 5.6(13) . . . . ?
C7B C8B C9B C12B -173.0(8) . . . . ?
C8B C9B C10B C11B -5.1(13) . . . . ?
C12B C9B C10B C11B 173.5(8) . . . . ?
C7B C6B C11B C10B 1.3(12) . . . . ?
C1B C6B C11B C10B -176.6(8) . . . . ?
C9B C10B C11B C6B 1.8(13) . . . . ?
C8B C9B C12B C13B 32.7(13) . . . . ?
C10B C9B C12B C13B -145.9(9) . . . . ?
C8B C9B C12B C17B -145.4(9) . . . . ?
C10B C9B C12B C17B 36.1(12) . . . . ?
C17B C12B C13B C14B -3.4(13) . . . . ?
C9B C12B C13B C14B 178.5(8) . . . . ?
C12B C13B C14B C15B -0.7(13) . . . . ?
C13B C14B C15B C16B 3.4(11) . . . . ?
C13B C14B C15B C18B -179.3(7) . . . . ?
C14B C15B C16B C17B -1.9(13) . . . . ?
C18B C15B C16B C17B -179.0(8) . . . . ?
C15B C16B C17B C12B -2.2(13) . . . . ?
C13B C12B C17B C16B 4.7(12) . . . . ?
C9B C12B C17B C16B -177.2(8) . . . . ?
Cu1 O4B C18B O3B -13.1(10) . . . . ?
Cu1 O4B C18B C15B 168.9(5) . . . . ?
Cu2 O3B C18B O4B -6.4(10) . . . . ?
Cu2 O3B C18B C15B 171.6(5) . . . . ?
C16B C15B C18B O4B 7.9(11) . . . . ?
C14B C15B C18B O4B -169.2(7) . . . . ?
C16B C15B C18B O3B -170.2(7) . . . . ?
C14B C15B C18B O3B 12.7(10) . . . . ?
O2B C2B C19B C20B -143.2(7) . . . . ?
C1B C2B C19B C20B 100.7(9) . . . . ?
O2B C2B C19B C24B 36.0(10) . . . . ?
C1B C2B C19B C24B -80.1(9) . . . . ?
C24B C19B C20B C21B 0.1(11) . . . . ?
C2B C19B C20B C21B 179.3(7) . . . . ?
C19B C20B C21B C22B 4.1(13) . . . . ?
C20B C21B C22B C23B -3.7(13) . . . . ?
C20B C21B C22B C25B 175.4(8) . . . . ?
C21B C22B C23B C24B -0.9(14) . . . . ?
C25B C22B C23B C24B -179.9(8) . . . . ?
C22B C23B C24B C19B 4.8(14) . . . . ?
C20B C19B C24B C23B -4.3(12) . . . . ?
C2B C19B C24B C23B 176.5(8) . . . . ?
C23B C22B C25B C26B -142.7(9) . . . . ?
C21B C22B C25B C26B 38.3(12) . . . . ?
C23B C22B C25B C30B 33.1(12) . . . . ?
C21B C22B C25B C30B -145.9(9) . . . . ?
C30B C25B C26B C27B 3.7(13) . . . . ?
C22B C25B C26B C27B 179.5(8) . . . . ?
C25B C26B C27B C28B -1.9(15) . . . . ?
C26B C27B C28B C29B -2.7(14) . . . . ?
C26B C27B C28B C31B -180.0(8) . . . . ?
C27B C28B C29B C30B 5.5(14) . . . . ?
C31B C28B C29B C30B -177.2(8) . . . . ?
C28B C29B C30B C25B -3.9(15) . . . . ?
C26B C25B C30B C29B -0.8(13) . . . . ?
C22B C25B C30B C29B -176.6(8) . . . . ?
Cu1 O6B C31B O5B -10.2(11) 1_545 . . . ?
Cu1 O6B C31B C28B 174.6(5) 1_545 . . . ?
Cu2 O5B C31B O6B -7.6(10) 1_545 . . . ?
Cu2 O5B C31B C28B 167.9(5) 1_545 . . . ?
C29B C28B C31B O6B 15.1(12) . . . . ?
C27B C28B C31B O6B -167.8(8) . . . . ?
C29B C28B C31B O5B -160.6(8) . . . . ?
C27B C28B C31B O5B 16.5(11) . . . . ?
O4B Cu1 O1S C1S -140.3(7) . . . . ?
O5A Cu1 O1S C1S 37.5(8) 1_565 . . . ?
O4A Cu1 O1S C1S -51.7(8) . . . . ?
O6B Cu1 O1S C1S 128.7(7) 1_565 . . . ?
Cu2 Cu1 O1S C1S 75(5) . . . . ?
Cu1 O1S C1S N1S 168.6(8) . . . . ?
C3S N1S C1S O1S -178.1(12) . . . . ?
C2S N1S C1S O1S 7.9(17) . . . . ?
O5B Cu2 O2S C4S -52.3(9) 1_565 . . . ?
O3A Cu2 O2S C4S 127.6(9) . . . . ?
O3B Cu2 O2S C4S -142.2(9) . . . . ?
O6A Cu2 O2S C4S 37.2(9) 1_565 . . . ?
Cu1 Cu2 O2S C4S 144.7(17) . . . . ?
Cu2 O2S C4S N2S 177.9(18) . . . . ?
C6S N2S C4S O2S -175.3(17) . . . . ?
C5S N2S C4S O2S -1(3) . . . . ?
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 0.000 0.000 0.092 4960.8 213.0
