#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106473.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_7106473
loop_
_publ_author_name
'Zheng-Jie Zhang'
'Wei Shi'
'Zheng Niu'
'Huan-Huan Li'
'Bin Zhao'
'Peng Cheng'
'Dai-Zheng Liao'
'Shi-Ping Yan'
_publ_section_title
;
 A new type of polyhedron-based metal-organic frameworks with
 interpenetrating cationic and anionic nets demonstrating ion exchange,
 adsorption and luminescent properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              6425
_journal_paper_doi               10.1039/c1cc00047k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C112 H87.5 Cu4 N10 O36'
_chemical_formula_weight         2403.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 126.461(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.9699(19)
_cell_length_b                   17.0730(15)
_cell_length_c                   30.915(2)
_cell_measurement_reflns_used    14748
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      3.03
_cell_volume                     8477.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            45682
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2467
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         14748
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0688
_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)+(0.1197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                9306
_reflns_number_total             14748
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00047k.txt
_cod_data_source_block           2
_cod_original_cell_volume        8477.2(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7106473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.11117(3) 0.06061(3) -0.240652(18) 0.04512(17) Uani 1 1 d . . .
Cu2 Cu 0.25805(3) 0.04241(3) -0.146226(18) 0.04111(16) Uani 1 1 d . . .
O16 O 0.23954(16) 0.15087(16) -0.13423(11) 0.0575(8) Uani 1 1 d . . .
O2 O 0.19102(16) 0.00689(18) -0.12356(11) 0.0567(8) Uani 1 1 d . . .
O10 O 0.87292(17) 0.04710(16) 0.25412(11) 0.0595(8) Uani 1 1 d . . .
O18 O -0.00385(18) 0.0862(2) -0.31605(12) 0.0712(9) Uani 1 1 d . . .
O7 O 0.69629(16) -0.08123(18) 0.18377(11) 0.0570(8) Uani 1 1 d . . .
O1 O 0.06638(17) 0.02205(18) -0.20330(12) 0.0607(8) Uani 1 1 d . . .
O9 O 0.74908(17) 0.06299(16) 0.17467(11) 0.0566(7) Uani 1 1 d . . .
O8 O 0.82058(17) -0.09662(19) 0.26281(11) 0.0633(8) Uani 1 1 d . . .
O15 O 0.11524(17) 0.16597(17) -0.21292(12) 0.0621(8) Uani 1 1 d . . .
O17 O 0.37619(17) 0.02780(19) -0.06785(11) 0.0686(9) Uani 1 1 d . . .
N3 N 0.65559(19) 0.33378(19) 0.17983(13) 0.0460(8) Uani 1 1 d . . .
C14 C 0.3940(3) 0.4359(3) 0.05260(18) 0.0663(14) Uani 1 1 d . . .
H14 H 0.3928 0.4843 0.0691 0.080 Uiso 1 1 calc R . .
C25 C 0.1127(3) 0.0058(2) -0.15366(17) 0.0508(10) Uani 1 1 d . . .
C6 C 0.7259(2) 0.2843(2) 0.21775(15) 0.0479(10) Uani 1 1 d . . .
C20 C 0.1666(2) 0.2683(2) -0.15025(17) 0.0509(10) Uani 1 1 d . . .
N4 N 0.2980(2) 0.4053(2) -0.03794(14) 0.0551(9) Uani 1 1 d . . .
C26 C 0.0694(2) -0.0153(3) -0.12854(16) 0.0516(10) Uani 1 1 d . . .
C24 C 0.1529(3) 0.4157(3) -0.1187(2) 0.0678(13) Uani 1 1 d . . .
H24 H 0.1486 0.4650 -0.1077 0.081 Uiso 1 1 calc R . .
C1 C 0.8084(2) 0.0858(2) 0.22083(16) 0.0490(10) Uani 1 1 d . . .
C21 C 0.1745(2) 0.1888(3) -0.16694(17) 0.0510(10) Uani 1 1 d . . .
C7 C 0.7334(2) 0.2121(2) 0.20165(16) 0.0492(10) Uani 1 1 d . . .
H7 H 0.6937 0.1949 0.1667 0.059 Uiso 1 1 calc R . .
N2 N 0.4870(2) -0.1449(2) 0.21900(15) 0.0619(10) Uani 1 1 d . . .
C45 C 0.6148(3) -0.1230(2) 0.22734(17) 0.0521(11) Uani 1 1 d . . .
H45 H 0.5836 -0.1146 0.1904 0.063 Uiso 1 1 calc R . .
C54 C 0.5889(2) 0.3444(3) 0.18111(16) 0.0489(10) Uani 1 1 d . . .
C2 C 0.8009(2) 0.1645(2) 0.23800(16) 0.0485(10) Uani 1 1 d . . .
C19 C 0.2330(2) 0.3011(2) -0.10230(16) 0.0475(10) Uani 1 1 d . . .
H19 H 0.2824 0.2732 -0.0805 0.057 Uiso 1 1 calc R . .
C12 C 0.5113(2) 0.4000(3) 0.04995(16) 0.0538(11) Uani 1 1 d . . .
H12 H 0.5370 0.4078 0.0314 0.065 Uiso 1 1 calc R . .
C15 C 0.4349(3) 0.4497(2) 0.02542(18) 0.0625(13) Uani 1 1 d . . .
H15 H 0.4496 0.5051 0.0280 0.075 Uiso 1 1 calc R . .
C29 C 0.0765(3) -0.0594(3) -0.05253(18) 0.0567(11) Uani 1 1 d . . .
C22 C 0.0939(3) 0.3112(3) -0.18165(19) 0.0639(13) Uani 1 1 d . . .
H22 H 0.0488 0.2904 -0.2139 0.077 Uiso 1 1 calc R . .
C28 C 0.1155(3) -0.0424(3) -0.07623(17) 0.0553(11) Uani 1 1 d . . .
H28 H 0.1727 -0.0492 -0.0570 0.066 Uiso 1 1 calc R . .
N1 N 0.1248(2) -0.0885(2) 0.00107(15) 0.0580(10) Uani 1 1 d . . .
O11 O 0.6967(2) 0.3636(2) 0.12686(14) 0.0923(12) Uani 1 1 d . . .
C17 C 0.3691(3) 0.4279(3) -0.0328(2) 0.0608(12) Uani 1 1 d . . .
C33 C 0.1495(3) -0.0440(3) 0.0457(2) 0.0626(13) Uani 1 1 d . . .
C23 C 0.0877(3) 0.3849(3) -0.1656(2) 0.0768(15) Uani 1 1 d . . .
H23 H 0.0385 0.4132 -0.1871 0.092 Uiso 1 1 calc R . .
C47 C 0.7434(3) -0.0968(2) 0.23311(17) 0.0512(10) Uani 1 1 d . . .
C46 C 0.7000(3) -0.1173(3) 0.25859(17) 0.0553(11) Uani 1 1 d . . .
O13 O 0.3776(2) 0.4268(2) -0.06821(14) 0.0882(12) Uani 1 1 d . . .
C13 C 0.4440(3) 0.3703(3) 0.09628(17) 0.0642(13) Uani 1 1 d . . .
H13 H 0.4169 0.3559 0.1131 0.077 Uiso 1 1 calc R . .
C55 C 0.6492(3) 0.3729(3) 0.13840(18) 0.0577(12) Uani 1 1 d . . .
C8 C 0.5314(3) 0.4043(3) 0.13758(17) 0.0597(12) Uani 1 1 d . . .
H8 H 0.5280 0.4519 0.1539 0.072 Uiso 1 1 calc R . .
O12 O 0.57857(19) 0.3128(2) 0.21087(12) 0.0758(10) Uani 1 1 d . . .
C18 C 0.2267(2) 0.3730(2) -0.08694(16) 0.0501(10) Uani 1 1 d . . .
C39 C 0.2950(3) -0.0567(3) 0.13088(19) 0.0616(12) Uani 1 1 d . . .
H39 H 0.2941 -0.0031 0.1419 0.074 Uiso 1 1 calc R . .
C27 C -0.0143(3) -0.0030(3) -0.1556(2) 0.0749(15) Uani 1 1 d . . .
H27 H -0.0459 0.0152 -0.1909 0.090 Uiso 1 1 calc R . .
C34 C 0.2069(3) -0.0915(3) 0.09548(19) 0.0669(13) Uani 1 1 d . . .
H34 H 0.1842 -0.0966 0.1161 0.080 Uiso 1 1 calc R . .
O3 O 0.1304(2) 0.0241(3) 0.04348(15) 0.0910(11) Uani 1 1 d . . .
C3 C 0.8572(3) 0.1914(3) 0.28933(18) 0.0781(16) Uani 1 1 d . . .
H3 H 0.9028 0.1604 0.3140 0.094 Uiso 1 1 calc R . .
C44 C 0.5755(3) -0.1411(3) 0.25064(19) 0.0670(13) Uani 1 1 d . . .
C5 C 0.7831(3) 0.3108(3) 0.26930(18) 0.0754(15) Uani 1 1 d . . .
H5 H 0.7780 0.3602 0.2798 0.090 Uiso 1 1 calc R . .
C38 C 0.3306(3) -0.0584(3) 0.09971(19) 0.0669(13) Uani 1 1 d . . .
H38 H 0.3482 -0.0135 0.0921 0.080 Uiso 1 1 calc R . .
C16 C 0.3077(3) 0.4079(3) 0.0102(2) 0.0747(15) Uani 1 1 d . . .
C4 C 0.8480(3) 0.2622(3) 0.3049(2) 0.0946(19) Uani 1 1 d . . .
H4 H 0.8863 0.2781 0.3404 0.114 Uiso 1 1 calc R . .
C36 C 0.3024(3) -0.1913(3) 0.09900(19) 0.0652(13) Uani 1 1 d . . .
H36 H 0.3070 -0.2422 0.0863 0.078 Uiso 1 1 calc R . .
C11 C 0.4869(2) 0.3175(3) 0.04662(16) 0.0509(10) Uani 1 1 d . . .
H11 H 0.4959 0.2794 0.0291 0.061 Uiso 1 1 calc R . .
C48 C 0.7463(3) -0.1278(4) 0.3129(2) 0.098(2) Uani 1 1 d . . .
H48 H 0.8041 -0.1254 0.3341 0.117 Uiso 1 1 calc R . .
C40 C 0.3476(3) -0.1094(3) 0.17924(18) 0.0620(12) Uani 1 1 d . . .
H40 H 0.3234 -0.1123 0.1990 0.074 Uiso 1 1 calc R . .
C42 C 0.4419(3) -0.2087(4) 0.1875(2) 0.0798(15) Uani 1 1 d . . .
O6 O 0.4640(2) -0.0251(3) 0.24025(19) 0.1131(15) Uani 1 1 d . . .
C41 C 0.3509(3) -0.1902(3) 0.1608(2) 0.0731(14) Uani 1 1 d . . .
H41 H 0.3271 -0.2286 0.1718 0.088 Uiso 1 1 calc R . .
C43 C 0.4373(3) -0.0858(3) 0.2168(2) 0.0665(13) Uani 1 1 d . . .
C9 C 0.5717(3) 0.4222(3) 0.10946(17) 0.0569(12) Uani 1 1 d . . .
H9 H 0.5861 0.4779 0.1131 0.068 Uiso 1 1 calc R . .
C37 C 0.3349(3) -0.1277(3) 0.08418(18) 0.0634(13) Uani 1 1 d . . .
H37 H 0.3568 -0.1365 0.0652 0.076 Uiso 1 1 calc R . .
C10 C 0.4520(3) 0.3022(2) 0.07003(16) 0.0542(11) Uani 1 1 d . . .
H10 H 0.4334 0.2524 0.0703 0.065 Uiso 1 1 calc R . .
C50 C 0.6221(4) -0.1518(5) 0.3053(2) 0.128(3) Uani 1 1 d . . .
H50 H 0.5965 -0.1657 0.3213 0.153 Uiso 1 1 calc R . .
O14 O 0.2545(2) 0.3899(3) 0.01469(15) 0.1127(15) Uani 1 1 d . . .
C32 C 0.1590(3) -0.1630(4) 0.0151(2) 0.0745(15) Uani 1 1 d . . .
C35 C 0.2104(3) -0.1714(3) 0.07473(19) 0.0683(14) Uani 1 1 d . . .
H35 H 0.1867 -0.2118 0.0845 0.082 Uiso 1 1 calc R . .
O5 O 0.4724(3) -0.2638(3) 0.18220(19) 0.1335(19) Uani 1 1 d . . .
O4 O 0.1511(3) -0.2107(2) -0.01707(16) 0.1051(13) Uani 1 1 d . . .
C31 C -0.0521(3) -0.0177(4) -0.1307(2) 0.096(2) Uani 1 1 d . . .
H31 H -0.1086 -0.0072 -0.1490 0.115 Uiso 1 1 calc R . .
C49 C 0.7055(4) -0.1419(6) 0.3356(3) 0.147(3) Uani 1 1 d . . .
H49 H 0.7362 -0.1447 0.3729 0.177 Uiso 1 1 calc R . .
C30 C -0.0080(3) -0.0470(3) -0.0800(2) 0.0772(15) Uani 1 1 d . . .
H30 H -0.0342 -0.0585 -0.0640 0.093 Uiso 1 1 calc R . .
N5 N -0.0562(4) 0.2063(5) -0.3366(3) 0.149(3) Uani 1 1 d . . .
C51 C -0.0991(4) 0.1354(5) -0.2963(3) 0.144(3) Uani 1 1 d D . .
C53 C -0.1051(5) 0.2753(4) -0.3436(3) 0.150(3) Uani 1 1 d . . .
H53A H -0.1460 0.2611 -0.3380 0.225 Uiso 1 1 calc R . .
H53B H -0.1325 0.2954 -0.3794 0.225 Uiso 1 1 calc R . .
H53C H -0.0689 0.3147 -0.3180 0.225 Uiso 1 1 calc R . .
C56 C -0.0496(4) 0.1459(5) -0.3180(3) 0.140(4) Uani 1 1 d D . .
C52 C 0.0057(5) 0.2202(6) -0.3561(3) 0.166(4) Uani 1 1 d . . .
H52A H 0.0523 0.1851 -0.3366 0.249 Uiso 1 1 calc R . .
H52B H 0.0253 0.2733 -0.3488 0.249 Uiso 1 1 calc R . .
H52C H -0.0253 0.2101 -0.3939 0.249 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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 O10 89.90(14) . 3_655 ?
O1 Cu1 O8 167.50(12) . 3_655 ?
O10 Cu1 O8 89.19(13) 3_655 3_655 ?
O1 Cu1 O15 88.02(14) . . ?
O10 Cu1 O15 168.84(12) 3_655 . ?
O8 Cu1 O15 90.47(14) 3_655 . ?
O1 Cu1 O18 98.13(12) . . ?
O10 Cu1 O18 99.54(13) 3_655 . ?
O8 Cu1 O18 94.32(12) 3_655 . ?
O15 Cu1 O18 91.60(13) . . ?
O1 Cu1 Cu2 84.55(8) . . ?
O10 Cu1 Cu2 84.88(8) 3_655 . ?
O8 Cu1 Cu2 82.94(8) 3_655 . ?
O15 Cu1 Cu2 84.01(8) . . ?
O18 Cu1 Cu2 174.80(10) . . ?
O2 Cu2 O16 88.79(13) . . ?
O2 Cu2 O7 168.15(11) . 3_655 ?
O16 Cu2 O7 89.94(13) . 3_655 ?
O2 Cu2 O9 89.63(13) . 3_655 ?
O16 Cu2 O9 166.50(11) . 3_655 ?
O7 Cu2 O9 88.87(13) 3_655 3_655 ?
O2 Cu2 O17 94.96(11) . . ?
O16 Cu2 O17 95.70(12) . . ?
O7 Cu2 O17 96.89(12) 3_655 . ?
O9 Cu2 O17 97.80(12) 3_655 . ?
O2 Cu2 Cu1 83.41(8) . . ?
O16 Cu2 Cu1 83.59(8) . . ?
O7 Cu2 Cu1 84.75(8) 3_655 . ?
O9 Cu2 Cu1 82.91(8) 3_655 . ?
O17 Cu2 Cu1 178.23(9) . . ?
C21 O16 Cu2 123.8(3) . . ?
C25 O2 Cu2 124.0(3) . . ?
C1 O10 Cu1 122.5(3) . 3_655 ?
C56 O18 Cu1 117.8(3) . . ?
C47 O7 Cu2 120.9(3) . 3_655 ?
C25 O1 Cu1 122.1(3) . . ?
C1 O9 Cu2 123.9(3) . 3_655 ?
C47 O8 Cu1 124.1(3) . 3_655 ?
C21 O15 Cu1 122.9(3) . . ?
C54 N3 C55 114.1(3) . . ?
C54 N3 C6 123.1(3) . . ?
C55 N3 C6 122.8(3) . . ?
C16 C14 C15 106.8(4) . . ?
C16 C14 C13 109.8(4) . . ?
C15 C14 C13 108.3(3) . . ?
C16 C14 H14 110.6 . . ?
C15 C14 H14 110.6 . . ?
C13 C14 H14 110.6 . . ?
O2 C25 O1 125.8(4) . . ?
O2 C25 C26 117.6(4) . . ?
O1 C25 C26 116.6(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 N3 119.5(3) . . ?
C5 C6 N3 118.9(4) . . ?
C22 C20 C19 118.2(4) . . ?
C22 C20 C21 121.5(4) . . ?
C19 C20 C21 120.3(4) . . ?
C16 N4 C17 112.9(4) . . ?
C16 N4 C18 124.4(4) . . ?
C17 N4 C18 122.2(4) . . ?
C27 C26 C28 119.3(4) . . ?
C27 C26 C25 120.9(4) . . ?
C28 C26 C25 119.7(4) . . ?
C23 C24 C18 119.5(4) . . ?
C23 C24 H24 120.3 . . ?
C18 C24 H24 120.3 . . ?
O10 C1 O9 125.6(4) . . ?
O10 C1 C2 117.1(4) . . ?
O9 C1 C2 117.3(4) . . ?
O16 C21 O15 125.6(4) . . ?
O16 C21 C20 117.6(4) . . ?
O15 C21 C20 116.8(4) . . ?
C6 C7 C2 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C42 N2 C43 113.0(4) . . ?
C42 N2 C44 123.0(4) . . ?
C43 N2 C44 123.9(4) . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
O12 C54 N3 125.7(4) . . ?
O12 C54 C8 127.0(4) . . ?
N3 C54 C8 107.3(4) . . ?
C3 C2 C7 118.3(4) . . ?
C3 C2 C1 122.0(4) . . ?
C7 C2 C1 119.6(4) . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C11 C12 C15 108.1(3) . . ?
C11 C12 C9 108.2(3) . . ?
C15 C12 C9 107.8(4) . . ?
C11 C12 H12 110.9 . . ?
C15 C12 H12 110.9 . . ?
C9 C12 H12 110.9 . . ?
C14 C15 C12 110.9(4) . . ?
C14 C15 C17 104.6(4) . . ?
C12 C15 C17 111.5(4) . . ?
C14 C15 H15 109.9 . . ?
C12 C15 H15 109.9 . . ?
C17 C15 H15 109.9 . . ?
C28 C29 C30 120.7(4) . . ?
C28 C29 N1 119.1(4) . . ?
C30 C29 N1 120.2(4) . . ?
C20 C22 C23 120.7(4) . . ?
C20 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C29 C28 C26 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C26 C28 H28 120.1 . . ?
C33 N1 C32 112.0(4) . . ?
C33 N1 C29 124.3(4) . . ?
C32 N1 C29 123.5(4) . . ?
O13 C17 N4 125.5(4) . . ?
O13 C17 C15 126.3(5) . . ?
N4 C17 C15 108.0(4) . . ?
O3 C33 N1 123.8(5) . . ?
O3 C33 C34 126.9(5) . . ?
N1 C33 C34 109.2(4) . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O8 C47 O7 127.0(4) . . ?
O8 C47 C46 117.3(4) . . ?
O7 C47 C46 115.7(4) . . ?
C48 C46 C45 120.4(4) . . ?
C48 C46 C47 119.4(4) . . ?
C45 C46 C47 120.1(4) . . ?
C10 C13 C8 108.2(3) . . ?
C10 C13 C14 108.0(3) . . ?
C8 C13 C14 105.8(4) . . ?
C10 C13 H13 111.5 . . ?
C8 C13 H13 111.5 . . ?
C14 C13 H13 111.5 . . ?
O11 C55 N3 123.8(4) . . ?
O11 C55 C9 127.6(4) . . ?
N3 C55 C9 108.5(4) . . ?
C9 C8 C54 105.1(3) . . ?
C9 C8 C13 108.9(3) . . ?
C54 C8 C13 111.5(4) . . ?
C9 C8 H8 110.4 . . ?
C54 C8 H8 110.4 . . ?
C13 C8 H8 110.4 . . ?
C19 C18 C24 120.5(4) . . ?
C19 C18 N4 118.6(4) . . ?
C24 C18 N4 120.8(4) . . ?
C38 C39 C40 108.0(4) . . ?
C38 C39 C34 108.3(4) . . ?
C40 C39 C34 107.6(4) . . ?
C38 C39 H39 110.9 . . ?
C40 C39 H39 110.9 . . ?
C34 C39 H39 110.9 . . ?
C26 C27 C31 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C31 C27 H27 119.9 . . ?
C33 C34 C35 104.5(4) . . ?
C33 C34 C39 112.1(4) . . ?
C35 C34 C39 109.0(4) . . ?
C33 C34 H34 110.4 . . ?
C35 C34 H34 110.4 . . ?
C39 C34 H34 110.4 . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C50 C44 C45 119.4(5) . . ?
C50 C44 N2 119.8(4) . . ?
C45 C44 N2 120.7(4) . . ?
C6 C5 C4 118.0(5) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C37 C38 C39 114.6(4) . . ?
C37 C38 H38 122.7 . . ?
C39 C38 H38 122.7 . . ?
O14 C16 N4 123.5(5) . . ?
O14 C16 C14 128.8(5) . . ?
N4 C16 C14 107.7(4) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C37 C36 C41 107.9(4) . . ?
C37 C36 C35 107.6(4) . . ?
C41 C36 C35 106.7(4) . . ?
C37 C36 H36 111.5 . . ?
C41 C36 H36 111.5 . . ?
C35 C36 H36 111.5 . . ?
C10 C11 C12 114.8(4) . . ?
C10 C11 H11 122.6 . . ?
C12 C11 H11 122.6 . . ?
C46 C48 C49 118.5(5) . . ?
C46 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C43 C40 C41 103.8(4) . . ?
C43 C40 C39 114.4(4) . . ?
C41 C40 C39 109.4(4) . . ?
C43 C40 H40 109.7 . . ?
C41 C40 H40 109.7 . . ?
C39 C40 H40 109.7 . . ?
O5 C42 N2 123.4(5) . . ?
O5 C42 C41 129.8(6) . . ?
N2 C42 C41 106.8(5) . . ?
C40 C41 C42 107.0(4) . . ?
C40 C41 C36 110.0(4) . . ?
C42 C41 C36 109.8(4) . . ?
C40 C41 H41 110.0 . . ?
C42 C41 H41 110.0 . . ?
C36 C41 H41 110.0 . . ?
O6 C43 N2 123.7(5) . . ?
O6 C43 C40 126.8(5) . . ?
N2 C43 C40 109.5(5) . . ?
C55 C9 C8 104.7(4) . . ?
C55 C9 C12 111.9(4) . . ?
C8 C9 C12 109.3(3) . . ?
C55 C9 H9 110.3 . . ?
C8 C9 H9 110.3 . . ?
C12 C9 H9 110.3 . . ?
C38 C37 C36 114.7(4) . . ?
C38 C37 H37 122.6 . . ?
C36 C37 H37 122.6 . . ?
C11 C10 C13 114.6(4) . . ?
C11 C10 H10 122.7 . . ?
C13 C10 H10 122.7 . . ?
C49 C50 C44 119.6(5) . . ?
C49 C50 H50 120.2 . . ?
C44 C50 H50 120.2 . . ?
O4 C32 N1 123.8(5) . . ?
O4 C32 C35 127.1(5) . . ?
N1 C32 C35 108.9(5) . . ?
C32 C35 C34 105.3(4) . . ?
C32 C35 C36 111.4(4) . . ?
C34 C35 C36 109.1(4) . . ?
C32 C35 H35 110.3 . . ?
C34 C35 H35 110.3 . . ?
C36 C35 H35 110.3 . . ?
C30 C31 C27 121.0(4) . . ?
C30 C31 H31 119.5 . . ?
C27 C31 H31 119.5 . . ?
C50 C49 C48 121.8(6) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C31 C30 C29 118.9(4) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C56 N5 C53 131.8(9) . . ?
C56 N5 C52 114.5(8) . . ?
C53 N5 C52 113.6(7) . . ?
N5 C53 H53A 109.5 . . ?
N5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C56 O18 125.2(9) . . ?
N5 C56 C51 114.8(9) . . ?
O18 C56 C51 120.0(7) . . ?
N5 C52 H52A 109.5 . . ?
N5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
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 O1 1.948(3) . ?
Cu1 O10 1.953(3) 3_655 ?
Cu1 O8 1.953(3) 3_655 ?
Cu1 O15 1.973(3) . ?
Cu1 O18 2.130(3) . ?
Cu1 Cu2 2.6542(6) . ?
Cu2 O2 1.940(3) . ?
Cu2 O16 1.966(3) . ?
Cu2 O7 1.969(3) 3_655 ?
Cu2 O9 1.970(3) 3_655 ?
Cu2 O17 2.169(3) . ?
O16 C21 1.252(5) . ?
O2 C25 1.258(5) . ?
O10 C1 1.257(4) . ?
O10 Cu1 1.953(3) 3_655 ?
O18 C56 1.346(9) . ?
O7 C47 1.256(5) . ?
O7 Cu2 1.969(3) 3_655 ?
O1 C25 1.265(5) . ?
O9 C1 1.258(5) . ?
O9 Cu2 1.970(3) 3_655 ?
O8 C47 1.240(5) . ?
O8 Cu1 1.953(3) 3_655 ?
O15 C21 1.255(5) . ?
N3 C54 1.368(5) . ?
N3 C55 1.381(5) . ?
N3 C6 1.451(5) . ?
C14 C16 1.494(7) . ?
C14 C15 1.498(7) . ?
C14 C13 1.572(6) . ?
C14 H14 0.9800 . ?
C25 C26 1.509(6) . ?
C6 C7 1.371(5) . ?
C6 C5 1.373(6) . ?
C20 C22 1.383(5) . ?
C20 C19 1.391(5) . ?
C20 C21 1.493(6) . ?
N4 C16 1.384(6) . ?
N4 C17 1.387(6) . ?
N4 C18 1.435(5) . ?
C26 C27 1.371(5) . ?
C26 C28 1.381(6) . ?
C24 C23 1.354(6) . ?
C24 C18 1.396(6) . ?
C24 H24 0.9300 . ?
C1 C2 1.486(6) . ?
C7 C2 1.392(5) . ?
C7 H7 0.9300 . ?
N2 C42 1.379(7) . ?
N2 C43 1.388(6) . ?
N2 C44 1.424(6) . ?
C45 C46 1.372(5) . ?
C45 C44 1.380(6) . ?
C45 H45 0.9300 . ?
C54 O12 1.185(5) . ?
C54 C8 1.530(6) . ?
C2 C3 1.368(6) . ?
C19 C18 1.349(6) . ?
C19 H19 0.9300 . ?
C12 C11 1.473(6) . ?
C12 C15 1.499(6) . ?
C12 C9 1.531(6) . ?
C12 H12 0.9800 . ?
C15 C17 1.515(6) . ?
C15 H15 0.9800 . ?
C29 C28 1.381(6) . ?
C29 C30 1.383(6) . ?
C29 N1 1.422(5) . ?
C22 C23 1.384(6) . ?
C22 H22 0.9300 . ?
C28 H28 0.9300 . ?
N1 C33 1.384(6) . ?
N1 C32 1.386(6) . ?
O11 C55 1.205(5) . ?
C17 O13 1.203(6) . ?
C33 O3 1.214(6) . ?
C33 C34 1.497(7) . ?
C23 H23 0.9300 . ?
C47 C46 1.518(6) . ?
C46 C48 1.364(6) . ?
C13 C10 1.480(6) . ?
C13 C8 1.538(6) . ?
C13 H13 0.9800 . ?
C55 C9 1.504(6) . ?
C8 C9 1.525(6) . ?
C8 H8 0.9800 . ?
C39 C38 1.499(6) . ?
C39 C40 1.510(6) . ?
C39 C34 1.537(6) . ?
C39 H39 0.9800 . ?
C27 C31 1.385(6) . ?
C27 H27 0.9300 . ?
C34 C35 1.526(7) . ?
C34 H34 0.9800 . ?
C3 C4 1.353(7) . ?
C3 H3 0.9300 . ?
C44 C50 1.372(7) . ?
C5 C4 1.374(6) . ?
C5 H5 0.9300 . ?
C38 C37 1.299(6) . ?
C38 H38 0.9300 . ?
C16 O14 1.190(6) . ?
C4 H4 0.9300 . ?
C36 C37 1.470(6) . ?
C36 C41 1.546(6) . ?
C36 C35 1.554(6) . ?
C36 H36 0.9800 . ?
C11 C10 1.295(5) . ?
C11 H11 0.9300 . ?
C48 C49 1.376(7) . ?
C48 H48 0.9300 . ?
C40 C43 1.499(7) . ?
C40 C41 1.508(7) . ?
C40 H40 0.9800 . ?
C42 O5 1.184(6) . ?
C42 C41 1.516(7) . ?
O6 C43 1.194(6) . ?
C41 H41 0.9800 . ?
C9 H9 0.9800 . ?
C37 H37 0.9300 . ?
C10 H10 0.9300 . ?
C50 C49 1.351(8) . ?
C50 H50 0.9300 . ?
C32 O4 1.220(6) . ?
C32 C35 1.492(7) . ?
C35 H35 0.9800 . ?
C31 C30 1.357(7) . ?
C31 H31 0.9300 . ?
C49 H49 0.9300 . ?
C30 H30 0.9300 . ?
N5 C56 1.149(8) . ?
N5 C53 1.462(9) . ?
N5 C52 1.683(10) . ?
C51 C56 1.498(8) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
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
O1 Cu1 Cu2 O2 -0.01(12) . . . . ?
O10 Cu1 Cu2 O2 -90.41(13) 3_655 . . . ?
O8 Cu1 Cu2 O2 179.78(13) 3_655 . . . ?
O15 Cu1 Cu2 O2 88.56(13) . . . . ?
O18 Cu1 Cu2 O2 121.2(10) . . . . ?
O1 Cu1 Cu2 O16 -89.53(13) . . . . ?
O10 Cu1 Cu2 O16 -179.92(13) 3_655 . . . ?
O8 Cu1 Cu2 O16 90.27(13) 3_655 . . . ?
O15 Cu1 Cu2 O16 -0.96(12) . . . . ?
O18 Cu1 Cu2 O16 31.7(10) . . . . ?
O1 Cu1 Cu2 O7 179.94(13) . . . 3_655 ?
O10 Cu1 Cu2 O7 89.55(13) 3_655 . . 3_655 ?
O8 Cu1 Cu2 O7 -0.27(12) 3_655 . . 3_655 ?
O15 Cu1 Cu2 O7 -91.49(13) . . . 3_655 ?
O18 Cu1 Cu2 O7 -58.8(10) . . . 3_655 ?
O1 Cu1 Cu2 O9 90.43(13) . . . 3_655 ?
O10 Cu1 Cu2 O9 0.04(12) 3_655 . . 3_655 ?
O8 Cu1 Cu2 O9 -89.78(13) 3_655 . . 3_655 ?
O15 Cu1 Cu2 O9 179.00(13) . . . 3_655 ?
O18 Cu1 Cu2 O9 -148.3(10) . . . 3_655 ?
O1 Cu1 Cu2 O17 -23(3) . . . . ?
O10 Cu1 Cu2 O17 -113(3) 3_655 . . . ?
O8 Cu1 Cu2 O17 157(3) 3_655 . . . ?
O15 Cu1 Cu2 O17 65(3) . . . . ?
O18 Cu1 Cu2 O17 98(3) . . . . ?
O2 Cu2 O16 C21 -80.2(3) . . . . ?
O7 Cu2 O16 C21 88.0(3) 3_655 . . . ?
O9 Cu2 O16 C21 3.1(8) 3_655 . . . ?
O17 Cu2 O16 C21 -175.1(3) . . . . ?
Cu1 Cu2 O16 C21 3.3(3) . . . . ?
O16 Cu2 O2 C25 81.3(3) . . . . ?
O7 Cu2 O2 C25 -2.6(8) 3_655 . . . ?
O9 Cu2 O2 C25 -85.3(3) 3_655 . . . ?
O17 Cu2 O2 C25 176.9(3) . . . . ?
Cu1 Cu2 O2 C25 -2.4(3) . . . . ?
O1 Cu1 O18 C56 68.5(5) . . . . ?
O10 Cu1 O18 C56 159.7(5) 3_655 . . . ?
O8 Cu1 O18 C56 -110.4(5) 3_655 . . . ?
O15 Cu1 O18 C56 -19.8(5) . . . . ?
Cu2 Cu1 O18 C56 -52.3(12) . . . . ?
O10 Cu1 O1 C25 87.2(3) 3_655 . . . ?
O8 Cu1 O1 C25 1.4(8) 3_655 . . . ?
O15 Cu1 O1 C25 -81.8(3) . . . . ?
O18 Cu1 O1 C25 -173.1(3) . . . . ?
Cu2 Cu1 O1 C25 2.4(3) . . . . ?
O1 Cu1 O15 C21 83.8(3) . . . . ?
O10 Cu1 O15 C21 4.4(9) 3_655 . . . ?
O8 Cu1 O15 C21 -83.8(3) 3_655 . . . ?
O18 Cu1 O15 C21 -178.1(3) . . . . ?
Cu2 Cu1 O15 C21 -1.0(3) . . . . ?
Cu2 O2 C25 O1 5.3(6) . . . . ?
Cu2 O2 C25 C26 -173.7(3) . . . . ?
Cu1 O1 C25 O2 -5.2(6) . . . . ?
Cu1 O1 C25 C26 173.8(3) . . . . ?
C54 N3 C6 C7 104.2(5) . . . . ?
C55 N3 C6 C7 -74.2(5) . . . . ?
C54 N3 C6 C5 -75.1(5) . . . . ?
C55 N3 C6 C5 106.5(5) . . . . ?
O2 C25 C26 C27 167.1(4) . . . . ?
O1 C25 C26 C27 -12.0(6) . . . . ?
O2 C25 C26 C28 -8.4(6) . . . . ?
O1 C25 C26 C28 172.5(4) . . . . ?
Cu1 O10 C1 O9 -3.9(6) 3_655 . . . ?
Cu1 O10 C1 C2 174.8(3) 3_655 . . . ?
Cu2 O9 C1 O10 3.9(6) 3_655 . . . ?
Cu2 O9 C1 C2 -174.8(3) 3_655 . . . ?
Cu2 O16 C21 O15 -5.3(6) . . . . ?
Cu2 O16 C21 C20 175.1(3) . . . . ?
Cu1 O15 C21 O16 3.9(6) . . . . ?
Cu1 O15 C21 C20 -176.5(3) . . . . ?
C22 C20 C21 O16 -173.9(4) . . . . ?
C19 C20 C21 O16 6.2(6) . . . . ?
C22 C20 C21 O15 6.4(6) . . . . ?
C19 C20 C21 O15 -173.4(4) . . . . ?
C5 C6 C7 C2 -0.8(7) . . . . ?
N3 C6 C7 C2 180.0(4) . . . . ?
C55 N3 C54 O12 175.0(4) . . . . ?
C6 N3 C54 O12 -3.5(6) . . . . ?
C55 N3 C54 C8 -5.3(5) . . . . ?
C6 N3 C54 C8 176.2(3) . . . . ?
C6 C7 C2 C3 1.1(6) . . . . ?
C6 C7 C2 C1 179.1(4) . . . . ?
O10 C1 C2 C3 -6.2(6) . . . . ?
O9 C1 C2 C3 172.6(4) . . . . ?
O10 C1 C2 C7 175.9(4) . . . . ?
O9 C1 C2 C7 -5.3(6) . . . . ?
C22 C20 C19 C18 -0.2(7) . . . . ?
C21 C20 C19 C18 179.7(4) . . . . ?
C16 C14 C15 C12 -120.7(4) . . . . ?
C13 C14 C15 C12 -2.6(5) . . . . ?
C16 C14 C15 C17 -0.5(5) . . . . ?
C13 C14 C15 C17 117.7(4) . . . . ?
C11 C12 C15 C14 56.5(5) . . . . ?
C9 C12 C15 C14 -60.2(4) . . . . ?
C11 C12 C15 C17 -59.5(5) . . . . ?
C9 C12 C15 C17 -176.3(4) . . . . ?
C19 C20 C22 C23 -0.1(7) . . . . ?
C21 C20 C22 C23 -179.9(4) . . . . ?
C30 C29 C28 C26 -2.3(7) . . . . ?
N1 C29 C28 C26 178.9(4) . . . . ?
C27 C26 C28 C29 2.3(7) . . . . ?
C25 C26 C28 C29 177.9(4) . . . . ?
C28 C29 N1 C33 102.9(5) . . . . ?
C30 C29 N1 C33 -75.9(6) . . . . ?
C28 C29 N1 C32 -70.9(6) . . . . ?
C30 C29 N1 C32 110.4(5) . . . . ?
C16 N4 C17 O13 176.0(5) . . . . ?
C18 N4 C17 O13 3.6(7) . . . . ?
C16 N4 C17 C15 -0.8(5) . . . . ?
C18 N4 C17 C15 -173.2(4) . . . . ?
C14 C15 C17 O13 -176.1(5) . . . . ?
C12 C15 C17 O13 -56.1(6) . . . . ?
C14 C15 C17 N4 0.8(5) . . . . ?
C12 C15 C17 N4 120.7(4) . . . . ?
C32 N1 C33 O3 176.5(4) . . . . ?
C29 N1 C33 O3 2.2(7) . . . . ?
C32 N1 C33 C34 0.6(5) . . . . ?
C29 N1 C33 C34 -173.8(4) . . . . ?
C18 C24 C23 C22 0.6(8) . . . . ?
C20 C22 C23 C24 -0.1(8) . . . . ?
Cu1 O8 C47 O7 6.7(7) 3_655 . . . ?
Cu1 O8 C47 C46 -172.7(3) 3_655 . . . ?
Cu2 O7 C47 O8 -6.2(6) 3_655 . . . ?
Cu2 O7 C47 C46 173.3(3) 3_655 . . . ?
C44 C45 C46 C48 -1.5(8) . . . . ?
C44 C45 C46 C47 -179.5(4) . . . . ?
O8 C47 C46 C48 5.7(7) . . . . ?
O7 C47 C46 C48 -173.9(5) . . . . ?
O8 C47 C46 C45 -176.3(4) . . . . ?
O7 C47 C46 C45 4.2(6) . . . . ?
C16 C14 C13 C10 64.0(5) . . . . ?
C15 C14 C13 C10 -52.2(5) . . . . ?
C16 C14 C13 C8 179.8(3) . . . . ?
C15 C14 C13 C8 63.5(4) . . . . ?
C54 N3 C55 O11 -171.0(4) . . . . ?
C6 N3 C55 O11 7.5(7) . . . . ?
C54 N3 C55 C9 5.0(5) . . . . ?
C6 N3 C55 C9 -176.5(3) . . . . ?
O12 C54 C8 C9 -176.9(4) . . . . ?
N3 C54 C8 C9 3.4(4) . . . . ?
O12 C54 C8 C13 -59.0(6) . . . . ?
N3 C54 C8 C13 121.3(4) . . . . ?
C10 C13 C8 C9 54.5(5) . . . . ?
C14 C13 C8 C9 -61.1(4) . . . . ?
C10 C13 C8 C54 -61.1(5) . . . . ?
C14 C13 C8 C54 -176.7(3) . . . . ?
C20 C19 C18 C24 0.7(7) . . . . ?
C20 C19 C18 N4 -178.0(4) . . . . ?
C23 C24 C18 C19 -0.9(8) . . . . ?
C23 C24 C18 N4 177.8(4) . . . . ?
C16 N4 C18 C19 -102.4(5) . . . . ?
C17 N4 C18 C19 69.1(5) . . . . ?
C16 N4 C18 C24 78.9(6) . . . . ?
C17 N4 C18 C24 -109.6(5) . . . . ?
C28 C26 C27 C31 0.0(8) . . . . ?
C25 C26 C27 C31 -175.6(5) . . . . ?
O3 C33 C34 C35 -178.2(5) . . . . ?
N1 C33 C34 C35 -2.4(5) . . . . ?
O3 C33 C34 C39 -60.2(6) . . . . ?
N1 C33 C34 C39 115.6(4) . . . . ?
C38 C39 C34 C33 -62.8(5) . . . . ?
C40 C39 C34 C33 -179.3(4) . . . . ?
C38 C39 C34 C35 52.4(5) . . . . ?
C40 C39 C34 C35 -64.1(4) . . . . ?
C7 C2 C3 C4 0.3(8) . . . . ?
C1 C2 C3 C4 -177.6(5) . . . . ?
C46 C45 C44 C50 1.3(8) . . . . ?
C46 C45 C44 N2 178.2(4) . . . . ?
C42 N2 C44 C50 -103.8(7) . . . . ?
C43 N2 C44 C50 75.8(7) . . . . ?
C42 N2 C44 C45 79.3(6) . . . . ?
C43 N2 C44 C45 -101.1(6) . . . . ?
C7 C6 C5 C4 -1.0(8) . . . . ?
N3 C6 C5 C4 178.3(5) . . . . ?
C40 C39 C38 C37 57.5(6) . . . . ?
C34 C39 C38 C37 -58.8(6) . . . . ?
C17 N4 C16 O14 -179.0(5) . . . . ?
C18 N4 C16 O14 -6.8(8) . . . . ?
C17 N4 C16 C14 0.5(5) . . . . ?
C18 N4 C16 C14 172.7(4) . . . . ?
C15 C14 C16 O14 179.5(6) . . . . ?
C13 C14 C16 O14 62.3(7) . . . . ?
C15 C14 C16 N4 0.0(5) . . . . ?
C13 C14 C16 N4 -117.2(4) . . . . ?
C2 C3 C4 C5 -2.1(10) . . . . ?
C6 C5 C4 C3 2.4(9) . . . . ?
C15 C12 C11 C10 -58.0(5) . . . . ?
C9 C12 C11 C10 58.5(5) . . . . ?
C45 C46 C48 C49 -1.8(10) . . . . ?
C47 C46 C48 C49 176.3(6) . . . . ?
C38 C39 C40 C43 60.3(5) . . . . ?
C34 C39 C40 C43 177.0(4) . . . . ?
C38 C39 C40 C41 -55.6(5) . . . . ?
C34 C39 C40 C41 61.1(4) . . . . ?
C43 N2 C42 O5 176.7(6) . . . . ?
C44 N2 C42 O5 -3.6(8) . . . . ?
C43 N2 C42 C41 0.1(6) . . . . ?
C44 N2 C42 C41 179.7(4) . . . . ?
C43 C40 C41 C42 -1.2(5) . . . . ?
C39 C40 C41 C42 121.3(4) . . . . ?
C43 C40 C41 C36 -120.3(4) . . . . ?
C39 C40 C41 C36 2.2(5) . . . . ?
O5 C42 C41 C40 -175.6(6) . . . . ?
N2 C42 C41 C40 0.8(5) . . . . ?
O5 C42 C41 C36 -56.4(8) . . . . ?
N2 C42 C41 C36 120.0(5) . . . . ?
C37 C36 C41 C40 53.2(5) . . . . ?
C35 C36 C41 C40 -62.3(5) . . . . ?
C37 C36 C41 C42 -64.3(5) . . . . ?
C35 C36 C41 C42 -179.7(4) . . . . ?
C42 N2 C43 O6 -178.6(5) . . . . ?
C44 N2 C43 O6 1.8(8) . . . . ?
C42 N2 C43 C40 -0.9(6) . . . . ?
C44 N2 C43 C40 179.5(4) . . . . ?
C41 C40 C43 O6 178.9(6) . . . . ?
C39 C40 C43 O6 59.7(7) . . . . ?
C41 C40 C43 N2 1.3(5) . . . . ?
C39 C40 C43 N2 -117.8(4) . . . . ?
O11 C55 C9 C8 173.4(5) . . . . ?
N3 C55 C9 C8 -2.4(5) . . . . ?
O11 C55 C9 C12 55.1(6) . . . . ?
N3 C55 C9 C12 -120.7(4) . . . . ?
C54 C8 C9 C55 -0.6(4) . . . . ?
C13 C8 C9 C55 -120.2(4) . . . . ?
C54 C8 C9 C12 119.5(4) . . . . ?
C13 C8 C9 C12 -0.1(5) . . . . ?
C11 C12 C9 C55 60.9(5) . . . . ?
C15 C12 C9 C55 177.5(3) . . . . ?
C11 C12 C9 C8 -54.7(5) . . . . ?
C15 C12 C9 C8 62.0(4) . . . . ?
C39 C38 C37 C36 1.3(6) . . . . ?
C41 C36 C37 C38 -57.3(6) . . . . ?
C35 C36 C37 C38 57.5(6) . . . . ?
C12 C11 C10 C13 -0.7(5) . . . . ?
C8 C13 C10 C11 -57.4(5) . . . . ?
C14 C13 C10 C11 56.7(5) . . . . ?
C45 C44 C50 C49 2.2(11) . . . . ?
N2 C44 C50 C49 -174.8(6) . . . . ?
C33 N1 C32 O4 -174.5(5) . . . . ?
C29 N1 C32 O4 -0.1(7) . . . . ?
C33 N1 C32 C35 1.6(5) . . . . ?
C29 N1 C32 C35 176.0(4) . . . . ?
O4 C32 C35 C34 173.0(5) . . . . ?
N1 C32 C35 C34 -2.9(5) . . . . ?
O4 C32 C35 C36 54.8(7) . . . . ?
N1 C32 C35 C36 -121.1(4) . . . . ?
C33 C34 C35 C32 3.1(5) . . . . ?
C39 C34 C35 C32 -116.8(4) . . . . ?
C33 C34 C35 C36 122.8(4) . . . . ?
C39 C34 C35 C36 2.8(5) . . . . ?
C37 C36 C35 C32 58.7(5) . . . . ?
C41 C36 C35 C32 174.4(4) . . . . ?
C37 C36 C35 C34 -57.1(5) . . . . ?
C41 C36 C35 C34 58.5(5) . . . . ?
C26 C27 C31 C30 -2.4(9) . . . . ?
C44 C50 C49 C48 -5.6(13) . . . . ?
C46 C48 C49 C50 5.3(13) . . . . ?
C27 C31 C30 C29 2.4(9) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
N1 C29 C30 C31 178.7(5) . . . . ?
C53 N5 C56 O18 177.4(6) . . . . ?
C52 N5 C56 O18 -6.6(10) . . . . ?
C53 N5 C56 C51 -0.9(12) . . . . ?
C52 N5 C56 C51 175.1(6) . . . . ?
Cu1 O18 C56 N5 105.2(7) . . . . ?
Cu1 O18 C56 C51 -76.5(6) . . . . ?
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 0.452 0.023 0.070 4344.0 -38.3
