#------------------------------------------------------------------------------
#$Date: 2019-11-25 10:01:28 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/00/4130050.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_4130050
loop_
_publ_author_name
'Li, Pei-Zhou'
'Wang, Xiao-Jun'
'Liu, Jia'
'Lim, Jie Sheng'
'Zou, Ruqiang'
'Zhao, Yanli'
_publ_section_title
;
 A Triazole-Containing Metal-Organic Framework as a Highly Effective and
 Substrate Size-Dependent Catalyst for CO2 Conversion.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2142
_journal_page_last               2145
_journal_paper_doi               10.1021/jacs.5b13335
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C65 H38 Cu4 N12 O20'
_chemical_formula_weight         1561.23
_space_group_IT_number           21
_space_group_name_Hall           'C 2 2'
_space_group_name_H-M_alt        'C 2 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C 2 2 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                   46.0575(6)
_cell_length_b                   20.9442(3)
_cell_length_c                   14.1001(3)
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.41
_cell_measurement_theta_min      4.06
_cell_volume                     13601.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18622
_diffrn_reflns_theta_full        73.24
_diffrn_reflns_theta_max         73.24
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.056
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.762
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.121
_platon_squeeze_details
;
 The unit cell contains DMF molecules, which have been treated as a 
 diffuse contribution to the overall scattering without specific atom 
 positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.28(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         11399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0406P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                9371
_reflns_number_total             11399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b13335_si_002.cif
_cod_data_source_block           CuT41
_cod_original_sg_symbol_H-M      C222
_cod_database_code               4130050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.195124(7) 0.0000 0.0000 0.04597(9) Uani 1 2 d S
Cu2 Cu 0.137553(7) 0.0000 0.0000 0.04551(9) Uani 1 2 d S
Cu3 Cu 0.258461(5) 0.189463(11) 0.49657(4) 0.04461(7) Uani 1 1 d .
O1 O 0.19061(5) 0.06703(11) 0.09637(16) 0.0603(6) Uani 1 1 d .
O2 O 0.14191(5) 0.06296(12) 0.09982(17) 0.0668(6) Uani 1 1 d .
O3 O 0.22871(4) 0.17955(12) 0.39562(17) 0.0644(6) Uani 1 1 d .
O4 O 0.21337(5) 0.28020(12) 0.40255(18) 0.0622(6) Uani 1 1 d .
O5 O 0.19034(5) 0.06561(11) -0.10114(17) 0.0613(6) Uani 1 1 d .
O6 O 0.14211(5) 0.06975(11) -0.09233(19) 0.0685(6) Uani 1 1 d .
O7 O 0.22839(4) 0.17609(11) -0.40694(16) 0.0600(6) Uani 1 1 d .
O8 O 0.21538(5) 0.27936(12) -0.40447(18) 0.0653(6) Uani 1 1 d .
O9 O 0.24140(5) 0.0000 0.0000 0.1299(12) Uani 1 2 d S
H9 H 0.2473 -0.0266 -0.0380 0.195 Uiso 0.50 1 calc PR
O10 O 0.09111(4) 0.0000 0.0000 0.1155(11) Uani 1 2 d S
H10 H 0.0852 0.0252 0.0401 0.173 Uiso 0.50 1 calc PR
H11A H 0.2931 0.0860 0.4810 0.173 Uiso 1 1 d R
H11B H 0.2621 0.0610 0.5100 0.173 Uiso 1 1 d R
O11 O 0.27401(5) 0.09345(8) 0.4941(3) 0.1028(7) Uani 1 1 d .
N3 N 0.07085(7) 0.29779(19) 0.2143(2) 0.1208(14) Uani 1 1 d .
N2 N 0.09311(7) 0.2631(2) 0.1887(3) 0.1276(16) Uani 1 1 d .
N1 N 0.11240(6) 0.26577(18) 0.2578(3) 0.0942(11) Uani 1 1 d .
C1 C 0.16677(7) 0.08601(15) 0.1236(2) 0.0559(8) Uani 1 1 d .
C8 C 0.21192(6) 0.22402(16) 0.3730(2) 0.0533(8) Uani 1 1 d .
C2 C 0.16555(7) 0.14021(16) 0.1918(2) 0.0585(8) Uani 1 1 d .
C4 C 0.18740(7) 0.20898(15) 0.3089(2) 0.0569(8) Uani 1 1 d .
C18 C 0.16570(7) 0.08736(15) -0.1233(2) 0.0529(7) Uani 1 1 d .
C19 C 0.16574(7) 0.14418(16) -0.1891(2) 0.0587(8) Uani 1 1 d .
C24 C 0.18909(7) 0.15547(16) -0.2526(2) 0.0585(8) Uani 1 1 d .
H24 H 0.2048 0.1276 -0.2540 0.070 Uiso 1 1 calc R
C23 C 0.18860(7) 0.20665(17) -0.3112(3) 0.0610(9) Uani 1 1 d .
C5 C 0.16266(7) 0.24491(18) 0.3129(3) 0.0685(9) Uani 1 1 d .
H5 H 0.1616 0.2801 0.3530 0.082 Uiso 1 1 calc R
C3 C 0.18851(7) 0.15495(16) 0.2480(2) 0.0567(8) Uani 1 1 d .
H3 H 0.2051 0.1295 0.2467 0.068 Uiso 1 1 calc R
C25 C 0.21294(6) 0.22190(18) -0.3800(2) 0.0530(8) Uani 1 1 d .
C22 C 0.16536(8) 0.25109(19) -0.3072(3) 0.0714(9) Uani 1 1 d .
H22 H 0.1657 0.2880 -0.3438 0.086 Uiso 1 1 calc R
C20 C 0.14249(7) 0.18455(18) -0.1892(3) 0.0691(9) Uani 1 1 d .
H20 H 0.1266 0.1765 -0.1501 0.083 Uiso 1 1 calc R
C21 C 0.14264(8) 0.23842(19) -0.2486(3) 0.0770(11) Uani 1 1 d .
N4 N 0.11951(7) 0.28306(18) -0.2466(3) 0.1035(13) Uani 1 1 d .
C26 C 0.10232(7) 0.29937(17) -0.1729(3) 0.0798(10) Uani 1 1 d .
H26 H 0.1018 0.2804 -0.1133 0.096 Uiso 1 1 calc R
C27 C 0.08568(6) 0.35014(16) -0.2046(2) 0.0757(8) Uani 1 1 d .
N5 N 0.11492(10) 0.3239(2) -0.3195(3) 0.146(2) Uani 1 1 d .
C6 C 0.13884(7) 0.22832(19) 0.2559(3) 0.0740(10) Uani 1 1 d .
C7 C 0.13964(7) 0.17595(18) 0.1972(3) 0.0691(9) Uani 1 1 d .
H7 H 0.1234 0.1643 0.1618 0.083 Uiso 1 1 calc R
C9 C 0.10289(7) 0.30195(19) 0.3296(3) 0.0826(11) Uani 1 1 d .
H9A H 0.1125 0.3116 0.3858 0.099 Uiso 1 1 calc R
C10 C 0.07597(6) 0.32160(16) 0.3022(2) 0.0761(8) Uani 1 1 d .
N6 N 0.09383(8) 0.36235(17) -0.2960(2) 0.1147(13) Uani 1 1 d .
C11 C 0.05614(5) 0.36595(14) 0.3509(2) 0.0647(6) Uani 1 1 d .
C16 C 0.03003(6) 0.38689(12) 0.30895(19) 0.0622(6) Uani 1 1 d .
H16 H 0.0246 0.3713 0.2498 0.075 Uiso 1 1 calc R
C15 C 0.01250(5) 0.43023(11) 0.35480(17) 0.0528(5) Uani 1 1 d .
H15 H -0.0045 0.4438 0.3252 0.063 Uiso 1 1 calc R
C14 C 0.01919(4) 0.45409(12) 0.44269(15) 0.0506(5) Uani 1 1 d .
C13 C 0.04429(5) 0.42929(16) 0.4883(3) 0.0897(11) Uani 1 1 d .
H13 H 0.0490 0.4423 0.5495 0.108 Uiso 1 1 calc R
C17 C 0.0000 0.5000 0.5000 0.0471(7) Uani 1 4 d S
C12 C 0.06190(6) 0.3854(2) 0.4410(2) 0.0918(11) Uani 1 1 d .
H12 H 0.0781 0.3689 0.4721 0.110 Uiso 1 1 calc R
C28 C 0.06297(6) 0.38649(14) -0.1547(2) 0.0666(7) Uani 1 1 d .
C29 C 0.05343(7) 0.36787(16) -0.0680(2) 0.0911(11) Uani 1 1 d .
H29 H 0.0608 0.3308 -0.0408 0.109 Uiso 1 1 calc R
C30 C 0.03278(7) 0.40356(13) -0.0191(3) 0.0881(12) Uani 1 1 d .
H30 H 0.0268 0.3905 0.0409 0.106 Uiso 1 1 calc R
C31 C 0.02096(5) 0.45829(11) -0.05874(15) 0.0507(5) Uani 1 1 d .
C33 C 0.05266(5) 0.44319(15) -0.1922(2) 0.0677(7) Uani 1 1 d .
H33 H 0.0597 0.4578 -0.2500 0.081 Uiso 1 1 calc R
C34 C 0.0000 0.5000 0.0000 0.0436(7) Uani 1 4 d S
C32 C 0.03222(4) 0.47779(13) -0.14489(16) 0.0606(6) Uani 1 1 d .
H32 H 0.0256 0.5158 -0.1714 0.073 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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Cu1 O1 167.85(13) . 3
O1 Cu1 O5 89.20(6) . 3
O1 Cu1 O5 89.45(6) 3 3
O1 Cu1 O5 89.45(6) . .
O1 Cu1 O5 89.20(6) 3 .
O5 Cu1 O5 167.31(12) 3 .
O1 Cu1 O9 96.08(6) . .
O1 Cu1 O9 96.08(6) 3 .
O5 Cu1 O9 96.34(6) 3 .
O5 Cu1 O9 96.34(6) . .
O1 Cu1 Cu2 83.92(6) . .
O1 Cu1 Cu2 83.92(6) 3 .
O5 Cu1 Cu2 83.66(6) 3 .
O5 Cu1 Cu2 83.66(6) . .
O9 Cu1 Cu2 180.0 . .
O2 Cu2 O2 168.12(12) . 3
O2 Cu2 O6 90.78(8) . 3
O2 Cu2 O6 87.96(8) 3 3
O2 Cu2 O6 87.96(8) . .
O2 Cu2 O6 90.78(8) 3 .
O6 Cu2 O6 167.76(13) 3 .
O2 Cu2 O10 95.94(6) . .
O2 Cu2 O10 95.94(6) 3 .
O6 Cu2 O10 96.12(7) 3 .
O6 Cu2 O10 96.12(7) . .
O2 Cu2 Cu1 84.06(6) . .
O2 Cu2 Cu1 84.06(6) 3 .
O6 Cu2 Cu1 83.88(7) 3 .
O6 Cu2 Cu1 83.88(7) . .
O10 Cu2 Cu1 180.0 . .
O8 Cu3 O4 88.08(7) 6_556 6
O8 Cu3 O7 89.30(11) 6_556 1_556
O4 Cu3 O7 169.25(10) 6 1_556
O8 Cu3 O3 166.16(10) 6_556 .
O4 Cu3 O3 90.34(11) 6 .
O7 Cu3 O3 89.71(7) 1_556 .
O8 Cu3 O11 96.87(12) 6_556 .
O4 Cu3 O11 94.15(11) 6 .
O7 Cu3 O11 96.52(11) 1_556 .
O3 Cu3 O11 96.96(12) . .
O8 Cu3 Cu3 82.06(7) 6_556 6
O4 Cu3 Cu3 83.38(7) 6 6
O7 Cu3 Cu3 85.93(7) 1_556 6
O3 Cu3 Cu3 84.10(7) . 6
O11 Cu3 Cu3 177.32(7) . 6
C1 O1 Cu1 122.8(2) . .
C1 O2 Cu2 122.4(2) . .
C8 O3 Cu3 122.1(2) . .
C8 O4 Cu3 124.5(2) . 6
C18 O5 Cu1 121.7(2) . .
C18 O6 Cu2 123.6(2) . .
C25 O7 Cu3 120.1(2) . 1_554
C25 O8 Cu3 124.8(2) . 6_554
Cu1 O9 H9 109.5 . .
Cu2 O10 H10 109.5 . .
Cu3 O11 H11A 119.2 . .
Cu3 O11 H11B 120.2 . .
H11A O11 H11B 120.5 . .
N2 N3 C10 108.7(3) . .
N3 N2 N1 107.5(3) . .
N2 N1 C9 111.2(3) . .
N2 N1 C6 122.0(3) . .
C9 N1 C6 126.5(3) . .
O1 C1 O2 126.3(3) . .
O1 C1 C2 118.8(3) . .
O2 C1 C2 114.9(3) . .
O4 C8 O3 125.6(3) . .
O4 C8 C4 116.4(3) . .
O3 C8 C4 117.9(3) . .
C3 C2 C7 120.5(3) . .
C3 C2 C1 121.4(3) . .
C7 C2 C1 118.1(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 C8 119.6(3) . .
C3 C4 C8 120.7(3) . .
O6 C18 O5 126.8(3) . .
O6 C18 C19 117.2(3) . .
O5 C18 C19 115.8(3) . .
C20 C19 C24 119.4(3) . .
C20 C19 C18 119.2(3) . .
C24 C19 C18 121.4(3) . .
C23 C24 C19 120.3(3) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.8 . .
C24 C23 C22 120.5(3) . .
C24 C23 C25 123.0(3) . .
C22 C23 C25 116.4(3) . .
C4 C5 C6 119.4(3) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C2 C3 C4 120.4(3) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
O7 C25 O8 126.8(3) . .
O7 C25 C23 116.9(3) . .
O8 C25 C23 116.3(3) . .
C21 C22 C23 118.5(3) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
C19 C20 C21 119.6(3) . .
C19 C20 H20 120.2 . .
C21 C20 H20 120.2 . .
C22 C21 C20 121.5(3) . .
C22 C21 N4 117.5(3) . .
C20 C21 N4 120.9(3) . .
C26 N4 N5 109.4(3) . .
C26 N4 C21 128.5(3) . .
N5 N4 C21 121.3(3) . .
N4 C26 C27 105.7(3) . .
N4 C26 H26 127.1 . .
C27 C26 H26 127.2 . .
N6 C27 C26 107.2(3) . .
N6 C27 C28 123.3(3) . .
C26 C27 C28 129.5(3) . .
N6 N5 N4 108.3(3) . .
C7 C6 C5 121.4(3) . .
C7 C6 N1 117.7(3) . .
C5 C6 N1 120.8(3) . .
C6 C7 C2 118.6(3) . .
C6 C7 H7 120.7 . .
C2 C7 H7 120.7 . .
N1 C9 C10 104.8(3) . .
N1 C9 H9A 127.6 . .
C10 C9 H9A 127.6 . .
N3 C10 C9 107.8(3) . .
N3 C10 C11 123.4(3) . .
C9 C10 C11 128.6(3) . .
N5 N6 C27 109.2(3) . .
C12 C11 C16 117.7(2) . .
C12 C11 C10 120.2(2) . .
C16 C11 C10 122.0(3) . .
C15 C16 C11 120.6(2) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
C14 C15 C16 122.2(2) . .
C14 C15 H15 118.9 . .
C16 C15 H15 118.9 . .
C15 C14 C13 117.3(2) . .
C15 C14 C17 125.07(17) . .
C13 C14 C17 117.3(2) . .
C12 C13 C14 119.8(3) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C14 C17 C14 109.74(16) 4_556 2_565
C14 C17 C14 116.50(16) 4_556 3_566
C14 C17 C14 102.47(18) 2_565 3_566
C14 C17 C14 102.47(18) 4_556 .
C14 C17 C14 116.50(16) 2_565 .
C14 C17 C14 109.74(16) 3_566 .
C11 C12 C13 122.0(3) . .
C11 C12 H12 119.0 . .
C13 C12 H12 119.0 . .
C29 C28 C33 118.7(3) . .
C29 C28 C27 120.8(3) . .
C33 C28 C27 120.3(3) . .
C28 C29 C30 120.9(3) . .
C28 C29 H29 119.6 . .
C30 C29 H29 119.6 . .
C31 C30 C29 120.8(3) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C32 C31 C30 116.8(2) . .
C32 C31 C34 122.62(19) . .
C30 C31 C34 119.8(2) . .
C32 C33 C28 120.5(3) . .
C32 C33 H33 119.8 . .
C28 C33 H33 119.8 . .
C31 C34 C31 102.53(16) 3_565 .
C31 C34 C31 115.08(16) 3_565 4
C31 C34 C31 111.05(17) . 4
C31 C34 C31 111.05(17) 3_565 2_565
C31 C34 C31 115.08(16) . 2_565
C31 C34 C31 102.53(16) 4 2_565
C33 C32 C31 122.1(2) . .
C33 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.965(2) .
Cu1 O1 1.965(2) 3
Cu1 O5 1.993(2) 3
Cu1 O5 1.993(2) .
Cu1 O9 2.131(2) .
Cu1 Cu2 2.6516(4) .
Cu2 O2 1.939(2) .
Cu2 O2 1.939(2) 3
Cu2 O6 1.968(2) 3
Cu2 O6 1.968(2) .
Cu2 O10 2.139(2) .
Cu3 O8 1.956(2) 6_556
Cu3 O4 1.961(2) 6
Cu3 O7 1.961(2) 1_556
Cu3 O3 1.987(2) .
Cu3 O11 2.1349(16) .
Cu3 Cu3 2.6529(5) 6
O1 C1 1.229(4) .
O2 C1 1.287(4) .
O3 C8 1.252(4) .
O4 C8 1.250(4) .
O4 Cu3 1.961(2) 6
O5 C18 1.262(4) .
O6 C18 1.228(4) .
O7 C25 1.253(4) .
O7 Cu3 1.961(2) 1_554
O8 C25 1.257(4) .
O8 Cu3 1.956(2) 6_554
O9 H9 0.8200 .
O10 H10 0.8200 .
O11 H11A 0.9138 .
O11 H11B 0.9004 .
N3 N2 1.307(4) .
N3 C10 1.357(4) .
N2 N1 1.320(4) .
N1 C9 1.338(4) .
N1 C6 1.449(4) .
C1 C2 1.489(4) .
C8 C4 1.480(4) .
C2 C3 1.357(4) .
C2 C7 1.411(5) .
C4 C5 1.367(5) .
C4 C3 1.421(4) .
C18 C19 1.509(4) .
C19 C20 1.365(5) .
C19 C24 1.419(4) .
C24 C23 1.353(4) .
C24 H24 0.9300 .
C23 C22 1.420(5) .
C23 C25 1.517(4) .
C5 C6 1.404(5) .
C5 H5 0.9300 .
C3 H3 0.9300 .
C22 C21 1.359(5) .
C22 H22 0.9300 .
C20 C21 1.406(5) .
C20 H20 0.9300 .
C21 N4 1.418(4) .
N4 C26 1.350(4) .
N4 N5 1.354(5) .
C26 C27 1.385(4) .
C26 H26 0.9300 .
C27 N6 1.366(4) .
C27 C28 1.473(4) .
N5 N6 1.304(4) .
C6 C7 1.374(5) .
C7 H7 0.9300 .
C9 C10 1.362(4) .
C9 H9A 0.9300 .
C10 C11 1.472(4) .
C11 C12 1.361(4) .
C11 C16 1.410(4) .
C16 C15 1.376(3) .
C16 H16 0.9300 .
C15 C14 1.371(3) .
C15 H15 0.9300 .
C14 C13 1.422(3) .
C14 C17 1.536(2) .
C13 C12 1.396(4) .
C13 H13 0.9300 .
C17 C14 1.536(2) 4_556
C17 C14 1.536(2) 2_565
C17 C14 1.536(2) 3_566
C12 H12 0.9300 .
C28 C29 1.357(4) .
C28 C33 1.384(4) .
C29 C30 1.392(4) .
C29 H29 0.9300 .
C30 C31 1.387(3) .
C30 H30 0.9300 .
C31 C32 1.383(3) .
C31 C34 1.543(2) .
C33 C32 1.362(3) .
C33 H33 0.9300 .
C34 C31 1.543(2) 3_565
C34 C31 1.543(2) 4
C34 C31 1.543(2) 2_565
C32 H32 0.9300 .
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 -0.002 -0.007 -0.046 8590.1 1966.4
