#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117236.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_7117236
loop_
_publ_author_name
'Wen-Yang Gao'
'Tony Pham'
'Katherine A. Forrest'
'Brian Space'
'Lukasz Wojtas'
'Yu-Sheng Chen'
'Shengqian Ma'
_publ_section_title
;
 The local electric field favours more than exposed nitrogen atoms on CO2
 capture: a case study on the rht-type MOF platform
;
_journal_name_full               Chem.Commun.
_journal_page_first              9636
_journal_paper_doi               10.1039/C5cc02573G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C33 H15 Cu6 N6 O19'
_chemical_formula_weight         1180.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cczz0vs
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-01-30 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   44.588(3)
_cell_length_b                   44.588(3)
_cell_length_c                   44.588(3)
_cell_measurement_temperature    100(2)
_cell_volume                     88645(10)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            136927
_diffrn_reflns_theta_full        15.99
_diffrn_reflns_theta_max         15.99
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             18592
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0674
_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)+(0.1489P)²+155.2668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                4481
_reflns_number_total             5260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02573g2.cif
_cod_data_source_block           y898_1_0m_sq1
_cod_original_cell_volume        88647(12)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7117236
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.332247(9) 0.0000 0.167753(9) 0.0192(2) Uani 1 4 d S . .
Cu2 Cu 0.374137(9) 0.0000 0.125863(9) 0.0206(2) Uani 1 4 d S . .
O5 O 0.29855(7) 0.0000 0.20145(7) 0.0503(13) Uani 1 4 d S . .
O7 O 0.35738(5) -0.03082(5) 0.18628(5) 0.0372(5) Uani 1 1 d . . .
C6 C 0.42107(7) -0.07893(7) 0.17641(9) 0.0320(9) Uani 1 2 d S A .
H6 H 0.4279 -0.0721 0.1574 0.038 Uiso 1 2 calc SR . .
C7 C 0.39709(7) -0.06481(7) 0.19025(7) 0.0353(7) Uani 1 1 d . . .
C11 C 0.38087(7) -0.04026(6) 0.17460(7) 0.0287(6) Uani 1 1 d . A .
Cu3A Cu 0.33901(8) -0.10843(9) 0.33901(8) 0.1075(14) Uani 0.637(8) 2 d SPU A 1
C8B C 0.3962(4) -0.1038(4) 0.2269(5) 0.047(5) Uani 0.363(8) 2 d SPU A 2
C9B C 0.3833(3) -0.0780(3) 0.2143(3) 0.023(2) Uani 0.363(8) 1 d PU A 2
H9B H 0.3653 -0.0699 0.2223 0.027 Uiso 0.363(8) 1 calc PR A 2
C12A C 0.3946(2) -0.1054(2) 0.2653(3) 0.051(3) Uani 0.637(8) 2 d SPU A 1
C15A C 0.37178(19) -0.0941(2) 0.2821(2) 0.063(2) Uani 0.637(8) 1 d PU A 1
H15A H 0.3595 -0.0777 0.2765 0.076 Uiso 0.637(8) 1 calc PR A 1
N20A N 0.36915(18) -0.10960(19) 0.30802(18) 0.074(3) Uani 0.637(8) 1 d PU A 1
O1 O 0.3277(2) -0.0632(3) 0.3277(2) 0.116(4) Uani 0.637(8) 2 d SPU A 1
O8 O 0.3582(3) -0.1418(3) 0.3582(3) 0.100(4) Uani 0.637(8) 6 d SPU A 1
Cu3B Cu 0.32430(19) -0.1256(2) 0.32430(19) 0.137(3) Uani 0.363(8) 2 d SPU A 2
C12B C 0.3855(3) -0.1145(3) 0.2559(4) 0.044(4) Uani 0.363(8) 2 d SPDU A 2
C15B C 0.3605(3) -0.1067(3) 0.2724(3) 0.059(4) Uani 0.363(8) 1 d PDU A 2
H15B H 0.3471 -0.0911 0.2667 0.070 Uiso 0.363(8) 1 calc PR A 2
N20B N 0.3572(3) -0.1228(3) 0.2962(3) 0.063(3) Uani 0.363(8) 1 d PDU A 2
O3 O 0.39242(5) -0.03080(5) 0.15070(5) 0.0370(5) Uani 1 1 d . . .
O2 O 0.40798(9) 0.0072(3) 0.09202(9) 0.057(5) Uani 0.50 2 d SP . .
O6 O 0.3070(4) -0.0845(4) 0.3070(4) 0.103(5) Uani 0.363(8) 2 d SPU . .
O10 O 0.3346(4) -0.1654(4) 0.3346(4) 0.065(5) Uani 0.363(8) 6 d SPU . .
C8A C 0.4034(2) -0.0966(2) 0.2343(2) 0.038(2) Uani 0.637(8) 2 d SPU A 1
C9A C 0.38994(18) -0.0731(2) 0.2208(2) 0.0369(19) Uani 0.637(8) 1 d PU A 1
H9A H 0.3755 -0.0618 0.2316 0.044 Uiso 0.637(8) 1 calc PR A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2468 0.4709 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201309778 2014
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
O7 Cu1 O7 167.77(12) 105 167
O7 Cu1 O7 89.24(16) 105 .
O7 Cu1 O7 89.46(16) 167 .
O7 Cu1 O7 89.46(16) 105 72
O7 Cu1 O7 89.24(16) 167 72
O7 Cu1 O7 167.77(12) . 72
O7 Cu1 O5 96.11(6) 105 .
O7 Cu1 O5 96.11(6) 167 .
O7 Cu1 O5 96.11(6) . .
O7 Cu1 O5 96.11(6) 72 .
O7 Cu1 Cu2 83.89(6) 105 .
O7 Cu1 Cu2 83.89(6) 167 .
O7 Cu1 Cu2 83.89(6) . .
O7 Cu1 Cu2 83.89(6) 72 .
O5 Cu1 Cu2 180.00(11) . .
O3 Cu2 O3 89.93(15) 105 .
O3 Cu2 O3 167.78(12) 105 167
O3 Cu2 O3 88.77(15) . 167
O3 Cu2 O3 88.77(15) 105 72
O3 Cu2 O3 167.78(12) . 72
O3 Cu2 O3 89.93(15) 167 72
O3 Cu2 O2 102.1(3) 105 105
O3 Cu2 O2 90.0(3) . 105
O3 Cu2 O2 90.0(3) 167 105
O3 Cu2 O2 102.1(3) 72 105
O3 Cu2 O2 90.0(3) 105 .
O3 Cu2 O2 102.1(3) . .
O3 Cu2 O2 102.1(3) 167 .
O3 Cu2 O2 90.0(3) 72 .
O2 Cu2 O2 17.1(7) 105 .
O3 Cu2 Cu1 83.89(6) 105 .
O3 Cu2 Cu1 83.89(6) . .
O3 Cu2 Cu1 83.89(6) 167 .
O3 Cu2 Cu1 83.89(6) 72 .
O2 Cu2 Cu1 171.5(4) 105 .
O2 Cu2 Cu1 171.5(4) . .
C11 O7 Cu1 122.93(19) . .
C7 C6 C7 120.2(4) 188_545 .
C7 C6 H6 119.9 188_545 .
C7 C6 H6 119.9 . .
C9B C7 C6 120.0(5) . .
C6 C7 C9A 118.2(4) . .
C9B C7 C11 117.8(5) . .
C6 C7 C11 120.0(3) . .
C9A C7 C11 121.5(4) . .
O7 C11 O3 125.9(3) . .
O7 C11 C7 117.6(2) . .
O3 C11 C7 116.5(2) . .
O8 Cu3A N20A 89.31(19) . 120
O8 Cu3A N20A 89.31(19) . .
N20A Cu3A N20A 176.5(6) 120 .
O8 Cu3A O1 160.3(8) . .
N20A Cu3A O1 91.2(2) 120 .
N20A Cu3A O1 91.2(2) . .
O8 Cu3A O6 157.1(9) . .
N20A Cu3A O6 90.0(2) 120 .
N20A Cu3A O6 90.0(2) . .
O1 Cu3A O6 42.6(6) . .
C9B C8B C9B 120.8(19) 188_545 .
C9B C8B C12B 119.2(10) 188_545 .
C9B C8B C12B 119.2(10) . .
C7 C9B C8B 118.8(12) . .
C7 C9B H9B 120.6 . .
C8B C9B H9B 120.6 . .
C15A C12A C15A 104.4(9) 188_545 .
C15A C12A C8A 127.7(5) 188_545 .
C15A C12A C8A 127.7(5) . .
N20A C15A C12A 110.3(6) . .
N20A C15A H15A 124.8 . .
C12A C15A H15A 124.8 . .
N20A N20A C15A 107.5(4) 188_545 .
N20A N20A Cu3A 120.79(19) 188_545 .
C15A N20A Cu3A 131.2(5) . .
O6 O1 Cu3A 73.5(8) . .
Cu3A O8 Cu3A 119.53(16) 84_545 35_545
Cu3A O8 Cu3A 119.53(16) 84_545 .
Cu3A O8 Cu3A 119.53(16) 35_545 .
O10 Cu3B N20B 91.9(3) . 120
O10 Cu3B N20B 91.9(3) . .
N20B Cu3B N20B 168.3(10) 120 .
O10 Cu3B O6 169.4(13) . .
N20B Cu3B O6 89.1(3) 120 .
N20B Cu3B O6 89.1(3) . .
C15B C12B C15B 97.2(14) 188_545 .
C15B C12B C8B 130.8(8) 188_545 .
C15B C12B C8B 130.8(8) . .
N20B C15B C12B 112.9(11) . .
N20B C15B H15B 123.5 . .
C12B C15B H15B 123.5 . .
N20B N20B C15B 108.2(7) 188_545 .
N20B N20B Cu3B 119.4(3) 188_545 .
C15B N20B Cu3B 131.0(9) . .
C11 O3 Cu2 123.28(19) . .
O2 O2 Cu2 81.5(4) 105 .
O1 O6 Cu3B 95.3(10) . .
O1 O6 Cu3A 63.9(8) . .
Cu3B O10 Cu3B 113.4(7) 35_545 84_545
Cu3B O10 Cu3B 113.4(7) 35_545 .
Cu3B O10 Cu3B 113.4(7) 84_545 .
C9A C8A C9A 119.5(11) 188_545 .
C9A C8A C12A 120.1(5) 188_545 .
C9A C8A C12A 120.1(5) . .
C8A C9A C7 121.4(8) . .
C8A C9A H9A 119.3 . .
C7 C9A H9A 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.956(2) 105
Cu1 O7 1.956(2) 167
Cu1 O7 1.956(2) .
Cu1 O7 1.956(2) 72
Cu1 O5 2.125(4) .
Cu1 Cu2 2.6415(8) .
Cu2 O3 1.944(2) 105
Cu2 O3 1.944(2) .
Cu2 O3 1.9437(19) 167
Cu2 O3 1.944(2) 72
Cu2 O2 2.158(6) 105
Cu2 O2 2.158(6) .
O7 C11 1.243(3) .
C6 C7 1.386(3) 188_545
C6 C7 1.386(3) .
C6 H6 0.9500 .
C7 C9B 1.370(13) .
C7 C9A 1.448(9) .
C7 C11 1.486(4) .
C11 O3 1.256(3) .
Cu3A O8 1.918(2) .
Cu3A N20A 1.928(6) 120
Cu3A N20A 1.928(6) .
Cu3A O1 2.137(10) .
Cu3A O6 2.281(18) .
C8B C9B 1.403(16) 188_545
C8B C9B 1.403(16) .
C8B C12B 1.46(3) .
C9B H9B 0.9500 .
C12A C15A 1.361(9) 188_545
C12A C15A 1.361(9) .
C12A C8A 1.488(14) .
C15A N20A 1.350(9) .
C15A H15A 0.9500 .
N20A N20A 1.340(13) 188_545
O1 O6 1.61(2) .
O8 Cu3A 1.918(2) 84_545
O8 Cu3A 1.918(2) 35_545
Cu3B O10 1.890(9) .
Cu3B N20B 1.935(10) 120
Cu3B N20B 1.935(10) .
Cu3B O6 2.131(17) .
C12B C15B 1.377(16) 188_545
C12B C15B 1.377(16) .
C15B N20B 1.290(15) .
C15B H15B 0.9500 .
N20B N20B 1.26(2) 188_545
O2 O2 0.64(3) 105
O10 Cu3B 1.890(9) 35_545
O10 Cu3B 1.890(9) 84_545
C8A C9A 1.349(11) 188_545
C8A C9A 1.349(11) .
C9A H9A 0.9500 .
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
_platon_squeeze_void_content
1 -0.005 -0.013 -0.006 61143 33973 ' '
