#------------------------------------------------------------------------------
#$Date: 2023-12-08 11:50:17 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/69/4316996.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_4316996
loop_
_publ_author_name
'Albert Escuer'
'Beatriz Cordero'
'Mercè Font-Bardia'
'Teresa Calvet'
_publ_section_title
;
 Anionic Tuning of the Dimensionality in Copper Oximato Chemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9752
_journal_page_last               9754
_journal_paper_doi               10.1021/ic101636r
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H42 Cl3 Cu6 N18 O8, Cl'
_chemical_formula_sum            'C38 H42 Cl4 Cu6 N18 O8'
_chemical_formula_weight         1402.00
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-04-20T15:54:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 97.282(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.333(6)
_cell_length_b                   24.720(10)
_cell_length_c                   18.872(7)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.37
_cell_measurement_theta_min      2.86
_cell_measurement_wavelength     0.71073
_cell_volume                     6633(5)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97  (Giacovazzo et all, 1999'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1769
_diffrn_reflns_av_unetI/netI     0.1529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15152
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2808.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       0.00001(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2591
_refine_ls_number_restraints     320
_refine_ls_restrained_S_all      0.877
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1306P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                1326
_reflns_number_total             2591
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic101636r_si_002_3.cif
_cod_data_source_block           af07fu2n
_cod_database_code               4316996
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.40242(15) 0.09610(9) 0.12822(14) 0.0384(6) Uani 1 1 d U . .
Cu2 Cu 0.22585(15) 0.01803(8) 0.10679(13) 0.0384(6) Uani 1 1 d U . .
Cu3 Cu 0.19204(15) 0.14036(9) 0.11009(14) 0.0384(6) Uani 1 1 d U . .
N1 N 0.1206(10) 0.2091(6) 0.0870(8) 0.0376(15) Uani 1 1 d U . .
C2 C 0.0296(13) 0.2167(7) 0.0774(10) 0.0418(9) Uani 1 1 d U . .
H2 H -0.0113 0.1868 0.0812 0.050 Uiso 1 1 calc R . .
C3 C -0.0084(13) 0.2678(7) 0.0616(10) 0.0418(9) Uani 1 1 d U . .
H3 H -0.0747 0.2720 0.0521 0.050 Uiso 1 1 calc R . .
N4 N 0.0465(10) 0.3105(6) 0.0596(8) 0.0376(15) Uani 1 1 d U . .
C5 C 0.1399(12) 0.3020(7) 0.0693(11) 0.045(5) Uani 1 1 d U . .
H5 H 0.1801 0.3321 0.0653 0.053 Uiso 1 1 calc R . .
C6 C 0.1808(12) 0.2522(7) 0.0847(10) 0.0358(16) Uani 1 1 d U . .
C7 C 0.2781(12) 0.2409(7) 0.0928(10) 0.0358(16) Uani 1 1 d U . .
C8 C 0.3545(11) 0.2833(7) 0.0917(10) 0.0358(16) Uani 1 1 d U . .
H8A H 0.3586 0.3050 0.1354 0.054 Uiso 1 1 calc R . .
H8B H 0.3392 0.3069 0.0500 0.054 Uiso 1 1 calc R . .
H8C H 0.4149 0.2654 0.0888 0.054 Uiso 1 1 calc R . .
N9 N 0.2982(10) 0.1897(5) 0.1082(8) 0.0348(19) Uani 1 1 d U . .
O10 O 0.3878(8) 0.1741(4) 0.1193(7) 0.0418(9) Uani 1 1 d U . .
N11 N 0.5262(10) 0.0960(6) 0.0906(8) 0.0376(15) Uani 1 1 d U . .
C12 C 0.5828(12) 0.1361(7) 0.0823(10) 0.037(2) Uani 1 1 d U . .
H12 H 0.5620 0.1722 0.0878 0.044 Uiso 1 1 calc R . .
C13 C 0.6734(12) 0.1270(7) 0.0655(10) 0.037(2) Uani 1 1 d U . .
H13 H 0.7095 0.1573 0.0543 0.044 Uiso 1 1 calc R . .
N14 N 0.7121(10) 0.0780(6) 0.0642(8) 0.0376(15) Uani 1 1 d U . .
C15 C 0.6531(12) 0.0361(7) 0.0721(10) 0.041(5) Uani 1 1 d U . .
H15 H 0.6758 0.0002 0.0688 0.049 Uiso 1 1 calc R . .
C16 C 0.5611(12) 0.0440(7) 0.0848(10) 0.0358(16) Uani 1 1 d U . .
C17 C 0.4929(13) 0.0004(7) 0.0949(10) 0.0358(16) Uani 1 1 d U . .
C18 C 0.5163(12) -0.0591(6) 0.0909(10) 0.0358(16) Uani 1 1 d U . .
H18A H 0.5458 -0.0716 0.1378 0.054 Uiso 1 1 calc R . .
H18B H 0.5599 -0.0646 0.0555 0.054 Uiso 1 1 calc R . .
H18C H 0.4585 -0.0798 0.0769 0.054 Uiso 1 1 calc R . .
N19 N 0.4133(10) 0.0153(5) 0.1112(8) 0.0348(19) Uani 1 1 d U . .
O20 O 0.3446(8) -0.0182(5) 0.1170(7) 0.0418(9) Uani 1 1 d U . .
N21 N 0.1531(10) -0.0504(6) 0.0882(8) 0.0376(15) Uani 1 1 d U . .
C22 C 0.1860(13) -0.1004(7) 0.0781(10) 0.037(2) Uani 1 1 d U . .
H22 H 0.2521 -0.1059 0.0819 0.044 Uiso 1 1 calc R . .
C23 C 0.1259(12) -0.1448(7) 0.0622(10) 0.037(2) Uani 1 1 d U . .
H23 H 0.1507 -0.1795 0.0534 0.044 Uiso 1 1 calc R . .
N24 N 0.0320(10) -0.1374(6) 0.0595(8) 0.0376(15) Uani 1 1 d U . .
C25 C -0.0009(13) -0.0878(7) 0.0691(10) 0.034(4) Uani 1 1 d U . .
H25 H -0.0670 -0.0826 0.0657 0.041 Uiso 1 1 calc R . .
C26 C 0.0581(12) -0.0434(7) 0.0839(10) 0.0358(16) Uani 1 1 d U . .
C27 C 0.0264(12) 0.0140(7) 0.0958(10) 0.0358(16) Uani 1 1 d U . .
C28 C -0.0708(11) 0.0292(7) 0.0966(10) 0.0358(16) Uani 1 1 d U . .
H28A H -0.0840 0.0321 0.1462 0.054 Uiso 1 1 calc R . .
H28B H -0.1117 0.0017 0.0717 0.054 Uiso 1 1 calc R . .
H28C H -0.0825 0.0642 0.0727 0.054 Uiso 1 1 calc R . .
N29 N 0.0956(10) 0.0445(6) 0.1057(8) 0.0348(19) Uani 1 1 d U . .
O30 O 0.0808(8) 0.0989(5) 0.1155(7) 0.0418(9) Uani 1 1 d U . .
Cl1 Cl 0.2500 -0.2500 0.0000 0.0418(9) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.0965(3) 0.2500 0.0418(9) Uani 1 2 d SU . .
Cl3 Cl 0.2442(3) 0.08216(17) 0.0004(3) 0.0418(9) Uani 1 1 d U . .
O1W O 0.2788(8) 0.0847(4) 0.1591(7) 0.0418(9) Uani 1 1 d U . .
C2W C 0.2734(12) 0.0797(8) 0.2397(10) 0.047(5) Uani 1 1 d U . .
H2W1 H 0.3096 0.0481 0.2586 0.071 Uiso 1 1 calc R . .
H2W2 H 0.2076 0.0755 0.2478 0.071 Uiso 1 1 calc R . .
H2W3 H 0.2996 0.1124 0.2641 0.071 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O10 Cu1 O1W 94.4(5) . . ?
O10 Cu1 N11 93.5(5) . . ?
O1W Cu1 N11 171.0(5) . . ?
O10 Cu1 N19 166.0(6) . . ?
O1W Cu1 N19 89.8(5) . . ?
N11 Cu1 N19 81.5(6) . . ?
O10 Cu1 Cl2 96.6(4) . . ?
O1W Cu1 Cl2 98.5(4) . . ?
N11 Cu1 Cl2 84.8(4) . . ?
N19 Cu1 Cl2 95.9(4) . . ?
O20 Cu2 N29 169.9(6) . . ?
O20 Cu2 N21 93.4(5) . . ?
N29 Cu2 N21 78.9(6) . . ?
O20 Cu2 O1W 93.4(5) . . ?
N29 Cu2 O1W 91.7(5) . . ?
N21 Cu2 O1W 159.1(5) . . ?
O20 Cu2 Cl3 100.8(4) . . ?
N29 Cu2 Cl3 88.7(4) . . ?
N21 Cu2 Cl3 118.9(5) . . ?
O1W Cu2 Cl3 79.1(4) . . ?
O30 Cu3 N9 173.6(5) . . ?
O30 Cu3 O1W 94.6(5) . . ?
N9 Cu3 O1W 89.9(5) . . ?
O30 Cu3 N1 93.4(5) . . ?
N9 Cu3 N1 81.0(6) . . ?
O1W Cu3 N1 162.6(6) . . ?
O30 Cu3 Cl3 94.0(4) . . ?
N9 Cu3 Cl3 91.5(4) . . ?
O1W Cu3 Cl3 76.9(4) . . ?
N1 Cu3 Cl3 117.9(5) . . ?
C2 N1 C6 120.2(15) . . ?
C2 N1 Cu3 128.7(12) . . ?
C6 N1 Cu3 111.1(11) . . ?
N1 C2 C3 120.9(17) . . ?
N1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
N4 C3 C2 121.0(17) . . ?
N4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 N4 C5 117.2(15) . . ?
N4 C5 C6 123.9(17) . . ?
N4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
N1 C6 C5 116.6(16) . . ?
N1 C6 C7 117.2(16) . . ?
C5 C6 C7 126.0(17) . . ?
N9 C7 C6 113.4(16) . . ?
N9 C7 C8 121.8(16) . . ?
C6 C7 C8 124.5(16) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 N9 O10 119.3(14) . . ?
C7 N9 Cu3 117.0(12) . . ?
O10 N9 Cu3 123.6(10) . . ?
N9 O10 Cu1 113.1(9) . . ?
C12 N11 C16 117.3(15) . . ?
C12 N11 Cu1 129.6(12) . . ?
C16 N11 Cu1 112.1(11) . . ?
N11 C12 C13 121.0(17) . . ?
N11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
N14 C13 C12 123.6(16) . . ?
N14 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C13 N14 C15 115.2(15) . . ?
N14 C15 C16 122.1(17) . . ?
N14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C15 C16 N11 120.3(16) . . ?
C15 C16 C17 125.3(16) . . ?
N11 C16 C17 114.3(14) . . ?
N19 C17 C16 116.5(15) . . ?
N19 C17 C18 120.3(16) . . ?
C16 C17 C18 123.0(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 N19 O20 123.2(14) . . ?
C17 N19 Cu1 114.3(12) . . ?
O20 N19 Cu1 122.5(10) . . ?
N19 O20 Cu2 111.6(9) . . ?
C22 N21 C26 118.3(15) . . ?
C22 N21 Cu2 128.3(12) . . ?
C26 N21 Cu2 113.4(11) . . ?
N21 C22 C23 122.2(16) . . ?
N21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
N24 C23 C22 118.8(16) . . ?
N24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 N24 C23 119.2(15) . . ?
N24 C25 C26 122.4(16) . . ?
N24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
N21 C26 C25 119.1(16) . . ?
N21 C26 C27 115.3(15) . . ?
C25 C26 C27 125.6(16) . . ?
N29 C27 C28 126.3(16) . . ?
N29 C27 C26 110.0(15) . . ?
C28 C27 C26 123.6(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 N29 O30 118.7(14) . . ?
C27 N29 Cu2 122.4(12) . . ?
O30 N29 Cu2 118.9(10) . . ?
N29 O30 Cu3 111.9(9) . . ?
Cu1 Cl2 Cu1 179.5(3) . 2_655 ?
Cu2 Cl3 Cu3 70.59(15) . . ?
C2W O1W Cu1 117.9(10) . . ?
C2W O1W Cu3 114.0(9) . . ?
Cu1 O1W Cu3 107.3(6) . . ?
C2W O1W Cu2 110.8(9) . . ?
Cu1 O1W Cu2 105.6(5) . . ?
Cu3 O1W Cu2 99.3(5) . . ?
O1W C2W H2W1 109.5 . . ?
O1W C2W H2W2 109.5 . . ?
H2W1 C2W H2W2 109.5 . . ?
O1W C2W H2W3 109.5 . . ?
H2W1 C2W H2W3 109.5 . . ?
H2W2 C2W H2W3 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 O10 1.945(11) . ?
Cu1 O1W 1.955(11) . ?
Cu1 N11 1.993(13) . ?
Cu1 N19 2.033(14) . ?
Cu1 Cl2 2.534(3) . ?
Cu2 O20 1.911(11) . ?
Cu2 N29 1.976(13) . ?
Cu2 N21 1.995(14) . ?
Cu2 O1W 2.020(11) . ?
Cu2 Cl3 2.598(5) . ?
Cu3 O30 1.909(11) . ?
Cu3 N9 1.954(13) . ?
Cu3 O1W 2.000(12) . ?
Cu3 N1 2.003(14) . ?
Cu3 Cl3 2.704(5) . ?
N1 C2 1.309(19) . ?
N1 C6 1.37(2) . ?
C2 C3 1.39(2) . ?
C2 H2 0.9500 . ?
C3 N4 1.319(19) . ?
C3 H3 0.9500 . ?
N4 C5 1.345(19) . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.41(2) . ?
C7 N9 1.32(2) . ?
C7 C8 1.52(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 O10 1.332(15) . ?
N11 C12 1.305(19) . ?
N11 C16 1.39(2) . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 N14 1.333(19) . ?
C13 H13 0.9500 . ?
N14 C15 1.36(2) . ?
C15 C16 1.38(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.48(2) . ?
C17 N19 1.273(18) . ?
C17 C18 1.51(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N19 O20 1.301(15) . ?
N21 C22 1.35(2) . ?
N21 C26 1.365(19) . ?
C22 C23 1.40(2) . ?
C22 H22 0.9500 . ?
C23 N24 1.353(19) . ?
C23 H23 0.9500 . ?
N24 C25 1.33(2) . ?
C25 C26 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.51(2) . ?
C27 N29 1.242(19) . ?
C27 C28 1.44(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N29 O30 1.376(16) . ?
Cl2 Cu1 2.534(3) 2_655 ?
O1W C2W 1.54(2) . ?
C2W H2W1 0.9800 . ?
C2W H2W2 0.9800 . ?
C2W H2W3 0.9800 . ?
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
O30 Cu3 N1 C2 -2.6(17) . . . . ?
N9 Cu3 N1 C2 -179.3(17) . . . . ?
O1W Cu3 N1 C2 -120(2) . . . . ?
Cl3 Cu3 N1 C2 93.7(16) . . . . ?
O30 Cu3 N1 C6 174.8(12) . . . . ?
N9 Cu3 N1 C6 -1.9(12) . . . . ?
O1W Cu3 N1 C6 57(2) . . . . ?
Cl3 Cu3 N1 C6 -88.9(12) . . . . ?
C6 N1 C2 C3 3(3) . . . . ?
Cu3 N1 C2 C3 179.9(13) . . . . ?
N1 C2 C3 N4 -4(3) . . . . ?
C2 C3 N4 C5 4(3) . . . . ?
C3 N4 C5 C6 -4(3) . . . . ?
C2 N1 C6 C5 -2(3) . . . . ?
Cu3 N1 C6 C5 -179.9(14) . . . . ?
C2 N1 C6 C7 -177.6(17) . . . . ?
Cu3 N1 C6 C7 5(2) . . . . ?
N4 C5 C6 N1 3(3) . . . . ?
N4 C5 C6 C7 177.6(18) . . . . ?
N1 C6 C7 N9 -6(3) . . . . ?
C5 C6 C7 N9 179.3(18) . . . . ?
N1 C6 C7 C8 -179.9(17) . . . . ?
C5 C6 C7 C8 5(3) . . . . ?
C6 C7 N9 O10 -178.0(14) . . . . ?
C8 C7 N9 O10 -4(3) . . . . ?
C6 C7 N9 Cu3 4(2) . . . . ?
C8 C7 N9 Cu3 178.3(13) . . . . ?
O1W Cu3 N9 C7 -166.3(14) . . . . ?
N1 Cu3 N9 C7 -1.2(14) . . . . ?
Cl3 Cu3 N9 C7 116.8(13) . . . . ?
O1W Cu3 N9 O10 15.9(13) . . . . ?
N1 Cu3 N9 O10 -179.0(13) . . . . ?
Cl3 Cu3 N9 O10 -61.0(12) . . . . ?
C7 N9 O10 Cu1 -172.1(13) . . . . ?
Cu3 N9 O10 Cu1 5.7(15) . . . . ?
O1W Cu1 O10 N9 -24.6(11) . . . . ?
N11 Cu1 O10 N9 151.2(11) . . . . ?
N19 Cu1 O10 N9 83(2) . . . . ?
Cl2 Cu1 O10 N9 -123.6(10) . . . . ?
O10 Cu1 N11 C12 15.1(17) . . . . ?
N19 Cu1 N11 C12 -178.0(17) . . . . ?
Cl2 Cu1 N11 C12 -81.3(16) . . . . ?
O10 Cu1 N11 C16 -177.0(12) . . . . ?
N19 Cu1 N11 C16 -10.2(12) . . . . ?
Cl2 Cu1 N11 C16 86.6(12) . . . . ?
C16 N11 C12 C13 2(3) . . . . ?
Cu1 N11 C12 C13 169.8(13) . . . . ?
N11 C12 C13 N14 -7(3) . . . . ?
C12 C13 N14 C15 8(3) . . . . ?
C13 N14 C15 C16 -4(3) . . . . ?
N14 C15 C16 N11 -1(3) . . . . ?
N14 C15 C16 C17 -179.2(18) . . . . ?
C12 N11 C16 C15 1(3) . . . . ?
Cu1 N11 C16 C15 -168.3(14) . . . . ?
C12 N11 C16 C17 179.9(16) . . . . ?
Cu1 N11 C16 C17 10(2) . . . . ?
C15 C16 C17 N19 175.1(19) . . . . ?
N11 C16 C17 N19 -4(3) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
N11 C16 C17 C18 -180.0(17) . . . . ?
C16 C17 N19 O20 175.3(15) . . . . ?
C18 C17 N19 O20 -8(3) . . . . ?
C16 C17 N19 Cu1 -5(2) . . . . ?
C18 C17 N19 Cu1 171.3(13) . . . . ?
O10 Cu1 N19 C17 79(3) . . . . ?
O1W Cu1 N19 C17 -173.7(14) . . . . ?
N11 Cu1 N19 C17 8.6(14) . . . . ?
Cl2 Cu1 N19 C17 -75.2(13) . . . . ?
O10 Cu1 N19 O20 -102(2) . . . . ?
O1W Cu1 N19 O20 5.8(13) . . . . ?
N11 Cu1 N19 O20 -171.9(13) . . . . ?
Cl2 Cu1 N19 O20 104.3(12) . . . . ?
C17 N19 O20 Cu2 -158.5(15) . . . . ?
Cu1 N19 O20 Cu2 22.0(15) . . . . ?
N29 Cu2 O20 N19 -157(3) . . . . ?
N21 Cu2 O20 N19 162.7(11) . . . . ?
O1W Cu2 O20 N19 -37.1(11) . . . . ?
Cl3 Cu2 O20 N19 42.4(11) . . . . ?
O20 Cu2 N21 C22 -7.6(16) . . . . ?
N29 Cu2 N21 C22 179.1(16) . . . . ?
O1W Cu2 N21 C22 -116.2(18) . . . . ?
Cl3 Cu2 N21 C22 96.8(15) . . . . ?
O20 Cu2 N21 C26 174.0(12) . . . . ?
N29 Cu2 N21 C26 0.7(12) . . . . ?
O1W Cu2 N21 C26 65(2) . . . . ?
Cl3 Cu2 N21 C26 -81.6(12) . . . . ?
C26 N21 C22 C23 1(3) . . . . ?
Cu2 N21 C22 C23 -177.0(13) . . . . ?
N21 C22 C23 N24 -3(3) . . . . ?
C22 C23 N24 C25 3(3) . . . . ?
C23 N24 C25 C26 -2(3) . . . . ?
C22 N21 C26 C25 0(3) . . . . ?
Cu2 N21 C26 C25 178.2(13) . . . . ?
C22 N21 C26 C27 180.0(16) . . . . ?
Cu2 N21 C26 C27 -1(2) . . . . ?
N24 C25 C26 N21 1(3) . . . . ?
N24 C25 C26 C27 -179.7(17) . . . . ?
N21 C26 C27 N29 2(2) . . . . ?
C25 C26 C27 N29 -178.0(17) . . . . ?
N21 C26 C27 C28 -177.2(16) . . . . ?
C25 C26 C27 C28 3(3) . . . . ?
C28 C27 N29 O30 -3(3) . . . . ?
C26 C27 N29 O30 178.2(14) . . . . ?
C28 C27 N29 Cu2 177.6(14) . . . . ?
C26 C27 N29 Cu2 -1(2) . . . . ?
O20 Cu2 N29 C27 -41(4) . . . . ?
N21 Cu2 N29 C27 0.4(15) . . . . ?
O1W Cu2 N29 C27 -160.8(15) . . . . ?
Cl3 Cu2 N29 C27 120.1(15) . . . . ?
O20 Cu2 N29 O30 140(3) . . . . ?
N21 Cu2 N29 O30 -179.0(13) . . . . ?
O1W Cu2 N29 O30 19.9(12) . . . . ?
Cl3 Cu2 N29 O30 -59.2(11) . . . . ?
C27 N29 O30 Cu3 -168.0(13) . . . . ?
Cu2 N29 O30 Cu3 11.4(14) . . . . ?
O1W Cu3 O30 N29 -37.3(11) . . . . ?
N1 Cu3 O30 N29 158.2(11) . . . . ?
Cl3 Cu3 O30 N29 39.9(10) . . . . ?
O20 Cu2 Cl3 Cu3 -127.5(4) . . . . ?
N29 Cu2 Cl3 Cu3 55.9(4) . . . . ?
N21 Cu2 Cl3 Cu3 132.5(5) . . . . ?
O1W Cu2 Cl3 Cu3 -36.1(3) . . . . ?
O30 Cu3 Cl3 Cu2 -57.0(4) . . . . ?
N9 Cu3 Cl3 Cu2 126.4(4) . . . . ?
O1W Cu3 Cl3 Cu2 36.9(3) . . . . ?
N1 Cu3 Cl3 Cu2 -153.0(5) . . . . ?
O10 Cu1 O1W C2W -97.3(11) . . . . ?
N19 Cu1 O1W C2W 96.0(11) . . . . ?
Cl2 Cu1 O1W C2W 0.1(11) . . . . ?
O10 Cu1 O1W Cu3 33.0(6) . . . . ?
N19 Cu1 O1W Cu3 -133.6(6) . . . . ?
Cl2 Cu1 O1W Cu3 130.4(5) . . . . ?
O10 Cu1 O1W Cu2 138.3(6) . . . . ?
N19 Cu1 O1W Cu2 -28.4(6) . . . . ?
Cl2 Cu1 O1W Cu2 -124.3(5) . . . . ?
O30 Cu3 O1W C2W -72.3(10) . . . . ?
N9 Cu3 O1W C2W 103.0(11) . . . . ?
N1 Cu3 O1W C2W 45(2) . . . . ?
Cl3 Cu3 O1W C2W -165.3(10) . . . . ?
O30 Cu3 O1W Cu1 155.2(6) . . . . ?
N9 Cu3 O1W Cu1 -29.4(6) . . . . ?
N1 Cu3 O1W Cu1 -87.5(18) . . . . ?
Cl3 Cu3 O1W Cu1 62.2(5) . . . . ?
O30 Cu3 O1W Cu2 45.5(6) . . . . ?
N9 Cu3 O1W Cu2 -139.1(6) . . . . ?
N1 Cu3 O1W Cu2 162.8(15) . . . . ?
Cl3 Cu3 O1W Cu2 -47.5(4) . . . . ?
O20 Cu2 O1W C2W -89.8(10) . . . . ?
N29 Cu2 O1W C2W 81.4(10) . . . . ?
N21 Cu2 O1W C2W 19(2) . . . . ?
Cl3 Cu2 O1W C2W 169.8(9) . . . . ?
O20 Cu2 O1W Cu1 38.9(6) . . . . ?
N29 Cu2 O1W Cu1 -149.8(6) . . . . ?
N21 Cu2 O1W Cu1 147.6(13) . . . . ?
Cl3 Cu2 O1W Cu1 -61.5(5) . . . . ?
O20 Cu2 O1W Cu3 149.9(5) . . . . ?
N29 Cu2 O1W Cu3 -38.8(6) . . . . ?
N21 Cu2 O1W Cu3 -101.4(15) . . . . ?
Cl3 Cu2 O1W Cu3 49.5(4) . . . . ?
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 -0.022 0.259 0.250 1185 475 ' '
2 -0.001 0.066 0.750 1185 476 ' '
