#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:07:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180466 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/35/7213547.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_7213547
loop_
_publ_author_name
'Boldog, Ishtvan'
'Domasevitch, Konstantin'
'Maclaren, Jana K.'
'Heering, Christian'
'Makhloufi, Gamall'
'Janiak, Christoph'
_publ_section_title
;
 A fluorite isoreticular series of porous framework complexes with
 tetrahedral ligands: new opportunities for azolate PCPs
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              148
_journal_paper_doi               10.1039/c3ce42162g
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
;
(Cu 2+)6, (Cl -)4, (C38 H28 N16 4-)2
;
_chemical_formula_sum            'C76 H56 Cl4 Cu6 N32'
_chemical_formula_weight         1940.57
_chemical_name_systematic
; 
 catena-(bis(μ₈-(5,5',5'',5'''-((adamantane-1,3,5,7-tetrayl)-
-tetra-(phen-4-yl))-tetrakistetrazolato))-
 -(μ₄-chloro)-trichloro-tetra-(N,N-dimethylacetamide)-
hexa-copper(ii), 
dimethylacetamide, methanol and water solvate
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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            2
_cell_length_a                   18.9532(3)
_cell_length_b                   18.9532(3)
_cell_length_c                   31.3238(12)
_cell_measurement_temperature    100(2)
_cell_volume                     11252.3(5)
_computing_cell_refinement       'Bruker APEXII'
_computing_data_collection       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD system'
_diffrn_measurement_method       'φ and ω 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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            77075
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    0.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0550
_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)+(0.1116P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                2669
_reflns_number_total             3259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42162g.txt
_cod_data_source_block           Cu_AdPhThH4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               7213547
#BEGIN Tags that were not found in dictionaries:
_platon_calc_solv_details
;

 Total Potential Solvent Area Vol   7252.0 Ang^3
                  per Unit Cell Vol  11252.3 Ang^3 [64.4%]
 
Note: Expected volumes for solvent molecules are:
      A hydrogen bonded H2O-molecule      40 Ang^3
      Small molecules (e.g. Toluene) 100-300 Ang^3
 
      Values below for gridpoints and volumes in []
      refer to areas where atom centers may reside.
 
Area #GridPoint VolPerc.  Vol(A^3)  X(av) Y(av) Z(av) Eigenvector(frac) Sig(Ang)
 1 926587[571746] 64  7252[4474.8] -0.020 0.407-0.007 1  0.013 0.023 1.000  9.11
                                                      2  0.927 1.000-0.013  5.62
                                                      3 -1.000 0.927-0.003  5.37




Potential (!) solvent accessible voids for the structure with removed mu-4-Cl and disordered Cu2, Cl2 atoms, i.e. for the [Cu4L2] framework : 

Total Potential Solvent Area Vol   8665.0 Ang^3
                  per Unit Cell Vol  11252.3 Ang^3 [77.0%]
 
Note: Expected volumes for solvent molecules are:
      A hydrogen bonded H2O-molecule      40 Ang^3
      Small molecules (e.g. Toluene) 100-300 Ang^3
 
      Values below for gridpoints and volumes in []
      refer to areas where atom centers may reside.
 
:: Use the CALC SQUEEZE instruction to calculate and optionally correct for
:: Density identified in solvent accessible areas (Reflection data required)
 
Area #GridPoint VolPerc.  Vol(A^3)  X(av) Y(av) Z(av) Eigenvector(frac) Sig(Ang)
 11107116[775588] 77  8665[6070.2] -0.009-0.007-0.006 1  0.009 0.003 1.000  9.12
                                                      2  1.000 0.979-0.004  5.46
                                                      3 -0.979 1.000 0.002  5.41

 
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
C1 C 0.5000 0.71046(18) 0.40523(10) 0.0293(7) Uani 1 2 d S
C2 C 0.5000 0.76238(17) 0.37080(10) 0.0299(7) Uani 1 2 d S
C3A C 0.4432(3) 0.7721(3) 0.34524(18) 0.0393(13) Uani 0.50 1 d P
H3AA H 0.4032 0.7423 0.3482 0.047 Uiso 0.50 1 calc PR
C3B C 0.4403(3) 0.8055(3) 0.36480(19) 0.0386(13) Uani 0.50 1 d P
H3BA H 0.3995 0.7982 0.3818 0.046 Uiso 0.50 1 calc PR
C4A C 0.4432(3) 0.8253(3) 0.31473(17) 0.0329(12) Uani 0.50 1 d P
H4AA H 0.4026 0.8312 0.2973 0.039 Uiso 0.50 1 calc PR
C4B C 0.4404(3) 0.8586(3) 0.33426(18) 0.0368(12) Uani 0.50 1 d P
H4BA H 0.3998 0.8875 0.3306 0.044 Uiso 0.50 1 calc PR
C5 C 0.5000 0.86986(17) 0.30886(9) 0.0255(7) Uani 1 2 d S
C6 C 0.5000 0.93297(16) 0.27890(9) 0.0226(7) Uani 1 2 d S
C7 C 0.56597(12) 0.93403(12) 0.2500 0.0240(6) Uani 1 2 d S
H7 H 0.6039(12) 0.9271(13) 0.2690(8) 0.029 Uiso 1 1 d .
C8 C 0.5000 1.0000 0.30618(12) 0.0218(9) Uani 1 4 d S
H8 H 0.5524(16) 1.0000 0.3246(10) 0.026 Uiso 1 2 d S
N1 N 0.53506(9) 0.64445(9) 0.45547(6) 0.0243(4) Uani 1 1 d .
N2 N 0.55895(10) 0.68555(10) 0.42390(6) 0.0283(5) Uani 1 1 d .
O1 O 0.7425(4) 0.7425(4) 0.3904(4) 0.051(3) Uani 0.25 2 d SPU
O2 O 0.6475(6) 0.6475(6) 0.3385(5) 0.090(4) Uani 0.25 2 d SPU
Cl1 Cl 0.5000 0.5000 0.5000 0.0238(5) Uani 1 16 d S
Cl2 Cl 0.68475(12) 0.68475(12) 0.5000 0.1156(12) Uani 0.75 4 d SP
Cu1 Cu 0.594601(19) 0.594601(19) 0.5000 0.0215(2) Uani 1 4 d S
Cu2 Cu 0.67314(7) 0.67314(7) 0.41536(6) 0.0503(5) Uani 0.25 2 d SP
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'
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
N2 C1 N2 112.1(3) . 22_655
N2 C1 C2 123.86(14) . .
N2 C1 C2 123.86(14) 22_655 .
C3A C2 C3A 105.3(5) 22_655 .
C3A C2 C3B 37.2(3) 22_655 22_655
C3A C2 C3B 118.7(4) . 22_655
C3A C2 C3B 118.7(4) 22_655 .
C3A C2 C3B 37.2(3) . .
C3B C2 C3B 106.9(5) 22_655 .
C3A C2 C1 121.9(3) 22_655 .
C3A C2 C1 121.9(3) . .
C3B C2 C1 119.3(3) 22_655 .
C3B C2 C1 119.3(3) . .
C2 C3A C4A 120.4(5) . .
C2 C3A H3AA 119.8 . .
C4A C3A H3AA 119.8 . .
C4B C3B C2 120.8(5) . .
C4B C3B H3BA 119.6 . .
C2 C3B H3BA 119.6 . .
C5 C4A C3A 122.3(4) . .
C5 C4A H4AA 118.8 . .
C3A C4A H4AA 118.8 . .
C3B C4B C5 120.2(5) . .
C3B C4B H4BA 119.9 . .
C5 C4B H4BA 119.9 . .
C4A C5 C4A 102.5(5) 22_655 .
C4A C5 C4B 37.0(3) 22_655 22_655
C4A C5 C4B 117.5(3) . 22_655
C4A C5 C4B 117.5(3) 22_655 .
C4A C5 C4B 37.0(3) . .
C4B C5 C4B 107.8(5) 22_655 .
C4A C5 C6 124.3(2) 22_655 .
C4A C5 C6 124.3(2) . .
C4B C5 C6 118.1(3) 22_655 .
C4B C5 C6 118.1(3) . .
C5 C6 C8 108.0(2) . .
C5 C6 C7 111.85(18) . 27_465
C8 C6 C7 108.45(16) . 27_465
C5 C6 C7 111.85(18) . .
C8 C6 C7 108.45(16) . .
C7 C6 C7 108.2(2) 27_465 .
C6 C7 C6 111.4(3) 28_655 .
C6 C7 H7 118.3(15) 28_655 .
C6 C7 H7 104.2(15) . .
C6 C8 C6 112.1(3) 2_675 .
C6 C8 H8 106.3(8) 2_675 .
C6 C8 H8 106.3(8) . .
N1 N1 N2 109.78(11) 22_655 .
N1 N1 Cu1 123.81(5) 22_655 .
N2 N1 Cu1 126.26(14) . .
N1 N2 C1 104.15(18) . .
N1 N2 Cu2 111.20(14) . .
C1 N2 Cu2 143.46(17) . .
Cu1 Cl1 Cu1 90.0 . 19_566
Cu1 Cl1 Cu1 180.0 . 17_666
Cu1 Cl1 Cu1 90.0 19_566 17_666
Cu1 Cl1 Cu1 90.0 . 3_655
Cu1 Cl1 Cu1 180.0 19_566 3_655
Cu1 Cl1 Cu1 90.0 17_666 3_655
Cu1 Cl2 Cu2 83.30(8) . .
Cu1 Cl2 Cu2 83.30(8) . 18_556
Cu2 Cl2 Cu2 166.61(16) . 18_556
N1 Cu1 N1 86.93(10) 7_556 24
N1 Cu1 N1 172.66(10) 7_556 .
N1 Cu1 N1 92.60(10) 24 .
N1 Cu1 N1 92.60(10) 7_556 18_556
N1 Cu1 N1 172.66(10) 24 18_556
N1 Cu1 N1 86.93(10) . 18_556
N1 Cu1 Cl2 93.67(5) 7_556 .
N1 Cu1 Cl2 93.67(5) 24 .
N1 Cu1 Cl2 93.67(5) . .
N1 Cu1 Cl2 93.67(5) 18_556 .
N1 Cu1 Cl1 86.33(5) 7_556 .
N1 Cu1 Cl1 86.33(5) 24 .
N1 Cu1 Cl1 86.33(5) . .
N1 Cu1 Cl1 86.33(5) 18_556 .
Cl2 Cu1 Cl1 180.0 . .
O1 Cu2 N2 128.36(8) . 24
O1 Cu2 N2 128.36(8) . .
N2 Cu2 N2 101.34(12) 24 .
O1 Cu2 Cl2 106.1(4) . .
N2 Cu2 Cl2 87.22(8) 24 .
N2 Cu2 Cl2 87.22(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.347(3) .
C1 N2 1.347(3) 22_655
C1 C2 1.460(4) .
C2 C3A 1.354(6) 22_655
C2 C3A 1.354(6) .
C2 C3B 1.408(6) 22_655
C2 C3B 1.408(6) .
C3A C4A 1.389(7) .
C3A H3AA 0.9500 .
C3B C4B 1.389(7) .
C3B H3BA 0.9500 .
C4A C5 1.381(5) .
C4A H4AA 0.9500 .
C4B C5 1.398(5) .
C4B H4BA 0.9500 .
C5 C4A 1.381(5) 22_655
C5 C4B 1.398(5) 22_655
C5 C6 1.520(4) .
C6 C8 1.531(4) .
C6 C7 1.544(2) 27_465
C6 C7 1.544(2) .
C7 C6 1.544(2) 28_655
C7 H7 0.94(2) .
C8 C6 1.531(4) 2_675
C8 H8 1.15(3) .
N1 N1 1.329(3) 22_655
N1 N2 1.338(2) .
N1 Cu1 2.0278(17) .
N2 Cu2 2.193(2) .
O1 Cu2 2.017(11) .
Cl1 Cu1 2.5357(5) .
Cl1 Cu1 2.5357(5) 19_566
Cl1 Cu1 2.5357(5) 17_666
Cl1 Cu1 2.5357(5) 3_655
Cl2 Cu1 2.416(3) .
Cl2 Cu2 2.669(2) .
Cl2 Cu2 2.669(2) 18_556
Cu1 N1 2.0278(17) 7_556
Cu1 N1 2.0278(17) 24
Cu1 N1 2.0278(17) 18_556
Cu2 N2 2.193(2) 24
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_4
N2 C1 C2 C3A 22.9(6) . 22_655
N2 C1 C2 C3A -161.8(4) 22_655 22_655
N2 C1 C2 C3A 161.8(4) . .
N2 C1 C2 C3A -22.9(6) 22_655 .
N2 C1 C2 C3B -20.6(6) . 22_655
N2 C1 C2 C3B 154.8(4) 22_655 22_655
N2 C1 C2 C3B -154.8(4) . .
N2 C1 C2 C3B 20.6(6) 22_655 .
C3A C2 C3A C4A -39.9(9) 22_655 .
C3B C2 C3A C4A -2.2(10) 22_655 .
C3B C2 C3A C4A 77.8(7) . .
C1 C2 C3A C4A 175.5(5) . .
C3A C2 C3B C4B -2.2(10) 22_655 .
C3A C2 C3B C4B -79.2(7) . .
C3B C2 C3B C4B 36.3(9) 22_655 .
C1 C2 C3B C4B 175.6(5) . .
C2 C3A C4A C5 0.4(10) . .
C2 C3B C4B C5 0.2(10) . .
C3A C4A C5 C4A 37.8(8) . 22_655
C3A C4A C5 C4B 1.6(9) . 22_655
C3A C4A C5 C4B -81.6(7) . .
C3A C4A C5 C6 -174.0(5) . .
C3B C4B C5 C4A 1.6(9) . 22_655
C3B C4B C5 C4A 75.1(7) . .
C3B C4B C5 C4B -37.2(9) . 22_655
C3B C4B C5 C6 -174.3(5) . .
C4A C5 C6 C8 -109.3(4) 22_655 .
C4A C5 C6 C8 109.3(4) . .
C4B C5 C6 C8 -66.3(4) 22_655 .
C4B C5 C6 C8 66.3(4) . .
C4A C5 C6 C7 131.5(4) 22_655 27_465
C4A C5 C6 C7 -10.0(5) . 27_465
C4B C5 C6 C7 174.4(3) 22_655 27_465
C4B C5 C6 C7 -52.9(4) . 27_465
C4A C5 C6 C7 10.0(5) 22_655 .
C4A C5 C6 C7 -131.5(4) . .
C4B C5 C6 C7 52.9(4) 22_655 .
C4B C5 C6 C7 -174.4(3) . .
C5 C6 C7 C6 -177.5(2) . 28_655
C8 C6 C7 C6 -58.59(17) . 28_655
C7 C6 C7 C6 58.84(17) 27_465 28_655
C5 C6 C8 C6 180.000(1) . 2_675
C7 C6 C8 C6 -58.63(16) 27_465 2_675
C7 C6 C8 C6 58.63(16) . 2_675
N1 N1 N2 C1 0.4(2) 22_655 .
Cu1 N1 N2 C1 -175.36(18) . .
N1 N1 N2 Cu2 -170.14(8) 22_655 .
Cu1 N1 N2 Cu2 14.1(2) . .
N2 C1 N2 N1 -0.7(3) 22_655 .
C2 C1 N2 N1 175.2(3) . .
N2 C1 N2 Cu2 164.42(12) 22_655 .
C2 C1 N2 Cu2 -19.7(5) . .
N1 N1 Cu1 N1 35.92(3) 22_655 7_556
N2 N1 Cu1 N1 -148.88(17) . 7_556
N1 N1 Cu1 N1 122.07(4) 22_655 24
N2 N1 Cu1 N1 -62.73(19) . 24
N1 N1 Cu1 N1 -50.60(7) 22_655 18_556
N2 N1 Cu1 N1 124.61(15) . 18_556
N1 N1 Cu1 Cl2 -144.08(3) 22_655 .
N2 N1 Cu1 Cl2 31.12(17) . .
N1 N1 Cu1 Cl1 35.92(3) 22_655 .
N2 N1 Cu1 Cl1 -148.88(17) . .
Cu2 Cl2 Cu1 N1 133.57(5) . 7_556
Cu2 Cl2 Cu1 N1 -46.43(5) 18_556 7_556
Cu2 Cl2 Cu1 N1 46.43(5) . 24
Cu2 Cl2 Cu1 N1 -133.57(5) 18_556 24
Cu2 Cl2 Cu1 N1 -46.43(5) . .
Cu2 Cl2 Cu1 N1 133.57(5) 18_556 .
Cu2 Cl2 Cu1 N1 -133.57(5) . 18_556
Cu2 Cl2 Cu1 N1 46.43(5) 18_556 18_556
Cu2 Cl2 Cu1 Cl1 90(100) . .
Cu2 Cl2 Cu1 Cl1 -90(100) 18_556 .
Cu1 Cl1 Cu1 N1 -43.57(5) 19_566 7_556
Cu1 Cl1 Cu1 N1 136.43(5) 17_666 7_556
Cu1 Cl1 Cu1 N1 136.43(5) 3_655 7_556
Cu1 Cl1 Cu1 N1 43.57(5) 19_566 24
Cu1 Cl1 Cu1 N1 -136.43(5) 17_666 24
Cu1 Cl1 Cu1 N1 -136.43(5) 3_655 24
Cu1 Cl1 Cu1 N1 136.43(5) 19_566 .
Cu1 Cl1 Cu1 N1 -43.57(5) 17_666 .
Cu1 Cl1 Cu1 N1 -43.57(5) 3_655 .
Cu1 Cl1 Cu1 N1 -136.43(5) 19_566 18_556
Cu1 Cl1 Cu1 N1 43.57(5) 17_666 18_556
Cu1 Cl1 Cu1 N1 43.57(5) 3_655 18_556
Cu1 Cl1 Cu1 Cl2 0(100) 19_566 .
Cu1 Cl1 Cu1 Cl2 0(28) 17_666 .
Cu1 Cl1 Cu1 Cl2 180(100) 3_655 .
N1 N2 Cu2 O1 -154.9(4) . .
C1 N2 Cu2 O1 40.6(6) . .
N1 N2 Cu2 N2 40.1(2) . 24
C1 N2 Cu2 N2 -124.4(3) . 24
N1 N2 Cu2 Cl2 -46.52(15) . .
C1 N2 Cu2 Cl2 149.0(3) . .
Cu1 Cl2 Cu2 O1 180.0 . .
Cu2 Cl2 Cu2 O1 180.000(2) 18_556 .
Cu1 Cl2 Cu2 N2 -50.75(6) . 24
Cu2 Cl2 Cu2 N2 -50.75(6) 18_556 24
Cu1 Cl2 Cu2 N2 50.75(6) . .
Cu2 Cl2 Cu2 N2 50.75(6) 18_556 .
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 -0.020 0.407 -0.007 7227 3204 ' '
