#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:34:16 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/71/7057196.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_7057196
loop_
_publ_author_name
'Yu, Ya-Dong'
'Meng, Ling-Bin'
'Chen, Qiu-Cheng'
'Chen, Guang-Hui'
'Huang, Xiao-Chun'
_publ_section_title
;
 Substituent regulated photoluminescent thermochromism in a rare type of
 octahedral Cu4I4 clusters
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8426
_journal_paper_doi               10.1039/C8NJ00505B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C30 H26 Cu4 I4 N6'
_chemical_formula_weight         1232.33
_chemical_name_systematic        3-LT
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-01-06 deposited with the CCDC.
2018-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.6213(6)
_cell_length_b                   18.2046(5)
_cell_length_c                   9.0203(2)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.29
_cell_measurement_theta_min      3.91
_cell_volume                     3714.67(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            37092
_diffrn_reflns_theta_full        68.40
_diffrn_reflns_theta_max         68.40
_diffrn_reflns_theta_min         3.91
_diffrn_standards_decay_%        'not available'
_diffrn_standards_interval_count 'not available'
_diffrn_standards_interval_time  'not available'
_diffrn_standards_number         'not available'
_exptl_absorpt_coefficient_mu    28.905
_exptl_absorpt_correction_T_max  0.0685
_exptl_absorpt_correction_T_min  0.0206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   none
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2304
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.697
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0372
_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)+(0.0493P)²+25.1307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                3219
_reflns_number_total             3519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj00505b2.cif
_cod_data_source_block           1_sqd
_cod_depositor_comments
'Adding full bibliography for 7057188--7057196.cif.'
_cod_original_sg_symbol_H-M      pnma
_cod_database_code               7057196
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Cu1 Cu 0.61532(4) 0.17718(5) 0.53085(11) 0.0381(2) Uani 1 1 d .
Cu2 Cu 0.52653(4) 0.18204(5) 0.30822(11) 0.0308(2) Uani 1 1 d .
I1 I 0.64469(2) 0.2500 0.27738(6) 0.02449(14) Uani 1 2 d S
I2 I 0.47430(2) 0.2500 0.08852(6) 0.02625(14) Uani 1 2 d S
I3 I 0.48642(2) 0.2500 0.55536(6) 0.02381(14) Uani 1 2 d S
I4 I 0.65843(2) 0.2500 0.74642(6) 0.02685(15) Uani 1 2 d S
C1 C 0.3489(2) -0.0634(4) -0.0790(7) 0.0319(14) Uani 1 1 d .
H1A H 0.3289 -0.0184 -0.1114 0.048 Uiso 1 1 calc R
H1B H 0.3206 -0.0953 -0.0280 0.048 Uiso 1 1 calc R
H1C H 0.3650 -0.0891 -0.1655 0.048 Uiso 1 1 calc R
C2 C 0.4314(2) -0.0970(3) 0.0828(6) 0.0248(12) Uani 1 1 d .
H2 H 0.4239 -0.1469 0.0580 0.030 Uiso 1 1 calc R
C3 C 0.4763(2) -0.0805(3) 0.1783(6) 0.0234(12) Uani 1 1 d .
H3 H 0.5002 -0.1188 0.2171 0.028 Uiso 1 1 calc R
C4 C 0.4874(2) -0.0074(3) 0.2199(6) 0.0182(11) Uani 1 1 d .
C5 C 0.4510(2) 0.0461(3) 0.1546(7) 0.0237(12) Uani 1 1 d .
H5 H 0.4571 0.0964 0.1775 0.028 Uiso 1 1 calc R
C6 C 0.4071(2) 0.0268(3) 0.0591(7) 0.0256(12) Uani 1 1 d .
H6 H 0.3827 0.0639 0.0170 0.031 Uiso 1 1 calc R
C7 C 0.5345(2) 0.0106(3) 0.3230(6) 0.0179(11) Uani 1 1 d .
C8 C 0.5709(2) -0.0380(3) 0.4005(6) 0.0201(11) Uani 1 1 d .
H8 H 0.5708 -0.0902 0.3951 0.024 Uiso 1 1 calc R
C9 C 0.6072(2) 0.0061(3) 0.4875(6) 0.0200(11) Uani 1 1 d .
C10 C 0.6527(2) -0.0182(3) 0.5936(6) 0.0220(11) Uani 1 1 d .
C11 C 0.6596(3) -0.0933(3) 0.6201(8) 0.0314(13) Uani 1 1 d .
H11 H 0.6357 -0.1274 0.5674 0.038 Uiso 1 1 calc R
C12 C 0.7005(3) -0.1188(4) 0.7218(8) 0.0390(16) Uani 1 1 d .
H12 H 0.7044 -0.1701 0.7387 0.047 Uiso 1 1 calc R
C13 C 0.7359(3) -0.0698(4) 0.7994(7) 0.0337(14) Uani 1 1 d .
H13 H 0.7638 -0.0872 0.8697 0.040 Uiso 1 1 calc R
C14 C 0.7300(2) 0.0045(3) 0.7732(7) 0.0280(13) Uani 1 1 d .
H14 H 0.7541 0.0382 0.8262 0.034 Uiso 1 1 calc R
C15 C 0.6893(2) 0.0306(3) 0.6705(6) 0.0251(12) Uani 1 1 d .
H15 H 0.6864 0.0819 0.6524 0.030 Uiso 1 1 calc R
N1 N 0.59269(19) 0.0776(2) 0.4626(5) 0.0218(10) Uani 1 1 d .
N2 N 0.54848(19) 0.0805(2) 0.3611(5) 0.0210(9) Uani 1 1 d .
N3 N 0.39759(19) -0.0443(3) 0.0232(5) 0.0240(10) Uani 1 1 d .
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'
N N 0.0311 0.0180 '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'
I I -0.3257 6.8362 '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
N1 Cu1 I4 144.31(15) . .
N1 Cu1 Cu1 156.16(14) . 7_565
I4 Cu1 Cu1 58.64(2) . 7_565
N1 Cu1 I1 104.31(14) . .
I4 Cu1 I1 107.09(3) . .
Cu1 Cu1 I1 60.89(2) 7_565 .
N1 Cu1 Cu2 68.05(14) . .
I4 Cu1 Cu2 142.54(4) . .
Cu1 Cu1 Cu2 88.22(2) 7_565 .
I1 Cu1 Cu2 64.17(3) . .
N1 Cu1 I3 99.46(13) . .
I4 Cu1 I3 94.60(3) . .
Cu1 Cu1 I3 65.613(17) 7_565 .
I1 Cu1 I3 94.49(3) . .
Cu2 Cu1 I3 52.69(3) . .
N2 Cu2 Cu2 159.57(13) . 7_565
N2 Cu2 I2 137.69(14) . .
Cu2 Cu2 I2 61.80(2) 7_565 .
N2 Cu2 I3 108.28(14) . .
Cu2 Cu2 I3 62.794(19) 7_565 .
I2 Cu2 I3 104.84(3) . .
N2 Cu2 Cu1 67.79(14) . .
Cu2 Cu2 Cu1 91.78(2) 7_565 .
I2 Cu2 Cu1 150.30(4) . .
I3 Cu2 Cu1 70.68(3) . .
N2 Cu2 I1 100.79(13) . .
Cu2 Cu2 I1 65.280(17) 7_565 .
I2 Cu2 I1 97.98(3) . .
I3 Cu2 I1 100.91(3) . .
Cu1 Cu2 I1 56.00(3) . .
Cu1 I1 Cu1 58.22(4) 7_565 .
Cu1 I1 Cu2 84.51(3) 7_565 .
Cu1 I1 Cu2 59.83(3) . .
Cu1 I1 Cu2 59.83(3) 7_565 7_565
Cu1 I1 Cu2 84.51(3) . 7_565
Cu2 I1 Cu2 49.44(3) . 7_565
Cu2 I2 Cu2 56.40(4) 7_565 .
Cu2 I3 Cu2 54.41(4) . 7_565
Cu2 I3 Cu1 56.63(3) . .
Cu2 I3 Cu1 80.07(3) 7_565 .
Cu1 I4 Cu1 62.72(5) . 7_565
N3 C2 C3 121.3(5) . .
C2 C3 C4 120.7(5) . .
C3 C4 C5 116.0(5) . .
C3 C4 C7 121.1(5) . .
C5 C4 C7 122.9(5) . .
C6 C5 C4 121.0(5) . .
N3 C6 C5 121.0(5) . .
N2 C7 C8 109.4(5) . .
N2 C7 C4 123.0(5) . .
C8 C7 C4 127.6(5) . .
C9 C8 C7 105.2(5) . .
N1 C9 C8 108.6(5) . .
N1 C9 C10 124.3(5) . .
C8 C9 C10 127.1(5) . .
C11 C10 C15 118.2(5) . .
C11 C10 C9 118.9(5) . .
C15 C10 C9 122.9(5) . .
C12 C11 C10 121.1(6) . .
C13 C12 C11 120.2(6) . .
C12 C13 C14 119.3(6) . .
C15 C14 C13 120.9(6) . .
C14 C15 C10 120.2(6) . .
C9 N1 N2 109.0(4) . .
C9 N1 Cu1 139.6(4) . .
N2 N1 Cu1 111.4(3) . .
C7 N2 N1 107.8(4) . .
C7 N2 Cu2 139.5(4) . .
N1 N2 Cu2 112.6(3) . .
C2 N3 C6 120.0(5) . .
C2 N3 C1 120.4(5) . .
C6 N3 C1 119.6(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.981(5) .
Cu1 I4 2.5474(11) .
Cu1 Cu1 2.6514(19) 7_565
Cu1 I1 2.7252(11) .
Cu1 Cu2 2.8417(14) .
Cu1 I3 3.2108(11) .
Cu2 N2 1.972(5) .
Cu2 Cu2 2.4745(17) 7_565
Cu2 I2 2.6181(10) .
Cu2 I3 2.7063(10) .
Cu2 I1 2.9586(10) .
I1 Cu1 2.7252(11) 7_565
I1 Cu2 2.9586(10) 7_565
I2 Cu2 2.6181(10) 7_565
I3 Cu2 2.7063(10) 7_565
I4 Cu1 2.5474(11) 7_565
C1 N3 1.478(7) .
C2 N3 1.340(8) .
C2 C3 1.366(8) .
C3 C4 1.406(8) .
C4 C5 1.404(8) .
C4 C7 1.452(8) .
C5 C6 1.361(8) .
C6 N3 1.350(7) .
C7 N2 1.355(7) .
C7 C8 1.396(8) .
C8 C9 1.391(8) .
C9 N1 1.361(7) .
C9 C10 1.475(8) .
C10 C11 1.396(8) .
C10 C15 1.400(8) .
C11 C12 1.385(9) .
C12 C13 1.388(10) .
C13 C14 1.378(9) .
C14 C15 1.390(8) .
N1 N2 1.357(7) .
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
N1 Cu1 Cu2 N2 1.9(2) . .
I4 Cu1 Cu2 N2 -154.17(16) . .
Cu1 Cu1 Cu2 N2 179.56(14) 7_565 .
I1 Cu1 Cu2 N2 121.28(14) . .
I3 Cu1 Cu2 N2 -120.15(14) . .
N1 Cu1 Cu2 Cu2 -177.71(14) . 7_565
I4 Cu1 Cu2 Cu2 26.27(7) . 7_565
Cu1 Cu1 Cu2 Cu2 0.0 7_565 7_565
I1 Cu1 Cu2 Cu2 -58.288(17) . 7_565
I3 Cu1 Cu2 Cu2 60.288(16) . 7_565
N1 Cu1 Cu2 I2 -151.83(16) . .
I4 Cu1 Cu2 I2 52.15(14) . .
Cu1 Cu1 Cu2 I2 25.88(8) 7_565 .
I1 Cu1 Cu2 I2 -32.41(9) . .
I3 Cu1 Cu2 I2 86.17(9) . .
N1 Cu1 Cu2 I3 122.00(15) . .
I4 Cu1 Cu2 I3 -34.02(7) . .
Cu1 Cu1 Cu2 I3 -60.288(16) 7_565 .
I1 Cu1 Cu2 I3 -118.58(3) . .
N1 Cu1 Cu2 I1 -119.42(15) . .
I4 Cu1 Cu2 I1 84.56(7) . .
Cu1 Cu1 Cu2 I1 58.288(17) 7_565 .
I3 Cu1 Cu2 I1 118.58(3) . .
N1 Cu1 I1 Cu1 159.78(13) . 7_565
I4 Cu1 I1 Cu1 -37.40(4) . 7_565
Cu2 Cu1 I1 Cu1 103.29(2) . 7_565
I3 Cu1 I1 Cu1 58.82(3) . 7_565
N1 Cu1 I1 Cu2 56.49(14) . .
I4 Cu1 I1 Cu2 -140.70(5) . .
Cu1 Cu1 I1 Cu2 -103.29(2) 7_565 .
I3 Cu1 I1 Cu2 -44.48(2) . .
N1 Cu1 I1 Cu2 102.08(14) . 7_565
I4 Cu1 I1 Cu2 -95.10(4) . 7_565
Cu1 Cu1 I1 Cu2 -57.70(2) 7_565 7_565
Cu2 Cu1 I1 Cu2 45.60(3) . 7_565
I3 Cu1 I1 Cu2 1.12(2) . 7_565
N2 Cu2 I1 Cu1 -109.87(14) . 7_565
Cu2 Cu2 I1 Cu1 54.39(2) 7_565 7_565
I2 Cu2 I1 Cu1 108.24(3) . 7_565
I3 Cu2 I1 Cu1 1.35(3) . 7_565
Cu1 Cu2 I1 Cu1 -56.21(4) . 7_565
N2 Cu2 I1 Cu1 -53.66(14) . .
Cu2 Cu2 I1 Cu1 110.60(3) 7_565 .
I2 Cu2 I1 Cu1 164.45(4) . .
I3 Cu2 I1 Cu1 57.56(3) . .
N2 Cu2 I1 Cu2 -164.26(14) . 7_565
I2 Cu2 I1 Cu2 53.85(3) . 7_565
I3 Cu2 I1 Cu2 -53.04(3) . 7_565
Cu1 Cu2 I1 Cu2 -110.60(3) . 7_565
N2 Cu2 I2 Cu2 -172.11(19) . 7_565
I3 Cu2 I2 Cu2 47.25(4) . 7_565
Cu1 Cu2 I2 Cu2 -29.67(10) . 7_565
I1 Cu2 I2 Cu2 -56.33(3) . 7_565
N2 Cu2 I3 Cu2 160.03(14) . 7_565
I2 Cu2 I3 Cu2 -46.69(4) . 7_565
Cu1 Cu2 I3 Cu2 102.55(2) . 7_565
I1 Cu2 I3 Cu2 54.70(3) . 7_565
N2 Cu2 I3 Cu1 57.47(14) . .
Cu2 Cu2 I3 Cu1 -102.55(2) 7_565 .
I2 Cu2 I3 Cu1 -149.24(4) . .
I1 Cu2 I3 Cu1 -47.86(3) . .
N1 Cu1 I3 Cu2 -52.88(14) . .
I4 Cu1 I3 Cu2 160.04(4) . .
Cu1 Cu1 I3 Cu2 107.61(3) 7_565 .
I1 Cu1 I3 Cu2 52.46(3) . .
N1 Cu1 I3 Cu2 -106.58(15) . 7_565
I4 Cu1 I3 Cu2 106.35(3) . 7_565
Cu1 Cu1 I3 Cu2 53.92(2) 7_565 7_565
I1 Cu1 I3 Cu2 -1.24(3) . 7_565
Cu2 Cu1 I3 Cu2 -53.69(4) . 7_565
N1 Cu1 I4 Cu1 -171.0(2) . 7_565
I1 Cu1 I4 Cu1 38.42(4) . 7_565
Cu2 Cu1 I4 Cu1 -31.20(8) . 7_565
I3 Cu1 I4 Cu1 -57.72(3) . 7_565
N3 C2 C3 C4 1.6(8) . .
C2 C3 C4 C5 -1.6(8) . .
C2 C3 C4 C7 179.1(5) . .
C3 C4 C5 C6 1.1(8) . .
C7 C4 C5 C6 -179.6(5) . .
C4 C5 C6 N3 -0.6(9) . .
C3 C4 C7 N2 177.0(5) . .
C5 C4 C7 N2 -2.2(8) . .
C3 C4 C7 C8 -4.9(8) . .
C5 C4 C7 C8 175.9(5) . .
N2 C7 C8 C9 0.2(6) . .
C4 C7 C8 C9 -178.1(5) . .
C7 C8 C9 N1 0.2(6) . .
C7 C8 C9 C10 178.3(5) . .
N1 C9 C10 C11 173.7(5) . .
C8 C9 C10 C11 -4.1(8) . .
N1 C9 C10 C15 -5.7(8) . .
C8 C9 C10 C15 176.5(5) . .
C15 C10 C11 C12 1.4(9) . .
C9 C10 C11 C12 -178.1(6) . .
C10 C11 C12 C13 -0.3(10) . .
C11 C12 C13 C14 -0.4(10) . .
C12 C13 C14 C15 -0.1(9) . .
C13 C14 C15 C10 1.2(9) . .
C11 C10 C15 C14 -1.8(8) . .
C9 C10 C15 C14 177.6(5) . .
C8 C9 N1 N2 -0.6(6) . .
C10 C9 N1 N2 -178.7(5) . .
C8 C9 N1 Cu1 178.2(4) . .
C10 C9 N1 Cu1 0.0(9) . .
I4 Cu1 N1 C9 -26.5(7) . .
Cu1 Cu1 N1 C9 172.9(4) 7_565 .
I1 Cu1 N1 C9 124.6(6) . .
Cu2 Cu1 N1 C9 178.6(6) . .
I3 Cu1 N1 C9 -138.3(6) . .
I4 Cu1 N1 N2 152.3(3) . .
Cu1 Cu1 N1 N2 -8.3(6) 7_565 .
I1 Cu1 N1 N2 -56.7(4) . .
Cu2 Cu1 N1 N2 -2.7(3) . .
I3 Cu1 N1 N2 40.5(4) . .
C8 C7 N2 N1 -0.6(6) . .
C4 C7 N2 N1 177.8(5) . .
C8 C7 N2 Cu2 176.2(4) . .
C4 C7 N2 Cu2 -5.4(9) . .
C9 N1 N2 C7 0.7(6) . .
Cu1 N1 N2 C7 -178.4(3) . .
C9 N1 N2 Cu2 -177.0(3) . .
Cu1 N1 N2 Cu2 3.9(4) . .
Cu2 Cu2 N2 C7 -178.1(3) 7_565 .
I2 Cu2 N2 C7 -18.4(7) . .
I3 Cu2 N2 C7 121.4(5) . .
Cu1 Cu2 N2 C7 -179.3(6) . .
I1 Cu2 N2 C7 -133.2(5) . .
Cu2 Cu2 N2 N1 -1.5(7) 7_565 .
I2 Cu2 N2 N1 158.2(3) . .
I3 Cu2 N2 N1 -62.0(4) . .
Cu1 Cu2 N2 N1 -2.7(3) . .
I1 Cu2 N2 N1 43.4(4) . .
C3 C2 N3 C6 -1.0(8) . .
C3 C2 N3 C1 -179.5(5) . .
C5 C6 N3 C2 0.5(8) . .
C5 C6 N3 C1 179.0(5) . .
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 0.316 0.250 -0.215 139 41 ' '
2 0.816 0.250 -0.285 139 41 ' '
3 0.684 0.750 0.215 139 41 ' '
4 0.184 0.750 0.285 138 41 ' '
