#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:45:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180052 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/46/7034682.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_7034682
loop_
_publ_author_name
'Chen, Di-Ming'
'Ma, Jian-Gong'
'Cheng, Peng'
_publ_section_title
;
 Solvent-induced secondary building unit (SBU) variations in a series of
 Cu(ii) metal-organic frameworks derived from a bifunctional ligand.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8926
_journal_page_last               8931
_journal_paper_doi               10.1039/c5dt00994d
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C18 H12 Cl2 Cu4 N6 O6, Cl'
_chemical_formula_sum            'C18 H12 Cl3 Cu4 N6 O6'
_chemical_formula_weight         768.85
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-26
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4992)
;
_audit_update_record
;
2015-03-05 deposited with the CCDC.
2015-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.455(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3069(10)
_cell_length_b                   25.629(2)
_cell_length_c                   9.8560(8)
_cell_measurement_reflns_used    7809
_cell_measurement_temperature    133.2(5)
_cell_measurement_theta_max      28.7050
_cell_measurement_theta_min      3.5220
_cell_volume                     3360.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.2(5)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -10.00   85.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000   90.0000 95

  2 omega  -53.00   29.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -37.0000 -150.0000 82

  3 omega    5.00   78.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372 -129.0000 -157.7467 73

  4 omega  -51.00   32.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000   60.0000 83

  5 omega   -1.00   83.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   37.0000   30.0000 84

  6 omega    1.00   78.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 77

  7 omega    5.00   87.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000 -150.0000 82

  8 omega  -37.00   47.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000  -30.0000 84

  9 omega  -85.00  -27.00   1.0000   46.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  139.0000  -92.3262 58
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0435179500
_diffrn_orient_matrix_UB_12      -0.0104589500
_diffrn_orient_matrix_UB_13      0.0297917000
_diffrn_orient_matrix_UB_21      0.0246340000
_diffrn_orient_matrix_UB_22      -0.0244391000
_diffrn_orient_matrix_UB_23      0.0075677000
_diffrn_orient_matrix_UB_31      0.0186252500
_diffrn_orient_matrix_UB_32      0.0076440500
_diffrn_orient_matrix_UB_33      0.0650431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5904
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0330
_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)+(0.0520P)²+0.6100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                5597
_reflns_number_total             5904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00994d2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7034682--7034684.cif.'
_cod_database_code               7034682
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'C Cu'
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1(0.02) H9(0.021) H10(0.021) H12(0.021) H15(0.025) H16(0.03)
 H20(0.025) H25(0.018) H27(0.029) H28(0.03) H31(0.018) H3(0.02)
 Fixed X: H1(-0.7629) H9(-0.1623) H10(0.0509) H12(-0.8542) H15(-0.9057) H16(-
 0.0738) H20(-0.3261) H25(-0.8828) H27(-0.2405) H28(-0.9931) H31(-1.1256)
 H3(0.0251)
 Fixed Y: H1(-0.301) H9(-0.4051) H10(-0.5371) H12(-0.2242) H15(-0.3611) H16(-
 0.5289) H20(-0.4217) H25(-0.1403) H27(-0.5456) H28(-0.2841) H31(-0.2227) H3(-
 0.3824)
 Fixed Z: H1(-0.6762) H9(-0.8494) H10(-0.7926) H12(-0.6519) H15(-0.3509) H16(-
 0.6146) H20(-0.7937) H25(-0.51) H27(-0.5711) H28(-0.3282) H31(-0.4277) H3(-
 0.8031)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 '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_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu -0.71842(4) -0.48549(2) -0.38223(5) 0.01087(14) Uani 1 d . .
Cu3 Cu -0.54025(4) -0.54032(2) -0.44976(6) 0.01087(14) Uani 1 d . .
Cu6 Cu -0.61259(4) -0.45123(2) -0.64903(5) 0.01091(14) Uani 1 d . .
Cu8 Cu -1.23328(4) -0.11054(2) -0.39036(5) 0.01192(14) Uani 1 d . .
Cl1 Cl -1.32383(10) -0.18002(5) -0.45978(13) 0.0211(3) Uani 1 d . .
Cl4 Cl -0.68876(12) -0.15658(6) -0.56644(16) 0.0331(3) Uani 1 d . .
Cl6 Cl -0.69921(10) -0.45140(4) -0.13843(12) 0.0177(3) Uani 1 d . .
O2 O -0.7016(3) -0.39161(12) -0.6140(3) 0.0155(8) Uani 1 d . .
N4 N -0.9853(3) -0.19975(15) -0.4761(4) 0.0151(9) Uani 1 d . .
O5 O -0.6530(3) -0.55074(11) -0.3355(3) 0.0102(7) Uani 1 d . .
O8 O -0.5873(2) -0.46665(12) -0.4583(3) 0.0112(7) Uani 1 d . .
N9 N -1.3574(3) -0.07175(16) -0.3420(4) 0.0123(9) Uani 1 d . U
O1 O -0.4186(3) -0.52641(14) -0.5426(3) 0.0169(8) Uani 1 d . .
N6 N -0.8506(3) -0.51823(14) -0.3407(4) 0.0129(9) Uani 1 d . .
C7 C -0.8246(4) -0.33941(18) -0.5111(5) 0.0165(11) Uani 1 d . .
O3 O -0.7912(3) -0.42439(13) -0.4443(3) 0.0181(8) Uani 1 d . .
N11 N -0.0001(3) -0.46096(15) -0.7819(4) 0.0135(9) Uani 1 d . .
C2 C -0.2992(4) -0.48398(19) -0.6780(5) 0.0159(11) Uani 1 d . .
O4 O -0.4746(3) -0.47055(14) -0.7040(3) 0.0161(8) Uani 1 d . .
N1 N -0.5206(3) -0.61760(15) -0.4575(4) 0.0138(9) Uani 1 d . .
C1 C -0.8094(4) -0.29752(19) -0.6052(5) 0.0163(11) Uani 1 d . .
H1 H -0.7629 -0.3010 -0.6762 0.020 Uiso 1 calc R .
C9 C -0.1781(4) -0.4337(2) -0.7927(5) 0.0171(11) Uani 1 d . U
H9 H -0.1623 -0.4051 -0.8494 0.021 Uiso 1 calc R .
C10 C 0.0652(4) -0.5010(2) -0.8034(5) 0.0176(11) Uani 1 d . .
H10 H 0.0509 -0.5371 -0.7926 0.021 Uiso 1 calc R .
C12 C -0.8633(4) -0.25227(18) -0.5905(5) 0.0176(11) Uani 1 d . .
H12 H -0.8542 -0.2242 -0.6519 0.021 Uiso 1 calc R .
C15 C -0.8939(4) -0.3331(2) -0.4118(5) 0.0211(12) Uani 1 d . .
H15 H -0.9057 -0.3611 -0.3509 0.025 Uiso 1 calc R .
C16 C -0.1255(4) -0.5078(2) -0.6538(6) 0.0247(12) Uani 1 d . U
H16 H -0.0738 -0.5289 -0.6146 0.030 Uiso 1 calc R .
C20 C -0.2743(4) -0.4438(2) -0.7590(6) 0.0205(12) Uani 1 d . .
H20 H -0.3261 -0.4217 -0.7937 0.025 Uiso 1 calc R .
N21 N -1.1047(3) -0.14650(15) -0.4284(4) 0.0131(9) Uani 1 d . .
C23 C -0.1027(4) -0.46682(19) -0.7415(5) 0.0139(10) Uani 1 d . U
C25 C -0.9491(4) -0.14974(18) -0.4861(5) 0.0150(11) Uani 1 d . .
H25 H -0.8828 -0.1403 -0.5100 0.018 Uiso 1 calc R .
C27 C -0.2232(4) -0.5167(2) -0.6263(6) 0.0238(12) Uani 1 d . U
H27 H -0.2405 -0.5456 -0.5711 0.029 Uiso 1 calc R .
C28 C -0.9460(4) -0.2881(2) -0.3983(6) 0.0250(13) Uani 1 d . .
H28 H -0.9931 -0.2841 -0.3282 0.030 Uiso 1 calc R .
C31 C -1.0808(4) -0.19435(18) -0.4413(5) 0.0146(11) Uani 1 d . .
H31 H -1.1256 -0.2227 -0.4277 0.018 Uiso 1 calc R .
C34 C -0.7686(4) -0.38938(18) -0.5261(4) 0.0110(10) Uani 1 d . .
C37 C -0.4073(4) -0.49501(19) -0.6391(5) 0.0147(11) Uani 1 d . .
C40 C -0.9286(4) -0.24737(18) -0.4904(5) 0.0161(11) Uani 1 d . .
C3 C 0.0515(4) -0.4167(2) -0.8083(5) 0.0170(11) Uani 1 d . .
H3 H 0.0251 -0.3824 -0.8031 0.020 Uiso 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 0.0000 0.0000 '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'
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'
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
Cl6 Cu1 Cu3 108.86(4) . .
O5 Cu1 Cu3 42.06(10) . .
O5 Cu1 Cl6 92.16(10) . .
O5 Cu1 O8 84.55(14) . .
O5 Cu1 N6 88.95(15) . .
O8 Cu1 Cu3 44.28(9) . .
O8 Cu1 Cl6 101.78(10) . .
O8 Cu1 N6 165.80(15) . .
N6 Cu1 Cu3 125.60(11) . .
N6 Cu1 Cl6 91.05(12) . .
O3 Cu1 Cu3 137.63(11) . .
O3 Cu1 Cl6 93.30(11) . .
O3 Cu1 O5 173.88(15) . .
O3 Cu1 O8 97.01(14) . .
O3 Cu1 N6 88.21(16) . .
O5 Cu3 Cu1 42.56(9) . .
O5 Cu3 O8 84.67(13) . .
O5 Cu3 N1 89.39(15) . .
O8 Cu3 Cu1 43.90(10) . .
O8 Cu3 N1 168.35(15) . .
O1 Cu3 Cu1 137.65(11) . .
O1 Cu3 O5 172.34(14) . .
O1 Cu3 O8 94.13(15) . .
O1 Cu3 N1 93.05(16) . .
N1 Cu3 Cu1 127.43(12) . .
O2 Cu6 Cl6 116.29(11) . 2_544
O2 Cu6 O4 143.50(15) . .
O5 Cu6 Cl6 87.28(10) 2_544 2_544
O5 Cu6 O2 89.56(14) 2_544 .
O5 Cu6 O8 168.07(13) 2_544 .
O5 Cu6 O4 89.05(14) 2_544 .
O8 Cu6 Cl6 80.87(10) . 2_544
O8 Cu6 O2 94.51(14) . .
O8 Cu6 O4 94.26(14) . .
O4 Cu6 Cl6 100.08(11) . 2_544
O5 Cu8 Cl1 178.28(11) 3_455 .
O5 Cu8 N9 89.61(15) 3_455 .
O5 Cu8 N21 87.02(15) 3_455 .
N9 Cu8 Cl1 91.54(12) . .
N21 Cu8 Cl1 91.87(12) . .
N21 Cu8 N9 176.04(17) . .
Cu1 Cl6 Cu6 71.77(3) . 2_545
C34 O2 Cu6 126.5(3) . .
C25 N4 C40 126.6(4) . .
C31 N4 C25 105.1(4) . .
C31 N4 C40 128.1(4) . .
Cu1 O5 Cu8 112.03(16) . 3_545
Cu3 O5 Cu1 95.38(14) . .
Cu3 O5 Cu8 112.36(16) . 3_545
Cu6 O5 Cu1 108.75(15) 2_545 .
Cu6 O5 Cu3 110.98(16) 2_545 .
Cu6 O5 Cu8 115.53(16) 2_545 3_545
Cu1 O8 Cu3 91.83(13) . .
Cu6 O8 Cu1 106.47(15) . .
Cu6 O8 Cu3 106.29(15) . .
N6 N9 Cu8 116.4(3) 3_455 .
C3 N9 Cu8 136.9(4) 4_345 .
C3 N9 N6 106.7(4) 4_345 3_455
C37 O1 Cu3 126.9(3) . .
N9 N6 Cu1 118.3(3) 3_545 .
C10 N6 Cu1 132.4(3) 2_445 .
C10 N6 N9 109.1(4) 2_445 3_545
C1 C7 C34 119.9(5) . .
C15 C7 C1 118.8(4) . .
C15 C7 C34 121.2(4) . .
C34 O3 Cu1 131.3(3) . .
C10 N11 C23 125.2(4) . .
C3 N11 C10 105.8(4) . .
C3 N11 C23 129.0(4) . .
C20 C2 C27 119.1(5) . .
C20 C2 C37 122.6(5) . .
C27 C2 C37 118.3(4) . .
C37 O4 Cu6 129.5(3) . .
N21 N1 Cu3 114.6(3) 3_545 .
C25 N1 Cu3 137.4(4) 3_545 .
C25 N1 N21 108.0(4) 3_545 3_545
C12 C1 C7 118.6(5) . .
C20 C9 C23 118.1(5) . .
N6 C10 N11 108.6(4) 2_644 .
C40 C12 C1 120.6(5) . .
C28 C15 C7 121.6(5) . .
C27 C16 C23 118.4(5) . .
C2 C20 C9 122.5(5) . .
N1 N21 Cu8 119.8(3) 3_455 .
C31 N21 Cu8 133.1(4) . .
C31 N21 N1 106.9(4) . 3_455
C9 C23 N11 120.9(4) . .
C9 C23 C16 120.9(5) . .
C16 C23 N11 118.1(4) . .
N1 C25 N4 108.5(5) 3_455 .
C16 C27 C2 121.0(5) . .
C15 C28 C40 118.4(5) . .
N21 C31 N4 111.6(4) . .
O2 C34 C7 118.1(4) . .
O3 C34 O2 126.7(4) . .
O3 C34 C7 115.1(4) . .
O1 C37 C2 116.1(4) . .
O4 C37 O1 127.4(5) . .
O4 C37 C2 116.4(4) . .
C12 C40 N4 120.2(4) . .
C12 C40 C28 121.8(4) . .
C28 C40 N4 118.0(4) . .
N9 C3 N11 109.9(4) 4_644 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cu3 2.8493(8) .
Cu1 Cl6 2.5635(13) .
Cu1 O5 1.936(3) .
Cu1 O8 1.977(3) .
Cu1 N6 2.000(4) .
Cu1 O3 1.932(3) .
Cu3 O5 1.917(4) .
Cu3 O8 1.990(3) .
Cu3 O1 1.913(3) .
Cu3 N1 2.000(4) .
Cu6 Cl6 2.7520(13) 2_544
Cu6 O2 1.969(3) .
Cu6 O5 1.902(3) 2_544
Cu6 O8 1.942(3) .
Cu6 O4 1.990(4) .
Cu8 Cl1 2.2469(13) .
Cu8 O5 1.938(3) 3_455
Cu8 N9 1.996(4) .
Cu8 N21 1.987(4) .
Cl6 Cu6 2.7519(13) 2_545
O2 C34 1.261(6) .
N4 C25 1.374(6) .
N4 C31 1.332(6) .
N4 C40 1.444(6) .
O5 Cu6 1.902(3) 2_545
O5 Cu8 1.938(3) 3_545
N9 N6 1.375(6) 3_455
N9 C3 1.298(7) 4_345
O1 C37 1.258(6) .
N6 N9 1.375(6) 3_545
N6 C10 1.287(7) 2_445
C7 C1 1.437(7) .
C7 C15 1.371(7) .
C7 C34 1.491(7) .
O3 C34 1.248(6) .
N11 C10 1.365(7) .
N11 C23 1.439(7) .
N11 C3 1.355(6) .
C2 C20 1.350(7) .
C2 C27 1.400(7) .
C2 C37 1.524(7) .
O4 C37 1.255(6) .
N1 N21 1.378(6) 3_545
N1 C25 1.295(6) 3_545
C1 C12 1.374(7) .
C9 C20 1.355(8) .
C9 C23 1.398(7) .
C10 N6 1.287(7) 2_644
C12 C40 1.337(8) .
C15 C28 1.355(7) .
C16 C23 1.399(7) .
C16 C27 1.354(8) .
N21 N1 1.378(6) 3_455
N21 C31 1.274(6) .
C25 N1 1.295(6) 3_455
C28 C40 1.406(7) .
C3 N9 1.298(7) 4_644
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 0.041 0.750 0.112 579 107 ' '
2 0.483 0.250 0.171 579 107 ' '
3 0.028 0.390 0.381 10 8 ' '
4 0.528 0.890 0.381 10 8 ' '
5 0.028 0.610 0.881 10 8 ' '
6 0.528 0.110 0.881 10 8 ' '
