#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032807.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_7032807
loop_
_publ_author_name
'Zhang, Liyan'
'Sun, Liying'
'Li, Xinyuan'
'Tian, Yulan'
'Yuan, Guozan'
_publ_section_title
;
 Five 8-hydroxyquinolinate-based coordination polymers with tunable
 structures and photoluminescent properties for sensing nitroaromatics.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              401
_journal_page_last               410
_journal_paper_doi               10.1039/c4dt02897j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C60 H42 Cd2 N9 O3'
_chemical_formula_weight         1161.82
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-10-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   30.7574(16)
_cell_length_b                   30.7574(16)
_cell_length_c                   12.1006(12)
_cell_measurement_reflns_used    6895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.63
_cell_volume                     9913.7(12)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20753
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.274
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       bar
_exptl_crystal_F_000             3510
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
;
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0526P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4106
_reflns_number_total             5015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02897j2.cif
_cod_data_source_block           platon-sr
_cod_depositor_comments
'Adding full bibliography for 7032803--7032807.cif.'
_cod_original_cell_volume        9913.7(14)
_cod_database_code               7032807
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.916
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=Sof(C17A)=
 Sof(H17A)=1-FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(1)
3.a Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C20A(H20A), C19A(H19A), C18A(H18A), C17A(H17A)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.1667 0.1667 0.1667 0.03151(8) Uani 1 2 d S T P . .
O1 O -0.16329(5) 0.09675(5) 0.16107(12) 0.0385(3) Uani 1 1 d . . . . .
N1 N -0.23138(6) 0.10724(6) 0.28348(16) 0.0399(4) Uani 1 1 d . . . . .
C1 C -0.27171(13) 0.15673(13) 0.3151(3) 0.0936(13) Uani 1 1 d . . . . .
H1A H -0.2493 0.1762 0.2567 0.140 Uiso 1 1 calc R . . . .
H1B H -0.2641 0.1770 0.3803 0.140 Uiso 1 1 calc R . . . .
H1C H -0.3057 0.1455 0.2929 0.140 Uiso 1 1 calc R . . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.02467(9) Uani 1 6 d S T P . .
N2 N -0.05645(6) 0.01495(6) 0.10547(14) 0.0335(4) Uani 1 1 d . . . . .
C2 C -0.26567(10) 0.11221(10) 0.3390(2) 0.0605(7) Uani 1 1 d . . . . .
N3 N -0.30362(8) -0.11170(8) 0.67838(17) 0.0531(5) Uani 1 1 d . . . . .
C3 C -0.29515(13) 0.07732(12) 0.4201(3) 0.0913(13) Uani 1 1 d . . . . .
H3 H -0.3196 0.0810 0.4572 0.110 Uiso 1 1 calc R . . . .
C4 C -0.28810(12) 0.03831(12) 0.4446(3) 0.0821(11) Uani 1 1 d . . . . .
H4 H -0.3074 0.0157 0.4995 0.099 Uiso 1 1 calc R . . . .
C5 C -0.25178(8) 0.03171(8) 0.3876(2) 0.0445(5) Uani 1 1 d . . . . .
C6 C -0.22456(7) 0.06759(7) 0.30480(17) 0.0339(4) Uani 1 1 d . . . . .
C7 C -0.18620(7) 0.06480(7) 0.23878(16) 0.0305(4) Uani 1 1 d . . . . .
C8 C -0.17525(7) 0.02678(7) 0.26643(17) 0.0331(4) Uani 1 1 d . . . . .
C9 C -0.20229(8) -0.00715(8) 0.35160(18) 0.0425(5) Uani 1 1 d . . . . .
H9 H -0.1942 -0.0318 0.3684 0.051 Uiso 1 1 calc R . . . .
C10 C -0.23969(9) -0.00647(8) 0.4116(2) 0.0460(6) Uani 1 1 d . . . . .
C11 C -0.13442(7) 0.02338(7) 0.20984(17) 0.0324(4) Uani 1 1 d . . . . .
C12 C -0.12026(8) 0.03849(7) 0.10065(17) 0.0359(4) Uani 1 1 d . . . . .
H12 H -0.1366 0.0518 0.0601 0.043 Uiso 1 1 calc R . . . .
C13 C -0.08218(8) 0.03374(8) 0.05287(18) 0.0371(5) Uani 1 1 d . . . . .
H13 H -0.0737 0.0441 -0.0200 0.045 Uiso 1 1 calc R . . . .
C14 C -0.07029(8) 0.00037(9) 0.2090(2) 0.0447(5) Uani 1 1 d . . . . .
H14 H -0.0536 -0.0131 0.2473 0.054 Uiso 1 1 calc R . . . .
C15 C -0.10777(9) 0.00388(9) 0.2637(2) 0.0461(6) Uani 1 1 d . . . . .
H15 H -0.1153 -0.0068 0.3367 0.055 Uiso 1 1 calc R . . . .
C16 C -0.26355(9) -0.04299(9) 0.5027(2) 0.0492(6) Uani 1 1 d . . . . .
C17 C -0.23155(12) -0.04956(13) 0.5787(3) 0.0599(10) Uani 0.770(3) 1 d . . . A
1
H17 H -0.1968 -0.0309 0.5712 0.072 Uiso 0.770(3) 1 calc R . . A 1
C18 C -0.25286(13) -0.08384(13) 0.6626(3) 0.0605(10) Uani 0.770(3) 1 d . . . A
1
H18 H -0.2319 -0.0883 0.7108 0.073 Uiso 0.770(3) 1 calc R . . A 1
C19 C -0.33148(13) -0.10397(14) 0.6119(3) 0.0576(10) Uani 0.770(3) 1 d . . . A
1
H19 H -0.3660 -0.1218 0.6235 0.069 Uiso 0.770(3) 1 calc R . . A 1
C20 C -0.31343(13) -0.07065(14) 0.5237(3) 0.0603(10) Uani 0.770(3) 1 d . . . A
1
H20 H -0.3360 -0.0673 0.4783 0.072 Uiso 0.770(3) 1 calc R . . A 1
C20A C -0.2817(5) -0.0965(4) 0.4828(10) 0.070(4) Uani 0.230(3) 1 d . . . A 2
H20A H -0.2800 -0.1086 0.4134 0.084 Uiso 0.230(3) 1 calc R . . A 2
C19A C -0.3006(5) -0.1265(5) 0.5696(10) 0.069(4) Uani 0.230(3) 1 d . . . A 2
H19A H -0.3130 -0.1606 0.5577 0.083 Uiso 0.230(3) 1 calc R . . A 2
C18A C -0.2989(6) -0.0684(6) 0.6779(10) 0.075(4) Uani 0.230(3) 1 d . . . A 2
H18A H -0.3116 -0.0601 0.7390 0.090 Uiso 0.230(3) 1 calc R . . A 2
C17A C -0.2770(6) -0.0320(5) 0.5971(11) 0.072(4) Uani 0.230(3) 1 d . . . A 2
H17A H -0.2719 0.0001 0.6093 0.086 Uiso 0.230(3) 1 calc R . . A 2
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'
Cd Cd -0.8075 1.2024 '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
O1 Cd1 O1 180.00(7) 13_455 .
O1 Cd1 N1 107.56(5) . 13_455
O1 Cd1 N1 72.44(5) . .
O1 Cd1 N1 72.44(5) 13_455 13_455
O1 Cd1 N1 107.56(5) 13_455 .
O1 Cd1 N3 88.30(6) 13_455 5_454
O1 Cd1 N3 88.30(6) . 11_556
O1 Cd1 N3 91.70(6) . 5_454
O1 Cd1 N3 91.70(6) 13_455 11_556
N1 Cd1 N1 180.0 13_455 .
N1 Cd1 N3 88.14(7) . 11_556
N1 Cd1 N3 91.86(7) . 5_454
N1 Cd1 N3 88.14(7) 13_455 5_454
N1 Cd1 N3 91.86(7) 13_455 11_556
N3 Cd1 N3 180.0 5_454 11_556
C7 O1 Cd1 116.59(11) . .
C2 N1 Cd1 128.47(15) . .
C2 N1 C6 119.76(19) . .
C6 N1 Cd1 110.88(12) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
N2 Cd2 N2 93.89(6) 2 .
N2 Cd2 N2 180.0 . 10
N2 Cd2 N2 93.89(6) 3 .
N2 Cd2 N2 86.11(6) 2 10
N2 Cd2 N2 180.00(10) 11 2
N2 Cd2 N2 93.89(6) 11 12
N2 Cd2 N2 86.11(6) 12 .
N2 Cd2 N2 86.11(6) 3 10
N2 Cd2 N2 93.89(6) 11 10
N2 Cd2 N2 86.11(6) 11 3
N2 Cd2 N2 93.89(6) 12 10
N2 Cd2 N2 180.00(15) 12 3
N2 Cd2 N2 86.11(6) 2 12
N2 Cd2 N2 86.11(6) 11 .
N2 Cd2 N2 93.89(6) 2 3
C13 N2 Cd2 118.08(13) . .
C14 N2 Cd2 125.67(13) . .
C14 N2 C13 115.62(17) . .
N1 C2 C1 118.6(2) . .
N1 C2 C3 121.0(2) . .
C3 C2 C1 120.4(2) . .
C18 N3 Cd1 117.89(19) . 9_445
C19 N3 Cd1 124.85(18) . 9_445
C19 N3 C18 117.1(2) . .
C19A N3 Cd1 124.7(5) . 9_445
C18A N3 Cd1 123.6(5) . 9_445
C18A N3 C19A 110.2(7) . .
C2 C3 H3 119.9 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 119.9 . .
C3 C4 H4 119.7 . .
C3 C4 C5 120.6(2) . .
C5 C4 H4 119.7 . .
C4 C5 C6 115.9(2) . .
C4 C5 C10 124.7(2) . .
C6 C5 C10 119.36(18) . .
N1 C6 C5 122.50(18) . .
N1 C6 C7 116.04(17) . .
C5 C6 C7 121.44(18) . .
O1 C7 C6 120.31(17) . .
O1 C7 C8 122.71(17) . .
C8 C7 C6 116.97(17) . .
C7 C8 C11 120.82(17) . .
C9 C8 C7 119.45(17) . .
C9 C8 C11 119.69(17) . .
C8 C9 H9 117.7 . .
C10 C9 C8 124.58(19) . .
C10 C9 H9 117.7 . .
C5 C10 C16 122.79(19) . .
C9 C10 C5 118.08(19) . .
C9 C10 C16 119.0(2) . .
C12 C11 C8 123.30(17) . .
C15 C11 C8 121.05(18) . .
C15 C11 C12 115.64(18) . .
C11 C12 H12 119.9 . .
C13 C12 C11 120.13(19) . .
C13 C12 H12 119.9 . .
N2 C13 C12 123.97(19) . .
N2 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
N2 C14 H14 117.8 . .
N2 C14 C15 124.4(2) . .
C15 C14 H14 117.8 . .
C11 C15 H15 119.9 . .
C14 C15 C11 120.2(2) . .
C14 C15 H15 119.9 . .
C17 C16 C10 118.0(2) . .
C20 C16 C10 126.3(3) . .
C20 C16 C17 115.6(2) . .
C20A C16 C10 119.6(5) . .
C17A C16 C10 123.5(5) . .
C17A C16 C20A 116.0(7) . .
C16 C17 H17 120.5 . .
C18 C17 C16 119.0(3) . .
C18 C17 H17 120.5 . .
N3 C18 C17 122.8(3) . .
N3 C18 H18 118.6 . .
C17 C18 H18 118.6 . .
N3 C19 H19 117.9 . .
N3 C19 C20 124.2(3) . .
C20 C19 H19 117.9 . .
C16 C20 C19 121.1(3) . .
C16 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C16 C20A H20A 122.0 . .
C19A C20A C16 116.0(10) . .
C19A C20A H20A 122.0 . .
N3 C19A H19A 116.9 . .
C20A C19A N3 126.2(10) . .
C20A C19A H19A 116.9 . .
N3 C18A H18A 116.2 . .
N3 C18A C17A 127.6(11) . .
C17A C18A H18A 116.2 . .
C16 C17A C18A 119.6(10) . .
C16 C17A H17A 120.2 . .
C18A C17A H17A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.2054(13) 13_455
Cd1 O1 2.2052(13) .
Cd1 N1 2.3795(17) 13_455
Cd1 N1 2.3796(17) .
Cd1 N3 2.3799(19) 5_454
Cd1 N3 2.3799(19) 11_556
O1 C7 1.286(2) .
N1 C2 1.322(3) .
N1 C6 1.361(2) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 C2 1.499(4) .
Cd2 N2 2.3778(15) .
Cd2 N2 2.3777(15) 3
Cd2 N2 2.3778(15) 10
Cd2 N2 2.3776(15) 2
Cd2 N2 2.3776(15) 11
Cd2 N2 2.3777(15) 12
N2 C13 1.350(3) .
N2 C14 1.327(3) .
C2 C3 1.402(4) .
N3 Cd1 2.3800(19) 9_445
N3 C18 1.368(4) .
N3 C19 1.281(4) .
N3 C19A 1.412(12) .
N3 C18A 1.266(15) .
C3 H3 0.9300 .
C3 C4 1.355(4) .
C4 H4 0.9300 .
C4 C5 1.411(3) .
C5 C6 1.414(3) .
C5 C10 1.428(3) .
C6 C7 1.462(3) .
C7 C8 1.410(3) .
C8 C9 1.405(3) .
C8 C11 1.479(3) .
C9 H9 0.9300 .
C9 C10 1.369(3) .
C10 C16 1.480(3) .
C11 C12 1.396(3) .
C11 C15 1.396(3) .
C12 H12 0.9300 .
C12 C13 1.378(3) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C14 C15 1.380(3) .
C15 H15 0.9300 .
C16 C17 1.433(4) .
C16 C20 1.356(4) .
C16 C20A 1.471(12) .
C16 C17A 1.316(13) .
C17 H17 0.9300 .
C17 C18 1.371(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C19 C20 1.389(4) .
C20 H20 0.9300 .
C20A H20A 0.9300 .
C20A C19A 1.325(15) .
C19A H19A 0.9300 .
C18A H18A 0.9300 .
C18A C17A 1.382(16) .
C17A H17A 0.9300 .
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
Cd1 O1 C7 C6 18.4(2) .
Cd1 O1 C7 C8 -160.03(15) .
Cd1 N1 C2 C1 10.8(4) .
Cd1 N1 C2 C3 -167.9(3) .
Cd1 N1 C6 C5 167.89(17) .
Cd1 N1 C6 C7 -10.5(2) .
Cd1 N3 C18 C17 -177.4(3) 9_445
Cd1 N3 C19 C20 178.0(3) 9_445
Cd1 N3 C19A C20A -176.0(12) 9_445
Cd1 N3 C18A C17A 172.3(12) 9_445
O1 C7 C8 C9 -179.3(2) .
O1 C7 C8 C11 3.1(3) .
N1 C2 C3 C4 1.4(6) .
N1 C6 C7 O1 -4.3(3) .
N1 C6 C7 C8 174.27(19) .
C1 C2 C3 C4 -177.2(4) .
Cd2 N2 C13 C12 171.88(16) .
Cd2 N2 C14 C15 -171.42(19) .
N2 C14 C15 C11 0.7(4) .
C2 N1 C6 C5 -2.2(4) .
C2 N1 C6 C7 179.4(2) .
C2 C3 C4 C5 -1.2(6) .
N3 C19 C20 C16 -0.8(6) .
N3 C18A C17A C16 8(2) .
C3 C4 C5 C6 -0.6(5) .
C3 C4 C5 C10 176.3(3) .
C4 C5 C6 N1 2.3(4) .
C4 C5 C6 C7 -179.3(3) .
C4 C5 C10 C9 -177.8(3) .
C4 C5 C10 C16 -1.7(4) .
C5 C6 C7 O1 177.3(2) .
C5 C6 C7 C8 -4.1(3) .
C5 C10 C16 C17 -129.5(3) .
C5 C10 C16 C20 49.0(4) .
C5 C10 C16 C20A 134.4(7) .
C5 C10 C16 C17A -34.4(9) .
C6 N1 C2 C1 179.0(3) .
C6 N1 C2 C3 0.3(4) .
C6 C5 C10 C9 -0.9(4) .
C6 C5 C10 C16 175.1(2) .
C6 C7 C8 C9 2.2(3) .
C6 C7 C8 C11 -175.43(18) .
C7 C8 C9 C10 0.2(4) .
C7 C8 C11 C12 -30.6(3) .
C7 C8 C11 C15 150.2(2) .
C8 C9 C10 C5 -1.0(4) .
C8 C9 C10 C16 -177.2(2) .
C8 C11 C12 C13 -179.32(18) .
C8 C11 C15 C14 179.1(2) .
C9 C8 C11 C12 151.7(2) .
C9 C8 C11 C15 -27.5(3) .
C9 C10 C16 C17 46.5(4) .
C9 C10 C16 C20 -135.0(3) .
C9 C10 C16 C20A -49.6(8) .
C9 C10 C16 C17A 141.7(9) .
C10 C5 C6 N1 -174.8(2) .
C10 C5 C6 C7 3.5(3) .
C10 C16 C17 C18 -178.9(3) .
C10 C16 C20 C19 179.8(3) .
C10 C16 C20A C19A 177.1(10) .
C10 C16 C17A C18A -179.7(10) .
C11 C8 C9 C10 177.9(2) .
C11 C12 C13 N2 -0.1(3) .
C12 C11 C15 C14 -0.2(3) .
C13 N2 C14 C15 -0.8(3) .
C14 N2 C13 C12 0.5(3) .
C15 C11 C12 C13 -0.1(3) .
C16 C17 C18 N3 -1.1(6) .
C16 C20A C19A N3 -2(2) .
C17 C16 C20 C19 -1.7(5) .
C17 C16 C20A C19A 59.7(12) .
C17 C16 C17A C18A -63.4(13) .
C18 N3 C19 C20 2.3(6) .
C18 N3 C19A C20A -58.7(15) .
C18 N3 C18A C17A 54.6(16) .
C19 N3 C18 C17 -1.3(5) .
C19 N3 C19A C20A 65.6(14) .
C19 N3 C18A C17A -72.4(15) .
C20 C16 C17 C18 2.5(5) .
C20 C16 C20A C19A -61.9(12) .
C20 C16 C17A C18A 61.4(13) .
C20A C16 C17 C18 -59.8(6) .
C20A C16 C20 C19 67.4(6) .
C20A C16 C17A C18A 11.2(18) .
C19A N3 C18 C17 58.4(6) .
C19A N3 C19 C20 -63.9(7) .
C19A N3 C18A C17A -22(2) .
C18A N3 C18 C17 -54.0(7) .
C18A N3 C19 C20 64.7(7) .
C18A N3 C19A C20A 18.1(19) .
C17A C16 C17 C18 59.0(7) .
C17A C16 C20 C19 -65.2(7) .
C17A C16 C20A C19A -13.3(17) .
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 0.000 0.000 0.500 966 183 ' '
2 0.333 0.667 0.166 955 182 ' '
3 -0.333 0.333 0.833 952 181 ' '
