#------------------------------------------------------------------------------
#$Date: 2018-03-16 05:50:18 +0200 (Fri, 16 Mar 2018) $
#$Revision: 206969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045868.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_7045868
loop_
_publ_author_name
'Fraser, Hector'
'Nichol, Gary Stephen'
'Uhrin, Dusan'
'Nielsen, Ulla Gro'
'Evangelisti, Marco'
'Schnack, Jürgen'
'Brechin, Euan K.'
_publ_section_title
;
 Order in disorder: solution and solid-state studies of [MIII2MII5] wheels
 (MIII = Cr, Al; MII = Ni, Zn)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT00685G
_journal_year                    2018
_chemical_formula_moiety
'C72 H72 Cr2 N12 Ni5 O12, 4(Cl1 O4), 3.5 C H4 O'
_chemical_formula_sum            'C79 H100 Cl4 Cr2 N12 Ni5 O35'
_chemical_formula_weight         2317.05
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2016-04-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-01-24 deposited with the CCDC.
2018-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.6131(3)
_cell_length_b                   14.6131(3)
_cell_length_c                   37.2857(9)
_cell_measurement_reflns_used    7987
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.181
_cell_measurement_theta_min      2.714
_cell_volume                     6895.4(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       APE2
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            26509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         1.638
_diffrn_source                   Mo
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0665 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.7879.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             3582
_exptl_crystal_recrystallization_method
'The material was recrystallised from methanol by hydrothermal bomb'
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.1
_platon_squeeze_details          '3.5 MeOH per asymmetric unit'
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0548
_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)+(0.0985P)²+35.3976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2044
_reflns_number_total             2823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00685g2.cif
_cod_data_source_block           1
_cod_database_code               7045868
_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   0.870
_shelx_estimated_absorpt_t_min   0.654
_platon_squeeze_void_probe_radius 1.20
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Shared sites
{Ni1, Cr1}
3. Uiso/Uaniso restraints and constraints
Uanis(Ni1) = Uanis(Cr1)
4. Others
 Fixed Sof: Ni1(0.66666) Cr1(0.33333)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12A,H12B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-04-11
_olex2_date_sample_submission    2016-04-11
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 527o
_olex2_submission_special_instructions 'No special instructions were received'
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
Ni1 Ni 0.23781(5) 0.17471(5) 0.50268(2) 0.0353(2) Uani 0.6667 1 d . . . A 1
Ni2 Ni 0.0000 0.0000 0.5000 0.0351(4) Uani 1 6 d S T P A .
Cr1 Cr 0.23781(5) 0.17471(5) 0.50268(2) 0.0353(2) Uani 0.3333 1 d . . . A 2
O1 O 0.1371(2) 0.0358(2) 0.52758(9) 0.0347(7) Uani 1 1 d . . . . .
O2 O 0.2671(3) 0.0779(2) 0.47475(9) 0.0430(8) Uani 1 1 d . . . . .
N1 N 0.3267(3) 0.1870(3) 0.54677(11) 0.0452(10) Uani 1 1 d . . . . .
N2 N 0.3497(3) 0.2825(3) 0.46906(11) 0.0421(9) Uani 1 1 d . . . . .
C1 C 0.4284(4) 0.2551(4) 0.55237(15) 0.0506(13) Uani 1 1 d . . . . .
H1 H 0.4691 0.3006 0.5334 0.061 Uiso 1 1 calc R . . . .
C2 C 0.4768(5) 0.2621(5) 0.58476(18) 0.0612(15) Uani 1 1 d . . . . .
H2 H 0.5497 0.3117 0.5880 0.073 Uiso 1 1 calc R . . . .
C3 C 0.4181(5) 0.1962(5) 0.61246(17) 0.0637(16) Uani 1 1 d . . . . .
H3 H 0.4494 0.2015 0.6353 0.076 Uiso 1 1 calc R . . . .
C4 C 0.3120(5) 0.1217(5) 0.60649(15) 0.0581(14) Uani 1 1 d . . . . .
H4 H 0.2705 0.0736 0.6248 0.070 Uiso 1 1 calc R . . . .
C5 C 0.2691(4) 0.1195(4) 0.57364(14) 0.0463(12) Uani 1 1 d . . . . .
C6 C 0.1546(4) 0.0431(4) 0.56523(14) 0.0447(12) Uani 1 1 d . . . . .
H6A H 0.1348 -0.0275 0.5749 0.054 Uiso 1 1 calc R . . . .
H6B H 0.1096 0.0672 0.5769 0.054 Uiso 1 1 calc R . . . .
C7 C 0.3867(4) 0.3871(4) 0.46781(15) 0.0487(12) Uani 1 1 d . . . . .
H7 H 0.3618 0.4180 0.4848 0.058 Uiso 1 1 calc R . . . .
C8 C 0.4597(4) 0.4510(4) 0.44252(16) 0.0567(14) Uani 1 1 d . . . . .
H8 H 0.4841 0.5246 0.4419 0.068 Uiso 1 1 calc R . . . .
C9 C 0.4967(5) 0.4069(5) 0.41826(17) 0.0614(16) Uani 1 1 d . . . . .
H9 H 0.5474 0.4501 0.4008 0.074 Uiso 1 1 calc R . . . .
C10 C 0.4602(4) 0.2990(4) 0.41909(15) 0.0560(14) Uani 1 1 d . . . . .
H10 H 0.4853 0.2676 0.4024 0.067 Uiso 1 1 calc R . . . .
C11 C 0.3862(4) 0.2382(4) 0.44494(14) 0.0448(11) Uani 1 1 d . . . . .
C12 C 0.3431(4) 0.1205(4) 0.44819(15) 0.0501(13) Uani 1 1 d . . . . .
H12A H 0.3118 0.0859 0.4250 0.060 Uiso 1 1 calc R . . . .
H12B H 0.4014 0.1070 0.4539 0.060 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6667 0.3333 0.48984(9) 0.0754(8) Uani 1 3 d S T P . .
O3 O 0.6667 0.3333 0.4510(3) 0.135(4) Uani 1 3 d S T P . .
O4 O 0.5924(4) 0.2282(4) 0.50044(18) 0.0971(18) Uani 1 1 d . . . . .
Cl2 Cl 0.0000 0.0000 0.65606(7) 0.0758(8) Uani 1 3 d S T P . .
O5 O 0.0000 0.0000 0.6930(2) 0.092(3) Uani 1 3 d S T P . .
O6 O 0.0686(6) 0.1045(5) 0.64347(17) 0.120(2) 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 0.0033 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'
Cr Cr 0.3209 0.6236 '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'
Ni Ni 0.3393 1.1124 '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
O1 Ni1 O1 82.32(16) . 12_556
O1 Ni1 N1 80.33(15) . .
O2 Ni1 O1 99.03(14) 12_556 .
O2 Ni1 O1 92.68(14) . 12_556
O2 Ni1 O1 80.42(13) . .
O2 Ni1 O1 78.01(13) 12_556 12_556
O2 Ni1 O2 170.64(13) . 12_556
O2 Ni1 N1 91.54(15) 12_556 .
O2 Ni1 N1 97.56(15) . .
O2 Ni1 N2 81.46(15) . .
O2 Ni1 N2 98.96(16) 12_556 .
N1 Ni1 O1 158.05(15) . 12_556
N2 Ni1 O1 161.87(14) . .
N2 Ni1 O1 99.28(14) . 12_556
N2 Ni1 N1 101.40(17) . .
O1 Ni2 O1 180.0 10_556 .
O1 Ni2 O1 97.51(11) 10_556 11_556
O1 Ni2 O1 82.49(11) 10_556 2
O1 Ni2 O1 82.49(11) 11_556 .
O1 Ni2 O1 82.49(11) 11_556 3
O1 Ni2 O1 82.49(11) 10_556 3
O1 Ni2 O1 97.51(11) 2 .
O1 Ni2 O1 180.00(15) 11_556 2
O1 Ni2 O1 97.51(11) 10_556 12_556
O1 Ni2 O1 82.49(11) 12_556 .
O1 Ni2 O1 97.51(11) 3 .
O1 Ni2 O1 82.49(11) 2 12_556
O1 Ni2 O1 97.51(11) 11_556 12_556
O1 Ni2 O1 180.00(14) 12_556 3
O1 Ni2 O1 97.51(11) 2 3
O1 Cr1 O1 82.32(16) . 12_556
O1 Cr1 N1 80.33(15) . .
O2 Cr1 O1 80.42(13) . .
O2 Cr1 O1 99.03(14) 12_556 .
O2 Cr1 O1 78.01(13) 12_556 12_556
O2 Cr1 O1 92.68(14) . 12_556
O2 Cr1 O2 170.64(13) . 12_556
O2 Cr1 N1 91.54(15) 12_556 .
O2 Cr1 N1 97.56(15) . .
O2 Cr1 N2 98.96(16) 12_556 .
O2 Cr1 N2 81.46(15) . .
N1 Cr1 O1 158.05(15) . 12_556
N2 Cr1 O1 161.87(14) . .
N2 Cr1 O1 99.28(14) . 12_556
N2 Cr1 N1 101.40(17) . .
Ni1 O1 Ni1 97.62(13) . 11_556
Ni1 O1 Ni2 98.67(13) . .
Ni2 O1 Ni1 96.42(13) . 11_556
Ni2 O1 Cr1 96.42(13) . 11_556
Cr1 O1 Ni2 98.67(13) . .
Cr1 O1 Cr1 97.62(13) . 11_556
C6 O1 Ni1 111.2(3) . .
C6 O1 Ni1 118.7(3) . 11_556
C6 O1 Ni2 128.6(3) . .
C6 O1 Cr1 118.7(3) . 11_556
C6 O1 Cr1 111.2(3) . .
Ni1 O2 Ni1 103.93(15) . 11_556
Cr1 O2 Cr1 103.93(15) . 11_556
C12 O2 Ni1 118.0(3) . .
C12 O2 Ni1 137.9(3) . 11_556
C12 O2 Cr1 118.0(3) . .
C12 O2 Cr1 137.9(3) . 11_556
C1 N1 Ni1 128.0(4) . .
C1 N1 Cr1 128.0(4) . .
C1 N1 C5 118.8(5) . .
C5 N1 Ni1 113.1(3) . .
C5 N1 Cr1 113.1(3) . .
C7 N2 Ni1 127.7(4) . .
C7 N2 Cr1 127.7(4) . .
C7 N2 C11 119.2(4) . .
C11 N2 Ni1 113.1(3) . .
C11 N2 Cr1 113.1(3) . .
N1 C1 H1 118.8 . .
N1 C1 C2 122.3(5) . .
C2 C1 H1 118.8 . .
C1 C2 H2 120.4 . .
C1 C2 C3 119.2(6) . .
C3 C2 H2 120.4 . .
C2 C3 H3 120.5 . .
C2 C3 C4 119.0(5) . .
C4 C3 H3 120.5 . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.6(6) . .
C5 C4 H4 120.7 . .
N1 C5 C4 122.1(5) . .
N1 C5 C6 116.0(4) . .
C4 C5 C6 121.9(5) . .
O1 C6 C5 110.7(4) . .
O1 C6 H6A 109.5 . .
O1 C6 H6B 109.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
N2 C7 H7 119.1 . .
N2 C7 C8 121.9(5) . .
C8 C7 H7 119.1 . .
C7 C8 H8 120.4 . .
C9 C8 C7 119.2(5) . .
C9 C8 H8 120.4 . .
C8 C9 H9 120.0 . .
C8 C9 C10 120.1(5) . .
C10 C9 H9 120.0 . .
C9 C10 H10 120.8 . .
C11 C10 C9 118.5(5) . .
C11 C10 H10 120.8 . .
N2 C11 C10 121.2(5) . .
N2 C11 C12 116.6(4) . .
C10 C11 C12 122.1(5) . .
O2 C12 C11 110.7(4) . .
O2 C12 H12A 109.5 . .
O2 C12 H12B 109.5 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 108.1 . .
O4 Cl1 O3 106.1(3) 2_655 .
O4 Cl1 O3 106.1(3) 3_665 .
O4 Cl1 O3 106.1(3) . .
O4 Cl1 O4 112.6(3) 2_655 .
O4 Cl1 O4 112.6(3) 2_655 3_665
O4 Cl1 O4 112.6(3) . 3_665
O5 Cl2 O6 109.2(3) . 3
O5 Cl2 O6 109.3(3) . 2
O5 Cl2 O6 109.3(3) . .
O6 Cl2 O6 109.7(3) . 3
O6 Cl2 O6 109.7(3) 2 3
O6 Cl2 O6 109.7(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O1 2.040(3) .
Ni1 O1 2.111(3) 12_556
Ni1 O2 1.999(3) 12_556
Ni1 O2 1.968(3) .
Ni1 N1 2.047(4) .
Ni1 N2 2.037(4) .
Ni2 O1 2.073(3) 11_556
Ni2 O1 2.073(3) 12_556
Ni2 O1 2.073(3) .
Ni2 O1 2.073(3) 3
Ni2 O1 2.073(3) 10_556
Ni2 O1 2.073(3) 2
Cr1 O1 2.111(3) 12_556
Cr1 O1 2.040(3) .
Cr1 O2 1.968(3) .
Cr1 O2 1.999(3) 12_556
Cr1 N1 2.047(4) .
Cr1 N2 2.037(4) .
O1 Ni1 2.111(3) 11_556
O1 Cr1 2.111(3) 11_556
O1 C6 1.422(6) .
O2 Ni1 1.999(3) 11_556
O2 Cr1 1.999(3) 11_556
O2 C12 1.382(6) .
N1 C1 1.328(7) .
N1 C5 1.362(7) .
N2 C7 1.343(6) .
N2 C11 1.363(6) .
C1 H1 0.9500 .
C1 C2 1.378(8) .
C2 H2 0.9500 .
C2 C3 1.380(9) .
C3 H3 0.9500 .
C3 C4 1.397(8) .
C4 H4 0.9500 .
C4 C5 1.369(8) .
C5 C6 1.508(7) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 0.9500 .
C7 C8 1.380(8) .
C8 H8 0.9500 .
C8 C9 1.369(9) .
C9 H9 0.9500 .
C9 C10 1.389(8) .
C10 H10 0.9500 .
C10 C11 1.388(7) .
C11 C12 1.512(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
Cl1 O3 1.448(11) .
Cl1 O4 1.424(5) 3_665
Cl1 O4 1.424(5) .
Cl1 O4 1.424(5) 2_655
Cl2 O5 1.378(8) .
Cl2 O6 1.423(6) .
Cl2 O6 1.423(6) 2
Cl2 O6 1.423(6) 3
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
Ni1 O1 C6 C5 -30.6(4) .
Ni1 O1 C6 C5 81.3(4) 11_556
Ni1 O2 C12 C11 -2.8(6) .
Ni1 O2 C12 C11 -178.3(3) 11_556
Ni1 N1 C1 C2 173.4(4) .
Ni1 N1 C5 C4 -174.3(4) .
Ni1 N1 C5 C6 4.9(5) .
Ni1 N2 C7 C8 -177.1(4) .
Ni1 N2 C11 C10 177.8(4) .
Ni1 N2 C11 C12 -3.0(6) .
Ni2 O1 C6 C5 -151.7(3) .
Cr1 O1 C6 C5 81.3(4) 11_556
Cr1 O1 C6 C5 -30.6(4) .
Cr1 O2 C12 C11 -2.8(6) .
Cr1 O2 C12 C11 -178.3(3) 11_556
Cr1 N1 C1 C2 173.4(4) .
Cr1 N1 C5 C4 -174.3(4) .
Cr1 N1 C5 C6 4.9(5) .
Cr1 N2 C7 C8 -177.1(4) .
Cr1 N2 C11 C10 177.8(4) .
Cr1 N2 C11 C12 -3.0(6) .
N1 C1 C2 C3 0.1(9) .
N1 C5 C6 O1 17.2(6) .
N2 C7 C8 C9 -0.8(8) .
N2 C11 C12 O2 3.8(7) .
C1 N1 C5 C4 1.8(8) .
C1 N1 C5 C6 -179.0(4) .
C1 C2 C3 C4 2.2(9) .
C2 C3 C4 C5 -2.4(9) .
C3 C4 C5 N1 0.4(8) .
C3 C4 C5 C6 -178.7(5) .
C4 C5 C6 O1 -163.7(5) .
C5 N1 C1 C2 -2.1(8) .
C7 N2 C11 C10 -0.3(7) .
C7 N2 C11 C12 178.9(5) .
C7 C8 C9 C10 0.5(9) .
C8 C9 C10 C11 -0.1(9) .
C9 C10 C11 N2 0.0(8) .
C9 C10 C11 C12 -179.1(5) .
C10 C11 C12 O2 -177.0(5) .
C11 N2 C7 C8 0.7(7) .
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 0.000 461 107 ' '
2 -0.333 0.333 0.333 463 108 ' '
3 0.333 0.667 0.667 463 107 ' '
