#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031534.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_7031534
loop_
_publ_author_name
'Wang, Jia-Bao'
'Lu, Ling-Pan'
'Liu, Jing-Yu'
'Li, Yue-Sheng'
_publ_section_title
;
 [ONN]-type amine pyridine(s) phenolate-based oxovanadium(v) catalysts for
 ethylene homo- and copolymerization.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12926
_journal_paper_doi               10.1039/c4dt01166j
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C33 H48 Cl0 N3 O4 V'
_chemical_formula_sum            'C33 H48 Cl0 N3 O4 V'
_chemical_formula_weight         601.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   40.3177(11)
_cell_length_b                   40.3177(11)
_cell_length_c                   11.1035(6)
_cell_measurement_reflns_used    3780
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      2.17
_cell_volume                     15630.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      185(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0669
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31181
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5796
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0607
_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)+(0.0684P)²+23.2861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1479
_reflns_number_gt                4687
_reflns_number_total             6143
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt01166j2.cif
_cod_data_source_block           w
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 7031534--7031536.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7031534
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.053812(14) 0.801081(14) 0.72331(4) 0.02789(16) Uani 1 1 d .
O2 O 0.07604(6) 0.85052(5) 0.79441(17) 0.0297(5) Uani 1 1 d .
O3 O 0.03429(6) 0.74924(6) 0.71645(18) 0.0328(5) Uani 1 1 d .
O4 O 0.09635(6) 0.81170(6) 0.63822(18) 0.0354(5) Uani 1 1 d .
N1 N 0.08148(7) 0.78880(7) 0.9004(2) 0.0263(5) Uani 1 1 d .
O1 O 0.02526(6) 0.80354(6) 0.62854(19) 0.0376(5) Uani 1 1 d .
N2 N 0.01154(7) 0.78536(7) 0.8691(2) 0.0276(6) Uani 1 1 d .
N3 N 0.09646(7) 0.71936(7) 0.9895(2) 0.0316(6) Uani 1 1 d .
C5 C 0.07669(8) 0.86291(8) 0.9074(3) 0.0282(7) Uani 1 1 d .
C15 C 0.11955(8) 0.75541(8) 0.9520(3) 0.0276(7) Uani 1 1 d .
C10 C 0.01656(8) 0.77144(8) 0.9728(3) 0.0280(7) Uani 1 1 d .
C3 C 0.10739(9) 0.82463(9) 0.9669(3) 0.0321(7) Uani 1 1 d .
H3A H 0.1302 0.8405 0.9165 0.039 Uiso 1 1 calc R
H3B H 0.1163 0.8179 1.0413 0.039 Uiso 1 1 calc R
C1 C 0.10329(9) 0.77035(9) 0.8576(3) 0.0305(7) Uani 1 1 d .
H1A H 0.1248 0.7891 0.8073 0.037 Uiso 1 1 calc R
H1B H 0.0863 0.7487 0.8047 0.037 Uiso 1 1 calc R
C14 C -0.01874(9) 0.79061(9) 0.8595(3) 0.0360(8) Uani 1 1 d .
H14 H -0.0225 0.8002 0.7857 0.043 Uiso 1 1 calc R
C31 C -0.00369(8) 0.72033(8) 0.6932(3) 0.0322(7) Uani 1 1 d .
H31A H -0.0162 0.7304 0.6394 0.039 Uiso 1 1 calc R
H31B H -0.0183 0.7122 0.7696 0.039 Uiso 1 1 calc R
C9 C 0.08549(8) 0.85599(9) 1.1197(3) 0.0332(7) Uani 1 1 d .
H9 H 0.0937 0.8455 1.1817 0.040 Uiso 1 1 calc R
C4 C 0.08901(8) 0.84798(8) 1.0004(3) 0.0293(7) Uani 1 1 d .
C32 C -0.00376(10) 0.68652(9) 0.6347(3) 0.0423(8) Uani 1 1 d .
H32A H 0.0115 0.6950 0.5596 0.051 Uiso 1 1 calc R
H32B H 0.0085 0.6764 0.6895 0.051 Uiso 1 1 calc R
C6 C 0.06526(8) 0.88978(8) 0.9342(3) 0.0318(7) Uani 1 1 d .
C20 C 0.05821(10) 0.91188(9) 0.8345(3) 0.0399(8) Uani 1 1 d .
C12 C -0.03866(10) 0.76933(10) 1.0583(3) 0.0474(9) Uani 1 1 d .
H12 H -0.0555 0.7643 1.1243 0.057 Uiso 1 1 calc R
C16 C 0.15711(9) 0.77707(9) 0.9914(3) 0.0323(7) Uani 1 1 d .
H16 H 0.1728 0.8026 0.9635 0.039 Uiso 1 1 calc R
C2 C 0.04874(8) 0.76274(8) 0.9761(3) 0.0292(7) Uani 1 1 d .
H2A H 0.0576 0.7646 1.0603 0.035 Uiso 1 1 calc R
H2B H 0.0390 0.7361 0.9486 0.035 Uiso 1 1 calc R
C11 C -0.00803(10) 0.76332(10) 1.0686(3) 0.0398(8) Uani 1 1 d .
H11 H -0.0039 0.7536 1.1415 0.048 Uiso 1 1 calc R
C7 C 0.06187(9) 0.89638(9) 1.0559(3) 0.0350(8) Uani 1 1 d .
H7 H 0.0533 0.9138 1.0753 0.042 Uiso 1 1 calc R
C19 C 0.11113(9) 0.70478(9) 1.0669(3) 0.0366(8) Uani 1 1 d .
H19 H 0.0951 0.6792 1.0936 0.044 Uiso 1 1 calc R
C13 C -0.04443(9) 0.78280(10) 0.9509(3) 0.0435(9) Uani 1 1 d .
H13 H -0.0657 0.7866 0.9405 0.052 Uiso 1 1 calc R
C17 C 0.17130(10) 0.76118(10) 1.0716(3) 0.0408(8) Uani 1 1 d .
H17 H 0.1969 0.7755 1.0997 0.049 Uiso 1 1 calc R
C8 C 0.07020(8) 0.87911(9) 1.1505(3) 0.0333(7) Uani 1 1 d .
C18 C 0.14799(10) 0.72447(10) 1.1103(3) 0.0399(8) Uani 1 1 d .
H18 H 0.1570 0.7128 1.1658 0.048 Uiso 1 1 calc R
C33 C -0.04389(12) 0.65512(10) 0.6057(4) 0.0616(12) Uani 1 1 d .
H33A H -0.0586 0.6457 0.6804 0.092 Uiso 1 1 calc R
H33B H -0.0429 0.6341 0.5652 0.092 Uiso 1 1 calc R
H33C H -0.0562 0.6652 0.5528 0.092 Uiso 1 1 calc R
C24 C 0.06360(10) 0.88503(10) 1.2831(3) 0.0409(8) Uani 1 1 d .
C22 C 0.09363(11) 0.93157(11) 0.7537(3) 0.0539(10) Uani 1 1 d .
H22A H 0.1157 0.9499 0.8014 0.081 Uiso 1 1 calc R
H22B H 0.0890 0.9451 0.6883 0.081 Uiso 1 1 calc R
H22C H 0.0990 0.9123 0.7196 0.081 Uiso 1 1 calc R
C28 C 0.09608(12) 0.79398(12) 0.5286(3) 0.0590(11) Uani 1 1 d .
H28A H 0.0881 0.8052 0.4631 0.071 Uiso 1 1 calc R
H28B H 0.0769 0.7664 0.5335 0.071 Uiso 1 1 calc R
C21 C 0.02337(12) 0.88500(11) 0.7581(4) 0.0581(11) Uani 1 1 d .
H21A H 0.0191 0.8999 0.6964 0.087 Uiso 1 1 calc R
H21B H 0.0007 0.8721 0.8098 0.087 Uiso 1 1 calc R
H21C H 0.0280 0.8659 0.7192 0.087 Uiso 1 1 calc R
C25 C 0.04510(12) 0.91049(13) 1.2969(4) 0.0610(11) Uani 1 1 d .
H25A H 0.0408 0.9130 1.3825 0.091 Uiso 1 1 calc R
H25B H 0.0206 0.8987 1.2541 0.091 Uiso 1 1 calc R
H25C H 0.0622 0.9359 1.2629 0.091 Uiso 1 1 calc R
C23 C 0.05127(13) 0.94353(11) 0.8851(4) 0.0622(11) Uani 1 1 d .
H23A H 0.0728 0.9606 0.9369 0.093 Uiso 1 1 calc R
H23B H 0.0275 0.9318 0.9323 0.093 Uiso 1 1 calc R
H23C H 0.0491 0.9582 0.8184 0.093 Uiso 1 1 calc R
C26 C 0.10161(12) 0.90563(15) 1.3489(4) 0.0756(15) Uani 1 1 d .
H26A H 0.1146 0.8907 1.3424 0.113 Uiso 1 1 calc R
H26B H 0.0971 0.9086 1.4340 0.113 Uiso 1 1 calc R
H26C H 0.1176 0.9310 1.3129 0.113 Uiso 1 1 calc R
C27 C 0.03539(14) 0.84606(13) 1.3378(4) 0.0728(13) Uani 1 1 d .
H27A H 0.0469 0.8296 1.3377 0.109 Uiso 1 1 calc R
H27B H 0.0118 0.8340 1.2900 0.109 Uiso 1 1 calc R
H27C H 0.0294 0.8496 1.4207 0.109 Uiso 1 1 calc R
C29 C 0.13404(14) 0.79838(16) 0.4980(5) 0.0923(18) Uani 1 1 d .
H29A H 0.1527 0.8261 0.4901 0.111 Uiso 1 1 calc R
H29B H 0.1424 0.7887 0.5667 0.111 Uiso 1 1 calc R
C30 C 0.13613(14) 0.77915(15) 0.3881(5) 0.0918(17) Uani 1 1 d .
H30A H 0.1223 0.7514 0.4008 0.138 Uiso 1 1 calc R
H30B H 0.1630 0.7878 0.3693 0.138 Uiso 1 1 calc R
H30C H 0.1245 0.7854 0.3210 0.138 Uiso 1 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'
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'
V V 0.3005 0.5294 '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
O1 V1 O4 105.55(11)
O1 V1 O3 97.56(10)
O4 V1 O3 93.66(10)
O1 V1 O2 100.66(10)
O4 V1 O2 94.27(9)
O3 V1 O2 157.37(9)
O1 V1 N2 91.36(10)
O4 V1 N2 163.05(9)
O3 V1 N2 82.70(9)
O2 V1 N2 83.56(9)
O1 V1 N1 164.37(10)
O4 V1 N1 89.62(9)
O3 V1 N1 77.29(9)
O2 V1 N1 81.60(8)
N2 V1 N1 73.43(8)
C5 O2 V1 133.46(17)
C31 O3 V1 128.42(18)
C28 O4 V1 124.4(2)
C2 N1 C1 111.7(2)
C2 N1 C3 110.7(2)
C1 N1 C3 109.9(2)
C2 N1 V1 105.58(16)
C1 N1 V1 106.88(17)
C3 N1 V1 112.00(17)
C10 N2 C14 118.2(3)
C10 N2 V1 119.68(19)
C14 N2 V1 122.0(2)
C19 N3 C15 117.2(3)
O2 C5 C4 118.1(3)
O2 C5 C6 122.1(3)
C4 C5 C6 119.8(3)
N3 C15 C16 122.1(3)
N3 C15 C1 116.3(3)
C16 C15 C1 121.5(3)
N2 C10 C11 121.5(3)
N2 C10 C2 116.5(3)
C11 C10 C2 121.9(3)
N1 C3 C4 113.8(2)
N1 C3 H3A 108.8
C4 C3 H3A 108.8
N1 C3 H3B 108.8
C4 C3 H3B 108.8
H3A C3 H3B 107.7
N1 C1 C15 117.5(2)
N1 C1 H1A 107.9
C15 C1 H1A 107.9
N1 C1 H1B 107.9
C15 C1 H1B 107.9
H1A C1 H1B 107.2
N2 C14 C13 123.2(3)
N2 C14 H14 118.4
C13 C14 H14 118.4
O3 C31 C32 109.7(3)
O3 C31 H31A 109.7
C32 C31 H31A 109.7
O3 C31 H31B 109.7
C32 C31 H31B 109.7
H31A C31 H31B 108.2
C4 C9 C8 121.4(3)
C4 C9 H9 119.3
C8 C9 H9 119.3
C9 C4 C5 120.2(3)
C9 C4 C3 121.4(3)
C5 C4 C3 118.4(3)
C33 C32 C31 111.5(3)
C33 C32 H32A 109.3
C31 C32 H32A 109.3
C33 C32 H32B 109.3
C31 C32 H32B 109.3
H32A C32 H32B 108.0
C7 C6 C5 116.9(3)
C7 C6 C20 121.5(3)
C5 C6 C20 121.5(3)
C22 C20 C21 109.3(3)
C22 C20 C6 109.2(3)
C21 C20 C6 111.1(3)
C22 C20 C23 107.0(3)
C21 C20 C23 107.8(3)
C6 C20 C23 112.3(3)
C13 C12 C11 119.0(3)
C13 C12 H12 120.5
C11 C12 H12 120.5
C17 C16 C15 119.2(3)
C17 C16 H16 120.4
C15 C16 H16 120.4
N1 C2 C10 112.9(2)
N1 C2 H2A 109.0
C10 C2 H2A 109.0
N1 C2 H2B 109.0
C10 C2 H2B 109.0
H2A C2 H2B 107.8
C12 C11 C10 119.8(3)
C12 C11 H11 120.1
C10 C11 H11 120.1
C8 C7 C6 124.3(3)
C8 C7 H7 117.8
C6 C7 H7 117.8
N3 C19 C18 124.1(3)
N3 C19 H19 118.0
C18 C19 H19 118.0
C14 C13 C12 118.3(3)
C14 C13 H13 120.8
C12 C13 H13 120.8
C18 C17 C16 119.1(3)
C18 C17 H17 120.5
C16 C17 H17 120.5
C9 C8 C7 116.6(3)
C9 C8 C24 120.6(3)
C7 C8 C24 122.8(3)
C17 C18 C19 118.3(3)
C17 C18 H18 120.8
C19 C18 H18 120.8
C32 C33 H33A 109.5
C32 C33 H33B 109.5
H33A C33 H33B 109.5
C32 C33 H33C 109.5
H33A C33 H33C 109.5
H33B C33 H33C 109.5
C26 C24 C27 113.5(4)
C26 C24 C8 109.9(3)
C27 C24 C8 108.6(3)
C26 C24 C25 106.2(3)
C27 C24 C25 106.5(3)
C8 C24 C25 112.1(3)
C20 C22 H22A 109.5
C20 C22 H22B 109.5
H22A C22 H22B 109.5
C20 C22 H22C 109.5
H22A C22 H22C 109.5
H22B C22 H22C 109.5
O4 C28 C29 112.9(3)
O4 C28 H28A 109.0
C29 C28 H28A 109.0
O4 C28 H28B 109.0
C29 C28 H28B 109.0
H28A C28 H28B 107.8
C20 C21 H21A 109.5
C20 C21 H21B 109.5
H21A C21 H21B 109.5
C20 C21 H21C 109.5
H21A C21 H21C 109.5
H21B C21 H21C 109.5
C24 C25 H25A 109.5
C24 C25 H25B 109.5
H25A C25 H25B 109.5
C24 C25 H25C 109.5
H25A C25 H25C 109.5
H25B C25 H25C 109.5
C20 C23 H23A 109.5
C20 C23 H23B 109.5
H23A C23 H23B 109.5
C20 C23 H23C 109.5
H23A C23 H23C 109.5
H23B C23 H23C 109.5
C24 C26 H26A 109.5
C24 C26 H26B 109.5
H26A C26 H26B 109.5
C24 C26 H26C 109.5
H26A C26 H26C 109.5
H26B C26 H26C 109.5
C24 C27 H27A 109.5
C24 C27 H27B 109.5
H27A C27 H27B 109.5
C24 C27 H27C 109.5
H27A C27 H27C 109.5
H27B C27 H27C 109.5
C30 C29 C28 116.9(4)
C30 C29 H29A 108.1
C28 C29 H29A 108.1
C30 C29 H29B 108.1
C28 C29 H29B 108.1
H29A C29 H29B 107.3
C29 C30 H30A 109.5
C29 C30 H30B 109.5
H30A C30 H30B 109.5
C29 C30 H30C 109.5
H30A C30 H30C 109.5
H30B C30 H30C 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
V1 O1 1.599(2)
V1 O4 1.812(2)
V1 O3 1.830(2)
V1 O2 1.901(2)
V1 N2 2.201(2)
V1 N1 2.430(2)
O2 C5 1.346(3)
O3 C31 1.409(3)
O4 C28 1.409(4)
N1 C2 1.472(4)
N1 C1 1.486(4)
N1 C3 1.488(4)
N2 C10 1.340(4)
N2 C14 1.343(4)
N3 C19 1.334(4)
N3 C15 1.341(4)
C5 C4 1.405(4)
C5 C6 1.405(4)
C15 C16 1.388(4)
C15 C1 1.512(4)
C10 C11 1.377(4)
C10 C2 1.505(4)
C3 C4 1.507(4)
C3 H3A 0.9900
C3 H3B 0.9900
C1 H1A 0.9900
C1 H1B 0.9900
C14 C13 1.370(5)
C14 H14 0.9500
C31 C32 1.509(4)
C31 H31A 0.9900
C31 H31B 0.9900
C9 C4 1.388(4)
C9 C8 1.393(4)
C9 H9 0.9500
C32 C33 1.508(5)
C32 H32A 0.9900
C32 H32B 0.9900
C6 C7 1.397(4)
C6 C20 1.534(4)
C20 C22 1.530(5)
C20 C21 1.531(5)
C20 C23 1.543(5)
C12 C13 1.378(5)
C12 C11 1.377(5)
C12 H12 0.9500
C16 C17 1.377(4)
C16 H16 0.9500
C2 H2A 0.9900
C2 H2B 0.9900
C11 H11 0.9500
C7 C8 1.391(4)
C7 H7 0.9500
C19 C18 1.375(5)
C19 H19 0.9500
C13 H13 0.9500
C17 C18 1.367(5)
C17 H17 0.9500
C8 C24 1.536(4)
C18 H18 0.9500
C33 H33A 0.9800
C33 H33B 0.9800
C33 H33C 0.9800
C24 C26 1.517(5)
C24 C27 1.531(5)
C24 C25 1.549(5)
C22 H22A 0.9800
C22 H22B 0.9800
C22 H22C 0.9800
C28 C29 1.490(6)
C28 H28A 0.9900
C28 H28B 0.9900
C21 H21A 0.9800
C21 H21B 0.9800
C21 H21C 0.9800
C25 H25A 0.9800
C25 H25B 0.9800
C25 H25C 0.9800
C23 H23A 0.9800
C23 H23B 0.9800
C23 H23C 0.9800
C26 H26A 0.9800
C26 H26B 0.9800
C26 H26C 0.9800
C27 H27A 0.9800
C27 H27B 0.9800
C27 H27C 0.9800
C29 C30 1.470(6)
C29 H29A 0.9900
C29 H29B 0.9900
C30 H30A 0.9800
C30 H30B 0.9800
C30 H30C 0.9800
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 -0.012 565 41 ' '
2 0.029 0.412 0.750 7 0 ' '
3 0.049 0.304 0.083 7 0 ' '
4 0.078 0.716 0.583 7 0 ' '
5 0.333 0.667 0.164 566 41 ' '
6 0.255 0.951 0.083 7 0 ' '
7 0.284 0.363 0.583 7 0 ' '
8 0.304 0.255 0.917 7 0 ' '
9 0.363 0.078 0.417 7 0 ' '
10 0.382 0.971 0.750 7 0 ' '
11 0.412 0.382 0.250 7 0 ' '
12 0.667 0.333 0.831 566 41 ' '
13 0.588 0.618 0.750 7 0 ' '
14 0.618 0.029 0.250 7 0 ' '
15 0.637 0.922 0.583 7 0 ' '
16 0.696 0.745 0.083 7 0 ' '
17 0.716 0.637 0.417 7 0 ' '
18 0.745 0.049 0.917 7 0 ' '
19 0.922 0.284 0.417 7 0 ' '
20 0.951 0.696 0.917 7 0 ' '
21 0.971 0.588 0.250 7 0 ' '
