#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:08:17 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179715 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/17/7001793.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_7001793
loop_
_publ_author_name
'Ehrhart, Jérôme'
'Planeix, Jean-Marc'
'Kyritsakas-Gruber, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: generation and structural studies on 1- and 2D
 coordination networks based on a meta-cyclophane in 1,3-alternate
 conformation bearing four pyrazolyl units and cobalt, zinc and copper
 cations
;
_journal_issue                   32
_journal_name_full               'Dalton Transactions'
_journal_page_first              6309
_journal_page_last               6314
_journal_paper_doi               10.1039/b903674a
_journal_year                    2009
_chemical_formula_moiety         'C28 H32 Br2 N4 Zn'
_chemical_formula_sum            'C28 H32 Br2 N4 Zn'
_chemical_formula_weight         649.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3680(10)
_cell_length_b                   20.8457(8)
_cell_length_c                   16.2776(7)
_cell_measurement_reflns_used    6282
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.61
_cell_measurement_theta_min      2.21
_cell_volume                     8947.1(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0971
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            66838
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_correction_T_min  0.6508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         10294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0642
_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)+(0.0535P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1554
_reflns_number_gt                4325
_reflns_number_total             10294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903674a.txt
_cod_data_source_block           e901a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               7001793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.20293(2) 0.07780(3) 0.35765(4) 0.03603(19) Uani 1 1 d . . .
Br1 Br 0.19661(2) 0.19045(3) 0.34283(5) 0.0610(2) Uani 1 1 d . . .
Br2 Br 0.21877(2) 0.02077(3) 0.23484(4) 0.0539(2) Uani 1 1 d . . .
C1 C 0.46383(16) 0.0968(2) 0.3055(3) 0.0281(13) Uani 1 1 d . . .
C2 C 0.41262(19) 0.0805(3) 0.3085(3) 0.0368(14) Uani 1 1 d . . .
C3 C 0.37984(17) 0.1167(3) 0.3593(4) 0.0386(15) Uani 1 1 d . . .
C4 C 0.39689(18) 0.1640(3) 0.4080(3) 0.0330(13) Uani 1 1 d . . .
C5 C 0.44923(18) 0.1802(2) 0.4097(3) 0.0319(13) Uani 1 1 d . . .
C6 C 0.48212(16) 0.1436(3) 0.3594(3) 0.0305(13) Uani 1 1 d . . .
C7 C 0.3924(2) 0.0250(3) 0.2551(4) 0.066(2) Uani 1 1 d . . .
H7A H 0.3841 0.0411 0.2002 0.098 Uiso 1 1 calc R . .
H7B H 0.3619 0.0069 0.2806 0.098 Uiso 1 1 calc R . .
H7C H 0.4184 -0.0084 0.2507 0.098 Uiso 1 1 calc R . .
C8 C 0.32311(18) 0.1014(3) 0.3596(4) 0.0484(16) Uani 1 1 d . . .
H8A H 0.3038 0.1421 0.3580 0.058 Uiso 1 1 calc R . .
H8B H 0.3147 0.0770 0.3092 0.058 Uiso 1 1 calc R . .
N1 N 0.30700(14) 0.0646(2) 0.4306(3) 0.0385(12) Uani 1 1 d . . .
N2 N 0.25629(15) 0.0529(2) 0.4394(3) 0.0381(12) Uani 1 1 d . . .
C9 C 0.2529(2) 0.0213(3) 0.5097(4) 0.0542(18) Uani 1 1 d . . .
H9 H 0.2219 0.0059 0.5318 0.065 Uiso 1 1 calc R . .
C10 C 0.2992(2) 0.0133(3) 0.5472(4) 0.070(2) Uani 1 1 d . . .
H10 H 0.3064 -0.0075 0.5978 0.084 Uiso 1 1 calc R . .
C11 C 0.3328(2) 0.0426(4) 0.4935(4) 0.072(2) Uani 1 1 d . . .
H11 H 0.3685 0.0462 0.5009 0.086 Uiso 1 1 calc R . .
C12 C 0.3608(2) 0.1998(3) 0.4643(4) 0.0614(19) Uani 1 1 d . . .
H12A H 0.3569 0.2440 0.4448 0.092 Uiso 1 1 calc R . .
H12B H 0.3746 0.2002 0.5202 0.092 Uiso 1 1 calc R . .
H12C H 0.3277 0.1784 0.4643 0.092 Uiso 1 1 calc R . .
C13 C 0.53910(16) 0.1589(3) 0.3661(3) 0.0373(14) Uani 1 1 d . . .
H13A H 0.5472 0.1958 0.3311 0.056 Uiso 1 1 calc R . .
H13B H 0.5588 0.1216 0.3480 0.056 Uiso 1 1 calc R . .
H13C H 0.5476 0.1690 0.4232 0.056 Uiso 1 1 calc R . .
C14 C 0.47060(18) 0.2309(3) 0.4666(3) 0.0355(14) Uani 1 1 d . . .
H14A H 0.4418 0.2497 0.4973 0.043 Uiso 1 1 calc R . .
H14B H 0.4924 0.2088 0.5072 0.043 Uiso 1 1 calc R . .
C15 C 0.50056(17) 0.2851(2) 0.4314(3) 0.0267(12) Uani 1 1 d . . .
C16 C 0.54597(19) 0.3046(3) 0.4740(3) 0.0373(14) Uani 1 1 d . . .
C17 C 0.57572(17) 0.3541(3) 0.4391(3) 0.0335(14) Uani 1 1 d . . .
C18 C 0.56262(17) 0.3820(2) 0.3663(3) 0.0307(13) Uani 1 1 d . . .
C19 C 0.51754(18) 0.3639(2) 0.3262(3) 0.0286(12) Uani 1 1 d . . .
C20 C 0.48624(16) 0.3180(2) 0.3618(3) 0.0244(12) Uani 1 1 d . . .
C21 C 0.5592(2) 0.2756(3) 0.5565(4) 0.0556(18) Uani 1 1 d . . .
H21A H 0.5723 0.2321 0.5486 0.083 Uiso 1 1 calc R . .
H21B H 0.5288 0.2741 0.5911 0.083 Uiso 1 1 calc R . .
H21C H 0.5851 0.3020 0.5834 0.083 Uiso 1 1 calc R . .
C22 C 0.62112(18) 0.3771(3) 0.4874(3) 0.0367(14) Uani 1 1 d . . .
H22A H 0.6326 0.3429 0.5253 0.044 Uiso 1 1 calc R . .
H22B H 0.6493 0.3871 0.4494 0.044 Uiso 1 1 calc R . .
N3 N 0.60714(13) 0.4355(2) 0.5350(3) 0.0334(11) Uani 1 1 d . . .
N4 N 0.63981(15) 0.4604(2) 0.5910(3) 0.0381(12) Uani 1 1 d . . .
C23 C 0.61983(19) 0.5164(3) 0.6151(4) 0.0430(15) Uani 1 1 d . . .
H23 H 0.6352 0.5454 0.6527 0.052 Uiso 1 1 calc R . .
C24 C 0.5729(2) 0.5258(3) 0.5766(4) 0.0461(16) Uani 1 1 d . . .
H24 H 0.5499 0.5603 0.5848 0.055 Uiso 1 1 calc R . .
C25 C 0.56708(19) 0.4756(3) 0.5257(4) 0.0515(18) Uani 1 1 d . . .
H25 H 0.5395 0.4693 0.4891 0.062 Uiso 1 1 calc R . .
C26 C 0.5969(2) 0.4352(3) 0.3306(4) 0.0492(17) Uani 1 1 d . . .
H26A H 0.6074 0.4642 0.3748 0.074 Uiso 1 1 calc R . .
H26B H 0.5781 0.4594 0.2890 0.074 Uiso 1 1 calc R . .
H26C H 0.6270 0.4158 0.3054 0.074 Uiso 1 1 calc R . .
C27 C 0.43376(16) 0.3056(3) 0.3256(3) 0.0358(14) Uani 1 1 d . . .
H27A H 0.4357 0.2698 0.2865 0.054 Uiso 1 1 calc R . .
H27B H 0.4219 0.3441 0.2972 0.054 Uiso 1 1 calc R . .
H27C H 0.4101 0.2947 0.3699 0.054 Uiso 1 1 calc R . .
C28 C 0.5000 0.4014(4) 0.2500 0.0324(19) Uani 1 2 d S . .
H28A H 0.4717 0.4297 0.2671 0.039 Uiso 0.50 1 calc PR . .
H28B H 0.5283 0.4297 0.2329 0.039 Uiso 0.50 1 calc PR . .
C29 C 0.5000 0.0601(4) 0.2500 0.037(2) Uani 1 2 d S . .
H29A H 0.4792 0.0318 0.2145 0.044 Uiso 0.50 1 calc PR . .
H29B H 0.5208 0.0318 0.2855 0.044 Uiso 0.50 1 calc PR . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
_geom_angle_publ_flag
N2 Zn1 N4 101.56(18) . 4_456 ?
N2 Zn1 Br2 107.89(13) . . ?
N4 Zn1 Br2 107.26(13) 4_456 . ?
N2 Zn1 Br1 111.96(13) . . ?
N4 Zn1 Br1 112.00(13) 4_456 . ?
Br2 Zn1 Br1 115.18(4) . . ?
C2 C1 C6 118.9(5) . . ?
C2 C1 C29 120.4(5) . . ?
C6 C1 C29 120.5(4) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 C7 119.9(5) . . ?
C3 C2 C7 121.2(5) . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 C8 118.6(5) . . ?
C2 C3 C8 119.3(5) . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 C12 120.6(5) . . ?
C5 C4 C12 118.7(5) . . ?
C6 C5 C4 117.1(5) . . ?
C6 C5 C14 120.1(4) . . ?
C4 C5 C14 122.6(5) . . ?
C1 C6 C5 121.8(4) . . ?
C1 C6 C13 121.7(4) . . ?
C5 C6 C13 116.5(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C3 113.5(5) . . ?
N1 C8 H8A 108.9 . . ?
C3 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C3 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C11 N1 N2 111.4(4) . . ?
C11 N1 C8 130.8(4) . . ?
N2 N1 C8 117.7(4) . . ?
C9 N2 N1 104.2(4) . . ?
C9 N2 Zn1 130.9(4) . . ?
N1 N2 Zn1 124.8(3) . . ?
N2 C9 C10 112.6(5) . . ?
N2 C9 H9 123.7 . . ?
C10 C9 H9 123.7 . . ?
C9 C10 C11 103.5(6) . . ?
C9 C10 H10 128.2 . . ?
C11 C10 H10 128.2 . . ?
N1 C11 C10 108.2(5) . . ?
N1 C11 H11 125.9 . . ?
C10 C11 H11 125.9 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 H13A 109.5 . . ?
C6 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C6 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C5 119.4(4) . . ?
C15 C14 H14A 107.5 . . ?
C5 C14 H14A 107.5 . . ?
C15 C14 H14B 107.5 . . ?
C5 C14 H14B 107.5 . . ?
H14A C14 H14B 107.0 . . ?
C20 C15 C16 118.9(5) . . ?
C20 C15 C14 123.2(4) . . ?
C16 C15 C14 118.0(5) . . ?
C17 C16 C15 118.3(5) . . ?
C17 C16 C21 121.3(5) . . ?
C15 C16 C21 120.3(5) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 C22 121.1(5) . . ?
C16 C17 C22 117.5(5) . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 C26 119.0(4) . . ?
C19 C18 C26 120.8(5) . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 C28 120.5(4) . . ?
C18 C19 C28 119.5(4) . . ?
C15 C20 C19 121.5(4) . . ?
C15 C20 C27 118.8(4) . . ?
C19 C20 C27 119.6(4) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C17 109.5(4) . . ?
N3 C22 H22A 109.8 . . ?
C17 C22 H22A 109.8 . . ?
N3 C22 H22B 109.8 . . ?
C17 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C25 N3 N4 109.5(4) . . ?
C25 N3 C22 129.6(4) . . ?
N4 N3 C22 120.3(4) . . ?
C23 N4 N3 106.3(4) . . ?
C23 N4 Zn1 123.0(3) . 4_556 ?
N3 N4 Zn1 130.4(3) . 4_556 ?
N4 C23 C24 109.7(5) . . ?
N4 C23 H23 125.1 . . ?
C24 C23 H23 125.1 . . ?
C25 C24 C23 105.6(5) . . ?
C25 C24 H24 127.2 . . ?
C23 C24 H24 127.2 . . ?
C24 C25 N3 108.8(5) . . ?
C24 C25 H25 125.6 . . ?
N3 C25 H25 125.6 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C28 C19 118.9(6) 3_655 . ?
C19 C28 H28A 107.6 3_655 . ?
C19 C28 H28A 107.6 . . ?
C19 C28 H28B 107.6 3_655 . ?
C19 C28 H28B 107.6 . . ?
H28A C28 H28B 107.0 . . ?
C1 C29 C1 119.5(6) . 3_655 ?
C1 C29 H29A 107.4 . . ?
C1 C29 H29A 107.4 3_655 . ?
C1 C29 H29B 107.4 . . ?
C1 C29 H29B 107.4 3_655 . ?
H29A C29 H29B 107.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.005(5) . ?
Zn1 N4 2.026(4) 4_456 ?
Zn1 Br2 2.3630(9) . ?
Zn1 Br1 2.3665(9) . ?
C1 C2 1.393(7) . ?
C1 C6 1.397(7) . ?
C1 C29 1.521(6) . ?
C2 C3 1.414(7) . ?
C2 C7 1.543(8) . ?
C3 C4 1.343(7) . ?
C3 C8 1.529(7) . ?
C4 C5 1.421(7) . ?
C4 C12 1.517(7) . ?
C5 C6 1.415(7) . ?
C5 C14 1.515(7) . ?
C6 C13 1.540(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N1 1.451(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N1 C11 1.312(7) . ?
N1 N2 1.367(5) . ?
N2 C9 1.323(7) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.493(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.377(7) . ?
C15 C16 1.441(7) . ?
C16 C17 1.414(7) . ?
C16 C21 1.514(7) . ?
C17 C18 1.365(7) . ?
C17 C22 1.510(6) . ?
C18 C19 1.407(6) . ?
C18 C26 1.545(7) . ?
C19 C20 1.390(7) . ?
C19 C28 1.538(6) . ?
C20 C27 1.526(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.491(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N3 C25 1.356(6) . ?
N3 N4 1.357(5) . ?
N4 C23 1.339(6) . ?
N4 Zn1 2.026(4) 4_556 ?
C23 C24 1.402(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.343(7) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C19 1.538(6) 3_655 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C1 1.521(6) 3_655 ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
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
1 -0.007 0.495 -0.005 4535.7 1233.9
