#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:15:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179036 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/34/4123455.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_4123455
loop_
_publ_author_name
'Zhang, Yue-Biao'
'Furukawa, Hiroyasu'
'Ko, Nakeun'
'Nie, Weixuan'
'Park, Hye Jeong'
'Okajima, Satoshi'
'Cordova, Kyle E.'
'Deng, Hexiang'
'Kim, Jaheon'
'Yaghi, Omar M.'
_publ_section_title
;
 Introduction of functionality, selection of topology, and enhancement of
 gas adsorption in multivariate metal-organic framework-177.
;
_journal_issue                   7
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2641
_journal_page_last               2650
_journal_paper_doi               10.1021/ja512311a
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         '0.5(C108 H48 N12 O26 Zn8)'
_chemical_formula_sum            'C54 H36 N6 O13 Zn4'
_chemical_formula_weight         1238.37
_chemical_name_common            MOF-156-J
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_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            2
_cell_length_a                   24.360(3)
_cell_length_b                   24.360(3)
_cell_length_c                   16.909(3)
_cell_measurement_temperature    223(2)
_cell_volume                     10034(2)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6814
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.658
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3770
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.656
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1198
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4656
_refine_ls_wR_factor_ref         0.4875
_reflns_number_gt                1752
_reflns_number_total             3770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja512311a_si_014.cif
_cod_data_source_block           MOF-156-J
_cod_depositor_comments
'Adding full bibliography for 4123443--4123455.cif.'
_cod_original_cell_volume        10034(3)
_cod_database_code               4123455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, 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
Zn1 Zn 0.01618(8) 0.92350(9) 0.5000 0.1582(9) Uani 0.50 2 d SP
Zn1' Zn -0.03840(7) 0.96160(7) 0.59089(16) 0.1911(12) Uani 0.50 2 d SP
O1C O 0.0000 1.0000 0.5000 0.134(2) Uani 1 8 d S
O1 O 0.0513(6) 0.8926(4) 0.5887(5) 0.196(3) Uani 0.50 1 d PD
O1' O 0.0177(4) 0.9247(6) 0.6440(8) 0.247(6) Uani 0.50 1 d PD
O2 O 0.4123(2) 0.5877(2) 1.0693(5) 0.314(11) Uani 0.50 2 d SPD
O2' O 0.3859(3) 0.5519(3) 1.0000 0.227(6) Uani 0.50 2 d SPD
N1 N 0.3429(12) 0.7928(10) 0.9109(17) 0.285(14) Uani 0.25 1 d PD
H1A H 0.3748 0.7929 0.8877 0.342 Uiso 0.25 1 calc PR
H1B H 0.3222 0.8219 0.9093 0.342 Uiso 0.25 1 calc PR
N2 N 0.2424(8) 0.8865(9) 0.7959(12) 0.378(11) Uani 0.50 1 d PU
H2A H 0.2620 0.8724 0.8339 0.453 Uiso 0.50 1 calc PR
H2B H 0.2584 0.9041 0.7576 0.453 Uiso 0.50 1 calc PR
C1 C 0.1483(4) 0.8517(4) 1.0000 0.263(10) Uani 1 4 d S
H1 H 0.1210 0.8790 1.0000 0.316 Uiso 1 4 calc SR
C2 C 0.1668(3) 0.8332(3) 0.9309(5) 0.255(6) Uani 1 2 d S
C3 C 0.2067(2) 0.7933(2) 0.9305(6) 0.278(7) Uani 1 2 d S
H3 H 0.2202 0.7798 0.8822 0.333 Uiso 1 2 calc SR
C4 C 0.2265(3) 0.7735(3) 1.0000 0.236(7) Uani 1 4 d S
C5 C 0.2721(4) 0.7279(4) 1.0000 0.238(10) Uani 1 4 d SD
C6 C 0.3217(7) 0.7375(7) 0.9577(6) 0.245(8) Uani 0.50 1 d PD
H6 H 0.3281(10) 0.7723(10) 0.933(3) 0.294 Uiso 0.25 1 d PD
C7 C 0.3632(6) 0.6956(5) 0.9517(8) 0.231(7) Uani 0.50 1 d PD
H7 H 0.3943 0.6991 0.9193 0.277 Uiso 0.50 1 calc PR
C8 C 0.3527(4) 0.6473(4) 1.0000 0.208(6) Uani 1 4 d S
C9 C 0.3939(3) 0.6061(3) 1.0000 0.267(11) Uani 1 4 d SD
C10 C 0.1470(3) 0.8530(3) 0.8529(3) 0.258(8) Uani 1 2 d SG
C11 C 0.0931(3) 0.8552(3) 0.8432(5) 0.271(12) Uani 0.50 1 d PG
H11 H 0.0710 0.8409 0.8839 0.325 Uiso 0.50 1 calc PR
C12 C 0.0643(3) 0.8793(5) 0.7711(6) 0.303(13) Uani 0.50 1 d PG
H12 H 0.0259 0.8789 0.7653 0.363 Uiso 0.50 1 calc PR
C13 C 0.1003(5) 0.9026(4) 0.7127(4) 0.223(5) Uani 0.50 1 d PG
C14 C 0.1572(5) 0.9039(4) 0.7216(4) 0.229(7) Uani 0.50 1 d PG
H14 H 0.1800 0.9190 0.6823 0.275 Uiso 0.50 1 calc PR
C15 C 0.1808(3) 0.8801(3) 0.7965(5) 0.249(9) Uani 0.50 1 d PG
C16 C 0.0724(4) 0.9276(4) 0.6411(8) 0.252(7) Uani 1 2 d SD
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0050 0.0020 '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 0.0090 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0150 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2160 1.8050 '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 Zn1 O1 105.5(7) . 10_556
O1 Zn1 O2' 101.8(4) . 3_554
O1 Zn1 O2' 101.8(4) 10_556 3_554
O1 Zn1 O1C 119.0(3) . .
O1 Zn1 O1C 119.0(3) 10_556 .
O2' Zn1 O1C 107.0(3) 3_554 .
O1 Zn1 Zn1 87.8(4) . 15_665
O1 Zn1 Zn1 87.8(4) 10_556 15_665
O2' Zn1 Zn1 163.9(3) 3_554 15_665
O1C Zn1 Zn1 56.94(6) . 15_665
O1 Zn1 Zn1' 169.8(4) . 10_556
O1 Zn1 Zn1' 83.6(4) 10_556 10_556
O2' Zn1 Zn1' 71.33(19) 3_554 10_556
O1C Zn1 Zn1' 58.02(7) . 10_556
Zn1 Zn1 Zn1' 97.30(8) 15_665 10_556
O1 Zn1 Zn1' 83.6(4) . .
O1 Zn1 Zn1' 169.8(4) 10_556 .
O2' Zn1 Zn1' 71.33(19) 3_554 .
O1C Zn1 Zn1' 58.02(7) . .
Zn1 Zn1 Zn1' 97.30(8) 15_665 .
Zn1' Zn1 Zn1' 86.93(13) 10_556 .
O1 Zn1 O1' 37.1(4) . .
O1 Zn1 O1' 142.5(5) 10_556 .
O2' Zn1 O1' 91.1(3) 3_554 .
O1C Zn1 O1' 89.5(3) . .
Zn1 Zn1 O1' 88.9(3) 15_665 .
Zn1' Zn1 O1' 133.8(3) 10_556 .
Zn1' Zn1 O1' 46.9(3) . .
O1 Zn1 O1' 142.5(5) . 10_556
O1 Zn1 O1' 37.1(4) 10_556 10_556
O2' Zn1 O1' 91.1(3) 3_554 10_556
O1C Zn1 O1' 89.5(3) . 10_556
Zn1 Zn1 O1' 88.9(3) 15_665 10_556
Zn1' Zn1 O1' 46.9(3) 10_556 10_556
Zn1' Zn1 O1' 133.8(3) . 10_556
O1' Zn1 O1' 177.8(6) . 10_556
O2 Zn1' O1' 105.9(5) 3_554 16_465
O2 Zn1' O1' 105.9(5) 3_554 .
O1' Zn1' O1' 118.3(10) 16_465 .
O2 Zn1' O1C 118.6(3) 3_554 .
O1' Zn1' O1C 104.4(4) 16_465 .
O1' Zn1' O1C 104.4(4) . .
O2 Zn1' Zn1 88.8(2) 3_554 7_466
O1' Zn1' Zn1 72.3(4) 16_465 7_466
O1' Zn1' Zn1 157.2(4) . 7_466
O1C Zn1' Zn1 52.83(7) . 7_466
O2 Zn1' Zn1 88.8(2) 3_554 .
O1' Zn1' Zn1 157.2(4) 16_465 .
O1' Zn1' Zn1 72.3(4) . .
O1C Zn1' Zn1 52.83(7) . .
Zn1 Zn1' Zn1 91.22(12) 7_466 .
O2 Zn1' O2' 41.1(3) 3_554 13_575
O1' Zn1' O2' 92.2(5) 16_465 13_575
O1' Zn1' O2' 142.9(5) . 13_575
O1C Zn1' O2' 86.14(16) . 13_575
Zn1 Zn1' O2' 47.78(19) 7_466 13_575
Zn1 Zn1' O2' 87.72(19) . 13_575
O2 Zn1' O2' 41.1(3) 3_554 3_554
O1' Zn1' O2' 142.9(5) 16_465 3_554
O1' Zn1' O2' 92.2(5) . 3_554
O1C Zn1' O2' 86.14(16) . 3_554
Zn1 Zn1' O2' 87.72(19) 7_466 3_554
Zn1 Zn1' O2' 47.78(19) . 3_554
O2' Zn1' O2' 52.5(4) 13_575 3_554
O2 Zn1' Zn1' 167.9(3) 3_554 2_575
O1' Zn1' Zn1' 79.8(4) 16_465 2_575
O1' Zn1' Zn1' 79.8(4) . 2_575
O1C Zn1' Zn1' 49.28(7) . 2_575
Zn1 Zn1' Zn1' 82.70(8) 7_466 2_575
Zn1 Zn1' Zn1' 82.70(8) . 2_575
O2' Zn1' Zn1' 129.34(17) 13_575 2_575
O2' Zn1' Zn1' 129.34(17) 3_554 2_575
O2 Zn1' Zn1' 77.9(3) 3_554 10_556
O1' Zn1' Zn1' 118.8(4) 16_465 10_556
O1' Zn1' Zn1' 118.8(4) . 10_556
O1C Zn1' Zn1' 40.72(7) . 10_556
Zn1 Zn1' Zn1' 46.53(6) 7_466 10_556
Zn1 Zn1' Zn1' 46.53(6) . 10_556
O2' Zn1' Zn1' 50.62(14) 13_575 10_556
O2' Zn1' Zn1' 50.62(14) 3_554 10_556
Zn1' Zn1' Zn1' 90.0 2_575 10_556
Zn1 O1C Zn1 66.12(12) 7_466 9_576
Zn1 O1C Zn1 113.88(12) 7_466 .
Zn1 O1C Zn1 180.0 9_576 .
Zn1 O1C Zn1 180.0 7_466 15_665
Zn1 O1C Zn1 113.88(12) 9_576 15_665
Zn1 O1C Zn1 66.12(12) . 15_665
Zn1 O1C Zn1' 69.15(5) 7_466 10_556
Zn1 O1C Zn1' 110.85(5) 9_576 10_556
Zn1 O1C Zn1' 69.15(5) . 10_556
Zn1 O1C Zn1' 110.85(5) 15_665 10_556
Zn1 O1C Zn1' 110.85(5) 7_466 2_575
Zn1 O1C Zn1' 69.15(5) 9_576 2_575
Zn1 O1C Zn1' 110.85(5) . 2_575
Zn1 O1C Zn1' 69.15(5) 15_665 2_575
Zn1' O1C Zn1' 180.00(8) 10_556 2_575
Zn1 O1C Zn1' 69.15(5) 7_466 .
Zn1 O1C Zn1' 110.85(5) 9_576 .
Zn1 O1C Zn1' 69.15(5) . .
Zn1 O1C Zn1' 110.85(5) 15_665 .
Zn1' O1C Zn1' 98.55(14) 10_556 .
Zn1' O1C Zn1' 81.45(14) 2_575 .
Zn1 O1C Zn1' 110.85(5) 7_466 9_576
Zn1 O1C Zn1' 69.15(5) 9_576 9_576
Zn1 O1C Zn1' 110.85(5) . 9_576
Zn1 O1C Zn1' 69.15(5) 15_665 9_576
Zn1' O1C Zn1' 81.45(14) 10_556 9_576
Zn1' O1C Zn1' 98.55(14) 2_575 9_576
Zn1' O1C Zn1' 180.00(8) . 9_576
C16 O1 O1' 56.7(4) . .
C16 O1 Zn1 116.7(7) . .
O1' O1 Zn1 92.3(8) . .
C16 O1' O1 56.5(4) . .
C16 O1' Zn1' 133.4(9) . .
O1 O1' Zn1' 111.0(10) . .
C16 O1' Zn1 88.8(8) . .
O1 O1' Zn1 50.6(6) . .
Zn1' O1' Zn1 60.9(4) . .
C9 O2 O2' 53.4(2) . .
C9 O2 O2' 53.4(2) . 15_665
O2' O2 O2' 84.4(5) . 15_665
C9 O2 Zn1' 130.5(8) . 4_455
O2' O2 Zn1' 93.1(5) . 4_455
O2' O2 Zn1' 93.1(5) 15_665 4_455
C9 O2' O2 53.1(2) . .
C9 O2' O2 53.1(2) . 10_557
O2 O2' O2 94.4(4) . 10_557
C9 O2' Zn1 142.7(7) . 11_567
O2 O2' Zn1 106.6(5) . 11_567
O2 O2' Zn1 106.6(5) 10_557 11_567
C9 O2' Zn1' 91.3(5) . 4_455
O2 O2' Zn1' 45.8(3) . 4_455
O2 O2' Zn1' 103.5(5) 10_557 4_455
Zn1 O2' Zn1' 60.9(2) 11_567 4_455
C9 O2' Zn1' 91.3(5) . 11_567
O2 O2' Zn1' 103.5(5) . 11_567
O2 O2' Zn1' 45.8(3) 10_557 11_567
Zn1 O2' Zn1' 60.9(2) 11_567 11_567
Zn1' O2' Zn1' 78.8(3) 4_455 11_567
C2 C1 C2 122.7(13) . 10_557
C1 C2 C3 119.0(9) . .
C1 C2 C10 124.0(10) . .
C3 C2 C10 117.1(8) . .
C2 C3 C4 119.9(9) . .
C3 C4 C3 119.6(12) 10_557 .
C3 C4 C5 120.2(6) 10_557 .
C3 C4 C5 120.2(6) . .
C6 C5 C6 122.1(18) 10_557 15_665
C6 C5 C6 91.6(14) 10_557 8_667
C6 C5 C6 60.2(10) 15_665 8_667
C6 C5 C6 60.2(10) 10_557 .
C6 C5 C6 91.6(14) 15_665 .
C6 C5 C6 122.1(18) 8_667 .
C6 C5 C4 118.9(9) 10_557 .
C6 C5 C4 118.9(9) 15_665 .
C6 C5 C4 118.9(9) 8_667 .
C6 C5 C4 118.9(9) . .
C7 C6 C5 120.9(14) . .
C7 C6 N1 109.1(14) . .
C5 C6 N1 130.0(17) . .
C6 C7 C8 114.3(14) . .
C9 C8 C7 116.6(8) . .
C9 C8 C7 116.6(8) . 8_667
C7 C8 C7 126.7(16) . 8_667
O2 C9 O2 123.3(11) . 10_557
O2 C9 O2' 73.5(4) . .
O2 C9 O2' 73.5(4) 10_557 .
O2 C9 O2' 73.5(4) . 15_665
O2 C9 O2' 73.5(4) 10_557 15_665
O2' C9 O2' 106.7(9) . 15_665
O2 C9 C8 118.4(5) . .
O2 C9 C8 118.4(5) 10_557 .
O2' C9 C8 126.6(4) . .
O2' C9 C8 126.6(4) 15_665 .
C11 C10 C15 118.2(2) . .
C11 C10 C2 116.4(5) . .
C15 C10 C2 123.9(4) . .
C10 C11 C12 124.82(13) . .
C13 C12 C11 114.8 . .
C14 C13 C12 122.8 . .
C14 C13 C16 121.5(9) . .
C12 C13 C16 115.7(9) . .
C13 C14 C15 117.4 . .
C10 C15 N2 128.9(10) . .
C10 C15 C14 121.4 . .
N2 C15 C14 109.5(10) . .
O1 C16 O1 93.0(15) . 15_665
O1 C16 O1' 133.1(10) . 15_665
O1 C16 O1' 66.8(8) 15_665 15_665
O1 C16 O1' 66.8(8) . .
O1 C16 O1' 133.1(10) 15_665 .
O1' C16 O1' 95.9(16) 15_665 .
O1 C16 C13 116.6(9) . .
O1 C16 C13 113.5(9) 15_665 .
O1' C16 C13 110.3(10) 15_665 .
O1' C16 C13 113.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.884(9) .
Zn1 O1 1.884(9) 10_556
Zn1 O2' 1.893(8) 3_554
Zn1 O1C 1.905(2) .
Zn1 Zn1 2.078(4) 15_665
Zn1 Zn1' 2.234(2) 10_556
Zn1 Zn1' 2.234(2) .
Zn1 O1' 2.436(14) .
Zn1 O1' 2.436(14) 10_556
Zn1' O2 1.739(8) 3_554
Zn1' O1' 1.866(10) 16_465
Zn1' O1' 1.866(11) .
Zn1' O1C 2.028(3) .
Zn1' Zn1 2.234(2) 7_466
Zn1' O2' 2.422(7) 13_575
Zn1' O2' 2.422(7) 3_554
Zn1' Zn1' 2.646(5) 2_575
Zn1' Zn1' 3.074(5) 10_556
O1C Zn1 1.905(2) 7_466
O1C Zn1 1.905(2) 9_576
O1C Zn1 1.905(2) 15_665
O1C Zn1' 2.028(3) 10_556
O1C Zn1' 2.028(3) 2_575
O1C Zn1' 2.028(3) 9_576
O1 C16 1.333(6) .
O1 O1' 1.469(15) .
O1' C16 1.337(6) .
O2 C9 1.331(6) .
O2 O2' 1.596(10) .
O2 O2' 1.596(10) 15_665
O2 Zn1' 1.739(8) 4_455
O2' C9 1.335(7) .
O2' O2 1.596(10) 10_557
O2' Zn1 1.893(8) 11_567
O2' Zn1' 2.422(7) 4_455
O2' Zn1' 2.422(7) 11_567
N1 C6 1.64(3) .
N2 C15 1.510(19) .
C1 C2 1.331(11) .
C1 C2 1.331(11) 10_557
C2 C3 1.374(11) .
C2 C10 1.486(9) .
C3 C4 1.361(10) .
C4 C3 1.361(10) 10_557
C4 C5 1.570(16) .
C5 C6 1.424(17) 10_557
C5 C6 1.424(17) 15_665
C5 C6 1.424(17) 8_667
C5 C6 1.424(17) .
C6 C7 1.44(2) .
C7 C8 1.455(11) .
C8 C9 1.418(15) .
C8 C7 1.455(11) 8_667
C9 O2 1.331(6) 10_557
C9 O2' 1.335(7) 15_665
C10 C11 1.3233 .
C10 C15 1.423(3) .
C11 C12 1.5237 .
C12 C13 1.4394 .
C13 C14 1.3949 .
C13 C16 1.515(10) .
C14 C15 1.5062 .
C16 O1 1.333(6) 15_665
C16 O1' 1.337(6) 15_665
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 -0.009 -0.007 -0.029 7337 2210 ' '
