#------------------------------------------------------------------------------
#$Date: 2019-11-03 12:46:12 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/83/4128311.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_4128311
loop_
_publ_author_name
'Roy, Souvik'
'Huang, Zhehao'
'Bhunia, Asamanjoy'
'Castner, Ashleigh'
'Gupta, Arvind K.'
'Zou, Xiaodong'
'Ott, Sascha'
_publ_section_title
;
 Electrocatalytic Hydrogen Evolution from a Cobaloxime-Based Metal-Organic
 Framework Thin Film.
;
_journal_issue                   40
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15942
_journal_page_last               15950
_journal_paper_doi               10.1021/jacs.9b07084
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C32 H23 Cl2 Co N4 O12'
_chemical_formula_weight         785.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                117.356(3)
_cell_angle_beta                 99.680(4)
_cell_angle_gamma                104.803(4)
_cell_formula_units_Z            2
_cell_length_a                   14.226(3)
_cell_length_b                   14.478(3)
_cell_length_c                   15.346(3)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.33
_cell_volume                     2559.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0918
_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       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30483
_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         25.250
_diffrn_reflns_theta_min         1.570
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         9259
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1362P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2218
_refine_ls_wR_factor_ref         0.2502
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3745
_reflns_number_total             9259
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b07084_si_002.cif
_cod_data_source_block           squeezed
_cod_database_code               4128311
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C26 C 0.9073(3) 0.6676(4) 0.2590(4) 0.113(3) Uani 1 1 d G . .
C27 C 0.9223(4) 0.6381(6) 0.1640(4) 0.140(3) Uani 1 1 d G . .
H27 H 0.9415 0.6934 0.1463 0.168 Uiso 1 1 calc R U .
C29 C 0.9092(4) 0.5279(8) 0.0950(3) 0.185(6) Uani 1 1 d G . .
H29 H 0.9195 0.5078 0.0301 0.222 Uiso 1 1 calc R U .
C31 C 0.8811(5) 0.4471(5) 0.1210(6) 0.192(6) Uani 1 1 d DG . .
C30 C 0.8660(4) 0.4765(5) 0.2160(7) 0.180(4) Uani 1 1 d G . .
H30 H 0.8468 0.4212 0.2337 0.216 Uiso 1 1 calc R U .
C28 C 0.8791(4) 0.5867(6) 0.2850(4) 0.136(3) Uani 1 1 d G . .
H28 H 0.8689 0.6068 0.3499 0.163 Uiso 1 1 calc R U .
C1 C 0.0940(4) 0.2321(5) 0.1313(3) 0.0705(15) Uani 1 1 d . . .
C2 C 0.1127(4) 0.1815(5) 0.1953(3) 0.0772(17) Uani 1 1 d . . .
C3 C 0.1823(3) 0.2488(5) 0.3052(3) 0.0784(18) Uani 1 1 d . . .
C4 C 0.2735(4) 0.3357(5) 0.3342(3) 0.092(2) Uani 1 1 d . . .
H4 H 0.2912 0.3512 0.2839 0.111 Uiso 1 1 calc R U .
C5 C 0.3386(4) 0.3998(5) 0.4360(4) 0.102(2) Uani 1 1 d . . .
H5 H 0.4010 0.4593 0.4557 0.123 Uiso 1 1 calc R U .
C6 C 0.3137(4) 0.3779(5) 0.5092(3) 0.095(2) Uani 1 1 d . . .
C7 C 0.2208(4) 0.2918(5) 0.4802(3) 0.0854(19) Uani 1 1 d . . .
H7 H 0.2023 0.2763 0.5301 0.103 Uiso 1 1 calc R U .
C8 C 0.1568(4) 0.2302(4) 0.3793(3) 0.0854(19) Uani 1 1 d . . .
H8 H 0.0930 0.1727 0.3601 0.102 Uiso 1 1 calc R U .
C9 C 0.3841(4) 0.4486(6) 0.6194(4) 0.102(2) Uani 1 1 d . . .
O3 O 0.3595(3) 0.4224(4) 0.6829(2) 0.1214(18) Uani 1 1 d . . .
H3 H 0.4022 0.4696 0.7429 0.182 Uiso 1 1 calc R U .
O4 O 0.4635(3) 0.5285(4) 0.6435(2) 0.1186(18) Uani 1 1 d . . .
Cl1 Cl 0.14676(11) -0.01317(14) -0.02417(12) 0.1085(7) Uani 1 1 d . . .
C10 C 0.1206(4) 0.3521(6) 0.1719(5) 0.099(2) Uani 1 1 d . . .
C11 C 0.0968(5) 0.4160(6) 0.2618(5) 0.106(2) Uani 1 1 d . . .
H11 H 0.0630 0.3804 0.2930 0.127 Uiso 1 1 calc R U .
C12 C 0.1234(6) 0.5313(8) 0.3043(7) 0.133(3) Uani 1 1 d . . .
H12 H 0.1052 0.5738 0.3627 0.159 Uiso 1 1 calc R U .
C13 C 0.1738(7) 0.5811(8) 0.2634(7) 0.139(3) Uani 1 1 d . . .
C14 C 0.1953(6) 0.5179(8) 0.1727(6) 0.145(3) Uani 1 1 d . . .
H14 H 0.2296 0.5543 0.1423 0.175 Uiso 1 1 calc R U .
C15 C 0.1663(5) 0.4022(6) 0.1276(5) 0.120(3) Uani 1 1 d . . .
H15 H 0.1792 0.3592 0.0654 0.144 Uiso 1 1 calc R U .
C16 C 0.2003(10) 0.7093(9) 0.3100(10) 0.187(5) Uani 1 1 d D . .
O13 O 0.1908(11) 0.7567(8) 0.3957(10) 0.332(8) Uani 1 1 d D . .
H13 H 0.2491 0.8008 0.4409 0.497 Uiso 1 1 calc R U .
O14 O 0.2386(10) 0.7527(7) 0.2705(8) 0.308(6) Uani 1 1 d D . .
C18 C 0.9163(4) 0.7861(5) 0.3313(4) 0.0876(19) Uani 1 1 d . . .
C19 C 0.7918(4) 0.7954(5) 0.1969(4) 0.097(2) Uani 1 1 d . . .
C20 C 0.7948(4) 0.8426(5) 0.1352(3) 0.105(2) Uani 1 1 d . . .
H20 H 0.8467 0.9134 0.1596 0.126 Uiso 1 1 calc R U .
C21 C 0.7217(4) 0.7849(5) 0.0396(3) 0.101(2) Uani 1 1 d . . .
H21 H 0.7243 0.8153 -0.0036 0.121 Uiso 1 1 calc R U .
C22 C 0.6441(4) 0.6839(5) 0.0037(3) 0.105(2) Uani 1 1 d . . .
C23 C 0.6369(4) 0.6418(5) 0.0677(3) 0.099(2) Uani 1 1 d . . .
H23 H 0.5816 0.5742 0.0454 0.119 Uiso 1 1 calc R U .
C24 C 0.7111(4) 0.6991(5) 0.1647(4) 0.107(2) Uani 1 1 d . . .
H24 H 0.7059 0.6712 0.2096 0.128 Uiso 1 1 calc R U .
C25 C 0.5678(4) 0.6188(6) -0.1022(4) 0.113(3) Uani 1 1 d . . .
O9 O 0.4900(3) 0.5364(4) -0.1282(3) 0.130(2) Uani 1 1 d . . .
O10 O 0.5846(3) 0.6515(4) -0.1644(3) 0.128(2) Uani 1 1 d . . .
H10 H 0.6458 0.6623 -0.1634 0.192 Uiso 1 1 calc R U .
C17 C 0.8744(4) 0.8521(5) 0.3003(4) 0.0773(18) Uani 1 1 d . . .
Cl2 Cl 1.13465(12) 1.02419(16) 0.44787(11) 0.1239(8) Uani 1 1 d . . .
Co1 Co 0.0000 0.0000 0.0000 0.0786(4) Uani 1 2 d S . P
Co2 Co 1.0000 1.0000 0.5000 0.0803(4) Uani 1 2 d S . P
N1 N 0.0454(3) 0.1503(4) 0.0332(3) 0.0841(15) Uani 1 1 d . . .
N2 N 0.0671(3) 0.0738(4) 0.1445(3) 0.0836(15) Uani 1 1 d . . .
N3 N 0.9118(3) 0.9551(5) 0.3685(3) 0.0862(16) Uani 1 1 d . . .
N4 N 0.9742(3) 0.8438(4) 0.4307(3) 0.0889(15) Uani 1 1 d . . .
O1 O 0.0184(3) 0.1769(3) -0.0382(2) 0.1018(14) Uani 1 1 d . . .
H1 H -0.0360 0.1252 -0.0859 0.153 Uiso 1 1 calc R U .
O2 O 0.0748(3) 0.0153(3) 0.1900(3) 0.1050(15) Uani 1 1 d . . .
H2 H 0.1373 0.0299 0.2169 0.158 Uiso 1 1 calc R U .
O7 O 0.8775(3) 1.0280(4) 0.3552(3) 0.1056(15) Uani 1 1 d . . .
O8 O 1.0218(3) 0.8003(4) 0.4730(3) 0.1117(15) Uani 1 1 d . . .
H8A H 1.0616 0.8511 0.5335 0.167 Uiso 1 1 calc R U .
C32 C 0.8419(18) 0.3197(14) 0.0483(13) 0.314(16) Uani 1 1 d D . .
O15 O 0.8578(9) 0.2664(10) 0.0947(11) 0.328(8) Uani 1 1 d D . .
H15S H 0.8264 0.1969 0.0526 0.492 Uiso 1 1 calc R U .
O16 O 0.8524(11) 0.2963(11) -0.0386(9) 0.374(10) Uani 1 1 d 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'
Co Co 0.3494 0.9721 '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'
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
C27 C26 C28 120.0 . .
C27 C26 C18 119.8(5) . .
C28 C26 C18 120.2(5) . .
C29 C27 C26 120.0 . .
C29 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C31 C29 C27 120.0 . .
C31 C29 H29 120.0 . .
C27 C29 H29 120.0 . .
C30 C31 C29 120.0 . .
C30 C31 C32 111.7(10) . .
C29 C31 C32 127.1(10) . .
C31 C30 C28 120.0 . .
C31 C30 H30 120.0 . .
C28 C30 H30 120.0 . .
C30 C28 C26 120.0 . .
C30 C28 H28 120.0 . .
C26 C28 H28 120.0 . .
N1 C1 C10 125.7(5) . .
N1 C1 C2 108.7(5) . .
C10 C1 C2 125.5(4) . .
N2 C2 C3 123.3(5) . .
N2 C2 C1 113.6(4) . .
C3 C2 C1 123.0(5) . .
C8 C3 C4 119.1(4) . .
C8 C3 C2 121.7(4) . .
C4 C3 C2 119.1(4) . .
C5 C4 C3 120.0(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.4(5) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 119.5(4) . .
C5 C6 C9 119.9(4) . .
C7 C6 C9 120.6(4) . .
C8 C7 C6 119.3(4) . .
C8 C7 H7 120.4 . .
C6 C7 H7 120.4 . .
C7 C8 C3 121.7(4) . .
C7 C8 H8 119.1 . .
C3 C8 H8 119.1 . .
O4 C9 O3 123.9(4) . .
O4 C9 C6 118.7(5) . .
O3 C9 C6 117.4(5) . .
C9 O3 H3 109.5 . .
C15 C10 C11 119.8(7) . .
C15 C10 C1 122.1(7) . .
C11 C10 C1 118.1(6) . .
C12 C11 C10 119.7(7) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C13 C12 C11 120.0(9) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.5(9) . .
C12 C13 C16 119.3(10) . .
C14 C13 C16 119.9(9) . .
C15 C14 C13 120.0(7) . .
C15 C14 H14 120.0 . .
C13 C14 H14 120.0 . .
C10 C15 C14 119.8(7) . .
C10 C15 H15 120.1 . .
C14 C15 H15 120.1 . .
O14 C16 O13 126.2(14) . .
O14 C16 C13 119.9(12) . .
O13 C16 C13 113.0(11) . .
C16 O13 H13 109.5 . .
N4 C18 C17 113.3(6) . .
N4 C18 C26 120.9(6) . .
C17 C18 C26 125.5(5) . .
C24 C19 C20 119.8(4) . .
C24 C19 C17 119.6(5) . .
C20 C19 C17 120.6(4) . .
C21 C20 C19 118.5(5) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C22 121.9(5) . .
C20 C21 H21 119.0 . .
C22 C21 H21 119.0 . .
C21 C22 C23 119.4(4) . .
C21 C22 C25 121.7(5) . .
C23 C22 C25 118.9(4) . .
C22 C23 C24 119.2(4) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C19 C24 C23 120.9(5) . .
C19 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
O9 C25 O10 121.9(4) . .
O9 C25 C22 120.8(5) . .
O10 C25 C22 117.3(4) . .
C25 O10 H10 109.5 . .
N3 C17 C18 113.3(5) . .
N3 C17 C19 126.5(6) . .
C18 C17 C19 120.2(6) . .
N2 Co1 N2 180.0 2 .
N2 Co1 N1 99.29(17) 2 .
N2 Co1 N1 80.71(17) . .
N2 Co1 N1 80.71(17) 2 2
N2 Co1 N1 99.29(17) . 2
N1 Co1 N1 180.0 . 2
N2 Co1 Cl1 88.62(15) 2 2
N2 Co1 Cl1 91.38(15) . 2
N1 Co1 Cl1 88.56(15) . 2
N1 Co1 Cl1 91.44(15) 2 2
N2 Co1 Cl1 91.38(15) 2 .
N2 Co1 Cl1 88.62(15) . .
N1 Co1 Cl1 91.44(15) . .
N1 Co1 Cl1 88.56(15) 2 .
Cl1 Co1 Cl1 180.0 2 .
N3 Co2 N3 180.0(4) . 2_776
N3 Co2 N4 81.6(2) . .
N3 Co2 N4 98.4(2) 2_776 .
N3 Co2 N4 98.4(2) . 2_776
N3 Co2 N4 81.6(2) 2_776 2_776
N4 Co2 N4 180.0 . 2_776
N3 Co2 Cl2 89.75(14) . 2_776
N3 Co2 Cl2 90.25(14) 2_776 2_776
N4 Co2 Cl2 91.77(15) . 2_776
N4 Co2 Cl2 88.23(15) 2_776 2_776
N3 Co2 Cl2 90.25(14) . .
N3 Co2 Cl2 89.75(14) 2_776 .
N4 Co2 Cl2 88.23(15) . .
N4 Co2 Cl2 91.77(15) 2_776 .
Cl2 Co2 Cl2 180.0 2_776 .
C1 N1 O1 118.7(5) . .
C1 N1 Co1 119.0(4) . .
O1 N1 Co1 121.8(3) . .
C2 N2 O2 121.4(4) . .
C2 N2 Co1 117.5(3) . .
O2 N2 Co1 120.8(3) . .
C17 N3 O7 121.2(5) . .
C17 N3 Co2 117.2(5) . .
O7 N3 Co2 120.6(4) . .
O8 N4 C18 122.7(6) . .
O8 N4 Co2 122.6(3) . .
C18 N4 Co2 114.0(5) . .
N1 O1 H1 109.5 . .
N2 O2 H2 109.5 . .
N4 O8 H8A 109.5 . .
O16 C32 O15 125(2) . .
O16 C32 C31 109.8(15) . .
O15 C32 C31 114.2(15) . .
C32 O15 H15S 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26 C27 1.3900 .
C26 C28 1.3900 .
C26 C18 1.510(8) .
C27 C29 1.3900 .
C27 H27 0.9500 .
C29 C31 1.3900 .
C29 H29 0.9500 .
C31 C30 1.3900 .
C31 C32 1.526(15) .
C30 C28 1.3900 .
C30 H30 0.9500 .
C28 H28 0.9500 .
C1 N1 1.320(6) .
C1 C10 1.463(8) .
C1 C2 1.499(7) .
C2 N2 1.286(6) .
C2 C3 1.486(5) .
C3 C8 1.367(6) .
C3 C4 1.386(6) .
C4 C5 1.380(6) .
C4 H4 0.9500 .
C5 C6 1.374(7) .
C5 H5 0.9500 .
C6 C7 1.396(6) .
C6 C9 1.493(6) .
C7 C8 1.364(5) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 O4 1.245(6) .
C9 O3 1.266(6) .
O3 H3 0.8400 .
Cl1 Co1 2.2208(18) .
C10 C15 1.332(8) .
C10 C11 1.421(9) .
C11 C12 1.396(10) .
C11 H11 0.9500 .
C12 C13 1.314(10) .
C12 H12 0.9500 .
C13 C14 1.409(11) .
C13 C16 1.560(14) .
C14 C15 1.393(10) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 O14 1.160(10) .
C16 O13 1.223(10) .
O13 H13 0.8400 .
C18 N4 1.326(6) .
C18 C17 1.452(8) .
C19 C24 1.365(6) .
C19 C20 1.399(8) .
C19 C17 1.502(6) .
C20 C21 1.359(6) .
C20 H20 0.9500 .
C21 C22 1.376(7) .
C21 H21 0.9500 .
C22 C23 1.378(7) .
C22 C25 1.477(6) .
C23 C24 1.381(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 O9 1.243(6) .
C25 O10 1.277(6) .
O10 H10 0.8400 .
C17 N3 1.255(7) .
Cl2 Co2 2.2049(17) .
Co1 N2 1.887(3) 2
Co1 N2 1.887(3) .
Co1 N1 1.888(5) .
Co1 N1 1.888(5) 2
Co1 Cl1 2.2207(18) 2
Co2 N3 1.896(4) .
Co2 N3 1.896(4) 2_776
Co2 N4 1.902(5) .
Co2 N4 1.902(5) 2_776
Co2 Cl2 2.2049(17) 2_776
N1 O1 1.348(5) .
N2 O2 1.335(5) .
N3 O7 1.350(6) .
N4 O8 1.312(6) .
O1 H1 0.8400 .
O2 H2 0.8400 .
O8 H8A 0.8400 .
C32 O16 1.263(16) .
C32 O15 1.302(15) .
O15 H15S 0.8400 .
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 -0.171 0.329 0.394 1068 331 ' '
