#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:49:26 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262592 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242216.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_7242216
loop_
_publ_author_name
'Wang, Na'
'Wang, Jingkang'
'Huang, Xin'
'Wang, Ting'
'Li, Xin'
'Yang, Jinyue'
'Bao, Ying'
'Yin, Qiuxiang'
'Hao, Hongxun'
_publ_section_title
;
 A selective cocrystallization separation method based on non-covalent
 interactions and its application
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1550
_journal_page_last               1554
_journal_paper_doi               10.1039/D0CE01799J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C H4 N2 O, C7 H8 O'
_chemical_formula_sum            'C8 H12 N2 O2'
_chemical_formula_weight         168.20
_chemical_name_systematic        o-cresol_urea
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-22 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.9770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.40010(10)
_cell_length_b                   26.1446(6)
_cell_length_c                   10.7253(2)
_cell_measurement_reflns_used    5457
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      76.1120
_cell_measurement_theta_min      3.3770
_cell_volume                     2070.06(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -56.00   0.50    0.40    --  -46.50-159.00  47.00  126
  2  ω    -92.00 -16.00   0.50    0.40    --  -46.50 118.00 -73.00  152
  3  ω     50.00 120.00   0.50    0.40    --   46.50 159.00  79.00  140
  4  ω     10.00  92.00   0.50    0.40    --   46.50-118.00-159.00  164
  5  ω   -112.00 -27.00   0.50    1.60    -- -100.00 118.00 -73.00  170
  6  ω   -173.00 -84.00   0.50    1.60    -- -100.00-118.00-159.00  178
  7  ω     50.00 164.00   0.50    1.60    --  107.75 159.00  79.00  228
  8  ω     35.00 113.00   0.50    1.60    --  107.75-118.00-159.00  156
  9  ω     35.00 117.00   0.50    1.60    --  107.75-159.00  47.00  164
 10  ω    148.00 175.00   0.50    1.60    --  107.75 118.00 -73.00   54
 11  ω    -13.00  63.00   0.50    0.40    --   46.50 -57.00  60.00  152
 12  ω     31.00  64.00   0.50    0.40    --   46.50  57.00-150.00   66
 13  ω     89.00 117.00   0.50    0.40    --   46.50  57.00-150.00   56
 14  ω     73.00 120.00   0.50    0.40    --   46.50 125.00-120.00   94
 15  ω   -113.00 -52.00   0.50    1.60    -- -100.00  45.00 -30.00  122
 16  ω   -172.00 -87.00   0.50    1.60    -- -100.00 -45.00  30.00  170
 17  ω   -108.00 -49.00   0.50    1.60    -- -100.00  45.00 150.00  118
 18  ω     36.00  68.00   0.50    1.60    --  107.75 -61.00-180.00   64
 19  ω     36.00  89.00   0.50    1.60    --  107.75 -94.00 -30.00  106
 20  ω     68.00  94.00   0.50    1.60    --  107.75 -45.00 120.00   52
 21  ω     35.00  60.00   0.50    1.60    --  107.75 -45.00 120.00   50
 22  ω     98.00 172.00   0.50    1.60    --  107.75  30.00 -60.00  148
 23  ω     77.00 119.00   0.50    1.60    --  107.75 -61.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0219526000
_diffrn_orient_matrix_UB_12      -0.0260679000
_diffrn_orient_matrix_UB_13      0.1290636000
_diffrn_orient_matrix_UB_21      -0.0428507000
_diffrn_orient_matrix_UB_22      -0.0522090000
_diffrn_orient_matrix_UB_23      -0.0616910000
_diffrn_orient_matrix_UB_31      0.2029640000
_diffrn_orient_matrix_UB_32      -0.0082192000
_diffrn_orient_matrix_UB_33      -0.0167507000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20209
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.393
_diffrn_reflns_theta_min         3.381
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       irregular
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0517
_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)+(0.1037P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2714
_reflns_number_total             4152
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01799j2.cif
_cod_data_source_block           ocu_nosolvent
_cod_depositor_comments
'Adding full bibliography for 7242216--7242217.cif.'
_cod_database_code               7242216
_shelx_shelxl_version_number     2018/3
_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   0.968
_shelx_estimated_absorpt_t_min   0.968
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C8(H8), C11(H11), C9(H9), C5(H5), C3(H3), C4(H4A)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.437
_oxdiff_exptl_absorpt_empirical_full_min 0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
O2 O 0.39142(15) 0.78198(5) 0.49168(10) 0.0325(3) Uani 1 1 d . . . . .
O3 O 0.89065(15) 0.78151(5) 0.45258(10) 0.0331(3) Uani 1 1 d . . . . .
O1 O 0.36611(17) 0.68177(6) 0.55660(11) 0.0371(3) Uani 1 1 d . . . . .
O4 O 0.91398(18) 0.68132(6) 0.38851(11) 0.0393(3) Uani 1 1 d . . . . .
N2 N 0.7502(2) 0.80035(7) 0.62769(15) 0.0413(4) Uani 1 1 d . . . . .
N1 N 1.0580(2) 0.80414(8) 0.62856(16) 0.0435(4) Uani 1 1 d . . . . .
N3 N 0.5318(2) 0.80166(8) 0.31693(15) 0.0431(4) Uani 1 1 d . . . . .
N4 N 0.2233(2) 0.80499(8) 0.31670(15) 0.0434(4) Uani 1 1 d . . . . .
C13 C 0.3790(2) 0.59452(7) 0.49939(15) 0.0307(4) Uani 1 1 d . . . . .
C12 C 0.3846(2) 0.64566(7) 0.46484(15) 0.0300(4) Uani 1 1 d . . . . .
C1 C 0.8932(2) 0.64539(7) 0.47938(16) 0.0324(4) Uani 1 1 d . . . . .
C16 C 0.8993(2) 0.79526(7) 0.56612(15) 0.0312(4) Uani 1 1 d . . . . .
C15 C 0.3820(2) 0.79583(7) 0.37868(15) 0.0298(4) Uani 1 1 d . . . . .
C2 C 0.8740(2) 0.65901(8) 0.60309(16) 0.0356(4) Uani 1 1 d . . . . .
H2 H 0.875052 0.693337 0.625847 0.043 Uiso 1 1 calc R . . . .
C10 C 0.4244(2) 0.62227(8) 0.25173(15) 0.0363(4) Uani 1 1 d . . . . .
H10 H 0.438316 0.631524 0.169214 0.044 Uiso 1 1 calc R . . . .
C8 C 0.3984(2) 0.55805(7) 0.40744(17) 0.0354(4) Uani 1 1 d . . . . .
H8 H 0.396142 0.523608 0.428927 0.043 Uiso 1 1 calc R . . . .
C6 C 0.8913(2) 0.59419(8) 0.44333(17) 0.0352(4) Uani 1 1 d . . . . .
C11 C 0.4070(2) 0.65985(8) 0.34171(15) 0.0350(4) Uani 1 1 d . . . . .
H11 H 0.410267 0.694241 0.319865 0.042 Uiso 1 1 calc R . . . .
C9 C 0.4212(2) 0.57140(8) 0.28439(16) 0.0384(4) Uani 1 1 d . . . . .
H9 H 0.434224 0.546199 0.224480 0.046 Uiso 1 1 calc R . . . .
C5 C 0.8674(2) 0.55759(8) 0.53476(19) 0.0405(4) Uani 1 1 d . . . . .
H5 H 0.864025 0.523226 0.512284 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3528(3) 0.57966(8) 0.63251(16) 0.0395(4) Uani 1 1 d . . . . .
H14A H 0.447214 0.594597 0.686699 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.357309 0.543097 0.640265 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.237328 0.591818 0.655480 0.059 Uiso 1 1 calc GR . . . .
C3 C 0.8534(2) 0.62157(8) 0.69274(17) 0.0397(4) Uani 1 1 d . . . . .
H3 H 0.842822 0.630751 0.775690 0.048 Uiso 1 1 calc R . . . .
C4 C 0.8486(3) 0.57073(8) 0.65850(19) 0.0437(5) Uani 1 1 d . . . . .
H4A H 0.832827 0.545478 0.717833 0.052 Uiso 1 1 calc R . . . .
C7 C 0.9154(3) 0.57925(9) 0.31017(18) 0.0446(5) Uani 1 1 d . . . . .
H7A H 0.910215 0.542691 0.302504 0.067 Uiso 1 1 calc GR . . . .
H7B H 1.030818 0.591227 0.286479 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.820728 0.594304 0.256491 0.067 Uiso 1 1 calc GR . . . .
H3A H 0.638(3) 0.7970(9) 0.363(2) 0.050(6) Uiso 1 1 d . . . . .
H4B H 0.226(3) 0.8159(9) 0.235(2) 0.047(6) Uiso 1 1 d . . . . .
H2A H 0.640(3) 0.7944(8) 0.590(2) 0.042(6) Uiso 1 1 d . . . . .
H1A H 1.060(3) 0.8133(9) 0.708(3) 0.052(7) Uiso 1 1 d . . . . .
H4C H 0.118(3) 0.8004(9) 0.355(2) 0.050(6) Uiso 1 1 d . . . . .
H1B H 1.158(4) 0.7981(9) 0.592(2) 0.052(7) Uiso 1 1 d . . . . .
H1 H 0.376(4) 0.7139(12) 0.530(3) 0.070(9) Uiso 1 1 d . . . . .
H2B H 0.757(3) 0.8099(9) 0.711(2) 0.047(6) Uiso 1 1 d . . . . .
H4 H 0.905(4) 0.7141(12) 0.412(3) 0.076(9) Uiso 1 1 d . . . . .
H3B H 0.522(3) 0.8100(10) 0.233(2) 0.054(7) Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C12 O1 H1 113.5(18) . . ?
C1 O4 H4 116(2) . . ?
C16 N2 H2A 121.4(14) . . ?
C16 N2 H2B 120.8(14) . . ?
H2A N2 H2B 118(2) . . ?
C16 N1 H1A 119.0(16) . . ?
C16 N1 H1B 119.3(16) . . ?
H1A N1 H1B 121(2) . . ?
C15 N3 H3A 115.7(15) . . ?
C15 N3 H3B 119.6(15) . . ?
H3A N3 H3B 125(2) . . ?
C15 N4 H4B 116.8(14) . . ?
C15 N4 H4C 120.3(15) . . ?
H4B N4 H4C 123(2) . . ?
C12 C13 C14 120.66(16) . . ?
C8 C13 C12 117.76(15) . . ?
C8 C13 C14 121.59(17) . . ?
O1 C12 C13 117.57(15) . . ?
O1 C12 C11 121.28(17) . . ?
C13 C12 C11 121.15(16) . . ?
O4 C1 C2 121.82(17) . . ?
O4 C1 C6 117.44(16) . . ?
C2 C1 C6 120.74(17) . . ?
O3 C16 N2 121.13(15) . . ?
O3 C16 N1 121.11(16) . . ?
N2 C16 N1 117.75(16) . . ?
O2 C15 N3 121.02(14) . . ?
O2 C15 N4 121.29(15) . . ?
N4 C15 N3 117.70(15) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.26(19) . . ?
C3 C2 H2 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.17(16) . . ?
C13 C8 H8 119.0 . . ?
C13 C8 C9 121.96(18) . . ?
C9 C8 H8 119.0 . . ?
C1 C6 C7 120.91(18) . . ?
C5 C6 C1 117.71(17) . . ?
C5 C6 C7 121.38(19) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 C12 119.55(18) . . ?
C10 C11 H11 120.2 . . ?
C10 C9 C8 119.41(17) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C6 C5 H5 119.0 . . ?
C4 C5 C6 122.03(19) . . ?
C4 C5 H5 119.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.83(18) . . ?
C4 C3 H3 120.1 . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 C5 119.42(19) . . ?
C3 C4 H4A 120.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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
O2 C15 1.2622(19) . ?
O3 C16 1.267(2) . ?
O1 C12 1.377(2) . ?
O1 H1 0.89(3) . ?
O4 C1 1.370(2) . ?
O4 H4 0.90(3) . ?
N2 C16 1.331(2) . ?
N2 H2A 0.90(2) . ?
N2 H2B 0.93(3) . ?
N1 C16 1.332(2) . ?
N1 H1A 0.88(3) . ?
N1 H1B 0.87(3) . ?
N3 C15 1.339(2) . ?
N3 H3A 0.91(2) . ?
N3 H3B 0.92(3) . ?
N4 C15 1.331(2) . ?
N4 H4B 0.92(2) . ?
N4 H4C 0.91(3) . ?
C13 C12 1.389(3) . ?
C13 C8 1.386(3) . ?
C13 C14 1.505(2) . ?
C12 C11 1.393(2) . ?
C1 C2 1.390(2) . ?
C1 C6 1.393(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(3) . ?
C10 C9 1.376(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(3) . ?
C6 C5 1.390(3) . ?
C6 C7 1.503(3) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.387(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C12 C11 C10 -179.73(15) . . . . ?
O4 C1 C2 C3 -179.94(16) . . . . ?
O4 C1 C6 C5 -179.03(15) . . . . ?
O4 C1 C6 C7 1.3(2) . . . . ?
C13 C12 C11 C10 -0.1(2) . . . . ?
C13 C8 C9 C10 -0.1(3) . . . . ?
C12 C13 C8 C9 -0.6(2) . . . . ?
C1 C2 C3 C4 -1.2(3) . . . . ?
C1 C6 C5 C4 -0.9(3) . . . . ?
C2 C1 C6 C5 0.8(2) . . . . ?
C2 C1 C6 C7 -178.84(16) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
C8 C13 C12 O1 -179.69(14) . . . . ?
C8 C13 C12 C11 0.7(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C6 C5 C4 C3 0.0(3) . . . . ?
C11 C10 C9 C8 0.7(3) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C14 C13 C12 O1 0.2(2) . . . . ?
C14 C13 C12 C11 -179.38(15) . . . . ?
C14 C13 C8 C9 179.51(16) . . . . ?
C7 C6 C5 C4 178.70(17) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.099 0.000 0.500 227.8 60.7 ?
2 -0.613 0.500 0.000 227.8 60.7 ?
