#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:44:21 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281593 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/90/7159074.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_7159074
loop_
_publ_author_name
'Guan, Pengcheng'
'Ma, Rong'
'Liu, Minghui'
'Kong, Lingkai'
'Han, Yu'
'Wang, Chengyu'
_publ_section_title
;
 AlCl₃-catalyzed chemoselective cascade reactions of
 4-anilinocoumarins with 2-furylcarbinols: access to densely
 functionalized chromeno[4,3-b]pyrrol-4(1H)-one derivatives.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              1379
_journal_page_last               1383
_journal_paper_doi               10.1039/d2ob02248f
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C32 H21 Cl2 N O3'
_chemical_formula_sum            'C32 H21 Cl2 N O3'
_chemical_formula_weight         538.40
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-05-03 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.895(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0354(8)
_cell_length_b                   8.8058(4)
_cell_length_c                   21.4285(11)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.51
_cell_volume                     2960.8(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            83396
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.942
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5997
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0534P)²+3.3616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4245
_reflns_number_total             5242
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ob02248f2.cif
_cod_data_source_block           p2
_cod_depositor_comments          'Adding full bibliography for 7159074.cif.'
_cod_database_code               7159074
_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   0.956
_shelx_estimated_absorpt_t_min   0.924
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00O(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00J(H00J), C00M(H00M), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00X(H00X), C00Z(H00Z), C010(H010),
 C011(H011), C012(H012), C014(H014), C015(H015), C016(H016), C017(H017)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
Cl01 Cl 0.87381(5) 0.52101(10) 0.82076(4) 0.0497(2) Uani 1 1 d . . . . .
Cl02 Cl 0.55040(6) 0.16323(9) 0.38843(4) 0.0529(2) Uani 1 1 d . . . . .
O006 O 0.48271(13) 0.4429(2) 0.69320(11) 0.0444(5) Uani 1 1 d . . . . .
O007 O 0.11330(13) 0.5141(3) 0.78022(9) 0.0485(6) Uani 1 1 d . . . . .
N008 N 0.27057(13) 0.3650(2) 0.66461(9) 0.0282(5) Uani 1 1 d . . . . .
O009 O 0.20281(14) 0.4104(3) 0.86117(9) 0.0552(6) Uani 1 1 d . . . . .
C00B C 0.26909(16) 0.3668(3) 0.59727(11) 0.0265(5) Uani 1 1 d . . . . .
C00C C 0.48195(17) 0.3069(3) 0.68598(12) 0.0309(6) Uani 1 1 d . . . . .
C00D C 0.30290(16) 0.4874(3) 0.57046(12) 0.0292(6) Uani 1 1 d . . . . .
H00D H 0.328240 0.567242 0.595909 0.035 Uiso 1 1 calc R U . . .
C00E C 0.21130(16) 0.4264(3) 0.69485(12) 0.0291(6) Uani 1 1 d . . . . .
C00F C 0.55288(16) 0.2077(3) 0.59901(13) 0.0296(6) Uani 1 1 d . . . . .
C00G C 0.33377(17) 0.2932(3) 0.71009(12) 0.0316(6) Uani 1 1 d . . . . .
C00H C 0.13400(16) 0.5088(3) 0.67028(12) 0.0313(6) Uani 1 1 d . . . . .
C00I C 0.29915(17) 0.4899(3) 0.50534(12) 0.0333(6) Uani 1 1 d . . . . .
H00I H 0.321522 0.571852 0.486884 0.040 Uiso 1 1 calc R U . . .
C00J C 0.26238(18) 0.3712(3) 0.46801(12) 0.0349(6) Uani 1 1 d . . . . .
H00J H 0.259921 0.372644 0.424275 0.042 Uiso 1 1 calc R U . . .
C00K C 0.23753(17) 0.3945(3) 0.75932(12) 0.0347(6) Uani 1 1 d . . . . .
C00L C 0.64041(17) 0.2919(3) 0.70635(12) 0.0316(6) Uani 1 1 d . . . . .
C00M C 0.10089(17) 0.5543(3) 0.60715(13) 0.0342(6) Uani 1 1 d . . . . .
H00M H 0.129689 0.527818 0.575252 0.041 Uiso 1 1 calc R U . . .
C00N C 0.55094(18) 0.1787(3) 0.46972(13) 0.0349(6) Uani 1 1 d . . . . .
C00O C 0.55825(17) 0.2207(3) 0.67070(13) 0.0332(6) Uani 1 1 d . . . . .
H00O H 0.556087 0.117255 0.687183 0.040 Uiso 1 1 calc R U . . .
C00P C 0.40627(17) 0.2099(3) 0.69222(13) 0.0329(6) Uani 1 1 d . . . . .
H00A H 0.385619 0.158743 0.651904 0.040 Uiso 1 1 calc R U . . .
H00B H 0.425424 0.132341 0.724088 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.60349(17) 0.1000(3) 0.57694(14) 0.0355(6) Uani 1 1 d . . . . .
H00Q H 0.638099 0.036379 0.605898 0.043 Uiso 1 1 calc R U . . .
C00R C 0.31470(18) 0.3121(3) 0.76852(12) 0.0368(7) Uani 1 1 d . . . . .
H00R H 0.346408 0.277478 0.807199 0.044 Uiso 1 1 calc R U . . .
C00S C 0.23172(19) 0.2466(3) 0.56047(13) 0.0378(7) Uani 1 1 d . . . . .
H00S H 0.208822 0.165310 0.578986 0.045 Uiso 1 1 calc R U . . .
C00T C 0.50100(19) 0.2989(3) 0.55466(13) 0.0376(7) Uani 1 1 d . . . . .
H00T H 0.466385 0.370725 0.568538 0.045 Uiso 1 1 calc R U . . .
C00U C 0.60300(18) 0.0863(3) 0.51231(15) 0.0392(7) Uani 1 1 d . . . . .
H00U H 0.637641 0.015037 0.498072 0.047 Uiso 1 1 calc R U . . .
C00V C 0.78479(18) 0.4308(3) 0.77614(13) 0.0374(7) Uani 1 1 d . . . . .
C00W C 0.08759(17) 0.5519(4) 0.71616(13) 0.0386(7) Uani 1 1 d . . . . .
C00X C 0.49948(19) 0.2854(3) 0.48981(14) 0.0397(7) Uani 1 1 d . . . . .
H00X H 0.464309 0.347449 0.460495 0.048 Uiso 1 1 calc R U . . .
C00Y C 0.18718(19) 0.4370(4) 0.80417(13) 0.0436(7) Uani 1 1 d . . . . .
C00Z C 0.02698(18) 0.6370(3) 0.59161(14) 0.0404(7) Uani 1 1 d . . . . .
H00Z H 0.006096 0.665613 0.549514 0.048 Uiso 1 1 calc R U . . .
C010 C 0.2290(2) 0.2494(3) 0.49554(13) 0.0409(7) Uani 1 1 d . . . . .
H010 H 0.204511 0.168813 0.470183 0.049 Uiso 1 1 calc R U . . .
C011 C 0.66956(19) 0.2582(4) 0.76935(14) 0.0423(7) Uani 1 1 d . . . . .
H011 H 0.640671 0.186500 0.788714 0.051 Uiso 1 1 calc R U . . .
C012 C -0.01664(19) 0.6779(4) 0.63865(15) 0.0468(8) Uani 1 1 d . . . . .
H012 H -0.066596 0.734272 0.627910 0.056 Uiso 1 1 calc R U . . .
C014 C 0.01333(19) 0.6359(4) 0.70080(15) 0.0480(8) Uani 1 1 d . . . . .
H014 H -0.015926 0.663553 0.732275 0.058 Uiso 1 1 calc R U . . .
C015 C 0.7406(2) 0.3278(4) 0.80485(14) 0.0457(8) Uani 1 1 d . . . . .
H015 H 0.758461 0.305257 0.847929 0.055 Uiso 1 1 calc R U . . .
C016 C 0.6850(3) 0.3973(5) 0.67928(16) 0.0774(14) Uani 1 1 d . . . . .
H016 H 0.665857 0.423228 0.636671 0.093 Uiso 1 1 calc R U . . .
C017 C 0.7577(3) 0.4659(5) 0.71356(17) 0.0768(14) Uani 1 1 d . . . . .
H017 H 0.787683 0.535414 0.693966 0.092 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_publ_flag
C00Y O007 C00W 123.1(2) . . ?
C00E N008 C00B 127.0(2) . . ?
C00E N008 C00G 108.8(2) . . ?
C00G N008 C00B 124.2(2) . . ?
C00D C00B N008 120.2(2) . . ?
C00D C00B C00S 121.1(2) . . ?
C00S C00B N008 118.7(2) . . ?
O006 C00C C00O 122.1(3) . . ?
O006 C00C C00P 122.4(2) . . ?
C00P C00C C00O 115.5(2) . . ?
C00B C00D H00D 120.2 . . ?
C00B C00D C00I 119.7(2) . . ?
C00I C00D H00D 120.2 . . ?
N008 C00E C00H 131.0(2) . . ?
N008 C00E C00K 107.1(2) . . ?
C00K C00E C00H 121.9(2) . . ?
C00Q C00F C00O 118.5(2) . . ?
C00T C00F C00O 123.3(2) . . ?
C00T C00F C00Q 118.2(3) . . ?
N008 C00G C00P 122.2(2) . . ?
C00R C00G N008 108.5(2) . . ?
C00R C00G C00P 129.3(2) . . ?
C00M C00H C00E 128.4(2) . . ?
C00W C00H C00E 114.9(2) . . ?
C00W C00H C00M 116.6(2) . . ?
C00D C00I H00I 120.0 . . ?
C00J C00I C00D 120.0(2) . . ?
C00J C00I H00I 120.0 . . ?
C00I C00J H00J 120.0 . . ?
C00I C00J C010 119.9(2) . . ?
C010 C00J H00J 120.0 . . ?
C00E C00K C00R 108.7(2) . . ?
C00E C00K C00Y 121.3(3) . . ?
C00R C00K C00Y 129.9(2) . . ?
C011 C00L C00O 119.5(3) . . ?
C011 C00L C016 117.5(3) . . ?
C016 C00L C00O 122.8(2) . . ?
C00H C00M H00M 119.3 . . ?
C00Z C00M C00H 121.4(3) . . ?
C00Z C00M H00M 119.3 . . ?
C00U C00N Cl02 119.7(2) . . ?
C00U C00N C00X 121.3(3) . . ?
C00X C00N Cl02 119.0(2) . . ?
C00C C00O H00O 107.1 . . ?
C00F C00O C00C 111.8(2) . . ?
C00F C00O H00O 107.1 . . ?
C00L C00O C00C 109.7(2) . . ?
C00L C00O C00F 113.7(2) . . ?
C00L C00O H00O 107.1 . . ?
C00C C00P H00A 108.4 . . ?
C00C C00P H00B 108.4 . . ?
C00G C00P C00C 115.3(2) . . ?
C00G C00P H00A 108.4 . . ?
C00G C00P H00B 108.4 . . ?
H00A C00P H00B 107.5 . . ?
C00F C00Q H00Q 119.5 . . ?
C00U C00Q C00F 120.9(3) . . ?
C00U C00Q H00Q 119.5 . . ?
C00G C00R C00K 106.9(2) . . ?
C00G C00R H00R 126.5 . . ?
C00K C00R H00R 126.5 . . ?
C00B C00S H00S 120.6 . . ?
C00B C00S C010 118.8(3) . . ?
C010 C00S H00S 120.6 . . ?
C00F C00T H00T 119.3 . . ?
C00F C00T C00X 121.4(3) . . ?
C00X C00T H00T 119.3 . . ?
C00N C00U C00Q 119.3(3) . . ?
C00N C00U H00U 120.3 . . ?
C00Q C00U H00U 120.3 . . ?
C015 C00V Cl01 119.8(2) . . ?
C017 C00V Cl01 119.9(3) . . ?
C017 C00V C015 120.2(3) . . ?
O007 C00W C00H 122.4(2) . . ?
C014 C00W O007 115.4(2) . . ?
C014 C00W C00H 122.2(3) . . ?
C00N C00X C00T 118.9(3) . . ?
C00N C00X H00X 120.6 . . ?
C00T C00X H00X 120.6 . . ?
O007 C00Y C00K 116.3(2) . . ?
O009 C00Y O007 117.0(3) . . ?
O009 C00Y C00K 126.6(3) . . ?
C00M C00Z H00Z 120.0 . . ?
C00M C00Z C012 120.1(3) . . ?
C012 C00Z H00Z 120.0 . . ?
C00J C010 H010 119.7 . . ?
C00S C010 C00J 120.5(3) . . ?
C00S C010 H010 119.7 . . ?
C00L C011 H011 119.2 . . ?
C00L C011 C015 121.7(3) . . ?
C015 C011 H011 119.2 . . ?
C00Z C012 H012 119.8 . . ?
C014 C012 C00Z 120.5(3) . . ?
C014 C012 H012 119.8 . . ?
C00W C014 H014 120.4 . . ?
C012 C014 C00W 119.2(3) . . ?
C012 C014 H014 120.4 . . ?
C00V C015 C011 119.5(3) . . ?
C00V C015 H015 120.3 . . ?
C011 C015 H015 120.3 . . ?
C00L C016 H016 119.1 . . ?
C00L C016 C017 121.8(3) . . ?
C017 C016 H016 119.1 . . ?
C00V C017 C016 119.2(3) . . ?
C00V C017 H017 120.4 . . ?
C016 C017 H017 120.4 . . ?
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
Cl01 C00V 1.738(3) . ?
Cl02 C00N 1.745(3) . ?
O006 C00C 1.208(3) . ?
O007 C00W 1.390(3) . ?
O007 C00Y 1.370(4) . ?
N008 C00B 1.438(3) . ?
N008 C00E 1.367(3) . ?
N008 C00G 1.403(3) . ?
O009 C00Y 1.218(3) . ?
C00B C00D 1.371(4) . ?
C00B C00S 1.381(4) . ?
C00C C00O 1.531(4) . ?
C00C C00P 1.512(4) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.385(4) . ?
C00E C00H 1.439(4) . ?
C00E C00K 1.387(3) . ?
C00F C00O 1.525(4) . ?
C00F C00Q 1.393(4) . ?
C00F C00T 1.384(4) . ?
C00G C00P 1.490(4) . ?
C00G C00R 1.359(4) . ?
C00H C00M 1.406(4) . ?
C00H C00W 1.402(4) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.373(4) . ?
C00J H00J 0.9300 . ?
C00J C010 1.384(4) . ?
C00K C00R 1.413(4) . ?
C00K C00Y 1.427(4) . ?
C00L C00O 1.516(4) . ?
C00L C011 1.367(4) . ?
C00L C016 1.371(4) . ?
C00M H00M 0.9300 . ?
C00M C00Z 1.372(4) . ?
C00N C00U 1.371(4) . ?
C00N C00X 1.377(4) . ?
C00O H00O 0.9800 . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00Q C00U 1.389(4) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.383(4) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.390(4) . ?
C00U H00U 0.9300 . ?
C00V C015 1.373(4) . ?
C00V C017 1.357(4) . ?
C00W C014 1.383(4) . ?
C00X H00X 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.388(4) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C015 1.376(4) . ?
C012 H012 0.9300 . ?
C012 C014 1.370(4) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.382(5) . ?
C017 H017 0.9300 . ?
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
Cl01 C00V C015 C011 179.2(2) . . . . ?
Cl01 C00V C017 C016 -177.7(4) . . . . ?
Cl02 C00N C00U C00Q 179.6(2) . . . . ?
Cl02 C00N C00X C00T -179.1(2) . . . . ?
O006 C00C C00O C00F -90.3(3) . . . . ?
O006 C00C C00O C00L 36.8(3) . . . . ?
O006 C00C C00P C00G -2.0(4) . . . . ?
O007 C00W C014 C012 -179.9(3) . . . . ?
N008 C00B C00D C00I -178.3(2) . . . . ?
N008 C00B C00S C010 178.9(3) . . . . ?
N008 C00E C00H C00M -3.3(5) . . . . ?
N008 C00E C00H C00W 178.6(3) . . . . ?
N008 C00E C00K C00R 0.2(3) . . . . ?
N008 C00E C00K C00Y -177.0(3) . . . . ?
N008 C00G C00P C00C 85.0(3) . . . . ?
N008 C00G C00R C00K 1.1(3) . . . . ?
C00B N008 C00E C00H -0.8(5) . . . . ?
C00B N008 C00E C00K 178.5(2) . . . . ?
C00B N008 C00G C00P -0.3(4) . . . . ?
C00B N008 C00G C00R -179.1(2) . . . . ?
C00B C00D C00I C00J -0.6(4) . . . . ?
C00B C00S C010 C00J -0.6(5) . . . . ?
C00D C00B C00S C010 0.1(4) . . . . ?
C00D C00I C00J C010 0.1(4) . . . . ?
C00E N008 C00B C00D 87.0(3) . . . . ?
C00E N008 C00B C00S -91.9(3) . . . . ?
C00E N008 C00G C00P 177.7(2) . . . . ?
C00E N008 C00G C00R -1.1(3) . . . . ?
C00E C00H C00M C00Z -178.0(3) . . . . ?
C00E C00H C00W O007 -1.7(4) . . . . ?
C00E C00H C00W C014 177.9(3) . . . . ?
C00E C00K C00R C00G -0.8(3) . . . . ?
C00E C00K C00Y O007 -1.7(5) . . . . ?
C00E C00K C00Y O009 177.5(3) . . . . ?
C00F C00Q C00U C00N -1.0(4) . . . . ?
C00F C00T C00X C00N 0.0(4) . . . . ?
C00G N008 C00B C00D -95.3(3) . . . . ?
C00G N008 C00B C00S 85.9(3) . . . . ?
C00G N008 C00E C00H -178.8(3) . . . . ?
C00G N008 C00E C00K 0.5(3) . . . . ?
C00H C00E C00K C00R 179.6(3) . . . . ?
C00H C00E C00K C00Y 2.4(4) . . . . ?
C00H C00M C00Z C012 0.2(4) . . . . ?
C00H C00W C014 C012 0.5(5) . . . . ?
C00I C00J C010 C00S 0.5(5) . . . . ?
C00K C00E C00H C00M 177.4(3) . . . . ?
C00K C00E C00H C00W -0.7(4) . . . . ?
C00L C011 C015 C00V -1.7(5) . . . . ?
C00L C016 C017 C00V -1.5(8) . . . . ?
C00M C00H C00W O007 179.9(3) . . . . ?
C00M C00H C00W C014 -0.5(4) . . . . ?
C00M C00Z C012 C014 -0.2(5) . . . . ?
C00O C00C C00P C00G 177.2(2) . . . . ?
C00O C00F C00Q C00U -178.1(2) . . . . ?
C00O C00F C00T C00X 178.5(3) . . . . ?
C00O C00L C011 C015 -175.5(3) . . . . ?
C00O C00L C016 C017 176.9(4) . . . . ?
C00P C00C C00O C00F 90.5(3) . . . . ?
C00P C00C C00O C00L -142.5(2) . . . . ?
C00P C00G C00R C00K -177.6(3) . . . . ?
C00Q C00F C00O C00C -162.9(2) . . . . ?
C00Q C00F C00O C00L 72.2(3) . . . . ?
C00Q C00F C00T C00X -0.6(4) . . . . ?
C00R C00G C00P C00C -96.4(4) . . . . ?
C00R C00K C00Y O007 -178.2(3) . . . . ?
C00R C00K C00Y O009 1.0(6) . . . . ?
C00S C00B C00D C00I 0.5(4) . . . . ?
C00T C00F C00O C00C 17.9(4) . . . . ?
C00T C00F C00O C00L -106.9(3) . . . . ?
C00T C00F C00Q C00U 1.1(4) . . . . ?
C00U C00N C00X C00T 0.1(4) . . . . ?
C00W O007 C00Y O009 -179.9(3) . . . . ?
C00W O007 C00Y C00K -0.7(5) . . . . ?
C00W C00H C00M C00Z 0.2(4) . . . . ?
C00X C00N C00U C00Q 0.3(4) . . . . ?
C00Y O007 C00W C00H 2.5(5) . . . . ?
C00Y O007 C00W C014 -177.1(3) . . . . ?
C00Y C00K C00R C00G 176.0(3) . . . . ?
C00Z C012 C014 C00W -0.1(5) . . . . ?
C011 C00L C00O C00C 79.9(3) . . . . ?
C011 C00L C00O C00F -154.2(3) . . . . ?
C011 C00L C016 C017 1.1(6) . . . . ?
C015 C00V C017 C016 0.3(6) . . . . ?
C016 C00L C00O C00C -95.9(4) . . . . ?
C016 C00L C00O C00F 30.0(4) . . . . ?
C016 C00L C011 C015 0.5(5) . . . . ?
C017 C00V C015 C011 1.3(5) . . . . ?
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 0.000 0.000 0.500 271.5 115.5 ?
2 0.000 0.500 0.000 271.5 115.5 ?
