#------------------------------------------------------------------------------
#$Date: 2024-11-04 07:53:53 +0200 (Mon, 04 Nov 2024) $
#$Revision: 295742 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133927.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_7133927
loop_
_publ_author_name
'Wang, Yue'
'Wei, Xingfu'
'Xue, Aiqi'
'Huang, Yue'
'Qu, Jingping'
'Wang, Baomin'
_publ_section_title
;
 Construction of atropisomeric benzoxepinone-embedded styrenes via
 intramolecular [3+2] cycloaddition and catalytic kinetic resolution.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12864
_journal_page_last               12867
_journal_paper_doi               10.1039/d4cc04394d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C39 H30 N2 O4'
_chemical_formula_sum            'C39 H30 N2 O4'
_chemical_formula_weight         590.65
_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             2023-08-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-08-04 deposited with the CCDC.	2024-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.818(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0367(14)
_cell_length_b                   15.1484(18)
_cell_length_c                   17.888(2)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    263.0
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.27
_cell_volume                     3507.6(7)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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      263.0
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48750
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.069
_diffrn_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6607
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0944 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8864.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6146
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0748
_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)+(0.1504P)²+2.0964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2397
_refine_ls_wR_factor_ref         0.2512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4692
_reflns_number_total             6146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc04394d2.cif
_cod_data_source_block           1_CCDC1
_cod_database_code               7133927
_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   0.984
_shelx_estimated_absorpt_t_min   0.980
_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. Uiso/Uaniso restraints and constraints
C02C \\sim C01X \\sim C01K \\sim C00W \\sim C01C \\sim C02D \\sim C00N \\sim
C015 \\sim C01T \\sim C01Y: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3.a Ternary CH refined with riding coordinates:
 C00I(H00I), C00L(H00L), C00R(H00R)
3.b Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00Y(H00Y), C01C(H01C), C01D(H01D), C01M(H01M), C01O(H01O),
 C01P(H01P), C01S(H01S), C01T(H01T), C01W(H01W), C01X(H01X), C01Y(H01Y),
 C021(H021), C023(H023), C028(H028), C02C(H02C), C02D(H02D), C02F(H02F),
 C02I(H02I), C02M(H02M)
3.c Idealised Me refined as rotating group:
 C02G(H02A,H02B,H02E), C02Q(H02G,H02H,H02J)
;
_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
O005 O 0.87190(18) -0.54480(15) -0.20088(14) 0.0572(6) Uani 1 1 d . . . . .
N007 N 0.77641(18) -0.81409(16) -0.22507(13) 0.0380(5) Uani 1 1 d . . . . .
O00A O 0.55101(18) -0.8133(2) -0.22206(13) 0.0658(7) Uani 1 1 d . . . . .
O00B O 0.7241(2) -0.6495(2) -0.43135(14) 0.0765(8) Uani 1 1 d . . . . .
O00G O 0.7077(2) -0.5727(2) -0.20314(19) 0.0877(10) Uani 1 1 d . . . . .
N00E N 0.5670(2) -0.9109(2) -0.31888(15) 0.0538(7) Uani 1 1 d . . . . .
C00N C 1.0042(2) -0.6566(2) -0.19071(14) 0.0383(6) Uani 1 1 d . U . . .
C00I C 0.7993(2) -0.66879(18) -0.27928(15) 0.0357(6) Uani 1 1 d . . . . .
H00I H 0.837567 -0.648590 -0.320047 0.043 Uiso 1 1 calc R U . . .
C00L C 0.8564(2) -0.74941(17) -0.23780(15) 0.0331(6) Uani 1 1 d . . . . .
H00L H 0.899043 -0.776281 -0.273221 0.040 Uiso 1 1 calc R U . . .
C00M C 0.92789(19) -0.72285(18) -0.16965(15) 0.0341(6) Uani 1 1 d . . . . .
C00R C 0.6945(2) -0.70625(19) -0.31208(15) 0.0372(6) Uani 1 1 d . . . . .
H00R H 0.641655 -0.679863 -0.284418 0.045 Uiso 1 1 calc R U . . .
C00T C 0.9223(2) -0.7562(2) -0.10094(16) 0.0392(6) Uani 1 1 d . . . . .
H00T H 0.872035 -0.799226 -0.098105 0.047 Uiso 1 1 calc R U . . .
C00U C 0.7213(2) -0.86765(19) -0.35693(15) 0.0385(6) Uani 1 1 d . . . . .
C00W C 1.1084(2) -0.6805(2) -0.19805(15) 0.0449(7) Uani 1 1 d . U . . .
C00Y C 0.8001(2) -0.8723(2) -0.40061(17) 0.0475(7) Uani 1 1 d . . . . .
H00Y H 0.855428 -0.833284 -0.393001 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.6385(2) -0.9269(2) -0.36996(17) 0.0476(7) Uani 1 1 d . . . . .
C011 C 0.6999(2) -0.8072(2) -0.29301(15) 0.0380(6) Uani 1 1 d . . . . .
C014 C 0.9848(2) -0.7341(2) -0.02895(16) 0.0429(7) Uani 1 1 d . . . . .
C015 C 0.9715(2) -0.5732(2) -0.21056(16) 0.0452(7) Uani 1 1 d . U . . .
C017 C 0.6651(2) -0.6872(2) -0.39483(17) 0.0461(7) Uani 1 1 d . . . . .
C01A C 0.5962(2) -0.8431(2) -0.27212(17) 0.0468(7) Uani 1 1 d . . . . .
C01C C 1.1469(2) -0.7657(3) -0.17993(18) 0.0566(9) Uani 1 1 d . U . . .
H01C H 1.104563 -0.807551 -0.161014 0.068 Uiso 1 1 calc R U . . .
C01D C 1.0366(3) -0.6550(3) -0.01393(17) 0.0560(9) Uani 1 1 d . . . . .
H01D H 1.035423 -0.612251 -0.051318 0.067 Uiso 1 1 calc R U . . .
C01E C 0.7869(2) -0.5932(2) -0.22527(19) 0.0502(8) Uani 1 1 d . . . . .
C01G C 0.5620(2) -0.7175(2) -0.43032(17) 0.0466(7) Uani 1 1 d . . . . .
C01K C 1.1744(3) -0.6167(3) -0.22522(17) 0.0596(9) Uani 1 1 d . U . . .
C01M C 0.9872(3) -0.7973(2) 0.02884(17) 0.0541(8) Uani 1 1 d . . . . .
H01M H 0.951061 -0.850028 0.020283 0.065 Uiso 1 1 calc R U . . .
C01O C 1.0905(3) -0.6392(3) 0.05662(19) 0.0714(11) Uani 1 1 d . . . . .
H01O H 1.123919 -0.585538 0.066698 0.086 Uiso 1 1 calc R U . . .
C01P C 0.4776(2) -0.7119(3) -0.3902(2) 0.0592(9) Uani 1 1 d . . . . .
H01P H 0.486845 -0.691168 -0.340982 0.071 Uiso 1 1 calc R U . . .
C01S C 1.0425(3) -0.7818(3) 0.09778(19) 0.0676(11) Uani 1 1 d . . . . .
H01S H 1.044888 -0.824598 0.135215 0.081 Uiso 1 1 calc R U . . .
C01T C 1.0381(3) -0.5097(2) -0.2359(2) 0.0638(10) Uani 1 1 d . U . . .
H01T H 1.014506 -0.452774 -0.247225 0.077 Uiso 1 1 calc R U . . .
C01W C 1.0942(3) -0.7035(3) 0.11186(19) 0.0712(12) Uani 1 1 d . . . . .
H01W H 1.131896 -0.693709 0.158606 0.085 Uiso 1 1 calc R U . . .
C01X C 1.2768(3) -0.6419(4) -0.2346(2) 0.0817(13) Uani 1 1 d . U . . .
H01X H 1.321104 -0.601069 -0.252605 0.098 Uiso 1 1 calc R U . . .
C01Y C 1.1377(3) -0.5322(3) -0.24394(19) 0.0691(11) Uani 1 1 d . U . . .
H01Y H 1.181304 -0.490841 -0.262019 0.083 Uiso 1 1 calc R U . . .
C021 C 0.7966(3) -0.9367(3) -0.4570(2) 0.0634(9) Uani 1 1 d . . . . .
H021 H 0.850929 -0.941137 -0.486122 0.076 Uiso 1 1 calc R U . . .
C023 C 0.6333(3) -0.9889(3) -0.4254(2) 0.0679(10) Uani 1 1 d . . . . .
H023 H 0.577459 -1.027256 -0.433457 0.082 Uiso 1 1 calc R U . . .
C025 C 0.5483(3) -0.7504(3) -0.50410(18) 0.0603(9) Uani 1 1 d . . . . .
C028 C 0.7145(3) -0.9931(3) -0.4701(2) 0.0736(11) Uani 1 1 d . . . . .
H028 H 0.712633 -1.034470 -0.508652 0.088 Uiso 1 1 calc R U . . .
C02C C 1.3107(3) -0.7245(5) -0.2177(2) 0.0882(14) Uani 1 1 d . U . . .
H02C H 1.377976 -0.739832 -0.224589 0.106 Uiso 1 1 calc R U . . .
C02D C 1.2466(3) -0.7873(4) -0.1901(2) 0.0787(12) Uani 1 1 d . U . . .
H02D H 1.271476 -0.843816 -0.178526 0.094 Uiso 1 1 calc R U . . .
C02F C 0.4497(4) -0.7759(3) -0.5335(2) 0.0761(12) Uani 1 1 d . . . . .
H02F H 0.439657 -0.799390 -0.581822 0.091 Uiso 1 1 calc R U . . .
C02G C 0.4698(3) -0.9590(3) -0.3185(3) 0.0826(13) Uani 1 1 d . . . . .
H02A H 0.424662 -0.945216 -0.363363 0.124 Uiso 1 1 calc R U . . .
H02B H 0.437584 -0.942143 -0.275146 0.124 Uiso 1 1 calc R U . . .
H02E H 0.483427 -1.021323 -0.316828 0.124 Uiso 1 1 calc R U . . .
C02I C 0.3797(3) -0.7367(3) -0.4221(3) 0.0774(12) Uani 1 1 d . . . . .
H02I H 0.323502 -0.732328 -0.394765 0.093 Uiso 1 1 calc R U . . .
C02M C 0.3673(3) -0.7679(3) -0.4945(3) 0.0818(14) Uani 1 1 d . . . . .
H02M H 0.301879 -0.783631 -0.516996 0.098 Uiso 1 1 calc R U . . .
C02Q C 0.6353(4) -0.7603(4) -0.5521(2) 0.0914(15) Uani 1 1 d . . . . .
H02G H 0.692027 -0.790516 -0.524012 0.137 Uiso 1 1 calc R U . . .
H02H H 0.657454 -0.703013 -0.566545 0.137 Uiso 1 1 calc R U . . .
H02J H 0.611616 -0.793775 -0.596443 0.137 Uiso 1 1 calc R U . . .
H007 H 0.745(3) -0.787(2) -0.183(2) 0.059(10) 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 0.0033 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'
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
C01E O005 C015 121.9(2) . . ?
C00L N007 C011 104.3(2) . . ?
C00L N007 H007 102(2) . . ?
C011 N007 H007 108(2) . . ?
C00Z N00E C02G 124.0(3) . . ?
C01A N00E C00Z 112.1(2) . . ?
C01A N00E C02G 123.8(3) . . ?
C00W C00N C00M 121.5(3) . . ?
C015 C00N C00M 119.4(3) . . ?
C015 C00N C00W 118.8(3) . . ?
C00L C00I H00I 109.9 . . ?
C00R C00I H00I 109.9 . . ?
C00R C00I C00L 104.1(2) . . ?
C01E C00I H00I 109.9 . . ?
C01E C00I C00L 111.5(2) . . ?
C01E C00I C00R 111.4(2) . . ?
N007 C00L C00I 106.7(2) . . ?
N007 C00L H00L 106.9 . . ?
N007 C00L C00M 115.9(2) . . ?
C00I C00L H00L 106.9 . . ?
C00M C00L C00I 112.9(2) . . ?
C00M C00L H00L 106.9 . . ?
C00N C00M C00L 110.1(2) . . ?
C00T C00M C00N 126.6(2) . . ?
C00T C00M C00L 123.3(2) . . ?
C00I C00R H00R 107.7 . . ?
C00I C00R C011 105.3(2) . . ?
C011 C00R H00R 107.7 . . ?
C017 C00R C00I 114.5(2) . . ?
C017 C00R H00R 107.7 . . ?
C017 C00R C011 113.5(2) . . ?
C00M C00T H00T 115.5 . . ?
C00M C00T C014 129.1(3) . . ?
C014 C00T H00T 115.5 . . ?
C00Y C00U C00Z 119.3(3) . . ?
C00Y C00U C011 132.9(3) . . ?
C00Z C00U C011 107.8(2) . . ?
C01C C00W C00N 121.9(3) . . ?
C01C C00W C01K 119.3(3) . . ?
C01K C00W C00N 118.8(3) . . ?
C00U C00Y H00Y 120.5 . . ?
C00U C00Y C021 119.1(3) . . ?
C021 C00Y H00Y 120.5 . . ?
C00U C00Z N00E 109.8(3) . . ?
C023 C00Z N00E 128.0(3) . . ?
C023 C00Z C00U 122.2(3) . . ?
N007 C011 C00R 104.8(2) . . ?
N007 C011 C00U 114.3(2) . . ?
N007 C011 C01A 107.5(2) . . ?
C00U C011 C00R 115.6(2) . . ?
C00U C011 C01A 102.4(2) . . ?
C01A C011 C00R 112.2(2) . . ?
C01D C014 C00T 124.7(3) . . ?
C01D C014 C01M 118.6(3) . . ?
C01M C014 C00T 116.6(3) . . ?
O005 C015 C01T 116.6(3) . . ?
C00N C015 O005 121.2(3) . . ?
C00N C015 C01T 122.1(3) . . ?
O00B C017 C00R 121.0(3) . . ?
O00B C017 C01G 121.0(3) . . ?
C01G C017 C00R 118.0(3) . . ?
O00A C01A N00E 127.8(3) . . ?
O00A C01A C011 124.3(3) . . ?
N00E C01A C011 107.9(3) . . ?
C00W C01C H01C 119.8 . . ?
C02D C01C C00W 120.3(4) . . ?
C02D C01C H01C 119.8 . . ?
C014 C01D H01D 119.8 . . ?
C014 C01D C01O 120.5(3) . . ?
C01O C01D H01D 119.8 . . ?
O005 C01E C00I 117.8(3) . . ?
O00G C01E O005 117.3(3) . . ?
O00G C01E C00I 124.8(3) . . ?
C01P C01G C017 119.5(3) . . ?
C01P C01G C025 119.2(3) . . ?
C025 C01G C017 121.2(3) . . ?
C00W C01K C01X 118.4(4) . . ?
C01Y C01K C00W 120.2(3) . . ?
C01Y C01K C01X 121.4(4) . . ?
C014 C01M H01M 119.8 . . ?
C01S C01M C014 120.4(4) . . ?
C01S C01M H01M 119.8 . . ?
C01D C01O H01O 120.1 . . ?
C01W C01O C01D 119.9(4) . . ?
C01W C01O H01O 120.1 . . ?
C01G C01P H01P 119.3 . . ?
C01G C01P C02I 121.4(4) . . ?
C02I C01P H01P 119.3 . . ?
C01M C01S H01S 119.8 . . ?
C01W C01S C01M 120.5(4) . . ?
C01W C01S H01S 119.8 . . ?
C015 C01T H01T 120.2 . . ?
C01Y C01T C015 119.6(4) . . ?
C01Y C01T H01T 120.2 . . ?
C01O C01W H01W 119.9 . . ?
C01S C01W C01O 120.1(3) . . ?
C01S C01W H01W 119.9 . . ?
C01K C01X H01X 119.6 . . ?
C02C C01X C01K 120.8(4) . . ?
C02C C01X H01X 119.6 . . ?
C01K C01Y H01Y 119.7 . . ?
C01T C01Y C01K 120.5(3) . . ?
C01T C01Y H01Y 119.7 . . ?
C00Y C021 H021 119.5 . . ?
C028 C021 C00Y 121.1(4) . . ?
C028 C021 H021 119.5 . . ?
C00Z C023 H023 120.9 . . ?
C00Z C023 C028 118.2(3) . . ?
C028 C023 H023 120.9 . . ?
C01G C025 C02Q 123.4(3) . . ?
C02F C025 C01G 117.7(4) . . ?
C02F C025 C02Q 118.8(4) . . ?
C021 C028 C023 120.2(3) . . ?
C021 C028 H028 119.9 . . ?
C023 C028 H028 119.9 . . ?
C01X C02C H02C 119.4 . . ?
C01X C02C C02D 121.2(4) . . ?
C02D C02C H02C 119.4 . . ?
C01C C02D C02C 120.0(5) . . ?
C01C C02D H02D 120.0 . . ?
C02C C02D H02D 120.0 . . ?
C025 C02F H02F 118.8 . . ?
C02M C02F C025 122.5(4) . . ?
C02M C02F H02F 118.8 . . ?
N00E C02G H02A 109.5 . . ?
N00E C02G H02B 109.5 . . ?
N00E C02G H02E 109.5 . . ?
H02A C02G H02B 109.5 . . ?
H02A C02G H02E 109.5 . . ?
H02B C02G H02E 109.5 . . ?
C01P C02I H02I 120.6 . . ?
C02M C02I C01P 118.8(4) . . ?
C02M C02I H02I 120.6 . . ?
C02F C02M C02I 120.4(4) . . ?
C02F C02M H02M 119.8 . . ?
C02I C02M H02M 119.8 . . ?
C025 C02Q H02G 109.5 . . ?
C025 C02Q H02H 109.5 . . ?
C025 C02Q H02J 109.5 . . ?
H02G C02Q H02H 109.5 . . ?
H02G C02Q H02J 109.5 . . ?
H02H C02Q H02J 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
O005 C015 1.398(4) . ?
O005 C01E 1.357(4) . ?
N007 C00L 1.468(3) . ?
N007 C011 1.481(3) . ?
N007 H007 0.99(4) . ?
O00A C01A 1.215(4) . ?
O00B C017 1.210(4) . ?
O00G C01E 1.191(4) . ?
N00E C00Z 1.401(4) . ?
N00E C01A 1.351(4) . ?
N00E C02G 1.463(4) . ?
C00N C00M 1.492(4) . ?
C00N C00W 1.427(4) . ?
C00N C015 1.366(4) . ?
C00I H00I 0.9800 . ?
C00I C00L 1.570(4) . ?
C00I C00R 1.531(4) . ?
C00I C01E 1.519(4) . ?
C00L H00L 0.9800 . ?
C00L C00M 1.499(4) . ?
C00M C00T 1.339(4) . ?
C00R H00R 0.9800 . ?
C00R C011 1.567(4) . ?
C00R C017 1.512(4) . ?
C00T H00T 0.9300 . ?
C00T C014 1.478(4) . ?
C00U C00Y 1.365(4) . ?
C00U C00Z 1.402(4) . ?
C00U C011 1.516(4) . ?
C00W C01C 1.409(5) . ?
C00W C01K 1.418(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C021 1.400(5) . ?
C00Z C023 1.361(5) . ?
C011 C01A 1.544(4) . ?
C014 C01D 1.386(5) . ?
C014 C01M 1.407(4) . ?
C015 C01T 1.407(5) . ?
C017 C01G 1.489(4) . ?
C01C H01C 0.9300 . ?
C01C C02D 1.374(5) . ?
C01D H01D 0.9300 . ?
C01D C01O 1.390(5) . ?
C01G C01P 1.385(5) . ?
C01G C025 1.402(5) . ?
C01K C01X 1.417(6) . ?
C01K C01Y 1.393(6) . ?
C01M H01M 0.9300 . ?
C01M C01S 1.373(5) . ?
C01O H01O 0.9300 . ?
C01O C01W 1.385(6) . ?
C01P H01P 0.9300 . ?
C01P C02I 1.387(5) . ?
C01S H01S 0.9300 . ?
C01S C01W 1.372(6) . ?
C01T H01T 0.9300 . ?
C01T C01Y 1.366(6) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C02C 1.349(7) . ?
C01Y H01Y 0.9300 . ?
C021 H021 0.9300 . ?
C021 C028 1.368(6) . ?
C023 H023 0.9300 . ?
C023 C028 1.401(6) . ?
C025 C02F 1.385(6) . ?
C025 C02Q 1.509(6) . ?
C028 H028 0.9300 . ?
C02C H02C 0.9300 . ?
C02C C02D 1.394(7) . ?
C02D H02D 0.9300 . ?
C02F H02F 0.9300 . ?
C02F C02M 1.354(7) . ?
C02G H02A 0.9600 . ?
C02G H02B 0.9600 . ?
C02G H02E 0.9600 . ?
C02I H02I 0.9300 . ?
C02I C02M 1.370(7) . ?
C02M H02M 0.9300 . ?
C02Q H02G 0.9600 . ?
C02Q H02H 0.9600 . ?
C02Q H02J 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
O005 C015 C01T C01Y 177.6(3) . . . . ?
N007 C00L C00M C00N -179.5(2) . . . . ?
N007 C00L C00M C00T 1.2(4) . . . . ?
N007 C011 C01A O00A 58.7(4) . . . . ?
N007 C011 C01A N00E -121.6(3) . . . . ?
O00B C017 C01G C01P -142.5(4) . . . . ?
O00B C017 C01G C025 36.6(5) . . . . ?
N00E C00Z C023 C028 -179.8(4) . . . . ?
C00N C00M C00T C014 3.1(5) . . . . ?
C00N C00W C01C C02D 177.8(3) . . . . ?
C00N C00W C01K C01X -178.0(3) . . . . ?
C00N C00W C01K C01Y 0.3(4) . . . . ?
C00N C015 C01T C01Y 2.5(5) . . . . ?
C00I C00L C00M C00N -55.9(3) . . . . ?
C00I C00L C00M C00T 124.8(3) . . . . ?
C00I C00R C011 N007 25.9(3) . . . . ?
C00I C00R C011 C00U -100.9(3) . . . . ?
C00I C00R C011 C01A 142.2(2) . . . . ?
C00I C00R C017 O00B 3.9(4) . . . . ?
C00I C00R C017 C01G -177.1(3) . . . . ?
C00L N007 C011 C00R -38.4(3) . . . . ?
C00L N007 C011 C00U 89.2(3) . . . . ?
C00L N007 C011 C01A -157.9(2) . . . . ?
C00L C00I C00R C011 -4.1(3) . . . . ?
C00L C00I C00R C017 -129.5(3) . . . . ?
C00L C00I C01E O005 74.1(4) . . . . ?
C00L C00I C01E O00G -106.6(4) . . . . ?
C00L C00M C00T C014 -177.7(3) . . . . ?
C00M C00N C00W C01C -5.3(4) . . . . ?
C00M C00N C00W C01K 174.0(2) . . . . ?
C00M C00N C015 O005 9.6(4) . . . . ?
C00M C00N C015 C01T -175.5(3) . . . . ?
C00M C00T C014 C01D 23.4(5) . . . . ?
C00M C00T C014 C01M -159.5(3) . . . . ?
C00R C00I C00L N007 -19.4(3) . . . . ?
C00R C00I C00L C00M -147.9(2) . . . . ?
C00R C00I C01E O005 -170.0(3) . . . . ?
C00R C00I C01E O00G 9.2(5) . . . . ?
C00R C011 C01A O00A -56.0(4) . . . . ?
C00R C011 C01A N00E 123.7(3) . . . . ?
C00R C017 C01G C01P 38.4(4) . . . . ?
C00R C017 C01G C025 -142.5(3) . . . . ?
C00T C014 C01D C01O 177.7(3) . . . . ?
C00T C014 C01M C01S -179.3(3) . . . . ?
C00U C00Y C021 C028 1.6(6) . . . . ?
C00U C00Z C023 C028 0.6(6) . . . . ?
C00U C011 C01A O00A 179.3(3) . . . . ?
C00U C011 C01A N00E -0.9(3) . . . . ?
C00W C00N C00M C00L -103.3(3) . . . . ?
C00W C00N C00M C00T 75.9(4) . . . . ?
C00W C00N C015 O005 -176.7(2) . . . . ?
C00W C00N C015 C01T -1.8(4) . . . . ?
C00W C01C C02D C02C 0.7(5) . . . . ?
C00W C01K C01X C02C -0.3(5) . . . . ?
C00W C01K C01Y C01T 0.4(5) . . . . ?
C00Y C00U C00Z N00E 179.7(3) . . . . ?
C00Y C00U C00Z C023 -0.6(5) . . . . ?
C00Y C00U C011 N007 -63.9(4) . . . . ?
C00Y C00U C011 C00R 57.9(4) . . . . ?
C00Y C00U C011 C01A -179.8(3) . . . . ?
C00Y C021 C028 C023 -1.7(7) . . . . ?
C00Z N00E C01A O00A 180.0(3) . . . . ?
C00Z N00E C01A C011 0.2(4) . . . . ?
C00Z C00U C00Y C021 -0.4(5) . . . . ?
C00Z C00U C011 N007 117.1(3) . . . . ?
C00Z C00U C011 C00R -121.1(3) . . . . ?
C00Z C00U C011 C01A 1.2(3) . . . . ?
C00Z C023 C028 C021 0.6(7) . . . . ?
C011 N007 C00L C00I 36.3(3) . . . . ?
C011 N007 C00L C00M 163.0(2) . . . . ?
C011 C00R C017 O00B -117.1(4) . . . . ?
C011 C00R C017 C01G 62.0(3) . . . . ?
C011 C00U C00Y C021 -179.3(3) . . . . ?
C011 C00U C00Z N00E -1.2(3) . . . . ?
C011 C00U C00Z C023 178.5(3) . . . . ?
C014 C01D C01O C01W 1.4(6) . . . . ?
C014 C01M C01S C01W 1.5(5) . . . . ?
C015 O005 C01E O00G 166.8(3) . . . . ?
C015 O005 C01E C00I -13.9(4) . . . . ?
C015 C00N C00M C00L 70.2(3) . . . . ?
C015 C00N C00M C00T -110.5(3) . . . . ?
C015 C00N C00W C01C -178.9(3) . . . . ?
C015 C00N C00W C01K 0.4(4) . . . . ?
C015 C01T C01Y C01K -1.7(5) . . . . ?
C017 C00R C011 N007 151.9(2) . . . . ?
C017 C00R C011 C00U 25.2(3) . . . . ?
C017 C00R C011 C01A -91.7(3) . . . . ?
C017 C01G C01P C02I 177.9(4) . . . . ?
C017 C01G C025 C02F -179.0(3) . . . . ?
C017 C01G C025 C02Q 1.8(5) . . . . ?
C01A N00E C00Z C00U 0.7(4) . . . . ?
C01A N00E C00Z C023 -179.0(4) . . . . ?
C01C C00W C01K C01X 1.3(4) . . . . ?
C01C C00W C01K C01Y 179.6(3) . . . . ?
C01D C014 C01M C01S -2.0(5) . . . . ?
C01D C01O C01W C01S -1.9(6) . . . . ?
C01E O005 C015 C00N -49.4(4) . . . . ?
C01E O005 C015 C01T 135.5(3) . . . . ?
C01E C00I C00L N007 100.8(3) . . . . ?
C01E C00I C00L C00M -27.7(3) . . . . ?
C01E C00I C00R C011 -124.3(3) . . . . ?
C01E C00I C00R C017 110.3(3) . . . . ?
C01G C01P C02I C02M 0.5(6) . . . . ?
C01G C025 C02F C02M 1.8(6) . . . . ?
C01K C00W C01C C02D -1.4(4) . . . . ?
C01K C01X C02C C02D -0.5(6) . . . . ?
C01M C014 C01D C01O 0.5(5) . . . . ?
C01M C01S C01W C01O 0.4(6) . . . . ?
C01P C01G C025 C02F 0.1(5) . . . . ?
C01P C01G C025 C02Q -179.1(4) . . . . ?
C01P C02I C02M C02F 1.3(7) . . . . ?
C01X C01K C01Y C01T 178.7(3) . . . . ?
C01X C02C C02D C01C 0.3(6) . . . . ?
C01Y C01K C01X C02C -178.6(4) . . . . ?
C025 C01G C01P C02I -1.2(6) . . . . ?
C025 C02F C02M C02I -2.5(7) . . . . ?
C02G N00E C00Z C00U 177.9(3) . . . . ?
C02G N00E C00Z C023 -1.8(6) . . . . ?
C02G N00E C01A O00A 2.7(6) . . . . ?
C02G N00E C01A C011 -177.0(3) . . . . ?
C02Q C025 C02F C02M -179.0(4) . . . . ?
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 -0.547 0.000 0.000 374.7 15.5 ?
2 -0.797 0.500 0.500 374.7 15.5 ?
