#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:24:18 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295154 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/34/7133499.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_7133499
loop_
_publ_author_name
'Nian, Cuicui'
'Yu, Run'
'Han, Zhengyu'
'Bai, Yang'
'Wang, Jianhao'
'Sun, Jianwei'
'Huang, Hai'
_publ_section_title
;
 Trifluoroethanol promoted formal nucleophilic substitution of indol-2-yl
 diaryl methanol for the synthesis of tetraarylmethanes.
;
_journal_issue                   72
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              9797
_journal_page_last               9800
_journal_paper_doi               10.1039/d4cc03420a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C32 N2 O'
_chemical_formula_sum            'C32 H28 N2 O'
_chemical_formula_weight         456.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-28
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-06-18 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.870(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5474(10)
_cell_length_b                   11.3765(4)
_cell_length_c                   22.1803(10)
_cell_measurement_reflns_used    7907
_cell_measurement_temperature    296.5(6)
_cell_measurement_theta_max      27.9470
_cell_measurement_theta_min      2.0020
_cell_volume                     4972.1(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.5(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  63.00   0.50   23.50    --   20.00  54.00 -30.00   92
  2  ω     85.00 110.00   0.50   23.50    --   20.00  54.00 -30.00   50
  3  ω    -71.00 110.00   0.50   23.50    --   20.00  54.00-180.00  362
  4  ω    -16.00  97.00   0.50   23.50    --   20.00  54.00  90.00  226
  5  ω    -69.00 -42.00   0.50   23.50    --   20.00  54.00 -90.00   54
  6  ω    -17.00  14.00   0.50   23.50    --   20.00  54.00 -90.00   62
  7  ω     54.00  79.00   0.50   23.50    --   20.00  54.00 -90.00   50
  8  ω    -50.00 -25.00   0.50   23.50    --   20.00  54.00 120.00   50
  9  ω     26.00  54.00   0.50   23.50    --   20.00  54.00 120.00   56
 10  ω     40.00  65.00   0.50   23.50    --   20.00  54.00-150.00   50
 11  ω     85.00 110.00   0.50   23.50    --   20.00  54.00-120.00   50
 12  ω    -43.00 -18.00   0.50   23.50    --   20.00  54.00 -30.00   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0346451000
_diffrn_orient_matrix_UB_12      -0.0158036000
_diffrn_orient_matrix_UB_13      0.0166418000
_diffrn_orient_matrix_UB_21      -0.0063419000
_diffrn_orient_matrix_UB_22      -0.0531154000
_diffrn_orient_matrix_UB_23      -0.0182691000
_diffrn_orient_matrix_UB_31      0.0073903000
_diffrn_orient_matrix_UB_32      0.0285678000
_diffrn_orient_matrix_UB_33      -0.0247571000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0820
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            49527
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.658
_diffrn_reflns_theta_min         2.008
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         14788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.2195
_refine_ls_R_factor_gt           0.1169
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3338
_refine_ls_wR_factor_ref         0.3914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6353
_reflns_number_total             14788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03420a2.cif
_cod_data_source_block           zxl-ncn-2-42_auto
_cod_depositor_comments          'Adding full bibliography for 7133499.cif.'
_cod_database_code               7133499
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         C32H28N2O
_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.
;
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.098
_oxdiff_exptl_absorpt_empirical_full_min 0.935
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N001 N 0.22553(13) 0.3126(2) 0.56454(12) 0.0442(7) Uani 1 1 d . . . . .
N002 N 0.27546(13) 0.7346(2) 0.43763(13) 0.0464(7) Uani 1 1 d . . . . .
N003 N 0.10657(14) 0.4755(3) 0.35857(12) 0.0479(7) Uani 1 1 d . . . . .
N004 N 0.40202(14) 0.5484(3) 0.63547(13) 0.0532(8) Uani 1 1 d . . . . .
O005 O 0.47091(16) 1.0390(3) 0.59979(18) 0.0998(12) Uani 1 1 d . . . . .
C006 C 0.20452(15) 0.5494(3) 0.35949(14) 0.0392(7) Uani 1 1 d . . . . .
C007 C 0.30381(16) 0.4918(3) 0.64081(13) 0.0418(8) Uani 1 1 d . . . . .
C008 C 0.31775(16) 0.8173(3) 0.47970(15) 0.0446(8) Uani 1 1 d . . . . .
C009 C 0.17902(16) 0.2305(3) 0.52403(14) 0.0432(8) Uani 1 1 d . . . . .
C00A C 0.19339(16) 0.3834(3) 0.59403(15) 0.0430(8) Uani 1 1 d . . . . .
C00B C 0.31822(15) 0.4492(3) 0.40075(15) 0.0423(8) Uani 1 1 d . . . . .
C00C C 0.27793(16) 0.5616(3) 0.36674(14) 0.0428(8) Uani 1 1 d . . . . .
C00D C 0.31235(16) 0.6673(3) 0.41159(15) 0.0419(7) Uani 1 1 d . . . . .
C00E C 0.17574(17) 0.4568(3) 0.37884(14) 0.0438(8) Uani 1 1 d . . . . .
C00F C 0.35558(16) 0.4068(3) 0.67365(15) 0.0458(8) Uani 1 1 d . . . . .
C00G C 0.38273(16) 0.8031(3) 0.48053(16) 0.0448(8) Uani 1 1 d . . . . .
C00H C 0.23149(16) 0.4887(3) 0.63582(14) 0.0416(7) Uani 1 1 d . . . . .
C00I C 0.11717(16) 0.2511(3) 0.52829(15) 0.0471(8) Uani 1 1 d . . . . .
C00J C 0.33445(17) 0.5768(3) 0.61832(15) 0.0485(8) Uani 1 1 d . . . . .
C00K C 0.14976(17) 0.6299(3) 0.32497(15) 0.0468(8) Uani 1 1 d . . . . .
C00L C 0.19149(16) 0.5985(3) 0.59909(15) 0.0452(8) Uani 1 1 d . . . . .
C00M C 0.41527(17) 0.4437(3) 0.66859(15) 0.0464(8) Uani 1 1 d . . . . .
C00N C 0.23609(17) 0.4841(3) 0.70791(15) 0.0507(9) Uani 1 1 d . . . . .
C00O C 0.37927(17) 0.7044(3) 0.43794(17) 0.0475(8) Uani 1 1 d . . . . .
C00P C 0.08950(17) 0.5809(3) 0.32624(15) 0.0480(8) Uani 1 1 d . . . . .
C00Q C 0.27571(18) 0.5743(3) 0.29588(16) 0.0497(9) Uani 1 1 d . . . . .
C00R C 0.12622(17) 0.3493(3) 0.57193(16) 0.0502(9) Uani 1 1 d . . . . .
O00S O 0.01043(19) 0.0289(3) 0.41806(17) 0.1078(12) Uani 1 1 d . . . . .
C00T C 0.32996(17) 0.4295(3) 0.46750(15) 0.0490(9) Uani 1 1 d . . . . .
C00U C 0.34216(19) 0.3681(3) 0.36928(17) 0.0575(10) Uani 1 1 d . . . . .
C00V C 0.17677(18) 0.6094(4) 0.53132(16) 0.0554(10) Uani 1 1 d . . . . .
C00W C 0.3043(2) 0.9034(3) 0.51791(19) 0.0611(10) Uani 1 1 d . . . . .
C00X C 0.1878(2) 0.1461(3) 0.48312(18) 0.0602(10) Uani 1 1 d . . . . .
C00Y C 0.36245(18) 0.3283(4) 0.49965(18) 0.0590(10) Uani 1 1 d . . . . .
C00Z C 0.16797(19) 0.6862(3) 0.62875(18) 0.0593(10) Uani 1 1 d . . . . .
C010 C 0.2804(2) 0.5662(4) 0.75353(16) 0.0640(11) Uani 1 1 d . . . . .
C011 C 0.43730(19) 0.8755(3) 0.52123(19) 0.0587(10) Uani 1 1 d . . . . .
C012 C 0.35534(19) 0.2961(3) 0.70532(18) 0.0601(10) Uani 1 1 d . . . . .
C013 C 0.0265(2) 0.6367(4) 0.29797(18) 0.0678(12) Uani 1 1 d . . . . .
C014 C 0.1993(2) 0.4055(4) 0.72872(18) 0.0667(12) Uani 1 1 d . . . . .
C015 C 0.14018(19) 0.7064(4) 0.49554(19) 0.0660(11) Uani 1 1 d . . . . .
C016 C 0.4228(2) 0.9586(3) 0.55934(19) 0.0607(10) Uani 1 1 d . . . . .
C017 C 0.2338(2) 0.4964(4) 0.24710(16) 0.0662(12) Uani 1 1 d . . . . .
C018 C 0.1464(2) 0.7409(3) 0.29484(18) 0.0612(10) Uani 1 1 d . . . . .
C019 C 0.0604(2) 0.1828(4) 0.49272(18) 0.0639(11) Uani 1 1 d . . . . .
C01A C 0.38495(19) 0.2447(4) 0.4667(2) 0.0658(11) Uani 1 1 d . . . . .
C01B C 0.4763(2) 0.3760(4) 0.69284(19) 0.0693(12) Uani 1 1 d . . . . .
C01C C 0.06155(19) 0.4031(4) 0.3790(2) 0.0670(11) Uani 1 1 d . . . . .
C01D C 0.0685(2) 0.0984(4) 0.45147(19) 0.0703(12) Uani 1 1 d . . . . .
C01E C 0.1298(2) 0.0780(4) 0.44500(19) 0.0685(11) Uani 1 1 d . . . . .
C01F C 0.1187(2) 0.7935(4) 0.5264(2) 0.0710(12) Uani 1 1 d . . . . .
C01G C 0.4393(2) 0.6527(4) 0.4295(2) 0.0709(12) Uani 1 1 d . . . . .
C01H C 0.3577(2) 0.9723(4) 0.55818(19) 0.0663(11) Uani 1 1 d . . . . .
C01I C 0.4472(2) 0.6092(4) 0.60978(19) 0.0771(13) Uani 1 1 d . . . . .
C01J C 0.3130(2) 0.6611(4) 0.2797(2) 0.0754(13) Uani 1 1 d . . . . .
C01K C 0.3742(2) 0.2651(4) 0.4010(2) 0.0724(12) Uani 1 1 d . . . . .
C01L C 0.1320(2) 0.7824(4) 0.5932(2) 0.0712(12) Uani 1 1 d . . . . .
C01M C 0.2480(3) 0.4954(5) 0.83908(19) 0.0809(14) Uani 1 1 d . . . . .
C01N C 0.2856(2) 0.5718(4) 0.81786(18) 0.0719(12) Uani 1 1 d . . . . .
C01O C 0.0246(2) 0.7483(4) 0.2703(2) 0.0773(13) Uani 1 1 d . . . . .
C01P C 0.0686(2) 0.4062(5) 0.5848(2) 0.0854(14) Uani 1 1 d . . . . .
C01Q C 0.2063(3) 0.4118(5) 0.7966(2) 0.0859(15) Uani 1 1 d . . . . .
C01R C 0.0840(2) 0.7976(4) 0.2685(2) 0.0809(13) Uani 1 1 d . . . . .
C01S C 0.2313(2) 0.4983(5) 0.18346(19) 0.0847(15) Uani 1 1 d . . . . .
C01T C 0.4739(2) 0.2687(5) 0.7223(2) 0.0878(15) Uani 1 1 d . . . . .
C01U C 0.4141(2) 0.2316(4) 0.7290(2) 0.0830(14) Uani 1 1 d . . . . .
C01V C 0.2692(3) 0.5817(6) 0.1673(2) 0.0981(19) Uani 1 1 d . . . . .
C01W C 0.3103(3) 0.6630(5) 0.2145(2) 0.0987(18) Uani 1 1 d . . . . .
C01X C 0.5359(3) 1.0058(5) 0.6313(3) 0.1072(19) Uani 1 1 d . . . . .
C01Y C -0.0005(4) -0.0200(6) 0.3619(3) 0.141(3) Uani 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
C00A N001 C009 109.1(3) . . ?
C008 N002 C00D 109.0(3) . . ?
C00E N003 C01C 124.6(3) . . ?
C00P N003 C00E 109.2(3) . . ?
C00P N003 C01C 125.3(3) . . ?
C00J N004 C01I 124.5(3) . . ?
C00M N004 C00J 108.5(3) . . ?
C00M N004 C01I 125.8(3) . . ?
C01X O005 C016 119.7(4) . . ?
C00E C006 C00C 127.8(3) . . ?
C00E C006 C00K 106.0(3) . . ?
C00K C006 C00C 125.9(3) . . ?
C00F C007 C00H 126.0(3) . . ?
C00J C007 C00F 105.7(3) . . ?
C00J C007 C00H 128.3(3) . . ?
N002 C008 C00G 108.3(3) . . ?
N002 C008 C00W 130.2(3) . . ?
C00W C008 C00G 121.6(3) . . ?
C00I C009 N001 107.5(3) . . ?
C00X C009 N001 129.2(3) . . ?
C00X C009 C00I 123.3(3) . . ?
N001 C00A C00H 119.5(3) . . ?
C00R C00A N001 108.7(3) . . ?
C00R C00A C00H 131.4(3) . . ?
C00T C00B C00C 117.7(3) . . ?
C00U C00B C00C 123.7(3) . . ?
C00U C00B C00T 118.7(3) . . ?
C006 C00C C00B 109.0(3) . . ?
C006 C00C C00D 110.1(2) . . ?
C006 C00C C00Q 107.1(2) . . ?
C00B C00C C00Q 110.3(2) . . ?
C00D C00C C00B 107.4(2) . . ?
C00D C00C C00Q 112.8(3) . . ?
N002 C00D C00C 119.4(3) . . ?
C00O C00D N002 109.3(3) . . ?
C00O C00D C00C 131.0(3) . . ?
C006 C00E N003 110.0(3) . . ?
C007 C00F C012 132.9(3) . . ?
C00M C00F C007 108.0(3) . . ?
C00M C00F C012 119.0(3) . . ?
C008 C00G C00O 107.0(3) . . ?
C008 C00G C011 120.5(3) . . ?
C011 C00G C00O 132.4(3) . . ?
C007 C00H C00A 110.2(2) . . ?
C007 C00H C00L 110.9(3) . . ?
C007 C00H C00N 106.7(2) . . ?
C00A C00H C00L 105.3(2) . . ?
C00A C00H C00N 112.9(3) . . ?
C00L C00H C00N 110.9(2) . . ?
C009 C00I C00R 107.7(3) . . ?
C019 C00I C009 120.8(3) . . ?
C019 C00I C00R 131.5(3) . . ?
C007 C00J N004 110.0(3) . . ?
C00P C00K C006 107.3(3) . . ?
C018 C00K C006 133.6(3) . . ?
C018 C00K C00P 119.0(3) . . ?
C00V C00L C00H 118.0(3) . . ?
C00Z C00L C00H 124.0(3) . . ?
C00Z C00L C00V 118.1(3) . . ?
N004 C00M C00F 107.8(3) . . ?
N004 C00M C01B 129.2(3) . . ?
C00F C00M C01B 122.9(3) . . ?
C010 C00N C00H 116.9(3) . . ?
C014 C00N C00H 123.5(3) . . ?
C014 C00N C010 119.6(3) . . ?
C00D C00O C00G 106.4(3) . . ?
C00D C00O C01G 129.1(3) . . ?
C00G C00O C01G 124.4(3) . . ?
N003 C00P C00K 107.4(3) . . ?
N003 C00P C013 129.8(4) . . ?
C013 C00P C00K 122.8(3) . . ?
C017 C00Q C00C 117.7(3) . . ?
C017 C00Q C01J 120.0(3) . . ?
C01J C00Q C00C 122.3(3) . . ?
C00A C00R C00I 107.1(3) . . ?
C00A C00R C01P 129.0(4) . . ?
C00I C00R C01P 123.8(3) . . ?
C01Y O00S C01D 121.5(5) . . ?
C00Y C00T C00B 120.5(3) . . ?
C00B C00U C01K 121.2(3) . . ?
C015 C00V C00L 120.3(3) . . ?
C01H C00W C008 117.7(4) . . ?
C009 C00X C01E 116.6(4) . . ?
C00T C00Y C01A 120.3(3) . . ?
C01L C00Z C00L 121.4(3) . . ?
C01N C010 C00N 120.8(4) . . ?
C016 C011 C00G 116.8(3) . . ?
C01U C012 C00F 118.0(4) . . ?
C00P C013 C01O 117.3(4) . . ?
C00N C014 C01Q 118.6(4) . . ?
C01F C015 C00V 120.5(4) . . ?
O005 C016 C01H 114.5(4) . . ?
C011 C016 O005 123.1(4) . . ?
C011 C016 C01H 122.4(4) . . ?
C01S C017 C00Q 121.3(4) . . ?
C01R C018 C00K 118.0(4) . . ?
C01D C019 C00I 116.4(4) . . ?
C01K C01A C00Y 119.1(3) . . ?
C01T C01B C00M 116.4(4) . . ?
C019 C01D O00S 114.5(4) . . ?
C019 C01D C01E 123.9(4) . . ?
C01E C01D O00S 121.6(4) . . ?
C01D C01E C00X 119.0(4) . . ?
C015 C01F C01L 119.6(4) . . ?
C00W C01H C016 121.0(4) . . ?
C00Q C01J C01W 118.5(4) . . ?
C00U C01K C01A 120.2(4) . . ?
C00Z C01L C01F 120.1(4) . . ?
C01Q C01M C01N 120.3(4) . . ?
C010 C01N C01M 120.2(4) . . ?
C013 C01O C01R 120.4(4) . . ?
C01M C01Q C014 120.3(4) . . ?
C018 C01R C01O 122.5(4) . . ?
C01V C01S C017 119.2(5) . . ?
C01B C01T C01U 121.1(4) . . ?
C012 C01U C01T 122.5(4) . . ?
C01S C01V C01W 121.0(4) . . ?
C01V C01W C01J 119.9(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
N001 C009 1.398(4) . ?
N001 C00A 1.387(4) . ?
N002 C008 1.378(4) . ?
N002 C00D 1.387(4) . ?
N003 C00E 1.388(4) . ?
N003 C00P 1.369(4) . ?
N003 C01C 1.476(5) . ?
N004 C00J 1.386(4) . ?
N004 C00M 1.367(4) . ?
N004 C01I 1.484(5) . ?
O005 C016 1.401(4) . ?
O005 C01X 1.340(5) . ?
C006 C00C 1.530(4) . ?
C006 C00E 1.377(4) . ?
C006 C00K 1.444(4) . ?
C007 C00F 1.432(4) . ?
C007 C00H 1.517(4) . ?
C007 C00J 1.374(5) . ?
C008 C00G 1.402(4) . ?
C008 C00W 1.400(5) . ?
C009 C00I 1.393(4) . ?
C009 C00X 1.385(5) . ?
C00A C00H 1.533(4) . ?
C00A C00R 1.383(4) . ?
C00B C00C 1.558(4) . ?
C00B C00T 1.415(4) . ?
C00B C00U 1.377(4) . ?
C00C C00D 1.545(4) . ?
C00C C00Q 1.560(4) . ?
C00D C00O 1.385(4) . ?
C00F C00M 1.400(5) . ?
C00F C012 1.443(5) . ?
C00G C00O 1.450(5) . ?
C00G C011 1.420(5) . ?
C00H C00L 1.549(4) . ?
C00H C00N 1.562(4) . ?
C00I C00R 1.439(5) . ?
C00I C019 1.393(5) . ?
C00K C00P 1.424(5) . ?
C00K C018 1.417(5) . ?
C00L C00V 1.411(4) . ?
C00L C00Z 1.398(5) . ?
C00M C01B 1.429(5) . ?
C00N C010 1.424(5) . ?
C00N C014 1.391(5) . ?
C00O C01G 1.500(5) . ?
C00P C013 1.396(5) . ?
C00Q C017 1.408(5) . ?
C00Q C01J 1.408(5) . ?
C00R C01P 1.526(5) . ?
O00S C01D 1.410(5) . ?
O00S C01Y 1.297(6) . ?
C00T C00Y 1.386(5) . ?
C00U C01K 1.397(5) . ?
C00V C015 1.401(5) . ?
C00W C01H 1.381(5) . ?
C00X C01E 1.422(5) . ?
C00Y C01A 1.400(6) . ?
C00Z C01L 1.387(5) . ?
C010 C01N 1.387(5) . ?
C011 C016 1.385(5) . ?
C012 C01U 1.371(5) . ?
C013 C01O 1.404(6) . ?
C014 C01Q 1.453(5) . ?
C015 C01F 1.386(6) . ?
C016 C01H 1.402(5) . ?
C017 C01S 1.391(5) . ?
C018 C01R 1.389(5) . ?
C019 C01D 1.385(6) . ?
C01A C01K 1.399(5) . ?
C01B C01T 1.396(6) . ?
C01D C01E 1.405(6) . ?
C01F C01L 1.397(6) . ?
C01J C01W 1.424(5) . ?
C01M C01N 1.394(7) . ?
C01M C01Q 1.384(7) . ?
C01O C01R 1.412(6) . ?
C01S C01V 1.390(8) . ?
C01T C01U 1.421(6) . ?
C01V C01W 1.409(8) . ?
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 0.094 0.222 0.691 8.0 0.0 ?
2 0.406 0.722 0.809 8.0 0.0 ?
3 0.594 0.278 0.191 8.0 0.0 ?
4 0.906 0.778 0.309 8.0 0.0 ?
