#------------------------------------------------------------------------------
#$Date: 2025-04-05 07:00:41 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/16/02/7160293.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_7160293
loop_
_publ_author_name
'Yang, Sha'
'Zhou, Jie'
'Gan, Ziyang'
'Wu, Shuai'
'Shi, Dan'
'Yan, Hong'
'Xie, Lili'
'Cheng, Jiajia'
'Li, Yuanming'
_publ_section_title
;
 Synthesis, structure, and reactivity of fully aryl-substituted pyrroles:
 toward the synthesis of nitrogen-doped buckybowls.
;
_journal_issue                   4
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              822
_journal_page_last               826
_journal_paper_doi               10.1039/d4ob01835d
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C39 H29 N O5'
_chemical_formula_sum            'C39 H29 N O5'
_chemical_formula_weight         591.669
_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_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-12-16 deposited with the CCDC.	2024-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.969(8)
_cell_angle_beta                 95.072(8)
_cell_angle_gamma                93.817(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4039(8)
_cell_length_b                   13.9229(12)
_cell_length_c                   16.6050(14)
_cell_measurement_reflns_used    3083
_cell_measurement_temperature    293
_cell_measurement_theta_max      22.7810
_cell_measurement_theta_min      2.3540
_cell_volume                     1593.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  78.00   0.50    3.00    --  -10.90  55.00-180.00  174
  2  ω    -81.00 -55.00   0.50    3.00    --  -10.90  55.00  60.00   52
  3  ω    -27.00  77.00   0.50    3.00    --  -10.90  55.00  60.00  208
  4  ω    -29.00  79.00   0.50    3.00    --  -10.90  55.00 -60.00  216
  5  ω    -86.00 -60.00   0.50    3.00    --  -10.90  43.00  90.00   52
  6  ω    -48.00  60.00   0.50    3.00    --  -10.90  43.00  90.00  216
  7  ω     -8.00  76.00   0.50    3.00    --  -10.90  29.00 -60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0230622000
_diffrn_orient_matrix_UB_12      0.0512942000
_diffrn_orient_matrix_UB_13      0.0141348000
_diffrn_orient_matrix_UB_21      0.0325330000
_diffrn_orient_matrix_UB_22      0.0059381000
_diffrn_orient_matrix_UB_23      0.0430821000
_diffrn_orient_matrix_UB_31      0.0880890000
_diffrn_orient_matrix_UB_32      0.0174189000
_diffrn_orient_matrix_UB_33      -0.0062562000
_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  0.0743
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.9993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21016
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.9993
_diffrn_reflns_theta_full        25.0267
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             620.316
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.4822
_refine_diff_density_min         -0.3678
_refine_diff_density_rms         0.0947
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             8.5962
_refine_ls_goodness_of_fit_ref   1.0203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    50
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0203
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1311P)²+0.1656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1959
_refine_ls_wR_factor_ref         0.2311
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                3237
_reflns_number_total             5625
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ob01835d2.cif
_cod_data_source_block           4c
_cod_depositor_comments
'Adding full bibliography for 7160293--7160294.cif.'
_cod_database_code               7160293
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C00G(H00G), C00I(H00I), C00M(H00M), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011),
 C012(H012), C013(H013), C017(H017), C018(H018), C019(H019)
2.b Idealised Me refined as rotating group:
 C015(H01a,H01b,H01c), C016(H01d,H01e,H01f), C01A(H01g,H01h,H01i), C01B(H01j,
 H01k,H01l)
;
_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.786
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
O002 O 0.8058(3) 0.70563(19) 0.14764(18) 0.0621(7) Uani 1.000000 .
O003 O 0.2356(3) 0.5166(2) 0.06576(17) 0.0633(7) Uani 1.000000 .
O004 O 0.8397(4) 0.6567(2) 0.73858(16) 0.0641(7) Uani 1.000000 .
O005 O 0.4587(4) -0.0436(2) 0.2995(2) 0.0866(10) Uani 1.000000 .
O006 O 0.9759(4) -0.0218(2) 0.1546(2) 0.0802(9) Uani 1.000000 .
N001 N 0.6576(4) 0.33127(19) 0.23705(16) 0.0400(7) Uani 1.000000 .
C007 C 0.7146(4) 0.3711(2) 0.3795(2) 0.0396(8) Uani 1.000000 .
C009 C 0.7149(4) 0.5655(2) 0.4299(2) 0.0395(8) Uani 1.000000 .
C00A C 0.7510(4) 0.3724(2) 0.4683(2) 0.0384(8) Uani 1.000000 .
C00B C 0.6629(4) 0.4375(2) 0.2721(2) 0.0393(8) Uani 1.000000 .
C00C C 0.7538(4) 0.5623(2) 0.5120(2) 0.0418(8) Uani 1.000000 .
C00D C 0.6966(4) 0.4649(2) 0.3609(2) 0.0363(7) Uani 1.000000 .
C00E C 0.6181(4) 0.4976(2) 0.2160(2) 0.0395(8) Uani 1.000000 .
C00F C 0.7036(4) 0.1787(2) 0.2781(2) 0.0398(8) Uani 1.000000 .
C00G C 0.4459(4) 0.4771(2) 0.1686(2) 0.0408(8) Uani 1.000000 .
H00G H 0.3611(4) 0.4274(2) 0.1732(2) 0.0489(10) Uiso 1.000000 R
C00H C 0.6288(5) 0.2721(2) 0.1461(2) 0.0410(8) Uani 1.000000 .
C00I C 0.7413(5) 0.5733(2) 0.2107(2) 0.0420(8) Uani 1.000000 .
H00I H 0.8555(5) 0.5876(2) 0.2429(2) 0.0504(10) Uiso 1.000000 R
C00J C 0.7690(4) 0.4702(2) 0.5307(2) 0.0415(8) Uani 1.000000 .
C00K C 0.6906(4) 0.2894(2) 0.3010(2) 0.0396(8) Uani 1.000000 .
C00L C 0.7814(4) 0.6474(3) 0.5889(2) 0.0458(9) Uani 1.000000 .
C00M C 0.5793(5) 0.1166(3) 0.2997(2) 0.0487(9) Uani 1.000000 .
H00M H 0.4868(5) 0.1453(3) 0.3316(2) 0.0584(11) Uiso 1.000000 R
C00N C 0.6946(5) 0.6283(2) 0.1571(2) 0.0453(9) Uani 1.000000 .
C00O C 0.4022(5) 0.5314(3) 0.1146(2) 0.0451(9) Uani 1.000000 .
C00P C 0.8011(4) 0.4918(3) 0.6197(2) 0.0457(9) Uani 1.000000 .
C00Q C 0.8133(4) 0.6070(3) 0.6618(2) 0.0496(9) Uani 1.000000 .
C00R C 0.5246(5) 0.6066(3) 0.1087(2) 0.0479(9) Uani 1.000000 .
H00R H 0.4937(5) 0.6427(3) 0.0725(2) 0.0574(11) Uiso 1.000000 R
C00S C 0.7694(5) 0.2915(3) 0.5002(2) 0.0485(9) Uani 1.000000 .
H00S H 0.7609(5) 0.2241(3) 0.4620(2) 0.0582(11) Uiso 1.000000 R
C00T C 0.8436(5) 0.1342(2) 0.2301(2) 0.0454(9) Uani 1.000000 .
H00T H 0.9314(5) 0.1750(2) 0.2163(2) 0.0545(10) Uiso 1.000000 R
C00U C 0.8142(5) 0.4120(3) 0.6495(2) 0.0530(9) Uani 1.000000 .
H00U H 0.8319(5) 0.4235(3) 0.7083(2) 0.0635(11) Uiso 1.000000 R
C00V C 0.7742(5) 0.7435(3) 0.5839(2) 0.0539(10) Uani 1.000000 .
H00V H 0.7991(5) 0.8023(3) 0.6329(2) 0.0647(11) Uiso 1.000000 R
C00W C 0.8484(5) 0.0297(3) 0.2042(2) 0.0488(9) Uani 1.000000 .
C00X C 0.7242(5) -0.0330(3) 0.2253(2) 0.0506(9) Uani 1.000000 .
H00X H 0.7301(5) -0.1036(3) 0.2070(2) 0.0607(11) Uiso 1.000000 R
C00Y C 0.5902(5) 0.0116(3) 0.2744(2) 0.0523(9) Uani 1.000000 .
C00Z C 0.6985(5) 0.6642(3) 0.4273(2) 0.0499(9) Uani 1.000000 .
H00Z H 0.6675(5) 0.6725(3) 0.3748(2) 0.0599(11) Uiso 1.000000 R
C010 C 0.8004(5) 0.3123(3) 0.5886(2) 0.0547(10) Uani 1.000000 .
H010 H 0.8124(5) 0.2576(3) 0.6082(2) 0.0657(12) Uiso 1.000000 R
C011 C 0.7282(5) 0.7497(3) 0.5026(3) 0.0564(10) Uani 1.000000 .
H011 H 0.7168(5) 0.8142(3) 0.4987(3) 0.0677(12) Uiso 1.000000 R
C012 C 0.7672(6) 0.2729(3) 0.0966(2) 0.0603(10) Uani 1.000000 .
H012 H 0.8787(6) 0.3112(3) 0.1212(2) 0.0723(12) Uiso 1.000000 R
C013 C 0.4660(5) 0.2150(3) 0.1107(3) 0.0644(11) Uani 1.000000 .
H013 H 0.3737(5) 0.2145(3) 0.1451(3) 0.0773(13) Uiso 1.000000 R
C015 C 0.9838(5) 0.7292(3) 0.1923(3) 0.0714(12) Uani 1.000000 .
H01a H 0.9773(6) 0.743(2) 0.2526(4) 0.1071(18) Uiso 1.000000 GR
H01b H 1.0531(13) 0.6720(9) 0.1701(13) 0.1071(18) Uiso 1.000000 GR
H01c H 1.0418(15) 0.7886(14) 0.1845(16) 0.1071(18) Uiso 1.000000 GR
C016 C 0.1122(6) 0.4333(3) 0.0640(3) 0.0739(13) Uani 1.000000 .
H01d H 0.082(3) 0.4437(12) 0.1212(5) 0.1108(19) Uiso 1.000000 GR
H01e H 0.0033(18) 0.4294(15) 0.0265(16) 0.1108(19) Uiso 1.000000 GR
H01f H 0.1678(17) 0.3704(4) 0.0430(19) 0.1108(19) Uiso 1.000000 GR
C017 C 0.7381(7) 0.2157(3) 0.0094(3) 0.0767(13) Uani 1.000000 .
H017 H 0.8302(7) 0.2162(3) -0.0251(3) 0.0920(15) Uiso 1.000000 R
C018 C 0.5767(7) 0.1588(3) -0.0263(3) 0.0764(13) Uani 1.000000 .
H018 H 0.5593(7) 0.1201(3) -0.0850(3) 0.0917(16) Uiso 1.000000 R
C019 C 0.4387(7) 0.1581(3) 0.0236(3) 0.0811(14) Uani 1.000000 .
H019 H 0.3275(7) 0.1195(3) -0.0012(3) 0.0973(16) Uiso 1.000000 R
C01A C 0.4686(7) -0.1491(3) 0.2817(4) 0.0967(17) Uani 1.000000 .
H01g H 0.376(4) -0.1750(7) 0.308(2) 0.145(3) Uiso 1.000000 GR
H01h H 0.449(5) -0.1846(5) 0.2204(4) 0.145(3) Uiso 1.000000 GR
H01i H 0.587(2) -0.1597(4) 0.304(2) 0.145(3) Uiso 1.000000 GR
C01B C 1.1118(8) 0.0395(4) 0.1344(4) 0.115(2) Uani 1.000000 .
H01j H 1.176(4) 0.088(2) 0.1868(4) 0.173(3) Uiso 1.000000 GR
H01k H 1.196(4) -0.0035(6) 0.102(3) 0.173(3) Uiso 1.000000 GR
H01l H 1.0560(10) 0.076(3) 0.101(3) 0.173(3) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C015 O002 C00N 118.3(3) . . ?
C016 O003 C00O 117.1(3) . . ?
C01A O005 C00Y 119.3(3) . . ?
C01B O006 C00W 116.4(3) . . ?
C00H N001 C00B 124.8(3) . . ?
C00K N001 C00B 111.1(3) . . ?
C00K N001 C00H 124.1(3) . . ?
C00D C007 C00A 121.7(3) . . ?
C00K C007 C00A 130.7(3) . . ?
C00K C007 C00D 107.5(3) . . ?
C00D C009 C00C 114.2(3) . . ?
C00Z C009 C00C 114.5(3) . . ?
C00Z C009 C00D 131.3(3) . . ?
C00J C00A C007 113.9(3) . . ?
C00S C00A C007 130.8(3) . . ?
C00S C00A C00J 115.3(3) . . ?
C00D C00B N001 107.2(3) . . ?
C00E C00B N001 120.3(3) . . ?
C00E C00B C00D 132.2(3) . . ?
C00J C00C C009 124.4(3) . . ?
C00L C00C C009 125.8(3) . . ?
C00L C00C C00J 109.8(3) . . ?
C009 C00D C007 121.5(3) . . ?
C00B C00D C007 107.4(3) . . ?
C00B C00D C009 131.1(3) . . ?
C00G C00E C00B 118.5(3) . . ?
C00I C00E C00B 121.5(3) . . ?
C00I C00E C00G 120.0(3) . . ?
C00M C00F C00K 121.8(3) . . ?
C00T C00F C00K 119.2(3) . . ?
C00T C00F C00M 119.0(3) . . ?
H00G C00G C00E 120.28(19) . . ?
C00O C00G C00E 119.4(3) . . ?
C00O C00G H00G 120.3(2) . . ?
C012 C00H N001 119.3(3) . . ?
C013 C00H N001 119.8(3) . . ?
C013 C00H C012 120.9(3) . . ?
H00I C00I C00E 120.01(19) . . ?
C00N C00I C00E 120.0(3) . . ?
C00N C00I H00I 120.0(2) . . ?
C00C C00J C00A 124.2(3) . . ?
C00P C00J C00A 124.9(3) . . ?
C00P C00J C00C 110.9(3) . . ?
C007 C00K N001 106.7(3) . . ?
C00F C00K N001 120.4(3) . . ?
C00F C00K C007 132.7(3) . . ?
C00Q C00L C00C 107.1(3) . . ?
C00V C00L C00C 118.3(3) . . ?
C00V C00L C00Q 134.5(3) . . ?
H00M C00M C00F 119.66(19) . . ?
C00Y C00M C00F 120.7(3) . . ?
C00Y C00M H00M 119.7(2) . . ?
C00I C00N O002 124.8(3) . . ?
C00R C00N O002 115.1(3) . . ?
C00R C00N C00I 120.1(3) . . ?
C00G C00O O003 123.4(3) . . ?
C00R C00O O003 115.6(3) . . ?
C00R C00O C00G 120.9(3) . . ?
C00Q C00P C00J 106.5(3) . . ?
C00U C00P C00J 118.8(3) . . ?
C00U C00P C00Q 134.7(3) . . ?
C00L C00Q O004 127.2(3) . . ?
C00P C00Q O004 127.1(4) . . ?
C00P C00Q C00L 105.6(3) . . ?
C00O C00R C00N 119.6(3) . . ?
H00R C00R C00N 120.2(2) . . ?
H00R C00R C00O 120.2(2) . . ?
H00S C00S C00A 119.9(2) . . ?
C010 C00S C00A 120.1(3) . . ?
C010 C00S H00S 119.9(2) . . ?
H00T C00T C00F 120.47(19) . . ?
C00W C00T C00F 119.1(3) . . ?
C00W C00T H00T 120.5(2) . . ?
H00U C00U C00P 121.0(2) . . ?
C010 C00U C00P 118.0(3) . . ?
C010 C00U H00U 121.0(2) . . ?
H00V C00V C00L 121.2(2) . . ?
C011 C00V C00L 117.6(3) . . ?
C011 C00V H00V 121.2(2) . . ?
C00T C00W O006 123.6(3) . . ?
C00X C00W O006 114.1(3) . . ?
C00X C00W C00T 122.3(3) . . ?
H00X C00X C00W 120.9(2) . . ?
C00Y C00X C00W 118.3(3) . . ?
C00Y C00X H00X 120.9(2) . . ?
C00M C00Y O005 116.0(3) . . ?
C00X C00Y O005 123.3(3) . . ?
C00X C00Y C00M 120.6(3) . . ?
H00Z C00Z C009 119.7(2) . . ?
C011 C00Z C009 120.6(3) . . ?
C011 C00Z H00Z 119.7(2) . . ?
C00U C010 C00S 122.8(3) . . ?
H010 C010 C00S 118.6(2) . . ?
H010 C010 C00U 118.6(2) . . ?
C00Z C011 C00V 123.0(3) . . ?
H011 C011 C00V 118.5(2) . . ?
H011 C011 C00Z 118.5(2) . . ?
H012 C012 C00H 120.6(2) . . ?
C017 C012 C00H 118.8(4) . . ?
C017 C012 H012 120.6(3) . . ?
H013 C013 C00H 120.1(2) . . ?
C019 C013 C00H 119.8(4) . . ?
C019 C013 H013 120.1(3) . . ?
H01a C015 O002 109.5 . . ?
H01b C015 O002 109.5 . . ?
H01b C015 H01a 109.5 . . ?
H01c C015 O002 109.5 . . ?
H01c C015 H01a 109.5 . . ?
H01c C015 H01b 109.5 . . ?
H01d C016 O003 109.5 . . ?
H01e C016 O003 109.5 . . ?
H01e C016 H01d 109.5 . . ?
H01f C016 O003 109.5 . . ?
H01f C016 H01d 109.5 . . ?
H01f C016 H01e 109.5 . . ?
H017 C017 C012 119.7(3) . . ?
C018 C017 C012 120.7(4) . . ?
C018 C017 H017 119.7(3) . . ?
H018 C018 C017 119.8(3) . . ?
C019 C018 C017 120.3(4) . . ?
C019 C018 H018 119.8(3) . . ?
C018 C019 C013 119.5(4) . . ?
H019 C019 C013 120.2(3) . . ?
H019 C019 C018 120.2(3) . . ?
H01g C01A O005 109.5 . . ?
H01h C01A O005 109.5 . . ?
H01h C01A H01g 109.5 . . ?
H01i C01A O005 109.5 . . ?
H01i C01A H01g 109.5 . . ?
H01i C01A H01h 109.5 . . ?
H01j C01B O006 109.5 . . ?
H01k C01B O006 109.5 . . ?
H01k C01B H01j 109.5 . . ?
H01l C01B O006 109.5 . . ?
H01l C01B H01j 109.5 . . ?
H01l C01B H01k 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
O002 C00N 1.371(4) . ?
O002 C015 1.413(5) . ?
O003 C00O 1.377(4) . ?
O003 C016 1.418(5) . ?
O004 C00Q 1.216(4) . ?
O005 C00Y 1.380(4) . ?
O005 C01A 1.403(5) . ?
O006 C00W 1.381(4) . ?
O006 C01B 1.411(6) . ?
N001 C00B 1.388(4) . ?
N001 C00H 1.440(4) . ?
N001 C00K 1.386(4) . ?
C007 C00A 1.468(4) . ?
C007 C00D 1.453(4) . ?
C007 C00K 1.395(4) . ?
C009 C00C 1.385(5) . ?
C009 C00D 1.465(4) . ?
C009 C00Z 1.402(5) . ?
C00A C00J 1.391(4) . ?
C00A C00S 1.407(5) . ?
C00B C00D 1.385(4) . ?
C00B C00E 1.482(5) . ?
C00C C00J 1.427(5) . ?
C00C C00L 1.400(5) . ?
C00E C00G 1.396(4) . ?
C00E C00I 1.378(4) . ?
C00F C00K 1.468(4) . ?
C00F C00M 1.374(5) . ?
C00F C00T 1.410(4) . ?
C00G H00G 0.9300 . ?
C00G C00O 1.388(5) . ?
C00H C012 1.372(5) . ?
C00H C013 1.363(5) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.395(5) . ?
C00J C00P 1.400(5) . ?
C00L C00Q 1.506(5) . ?
C00L C00V 1.372(5) . ?
C00M H00M 0.9300 . ?
C00M C00Y 1.387(5) . ?
C00N C00R 1.388(5) . ?
C00O C00R 1.374(5) . ?
C00P C00Q 1.507(5) . ?
C00P C00U 1.367(5) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.391(5) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.372(5) . ?
C00U H00U 0.9300 . ?
C00U C010 1.401(5) . ?
C00V H00V 0.9300 . ?
C00V C011 1.396(5) . ?
C00W C00X 1.375(5) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.384(5) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.388(5) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C017 1.382(6) . ?
C013 H013 0.9300 . ?
C013 C019 1.381(6) . ?
C015 H01a 0.9600 . ?
C015 H01b 0.9600 . ?
C015 H01c 0.9600 . ?
C016 H01d 0.9600 . ?
C016 H01e 0.9600 . ?
C016 H01f 0.9600 . ?
C017 H017 0.9300 . ?
C017 C018 1.354(7) . ?
C018 H018 0.9300 . ?
C018 C019 1.373(7) . ?
C019 H019 0.9300 . ?
C01A H01g 0.9600 . ?
C01A H01h 0.9600 . ?
C01A H01i 0.9600 . ?
C01B H01j 0.9600 . ?
C01B H01k 0.9600 . ?
C01B H01l 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
O002 C00N C00I C00E 179.3(3) . . . . ?
O002 C00N C00R C00O -179.0(3) . . . . ?
O003 C00O C00G C00E -179.7(3) . . . . ?
O003 C00O C00R C00N 178.6(3) . . . . ?
O004 C00Q C00L C00C -178.8(4) . . . . ?
O004 C00Q C00L C00V 0.9(5) . . . . ?
O004 C00Q C00P C00J 179.9(4) . . . . ?
O004 C00Q C00P C00U -0.1(5) . . . . ?
O005 C00Y C00M C00F 179.9(3) . . . . ?
O005 C00Y C00X C00W -179.9(4) . . . . ?
O006 C00W C00T C00F 177.7(3) . . . . ?
O006 C00W C00X C00Y -179.5(3) . . . . ?
N001 C00B C00D C007 0.8(3) . . . . ?
N001 C00B C00D C009 -179.5(2) . . . . ?
N001 C00B C00E C00G 59.4(3) . . . . ?
N001 C00B C00E C00I -121.4(3) . . . . ?
N001 C00H C012 C017 179.9(3) . . . . ?
N001 C00H C013 C019 -179.8(4) . . . . ?
N001 C00K C007 C00A 179.2(2) . . . . ?
N001 C00K C007 C00D -0.5(3) . . . . ?
N001 C00K C00F C00M -115.2(3) . . . . ?
N001 C00K C00F C00T 62.6(3) . . . . ?
C007 C00A C00J C00C 0.2(3) . . . . ?
C007 C00A C00J C00P 179.0(3) . . . . ?
C007 C00A C00S C010 -178.6(4) . . . . ?
C007 C00D C009 C00C 1.3(3) . . . . ?
C007 C00D C009 C00Z -178.2(3) . . . . ?
C007 C00D C00B C00E 174.3(2) . . . . ?
C007 C00K C00F C00M 68.8(4) . . . . ?
C007 C00K C00F C00T -113.4(4) . . . . ?
C009 C00C C00J C00A 1.7(4) . . . . ?
C009 C00C C00J C00P -177.3(3) . . . . ?
C009 C00C C00L C00Q 178.1(3) . . . . ?
C009 C00C C00L C00V -1.6(4) . . . . ?
C009 C00D C00B C00E -6.0(4) . . . . ?
C009 C00Z C011 C00V -0.3(4) . . . . ?
C00A C00J C00C C00L -179.2(3) . . . . ?
C00A C00J C00P C00Q 179.2(3) . . . . ?
C00A C00J C00P C00U -0.8(4) . . . . ?
C00A C00S C010 C00U 0.1(4) . . . . ?
C00B C00E C00G C00O -179.0(3) . . . . ?
C00B C00E C00I C00N 179.9(3) . . . . ?
C00C C00J C00P C00Q -1.8(3) . . . . ?
C00C C00J C00P C00U 178.2(3) . . . . ?
C00C C00L C00Q C00P -0.1(3) . . . . ?
C00C C00L C00V C011 4.0(4) . . . . ?
C00E C00G C00O C00R -1.5(4) . . . . ?
C00E C00I C00N C00R -0.3(4) . . . . ?
C00F C00M C00Y C00X -1.4(4) . . . . ?
C00F C00T C00W C00X -1.8(4) . . . . ?
C00G C00O C00R C00N 0.3(4) . . . . ?
C00H C012 C017 C018 -0.9(5) . . . . ?
C00H C013 C019 C018 0.6(5) . . . . ?
C00I C00N C00R C00O 0.6(4) . . . . ?
C00J C00P C00Q C00L 1.1(3) . . . . ?
C00J C00P C00U C010 1.9(4) . . . . ?
C00L C00Q C00P C00U -178.9(3) . . . . ?
C00L C00V C011 C00Z -3.2(4) . . . . ?
C00M C00Y C00X C00W 1.6(4) . . . . ?
C00P C00U C010 C00S -1.7(4) . . . . ?
C00T C00W C00X C00Y 0.1(4) . . . . ?
C012 C017 C018 C019 0.7(5) . . . . ?
C013 C019 C018 C017 -0.5(6) . . . . ?
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 -0.987 0.000 0.500 182.7 43.0 ?
