#------------------------------------------------------------------------------
#$Date: 2024-05-05 07:05:58 +0300 (Sun, 05 May 2024) $
#$Revision: 291697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159855.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_7159855
loop_
_publ_author_name
'Barlow, Sean R.'
'Halcovitch, Nathan R.'
'Evans, Nicholas H.'
_publ_section_title
;
 A pyridine-N-oxide catenane for cation recognition.
;
_journal_issue                   15
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3001
_journal_page_last               3008
_journal_paper_doi               10.1039/d4ob00176a
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C31 H29 N3 O5, [+ solvents]'
_chemical_formula_sum            'C31 H29 N3 O5'
_chemical_formula_weight         523.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-05-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-11-02 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.718(2)
_cell_angle_beta                 111.425(3)
_cell_angle_gamma                105.578(3)
_cell_formula_units_Z            4
_cell_length_a                   14.6339(5)
_cell_length_b                   15.1689(5)
_cell_length_c                   16.0492(3)
_cell_measurement_reflns_used    12442
_cell_measurement_temperature    139.9(4)
_cell_measurement_theta_max      75.5180
_cell_measurement_theta_min      4.6080
_cell_volume                     2986.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_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 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      139.9(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2282
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00   10.00    --  -41.73  38.00-180.00   99
  2  ω    -70.00  31.00   1.00   10.00    --  -41.73  57.00  30.00  101
  3  ω   -114.00 -14.00   1.00   10.00    --  -41.73 -57.00-120.00  100
  4  ω      8.00  42.00   1.00   10.00    --   41.73  81.00 125.27   34
  5  ω      6.00  82.00   1.00   10.00    --   41.73 -99.00  60.00   76
  6  ω     10.00  36.00   1.00   10.00    --   41.73  73.00-111.21   26
  7  ω      8.00  42.00   1.00   10.00    --   41.73  81.00-171.02   34
  8  ω     83.00 178.00   1.00   40.00    --  112.00  61.00-150.00   95
  9  ω     82.00 178.00   1.00   40.00    --  112.00  68.00 -84.15   96
 10  ω     36.00 145.00   1.00   40.00    --  112.00 -77.00 150.00  109
 11  ω     83.00 178.00   1.00   40.00    --  112.00  61.00 150.00   95
 12  ω     83.00 178.00   1.00   40.00    --  112.00  61.00 120.00   95
 13  ω     29.00 107.00   1.00   40.00    --  112.00 -94.00-120.00   78
 14  ω     39.00 109.00   1.00   40.00    --  112.00-111.00   0.00   70
 15  ω     40.00 141.00   1.00   40.00    --  112.00 -61.00 -30.00  101
 16  ω     84.00 178.00   1.00   40.00    --  112.00  30.00-150.00   94
 17  ω     84.00 178.00   1.00   40.00    --  112.00  30.00 -90.00   94
 18  ω     39.00 109.00   1.00   40.00    --  112.00-111.00 -60.00   70
 19  ω     39.00 109.00   1.00   40.00    --  112.00-111.00  60.00   70
 20  ω     29.00 107.00   1.00   40.00    --  112.00 -94.00 120.00   78
 21  ω     39.00 109.00   1.00   40.00    --  112.00-111.00-150.00   70
 22  ω     39.00 109.00   1.00   40.00    --  112.00-111.00-120.00   70
 23  ω     39.00 138.00   1.00   40.00    --  112.00 -45.00-120.00   99
 24  ω     39.00 109.00   1.00   40.00    --  112.00-111.00 -30.00   70
 25  ω    104.00 178.00   1.00   40.00    --  112.00 111.00-150.00   74
 26  ω    104.00 178.00   1.00   40.00    --  112.00 111.00 -30.00   74
 27  ω     36.00 140.00   1.00   40.00    --  112.00 -30.00 -90.00  104
 28  ω     40.00 126.00   1.00   40.00    --  112.00-142.00-147.28   86
 29  ω     39.00 109.00   1.00   40.00    --  112.00-111.00  30.00   70
 30  ω     39.00 109.00   1.00   40.00    --  112.00-111.00  90.00   70
 31  ω     34.00 108.00   1.00   40.00    --  112.00-104.00  98.20   74
 32  ω   -116.00 -17.00   1.00   10.00    --  -41.73 -38.00  30.00   99
 33  ω    -87.00  -6.00   1.00   10.00    --  -41.73 125.00-180.00   81
 34  ω      9.00  42.00   1.00   10.00    --   41.73  80.00  16.77   33
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0335461000
_diffrn_orient_matrix_UB_12      0.0700575000
_diffrn_orient_matrix_UB_13      0.0564864000
_diffrn_orient_matrix_UB_21      0.0937540000
_diffrn_orient_matrix_UB_22      0.0879877000
_diffrn_orient_matrix_UB_23      0.0140037000
_diffrn_orient_matrix_UB_31      -0.0713444000
_diffrn_orient_matrix_UB_32      0.0082701000
_diffrn_orient_matrix_UB_33      -0.0936931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48309
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.266
_diffrn_reflns_theta_min         3.510
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
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    1.164
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0658
_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)+(0.1073P)²+0.1992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8456
_reflns_number_total             12420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00176a2.cif
_cod_data_source_block           ne129_auto
_cod_depositor_comments
'Adding full bibliography for 7159855--7159856.cif.'
_cod_original_cell_volume        2986.62(17)
_cod_database_code               7159855
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C56  H56  N56  O56 '
_chemical_oxdiff_usercomment     SB137
_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   0.987
_shelx_estimated_absorpt_t_min   0.950
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C23(H23A,H23B), C30(H30A,H30B),
 C31(H31A,H31B), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C14A(H14C,H14D), C23A(H23C,
 H23D), C30A(H30C,H30D), C31A(H31C,H31D)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2A), C3(H3A), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29),
  N2A(H2AA), C2A(H2AB), C3A(H3AB), C4A(H4A), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C17A(H17A), C18A(H18A), C19A(H19A), C21A(H21A), C25A(H25A),
 C26A(H26A), C28A(H28A), C29A(H29A)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 174 electrons were 
found in a volume of 569 A^3 per unit cell. 
This is consistent with the presence of 
3 molecules of CHCl3 per Unit Cell 
which account for 174 electrons.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method
'mounted on a Mitegen loop using Paratone-N oil'
_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 2.341
_oxdiff_exptl_absorpt_empirical_full_min 0.465
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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
O1 O 0.02663(16) 0.32549(18) 0.57510(14) 0.0704(5) Uani 1 1 d . . . . .
O2 O -0.02930(19) 0.2084(2) 0.36851(15) 0.0790(6) Uani 1 1 d . . . . .
O3 O 0.4834(2) 0.0722(2) 0.35556(16) 0.0992(8) Uani 1 1 d . . . . .
O4 O 0.75314(16) 0.36608(16) 0.85308(12) 0.0691(5) Uani 1 1 d . . . . .
O5 O 0.28765(17) 0.56224(17) 0.77303(14) 0.0691(5) Uani 1 1 d . . . . .
N1 N 0.06752(18) 0.3932(2) 0.54627(16) 0.0645(6) Uani 1 1 d . . . . .
N2 N 0.39542(19) 0.05073(17) 0.44341(16) 0.0615(5) Uani 1 1 d . . . . .
H2 H 0.393(3) 0.064(2) 0.498(2) 0.064(8) Uiso 1 1 d . . . . .
N3 N 0.58069(17) 0.26716(16) 0.79012(13) 0.0559(5) Uani 1 1 d . . . . .
H3 H 0.524728 0.222088 0.738852 0.067 Uiso 1 1 calc R U . . .
C1 C 0.1553(2) 0.4752(2) 0.61265(19) 0.0618(6) Uani 1 1 d . . . . .
C2 C 0.1970(3) 0.5504(3) 0.5853(2) 0.0729(8) Uani 1 1 d . . . . .
H2A H 0.257727 0.607021 0.631064 0.087 Uiso 1 1 calc R U . . .
C3 C 0.1487(3) 0.5424(3) 0.4893(2) 0.0749(9) Uani 1 1 d . . . . .
H3A H 0.174421 0.594561 0.469665 0.090 Uiso 1 1 calc R U . . .
C4 C 0.0640(3) 0.4584(3) 0.4243(2) 0.0749(9) Uani 1 1 d . . . . .
H4 H 0.032415 0.452120 0.358890 0.090 Uiso 1 1 calc R U . . .
C5 C 0.0231(2) 0.3823(3) 0.45118(19) 0.0683(7) Uani 1 1 d . . . . .
C6 C -0.0651(3) 0.2873(3) 0.3832(2) 0.0799(9) Uani 1 1 d . . . . .
H6A H -0.117774 0.270925 0.408028 0.096 Uiso 1 1 calc R U . . .
H6B H -0.101216 0.294223 0.320872 0.096 Uiso 1 1 calc R U . . .
C7 C 0.0291(3) 0.2169(3) 0.3151(3) 0.0903(11) Uani 1 1 d . . . . .
H7A H 0.078660 0.285764 0.338226 0.108 Uiso 1 1 calc R U . . .
H7B H -0.020285 0.198311 0.246780 0.108 Uiso 1 1 calc R U . . .
C8 C 0.0911(3) 0.1517(3) 0.3251(2) 0.0743(8) Uani 1 1 d . . . . .
C9 C 0.1592(4) 0.1562(4) 0.2828(3) 0.0988(13) Uani 1 1 d . . . . .
H9 H 0.162518 0.197238 0.246164 0.119 Uiso 1 1 calc R U . . .
C10 C 0.2217(4) 0.1020(3) 0.2932(3) 0.0923(11) Uani 1 1 d . . . . .
H10 H 0.268385 0.106605 0.264571 0.111 Uiso 1 1 calc R U . . .
C11 C 0.2167(2) 0.0402(2) 0.34595(18) 0.0626(6) Uani 1 1 d . . . . .
C12 C 0.1488(2) 0.0347(2) 0.38690(18) 0.0616(6) Uani 1 1 d . . . . .
H12 H 0.144228 -0.007824 0.422013 0.074 Uiso 1 1 calc R U . . .
C13 C 0.0862(2) 0.0908(2) 0.37770(18) 0.0651(6) Uani 1 1 d . . . . .
H13 H 0.040500 0.087173 0.407400 0.078 Uiso 1 1 calc R U . . .
C14 C 0.2919(3) -0.0126(2) 0.3631(2) 0.0691(7) Uani 1 1 d . . . . .
H14A H 0.261338 -0.071304 0.376559 0.083 Uiso 1 1 calc R U . . .
H14B H 0.300758 -0.034648 0.304729 0.083 Uiso 1 1 calc R U . . .
C15 C 0.4822(3) 0.0904(2) 0.43317(19) 0.0645(6) Uani 1 1 d . . . . .
C16 C 0.5815(2) 0.15920(19) 0.52224(18) 0.0578(5) Uani 1 1 d . . . . .
C17 C 0.6780(3) 0.1890(2) 0.5186(2) 0.0662(6) Uani 1 1 d . . . . .
H17 H 0.680392 0.164967 0.459873 0.079 Uiso 1 1 calc R U . . .
C18 C 0.7699(2) 0.2526(2) 0.5987(2) 0.0676(7) Uani 1 1 d . . . . .
H18 H 0.835319 0.272160 0.595216 0.081 Uiso 1 1 calc R U . . .
C19 C 0.7669(2) 0.2883(2) 0.6849(2) 0.0634(6) Uani 1 1 d . . . . .
H19 H 0.830421 0.332364 0.740351 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6710(2) 0.25946(18) 0.69011(17) 0.0550(5) Uani 1 1 d . . . . .
C21 C 0.5789(2) 0.19554(18) 0.60902(17) 0.0546(5) Uani 1 1 d . . . . .
H21 H 0.513316 0.176130 0.612267 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6708(2) 0.30145(19) 0.78435(17) 0.0559(5) Uani 1 1 d . . . . .
C23 C 0.5696(2) 0.3003(2) 0.87712(16) 0.0594(6) Uani 1 1 d . . . . .
H23A H 0.641252 0.335537 0.932227 0.071 Uiso 1 1 calc R U . . .
H23B H 0.532295 0.242623 0.888235 0.071 Uiso 1 1 calc R U . . .
C24 C 0.50894(19) 0.36711(19) 0.87223(14) 0.0532(5) Uani 1 1 d . . . . .
C25 C 0.4136(2) 0.3388(2) 0.87549(19) 0.0638(6) Uani 1 1 d . . . . .
H25 H 0.384596 0.276145 0.878433 0.077 Uiso 1 1 calc R U . . .
C26 C 0.3585(2) 0.4012(2) 0.87453(19) 0.0648(6) Uani 1 1 d . . . . .
H26 H 0.292640 0.380818 0.877295 0.078 Uiso 1 1 calc R U . . .
C27 C 0.3988(2) 0.4919(2) 0.86959(15) 0.0581(6) Uani 1 1 d . . . . .
C28 C 0.4958(2) 0.5206(2) 0.8665(2) 0.0644(6) Uani 1 1 d . . . . .
H28 H 0.525001 0.583097 0.863378 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5499(2) 0.4582(2) 0.8681(2) 0.0651(6) Uani 1 1 d . . . . .
H29 H 0.616186 0.478506 0.866232 0.078 Uiso 1 1 calc R U . . .
C30 C 0.3410(2) 0.5610(2) 0.86765(19) 0.0681(7) Uani 1 1 d . . . . .
H30A H 0.288105 0.540876 0.891529 0.082 Uiso 1 1 calc R U . . .
H30B H 0.392617 0.627929 0.911180 0.082 Uiso 1 1 calc R U . . .
C31 C 0.1983(2) 0.4739(2) 0.71185(18) 0.0640(6) Uani 1 1 d . . . . .
H31A H 0.143009 0.467429 0.734258 0.077 Uiso 1 1 calc R U . . .
H31B H 0.219584 0.417301 0.712874 0.077 Uiso 1 1 calc R U . . .
O1A O 0.37911(14) 0.11974(15) 0.63379(12) 0.0602(4) Uani 1 1 d . . . . .
O2A O 0.27500(14) 0.32559(16) 0.56047(13) 0.0635(4) Uani 1 1 d . . . . .
O3A O 0.8744(2) 0.7177(2) 0.86683(19) 0.0969(8) Uani 1 1 d . . . . .
O4A O 0.99585(16) 0.4970(2) 1.22142(13) 0.0753(6) Uani 1 1 d . . . . .
O5A O 0.40369(16) 0.06365(15) 0.80412(13) 0.0649(4) Uani 1 1 d . . . . .
N1A N 0.29758(16) 0.12829(17) 0.64670(14) 0.0557(4) Uani 1 1 d . . . . .
N2A N 0.81380(17) 0.55517(19) 0.81721(15) 0.0608(5) Uani 1 1 d . . . . .
H2AA H 0.803711 0.503013 0.833618 0.073 Uiso 1 1 calc R U . . .
N3A N 0.88531(19) 0.3962(2) 1.06954(17) 0.0689(6) Uani 1 1 d . . . . .
H3AA H 0.842(3) 0.384(3) 1.016(3) 0.072(9) Uiso 1 1 d . . . . .
C1A C 0.2538(2) 0.0709(2) 0.68820(18) 0.0624(6) Uani 1 1 d . . . . .
C2A C 0.1667(2) 0.0779(3) 0.6979(2) 0.0741(8) Uani 1 1 d . . . . .
H2AB H 0.136804 0.039512 0.727919 0.089 Uiso 1 1 calc R U . . .
C3A C 0.1216(2) 0.1402(3) 0.6645(2) 0.0767(8) Uani 1 1 d . . . . .
H3AB H 0.059040 0.142408 0.668510 0.092 Uiso 1 1 calc R U . . .
C4A C 0.1692(2) 0.1995(2) 0.62519(19) 0.0674(7) Uani 1 1 d . . . . .
H4A H 0.140195 0.243757 0.603384 0.081 Uiso 1 1 calc R U . . .
C5A C 0.25833(19) 0.1940(2) 0.61781(16) 0.0563(5) Uani 1 1 d . . . . .
C6A C 0.31857(19) 0.2556(2) 0.57966(17) 0.0569(5) Uani 1 1 d . . . . .
H6AA H 0.394443 0.289054 0.627150 0.068 Uiso 1 1 calc R U . . .
H6AB H 0.313911 0.213801 0.520196 0.068 Uiso 1 1 calc R U . . .
C7A C 0.3176(2) 0.3749(3) 0.5077(2) 0.0678(7) Uani 1 1 d . . . . .
H7AA H 0.288270 0.425644 0.498200 0.081 Uiso 1 1 calc R U . . .
H7AB H 0.294443 0.327099 0.443815 0.081 Uiso 1 1 calc R U . . .
C8A C 0.4375(2) 0.4225(2) 0.55796(18) 0.0608(6) Uani 1 1 d . . . . .
C9A C 0.4889(2) 0.5033(3) 0.6411(2) 0.0711(7) Uani 1 1 d . . . . .
H9A H 0.448427 0.532156 0.663873 0.085 Uiso 1 1 calc R U . . .
C10A C 0.5986(2) 0.5427(3) 0.69176(19) 0.0694(7) Uani 1 1 d . . . . .
H10A H 0.633046 0.598667 0.748758 0.083 Uiso 1 1 calc R U . . .
C11A C 0.6584(2) 0.5006(2) 0.65932(17) 0.0583(6) Uani 1 1 d . . . . .
C12A C 0.6074(2) 0.4213(2) 0.57588(19) 0.0597(6) Uani 1 1 d . . . . .
H12A H 0.647729 0.392779 0.552602 0.072 Uiso 1 1 calc R U . . .
C13A C 0.4971(2) 0.3820(2) 0.5248(2) 0.0611(6) Uani 1 1 d . . . . .
H13A H 0.462633 0.327126 0.466954 0.073 Uiso 1 1 calc R U . . .
C14A C 0.7783(2) 0.5421(3) 0.71597(19) 0.0669(7) Uani 1 1 d . . . . .
H14C H 0.806647 0.497546 0.688156 0.080 Uiso 1 1 calc R U . . .
H14D H 0.807866 0.606101 0.710284 0.080 Uiso 1 1 calc R U . . .
C15A C 0.8599(2) 0.6417(2) 0.8841(2) 0.0681(7) Uani 1 1 d . . . . .
C16A C 0.8977(2) 0.6462(2) 0.98718(19) 0.0641(6) Uani 1 1 d . . . . .
C17A C 0.9268(3) 0.7348(3) 1.0577(3) 0.0846(9) Uani 1 1 d . . . . .
H17A H 0.923949 0.790768 1.041093 0.101 Uiso 1 1 calc R U . . .
C18A C 0.9600(4) 0.7410(3) 1.1523(3) 0.0930(10) Uani 1 1 d . . . . .
H18A H 0.980321 0.801482 1.200509 0.112 Uiso 1 1 calc R U . . .
C19A C 0.9640(3) 0.6597(3) 1.1773(2) 0.0769(8) Uani 1 1 d . . . . .
H19A H 0.985409 0.664378 1.242112 0.092 Uiso 1 1 calc R U . . .
C20A C 0.93641(18) 0.5712(2) 1.10718(17) 0.0591(6) Uani 1 1 d . . . . .
C21A C 0.90459(18) 0.5655(2) 1.01225(17) 0.0589(6) Uani 1 1 d . . . . .
H21A H 0.887517 0.505889 0.964420 0.071 Uiso 1 1 calc R U . . .
C22A C 0.94228(19) 0.4856(3) 1.13658(18) 0.0638(7) Uani 1 1 d . . . . .
C23A C 0.8819(3) 0.3068(3) 1.0912(3) 0.0902(11) Uani 1 1 d . . . . .
H23C H 0.896529 0.319902 1.158950 0.108 Uiso 1 1 calc R U . . .
H23D H 0.938024 0.287257 1.082339 0.108 Uiso 1 1 calc R U . . .
C24A C 0.7754(2) 0.2241(2) 1.0277(2) 0.0690(7) Uani 1 1 d . . . . .
C25A C 0.7516(3) 0.1710(3) 0.9349(2) 0.0750(8) Uani 1 1 d . . . . .
H25A H 0.804407 0.184066 0.913179 0.090 Uiso 1 1 calc R U . . .
C26A C 0.6519(3) 0.0996(3) 0.8740(2) 0.0722(7) Uani 1 1 d . . . . .
H26A H 0.636179 0.064756 0.810341 0.087 Uiso 1 1 calc R U . . .
C27A C 0.5753(2) 0.0783(2) 0.9043(2) 0.0687(7) Uani 1 1 d . . . . .
C28A C 0.6001(3) 0.1296(3) 0.9990(2) 0.0726(8) Uani 1 1 d . . . . .
H28A H 0.548233 0.114213 1.021472 0.087 Uiso 1 1 calc R U . . .
C29A C 0.6997(3) 0.2027(3) 1.05988(19) 0.0700(7) Uani 1 1 d . . . . .
H29A H 0.715670 0.237940 1.123557 0.084 Uiso 1 1 calc R U . . .
C30A C 0.4642(3) 0.0062(3) 0.8339(3) 0.0808(9) Uani 1 1 d . . . . .
H30C H 0.464815 -0.037058 0.778231 0.097 Uiso 1 1 calc R U . . .
H30D H 0.433219 -0.034762 0.864519 0.097 Uiso 1 1 calc R U . . .
C31A C 0.3061(2) 0.0049(2) 0.7208(2) 0.0688(7) Uani 1 1 d . . . . .
H31C H 0.259730 -0.043409 0.735550 0.083 Uiso 1 1 calc R U . . .
H31D H 0.319460 -0.031006 0.669915 0.083 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 0.0181 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
C7 O2 C6 112.3(3) . . ?
C31 O5 C30 112.0(2) . . ?
O1 N1 C1 118.9(2) . . ?
O1 N1 C5 120.2(3) . . ?
C5 N1 C1 120.8(3) . . ?
C14 N2 H2 112(2) . . ?
C15 N2 H2 124(2) . . ?
C15 N2 C14 123.5(2) . . ?
C22 N3 H3 118.3 . . ?
C22 N3 C23 123.4(2) . . ?
C23 N3 H3 118.3 . . ?
N1 C1 C2 120.3(2) . . ?
N1 C1 C31 114.7(2) . . ?
C2 C1 C31 125.1(3) . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 118.6(3) . . ?
N1 C5 C6 117.2(3) . . ?
C4 C5 C6 124.2(3) . . ?
O2 C6 C5 112.8(2) . . ?
O2 C6 H6A 109.0 . . ?
O2 C6 H6B 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
O2 C7 C8 110.6(3) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C9 C8 C7 118.3(3) . . ?
C13 C8 C7 122.7(3) . . ?
C13 C8 C9 119.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C14 119.5(3) . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 C14 121.3(2) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N2 C14 C11 111.1(2) . . ?
N2 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C11 C14 H14A 109.4 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
O3 C15 N2 122.8(3) . . ?
O3 C15 C16 119.9(3) . . ?
N2 C15 C16 117.3(2) . . ?
C17 C16 C15 119.7(2) . . ?
C17 C16 C21 118.9(3) . . ?
C21 C16 C15 121.4(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C22 118.5(2) . . ?
C21 C20 C19 119.6(2) . . ?
C21 C20 C22 122.0(2) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
O4 C22 N3 122.4(2) . . ?
O4 C22 C20 120.0(2) . . ?
N3 C22 C20 117.6(2) . . ?
N3 C23 H23A 109.0 . . ?
N3 C23 H23B 109.0 . . ?
N3 C23 C24 112.76(17) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 C29 119.0(2) . . ?
C29 C24 C23 121.0(2) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 C30 121.9(3) . . ?
C28 C27 C30 119.3(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 121.1(3) . . ?
C24 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
O5 C30 C27 112.3(2) . . ?
O5 C30 H30A 109.2 . . ?
O5 C30 H30B 109.2 . . ?
C27 C30 H30A 109.2 . . ?
C27 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
O5 C31 C1 109.1(2) . . ?
O5 C31 H31A 109.9 . . ?
O5 C31 H31B 109.9 . . ?
C1 C31 H31A 109.9 . . ?
C1 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
C6A O2A C7A 111.02(19) . . ?
C31A O5A C30A 111.0(2) . . ?
O1A N1A C1A 119.6(2) . . ?
O1A N1A C5A 118.9(2) . . ?
C5A N1A C1A 121.5(2) . . ?
C14A N2A H2AA 118.9 . . ?
C15A N2A H2AA 118.9 . . ?
C15A N2A C14A 122.2(2) . . ?
C22A N3A H3AA 125(3) . . ?
C22A N3A C23A 122.5(2) . . ?
C23A N3A H3AA 111(3) . . ?
N1A C1A C31A 116.8(2) . . ?
C2A C1A N1A 119.0(3) . . ?
C2A C1A C31A 124.2(3) . . ?
C1A C2A H2AB 119.6 . . ?
C1A C2A C3A 120.7(3) . . ?
C3A C2A H2AB 119.6 . . ?
C2A C3A H3AB 120.5 . . ?
C2A C3A C4A 119.1(3) . . ?
C4A C3A H3AB 120.5 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0(3) . . ?
C5A C4A H4A 120.0 . . ?
N1A C5A C4A 119.6(3) . . ?
N1A C5A C6A 115.2(2) . . ?
C4A C5A C6A 125.1(2) . . ?
O2A C6A C5A 109.1(2) . . ?
O2A C6A H6AA 109.9 . . ?
O2A C6A H6AB 109.9 . . ?
C5A C6A H6AA 109.9 . . ?
C5A C6A H6AB 109.9 . . ?
H6AA C6A H6AB 108.3 . . ?
O2A C7A H7AA 109.1 . . ?
O2A C7A H7AB 109.1 . . ?
O2A C7A C8A 112.65(18) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
C9A C8A C7A 120.3(3) . . ?
C9A C8A C13A 119.1(3) . . ?
C13A C8A C7A 120.5(3) . . ?
C8A C9A H9A 119.6 . . ?
C8A C9A C10A 120.8(3) . . ?
C10A C9A H9A 119.6 . . ?
C9A C10A H10A 120.0 . . ?
C9A C10A C11A 120.1(3) . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A C14A 120.1(3) . . ?
C12A C11A C10A 119.1(2) . . ?
C12A C11A C14A 120.8(2) . . ?
C11A C12A H12A 119.6 . . ?
C11A C12A C13A 120.7(2) . . ?
C13A C12A H12A 119.6 . . ?
C8A C13A C12A 120.2(3) . . ?
C8A C13A H13A 119.9 . . ?
C12A C13A H13A 119.9 . . ?
N2A C14A C11A 112.7(2) . . ?
N2A C14A H14C 109.1 . . ?
N2A C14A H14D 109.1 . . ?
C11A C14A H14C 109.1 . . ?
C11A C14A H14D 109.1 . . ?
H14C C14A H14D 107.8 . . ?
O3A C15A N2A 122.8(3) . . ?
O3A C15A C16A 119.8(3) . . ?
N2A C15A C16A 117.5(2) . . ?
C17A C16A C15A 118.2(3) . . ?
C21A C16A C15A 121.9(3) . . ?
C21A C16A C17A 119.9(3) . . ?
C16A C17A H17A 120.2 . . ?
C18A C17A C16A 119.6(3) . . ?
C18A C17A H17A 120.2 . . ?
C17A C18A H18A 119.6 . . ?
C17A C18A C19A 120.7(4) . . ?
C19A C18A H18A 119.6 . . ?
C18A C19A H19A 120.1 . . ?
C18A C19A C20A 119.9(3) . . ?
C20A C19A H19A 120.1 . . ?
C19A C20A C21A 119.3(3) . . ?
C19A C20A C22A 118.5(2) . . ?
C21A C20A C22A 122.1(3) . . ?
C16A C21A C20A 120.5(3) . . ?
C16A C21A H21A 119.7 . . ?
C20A C21A H21A 119.7 . . ?
O4A C22A N3A 121.2(3) . . ?
O4A C22A C20A 120.8(3) . . ?
N3A C22A C20A 117.9(2) . . ?
N3A C23A H23C 109.3 . . ?
N3A C23A H23D 109.3 . . ?
N3A C23A C24A 111.6(2) . . ?
H23C C23A H23D 108.0 . . ?
C24A C23A H23C 109.3 . . ?
C24A C23A H23D 109.3 . . ?
C25A C24A C23A 120.0(3) . . ?
C29A C24A C23A 120.4(3) . . ?
C29A C24A C25A 119.5(3) . . ?
C24A C25A H25A 119.8 . . ?
C26A C25A C24A 120.5(3) . . ?
C26A C25A H25A 119.8 . . ?
C25A C26A H26A 119.6 . . ?
C27A C26A C25A 120.8(3) . . ?
C27A C26A H26A 119.6 . . ?
C26A C27A C28A 118.9(3) . . ?
C26A C27A C30A 119.6(3) . . ?
C28A C27A C30A 121.3(3) . . ?
C27A C28A H28A 119.8 . . ?
C29A C28A C27A 120.5(3) . . ?
C29A C28A H28A 119.8 . . ?
C24A C29A C28A 119.8(3) . . ?
C24A C29A H29A 120.1 . . ?
C28A C29A H29A 120.1 . . ?
O5A C30A C27A 106.1(3) . . ?
O5A C30A H30C 110.5 . . ?
O5A C30A H30D 110.5 . . ?
C27A C30A H30C 110.5 . . ?
C27A C30A H30D 110.5 . . ?
H30C C30A H30D 108.7 . . ?
O5A C31A C1A 107.8(2) . . ?
O5A C31A H31C 110.1 . . ?
O5A C31A H31D 110.1 . . ?
C1A C31A H31C 110.1 . . ?
C1A C31A H31D 110.1 . . ?
H31C C31A H31D 108.5 . . ?
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
O1 N1 1.307(3) . ?
O2 C6 1.437(4) . ?
O2 C7 1.417(4) . ?
O3 C15 1.223(3) . ?
O4 C22 1.245(3) . ?
O5 C30 1.439(3) . ?
O5 C31 1.418(4) . ?
N1 C1 1.375(4) . ?
N1 C5 1.373(3) . ?
N2 H2 0.88(3) . ?
N2 C14 1.458(4) . ?
N2 C15 1.337(4) . ?
N3 H3 0.8800 . ?
N3 C22 1.326(4) . ?
N3 C23 1.459(3) . ?
C1 C2 1.383(4) . ?
C1 C31 1.490(3) . ?
C2 H2A 0.9500 . ?
C2 C3 1.401(4) . ?
C3 H3A 0.9500 . ?
C3 C4 1.368(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 C6 1.487(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(5) . ?
C8 C9 1.390(5) . ?
C8 C13 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.375(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 C12 1.372(4) . ?
C11 C14 1.511(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(4) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.502(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.399(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(4) . ?
C20 C21 1.382(4) . ?
C20 C22 1.508(3) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.513(3) . ?
C24 C25 1.370(4) . ?
C24 C29 1.377(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.398(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(4) . ?
C27 C28 1.390(4) . ?
C27 C30 1.512(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O1A N1A 1.317(3) . ?
O2A C6A 1.412(3) . ?
O2A C7A 1.442(3) . ?
O3A C15A 1.227(4) . ?
O4A C22A 1.242(3) . ?
O5A C30A 1.434(4) . ?
O5A C31A 1.421(4) . ?
N1A C1A 1.371(3) . ?
N1A C5A 1.362(3) . ?
N2A H2AA 0.8800 . ?
N2A C14A 1.461(3) . ?
N2A C15A 1.306(4) . ?
N3A H3AA 0.80(4) . ?
N3A C22A 1.336(4) . ?
N3A C23A 1.466(4) . ?
C1A C2A 1.367(4) . ?
C1A C31A 1.487(4) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.384(5) . ?
C3A H3AB 0.9500 . ?
C3A C4A 1.388(5) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.374(4) . ?
C5A C6A 1.493(4) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.510(4) . ?
C8A C9A 1.378(5) . ?
C8A C13A 1.379(4) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.383(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.391(4) . ?
C11A C12A 1.370(4) . ?
C11A C14A 1.514(4) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.391(4) . ?
C13A H13A 0.9500 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.519(4) . ?
C16A C17A 1.392(5) . ?
C16A C21A 1.387(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.388(5) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.386(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.395(5) . ?
C20A C21A 1.395(3) . ?
C20A C22A 1.489(4) . ?
C21A H21A 0.9500 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.505(5) . ?
C24A C25A 1.390(5) . ?
C24A C29A 1.378(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.379(5) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.368(4) . ?
C27A C28A 1.403(5) . ?
C27A C30A 1.508(5) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.387(5) . ?
C29A H29A 0.9500 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
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 N1 C1 C2 -176.5(2) . . . . ?
O1 N1 C1 C31 3.5(3) . . . . ?
O1 N1 C5 C4 175.6(2) . . . . ?
O1 N1 C5 C6 -5.8(3) . . . . ?
O2 C7 C8 C9 -175.4(4) . . . . ?
O2 C7 C8 C13 1.9(5) . . . . ?
O3 C15 C16 C17 -10.6(4) . . . . ?
O3 C15 C16 C21 168.3(3) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
N1 C1 C31 O5 -179.6(2) . . . . ?
N1 C5 C6 O2 -72.3(3) . . . . ?
N2 C15 C16 C17 168.7(2) . . . . ?
N2 C15 C16 C21 -12.4(4) . . . . ?
N3 C23 C24 C25 116.3(3) . . . . ?
N3 C23 C24 C29 -66.1(3) . . . . ?
C1 N1 C5 C4 -4.3(4) . . . . ?
C1 N1 C5 C6 174.2(2) . . . . ?
C1 C2 C3 C4 -2.6(4) . . . . ?
C2 C1 C31 O5 0.5(4) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 N1 1.7(4) . . . . ?
C3 C4 C5 C6 -176.7(3) . . . . ?
C4 C5 C6 O2 106.2(3) . . . . ?
C5 N1 C1 C2 3.4(4) . . . . ?
C5 N1 C1 C31 -176.5(2) . . . . ?
C6 O2 C7 C8 163.8(3) . . . . ?
C7 O2 C6 C5 -70.8(3) . . . . ?
C7 C8 C9 C10 176.9(4) . . . . ?
C7 C8 C13 C12 -177.7(3) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C8 C13 C12 -0.4(5) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C9 C10 C11 C14 -175.3(4) . . . . ?
C10 C11 C12 C13 -0.9(4) . . . . ?
C10 C11 C14 N2 82.1(4) . . . . ?
C11 C12 C13 C8 1.1(4) . . . . ?
C12 C11 C14 N2 -93.0(3) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C14 N2 C15 O3 -4.4(5) . . . . ?
C14 N2 C15 C16 176.3(2) . . . . ?
C14 C11 C12 C13 174.2(3) . . . . ?
C15 N2 C14 C11 -106.2(3) . . . . ?
C15 C16 C17 C18 179.3(2) . . . . ?
C15 C16 C21 C20 -179.4(2) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C16 C21 C20 -0.5(4) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C20 C22 -178.7(2) . . . . ?
C19 C20 C21 C16 0.4(3) . . . . ?
C19 C20 C22 O4 5.6(3) . . . . ?
C19 C20 C22 N3 -174.5(2) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C21 C20 C22 O4 -172.8(2) . . . . ?
C21 C20 C22 N3 7.0(3) . . . . ?
C22 N3 C23 C24 105.3(3) . . . . ?
C22 C20 C21 C16 178.9(2) . . . . ?
C23 N3 C22 O4 -0.9(4) . . . . ?
C23 N3 C22 C20 179.2(2) . . . . ?
C23 C24 C25 C26 177.7(2) . . . . ?
C23 C24 C29 C28 -178.0(2) . . . . ?
C24 C25 C26 C27 0.5(4) . . . . ?
C25 C24 C29 C28 -0.4(4) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C25 C26 C27 C30 179.5(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C26 C27 C30 O5 -102.6(3) . . . . ?
C27 C28 C29 C24 0.3(4) . . . . ?
C28 C27 C30 O5 77.5(3) . . . . ?
C29 C24 C25 C26 0.1(4) . . . . ?
C30 O5 C31 C1 -173.0(2) . . . . ?
C30 C27 C28 C29 -179.9(2) . . . . ?
C31 O5 C30 C27 70.7(3) . . . . ?
C31 C1 C2 C3 -180.0(2) . . . . ?
O1A N1A C1A C2A -177.6(2) . . . . ?
O1A N1A C1A C31A 3.0(3) . . . . ?
O1A N1A C5A C4A 175.9(2) . . . . ?
O1A N1A C5A C6A -4.1(3) . . . . ?
O2A C7A C8A C9A -69.7(3) . . . . ?
O2A C7A C8A C13A 106.0(3) . . . . ?
O3A C15A C16A C17A 13.7(5) . . . . ?
O3A C15A C16A C21A -165.7(3) . . . . ?
N1A C1A C2A C3A 1.4(4) . . . . ?
N1A C1A C31A O5A 72.8(3) . . . . ?
N1A C5A C6A O2A -174.9(2) . . . . ?
N2A C15A C16A C17A -167.0(3) . . . . ?
N2A C15A C16A C21A 13.5(4) . . . . ?
N3A C23A C24A C25A 79.9(4) . . . . ?
N3A C23A C24A C29A -97.8(3) . . . . ?
C1A N1A C5A C4A -3.7(4) . . . . ?
C1A N1A C5A C6A 176.3(2) . . . . ?
C1A C2A C3A C4A -3.2(5) . . . . ?
C2A C1A C31A O5A -106.7(3) . . . . ?
C2A C3A C4A C5A 1.5(5) . . . . ?
C3A C4A C5A N1A 1.9(4) . . . . ?
C3A C4A C5A C6A -178.1(3) . . . . ?
C4A C5A C6A O2A 5.1(4) . . . . ?
C5A N1A C1A C2A 2.1(4) . . . . ?
C5A N1A C1A C31A -177.4(2) . . . . ?
C6A O2A C7A C8A -56.0(3) . . . . ?
C7A O2A C6A C5A -169.6(2) . . . . ?
C7A C8A C9A C10A 174.9(2) . . . . ?
C7A C8A C13A C12A -174.6(2) . . . . ?
C8A C9A C10A C11A -0.4(4) . . . . ?
C9A C8A C13A C12A 1.2(4) . . . . ?
C9A C10A C11A C12A 1.4(4) . . . . ?
C9A C10A C11A C14A -178.5(2) . . . . ?
C10A C11A C12A C13A -1.1(4) . . . . ?
C10A C11A C14A N2A 50.2(4) . . . . ?
C11A C12A C13A C8A -0.2(4) . . . . ?
C12A C11A C14A N2A -129.7(3) . . . . ?
C13A C8A C9A C10A -0.9(4) . . . . ?
C14A N2A C15A O3A 1.9(5) . . . . ?
C14A N2A C15A C16A -177.4(2) . . . . ?
C14A C11A C12A C13A 178.8(2) . . . . ?
C15A N2A C14A C11A -109.9(3) . . . . ?
C15A C16A C17A C18A 179.0(3) . . . . ?
C15A C16A C21A C20A -178.0(2) . . . . ?
C16A C17A C18A C19A -0.4(6) . . . . ?
C17A C16A C21A C20A 2.6(4) . . . . ?
C17A C18A C19A C20A 1.3(6) . . . . ?
C18A C19A C20A C21A -0.3(5) . . . . ?
C18A C19A C20A C22A 179.6(3) . . . . ?
C19A C20A C21A C16A -1.6(4) . . . . ?
C19A C20A C22A O4A -19.0(4) . . . . ?
C19A C20A C22A N3A 158.7(3) . . . . ?
C21A C16A C17A C18A -1.6(5) . . . . ?
C21A C20A C22A O4A 160.8(2) . . . . ?
C21A C20A C22A N3A -21.4(4) . . . . ?
C22A N3A C23A C24A 147.2(3) . . . . ?
C22A C20A C21A C16A 178.5(2) . . . . ?
C23A N3A C22A O4A 0.2(4) . . . . ?
C23A N3A C22A C20A -177.6(3) . . . . ?
C23A C24A C25A C26A -175.6(3) . . . . ?
C23A C24A C29A C28A 176.7(3) . . . . ?
C24A C25A C26A C27A -1.3(4) . . . . ?
C25A C24A C29A C28A -1.0(4) . . . . ?
C25A C26A C27A C28A -0.7(4) . . . . ?
C25A C26A C27A C30A 174.6(3) . . . . ?
C26A C27A C28A C29A 1.8(4) . . . . ?
C26A C27A C30A O5A -98.0(3) . . . . ?
C27A C28A C29A C24A -1.0(4) . . . . ?
C28A C27A C30A O5A 77.1(3) . . . . ?
C29A C24A C25A C26A 2.1(4) . . . . ?
C30A O5A C31A C1A -173.8(2) . . . . ?
C30A C27A C28A C29A -173.4(3) . . . . ?
C31A O5A C30A C27A 165.3(2) . . . . ?
C31A C1A C2A C3A -179.1(3) . . . . ?
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 0.000 526.5 165.7 '3 CHCl3'
2 -0.117 0.121 0.488 20.5 4.1 '1 ?'
3 0.117 0.879 0.512 20.5 4.1 '1 ?'
