#------------------------------------------------------------------------------
#$Date: 2024-05-05 07:05:58 +0300 (Sun, 05 May 2024) $
#$Revision: 291697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/98/7159856.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_7159856
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 O4'
_chemical_formula_sum            'C31 H29 N3 O4'
_chemical_formula_weight         507.57
_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             2023-06-19
_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                90
_cell_angle_beta                 99.4400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5269(2)
_cell_length_b                   11.10560(10)
_cell_length_c                   21.8729(2)
_cell_measurement_reflns_used    16060
_cell_measurement_temperature    99.93(16)
_cell_measurement_theta_max      74.0320
_cell_measurement_theta_min      4.0720
_cell_volume                     5158.32(8)
_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      99.93(16)
_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   -109.00 -14.00   1.00   12.50    --  -41.73 -57.00 -60.00   95
  2  ω    -61.00  31.00   1.00   12.50    --  -41.73  57.00  90.00   92
  3  ω    -64.00  30.00   1.00   12.50    --  -41.73  40.00-120.00   94
  4  ω    -87.00 -56.00   1.00   12.50    --  -41.73 125.00 150.00   31
  5  ω     37.00 109.00   1.00   50.00    --  107.28-111.00   0.00   72
  6  ω     53.00 127.00   1.00   50.00    --  107.28 -45.00 -60.00   74
  7  ω    105.00 178.00   1.00   50.00    --  107.28  30.00 150.00   73
  8  ω    117.00 178.00   1.00   50.00    --  107.28  77.00  30.00   61
  9  ω     39.00 132.00   1.00   50.00    --  107.28 -45.00  60.00   93
 10  ω     67.00 109.00   1.00   50.00    --  107.28-111.00-180.00   42
 11  ω     80.00 175.00   1.00   50.00    --  107.28  61.00  90.00   95
 12  ω    106.00 176.00   1.00   50.00    --  107.28  77.00   0.00   70
 13  ω     55.00 106.00   1.00   50.00    --  107.28 -94.00  60.00   51
 14  ω     43.00 138.00   1.00   50.00    --  107.28 -77.00-180.00   95
;
_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      0.0186512000
_diffrn_orient_matrix_UB_12      -0.1185850000
_diffrn_orient_matrix_UB_13      0.0347091000
_diffrn_orient_matrix_UB_21      0.0683352000
_diffrn_orient_matrix_UB_22      0.0162430000
_diffrn_orient_matrix_UB_23      -0.0110503000
_diffrn_orient_matrix_UB_31      0.0156935000
_diffrn_orient_matrix_UB_32      0.0700970000
_diffrn_orient_matrix_UB_33      0.0614297000
_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  0.0224
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32736
_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         74.347
_diffrn_reflns_theta_min         4.098
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95005
_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    1.307
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         10318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0372
_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)+(0.0427P)²+1.5631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0948
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8944
_reflns_number_total             10318
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ob00176a2.cif
_cod_data_source_block           ne143_auto
_cod_depositor_comments
'Adding full bibliography for 7159855--7159856.cif.'
_cod_database_code               7159856
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     SB133
_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   0.972
_shelx_estimated_absorpt_t_min   0.939
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,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:
 C2(H2A), C3(H3A), C4(H4), C9(H9), C10(H10), C12(H12), C13(H13), C17(H17),
 C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29),
 C2A(H2AB), C3A(H3AB), C4A(H4A), C9A(H9A), C10A(H10A), C12A(H12A), C13A(H13A),
 C17A(H17A), C19A(H19A), C20A(H20A), C21A(H21A), C25A(H25A), C26A(H26A),
 C28A(H28A), C29A(H29A)
;
_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 2.682
_oxdiff_exptl_absorpt_empirical_full_min 0.808
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
O1 O -0.06478(5) 0.44732(9) 0.12280(5) 0.0354(2) Uani 1 1 d . . . . .
O2 O 0.19591(5) 1.02528(8) 0.29110(5) 0.0323(2) Uani 1 1 d . . . . .
O3 O 0.39554(4) 0.52070(8) 0.37612(4) 0.0280(2) Uani 1 1 d . . . . .
O4 O 0.18011(4) 0.21887(9) 0.05079(4) 0.0285(2) Uani 1 1 d . . . . .
N1 N 0.05173(5) 0.28181(10) 0.05777(5) 0.0249(2) Uani 1 1 d . . . . .
N2 N 0.16193(5) 0.84688(10) 0.24890(5) 0.0261(2) Uani 1 1 d . . . . .
N3 N 0.36202(5) 0.57121(10) 0.27584(5) 0.0229(2) Uani 1 1 d . . . . .
C1 C 0.06963(6) 0.16835(12) 0.04914(6) 0.0251(3) Uani 1 1 d . . . . .
C2 C 0.03670(7) 0.07024(13) 0.06609(7) 0.0335(3) Uani 1 1 d . . . . .
H2A H 0.050372 -0.009266 0.059312 0.040 Uiso 1 1 calc R U . . .
C3 C -0.01649(8) 0.08903(13) 0.09307(8) 0.0379(3) Uani 1 1 d . . . . .
H3A H -0.039344 0.022772 0.105573 0.045 Uiso 1 1 calc R U . . .
C4 C -0.03563(7) 0.20559(13) 0.10144(7) 0.0318(3) Uani 1 1 d . . . . .
H4 H -0.072123 0.221483 0.119339 0.038 Uiso 1 1 calc R U . . .
C5 C -0.00010(6) 0.29883(12) 0.08298(6) 0.0253(3) Uani 1 1 d . . . . .
C6 C -0.01752(7) 0.42981(13) 0.08614(7) 0.0337(3) Uani 1 1 d . . . . .
H6A H 0.020310 0.476693 0.103770 0.040 Uiso 1 1 calc R U . . .
H6B H -0.032580 0.460081 0.043728 0.040 Uiso 1 1 calc R U . . .
C7 C -0.08843(7) 0.56910(13) 0.11766(8) 0.0366(3) Uani 1 1 d . . . . .
H7A H -0.122609 0.577340 0.142632 0.044 Uiso 1 1 calc R U . . .
H7B H -0.106474 0.585795 0.073882 0.044 Uiso 1 1 calc R U . . .
C8 C -0.03765(6) 0.66053(12) 0.13947(7) 0.0298(3) Uani 1 1 d . . . . .
C9 C 0.00027(7) 0.70363(12) 0.09859(6) 0.0306(3) Uani 1 1 d . . . . .
H9 H -0.008436 0.680978 0.056167 0.037 Uiso 1 1 calc R U . . .
C10 C 0.05080(7) 0.77955(11) 0.11914(6) 0.0291(3) Uani 1 1 d . . . . .
H10 H 0.077899 0.804327 0.091328 0.035 Uiso 1 1 calc R U . . .
C11 C 0.06169(6) 0.81896(11) 0.17977(6) 0.0264(3) Uani 1 1 d . . . . .
C12 C 0.02289(7) 0.77829(13) 0.22045(7) 0.0311(3) Uani 1 1 d . . . . .
H12 H 0.029622 0.805850 0.262132 0.037 Uiso 1 1 calc R U . . .
C13 C -0.02543(7) 0.69798(13) 0.20066(7) 0.0319(3) Uani 1 1 d . . . . .
H13 H -0.050439 0.668288 0.229332 0.038 Uiso 1 1 calc R U . . .
C14 C 0.11531(7) 0.90369(12) 0.20180(7) 0.0345(3) Uani 1 1 d . . . . .
H14A H 0.135556 0.928116 0.166236 0.041 Uiso 1 1 calc R U . . .
H14B H 0.098794 0.977050 0.219248 0.041 Uiso 1 1 calc R U . . .
C15 C 0.20094(6) 0.91477(11) 0.28930(6) 0.0237(3) Uani 1 1 d . . . . .
C16 C 0.25111(6) 0.85057(11) 0.33257(6) 0.0224(2) Uani 1 1 d . . . . .
C17 C 0.27874(6) 0.74490(11) 0.31520(5) 0.0201(2) Uani 1 1 d . . . . .
H17 H 0.264139 0.709443 0.275945 0.024 Uiso 1 1 calc R U . . .
C18 C 0.32782(6) 0.69160(11) 0.35566(5) 0.0207(2) Uani 1 1 d . . . . .
C19 C 0.34648(6) 0.73978(12) 0.41463(6) 0.0263(3) Uani 1 1 d . . . . .
H19 H 0.377977 0.700456 0.443222 0.032 Uiso 1 1 calc R U . . .
C20 C 0.31911(7) 0.84526(13) 0.43168(6) 0.0300(3) Uani 1 1 d . . . . .
H20 H 0.332380 0.878656 0.471675 0.036 Uiso 1 1 calc R U . . .
C21 C 0.27246(7) 0.90181(12) 0.39040(6) 0.0270(3) Uani 1 1 d . . . . .
H21 H 0.254989 0.975618 0.401520 0.032 Uiso 1 1 calc R U . . .
C22 C 0.36406(6) 0.58645(11) 0.33668(6) 0.0209(2) Uani 1 1 d . . . . .
C23 C 0.39472(6) 0.47324(12) 0.24950(7) 0.0286(3) Uani 1 1 d . . . . .
H23A H 0.420670 0.427741 0.283352 0.034 Uiso 1 1 calc R U . . .
H23B H 0.423175 0.507285 0.222679 0.034 Uiso 1 1 calc R U . . .
C24 C 0.34819(6) 0.38907(11) 0.21192(6) 0.0239(3) Uani 1 1 d . . . . .
C25 C 0.32055(6) 0.29551(12) 0.24053(6) 0.0266(3) Uani 1 1 d . . . . .
H25 H 0.332906 0.281550 0.283662 0.032 Uiso 1 1 calc R U . . .
C26 C 0.27513(6) 0.22268(11) 0.20645(6) 0.0264(3) Uani 1 1 d . . . . .
H26 H 0.256679 0.159191 0.226412 0.032 Uiso 1 1 calc R U . . .
C27 C 0.25640(6) 0.24200(11) 0.14317(6) 0.0244(3) Uani 1 1 d . . . . .
C28 C 0.28466(6) 0.33384(11) 0.11424(6) 0.0257(3) Uani 1 1 d . . . . .
H28 H 0.272870 0.347044 0.070982 0.031 Uiso 1 1 calc R U . . .
C29 C 0.33019(6) 0.40627(11) 0.14874(6) 0.0256(3) Uani 1 1 d . . . . .
H29 H 0.349293 0.468690 0.128634 0.031 Uiso 1 1 calc R U . . .
C30 C 0.20565(7) 0.16407(12) 0.10782(7) 0.0312(3) Uani 1 1 d . . . . .
H30A H 0.223439 0.084468 0.099881 0.037 Uiso 1 1 calc R U . . .
H30B H 0.171868 0.151406 0.132890 0.037 Uiso 1 1 calc R U . . .
C31 C 0.12756(7) 0.15463(13) 0.01884(6) 0.0304(3) Uani 1 1 d . . . . .
H31A H 0.138485 0.068189 0.017508 0.037 Uiso 1 1 calc R U . . .
H31B H 0.117982 0.184188 -0.024380 0.037 Uiso 1 1 calc R U . . .
H3 H 0.3435(8) 0.6254(15) 0.2510(8) 0.029(4) Uiso 1 1 d . . . . .
H2 H 0.1688(8) 0.7680(16) 0.2456(8) 0.033(4) Uiso 1 1 d . . . . .
O1A O 0.12788(5) 0.55852(9) 0.21107(5) 0.0356(2) Uani 1 1 d . . . . .
O2A O 0.36341(5) 0.12561(9) 0.48461(5) 0.0329(2) Uani 1 1 d . . . . .
O3A O 0.63643(4) 0.45246(8) 0.44665(4) 0.02523(19) Uani 1 1 d . . . . .
O4A O 0.33966(4) 0.80652(8) 0.19214(4) 0.02290(18) Uani 1 1 d . . . . .
N1A N 0.22570(5) 0.67255(9) 0.15948(5) 0.0216(2) Uani 1 1 d . . . . .
N2A N 0.34895(5) 0.31550(10) 0.44621(5) 0.0240(2) Uani 1 1 d . . . . .
N3A N 0.54404(5) 0.53754(9) 0.40320(5) 0.0210(2) Uani 1 1 d . . . . .
C1A C 0.24625(6) 0.75453(12) 0.12241(6) 0.0235(2) Uani 1 1 d . . . . .
C2A C 0.23233(7) 0.74809(14) 0.05817(6) 0.0330(3) Uani 1 1 d . . . . .
H2AB H 0.248180 0.806766 0.033126 0.040 Uiso 1 1 calc R U . . .
C3A C 0.19476(7) 0.65414(16) 0.03124(7) 0.0383(3) Uani 1 1 d . . . . .
H3AB H 0.184090 0.648157 -0.012547 0.046 Uiso 1 1 calc R U . . .
C4A C 0.17315(7) 0.56949(14) 0.06916(6) 0.0315(3) Uani 1 1 d . . . . .
H4A H 0.147361 0.504462 0.051982 0.038 Uiso 1 1 calc R U . . .
C5A C 0.19008(6) 0.58183(11) 0.13309(6) 0.0231(2) Uani 1 1 d . . . . .
C6A C 0.16826(6) 0.49421(12) 0.17713(6) 0.0272(3) Uani 1 1 d . . . . .
H6AA H 0.145191 0.426780 0.154039 0.033 Uiso 1 1 calc R U . . .
H6AB H 0.204708 0.460959 0.205620 0.033 Uiso 1 1 calc R U . . .
C7A C 0.10145(7) 0.48103(17) 0.25246(8) 0.0451(4) Uani 1 1 d . . . . .
H7AA H 0.083781 0.408604 0.229552 0.054 Uiso 1 1 calc R U . . .
H7AB H 0.066499 0.523507 0.267607 0.054 Uiso 1 1 calc R U . . .
C8A C 0.14942(6) 0.44251(13) 0.30727(7) 0.0312(3) Uani 1 1 d . . . . .
C9A C 0.17227(7) 0.52370(13) 0.35350(8) 0.0369(4) Uani 1 1 d . . . . .
H9A H 0.157294 0.604305 0.350777 0.044 Uiso 1 1 calc R U . . .
C10A C 0.21668(7) 0.48932(12) 0.40373(7) 0.0325(3) Uani 1 1 d . . . . .
H10A H 0.231910 0.546525 0.434896 0.039 Uiso 1 1 calc R U . . .
C11A C 0.23909(6) 0.37160(11) 0.40881(6) 0.0235(3) Uani 1 1 d . . . . .
C12A C 0.21691(6) 0.29052(11) 0.36207(6) 0.0232(2) Uani 1 1 d . . . . .
H12A H 0.232276 0.210186 0.364529 0.028 Uiso 1 1 calc R U . . .
C13A C 0.17256(6) 0.32518(12) 0.31177(6) 0.0270(3) Uani 1 1 d . . . . .
H13A H 0.157872 0.268468 0.280176 0.032 Uiso 1 1 calc R U . . .
C14A C 0.28675(6) 0.33245(13) 0.46331(6) 0.0294(3) Uani 1 1 d . . . . .
H14C H 0.289428 0.393966 0.496398 0.035 Uiso 1 1 calc R U . . .
H14D H 0.272768 0.255976 0.479943 0.035 Uiso 1 1 calc R U . . .
C15A C 0.38339(6) 0.21559(11) 0.46121(5) 0.0231(2) Uani 1 1 d . . . . .
C16A C 0.45000(6) 0.22034(11) 0.44898(5) 0.0213(2) Uani 1 1 d . . . . .
C17A C 0.48195(6) 0.32898(11) 0.44598(5) 0.0197(2) Uani 1 1 d . . . . .
H17A H 0.461081 0.402924 0.450773 0.024 Uiso 1 1 calc R U . . .
C18A C 0.54415(6) 0.32974(11) 0.43603(5) 0.0199(2) Uani 1 1 d . . . . .
C19A C 0.57535(6) 0.22084(11) 0.43082(6) 0.0234(2) Uani 1 1 d . . . . .
H19A H 0.618009 0.220885 0.424620 0.028 Uiso 1 1 calc R U . . .
C20A C 0.54398(7) 0.11247(11) 0.43469(6) 0.0268(3) Uani 1 1 d . . . . .
H20A H 0.565238 0.038432 0.431272 0.032 Uiso 1 1 calc R U . . .
C21A C 0.48151(7) 0.11231(11) 0.44358(6) 0.0250(3) Uani 1 1 d . . . . .
H21A H 0.460166 0.038016 0.445977 0.030 Uiso 1 1 calc R U . . .
C22A C 0.57896(6) 0.44493(11) 0.43010(5) 0.0203(2) Uani 1 1 d . . . . .
C23A C 0.57331(6) 0.65194(11) 0.38982(6) 0.0214(2) Uani 1 1 d . . . . .
H23C H 0.611454 0.636042 0.371240 0.026 Uiso 1 1 calc R U . . .
H23D H 0.586003 0.697660 0.428714 0.026 Uiso 1 1 calc R U . . .
C24A C 0.52689(6) 0.72431(10) 0.34557(6) 0.0199(2) Uani 1 1 d . . . . .
C25A C 0.51863(6) 0.70220(11) 0.28195(6) 0.0222(2) Uani 1 1 d . . . . .
H25A H 0.544891 0.645329 0.266125 0.027 Uiso 1 1 calc R U . . .
C26A C 0.47262(6) 0.76213(11) 0.24164(6) 0.0237(2) Uani 1 1 d . . . . .
H26A H 0.467921 0.746774 0.198402 0.028 Uiso 1 1 calc R U . . .
C27A C 0.43302(6) 0.84510(11) 0.26406(6) 0.0213(2) Uani 1 1 d . . . . .
C28A C 0.44263(6) 0.87011(11) 0.32707(6) 0.0237(3) Uani 1 1 d . . . . .
H28A H 0.417073 0.928454 0.342783 0.028 Uiso 1 1 calc R U . . .
C29A C 0.48935(6) 0.81055(11) 0.36751(6) 0.0237(3) Uani 1 1 d . . . . .
H29A H 0.495595 0.829099 0.410485 0.028 Uiso 1 1 calc R U . . .
C30A C 0.37918(6) 0.90106(11) 0.22142(6) 0.0247(3) Uani 1 1 d . . . . .
H30C H 0.354806 0.953994 0.245158 0.030 Uiso 1 1 calc R U . . .
H30D H 0.395263 0.950398 0.189699 0.030 Uiso 1 1 calc R U . . .
C31A C 0.28491(6) 0.85575(11) 0.15446(6) 0.0245(3) Uani 1 1 d . . . . .
H31C H 0.297580 0.911403 0.123359 0.029 Uiso 1 1 calc R U . . .
H31D H 0.259766 0.901564 0.180593 0.029 Uiso 1 1 calc R U . . .
H2AA H 0.3643(8) 0.3737(16) 0.4276(8) 0.029(4) Uiso 1 1 d . . . . .
H3AA H 0.5031(9) 0.5274(15) 0.3913(8) 0.034(4) 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 0.0181 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
C6 O1 C7 111.33(11) . . ?
C30 O4 C31 112.36(11) . . ?
C5 N1 C1 118.02(11) . . ?
C14 N2 H2 118.1(11) . . ?
C15 N2 C14 120.29(11) . . ?
C15 N2 H2 120.6(11) . . ?
C22 N3 C23 123.17(11) . . ?
C22 N3 H3 118.4(11) . . ?
C23 N3 H3 118.2(11) . . ?
N1 C1 C2 122.08(12) . . ?
N1 C1 C31 115.67(12) . . ?
C2 C1 C31 122.25(12) . . ?
C1 C2 H2A 120.3 . . ?
C1 C2 C3 119.37(13) . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 C2 118.88(13) . . ?
C4 C3 H3A 120.6 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.11(13) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.52(12) . . ?
N1 C5 C6 112.73(11) . . ?
C4 C5 C6 123.68(12) . . ?
O1 C6 C5 111.59(11) . . ?
O1 C6 H6A 109.3 . . ?
O1 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 H7A 109.2 . . ?
O1 C7 H7B 109.2 . . ?
O1 C7 C8 112.18(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C9 C8 C7 119.92(14) . . ?
C13 C8 C7 121.33(13) . . ?
C13 C8 C9 118.66(13) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.74(13) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.22(13) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 119.11(13) . . ?
C10 C11 C14 120.43(13) . . ?
C12 C11 C14 120.46(13) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.53(13) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.62(13) . . ?
C12 C13 H13 119.7 . . ?
N2 C14 C11 110.99(11) . . ?
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 . . ?
O2 C15 N2 122.00(12) . . ?
O2 C15 C16 120.83(12) . . ?
N2 C15 C16 117.17(11) . . ?
C17 C16 C15 121.63(11) . . ?
C21 C16 C15 118.42(11) . . ?
C21 C16 C17 119.88(12) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.77(11) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C22 121.95(11) . . ?
C19 C18 C17 119.88(12) . . ?
C19 C18 C22 118.10(11) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.11(12) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.07(12) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 119.9 . . ?
C20 C21 C16 120.13(12) . . ?
C20 C21 H21 119.9 . . ?
O3 C22 N3 122.85(12) . . ?
O3 C22 C18 120.95(11) . . ?
N3 C22 C18 116.16(11) . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
N3 C23 C24 110.81(10) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C25 C24 C23 120.68(12) . . ?
C29 C24 C23 120.60(12) . . ?
C29 C24 C25 118.67(12) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.50(12) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.49(12) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C30 119.29(12) . . ?
C28 C27 C26 119.18(12) . . ?
C28 C27 C30 121.52(12) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.92(12) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 C28 121.21(12) . . ?
C24 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
O4 C30 C27 110.48(11) . . ?
O4 C30 H30A 109.6 . . ?
O4 C30 H30B 109.6 . . ?
C27 C30 H30A 109.6 . . ?
C27 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
O4 C31 C1 112.40(11) . . ?
O4 C31 H31A 109.1 . . ?
O4 C31 H31B 109.1 . . ?
C1 C31 H31A 109.1 . . ?
C1 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C6A O1A C7A 111.58(11) . . ?
C31A O4A C30A 110.46(9) . . ?
C5A N1A C1A 118.20(11) . . ?
C14A N2A H2AA 117.7(11) . . ?
C15A N2A C14A 122.40(11) . . ?
C15A N2A H2AA 119.8(11) . . ?
C22A N3A C23A 121.28(10) . . ?
C22A N3A H3AA 119.2(11) . . ?
C23A N3A H3AA 119.4(11) . . ?
N1A C1A C2A 122.58(13) . . ?
N1A C1A C31A 115.99(11) . . ?
C2A C1A C31A 121.43(12) . . ?
C1A C2A H2AB 120.6 . . ?
C1A C2A C3A 118.74(13) . . ?
C3A C2A H2AB 120.6 . . ?
C2A C3A H3AB 120.5 . . ?
C4A C3A C2A 119.04(13) . . ?
C4A C3A H3AB 120.5 . . ?
C3A C4A H4A 120.8 . . ?
C3A C4A C5A 118.46(13) . . ?
C5A C4A H4A 120.8 . . ?
N1A C5A C4A 122.97(12) . . ?
N1A C5A C6A 115.44(11) . . ?
C4A C5A C6A 121.58(12) . . ?
O1A C6A C5A 106.98(10) . . ?
O1A C6A H6AA 110.3 . . ?
O1A C6A H6AB 110.3 . . ?
C5A C6A H6AA 110.3 . . ?
C5A C6A H6AB 110.3 . . ?
H6AA C6A H6AB 108.6 . . ?
O1A C7A H7AA 109.1 . . ?
O1A C7A H7AB 109.1 . . ?
O1A C7A C8A 112.39(12) . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A H7AA 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
C9A C8A C7A 120.69(14) . . ?
C9A C8A C13A 118.55(13) . . ?
C13A C8A C7A 120.74(15) . . ?
C8A C9A H9A 119.5 . . ?
C8A C9A C10A 121.06(13) . . ?
C10A C9A H9A 119.5 . . ?
C9A C10A H10A 119.8 . . ?
C9A C10A C11A 120.46(13) . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C14A 121.16(13) . . ?
C12A C11A C10A 118.55(13) . . ?
C12A C11A C14A 120.28(12) . . ?
C11A C12A H12A 119.6 . . ?
C11A C12A C13A 120.88(12) . . ?
C13A C12A H12A 119.6 . . ?
C8A C13A H13A 119.8 . . ?
C12A C13A C8A 120.47(13) . . ?
C12A C13A H13A 119.8 . . ?
N2A C14A C11A 111.66(10) . . ?
N2A C14A H14C 109.3 . . ?
N2A C14A H14D 109.3 . . ?
C11A C14A H14C 109.3 . . ?
C11A C14A H14D 109.3 . . ?
H14C C14A H14D 107.9 . . ?
O2A C15A N2A 123.67(12) . . ?
O2A C15A C16A 120.73(12) . . ?
N2A C15A C16A 115.58(11) . . ?
C17A C16A C15A 122.07(11) . . ?
C21A C16A C15A 118.51(11) . . ?
C21A C16A C17A 119.35(12) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A C16A 120.46(11) . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A C19A 119.69(11) . . ?
C17A C18A C22A 121.76(11) . . ?
C19A C18A C22A 118.54(11) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A C18A 119.99(12) . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.05(12) . . ?
C21A C20A H20A 120.0 . . ?
C16A C21A H21A 119.8 . . ?
C20A C21A C16A 120.44(12) . . ?
C20A C21A H21A 119.8 . . ?
O3A C22A N3A 122.41(11) . . ?
O3A C22A C18A 121.61(11) . . ?
N3A C22A C18A 115.92(11) . . ?
N3A C23A H23C 109.8 . . ?
N3A C23A H23D 109.8 . . ?
N3A C23A C24A 109.21(10) . . ?
H23C C23A H23D 108.3 . . ?
C24A C23A H23C 109.8 . . ?
C24A C23A H23D 109.8 . . ?
C25A C24A C23A 120.66(11) . . ?
C29A C24A C23A 120.60(11) . . ?
C29A C24A C25A 118.68(11) . . ?
C24A C25A H25A 119.6 . . ?
C26A C25A C24A 120.77(11) . . ?
C26A C25A H25A 119.6 . . ?
C25A C26A H26A 119.7 . . ?
C25A C26A C27A 120.51(11) . . ?
C27A C26A H26A 119.7 . . ?
C26A C27A C30A 120.60(11) . . ?
C28A C27A C26A 118.70(12) . . ?
C28A C27A C30A 120.62(11) . . ?
C27A C28A H28A 119.7 . . ?
C27A C28A C29A 120.67(12) . . ?
C29A C28A H28A 119.7 . . ?
C24A C29A C28A 120.58(11) . . ?
C24A C29A H29A 119.7 . . ?
C28A C29A H29A 119.7 . . ?
O4A C30A C27A 108.42(10) . . ?
O4A C30A H30C 110.0 . . ?
O4A C30A H30D 110.0 . . ?
C27A C30A H30C 110.0 . . ?
C27A C30A H30D 110.0 . . ?
H30C C30A H30D 108.4 . . ?
O4A C31A C1A 108.90(10) . . ?
O4A C31A H31C 109.9 . . ?
O4A C31A H31D 109.9 . . ?
C1A C31A H31C 109.9 . . ?
C1A C31A H31D 109.9 . . ?
H31C C31A H31D 108.3 . . ?
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 C6 1.4081(17) . ?
O1 C7 1.4430(17) . ?
O2 C15 1.2332(16) . ?
O3 C22 1.2428(15) . ?
O4 C30 1.4156(17) . ?
O4 C31 1.4205(17) . ?
N1 C1 1.3400(17) . ?
N1 C5 1.3367(17) . ?
N2 C14 1.4586(17) . ?
N2 C15 1.3458(17) . ?
N2 H2 0.894(18) . ?
N3 C22 1.3350(17) . ?
N3 C23 1.4643(16) . ?
N3 H3 0.864(18) . ?
C1 C2 1.383(2) . ?
C1 C31 1.5127(19) . ?
C2 H2A 0.9500 . ?
C2 C3 1.387(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.380(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.3862(19) . ?
C5 C6 1.5065(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.511(2) . ?
C8 C9 1.391(2) . ?
C8 C13 1.385(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C11 C12 1.392(2) . ?
C11 C14 1.5059(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(2) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.4950(18) . ?
C16 C17 1.3962(17) . ?
C16 C21 1.3944(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3940(17) . ?
C18 C19 1.3932(18) . ?
C18 C22 1.5004(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.3895(19) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(2) . ?
C21 H21 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.5108(18) . ?
C24 C25 1.3954(18) . ?
C24 C29 1.3859(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.3881(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3933(19) . ?
C27 C28 1.3917(18) . ?
C27 C30 1.5043(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.3908(19) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O1A C6A 1.4242(16) . ?
O1A C7A 1.4328(16) . ?
O2A C15A 1.2319(16) . ?
O3A C22A 1.2334(15) . ?
O4A C30A 1.4344(15) . ?
O4A C31A 1.4313(15) . ?
N1A C1A 1.3414(16) . ?
N1A C5A 1.3384(17) . ?
N2A C14A 1.4603(16) . ?
N2A C15A 1.3449(17) . ?
N2A H2AA 0.858(18) . ?
N3A C22A 1.3506(16) . ?
N3A C23A 1.4687(15) . ?
N3A H3AA 0.884(19) . ?
C1A C2A 1.3896(19) . ?
C1A C31A 1.5021(18) . ?
C2A H2AB 0.9500 . ?
C2A C3A 1.390(2) . ?
C3A H3AB 0.9500 . ?
C3A C4A 1.384(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3927(19) . ?
C5A C6A 1.4980(18) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.510(2) . ?
C8A C9A 1.384(2) . ?
C8A C13A 1.3926(19) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.386(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.3917(19) . ?
C11A C12A 1.3870(18) . ?
C11A C14A 1.5038(19) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.3877(19) . ?
C13A H13A 0.9500 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.5021(18) . ?
C16A C17A 1.3957(17) . ?
C16A C21A 1.3928(17) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.3914(17) . ?
C18A C19A 1.3971(17) . ?
C18A C22A 1.4989(17) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3894(19) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.390(2) . ?
C21A H21A 0.9500 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C24A 1.5046(17) . ?
C24A C25A 1.3955(17) . ?
C24A C29A 1.3884(17) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3837(18) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3976(18) . ?
C27A C28A 1.3878(18) . ?
C27A C30A 1.4982(17) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.3928(18) . ?
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 C7 C8 C9 86.25(17) . . . . ?
O1 C7 C8 C13 -90.09(16) . . . . ?
O2 C15 C16 C17 -147.99(13) . . . . ?
O2 C15 C16 C21 28.85(18) . . . . ?
N1 C1 C2 C3 -0.2(2) . . . . ?
N1 C1 C31 O4 54.64(16) . . . . ?
N1 C5 C6 O1 -169.09(12) . . . . ?
N2 C15 C16 C17 32.17(17) . . . . ?
N2 C15 C16 C21 -151.00(12) . . . . ?
N3 C23 C24 C25 -84.84(15) . . . . ?
N3 C23 C24 C29 92.52(14) . . . . ?
C1 N1 C5 C4 1.0(2) . . . . ?
C1 N1 C5 C6 -176.09(12) . . . . ?
C1 C2 C3 C4 0.9(2) . . . . ?
C2 C1 C31 O4 -126.24(14) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C3 C4 C5 N1 -0.2(2) . . . . ?
C3 C4 C5 C6 176.50(14) . . . . ?
C4 C5 C6 O1 13.9(2) . . . . ?
C5 N1 C1 C2 -0.74(19) . . . . ?
C5 N1 C1 C31 178.38(12) . . . . ?
C6 O1 C7 C8 -61.05(17) . . . . ?
C7 O1 C6 C5 -170.72(12) . . . . ?
C7 C8 C9 C10 -174.26(12) . . . . ?
C7 C8 C13 C12 177.46(13) . . . . ?
C8 C9 C10 C11 -3.9(2) . . . . ?
C9 C8 C13 C12 1.1(2) . . . . ?
C9 C10 C11 C12 2.31(19) . . . . ?
C9 C10 C11 C14 -178.41(12) . . . . ?
C10 C11 C12 C13 0.94(19) . . . . ?
C10 C11 C14 N2 -115.68(14) . . . . ?
C11 C12 C13 C8 -2.7(2) . . . . ?
C12 C11 C14 N2 63.59(17) . . . . ?
C13 C8 C9 C10 2.2(2) . . . . ?
C14 N2 C15 O2 5.4(2) . . . . ?
C14 N2 C15 C16 -174.79(12) . . . . ?
C14 C11 C12 C13 -178.35(12) . . . . ?
C15 N2 C14 C11 -157.09(12) . . . . ?
C15 C16 C17 C18 176.39(11) . . . . ?
C15 C16 C21 C20 -179.71(12) . . . . ?
C16 C17 C18 C19 3.91(17) . . . . ?
C16 C17 C18 C22 -172.86(11) . . . . ?
C17 C16 C21 C20 -2.82(19) . . . . ?
C17 C18 C19 C20 -4.22(19) . . . . ?
C17 C18 C22 O3 -161.02(11) . . . . ?
C17 C18 C22 N3 21.22(16) . . . . ?
C18 C19 C20 C21 1.0(2) . . . . ?
C19 C18 C22 O3 22.15(17) . . . . ?
C19 C18 C22 N3 -155.60(11) . . . . ?
C19 C20 C21 C16 2.5(2) . . . . ?
C21 C16 C17 C18 -0.40(18) . . . . ?
C22 N3 C23 C24 115.49(13) . . . . ?
C22 C18 C19 C20 172.67(12) . . . . ?
C23 N3 C22 O3 2.27(19) . . . . ?
C23 N3 C22 C18 179.99(11) . . . . ?
C23 C24 C25 C26 176.27(11) . . . . ?
C23 C24 C29 C28 -176.18(11) . . . . ?
C24 C25 C26 C27 -0.08(19) . . . . ?
C25 C24 C29 C28 1.23(18) . . . . ?
C25 C26 C27 C28 1.22(19) . . . . ?
C25 C26 C27 C30 -178.12(12) . . . . ?
C26 C27 C28 C29 -1.13(18) . . . . ?
C26 C27 C30 O4 162.16(11) . . . . ?
C27 C28 C29 C24 -0.10(19) . . . . ?
C28 C27 C30 O4 -17.16(17) . . . . ?
C29 C24 C25 C26 -1.14(18) . . . . ?
C30 O4 C31 C1 72.37(14) . . . . ?
C30 C27 C28 C29 178.20(12) . . . . ?
C31 O4 C30 C27 -173.78(10) . . . . ?
C31 C1 C2 C3 -179.27(14) . . . . ?
O1A C7A C8A C9A 71.32(18) . . . . ?
O1A C7A C8A C13A -107.38(16) . . . . ?
O2A C15A C16A C17A -154.56(12) . . . . ?
O2A C15A C16A C21A 22.21(17) . . . . ?
N1A C1A C2A C3A 1.1(2) . . . . ?
N1A C1A C31A O4A 59.85(14) . . . . ?
N1A C5A C6A O1A 64.46(14) . . . . ?
N2A C15A C16A C17A 24.11(16) . . . . ?
N2A C15A C16A C21A -159.12(11) . . . . ?
N3A C23A C24A C25A -82.22(13) . . . . ?
N3A C23A C24A C29A 94.75(13) . . . . ?
C1A N1A C5A C4A -0.49(18) . . . . ?
C1A N1A C5A C6A -179.45(11) . . . . ?
C1A C2A C3A C4A -0.8(2) . . . . ?
C2A C1A C31A O4A -120.87(13) . . . . ?
C2A C3A C4A C5A -0.1(2) . . . . ?
C3A C4A C5A N1A 0.8(2) . . . . ?
C3A C4A C5A C6A 179.67(13) . . . . ?
C4A C5A C6A O1A -114.52(14) . . . . ?
C5A N1A C1A C2A -0.47(18) . . . . ?
C5A N1A C1A C31A 178.80(11) . . . . ?
C6A O1A C7A C8A 72.07(18) . . . . ?
C7A O1A C6A C5A 176.81(12) . . . . ?
C7A C8A C9A C10A -179.50(12) . . . . ?
C7A C8A C13A C12A 179.62(12) . . . . ?
C8A C9A C10A C11A -0.3(2) . . . . ?
C9A C8A C13A C12A 0.89(19) . . . . ?
C9A C10A C11A C12A 1.17(19) . . . . ?
C9A C10A C11A C14A -179.35(12) . . . . ?
C10A C11A C12A C13A -1.04(18) . . . . ?
C10A C11A C14A N2A -106.82(14) . . . . ?
C11A C12A C13A C8A 0.01(19) . . . . ?
C12A C11A C14A N2A 72.65(15) . . . . ?
C13A C8A C9A C10A -0.8(2) . . . . ?
C14A N2A C15A O2A 7.76(19) . . . . ?
C14A N2A C15A C16A -170.87(11) . . . . ?
C14A C11A C12A C13A 179.48(11) . . . . ?
C15A N2A C14A C11A -130.66(13) . . . . ?
C15A C16A C17A C18A 178.46(11) . . . . ?
C15A C16A C21A C20A -177.46(11) . . . . ?
C16A C17A C18A C19A -1.88(17) . . . . ?
C16A C17A C18A C22A 177.58(10) . . . . ?
C17A C16A C21A C20A -0.60(18) . . . . ?
C17A C18A C19A C20A 0.92(18) . . . . ?
C17A C18A C22A O3A 149.39(12) . . . . ?
C17A C18A C22A N3A -33.40(16) . . . . ?
C18A C19A C20A C21A 0.19(19) . . . . ?
C19A C18A C22A O3A -31.15(16) . . . . ?
C19A C18A C22A N3A 146.06(11) . . . . ?
C19A C20A C21A C16A -0.34(19) . . . . ?
C21A C16A C17A C18A 1.72(17) . . . . ?
C22A N3A C23A C24A 165.04(10) . . . . ?
C22A C18A C19A C20A -178.56(11) . . . . ?
C23A N3A C22A O3A 2.47(18) . . . . ?
C23A N3A C22A C18A -174.71(10) . . . . ?
C23A C24A C25A C26A 175.00(11) . . . . ?
C23A C24A C29A C28A -174.38(11) . . . . ?
C24A C25A C26A C27A -0.75(18) . . . . ?
C25A C24A C29A C28A 2.65(18) . . . . ?
C25A C26A C27A C28A 2.89(18) . . . . ?
C25A C26A C27A C30A -173.97(11) . . . . ?
C26A C27A C28A C29A -2.27(18) . . . . ?
C26A C27A C30A O4A 56.67(14) . . . . ?
C27A C28A C29A C24A -0.50(19) . . . . ?
C28A C27A C30A O4A -120.13(12) . . . . ?
C29A C24A C25A C26A -2.03(18) . . . . ?
C30A O4A C31A C1A 177.48(10) . . . . ?
C30A C27A C28A C29A 174.58(11) . . . . ?
C31A O4A C30A C27A 175.59(10) . . . . ?
C31A C1A C2A C3A -178.12(13) . . . . ?
