#------------------------------------------------------------------------------
#$Date: 2026-05-23 00:34:50 +0200 (Sat 23 de May de 2026) $
#$Revision: 306071 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252011.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_7252011
loop_
_publ_author_name
'Luo, Junyan'
'Xie, Yifei'
'Feng, Ying'
'Zhang, Baoxi'
'Gong, Ningbo'
'Lv, Yang'
_publ_section_title
;
 Crystal Engineering Improve the Dissolution Behavior of Oleanolic Acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00322B
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C30 H47 O3), H2 O, C4 H12 N2'
_chemical_formula_sum            'C64 H108 N2 O7'
_chemical_formula_weight         1017.52
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2026-02-04
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-09 deposited with the CCDC.	2026-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                112.848(2)
_cell_angle_beta                 93.6158(14)
_cell_angle_gamma                93.6201(15)
_cell_formula_units_Z            1
_cell_length_a                   7.24645(11)
_cell_length_b                   13.4311(3)
_cell_length_c                   16.0816(3)
_cell_measurement_reflns_used    20099
_cell_measurement_temperature    302.89(10)
_cell_measurement_theta_max      76.0960
_cell_measurement_theta_min      2.9980
_cell_volume                     1432.96(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.89(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  29.00   0.50    0.05    --  -46.62  19.00  60.00  104
  2  ω    -23.00  29.00   0.50    0.05    --  -46.62  19.00 -30.00  104
  3  ω    -40.00  26.00   0.50    0.05    --  -46.62  38.00 -90.00  132
  4  ω     16.00  90.00   0.50    0.05    --   46.62-120.00  69.00  148
  5  ω     32.00 122.00   0.50    0.05    --  104.56-138.00 156.38  180
  6  ω     35.00 110.00   0.50    0.05    --  104.56-120.00  69.00  150
  7  ω     35.00 115.00   0.50    0.05    --   46.62-157.00 -86.00  160
  8  ω     35.00 134.00   0.50    0.05    --  104.56-157.00 -86.00  198
  9  ω     34.00 107.00   0.50    0.05    --  104.56-104.00 -78.92  146
 10  ω     36.00 103.00   0.50    0.05    --  104.56 -95.00 -90.00  134
 11  ω     82.00 108.00   0.50    0.05    --  104.56 -77.00 -90.00   52
 12  ω     34.00  72.00   0.50    0.05    --  104.56 -61.00 -90.00   76
 13  ω     34.00  70.00   0.50    0.05    --  104.56 -77.00 -90.00   72
 14  ω     33.00  59.00   0.50    0.05    --  104.56 -61.00-150.00   52
 15  ω    -28.00  29.00   0.50    0.05    --   46.62 -19.00 -90.00  114
 16  ω     35.00  72.00   0.50    0.05    --  104.56 -61.00  30.00   74
 17  ω     92.00 176.00   0.50    0.05    --  104.56  45.00  60.00  168
 18  ω     82.00 177.00   0.50    0.05    --  104.56  77.00  30.00  190
 19  ω     92.00 176.00   0.50    0.05    --  104.56  45.00 150.00  168
 20  ω     92.00 176.00   0.50    0.05    --  104.56  45.00 -60.00  168
 21  ω     24.00 119.00   0.50    0.05    --   46.62  77.00-120.00  190
 22  ω     58.00 119.00   0.50    0.05    --   46.62 157.00 -51.00  122
 23  ω     58.00 160.00   0.50    0.05    --  104.56 157.00 -51.00  204
 24  ω     83.00 174.00   0.50    0.05    --  104.56 125.00   0.00  182
 25  ω     83.00 174.00   0.50    0.05    --  104.56 120.00 153.00  182
 26  ω   -109.00 -33.00   0.50    0.05    -- -103.00 120.00 153.00  152
 27  ω    -89.00  -9.00   0.50    0.05    --  -46.62 120.00 153.00  160
 28  ω   -114.00 -29.00   0.50    0.05    --  -46.62 157.00 -51.00  170
 29  ω   -133.00 -30.00   0.50    0.05    -- -103.00 157.00 -51.00  206
 30  ω   -102.00 -30.00   0.50    0.05    -- -103.00  77.00-120.00  144
 31  ω   -102.00 -30.00   0.50    0.05    -- -103.00  77.00-180.00  144
 32  ω    -68.00 -30.00   0.50    0.05    -- -103.00  61.00   0.00   76
 33  ω   -102.00 -30.00   0.50    0.05    -- -103.00  77.00 120.00  144
 34  ω    -68.00 -30.00   0.50    0.05    -- -103.00  61.00 120.00   76
 35  ω   -174.00 -89.00   0.50    0.05    -- -103.00 -50.00 134.58  170
 36  ω   -173.00 -77.00   0.50    0.05    -- -103.00-120.00  69.00  192
 37  ω   -174.00 -89.00   0.50    0.05    -- -103.00 -51.00 -23.95  170
 38  ω   -118.00 -51.00   0.50    0.05    --  -46.62-157.00 -86.00  134
 39  ω   -160.00 -51.00   0.50    0.05    -- -103.00-157.00 -86.00  218
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0576662000
_diffrn_orient_matrix_UB_12      0.0856458000
_diffrn_orient_matrix_UB_13      -0.0375579000
_diffrn_orient_matrix_UB_21      0.0702850000
_diffrn_orient_matrix_UB_22      0.0809842000
_diffrn_orient_matrix_UB_23      0.0965851000
_diffrn_orient_matrix_UB_31      0.1937205000
_diffrn_orient_matrix_UB_32      -0.0417172000
_diffrn_orient_matrix_UB_33      -0.0128774000
_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  0.0496
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27517
_diffrn_reflns_point_group_measured_fraction_full 0.721
_diffrn_reflns_point_group_measured_fraction_max 0.688
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.189
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       needle
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 2107 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0636
_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)+(0.1399P)²+0.2989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.1964
_reflns_Friedel_coverage         0.425
_reflns_Friedel_fraction_full    0.444
_reflns_Friedel_fraction_max     0.411
_reflns_number_gt                7761
_reflns_number_total             8240
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00322b2.cif
_cod_data_source_block           samp7329b
_cod_database_code               7252011
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_diffrn_oxdiff_digest_hkl
;
010102379ecb27b48f5e542c47c182f04b7ad2
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O4-H4A = O4-H4B
 0.85 with sigma of 0.02
 H1C-H1B
 2.1 with sigma of 0.01
 H4A-H4B
 1.34 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 C3A(H3A), C3B(H3B), C5A(H5A), C5B(H5B), C9A(H9A), C9B(H9B), C18A(H18A),
 C18B(H18B)
3.b Secondary CH2 refined with riding coordinates:
 N1(H1C,H1D), N2(H2A,H2B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C2A(H2AA,H2AB),
 C2B(H2BA,H2BB), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C7A(H7AA,H7AB), C7B(H7BA,H7BB),
  C11A(H11A,H11B), C11B(H11C,H11D), C15A(H15A,H15B), C15B(H15C,H15D), C16A(H16A,
 H16B), C16B(H16C,H16D), C19A(H19A,H19B), C19B(H19C,H19D), C21A(H21A,H21B),
 C21B(H21C,H21D), C22A(H22A,H22B), C22B(H22C,H22D), C31(H31A,H31B), C32(H32A,
 H32B), C33(H33A,H33B), C34(H34A,H34B)
3.c Aromatic/amide H refined with riding coordinates:
 C12A(H12A), C12B(H12B)
3.d Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C23B(H23D,H23E,H23F), C24A(H24A,H24B,H24C), C24B(H24D,
 H24E,H24F), C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F), C26A(H26A,H26B,H26C),
 C26B(H26D,H26E,H26F), C27A(H27A,H27B,H27C), C27B(H27D,H27E,H27F), C29A(H29A,
 H29B,H29C), C29B(H29D,H29E,H29F), C30A(H30A,H30B,H30C), C30B(H30D,H30E,H30F)
3.e Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1B(H1B)
;
_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 2.055
_oxdiff_exptl_absorpt_empirical_full_min 0.476
loop_
_space_group_symop_operation_xyz
'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
O1A O 0.4086(5) -0.3814(3) 0.3116(3) 0.0545(8) Uani 1 1 d . . . . .
H1A H 0.491996 -0.419396 0.313142 0.082 Uiso 1 1 calc R U . . .
O1B O 1.0566(6) 0.3812(3) 0.6421(3) 0.0599(9) Uani 1 1 d . . . . .
H1B H 1.094032 0.442615 0.678295 0.090 Uiso 1 1 calc DR U . . .
O2A O 0.6243(5) 0.4607(3) 0.3338(2) 0.0507(8) Uani 1 1 d . . . . .
O2B O 1.1812(5) -0.4106(2) 0.7030(2) 0.0502(8) Uani 1 1 d . . . . .
O3A O 0.9025(5) 0.4528(3) 0.39576(19) 0.0478(7) Uani 1 1 d . . . . .
O3B O 1.4676(5) -0.3336(3) 0.7514(2) 0.0534(8) Uani 1 1 d . . . . .
O4 O 1.2012(6) 0.6154(4) 0.4539(3) 0.0654(10) Uani 1 1 d D . . . .
H4A H 1.249(12) 0.609(6) 0.405(3) 0.098 Uiso 1 1 d D U . . .
H4B H 1.131(10) 0.556(4) 0.437(5) 0.098 Uiso 1 1 d D U . . .
N1 N 0.8142(6) 0.4871(4) 0.5582(3) 0.0523(10) Uani 1 1 d . . . . .
H1C H 0.909379 0.466173 0.583110 0.063 Uiso 1 1 calc DR U . . .
H1D H 0.827540 0.467356 0.499507 0.063 Uiso 1 1 calc R U . . .
N2 N 0.4768(5) 0.5877(3) 0.5705(2) 0.0432(8) Uani 1 1 d . . . . .
H2A H 0.382286 0.607446 0.544171 0.052 Uiso 1 1 calc R U . . .
H2B H 0.461537 0.609046 0.629162 0.052 Uiso 1 1 calc R U . . .
C1A C 0.3592(6) -0.1659(3) 0.2205(3) 0.0399(8) Uani 1 1 d . . . . .
H1AA H 0.246330 -0.138389 0.205952 0.048 Uiso 1 1 calc R U . . .
H1AB H 0.419940 -0.196614 0.165247 0.048 Uiso 1 1 calc R U . . .
C1B C 0.8970(6) 0.1354(3) 0.6835(3) 0.0414(9) Uani 1 1 d . . . . .
H1BA H 0.798490 0.078971 0.650062 0.050 Uiso 1 1 calc R U . . .
H1BB H 0.864957 0.170158 0.745248 0.050 Uiso 1 1 calc R U . . .
C2A C 0.3073(7) -0.2557(4) 0.2531(3) 0.0463(10) Uani 1 1 d . . . . .
H2AA H 0.232813 -0.227703 0.303805 0.056 Uiso 1 1 calc R U . . .
H2AB H 0.232597 -0.314716 0.204665 0.056 Uiso 1 1 calc R U . . .
C2B C 0.9059(6) 0.2191(4) 0.6414(3) 0.0450(9) Uani 1 1 d . . . . .
H2BA H 0.923229 0.183253 0.577595 0.054 Uiso 1 1 calc R U . . .
H2BB H 0.789055 0.251426 0.646087 0.054 Uiso 1 1 calc R U . . .
C3A C 0.4768(6) -0.2988(3) 0.2820(3) 0.0401(9) Uani 1 1 d . . . . .
H3A H 0.542885 -0.333768 0.228331 0.048 Uiso 1 1 calc R U . . .
C3B C 1.0622(7) 0.3071(3) 0.6873(3) 0.0432(9) Uani 1 1 d . . . . .
H3B H 1.037149 0.346342 0.750402 0.052 Uiso 1 1 calc R U . . .
C4A C 0.6143(6) -0.2104(3) 0.3547(3) 0.0378(8) Uani 1 1 d . . . . .
C4B C 1.2554(6) 0.2642(3) 0.6873(3) 0.0369(8) Uani 1 1 d . . . . .
C5A C 0.6576(5) -0.1196(3) 0.3191(2) 0.0302(7) Uani 1 1 d . . . . .
H5A H 0.715719 -0.155617 0.262979 0.036 Uiso 1 1 calc R U . . .
C5B C 1.2392(5) 0.1754(3) 0.7279(2) 0.0324(7) Uani 1 1 d . . . . .
H5B H 1.208872 0.214534 0.790147 0.039 Uiso 1 1 calc R U . . .
C6A C 0.8039(6) -0.0290(3) 0.3799(3) 0.0384(8) Uani 1 1 d . . . . .
H6AA H 0.749945 0.016352 0.433942 0.046 Uiso 1 1 calc R U . . .
H6AB H 0.906744 -0.060831 0.398629 0.046 Uiso 1 1 calc R U . . .
C6B C 1.4215(5) 0.1281(3) 0.7384(3) 0.0381(8) Uani 1 1 d . . . . .
H6BA H 1.450785 0.078743 0.679405 0.046 Uiso 1 1 calc R U . . .
H6BB H 1.521010 0.186386 0.762786 0.046 Uiso 1 1 calc R U . . .
C7A C 0.8763(6) 0.0409(3) 0.3316(3) 0.0384(8) Uani 1 1 d . . . . .
H7AA H 0.942997 -0.003178 0.281854 0.046 Uiso 1 1 calc R U . . .
H7AB H 0.963992 0.098841 0.373561 0.046 Uiso 1 1 calc R U . . .
C7B C 1.4091(5) 0.0676(3) 0.8014(3) 0.0378(8) Uani 1 1 d . . . . .
H7BA H 1.392766 0.119071 0.861859 0.045 Uiso 1 1 calc R U . . .
H7BB H 1.525413 0.036657 0.804466 0.045 Uiso 1 1 calc R U . . .
C8A C 0.7240(5) 0.0912(3) 0.2941(2) 0.0306(7) Uani 1 1 d . . . . .
C8B C 1.2487(5) -0.0240(3) 0.7710(2) 0.0319(7) Uani 1 1 d . . . . .
C9A C 0.5657(5) 0.0015(3) 0.2408(2) 0.0306(7) Uani 1 1 d . . . . .
H9A H 0.621531 -0.048776 0.188623 0.037 Uiso 1 1 calc R U . . .
C9B C 1.0669(5) 0.0214(3) 0.7498(2) 0.0319(7) Uani 1 1 d . . . . .
H9B H 1.042155 0.076798 0.808071 0.038 Uiso 1 1 calc R U . . .
C10A C 0.4883(5) -0.0704(3) 0.2903(2) 0.0317(7) Uani 1 1 d . . . . .
C10B C 1.0788(5) 0.0826(3) 0.6847(2) 0.0328(7) Uani 1 1 d . . . . .
C11A C 0.4118(6) 0.0474(3) 0.1997(3) 0.0415(9) Uani 1 1 d . . . . .
H11A H 0.357839 -0.009242 0.143038 0.050 Uiso 1 1 calc R U . . .
H11B H 0.314837 0.066061 0.240501 0.050 Uiso 1 1 calc R U . . .
C11B C 0.8994(6) -0.0642(3) 0.7235(3) 0.0439(9) Uani 1 1 d . . . . .
H11C H 0.788189 -0.027425 0.740529 0.053 Uiso 1 1 calc R U . . .
H11D H 0.885879 -0.102879 0.658095 0.053 Uiso 1 1 calc R U . . .
C12A C 0.4736(6) 0.1461(3) 0.1816(3) 0.0391(8) Uani 1 1 d . . . . .
H12A H 0.382705 0.178030 0.159697 0.047 Uiso 1 1 calc R U . . .
C12B C 0.9127(5) -0.1448(3) 0.7662(3) 0.0368(8) Uani 1 1 d . . . . .
H12B H 0.810301 -0.195309 0.754353 0.044 Uiso 1 1 calc R U . . .
C13A C 0.6469(6) 0.1909(3) 0.1943(2) 0.0334(7) Uani 1 1 d . . . . .
C13B C 1.0545(5) -0.1521(3) 0.8190(2) 0.0307(7) Uani 1 1 d . . . . .
C14A C 0.8043(6) 0.1405(3) 0.2273(3) 0.0341(8) Uani 1 1 d . . . . .
C14B C 1.2192(5) -0.0639(3) 0.8508(2) 0.0321(7) Uani 1 1 d . . . . .
C15A C 0.9757(6) 0.2224(3) 0.2752(3) 0.0391(8) Uani 1 1 d . . . . .
H15A H 0.957417 0.258711 0.338815 0.047 Uiso 1 1 calc R U . . .
H15B H 1.083736 0.182291 0.271378 0.047 Uiso 1 1 calc R U . . .
C15B C 1.4011(6) -0.1029(3) 0.8787(3) 0.0388(8) Uani 1 1 d . . . . .
H15C H 1.469091 -0.132030 0.825666 0.047 Uiso 1 1 calc R U . . .
H15D H 1.476901 -0.040289 0.922756 0.047 Uiso 1 1 calc R U . . .
C16A C 1.0170(6) 0.3088(3) 0.2371(3) 0.0418(9) Uani 1 1 d . . . . .
H16A H 1.056882 0.274409 0.176807 0.050 Uiso 1 1 calc R U . . .
H16B H 1.118054 0.360406 0.275146 0.050 Uiso 1 1 calc R U . . .
C16B C 1.3765(6) -0.1888(3) 0.9188(3) 0.0360(8) Uani 1 1 d . . . . .
H16C H 1.334084 -0.155473 0.978641 0.043 Uiso 1 1 calc R U . . .
H16D H 1.495854 -0.215031 0.925542 0.043 Uiso 1 1 calc R U . . .
C17A C 0.8470(6) 0.3696(3) 0.2323(2) 0.0355(8) Uani 1 1 d . . . . .
C17B C 1.2365(5) -0.2858(3) 0.8596(2) 0.0324(7) Uani 1 1 d . . . . .
C18A C 0.6868(6) 0.2887(3) 0.1697(2) 0.0359(8) Uani 1 1 d . . . . .
H18A H 0.574471 0.327175 0.176993 0.043 Uiso 1 1 calc R U . . .
C18B C 1.0449(5) -0.2444(3) 0.8513(2) 0.0320(7) Uani 1 1 d . . . . .
H18B H 0.967324 -0.304930 0.804238 0.038 Uiso 1 1 calc R U . . .
C19A C 0.7252(8) 0.2498(3) 0.0685(3) 0.0475(10) Uani 1 1 d . . . . .
H19A H 0.831112 0.207307 0.059083 0.057 Uiso 1 1 calc R U . . .
H19B H 0.618666 0.202539 0.031349 0.057 Uiso 1 1 calc R U . . .
C19B C 0.9470(6) -0.2163(3) 0.9389(3) 0.0381(8) Uani 1 1 d . . . . .
H19C H 1.017855 -0.154888 0.986803 0.046 Uiso 1 1 calc R U . . .
H19D H 0.825189 -0.194531 0.929036 0.046 Uiso 1 1 calc R U . . .
C20A C 0.7640(9) 0.3422(4) 0.0363(3) 0.0565(13) Uani 1 1 d . . . . .
C20B C 0.9246(6) -0.3105(3) 0.9700(3) 0.0413(9) Uani 1 1 d . . . . .
C21A C 0.9272(8) 0.4189(4) 0.0982(3) 0.0531(12) Uani 1 1 d . . . . .
H21A H 1.038457 0.380885 0.089174 0.064 Uiso 1 1 calc R U . . .
H21B H 0.948108 0.480186 0.081173 0.064 Uiso 1 1 calc R U . . .
C21B C 1.1199(7) -0.3431(4) 0.9845(3) 0.0429(9) Uani 1 1 d . . . . .
H21C H 1.191033 -0.283189 1.033693 0.051 Uiso 1 1 calc R U . . .
H21D H 1.109175 -0.404357 1.002279 0.051 Uiso 1 1 calc R U . . .
C22A C 0.8945(8) 0.4606(3) 0.1979(3) 0.0477(11) Uani 1 1 d . . . . .
H22A H 0.793569 0.506760 0.208142 0.057 Uiso 1 1 calc R U . . .
H22B H 1.005165 0.504822 0.233470 0.057 Uiso 1 1 calc R U . . .
C22B C 1.2242(6) -0.3736(3) 0.9001(3) 0.0384(8) Uani 1 1 d . . . . .
H22C H 1.163178 -0.440417 0.854163 0.046 Uiso 1 1 calc R U . . .
H22D H 1.349173 -0.387454 0.914960 0.046 Uiso 1 1 calc R U . . .
C23A C 0.5358(8) -0.1699(4) 0.4478(3) 0.0514(11) Uani 1 1 d . . . . .
H23A H 0.607216 -0.104184 0.488003 0.077 Uiso 1 1 calc R U . . .
H23B H 0.542656 -0.224175 0.472596 0.077 Uiso 1 1 calc R U . . .
H23C H 0.408652 -0.156016 0.440722 0.077 Uiso 1 1 calc R U . . .
C23B C 1.3241(8) 0.2237(4) 0.5926(3) 0.0503(11) Uani 1 1 d . . . . .
H23D H 1.228660 0.174706 0.549277 0.075 Uiso 1 1 calc R U . . .
H23E H 1.433113 0.186566 0.592485 0.075 Uiso 1 1 calc R U . . .
H23F H 1.353492 0.284317 0.576676 0.075 Uiso 1 1 calc R U . . .
C24A C 0.7959(7) -0.2614(4) 0.3628(4) 0.0493(10) Uani 1 1 d . . . . .
H24A H 0.856623 -0.277073 0.308319 0.074 Uiso 1 1 calc R U . . .
H24B H 0.767951 -0.327289 0.371445 0.074 Uiso 1 1 calc R U . . .
H24C H 0.876299 -0.211407 0.413572 0.074 Uiso 1 1 calc R U . . .
C24B C 1.3949(7) 0.3588(3) 0.7509(3) 0.0475(10) Uani 1 1 d . . . . .
H24D H 1.386970 0.420037 0.734614 0.071 Uiso 1 1 calc R U . . .
H24E H 1.518537 0.336633 0.745331 0.071 Uiso 1 1 calc R U . . .
H24F H 1.366130 0.378430 0.812435 0.071 Uiso 1 1 calc R U . . .
C25A C 0.3752(6) -0.0080(3) 0.3695(3) 0.0416(9) Uani 1 1 d . . . . .
H25A H 0.457391 0.027262 0.423907 0.062 Uiso 1 1 calc R U . . .
H25B H 0.285316 -0.057998 0.378094 0.062 Uiso 1 1 calc R U . . .
H25C H 0.312526 0.045352 0.355714 0.062 Uiso 1 1 calc R U . . .
C25B C 1.1042(7) 0.0075(3) 0.5860(3) 0.0441(9) Uani 1 1 d . . . . .
H25D H 1.233439 -0.002588 0.580111 0.066 Uiso 1 1 calc R U . . .
H25E H 1.060085 0.039925 0.545744 0.066 Uiso 1 1 calc R U . . .
H25F H 1.034833 -0.061545 0.570805 0.066 Uiso 1 1 calc R U . . .
C26A C 0.6539(7) 0.1839(3) 0.3748(3) 0.0405(9) Uani 1 1 d . . . . .
H26A H 0.532469 0.198096 0.357262 0.061 Uiso 1 1 calc R U . . .
H26B H 0.737829 0.248332 0.392018 0.061 Uiso 1 1 calc R U . . .
H26C H 0.647893 0.162737 0.425224 0.061 Uiso 1 1 calc R U . . .
C26B C 1.2998(6) -0.1210(3) 0.6874(3) 0.0418(9) Uani 1 1 d . . . . .
H26D H 1.384892 -0.161346 0.706914 0.063 Uiso 1 1 calc R U . . .
H26E H 1.356842 -0.094396 0.646806 0.063 Uiso 1 1 calc R U . . .
H26F H 1.189274 -0.167439 0.656711 0.063 Uiso 1 1 calc R U . . .
C27A C 0.8700(7) 0.0523(3) 0.1415(3) 0.0424(9) Uani 1 1 d . . . . .
H27A H 0.947955 0.007391 0.159382 0.064 Uiso 1 1 calc R U . . .
H27B H 0.938801 0.086652 0.109217 0.064 Uiso 1 1 calc R U . . .
H27C H 0.763926 0.008309 0.103049 0.064 Uiso 1 1 calc R U . . .
C27B C 1.1645(6) 0.0272(3) 0.9380(3) 0.0405(9) Uani 1 1 d . . . . .
H27D H 1.040184 0.043376 0.927491 0.061 Uiso 1 1 calc R U . . .
H27E H 1.248584 0.091265 0.953337 0.061 Uiso 1 1 calc R U . . .
H27F H 1.171104 0.003270 0.987034 0.061 Uiso 1 1 calc R U . . .
C28A C 0.7836(6) 0.4318(3) 0.3277(2) 0.0376(8) Uani 1 1 d . . . . .
C28B C 1.2995(6) -0.3462(3) 0.7632(3) 0.0380(8) Uani 1 1 d . . . . .
C29A C 0.5937(12) 0.4007(5) 0.0347(4) 0.0753(18) Uani 1 1 d . . . . .
H29A H 0.493534 0.349547 -0.002694 0.113 Uiso 1 1 calc R U . . .
H29B H 0.620274 0.454634 0.010674 0.113 Uiso 1 1 calc R U . . .
H29C H 0.558750 0.435101 0.095277 0.113 Uiso 1 1 calc R U . . .
C29B C 0.7985(7) -0.4054(4) 0.8999(4) 0.0516(11) Uani 1 1 d . . . . .
H29D H 0.682239 -0.380524 0.888201 0.077 Uiso 1 1 calc R U . . .
H29E H 0.776781 -0.460941 0.922800 0.077 Uiso 1 1 calc R U . . .
H29F H 0.857269 -0.434470 0.844688 0.077 Uiso 1 1 calc R U . . .
C30A C 0.8208(12) 0.2919(5) -0.0609(3) 0.078(2) Uani 1 1 d . . . . .
H30A H 0.936546 0.260974 -0.060427 0.117 Uiso 1 1 calc R U . . .
H30B H 0.834717 0.347116 -0.084697 0.117 Uiso 1 1 calc R U . . .
H30C H 0.726659 0.236195 -0.098366 0.117 Uiso 1 1 calc R U . . .
C30B C 0.8350(9) -0.2718(4) 1.0603(4) 0.0589(13) Uani 1 1 d . . . . .
H30D H 0.709736 -0.256585 1.050298 0.088 Uiso 1 1 calc R U . . .
H30E H 0.905047 -0.207109 1.103127 0.088 Uiso 1 1 calc R U . . .
H30F H 0.834319 -0.327459 1.083827 0.088 Uiso 1 1 calc R U . . .
C31 C 0.8145(8) 0.6055(4) 0.6015(3) 0.0561(12) Uani 1 1 d . . . . .
H31A H 0.929821 0.639896 0.593371 0.067 Uiso 1 1 calc R U . . .
H31B H 0.805410 0.627530 0.666021 0.067 Uiso 1 1 calc R U . . .
C32 C 0.6522(7) 0.6411(3) 0.5598(3) 0.0443(9) Uani 1 1 d . . . . .
H32A H 0.651285 0.719217 0.589010 0.053 Uiso 1 1 calc R U . . .
H32B H 0.664786 0.622260 0.495883 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4769(8) 0.4675(4) 0.5291(3) 0.0536(11) Uani 1 1 d . . . . .
H33A H 0.362719 0.433974 0.539230 0.064 Uiso 1 1 calc R U . . .
H33B H 0.482695 0.443458 0.464153 0.064 Uiso 1 1 calc R U . . .
C34 C 0.6383(9) 0.4335(4) 0.5693(3) 0.0602(14) Uani 1 1 d . . . . .
H34A H 0.626881 0.452241 0.633313 0.072 Uiso 1 1 calc R U . . .
H34B H 0.639759 0.355364 0.540155 0.072 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
C3A O1A H1A 109.5 . . ?
C3B O1B H1B 109.5 . . ?
H4A O4 H4B 101(5) . . ?
H1C N1 H1D 108.1 . . ?
C31 N1 H1C 109.6 . . ?
C31 N1 H1D 109.6 . . ?
C31 N1 C34 110.4(4) . . ?
C34 N1 H1C 109.6 . . ?
C34 N1 H1D 109.6 . . ?
H2A N2 H2B 108.0 . . ?
C32 N2 H2A 109.5 . . ?
C32 N2 H2B 109.5 . . ?
C32 N2 C33 110.9(4) . . ?
C33 N2 H2A 109.5 . . ?
C33 N2 H2B 109.5 . . ?
H1AA C1A H1AB 107.7 . . ?
C2A C1A H1AA 108.8 . . ?
C2A C1A H1AB 108.8 . . ?
C2A C1A C10A 113.7(3) . . ?
C10A C1A H1AA 108.8 . . ?
C10A C1A H1AB 108.8 . . ?
H1BA C1B H1BB 107.6 . . ?
C2B C1B H1BA 108.7 . . ?
C2B C1B H1BB 108.7 . . ?
C2B C1B C10B 114.1(3) . . ?
C10B C1B H1BA 108.7 . . ?
C10B C1B H1BB 108.7 . . ?
C1A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C3A C2A C1A 112.0(4) . . ?
C3A C2A H2AA 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
C1B C2B H2BA 109.3 . . ?
C1B C2B H2BB 109.3 . . ?
H2BA C2B H2BB 107.9 . . ?
C3B C2B C1B 111.8(3) . . ?
C3B C2B H2BA 109.3 . . ?
C3B C2B H2BB 109.3 . . ?
O1A C3A C2A 106.2(3) . . ?
O1A C3A H3A 107.9 . . ?
O1A C3A C4A 112.6(3) . . ?
C2A C3A H3A 107.9 . . ?
C2A C3A C4A 114.0(3) . . ?
C4A C3A H3A 107.9 . . ?
O1B C3B C2B 106.8(3) . . ?
O1B C3B H3B 108.2 . . ?
O1B C3B C4B 111.5(4) . . ?
C2B C3B H3B 108.2 . . ?
C2B C3B C4B 113.8(3) . . ?
C4B C3B H3B 108.2 . . ?
C3A C4A C5A 107.2(3) . . ?
C23A C4A C3A 110.9(4) . . ?
C23A C4A C5A 114.0(3) . . ?
C23A C4A C24A 108.3(4) . . ?
C24A C4A C3A 108.1(3) . . ?
C24A C4A C5A 108.2(3) . . ?
C3B C4B C5B 107.1(3) . . ?
C23B C4B C3B 111.5(4) . . ?
C23B C4B C5B 113.8(3) . . ?
C23B C4B C24B 107.7(4) . . ?
C24B C4B C3B 108.2(3) . . ?
C24B C4B C5B 108.4(3) . . ?
C4A C5A H5A 104.7 . . ?
C6A C5A C4A 114.2(3) . . ?
C6A C5A H5A 104.7 . . ?
C6A C5A C10A 110.3(3) . . ?
C10A C5A C4A 116.9(3) . . ?
C10A C5A H5A 104.7 . . ?
C4B C5B H5B 104.5 . . ?
C6B C5B C4B 114.5(3) . . ?
C6B C5B H5B 104.5 . . ?
C6B C5B C10B 110.2(3) . . ?
C10B C5B C4B 117.0(3) . . ?
C10B C5B H5B 104.5 . . ?
C5A C6A H6AA 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A C5A 111.8(3) . . ?
C7A C6A H6AA 109.3 . . ?
C7A C6A H6AB 109.3 . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
H6BA C6B H6BB 108.0 . . ?
C7B C6B C5B 111.4(3) . . ?
C7B C6B H6BA 109.3 . . ?
C7B C6B H6BB 109.3 . . ?
C6A C7A H7AA 108.7 . . ?
C6A C7A H7AB 108.7 . . ?
C6A C7A C8A 114.1(3) . . ?
H7AA C7A H7AB 107.6 . . ?
C8A C7A H7AA 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
C6B C7B H7BA 108.8 . . ?
C6B C7B H7BB 108.8 . . ?
C6B C7B C8B 113.6(3) . . ?
H7BA C7B H7BB 107.7 . . ?
C8B C7B H7BA 108.8 . . ?
C8B C7B H7BB 108.8 . . ?
C7A C8A C9A 108.9(3) . . ?
C7A C8A C14A 110.6(3) . . ?
C7A C8A C26A 108.3(3) . . ?
C9A C8A C14A 108.5(3) . . ?
C26A C8A C9A 111.8(3) . . ?
C26A C8A C14A 108.7(3) . . ?
C7B C8B C9B 108.9(3) . . ?
C7B C8B C14B 109.6(3) . . ?
C7B C8B C26B 109.2(3) . . ?
C9B C8B C14B 108.6(3) . . ?
C26B C8B C9B 112.0(3) . . ?
C26B C8B C14B 108.7(3) . . ?
C8A C9A H9A 105.0 . . ?
C8A C9A C10A 116.6(3) . . ?
C10A C9A H9A 105.0 . . ?
C11A C9A C8A 110.8(3) . . ?
C11A C9A H9A 105.0 . . ?
C11A C9A C10A 113.1(3) . . ?
C8B C9B H9B 104.8 . . ?
C8B C9B C10B 116.3(3) . . ?
C10B C9B H9B 104.8 . . ?
C11B C9B C8B 111.7(3) . . ?
C11B C9B H9B 104.8 . . ?
C11B C9B C10B 113.2(3) . . ?
C1A C10A C5A 107.0(3) . . ?
C1A C10A C9A 108.0(3) . . ?
C1A C10A C25A 108.0(3) . . ?
C5A C10A C9A 106.7(3) . . ?
C25A C10A C5A 113.7(3) . . ?
C25A C10A C9A 113.1(3) . . ?
C1B C10B C5B 107.8(3) . . ?
C1B C10B C9B 108.5(3) . . ?
C1B C10B C25B 107.6(3) . . ?
C5B C10B C9B 106.4(3) . . ?
C25B C10B C5B 112.9(3) . . ?
C25B C10B C9B 113.4(3) . . ?
C9A C11A H11A 108.4 . . ?
C9A C11A H11B 108.4 . . ?
H11A C11A H11B 107.5 . . ?
C12A C11A C9A 115.3(3) . . ?
C12A C11A H11A 108.4 . . ?
C12A C11A H11B 108.4 . . ?
C9B C11B H11C 108.7 . . ?
C9B C11B H11D 108.7 . . ?
H11C C11B H11D 107.6 . . ?
C12B C11B C9B 114.3(3) . . ?
C12B C11B H11C 108.7 . . ?
C12B C11B H11D 108.7 . . ?
C11A C12A H12A 117.3 . . ?
C13A C12A C11A 125.3(4) . . ?
C13A C12A H12A 117.3 . . ?
C11B C12B H12B 116.5 . . ?
C13B C12B C11B 127.0(4) . . ?
C13B C12B H12B 116.5 . . ?
C12A C13A C14A 120.1(3) . . ?
C12A C13A C18A 118.7(4) . . ?
C18A C13A C14A 121.1(3) . . ?
C12B C13B C14B 119.6(3) . . ?
C12B C13B C18B 118.8(3) . . ?
C18B C13B C14B 121.5(3) . . ?
C13A C14A C8A 107.7(3) . . ?
C13A C14A C15A 113.2(3) . . ?
C13A C14A C27A 106.7(3) . . ?
C15A C14A C8A 110.2(3) . . ?
C15A C14A C27A 106.5(3) . . ?
C27A C14A C8A 112.5(3) . . ?
C13B C14B C8B 107.9(3) . . ?
C13B C14B C15B 113.3(3) . . ?
C13B C14B C27B 105.8(3) . . ?
C15B C14B C8B 110.5(3) . . ?
C15B C14B C27B 106.4(3) . . ?
C27B C14B C8B 113.0(3) . . ?
C14A C15A H15A 108.4 . . ?
C14A C15A H15B 108.4 . . ?
H15A C15A H15B 107.5 . . ?
C16A C15A C14A 115.3(3) . . ?
C16A C15A H15A 108.4 . . ?
C16A C15A H15B 108.4 . . ?
C14B C15B H15C 108.3 . . ?
C14B C15B H15D 108.3 . . ?
H15C C15B H15D 107.4 . . ?
C16B C15B C14B 115.8(3) . . ?
C16B C15B H15C 108.3 . . ?
C16B C15B H15D 108.3 . . ?
C15A C16A H16A 109.2 . . ?
C15A C16A H16B 109.2 . . ?
C15A C16A C17A 112.1(3) . . ?
H16A C16A H16B 107.9 . . ?
C17A C16A H16A 109.2 . . ?
C17A C16A H16B 109.2 . . ?
C15B C16B H16C 109.0 . . ?
C15B C16B H16D 109.0 . . ?
C15B C16B C17B 112.7(3) . . ?
H16C C16B H16D 107.8 . . ?
C17B C16B H16C 109.0 . . ?
C17B C16B H16D 109.0 . . ?
C16A C17A C18A 109.7(3) . . ?
C16A C17A C22A 111.2(3) . . ?
C16A C17A C28A 111.5(3) . . ?
C18A C17A C22A 110.3(3) . . ?
C18A C17A C28A 110.3(3) . . ?
C28A C17A C22A 103.6(3) . . ?
C16B C17B C18B 109.0(3) . . ?
C16B C17B C22B 110.9(3) . . ?
C16B C17B C28B 112.0(3) . . ?
C18B C17B C22B 111.1(3) . . ?
C18B C17B C28B 109.5(3) . . ?
C22B C17B C28B 104.3(3) . . ?
C13A C18A C17A 112.7(3) . . ?
C13A C18A H18A 107.5 . . ?
C13A C18A C19A 109.9(3) . . ?
C17A C18A H18A 107.5 . . ?
C17A C18A C19A 111.3(3) . . ?
C19A C18A H18A 107.5 . . ?
C13B C18B C17B 112.5(3) . . ?
C13B C18B H18B 106.4 . . ?
C13B C18B C19B 112.3(3) . . ?
C17B C18B H18B 106.4 . . ?
C19B C18B C17B 112.2(3) . . ?
C19B C18B H18B 106.4 . . ?
C18A C19A H19A 108.7 . . ?
C18A C19A H19B 108.7 . . ?
H19A C19A H19B 107.6 . . ?
C20A C19A C18A 114.1(3) . . ?
C20A C19A H19A 108.7 . . ?
C20A C19A H19B 108.7 . . ?
C18B C19B H19C 108.9 . . ?
C18B C19B H19D 108.9 . . ?
H19C C19B H19D 107.7 . . ?
C20B C19B C18B 113.5(3) . . ?
C20B C19B H19C 108.9 . . ?
C20B C19B H19D 108.9 . . ?
C19A C20A C30A 107.9(4) . . ?
C21A C20A C19A 108.1(4) . . ?
C21A C20A C30A 108.9(5) . . ?
C29A C20A C19A 111.6(5) . . ?
C29A C20A C21A 112.1(4) . . ?
C29A C20A C30A 108.2(5) . . ?
C19B C20B C21B 107.4(3) . . ?
C19B C20B C30B 109.1(3) . . ?
C21B C20B C30B 109.5(4) . . ?
C29B C20B C19B 110.5(3) . . ?
C29B C20B C21B 111.8(3) . . ?
C29B C20B C30B 108.4(4) . . ?
C20A C21A H21A 109.0 . . ?
C20A C21A H21B 109.0 . . ?
H21A C21A H21B 107.8 . . ?
C22A C21A C20A 112.9(4) . . ?
C22A C21A H21A 109.0 . . ?
C22A C21A H21B 109.0 . . ?
C20B C21B H21C 109.0 . . ?
C20B C21B H21D 109.0 . . ?
H21C C21B H21D 107.8 . . ?
C22B C21B C20B 112.7(3) . . ?
C22B C21B H21C 109.0 . . ?
C22B C21B H21D 109.0 . . ?
C17A C22A H22A 108.7 . . ?
C17A C22A H22B 108.7 . . ?
C21A C22A C17A 114.0(3) . . ?
C21A C22A H22A 108.7 . . ?
C21A C22A H22B 108.7 . . ?
H22A C22A H22B 107.6 . . ?
C17B C22B H22C 108.7 . . ?
C17B C22B H22D 108.7 . . ?
C21B C22B C17B 114.3(3) . . ?
C21B C22B H22C 108.7 . . ?
C21B C22B H22D 108.7 . . ?
H22C C22B H22D 107.6 . . ?
C4A C23A H23A 109.5 . . ?
C4A C23A H23B 109.5 . . ?
C4A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C4B C23B H23D 109.5 . . ?
C4B C23B H23E 109.5 . . ?
C4B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C4A C24A H24A 109.5 . . ?
C4A C24A H24B 109.5 . . ?
C4A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C4B C24B H24D 109.5 . . ?
C4B C24B H24E 109.5 . . ?
C4B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C10A C25A H25A 109.5 . . ?
C10A C25A H25B 109.5 . . ?
C10A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C10B C25B H25D 109.5 . . ?
C10B C25B H25E 109.5 . . ?
C10B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C8A C26A H26A 109.5 . . ?
C8A C26A H26B 109.5 . . ?
C8A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C8B C26B H26D 109.5 . . ?
C8B C26B H26E 109.5 . . ?
C8B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C14A C27A H27A 109.5 . . ?
C14A C27A H27B 109.5 . . ?
C14A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C14B C27B H27D 109.5 . . ?
C14B C27B H27E 109.5 . . ?
C14B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O2A C28A O3A 123.7(3) . . ?
O2A C28A C17A 118.9(4) . . ?
O3A C28A C17A 117.3(4) . . ?
O2B C28B O3B 123.4(4) . . ?
O2B C28B C17B 117.8(4) . . ?
O3B C28B C17B 118.6(3) . . ?
C20A C29A H29A 109.5 . . ?
C20A C29A H29B 109.5 . . ?
C20A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C20B C29B H29D 109.5 . . ?
C20B C29B H29E 109.5 . . ?
C20B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C20A C30A H30A 109.5 . . ?
C20A C30A H30B 109.5 . . ?
C20A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C20B C30B H30D 109.5 . . ?
C20B C30B H30E 109.5 . . ?
C20B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
N1 C31 H31A 109.7 . . ?
N1 C31 H31B 109.7 . . ?
N1 C31 C32 109.6(4) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
N2 C32 C31 110.0(4) . . ?
N2 C32 H32A 109.7 . . ?
N2 C32 H32B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
N2 C33 H33A 109.6 . . ?
N2 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C34 C33 N2 110.2(4) . . ?
C34 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
N1 C34 C33 110.8(4) . . ?
N1 C34 H34A 109.5 . . ?
N1 C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
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
O1A H1A 0.8200 . ?
O1A C3A 1.439(5) . ?
O1B H1B 0.8200 . ?
O1B C3B 1.443(5) . ?
O2A C28A 1.239(6) . ?
O2B C28B 1.254(5) . ?
O3A C28A 1.278(5) . ?
O3B C28B 1.256(6) . ?
O4 H4A 0.86(2) . ?
O4 H4B 0.85(2) . ?
N1 H1C 0.8900 . ?
N1 H1D 0.8900 . ?
N1 C31 1.467(7) . ?
N1 C34 1.479(8) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C32 1.472(6) . ?
N2 C33 1.489(6) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.527(5) . ?
C1A C10A 1.543(5) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.520(6) . ?
C1B C10B 1.538(6) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.513(6) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.508(6) . ?
C3A H3A 0.9800 . ?
C3A C4A 1.548(6) . ?
C3B H3B 0.9800 . ?
C3B C4B 1.547(6) . ?
C4A C5A 1.560(5) . ?
C4A C23A 1.541(6) . ?
C4A C24A 1.542(6) . ?
C4B C5B 1.568(5) . ?
C4B C23B 1.533(6) . ?
C4B C24B 1.543(5) . ?
C5A H5A 0.9800 . ?
C5A C6A 1.531(5) . ?
C5A C10A 1.557(5) . ?
C5B H5B 0.9800 . ?
C5B C6B 1.528(5) . ?
C5B C10B 1.559(5) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.521(5) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C6B C7B 1.528(6) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.538(5) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C7B C8B 1.543(5) . ?
C8A C9A 1.550(5) . ?
C8A C14A 1.585(5) . ?
C8A C26A 1.550(5) . ?
C8B C9B 1.559(5) . ?
C8B C14B 1.591(5) . ?
C8B C26B 1.551(5) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.570(5) . ?
C9A C11A 1.540(5) . ?
C9B H9B 0.9800 . ?
C9B C10B 1.565(5) . ?
C9B C11B 1.534(5) . ?
C10A C25A 1.544(5) . ?
C10B C25B 1.546(5) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11A C12A 1.511(5) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C11B C12B 1.496(5) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.325(6) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.325(6) . ?
C13A C14A 1.530(5) . ?
C13A C18A 1.529(5) . ?
C13B C14B 1.538(5) . ?
C13B C18B 1.518(5) . ?
C14A C15A 1.548(5) . ?
C14A C27A 1.555(5) . ?
C14B C15B 1.551(5) . ?
C14B C27B 1.556(5) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A C16A 1.531(5) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C15B C16B 1.532(5) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C16A C17A 1.535(6) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C16B C17B 1.543(5) . ?
C17A C18A 1.544(5) . ?
C17A C22A 1.553(5) . ?
C17A C28A 1.550(5) . ?
C17B C18B 1.545(5) . ?
C17B C22B 1.552(5) . ?
C17B C28B 1.558(5) . ?
C18A H18A 0.9800 . ?
C18A C19A 1.554(5) . ?
C18B H18B 0.9800 . ?
C18B C19B 1.540(5) . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A C20A 1.537(6) . ?
C19B H19C 0.9700 . ?
C19B H19D 0.9700 . ?
C19B C20B 1.535(5) . ?
C20A C21A 1.534(8) . ?
C20A C29A 1.508(10) . ?
C20A C30A 1.539(7) . ?
C20B C21B 1.538(6) . ?
C20B C29B 1.529(6) . ?
C20B C30B 1.542(6) . ?
C21A H21A 0.9700 . ?
C21A H21B 0.9700 . ?
C21A C22A 1.519(6) . ?
C21B H21C 0.9700 . ?
C21B H21D 0.9700 . ?
C21B C22B 1.523(6) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C29A H29A 0.9600 . ?
C29A H29B 0.9600 . ?
C29A H29C 0.9600 . ?
C29B H29D 0.9600 . ?
C29B H29E 0.9600 . ?
C29B H29F 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?
C30B H30D 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.510(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.483(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A O2A 0.82 2.05 2.829(5) 159.1 1_545 yes
O1B H1B O2B 0.82 1.91 2.654(4) 150.3 1_565 yes
O4 H4A O1A 0.86(2) 1.99(3) 2.830(6) 166(8) 1_665 yes
O4 H4B O3A 0.85(2) 1.99(4) 2.809(5) 160(9) . yes
N1 H1D O3A 0.89 1.73 2.600(4) 165.4 . yes
N2 H2A O4 0.89 1.93 2.794(6) 162.1 1_455 yes
N2 H2B O3B 0.89 1.81 2.690(5) 170.2 1_465 yes
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
O1A C3A C4A C5A -173.1(3) . . . . ?
O1A C3A C4A C23A -48.1(5) . . . . ?
O1A C3A C4A C24A 70.4(4) . . . . ?
O1B C3B C4B C5B -173.8(3) . . . . ?
O1B C3B C4B C23B -48.7(4) . . . . ?
O1B C3B C4B C24B 69.6(4) . . . . ?
N1 C31 C32 N2 58.4(5) . . . . ?
N2 C33 C34 N1 -56.9(5) . . . . ?
C1A C2A C3A O1A 179.5(4) . . . . ?
C1A C2A C3A C4A 54.9(5) . . . . ?
C1B C2B C3B O1B -179.9(4) . . . . ?
C1B C2B C3B C4B 56.7(5) . . . . ?
C2A C1A C10A C5A 52.8(4) . . . . ?
C2A C1A C10A C9A 167.3(3) . . . . ?
C2A C1A C10A C25A -70.1(4) . . . . ?
C2A C3A C4A C5A -51.9(4) . . . . ?
C2A C3A C4A C23A 73.0(4) . . . . ?
C2A C3A C4A C24A -168.4(4) . . . . ?
C2B C1B C10B C5B 51.4(4) . . . . ?
C2B C1B C10B C9B 166.3(3) . . . . ?
C2B C1B C10B C25B -70.6(4) . . . . ?
C2B C3B C4B C5B -52.9(4) . . . . ?
C2B C3B C4B C23B 72.2(4) . . . . ?
C2B C3B C4B C24B -169.6(4) . . . . ?
C3A C4A C5A C6A -175.6(3) . . . . ?
C3A C4A C5A C10A 53.6(4) . . . . ?
C3B C4B C5B C6B -176.6(3) . . . . ?
C3B C4B C5B C10B 52.3(4) . . . . ?
C4A C5A C6A C7A 165.5(3) . . . . ?
C4A C5A C10A C1A -54.1(4) . . . . ?
C4A C5A C10A C9A -169.6(3) . . . . ?
C4A C5A C10A C25A 65.1(4) . . . . ?
C4B C5B C6B C7B 164.0(3) . . . . ?
C4B C5B C10B C1B -51.7(4) . . . . ?
C4B C5B C10B C9B -167.9(3) . . . . ?
C4B C5B C10B C25B 67.1(4) . . . . ?
C5A C6A C7A C8A 55.9(4) . . . . ?
C5B C6B C7B C8B 56.5(4) . . . . ?
C6A C5A C10A C1A 173.3(3) . . . . ?
C6A C5A C10A C9A 57.9(4) . . . . ?
C6A C5A C10A C25A -67.5(4) . . . . ?
C6A C7A C8A C9A -48.4(4) . . . . ?
C6A C7A C8A C14A -167.6(3) . . . . ?
C6A C7A C8A C26A 73.3(4) . . . . ?
C6B C5B C10B C1B 175.2(3) . . . . ?
C6B C5B C10B C9B 59.0(4) . . . . ?
C6B C5B C10B C25B -66.1(4) . . . . ?
C6B C7B C8B C9B -48.9(4) . . . . ?
C6B C7B C8B C14B -167.5(3) . . . . ?
C6B C7B C8B C26B 73.7(4) . . . . ?
C7A C8A C9A C10A 50.1(4) . . . . ?
C7A C8A C9A C11A -178.5(3) . . . . ?
C7A C8A C14A C13A -178.9(3) . . . . ?
C7A C8A C14A C15A -54.9(4) . . . . ?
C7A C8A C14A C27A 63.8(4) . . . . ?
C7B C8B C9B C10B 50.7(4) . . . . ?
C7B C8B C9B C11B -177.3(3) . . . . ?
C7B C8B C14B C13B 178.1(3) . . . . ?
C7B C8B C14B C15B -57.5(4) . . . . ?
C7B C8B C14B C27B 61.6(4) . . . . ?
C8A C9A C10A C1A -170.1(3) . . . . ?
C8A C9A C10A C5A -55.3(4) . . . . ?
C8A C9A C10A C25A 70.5(4) . . . . ?
C8A C9A C11A C12A 25.9(5) . . . . ?
C8A C14A C15A C16A -155.3(3) . . . . ?
C8B C9B C10B C1B -171.6(3) . . . . ?
C8B C9B C10B C5B -55.9(4) . . . . ?
C8B C9B C10B C25B 68.8(4) . . . . ?
C8B C9B C11B C12B 29.8(5) . . . . ?
C8B C14B C15B C16B -152.5(3) . . . . ?
C9A C8A C14A C13A 61.7(3) . . . . ?
C9A C8A C14A C15A -174.4(3) . . . . ?
C9A C8A C14A C27A -55.6(4) . . . . ?
C9A C11A C12A C13A 3.3(6) . . . . ?
C9B C8B C14B C13B 59.3(3) . . . . ?
C9B C8B C14B C15B -176.3(3) . . . . ?
C9B C8B C14B C27B -57.2(4) . . . . ?
C9B C11B C12B C13B -3.5(7) . . . . ?
C10A C1A C2A C3A -55.4(5) . . . . ?
C10A C5A C6A C7A -60.5(4) . . . . ?
C10A C9A C11A C12A 159.0(3) . . . . ?
C10B C1B C2B C3B -55.9(5) . . . . ?
C10B C5B C6B C7B -61.6(4) . . . . ?
C10B C9B C11B C12B 163.2(3) . . . . ?
C11A C9A C10A C1A 59.6(4) . . . . ?
C11A C9A C10A C5A 174.4(3) . . . . ?
C11A C9A C10A C25A -59.8(4) . . . . ?
C11A C12A C13A C14A 1.9(6) . . . . ?
C11A C12A C13A C18A 178.1(4) . . . . ?
C11B C9B C10B C1B 57.1(4) . . . . ?
C11B C9B C10B C5B 172.8(3) . . . . ?
C11B C9B C10B C25B -62.4(4) . . . . ?
C11B C12B C13B C14B 7.1(6) . . . . ?
C11B C12B C13B C18B -176.5(4) . . . . ?
C12A C13A C14A C8A -34.3(4) . . . . ?
C12A C13A C14A C15A -156.4(4) . . . . ?
C12A C13A C14A C27A 86.7(4) . . . . ?
C12A C13A C18A C17A 147.1(4) . . . . ?
C12A C13A C18A C19A -88.0(5) . . . . ?
C12B C13B C14B C8B -34.9(4) . . . . ?
C12B C13B C14B C15B -157.6(4) . . . . ?
C12B C13B C14B C27B 86.2(4) . . . . ?
C12B C13B C18B C17B 145.6(4) . . . . ?
C12B C13B C18B C19B -86.7(4) . . . . ?
C13A C14A C15A C16A -34.7(5) . . . . ?
C13A C18A C19A C20A 179.1(4) . . . . ?
C13B C14B C15B C16B -31.3(4) . . . . ?
C13B C18B C19B C20B 176.5(3) . . . . ?
C14A C8A C9A C10A 170.6(3) . . . . ?
C14A C8A C9A C11A -58.0(4) . . . . ?
C14A C13A C18A C17A -36.8(4) . . . . ?
C14A C13A C18A C19A 88.1(4) . . . . ?
C14A C15A C16A C17A 53.0(4) . . . . ?
C14B C8B C9B C10B 170.0(3) . . . . ?
C14B C8B C9B C11B -58.1(4) . . . . ?
C14B C13B C18B C17B -38.1(4) . . . . ?
C14B C13B C18B C19B 89.7(4) . . . . ?
C14B C15B C16B C17B 50.5(4) . . . . ?
C15A C16A C17A C18A -60.4(4) . . . . ?
C15A C16A C17A C22A 177.2(3) . . . . ?
C15A C16A C17A C28A 62.1(4) . . . . ?
C15B C16B C17B C18B -60.5(4) . . . . ?
C15B C16B C17B C22B 176.9(3) . . . . ?
C15B C16B C17B C28B 60.9(4) . . . . ?
C16A C17A C18A C13A 51.2(4) . . . . ?
C16A C17A C18A C19A -72.9(4) . . . . ?
C16A C17A C22A C21A 70.7(5) . . . . ?
C16A C17A C28A O2A -161.3(4) . . . . ?
C16A C17A C28A O3A 20.4(4) . . . . ?
C16B C17B C18B C13B 52.9(4) . . . . ?
C16B C17B C18B C19B -74.9(4) . . . . ?
C16B C17B C22B C21B 73.8(4) . . . . ?
C16B C17B C28B O2B -164.8(3) . . . . ?
C16B C17B C28B O3B 19.8(5) . . . . ?
C17A C18A C19A C20A -55.3(5) . . . . ?
C17B C18B C19B C20B -55.6(4) . . . . ?
C18A C13A C14A C8A 149.6(3) . . . . ?
C18A C13A C14A C15A 27.5(5) . . . . ?
C18A C13A C14A C27A -89.4(4) . . . . ?
C18A C17A C22A C21A -51.3(5) . . . . ?
C18A C17A C28A O2A -39.1(5) . . . . ?
C18A C17A C28A O3A 142.7(3) . . . . ?
C18A C19A C20A C21A 56.0(6) . . . . ?
C18A C19A C20A C29A -67.6(6) . . . . ?
C18A C19A C20A C30A 173.7(5) . . . . ?
C18B C13B C14B C8B 148.8(3) . . . . ?
C18B C13B C14B C15B 26.1(5) . . . . ?
C18B C13B C14B C27B -90.1(4) . . . . ?
C18B C17B C22B C21B -47.7(4) . . . . ?
C18B C17B C28B O2B -43.7(4) . . . . ?
C18B C17B C28B O3B 140.9(4) . . . . ?
C18B C19B C20B C21B 58.4(4) . . . . ?
C18B C19B C20B C29B -63.8(5) . . . . ?
C18B C19B C20B C30B 177.0(4) . . . . ?
C19A C20A C21A C22A -55.1(6) . . . . ?
C19B C20B C21B C22B -56.8(4) . . . . ?
C20A C21A C22A C17A 55.1(6) . . . . ?
C20B C21B C22B C17B 53.8(5) . . . . ?
C22A C17A C18A C13A 174.1(3) . . . . ?
C22A C17A C18A C19A 50.0(4) . . . . ?
C22A C17A C28A O2A 78.9(4) . . . . ?
C22A C17A C28A O3A -99.3(4) . . . . ?
C22B C17B C18B C13B 175.4(3) . . . . ?
C22B C17B C18B C19B 47.6(4) . . . . ?
C22B C17B C28B O2B 75.3(4) . . . . ?
C22B C17B C28B O3B -100.1(4) . . . . ?
C23A C4A C5A C6A 61.3(5) . . . . ?
C23A C4A C5A C10A -69.5(4) . . . . ?
C23B C4B C5B C6B 59.7(4) . . . . ?
C23B C4B C5B C10B -71.5(5) . . . . ?
C24A C4A C5A C6A -59.3(4) . . . . ?
C24A C4A C5A C10A 170.0(3) . . . . ?
C24B C4B C5B C6B -60.0(4) . . . . ?
C24B C4B C5B C10B 168.8(3) . . . . ?
C26A C8A C9A C10A -69.5(4) . . . . ?
C26A C8A C9A C11A 61.9(4) . . . . ?
C26A C8A C14A C13A -60.0(4) . . . . ?
C26A C8A C14A C15A 63.9(4) . . . . ?
C26A C8A C14A C27A -177.4(3) . . . . ?
C26B C8B C9B C10B -70.1(4) . . . . ?
C26B C8B C9B C11B 61.9(4) . . . . ?
C26B C8B C14B C13B -62.7(4) . . . . ?
C26B C8B C14B C15B 61.7(4) . . . . ?
C26B C8B C14B C27B -179.2(3) . . . . ?
C27A C14A C15A C16A 82.4(4) . . . . ?
C27B C14B C15B C16B 84.5(4) . . . . ?
C28A C17A C18A C13A -72.1(4) . . . . ?
C28A C17A C18A C19A 163.8(3) . . . . ?
C28A C17A C22A C21A -169.4(4) . . . . ?
C28B C17B C18B C13B -69.9(4) . . . . ?
C28B C17B C18B C19B 162.2(3) . . . . ?
C28B C17B C22B C21B -165.6(4) . . . . ?
C29A C20A C21A C22A 68.3(5) . . . . ?
C29B C20B C21B C22B 64.6(5) . . . . ?
C30A C20A C21A C22A -172.0(5) . . . . ?
C30B C20B C21B C22B -175.2(4) . . . . ?
C31 N1 C34 C33 58.8(5) . . . . ?
C32 N2 C33 C34 56.7(5) . . . . ?
C33 N2 C32 C31 -57.3(5) . . . . ?
C34 N1 C31 C32 -58.9(5) . . . . ?
