#------------------------------------------------------------------------------
#$Date: 2021-01-07 09:05:40 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260810 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/77/7157772.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_7157772
loop_
_publ_author_name
'Li, Chen-Yi'
'Xiang, Min'
'Song, Xiang-Jia'
'Zou, Ying'
'Huang, Zhi-Cheng'
'Li, Xia'
'Tian, Fang'
'Wang, Li-Xin'
_publ_section_title
;
 A base-catalyzed domino reaction between isoindigos and α-alkylidene
 succinimides-convenient preparation of highly steric bispirooxindoles.
;
_journal_issue                   46
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              9511
_journal_page_last               9515
_journal_paper_doi               10.1039/d0ob01858a
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C43 H39 N3 O8'
_chemical_formula_sum            'C43 H39 N3 O8'
_chemical_formula_weight         725.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-26 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 134.872(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.0905(9)
_cell_length_b                   12.16370(11)
_cell_length_c                   21.1598(5)
_cell_measurement_reflns_used    12436
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8230
_cell_measurement_theta_min      3.9140
_cell_volume                     7495.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00  -54.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000    0.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -53.00   15.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000    0.0000 -180.0000 136

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   35.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000   30.0000 96

#__ type_ start__ end____ width___ exp.time_
  4 omega   75.00  101.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega   26.00   52.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  6 omega  -26.00   65.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -77.0000 -120.0000 182

#__ type_ start__ end____ width___ exp.time_
  7 omega   12.00   52.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  -30.0000 80

#__ type_ start__ end____ width___ exp.time_
  8 omega   -3.00   28.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 62

#__ type_ start__ end____ width___ exp.time_
  9 omega   75.00  100.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   75.00  101.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -180.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   -4.00   22.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega  -30.00   16.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega   72.00   98.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 14 omega   67.00   93.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000   30.0000 52

#__ type_ start__ end____ width___ exp.time_
 15 omega   71.00  110.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 78

#__ type_ start__ end____ width___ exp.time_
 16 omega  -32.00    5.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -57.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
 17 omega   25.00   60.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -135.0000  -82.0000 70

#__ type_ start__ end____ width___ exp.time_
 18 omega   63.00  102.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   75.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 20 omega   12.00   40.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
 21 omega   29.00   57.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000 -180.0000 56

#__ type_ start__ end____ width___ exp.time_
 22 omega   14.00  105.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000  120.0000 182

#__ type_ start__ end____ width___ exp.time_
 23 omega   67.00   93.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734 -135.0000  -82.0000 52

#__ type_ start__ end____ width___ exp.time_
 24 omega   60.00  104.00   0.5000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 25 omega   68.00  113.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 26 omega   60.00  152.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -150.0000 184

#__ type_ start__ end____ width___ exp.time_
 27 omega   37.00   71.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 68

#__ type_ start__ end____ width___ exp.time_
 28 omega   48.00  106.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -150.0000 116

#__ type_ start__ end____ width___ exp.time_
 29 omega  135.00  167.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -90.0000 64

#__ type_ start__ end____ width___ exp.time_
 30 omega   38.00   91.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 106

#__ type_ start__ end____ width___ exp.time_
 31 omega   38.00   79.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 32 omega   40.00   82.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 84

#__ type_ start__ end____ width___ exp.time_
 33 omega   91.00  117.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 34 omega   64.00   97.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
 35 omega   57.00   98.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   30.0000 82

#__ type_ start__ end____ width___ exp.time_
 36 omega   38.00  109.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 142

#__ type_ start__ end____ width___ exp.time_
 37 omega   47.00   73.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 38 omega   50.00   76.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 39 omega   62.00  106.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
 40 omega   44.00   70.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 41 omega   40.00  127.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 174

#__ type_ start__ end____ width___ exp.time_
 42 omega   65.00  177.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000  -90.0000 224

#__ type_ start__ end____ width___ exp.time_
 43 omega  118.00  144.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 44 omega   52.00  110.00   0.5000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0044512500
_diffrn_orient_matrix_UB_12      0.0942292500
_diffrn_orient_matrix_UB_13      -0.0421760000
_diffrn_orient_matrix_UB_21      -0.0242678500
_diffrn_orient_matrix_UB_22      0.0784867500
_diffrn_orient_matrix_UB_23      0.0131446000
_diffrn_orient_matrix_UB_31      0.0467816000
_diffrn_orient_matrix_UB_32      0.0316971000
_diffrn_orient_matrix_UB_33      0.0927260000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28879
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.072
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         3.938
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0681P)²+3.5524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1307
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5785
_reflns_number_total             6699
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob01858a2.cif
_cod_data_source_block           201907191
_cod_depositor_comments          'Adding full bibliography for 7157772.cif.'
_cod_original_cell_volume        7495.0(4)
_cod_database_code               7157772
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C21H22N3O3
_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   0.931
_shelx_estimated_absorpt_t_min   0.892
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C35(H35), C36(H36),
  C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.67232(7) -0.05948(14) 0.80775(12) 0.0507(4) Uani 1 1 d . . . . .
C2 C 0.67824(6) 0.04600(13) 0.85283(10) 0.0435(4) Uani 1 1 d . . . . .
H2 H 0.7025 0.0378 0.9178 0.052 Uiso 1 1 calc R . . . .
C3 C 0.69169(5) 0.13263(12) 0.82221(9) 0.0400(3) Uani 1 1 d . . . . .
H3 H 0.7219 0.1634 0.8737 0.048 Uiso 1 1 calc R . . . .
C4 C 0.69345(5) 0.07190(14) 0.76213(10) 0.0432(3) Uani 1 1 d . . . . .
C5 C 0.67782(6) -0.11835(13) 0.70282(11) 0.0457(4) Uani 1 1 d . . . . .
C6 C 0.63568(7) -0.16389(17) 0.63525(13) 0.0611(5) Uani 1 1 d . . . . .
H6 H 0.6110 -0.1440 0.6268 0.073 Uiso 1 1 calc R . . . .
C7 C 0.62986(10) -0.2396(2) 0.57943(16) 0.0829(7) Uani 1 1 d . . . . .
H7 H 0.6012 -0.2714 0.5339 0.099 Uiso 1 1 calc R . . . .
C8 C 0.66482(12) -0.26821(19) 0.58963(19) 0.0871(8) Uani 1 1 d . . . . .
H8 H 0.6602 -0.3187 0.5510 0.105 Uiso 1 1 calc R . . . .
C9 C 0.70707(11) -0.2231(2) 0.6567(2) 0.0888(8) Uani 1 1 d . . . . .
H9 H 0.7314 -0.2434 0.6639 0.107 Uiso 1 1 calc R . . . .
C10 C 0.71421(8) -0.1468(2) 0.71457(15) 0.0702(6) Uani 1 1 d . . . . .
H10 H 0.7430 -0.1157 0.7603 0.084 Uiso 1 1 calc R . . . .
C11 C 0.63311(5) 0.08407(13) 0.82233(10) 0.0416(3) Uani 1 1 d . . . . .
H11 H 0.6080 0.0551 0.7620 0.050 Uiso 1 1 calc R . . . .
C12 C 0.62359(6) 0.04749(13) 0.87673(11) 0.0465(4) Uani 1 1 d . . . . .
C13 C 0.57833(8) 0.03654(19) 0.83391(16) 0.0707(6) Uani 1 1 d . . . . .
H13 H 0.5548 0.0512 0.7732 0.085 Uiso 1 1 calc R . . . .
C14 C 0.56766(10) 0.0041(2) 0.8802(2) 0.0892(8) Uani 1 1 d . . . . .
H14 H 0.5371 -0.0017 0.8505 0.107 Uiso 1 1 calc R . . . .
C15 C 0.60178(10) -0.01941(19) 0.96941(19) 0.0800(7) Uani 1 1 d . . . . .
H15 H 0.5945 -0.0416 1.0003 0.096 Uiso 1 1 calc R . . . .
C16 C 0.64635(9) -0.01000(17) 1.01223(14) 0.0704(6) Uani 1 1 d . . . . .
H16 H 0.6697 -0.0267 1.0726 0.084 Uiso 1 1 calc R . . . .
C17 C 0.65746(7) 0.02435(15) 0.96672(12) 0.0565(4) Uani 1 1 d . . . . .
H17 H 0.6881 0.0318 0.9973 0.068 Uiso 1 1 calc R . . . .
C18 C 0.61546(5) 0.20308(14) 0.67208(10) 0.0426(3) Uani 1 1 d . . . . .
C19 C 0.65474(5) 0.22409(12) 0.77318(9) 0.0388(3) Uani 1 1 d . . . . .
C20 C 0.66869(5) 0.33991(13) 0.77650(10) 0.0430(3) Uani 1 1 d . . . . .
C21 C 0.63671(6) 0.38595(15) 0.69144(11) 0.0501(4) Uani 1 1 d . . . . .
C22 C 0.63988(8) 0.49403(17) 0.67692(14) 0.0722(6) Uani 1 1 d . . . . .
H22 H 0.6183 0.5250 0.6203 0.087 Uiso 1 1 calc R . . . .
C23 C 0.67649(9) 0.55482(18) 0.74998(16) 0.0819(7) Uani 1 1 d . . . . .
H23 H 0.6792 0.6282 0.7421 0.098 Uiso 1 1 calc R . . . .
C24 C 0.70897(7) 0.50950(17) 0.83408(14) 0.0681(5) Uani 1 1 d . . . . .
H24 H 0.7334 0.5522 0.8817 0.082 Uiso 1 1 calc R . . . .
C25 C 0.70542(6) 0.40111(15) 0.84794(11) 0.0515(4) Uani 1 1 d . . . . .
H25 H 0.7274 0.3700 0.9044 0.062 Uiso 1 1 calc R . . . .
C26 C 0.56418(6) 0.32634(17) 0.53802(12) 0.0588(5) Uani 1 1 d . . . . .
C27 C 0.49189(7) 0.2426(2) 0.40579(13) 0.0737(6) Uani 1 1 d . . . . .
C28 C 0.47423(9) 0.1281(3) 0.39521(18) 0.1021(9) Uani 1 1 d . . . . .
H28A H 0.4961 0.0749 0.4105 0.153 Uiso 1 1 calc GR . . . .
H28B H 0.4455 0.1172 0.3345 0.153 Uiso 1 1 calc GR . . . .
H28C H 0.4699 0.1195 0.4339 0.153 Uiso 1 1 calc GR . . . .
C29 C 0.50112(9) 0.2588(3) 0.34820(15) 0.0925(8) Uani 1 1 d . . . . .
H29A H 0.5117 0.3324 0.3555 0.139 Uiso 1 1 calc GR . . . .
H29B H 0.4733 0.2465 0.2868 0.139 Uiso 1 1 calc GR . . . .
H29C H 0.5241 0.2075 0.3661 0.139 Uiso 1 1 calc GR . . . .
C30 C 0.46096(9) 0.3306(3) 0.39047(17) 0.0962(9) Uani 1 1 d . . . . .
H30A H 0.4578 0.3197 0.4308 0.144 Uiso 1 1 calc GR . . . .
H30B H 0.4313 0.3263 0.3302 0.144 Uiso 1 1 calc GR . . . .
H30C H 0.4741 0.4016 0.4006 0.144 Uiso 1 1 calc GR . . . .
C31 C 0.66587(5) 0.26990(12) 0.90326(9) 0.0381(3) Uani 1 1 d . . . . .
C32 C 0.63340(5) 0.21043(12) 0.81297(9) 0.0391(3) Uani 1 1 d . . . . .
C33 C 0.58912(5) 0.27171(13) 0.76156(10) 0.0431(3) Uani 1 1 d . . . . .
C34 C 0.59659(5) 0.36513(14) 0.80811(10) 0.0450(4) Uani 1 1 d . . . . .
C35 C 0.56112(7) 0.43585(18) 0.77424(15) 0.0678(5) Uani 1 1 d . . . . .
H35 H 0.5661 0.4980 0.8057 0.081 Uiso 1 1 calc R . . . .
C36 C 0.51783(7) 0.4110(2) 0.69173(16) 0.0804(7) Uani 1 1 d . . . . .
H36 H 0.4935 0.4582 0.6671 0.096 Uiso 1 1 calc R . . . .
C37 C 0.50999(6) 0.3184(2) 0.64540(14) 0.0754(6) Uani 1 1 d . . . . .
H37 H 0.4805 0.3033 0.5904 0.090 Uiso 1 1 calc R . . . .
C38 C 0.54555(6) 0.24757(17) 0.67998(12) 0.0571(4) Uani 1 1 d . . . . .
H38 H 0.5403 0.1846 0.6489 0.069 Uiso 1 1 calc R . . . .
C39 C 0.66838(6) 0.45553(13) 0.95319(10) 0.0443(4) Uani 1 1 d . . . . .
C40 C 0.65849(7) 0.65025(15) 0.96642(13) 0.0627(5) Uani 1 1 d . . . . .
C41 C 0.70218(9) 0.6882(2) 0.9961(2) 0.0967(9) Uani 1 1 d . . . . .
H41A H 0.7269 0.6406 1.0424 0.145 Uiso 1 1 calc GR . . . .
H41B H 0.7088 0.7620 1.0185 0.145 Uiso 1 1 calc GR . . . .
H41C H 0.6989 0.6865 0.9465 0.145 Uiso 1 1 calc GR . . . .
C42 C 0.66243(12) 0.6345(3) 1.04206(19) 0.1006(9) Uani 1 1 d . . . . .
H42A H 0.6338 0.6076 1.0192 0.151 Uiso 1 1 calc GR . . . .
H42B H 0.6697 0.7034 1.0717 0.151 Uiso 1 1 calc GR . . . .
H42C H 0.6863 0.5822 1.0836 0.151 Uiso 1 1 calc GR . . . .
C43 C 0.61916(9) 0.72615(19) 0.89523(17) 0.0898(8) Uani 1 1 d . . . . .
H43A H 0.6154 0.7270 0.8450 0.135 Uiso 1 1 calc GR . . . .
H43B H 0.6258 0.7991 0.9190 0.135 Uiso 1 1 calc GR . . . .
H43C H 0.5914 0.7003 0.8767 0.135 Uiso 1 1 calc GR . . . .
N1 N 0.68372(5) -0.03882(11) 0.76039(9) 0.0450(3) Uani 1 1 d . . . . .
N2 N 0.60369(5) 0.30445(12) 0.62885(9) 0.0494(3) Uani 1 1 d . . . . .
N3 N 0.64364(4) 0.36692(11) 0.89294(8) 0.0421(3) Uani 1 1 d . . . . .
O1 O 0.65936(7) -0.14676(11) 0.80944(12) 0.0800(5) Uani 1 1 d . . . . .
O2 O 0.70047(5) 0.11049(11) 0.72049(9) 0.0584(3) Uani 1 1 d . . . . .
O3 O 0.59825(4) 0.11491(10) 0.63810(7) 0.0527(3) Uani 1 1 d . . . . .
O4 O 0.55905(6) 0.41172(15) 0.50414(10) 0.0877(5) Uani 1 1 d . . . . .
O5 O 0.53612(5) 0.24219(13) 0.50107(8) 0.0680(4) Uani 1 1 d . . . . .
O6 O 0.70372(4) 0.24109(9) 0.96978(7) 0.0475(3) Uani 1 1 d . . . . .
O7 O 0.70658(4) 0.44724(11) 1.02459(9) 0.0662(4) Uani 1 1 d . . . . .
O8 O 0.64278(4) 0.54458(10) 0.91687(8) 0.0572(3) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
N1 C1 C2 108.29(14) . . ?
O1 C1 C2 127.52(16) . . ?
O1 C1 N1 124.17(16) . . ?
C1 C2 H2 110.5 . . ?
C1 C2 C3 105.22(13) . . ?
C1 C2 C11 112.31(14) . . ?
C3 C2 H2 110.5 . . ?
C3 C2 C11 107.62(12) . . ?
C11 C2 H2 110.5 . . ?
C2 C3 H3 110.2 . . ?
C2 C3 C19 107.59(12) . . ?
C4 C3 C2 105.35(13) . . ?
C4 C3 H3 110.2 . . ?
C4 C3 C19 113.12(12) . . ?
C19 C3 H3 110.2 . . ?
N1 C4 C3 108.04(13) . . ?
O2 C4 C3 127.16(15) . . ?
O2 C4 N1 124.76(15) . . ?
C6 C5 C10 120.14(18) . . ?
C6 C5 N1 119.53(16) . . ?
C10 C5 N1 120.32(17) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 118.7(2) . . ?
C5 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C2 C11 H11 106.6 . . ?
C2 C11 C32 103.63(12) . . ?
C12 C11 C2 118.08(13) . . ?
C12 C11 H11 106.6 . . ?
C12 C11 C32 114.57(13) . . ?
C32 C11 H11 106.6 . . ?
C13 C12 C11 118.47(16) . . ?
C17 C12 C11 123.85(16) . . ?
C17 C12 C13 117.68(17) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(2) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.9(2) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N2 C18 C19 107.53(13) . . ?
O3 C18 C19 125.13(14) . . ?
O3 C18 N2 127.34(14) . . ?
C3 C19 C32 102.46(11) . . ?
C18 C19 C3 112.50(12) . . ?
C18 C19 C32 106.72(12) . . ?
C20 C19 C3 118.74(13) . . ?
C20 C19 C18 102.22(12) . . ?
C20 C19 C32 113.95(13) . . ?
C21 C20 C19 109.58(14) . . ?
C25 C20 C19 130.08(14) . . ?
C25 C20 C21 120.31(16) . . ?
C20 C21 N2 109.37(14) . . ?
C22 C21 C20 121.35(17) . . ?
C22 C21 N2 129.27(16) . . ?
C21 C22 H22 121.3 . . ?
C21 C22 C23 117.39(18) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.82(19) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.33(19) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 118.75(17) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
O4 C26 N2 121.84(19) . . ?
O4 C26 O5 127.84(17) . . ?
O5 C26 N2 110.32(16) . . ?
C28 C27 C29 111.4(2) . . ?
C30 C27 C28 112.2(2) . . ?
C30 C27 C29 112.6(2) . . ?
O5 C27 C28 101.41(18) . . ?
O5 C27 C29 109.27(19) . . ?
O5 C27 C30 109.45(19) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 107.58(12) . . ?
O6 C31 C32 126.34(14) . . ?
O6 C31 N3 126.05(14) . . ?
C11 C32 C19 103.12(12) . . ?
C31 C32 C11 112.73(12) . . ?
C31 C32 C19 106.79(12) . . ?
C33 C32 C11 118.02(13) . . ?
C33 C32 C19 113.69(12) . . ?
C33 C32 C31 102.27(12) . . ?
C34 C33 C32 110.09(13) . . ?
C38 C33 C32 129.71(16) . . ?
C38 C33 C34 120.20(16) . . ?
C33 C34 N3 109.14(13) . . ?
C35 C34 C33 121.18(16) . . ?
C35 C34 N3 129.55(16) . . ?
C34 C35 H35 121.1 . . ?
C34 C35 C36 117.71(19) . . ?
C36 C35 H35 121.1 . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.58(19) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.40(18) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.5 . . ?
C37 C38 C33 118.93(19) . . ?
C37 C38 H38 120.5 . . ?
O7 C39 N3 123.19(15) . . ?
O7 C39 O8 127.42(16) . . ?
O8 C39 N3 109.38(13) . . ?
C41 C40 C42 113.3(2) . . ?
C41 C40 C43 110.6(2) . . ?
C42 C40 C43 112.0(2) . . ?
O8 C40 C41 110.99(19) . . ?
O8 C40 C42 107.89(19) . . ?
O8 C40 C43 101.40(15) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C1 N1 C4 112.90(13) . . ?
C1 N1 C5 123.12(14) . . ?
C4 N1 C5 123.05(13) . . ?
C18 N2 C21 109.90(13) . . ?
C18 N2 C26 126.11(15) . . ?
C26 N2 C21 123.93(15) . . ?
C31 N3 C34 109.52(12) . . ?
C39 N3 C31 121.58(13) . . ?
C39 N3 C34 128.09(13) . . ?
C26 O5 C27 121.82(17) . . ?
C39 O8 C40 121.96(14) . . ?
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
C1 C2 1.513(2) . ?
C1 N1 1.396(2) . ?
C1 O1 1.200(2) . ?
C2 H2 0.9800 . ?
C2 C3 1.530(2) . ?
C2 C11 1.543(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.515(2) . ?
C3 C19 1.548(2) . ?
C4 N1 1.398(2) . ?
C4 O2 1.199(2) . ?
C5 C6 1.362(3) . ?
C5 C10 1.376(3) . ?
C5 N1 1.436(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.339(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.361(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.393(3) . ?
C10 H10 0.9300 . ?
C11 H11 0.9800 . ?
C11 C12 1.520(2) . ?
C11 C32 1.551(2) . ?
C12 C13 1.386(3) . ?
C12 C17 1.379(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.370(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.359(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.541(2) . ?
C18 N2 1.402(2) . ?
C18 O3 1.204(2) . ?
C19 C20 1.504(2) . ?
C19 C32 1.596(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.378(2) . ?
C21 C22 1.377(3) . ?
C21 N2 1.429(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9300 . ?
C26 N2 1.413(2) . ?
C26 O4 1.193(2) . ?
C26 O5 1.310(3) . ?
C27 C28 1.513(4) . ?
C27 C29 1.523(4) . ?
C27 C30 1.511(3) . ?
C27 O5 1.482(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.535(2) . ?
C31 N3 1.412(2) . ?
C31 O6 1.1975(18) . ?
C32 C33 1.502(2) . ?
C33 C34 1.389(2) . ?
C33 C38 1.382(2) . ?
C34 C35 1.380(2) . ?
C34 N3 1.436(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.375(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.380(3) . ?
C38 H38 0.9300 . ?
C39 N3 1.411(2) . ?
C39 O7 1.188(2) . ?
C39 O8 1.315(2) . ?
C40 C41 1.497(3) . ?
C40 C42 1.503(4) . ?
C40 C43 1.516(3) . ?
C40 O8 1.488(2) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.78(16) . . . . ?
C1 C2 C3 C19 120.17(14) . . . . ?
C1 C2 C11 C12 92.65(16) . . . . ?
C1 C2 C11 C32 -139.44(13) . . . . ?
C2 C1 N1 C4 -4.73(19) . . . . ?
C2 C1 N1 C5 -173.94(14) . . . . ?
C2 C3 C4 N1 -1.90(16) . . . . ?
C2 C3 C4 O2 176.01(16) . . . . ?
C2 C3 C19 C18 -91.33(15) . . . . ?
C2 C3 C19 C20 149.44(13) . . . . ?
C2 C3 C19 C32 22.91(14) . . . . ?
C2 C11 C12 C13 -151.69(17) . . . . ?
C2 C11 C12 C17 28.3(2) . . . . ?
C2 C11 C32 C19 37.88(13) . . . . ?
C2 C11 C32 C31 -76.91(15) . . . . ?
C2 C11 C32 C33 164.14(13) . . . . ?
C3 C2 C11 C12 -152.00(13) . . . . ?
C3 C2 C11 C32 -24.09(15) . . . . ?
C3 C4 N1 C1 4.20(18) . . . . ?
C3 C4 N1 C5 173.42(14) . . . . ?
C3 C19 C20 C21 134.43(15) . . . . ?
C3 C19 C20 C25 -47.4(2) . . . . ?
C3 C19 C32 C11 -37.49(14) . . . . ?
C3 C19 C32 C31 81.51(13) . . . . ?
C3 C19 C32 C33 -166.47(12) . . . . ?
C4 C3 C19 C18 24.61(18) . . . . ?
C4 C3 C19 C20 -94.62(16) . . . . ?
C4 C3 C19 C32 138.84(13) . . . . ?
C5 C6 C7 C8 -1.0(4) . . . . ?
C6 C5 C10 C9 -0.4(3) . . . . ?
C6 C5 N1 C1 55.7(2) . . . . ?
C6 C5 N1 C4 -112.5(2) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
C8 C9 C10 C5 0.2(4) . . . . ?
C10 C5 C6 C7 0.8(3) . . . . ?
C10 C5 N1 C1 -125.6(2) . . . . ?
C10 C5 N1 C4 66.2(2) . . . . ?
C11 C2 C3 C4 -120.73(13) . . . . ?
C11 C2 C3 C19 0.22(16) . . . . ?
C11 C12 C13 C14 -179.6(2) . . . . ?
C11 C12 C17 C16 -179.23(17) . . . . ?
C11 C32 C33 C34 134.08(14) . . . . ?
C11 C32 C33 C38 -46.1(2) . . . . ?
C12 C11 C32 C19 167.93(12) . . . . ?
C12 C11 C32 C31 53.14(18) . . . . ?
C12 C11 C32 C33 -65.81(18) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C13 C12 C17 C16 0.8(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 0.8(4) . . . . ?
C15 C16 C17 C12 -1.4(3) . . . . ?
C17 C12 C13 C14 0.4(3) . . . . ?
C18 C19 C20 C21 10.01(17) . . . . ?
C18 C19 C20 C25 -171.85(17) . . . . ?
C18 C19 C32 C11 80.91(14) . . . . ?
C18 C19 C32 C31 -160.09(12) . . . . ?
C18 C19 C32 C33 -48.07(17) . . . . ?
C19 C3 C4 N1 -119.16(14) . . . . ?
C19 C3 C4 O2 58.8(2) . . . . ?
C19 C18 N2 C21 9.68(18) . . . . ?
C19 C18 N2 C26 -167.52(16) . . . . ?
C19 C20 C21 C22 175.94(19) . . . . ?
C19 C20 C21 N2 -4.8(2) . . . . ?
C19 C20 C25 C24 -175.75(19) . . . . ?
C19 C32 C33 C34 -104.96(15) . . . . ?
C19 C32 C33 C38 74.9(2) . . . . ?
C20 C19 C32 C11 -167.05(12) . . . . ?
C20 C19 C32 C31 -48.05(16) . . . . ?
C20 C19 C32 C33 63.96(17) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C20 C21 N2 C18 -3.3(2) . . . . ?
C20 C21 N2 C26 174.01(16) . . . . ?
C21 C20 C25 C24 2.2(3) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C21 N2 C18 175.9(2) . . . . ?
C22 C21 N2 C26 -6.8(3) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C20 -0.6(3) . . . . ?
C25 C20 C21 C22 -2.4(3) . . . . ?
C25 C20 C21 N2 176.86(16) . . . . ?
C28 C27 O5 C26 177.1(2) . . . . ?
C29 C27 O5 C26 59.4(3) . . . . ?
C30 C27 O5 C26 -64.3(3) . . . . ?
C31 C32 C33 C34 9.77(17) . . . . ?
C31 C32 C33 C38 -170.39(18) . . . . ?
C32 C11 C12 C13 85.8(2) . . . . ?
C32 C11 C12 C17 -94.23(19) . . . . ?
C32 C19 C20 C21 -104.71(15) . . . . ?
C32 C19 C20 C25 73.4(2) . . . . ?
C32 C31 N3 C34 9.97(16) . . . . ?
C32 C31 N3 C39 -160.51(13) . . . . ?
C32 C33 C34 C35 179.52(18) . . . . ?
C32 C33 C34 N3 -4.30(18) . . . . ?
C32 C33 C38 C37 -178.99(19) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C33 C34 N3 C31 -3.75(18) . . . . ?
C33 C34 N3 C39 165.93(15) . . . . ?
C34 C33 C38 C37 0.8(3) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C35 C34 N3 C31 172.0(2) . . . . ?
C35 C34 N3 C39 -18.3(3) . . . . ?
C35 C36 C37 C38 -0.6(4) . . . . ?
C36 C37 C38 C33 -0.4(4) . . . . ?
C38 C33 C34 C35 -0.3(3) . . . . ?
C38 C33 C34 N3 175.84(15) . . . . ?
C41 C40 O8 C39 58.9(3) . . . . ?
C42 C40 O8 C39 -65.8(3) . . . . ?
C43 C40 O8 C39 176.4(2) . . . . ?
N1 C1 C2 C3 3.21(18) . . . . ?
N1 C1 C2 C11 120.01(15) . . . . ?
N1 C5 C6 C7 179.48(18) . . . . ?
N1 C5 C10 C9 -179.12(19) . . . . ?
N2 C18 C19 C3 -140.26(13) . . . . ?
N2 C18 C19 C20 -11.79(16) . . . . ?
N2 C18 C19 C32 108.13(14) . . . . ?
N2 C21 C22 C23 -178.2(2) . . . . ?
N2 C26 O5 C27 -179.80(18) . . . . ?
N3 C31 C32 C11 -139.55(13) . . . . ?
N3 C31 C32 C19 107.89(13) . . . . ?
N3 C31 C32 C33 -11.79(15) . . . . ?
N3 C34 C35 C36 -175.9(2) . . . . ?
N3 C39 O8 C40 176.38(16) . . . . ?
O1 C1 C2 C3 -175.5(2) . . . . ?
O1 C1 C2 C11 -58.7(3) . . . . ?
O1 C1 N1 C4 174.04(19) . . . . ?
O1 C1 N1 C5 4.8(3) . . . . ?
O2 C4 N1 C1 -173.78(16) . . . . ?
O2 C4 N1 C5 -4.6(3) . . . . ?
O3 C18 C19 C3 40.4(2) . . . . ?
O3 C18 C19 C20 168.91(16) . . . . ?
O3 C18 C19 C32 -71.2(2) . . . . ?
O3 C18 N2 C21 -171.04(17) . . . . ?
O3 C18 N2 C26 11.8(3) . . . . ?
O4 C26 N2 C18 -172.0(2) . . . . ?
O4 C26 N2 C21 11.1(3) . . . . ?
O4 C26 O5 C27 0.9(4) . . . . ?
O5 C26 N2 C18 8.6(3) . . . . ?
O5 C26 N2 C21 -168.19(17) . . . . ?
O6 C31 C32 C11 42.4(2) . . . . ?
O6 C31 C32 C19 -70.12(19) . . . . ?
O6 C31 C32 C33 170.20(15) . . . . ?
O6 C31 N3 C34 -172.01(15) . . . . ?
O6 C31 N3 C39 17.5(2) . . . . ?
O7 C39 N3 C31 -16.2(3) . . . . ?
O7 C39 N3 C34 175.25(17) . . . . ?
O7 C39 O8 C40 -4.5(3) . . . . ?
O8 C39 N3 C31 162.99(14) . . . . ?
O8 C39 N3 C34 -5.6(2) . . . . ?
