#------------------------------------------------------------------------------
#$Date: 2022-02-04 22:03:00 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/84/7158438.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_7158438
loop_
_publ_author_name
'Lv, Jie'
'Li, Zhi-Hong'
'Deng, An-Jun'
'Qin, Hai-Lin'
_publ_section_title
;
 A unified total synthesis of benzo[d][1,3]dioxole-type
 benzylisoquinoline alkaloids of aporphines, coptisines, and
 dibenzopyrrocolines.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              658
_journal_page_last               666
_journal_paper_doi               10.1039/d1ob02258j
_journal_volume                  20
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C37 H28 N2 O9'
_chemical_formula_sum            'C37 H28 N2 O9'
_chemical_formula_weight         644.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.8115(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.37408(12)
_cell_length_b                   26.0423(3)
_cell_length_c                   13.33213(18)
_cell_measurement_reflns_used    10525
_cell_measurement_temperature    112.65(10)
_cell_measurement_theta_max      71.0640
_cell_measurement_theta_min      3.7170
_cell_volume                     2897.23(7)
_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
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      112.65(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0971
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.9732
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   16.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000  -60.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega   58.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919 -178.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
  3 omega   40.00  107.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
  4 omega   66.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   64.00  110.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  8 omega   70.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
 10 omega   61.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
 11 omega   51.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 49

#__ type_ start__ end____ width___ exp.time_
 12 omega   54.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000   60.0000 137

#__ type_ start__ end____ width___ exp.time_
 14 omega  103.00  154.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   81.00  172.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   79.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega   55.00  101.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 18 omega   45.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   37.0000  -30.0000 27

#__ type_ start__ end____ width___ exp.time_
 19 omega   43.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 20 omega   35.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000 -180.0000 62

#__ type_ start__ end____ width___ exp.time_
 21 omega   50.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 22 omega   21.00   62.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   57.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 23 omega   11.00   48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919   77.0000   60.0000 37

#__ type_ start__ end____ width___ exp.time_
 24 omega   60.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  178.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 25 omega   74.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  178.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   77.00  131.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
 27 omega   57.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  178.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
 28 omega   43.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 52

#__ type_ start__ end____ width___ exp.time_
 29 omega  -21.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -57.0000    0.0000 75

#__ type_ start__ end____ width___ exp.time_
 30 omega  -29.00    9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7919  -77.0000  -60.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1708276000
_diffrn_orient_matrix_UB_12      0.0020724000
_diffrn_orient_matrix_UB_13      -0.0347336000
_diffrn_orient_matrix_UB_21      -0.0320148000
_diffrn_orient_matrix_UB_22      0.0547023000
_diffrn_orient_matrix_UB_23      -0.0406982000
_diffrn_orient_matrix_UB_31      0.0623201000
_diffrn_orient_matrix_UB_32      0.0223458000
_diffrn_orient_matrix_UB_33      0.1029222000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20464
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.164
_diffrn_reflns_theta_min         3.735
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95896
_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            colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       lump
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 4690 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         10928
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0392
_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)+(0.0510P)²+0.3623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                10486
_reflns_number_total             10928
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob02258j2.cif
_cod_data_source_block           exp_7093
_cod_depositor_comments
'Adding full bibliography for 7158438--7158439.cif.'
_cod_database_code               7158438
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelx_estimated_absorpt_t_max   0.746
_shelx_estimated_absorpt_t_min   0.712
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
O3 O 1.2262(3) 0.61191(9) 1.14472(17) 0.0268(5) Uani 1 1 d . . . . .
O9 O -0.1615(3) 0.34225(9) 0.63930(17) 0.0255(5) Uani 1 1 d . . . . .
O5 O 0.7796(3) 0.64142(9) 1.36361(16) 0.0262(5) Uani 1 1 d . . . . .
O8 O 0.0445(3) 0.28698(8) 0.61097(16) 0.0237(5) Uani 1 1 d . . . . .
O2 O 1.3443(3) 0.63020(10) 0.9987(2) 0.0343(6) Uani 1 1 d . . . . .
O4 O 0.9627(3) 0.64825(8) 1.24392(16) 0.0242(5) Uani 1 1 d . . . . .
O6 O 0.5477(3) 0.20938(11) 0.54043(19) 0.0361(6) Uani 1 1 d . . . . .
O7 O 0.3383(3) 0.26685(9) 0.54014(17) 0.0272(5) Uani 1 1 d . . . . .
O1 O 0.7116(2) 0.42212(8) 0.91402(16) 0.0213(4) Uani 1 1 d . . . . .
N1 N 0.6043(3) 0.46552(10) 1.04508(18) 0.0188(5) Uani 1 1 d . . . . .
C33 C 0.1009(4) 0.32458(11) 0.6777(2) 0.0187(6) Uani 1 1 d . . . . .
C17 C 0.6589(4) 0.55965(12) 1.3007(2) 0.0212(6) Uani 1 1 d . . . . .
H17 H 0.5905 0.5561 1.3517 0.025 Uiso 1 1 calc R U . . .
C28 C 0.6479(4) 0.22180(13) 0.7177(3) 0.0289(7) Uani 1 1 d . . . . .
H28 H 0.7301 0.1978 0.7174 0.035 Uiso 1 1 calc R U . . .
C26 C 0.5005(3) 0.28681(11) 0.8042(2) 0.0174(6) Uani 1 1 d . . . . .
C23 C 0.2713(4) 0.37090(11) 0.7969(2) 0.0170(6) Uani 1 1 d . . . . .
C1 C 0.5947(3) 0.43255(11) 0.9598(2) 0.0175(6) Uani 1 1 d . . . . .
C4 C 0.6596(4) 0.52358(12) 1.2221(2) 0.0190(6) Uani 1 1 d . . . . .
C32 C 0.2523(4) 0.32909(11) 0.7272(2) 0.0163(5) Uani 1 1 d . . . . .
C34 C -0.0237(3) 0.35753(12) 0.6959(2) 0.0193(6) Uani 1 1 d . . . . .
C24 C 0.4364(3) 0.37538(11) 0.8520(2) 0.0168(5) Uani 1 1 d . . . . .
H24 H 0.5115 0.3850 0.8026 0.020 Uiso 1 1 calc R U . . .
C13 C 0.9716(4) 0.57741(11) 1.0613(2) 0.0183(6) Uani 1 1 d . . . . .
N2 N 0.4460(3) 0.41473(10) 0.93107(18) 0.0186(5) Uani 1 1 d . . . . .
C35 C -0.0073(4) 0.39625(12) 0.7644(2) 0.0211(6) Uani 1 1 d . . . . .
H35 H -0.0935 0.4170 0.7777 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4849(4) 0.32198(11) 0.8928(2) 0.0186(6) Uani 1 1 d . . . . .
H25A H 0.5860 0.3240 0.9338 0.022 Uiso 1 1 calc R U . . .
H25B H 0.4041 0.3089 0.9343 0.022 Uiso 1 1 calc R U . . .
C14 C 0.8754(3) 0.57035(11) 1.1482(2) 0.0173(6) Uani 1 1 d . . . . .
C7 C 0.7408(4) 0.53564(11) 0.9616(2) 0.0195(6) Uani 1 1 d . . . . .
H7A H 0.7224 0.5171 0.8986 0.023 Uiso 1 1 calc R U . . .
H7B H 0.6536 0.5598 0.9666 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4167(4) 0.26476(12) 0.6348(2) 0.0201(6) Uani 1 1 d . . . . .
C16 C 0.7631(4) 0.60022(12) 1.2992(2) 0.0205(6) Uani 1 1 d . . . . .
C5 C 0.7611(3) 0.52987(11) 1.1462(2) 0.0161(5) Uani 1 1 d . . . . .
C29 C 0.5426(4) 0.23021(12) 0.6351(3) 0.0253(7) Uani 1 1 d . . . . .
C31 C 0.3878(3) 0.29329(11) 0.7190(2) 0.0172(6) Uani 1 1 d . . . . .
C27 C 0.6242(4) 0.25154(12) 0.8030(3) 0.0243(7) Uani 1 1 d . . . . .
H27 H 0.6938 0.2474 0.8606 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9707(4) 0.57494(13) 0.8781(2) 0.0253(7) Uani 1 1 d . . . . .
H9 H 0.9184 0.5665 0.8159 0.030 Uiso 1 1 calc R U . . .
C12 C 1.1239(4) 0.59805(12) 1.0629(2) 0.0226(6) Uani 1 1 d . . . . .
C15 C 0.8720(4) 0.60467(12) 1.2267(2) 0.0187(6) Uani 1 1 d . . . . .
C22 C 0.1457(4) 0.40367(11) 0.8145(2) 0.0189(6) Uani 1 1 d . . . . .
C10 C 1.1215(4) 0.59851(14) 0.8812(3) 0.0302(7) Uani 1 1 d . . . . .
H10 H 1.1689 0.6070 0.8228 0.036 Uiso 1 1 calc R U . . .
C18 C 1.3772(4) 0.61912(15) 1.1033(3) 0.0324(8) Uani 1 1 d . . . . .
H18A H 1.4354 0.6473 1.1368 0.039 Uiso 1 1 calc R U . . .
H18B H 1.4419 0.5883 1.1121 0.039 Uiso 1 1 calc R U . . .
C36 C 0.4019(4) 0.22512(14) 0.4861(2) 0.0278(7) Uani 1 1 d . . . . .
H36A H 0.3262 0.1968 0.4807 0.033 Uiso 1 1 calc R U . . .
H36B H 0.4221 0.2360 0.4187 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2987(4) 0.43094(12) 0.9738(2) 0.0216(6) Uani 1 1 d . . . . .
H20A H 0.3215 0.4598 1.0186 0.026 Uiso 1 1 calc R U . . .
H20B H 0.2583 0.4030 1.0127 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8976(4) 0.56383(11) 0.9647(2) 0.0192(6) Uani 1 1 d . . . . .
C19 C 0.8773(5) 0.67701(13) 1.3141(3) 0.0292(7) Uani 1 1 d . . . . .
H19A H 0.9521 0.6939 1.3629 0.035 Uiso 1 1 calc R U . . .
H19B H 0.8110 0.7030 1.2791 0.035 Uiso 1 1 calc R U . . .
C3 C 0.5440(4) 0.47886(13) 1.2193(2) 0.0245(6) Uani 1 1 d . . . . .
H3A H 0.4358 0.4912 1.2024 0.029 Uiso 1 1 calc R U . . .
H3B H 0.5477 0.4630 1.2852 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1725(4) 0.44624(12) 0.8906(2) 0.0238(6) Uani 1 1 d . . . . .
H21A H 0.0727 0.4539 0.9194 0.029 Uiso 1 1 calc R U . . .
H21B H 0.2070 0.4770 0.8574 0.029 Uiso 1 1 calc R U . . .
C37 C -0.1040(4) 0.30711(14) 0.5676(3) 0.0286(7) Uani 1 1 d . . . . .
H37A H -0.1807 0.2796 0.5535 0.034 Uiso 1 1 calc R U . . .
H37B H -0.0884 0.3248 0.5051 0.034 Uiso 1 1 calc R U . . .
C11 C 1.1953(4) 0.60836(12) 0.9748(3) 0.0258(7) Uani 1 1 d . . . . .
C6 C 0.7482(3) 0.49791(11) 1.0506(2) 0.0177(6) Uani 1 1 d . . . . .
H6 H 0.8435 0.4762 1.0491 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5863(4) 0.43920(12) 1.1419(2) 0.0221(6) Uani 1 1 d . . . . .
H2A H 0.6856 0.4221 1.1649 0.027 Uiso 1 1 calc R U . . .
H2B H 0.5023 0.4135 1.1333 0.027 Uiso 1 1 calc R U . . .
O10 O -0.0723(3) 0.41858(9) 0.38598(17) 0.0276(5) Uani 1 1 d . . . . .
O16 O -0.4426(3) 0.62684(9) 0.64688(18) 0.0288(5) Uani 1 1 d . . . . .
O13 O 0.5324(3) 0.26297(10) 0.10938(18) 0.0337(6) Uani 1 1 d . . . . .
O17 O -0.1477(3) 0.66593(9) 0.68567(17) 0.0284(5) Uani 1 1 d . . . . .
N3 N 0.2041(3) 0.40989(10) 0.38454(19) 0.0216(5) Uani 1 1 d . . . . .
O18 O 0.0617(3) 0.71065(10) 0.6246(2) 0.0381(6) Uani 1 1 d . . . . .
O12 O 0.2404(3) 0.22237(9) 0.05932(19) 0.0359(6) Uani 1 1 d . . . . .
C64 C -0.3563(4) 0.47192(12) 0.6581(2) 0.0224(6) Uani 1 1 d . . . . .
H64 H -0.3445 0.4364 0.6582 0.027 Uiso 1 1 calc R U . . .
C38 C 0.0624(4) 0.43638(12) 0.4043(2) 0.0209(6) Uani 1 1 d . . . . .
C51 C 0.3434(4) 0.31105(12) 0.2087(2) 0.0201(6) Uani 1 1 d . . . . .
O14 O 0.7601(3) 0.27946(13) 0.2151(2) 0.0430(7) Uani 1 1 d . . . . .
O15 O -0.6314(3) 0.57639(11) 0.7142(2) 0.0360(6) Uani 1 1 d . . . . .
C46 C -0.0263(4) 0.35429(13) 0.0507(2) 0.0238(6) Uani 1 1 d . . . . .
H46 H -0.0949 0.3824 0.0487 0.029 Uiso 1 1 calc R U . . .
C52 C 0.4909(4) 0.29029(13) 0.1918(2) 0.0251(7) Uani 1 1 d . . . . .
C66 C -0.5053(4) 0.54617(14) 0.6900(2) 0.0258(7) Uani 1 1 d . . . . .
C68 C -0.2503(4) 0.55662(12) 0.6196(2) 0.0188(6) Uani 1 1 d . . . . .
C42 C 0.3391(4) 0.34228(11) 0.2960(2) 0.0193(6) Uani 1 1 d . . . . .
N4 N 0.0897(3) 0.48369(10) 0.44540(19) 0.0210(5) Uani 1 1 d . . . . .
C44 C 0.1167(4) 0.39165(12) 0.2081(2) 0.0194(6) Uani 1 1 d . . . . .
H44A H 0.0153 0.4087 0.2154 0.023 Uiso 1 1 calc R U . . .
H44B H 0.1918 0.4171 0.1872 0.023 Uiso 1 1 calc R U . . .
C62 C -0.0902(4) 0.47922(11) 0.5824(2) 0.0197(6) Uani 1 1 d . . . . .
H62A H -0.1099 0.4434 0.5656 0.024 Uiso 1 1 calc R U . . .
H62B H -0.0014 0.4809 0.6340 0.024 Uiso 1 1 calc R U . . .
C45 C 0.0937(4) 0.35029(12) 0.1290(2) 0.0188(6) Uani 1 1 d . . . . .
C41 C 0.4766(4) 0.35104(12) 0.3599(2) 0.0245(6) Uani 1 1 d . . . . .
C49 C 0.1695(4) 0.26986(12) 0.0640(2) 0.0242(6) Uani 1 1 d . . . . .
C57 C 0.2448(4) 0.50966(12) 0.4489(2) 0.0234(6) Uani 1 1 d . . . . .
H57A H 0.3146 0.4919 0.4059 0.028 Uiso 1 1 calc R U . . .
H57B H 0.2950 0.5092 0.5171 0.028 Uiso 1 1 calc R U . . .
O11 O 0.0473(4) 0.23172(10) -0.0736(2) 0.0415(7) Uani 1 1 d . . . . .
C61 C -0.0472(3) 0.50855(11) 0.4886(2) 0.0187(6) Uani 1 1 d . . . . .
H61 H -0.1396 0.5074 0.4385 0.022 Uiso 1 1 calc R U . . .
C70 C -0.0778(4) 0.63656(12) 0.6155(2) 0.0220(6) Uani 1 1 d . . . . .
C43 C 0.1808(4) 0.36856(11) 0.3098(2) 0.0203(6) Uani 1 1 d . . . . .
H43 H 0.1040 0.3434 0.3320 0.024 Uiso 1 1 calc R U . . .
C69 C -0.1175(4) 0.58693(12) 0.5846(2) 0.0189(6) Uani 1 1 d . . . . .
C53 C 0.6280(4) 0.30039(14) 0.2549(2) 0.0289(7) Uani 1 1 d . . . . .
C50 C 0.2021(4) 0.30825(12) 0.1352(2) 0.0194(6) Uani 1 1 d . . . . .
C63 C -0.2376(4) 0.50240(12) 0.6219(2) 0.0198(6) Uani 1 1 d . . . . .
C59 C 0.1116(4) 0.59173(12) 0.4812(2) 0.0221(6) Uani 1 1 d . . . . .
C67 C -0.3898(4) 0.57671(12) 0.6521(2) 0.0224(6) Uani 1 1 d . . . . .
C74 C 0.1436(4) 0.64240(13) 0.5125(2) 0.0263(7) Uani 1 1 d . . . . .
H74 H 0.2267 0.6612 0.4883 0.032 Uiso 1 1 calc R U . . .
C60 C -0.0144(4) 0.56412(12) 0.5168(2) 0.0190(6) Uani 1 1 d . . . . .
C65 C -0.4933(4) 0.49355(14) 0.6943(2) 0.0271(7) Uani 1 1 d . . . . .
H65 H -0.5719 0.4734 0.7200 0.033 Uiso 1 1 calc R U . . .
C55 C 0.1826(6) 0.20308(16) -0.0357(3) 0.0487(11) Uani 1 1 d . . . . .
H55A H 0.1535 0.1672 -0.0296 0.058 Uiso 1 1 calc R U . . .
H55B H 0.2659 0.2054 -0.0819 0.058 Uiso 1 1 calc R U . . .
C48 C 0.0511(4) 0.27492(14) -0.0144(2) 0.0280(7) Uani 1 1 d . . . . .
C58 C 0.2202(4) 0.56489(13) 0.4133(3) 0.0270(7) Uani 1 1 d . . . . .
H58A H 0.3226 0.5825 0.4154 0.032 Uiso 1 1 calc R U . . .
H58B H 0.1725 0.5654 0.3445 0.032 Uiso 1 1 calc R U . . .
C56 C 0.6947(4) 0.24890(14) 0.1327(3) 0.0324(8) Uani 1 1 d . . . . .
H56A H 0.7550 0.2544 0.0746 0.039 Uiso 1 1 calc R U . . .
H56B H 0.7016 0.2128 0.1505 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2987(4) 0.39218(13) 0.4771(2) 0.0272(7) Uani 1 1 d . . . . .
H39A H 0.2534 0.3606 0.5009 0.033 Uiso 1 1 calc R U . . .
H39B H 0.2955 0.4179 0.5295 0.033 Uiso 1 1 calc R U . . .
C71 C 0.0482(4) 0.66287(13) 0.5796(3) 0.0263(7) Uani 1 1 d . . . . .
C54 C 0.6252(4) 0.33059(14) 0.3389(3) 0.0305(7) Uani 1 1 d . . . . .
H54 H 0.7180 0.3373 0.3802 0.037 Uiso 1 1 calc R U . . .
C47 C -0.0466(4) 0.31702(14) -0.0253(2) 0.0280(7) Uani 1 1 d . . . . .
H47 H -0.1222 0.3207 -0.0801 0.034 Uiso 1 1 calc R U . . .
C72 C -0.5663(4) 0.62767(15) 0.7139(3) 0.0350(8) Uani 1 1 d . . . . .
H72A H -0.6488 0.6521 0.6910 0.042 Uiso 1 1 calc R U . . .
H72B H -0.5232 0.6373 0.7810 0.042 Uiso 1 1 calc R U . . .
C73 C -0.0521(5) 0.71066(15) 0.6977(3) 0.0386(9) Uani 1 1 d . . . . .
H73A H 0.0027 0.7114 0.7647 0.046 Uiso 1 1 calc R U . . .
H73B H -0.1194 0.7410 0.6895 0.046 Uiso 1 1 calc R U . . .
C40 C 0.4698(4) 0.38318(13) 0.4538(2) 0.0284(7) Uani 1 1 d . . . . .
H40A H 0.5275 0.3658 0.5102 0.034 Uiso 1 1 calc R U . . .
H40B H 0.5217 0.4159 0.4446 0.034 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
C12 O3 C18 103.8(3) . . ?
C34 O9 C37 103.7(2) . . ?
C16 O5 C19 104.4(2) . . ?
C33 O8 C37 103.9(2) . . ?
C11 O2 C18 103.8(3) . . ?
C15 O4 C19 104.0(2) . . ?
C29 O6 C36 105.1(2) . . ?
C30 O7 C36 105.2(2) . . ?
C1 N1 C6 112.2(2) . . ?
C1 N1 C2 114.5(2) . . ?
C6 N1 C2 111.4(2) . . ?
O8 C33 C32 128.2(3) . . ?
O8 C33 C34 109.3(3) . . ?
C32 C33 C34 122.4(3) . . ?
C4 C17 H17 121.2 . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C4 117.5(3) . . ?
C29 C28 H28 122.0 . . ?
C29 C28 C27 116.0(3) . . ?
C27 C28 H28 122.0 . . ?
C31 C26 C25 117.2(2) . . ?
C27 C26 C25 121.7(3) . . ?
C27 C26 C31 121.1(3) . . ?
C32 C23 C24 114.9(3) . . ?
C22 C23 C32 122.1(3) . . ?
C22 C23 C24 123.0(3) . . ?
O1 C1 N1 122.5(3) . . ?
O1 C1 N2 122.5(3) . . ?
N2 C1 N1 115.0(3) . . ?
C17 C4 C3 119.4(3) . . ?
C5 C4 C17 120.4(3) . . ?
C5 C4 C3 120.2(3) . . ?
C33 C32 C23 114.9(3) . . ?
C33 C32 C31 126.0(3) . . ?
C23 C32 C31 118.9(3) . . ?
O9 C34 C33 109.3(3) . . ?
C35 C34 O9 127.8(3) . . ?
C35 C34 C33 122.8(3) . . ?
C23 C24 H24 107.7 . . ?
C23 C24 C25 107.8(2) . . ?
N2 C24 C23 113.3(2) . . ?
N2 C24 H24 107.7 . . ?
N2 C24 C25 112.3(2) . . ?
C25 C24 H24 107.7 . . ?
C12 C13 C14 126.8(3) . . ?
C12 C13 C8 116.2(3) . . ?
C8 C13 C14 117.0(3) . . ?
C1 N2 C24 115.9(2) . . ?
C1 N2 C20 125.2(2) . . ?
C20 N2 C24 118.9(2) . . ?
C34 C35 H35 121.4 . . ?
C34 C35 C22 117.2(3) . . ?
C22 C35 H35 121.4 . . ?
C26 C25 C24 108.0(2) . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.1 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C5 C14 C13 119.2(3) . . ?
C15 C14 C13 124.2(3) . . ?
C15 C14 C5 116.0(3) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
C8 C7 C6 108.2(2) . . ?
C6 C7 H7A 110.1 . . ?
C6 C7 H7B 110.1 . . ?
O7 C30 C29 109.4(3) . . ?
O7 C30 C31 128.4(3) . . ?
C31 C30 C29 122.1(3) . . ?
O5 C16 C15 109.4(3) . . ?
C17 C16 O5 128.6(3) . . ?
C17 C16 C15 122.0(3) . . ?
C4 C5 C14 121.8(3) . . ?
C4 C5 C6 123.0(3) . . ?
C14 C5 C6 115.0(2) . . ?
O6 C29 C30 109.6(3) . . ?
C28 C29 O6 127.3(3) . . ?
C28 C29 C30 123.0(3) . . ?
C26 C31 C32 118.5(3) . . ?
C30 C31 C26 115.7(3) . . ?
C30 C31 C32 125.8(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 C28 122.1(3) . . ?
C26 C27 H27 119.0 . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(3) . . ?
O3 C12 C13 128.8(3) . . ?
O3 C12 C11 109.6(3) . . ?
C13 C12 C11 121.6(3) . . ?
O4 C15 C14 128.0(3) . . ?
O4 C15 C16 109.8(3) . . ?
C14 C15 C16 122.1(3) . . ?
C23 C22 C35 120.5(3) . . ?
C23 C22 C21 119.5(3) . . ?
C35 C22 C21 119.9(3) . . ?
C9 C10 H10 121.7 . . ?
C11 C10 C9 116.5(3) . . ?
C11 C10 H10 121.7 . . ?
O3 C18 H18A 110.2 . . ?
O3 C18 H18B 110.2 . . ?
O2 C18 O3 107.4(3) . . ?
O2 C18 H18A 110.2 . . ?
O2 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O6 C36 O7 107.5(2) . . ?
O6 C36 H36A 110.2 . . ?
O6 C36 H36B 110.2 . . ?
O7 C36 H36A 110.2 . . ?
O7 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
N2 C20 H20A 109.6 . . ?
N2 C20 H20B 109.6 . . ?
N2 C20 C21 110.4(2) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C13 C8 C7 117.3(3) . . ?
C9 C8 C13 120.9(3) . . ?
C9 C8 C7 121.8(3) . . ?
O5 C19 O4 107.3(2) . . ?
O5 C19 H19A 110.3 . . ?
O5 C19 H19B 110.3 . . ?
O4 C19 H19A 110.3 . . ?
O4 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 C2 110.8(3) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C22 C21 C20 110.7(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
O9 C37 H37A 110.3 . . ?
O9 C37 H37B 110.3 . . ?
O8 C37 O9 107.1(2) . . ?
O8 C37 H37A 110.3 . . ?
O8 C37 H37B 110.3 . . ?
H37A C37 H37B 108.6 . . ?
O2 C11 C12 109.2(3) . . ?
C10 C11 O2 128.0(3) . . ?
C10 C11 C12 122.8(3) . . ?
N1 C6 C7 110.4(2) . . ?
N1 C6 C5 110.9(2) . . ?
N1 C6 H6 109.5 . . ?
C7 C6 H6 109.5 . . ?
C5 C6 C7 107.0(2) . . ?
C5 C6 H6 109.5 . . ?
N1 C2 C3 108.9(3) . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C67 O16 C72 103.3(3) . . ?
C52 O13 C56 105.1(3) . . ?
C70 O17 C73 105.4(3) . . ?
C38 N3 C43 114.7(2) . . ?
C38 N3 C39 113.2(2) . . ?
C43 N3 C39 111.6(2) . . ?
C71 O18 C73 105.2(3) . . ?
C49 O12 C55 104.2(3) . . ?
C63 C64 H64 119.3 . . ?
C63 C64 C65 121.4(3) . . ?
C65 C64 H64 119.3 . . ?
O10 C38 N3 123.4(3) . . ?
O10 C38 N4 122.9(3) . . ?
N4 C38 N3 113.7(3) . . ?
C52 C51 C42 116.1(3) . . ?
C52 C51 C50 123.4(3) . . ?
C42 C51 C50 119.9(3) . . ?
C53 O14 C56 104.4(3) . . ?
C66 O15 C72 103.4(3) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(3) . . ?
C47 C46 H46 119.1 . . ?
O13 C52 C51 128.3(3) . . ?
O13 C52 C53 109.2(3) . . ?
C51 C52 C53 122.0(3) . . ?
O15 C66 C67 109.3(3) . . ?
C65 C66 O15 127.9(3) . . ?
C65 C66 C67 122.6(3) . . ?
C63 C68 C69 118.9(3) . . ?
C67 C68 C69 125.3(3) . . ?
C67 C68 C63 115.8(3) . . ?
C51 C42 C43 116.1(3) . . ?
C41 C42 C51 121.2(3) . . ?
C41 C42 C43 122.5(3) . . ?
C38 N4 C57 123.4(3) . . ?
C38 N4 C61 116.5(3) . . ?
C57 N4 C61 120.1(2) . . ?
H44A C44 H44B 108.1 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 C43 110.6(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H62A C62 H62B 108.2 . . ?
C61 C62 H62A 109.7 . . ?
C61 C62 H62B 109.7 . . ?
C63 C62 H62A 109.7 . . ?
C63 C62 H62B 109.7 . . ?
C63 C62 C61 109.9(2) . . ?
C46 C45 C44 120.9(3) . . ?
C46 C45 C50 121.3(3) . . ?
C50 C45 C44 117.8(3) . . ?
C42 C41 C54 121.1(3) . . ?
C42 C41 C40 120.7(3) . . ?
C54 C41 C40 118.1(3) . . ?
O12 C49 C50 128.2(3) . . ?
O12 C49 C48 109.6(3) . . ?
C48 C49 C50 122.2(3) . . ?
N4 C57 H57A 109.8 . . ?
N4 C57 H57B 109.8 . . ?
N4 C57 C58 109.3(3) . . ?
H57A C57 H57B 108.3 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C48 O11 C55 104.3(3) . . ?
N4 C61 C62 110.1(2) . . ?
N4 C61 H61 108.4 . . ?
N4 C61 C60 112.7(2) . . ?
C62 C61 H61 108.4 . . ?
C60 C61 C62 108.9(2) . . ?
C60 C61 H61 108.4 . . ?
O17 C70 C69 127.9(3) . . ?
O17 C70 C71 110.0(3) . . ?
C71 C70 C69 122.1(3) . . ?
N3 C43 C42 110.2(2) . . ?
N3 C43 C44 109.2(2) . . ?
N3 C43 H43 109.7 . . ?
C42 C43 C44 108.2(2) . . ?
C42 C43 H43 109.7 . . ?
C44 C43 H43 109.7 . . ?
C70 C69 C68 125.0(3) . . ?
C70 C69 C60 115.6(3) . . ?
C60 C69 C68 119.3(3) . . ?
O14 C53 C52 109.9(3) . . ?
C54 C53 O14 127.6(3) . . ?
C54 C53 C52 122.3(3) . . ?
C45 C50 C51 118.3(3) . . ?
C49 C50 C51 126.1(3) . . ?
C49 C50 C45 115.3(3) . . ?
C64 C63 C68 121.5(3) . . ?
C64 C63 C62 121.5(3) . . ?
C68 C63 C62 117.0(3) . . ?
C74 C59 C58 120.3(3) . . ?
C60 C59 C74 121.0(3) . . ?
C60 C59 C58 118.5(3) . . ?
O16 C67 C66 109.5(3) . . ?
O16 C67 C68 128.2(3) . . ?
C66 C67 C68 122.2(3) . . ?
C59 C74 H74 121.4 . . ?
C71 C74 C59 117.2(3) . . ?
C71 C74 H74 121.4 . . ?
C69 C60 C61 116.6(3) . . ?
C59 C60 C61 122.4(3) . . ?
C59 C60 C69 121.1(3) . . ?
C64 C65 H65 121.8 . . ?
C66 C65 C64 116.5(3) . . ?
C66 C65 H65 121.8 . . ?
O12 C55 O11 109.7(3) . . ?
O12 C55 H55A 109.7 . . ?
O12 C55 H55B 109.7 . . ?
O11 C55 H55A 109.7 . . ?
O11 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
O11 C48 C49 109.7(3) . . ?
C47 C48 C49 122.7(3) . . ?
C47 C48 O11 127.6(3) . . ?
C57 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
C59 C58 C57 108.9(3) . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O13 C56 O14 108.9(3) . . ?
O13 C56 H56A 109.9 . . ?
O13 C56 H56B 109.9 . . ?
O14 C56 H56A 109.9 . . ?
O14 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
N3 C39 H39A 109.8 . . ?
N3 C39 H39B 109.8 . . ?
N3 C39 C40 109.2(3) . . ?
H39A C39 H39B 108.3 . . ?
C40 C39 H39A 109.8 . . ?
C40 C39 H39B 109.8 . . ?
C70 C71 O18 109.6(3) . . ?
C74 C71 O18 127.5(3) . . ?
C74 C71 C70 123.0(3) . . ?
C41 C54 H54 121.4 . . ?
C53 C54 C41 117.2(3) . . ?
C53 C54 H54 121.4 . . ?
C46 C47 H47 121.9 . . ?
C48 C47 C46 116.2(3) . . ?
C48 C47 H47 121.9 . . ?
O16 C72 O15 106.4(3) . . ?
O16 C72 H72A 110.4 . . ?
O16 C72 H72B 110.4 . . ?
O15 C72 H72A 110.4 . . ?
O15 C72 H72B 110.4 . . ?
H72A C72 H72B 108.6 . . ?
O17 C73 O18 109.2(3) . . ?
O17 C73 H73A 109.8 . . ?
O17 C73 H73B 109.8 . . ?
O18 C73 H73A 109.8 . . ?
O18 C73 H73B 109.8 . . ?
H73A C73 H73B 108.3 . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 C41 111.0(3) . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
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
O3 C12 1.377(4) . ?
O3 C18 1.434(4) . ?
O9 C34 1.383(4) . ?
O9 C37 1.435(4) . ?
O5 C16 1.374(4) . ?
O5 C19 1.433(4) . ?
O8 C33 1.379(4) . ?
O8 C37 1.427(4) . ?
O2 C18 1.428(5) . ?
O2 C11 1.384(4) . ?
O4 C15 1.374(4) . ?
O4 C19 1.435(4) . ?
O6 C29 1.378(4) . ?
O6 C36 1.427(4) . ?
O7 C30 1.375(4) . ?
O7 C36 1.431(4) . ?
O1 C1 1.227(4) . ?
N1 C1 1.422(4) . ?
N1 C6 1.468(4) . ?
N1 C2 1.481(4) . ?
C33 C32 1.384(4) . ?
C33 C34 1.389(4) . ?
C17 H17 0.9300 . ?
C17 C4 1.407(4) . ?
C17 C16 1.371(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(5) . ?
C28 C27 1.403(5) . ?
C26 C25 1.510(4) . ?
C26 C31 1.424(4) . ?
C26 C27 1.385(4) . ?
C23 C32 1.431(4) . ?
C23 C24 1.515(4) . ?
C23 C22 1.390(4) . ?
C1 N2 1.353(4) . ?
C4 C5 1.386(4) . ?
C4 C3 1.513(4) . ?
C32 C31 1.480(4) . ?
C34 C35 1.360(5) . ?
C24 H24 0.9800 . ?
C24 N2 1.468(4) . ?
C24 C25 1.536(4) . ?
C13 C14 1.477(4) . ?
C13 C12 1.382(4) . ?
C13 C8 1.425(4) . ?
N2 C20 1.464(4) . ?
C35 H35 0.9300 . ?
C35 C22 1.407(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C14 C5 1.423(4) . ?
C14 C15 1.378(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.502(4) . ?
C7 C6 1.538(4) . ?
C30 C29 1.386(4) . ?
C30 C31 1.384(4) . ?
C16 C15 1.388(4) . ?
C5 C6 1.518(4) . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.401(5) . ?
C9 C8 1.383(4) . ?
C12 C11 1.389(5) . ?
C22 C21 1.507(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.520(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.522(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C6 H6 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O10 C38 1.225(4) . ?
O16 C67 1.378(4) . ?
O16 C72 1.424(4) . ?
O13 C52 1.378(4) . ?
O13 C56 1.417(4) . ?
O17 C70 1.377(4) . ?
O17 C73 1.415(4) . ?
N3 C38 1.416(4) . ?
N3 C43 1.469(4) . ?
N3 C39 1.483(4) . ?
O18 C71 1.382(4) . ?
O18 C73 1.419(5) . ?
O12 C49 1.375(4) . ?
O12 C55 1.410(5) . ?
C64 H64 0.9300 . ?
C64 C63 1.390(4) . ?
C64 C65 1.400(5) . ?
C38 N4 1.360(4) . ?
C51 C52 1.384(5) . ?
C51 C42 1.423(4) . ?
C51 C50 1.474(4) . ?
O14 C53 1.379(4) . ?
O14 C56 1.428(5) . ?
O15 C66 1.377(4) . ?
O15 C72 1.442(5) . ?
C46 H46 0.9300 . ?
C46 C45 1.391(4) . ?
C46 C47 1.403(5) . ?
C52 C53 1.390(5) . ?
C66 C67 1.380(5) . ?
C66 C65 1.375(5) . ?
C68 C69 1.472(4) . ?
C68 C63 1.416(4) . ?
C68 C67 1.383(4) . ?
C42 C41 1.393(4) . ?
C42 C43 1.517(4) . ?
N4 C57 1.462(4) . ?
N4 C61 1.475(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C45 1.509(4) . ?
C44 C43 1.538(4) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.534(4) . ?
C62 C63 1.508(4) . ?
C45 C50 1.420(4) . ?
C41 C54 1.403(5) . ?
C41 C40 1.511(4) . ?
C49 C50 1.389(4) . ?
C49 C48 1.385(5) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 C58 1.523(4) . ?
O11 C55 1.414(5) . ?
O11 C48 1.374(4) . ?
C61 H61 0.9800 . ?
C61 C60 1.515(4) . ?
C70 C69 1.388(4) . ?
C70 C71 1.377(5) . ?
C43 H43 0.9800 . ?
C69 C60 1.430(4) . ?
C53 C54 1.370(5) . ?
C59 C74 1.403(5) . ?
C59 C60 1.393(4) . ?
C59 C58 1.507(4) . ?
C74 H74 0.9300 . ?
C74 C71 1.357(5) . ?
C65 H65 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C48 C47 1.369(5) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.509(5) . ?
C54 H54 0.9300 . ?
C47 H47 0.9300 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
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
O3 C12 C11 O2 -1.3(4) . . . . ?
O3 C12 C11 C10 180.0(3) . . . . ?
O9 C34 C35 C22 178.6(3) . . . . ?
O5 C16 C15 O4 1.1(3) . . . . ?
O5 C16 C15 C14 -175.8(3) . . . . ?
O8 C33 C32 C23 -176.3(3) . . . . ?
O8 C33 C32 C31 -0.4(5) . . . . ?
O8 C33 C34 O9 -1.4(3) . . . . ?
O8 C33 C34 C35 175.0(3) . . . . ?
O7 C30 C29 O6 0.0(4) . . . . ?
O7 C30 C29 C28 176.6(3) . . . . ?
O7 C30 C31 C26 -173.2(3) . . . . ?
O7 C30 C31 C32 6.8(5) . . . . ?
O1 C1 N2 C24 9.7(4) . . . . ?
O1 C1 N2 C20 -171.5(3) . . . . ?
N1 C1 N2 C24 -172.2(2) . . . . ?
N1 C1 N2 C20 6.7(4) . . . . ?
C33 O8 C37 O9 -25.6(3) . . . . ?
C33 C32 C31 C26 -149.0(3) . . . . ?
C33 C32 C31 C30 31.0(5) . . . . ?
C33 C34 C35 C22 2.8(4) . . . . ?
C17 C4 C5 C14 4.6(4) . . . . ?
C17 C4 C5 C6 -169.2(3) . . . . ?
C17 C4 C3 C2 -168.6(3) . . . . ?
C17 C16 C15 O4 -179.0(3) . . . . ?
C17 C16 C15 C14 4.1(4) . . . . ?
C23 C32 C31 C26 26.7(4) . . . . ?
C23 C32 C31 C30 -153.3(3) . . . . ?
C23 C24 N2 C1 -159.0(2) . . . . ?
C23 C24 N2 C20 22.1(3) . . . . ?
C23 C24 C25 C26 64.8(3) . . . . ?
C23 C22 C21 C20 -30.4(4) . . . . ?
C1 N1 C6 C7 65.5(3) . . . . ?
C1 N1 C6 C5 -176.0(2) . . . . ?
C1 N1 C2 C3 -161.5(3) . . . . ?
C1 N2 C20 C21 129.0(3) . . . . ?
C4 C17 C16 O5 176.4(3) . . . . ?
C4 C17 C16 C15 -3.5(4) . . . . ?
C4 C5 C6 N1 7.4(4) . . . . ?
C4 C5 C6 C7 127.9(3) . . . . ?
C4 C3 C2 N1 -50.7(3) . . . . ?
C32 C33 C34 O9 -177.2(3) . . . . ?
C32 C33 C34 C35 -0.7(5) . . . . ?
C32 C23 C24 N2 -173.2(2) . . . . ?
C32 C23 C24 C25 -48.2(3) . . . . ?
C32 C23 C22 C35 0.8(4) . . . . ?
C32 C23 C22 C21 178.6(3) . . . . ?
C34 O9 C37 O8 24.7(3) . . . . ?
C34 C33 C32 C23 -1.4(4) . . . . ?
C34 C33 C32 C31 174.5(3) . . . . ?
C34 C35 C22 C23 -2.9(4) . . . . ?
C34 C35 C22 C21 179.4(3) . . . . ?
C24 C23 C32 C33 179.3(2) . . . . ?
C24 C23 C32 C31 3.2(4) . . . . ?
C24 C23 C22 C35 -177.0(3) . . . . ?
C24 C23 C22 C21 0.7(4) . . . . ?
C24 N2 C20 C21 -52.2(3) . . . . ?
C13 C14 C5 C4 -175.3(3) . . . . ?
C13 C14 C5 C6 -1.1(4) . . . . ?
C13 C14 C15 O4 -5.7(5) . . . . ?
C13 C14 C15 C16 170.6(3) . . . . ?
C13 C12 C11 O2 178.1(3) . . . . ?
C13 C12 C11 C10 -0.6(5) . . . . ?
N2 C24 C25 C26 -169.7(2) . . . . ?
N2 C20 C21 C22 54.1(3) . . . . ?
C35 C22 C21 C20 147.4(3) . . . . ?
C25 C26 C31 C32 -7.3(4) . . . . ?
C25 C26 C31 C30 172.7(3) . . . . ?
C25 C26 C27 C28 -174.4(3) . . . . ?
C25 C24 N2 C1 78.6(3) . . . . ?
C25 C24 N2 C20 -100.3(3) . . . . ?
C14 C13 C12 O3 7.0(5) . . . . ?
C14 C13 C12 C11 -172.3(3) . . . . ?
C14 C13 C8 C7 -9.9(4) . . . . ?
C14 C13 C8 C9 172.0(3) . . . . ?
C14 C5 C6 N1 -166.8(2) . . . . ?
C14 C5 C6 C7 -46.3(3) . . . . ?
C30 O7 C36 O6 -17.0(4) . . . . ?
C16 O5 C19 O4 -21.7(3) . . . . ?
C16 C17 C4 C5 -0.8(4) . . . . ?
C16 C17 C4 C3 -178.6(3) . . . . ?
C5 C4 C3 C2 13.6(4) . . . . ?
C5 C14 C15 O4 -176.6(3) . . . . ?
C5 C14 C15 C16 -0.3(4) . . . . ?
C29 O6 C36 O7 17.0(4) . . . . ?
C29 C28 C27 C26 0.9(5) . . . . ?
C29 C30 C31 C26 3.1(4) . . . . ?
C29 C30 C31 C32 -176.9(3) . . . . ?
C31 C26 C25 C24 -37.7(3) . . . . ?
C31 C26 C27 C28 2.1(5) . . . . ?
C31 C30 C29 O6 -176.9(3) . . . . ?
C31 C30 C29 C28 -0.3(5) . . . . ?
C27 C28 C29 O6 174.2(3) . . . . ?
C27 C28 C29 C30 -1.8(5) . . . . ?
C27 C26 C25 C24 138.9(3) . . . . ?
C27 C26 C31 C32 176.0(3) . . . . ?
C27 C26 C31 C30 -4.0(4) . . . . ?
C9 C10 C11 O2 178.7(3) . . . . ?
C9 C10 C11 C12 -2.9(5) . . . . ?
C12 O3 C18 O2 23.8(3) . . . . ?
C12 C13 C14 C5 -151.6(3) . . . . ?
C12 C13 C14 C15 37.8(5) . . . . ?
C12 C13 C8 C7 172.9(3) . . . . ?
C12 C13 C8 C9 -5.1(4) . . . . ?
C15 O4 C19 O5 22.2(3) . . . . ?
C15 C14 C5 C4 -4.0(4) . . . . ?
C15 C14 C5 C6 170.3(2) . . . . ?
C22 C23 C32 C33 1.3(4) . . . . ?
C22 C23 C32 C31 -174.9(3) . . . . ?
C22 C23 C24 N2 4.9(4) . . . . ?
C22 C23 C24 C25 129.8(3) . . . . ?
C10 C9 C8 C13 1.8(5) . . . . ?
C10 C9 C8 C7 -176.1(3) . . . . ?
C18 O3 C12 C13 166.8(3) . . . . ?
C18 O3 C12 C11 -13.9(3) . . . . ?
C18 O2 C11 C12 15.9(4) . . . . ?
C18 O2 C11 C10 -165.5(4) . . . . ?
C36 O6 C29 C28 173.0(4) . . . . ?
C36 O6 C29 C30 -10.6(4) . . . . ?
C36 O7 C30 C29 10.5(4) . . . . ?
C36 O7 C30 C31 -172.8(3) . . . . ?
C8 C13 C14 C5 31.6(4) . . . . ?
C8 C13 C14 C15 -139.0(3) . . . . ?
C8 C13 C12 O3 -176.2(3) . . . . ?
C8 C13 C12 C11 4.6(4) . . . . ?
C8 C7 C6 N1 -174.1(2) . . . . ?
C8 C7 C6 C5 65.1(3) . . . . ?
C8 C9 C10 C11 2.2(5) . . . . ?
C19 O5 C16 C17 -167.1(3) . . . . ?
C19 O5 C16 C15 12.8(3) . . . . ?
C19 O4 C15 C14 162.2(3) . . . . ?
C19 O4 C15 C16 -14.4(3) . . . . ?
C3 C4 C5 C14 -177.6(3) . . . . ?
C3 C4 C5 C6 8.6(4) . . . . ?
C37 O9 C34 C33 -14.4(3) . . . . ?
C37 O9 C34 C35 169.4(3) . . . . ?
C37 O8 C33 C32 -167.9(3) . . . . ?
C37 O8 C33 C34 16.7(3) . . . . ?
C11 O2 C18 O3 -24.5(4) . . . . ?
C6 N1 C1 O1 19.1(4) . . . . ?
C6 N1 C1 N2 -159.0(2) . . . . ?
C6 N1 C2 C3 69.7(3) . . . . ?
C6 C7 C8 C13 -37.7(3) . . . . ?
C6 C7 C8 C9 140.4(3) . . . . ?
C2 N1 C1 O1 -109.2(3) . . . . ?
C2 N1 C1 N2 72.6(3) . . . . ?
C2 N1 C6 C7 -164.5(2) . . . . ?
C2 N1 C6 C5 -46.0(3) . . . . ?
O10 C38 N4 C57 -167.1(3) . . . . ?
O10 C38 N4 C61 13.5(4) . . . . ?
O13 C52 C53 O14 -0.5(4) . . . . ?
O13 C52 C53 C54 174.6(3) . . . . ?
O17 C70 C69 C68 2.8(5) . . . . ?
O17 C70 C69 C60 -174.5(3) . . . . ?
O17 C70 C71 O18 -1.0(4) . . . . ?
O17 C70 C71 C74 177.1(3) . . . . ?
N3 C38 N4 C57 12.7(4) . . . . ?
N3 C38 N4 C61 -166.8(2) . . . . ?
N3 C39 C40 C41 -48.9(3) . . . . ?
O12 C49 C50 C51 14.4(5) . . . . ?
O12 C49 C50 C45 -171.2(3) . . . . ?
O12 C49 C48 O11 -2.4(4) . . . . ?
O12 C49 C48 C47 175.9(3) . . . . ?
C38 N3 C43 C42 -179.0(2) . . . . ?
C38 N3 C43 C44 62.3(3) . . . . ?
C38 N3 C39 C40 -158.7(3) . . . . ?
C38 N4 C57 C58 132.8(3) . . . . ?
C38 N4 C61 C62 67.7(3) . . . . ?
C38 N4 C61 C60 -170.5(2) . . . . ?
C51 C52 C53 O14 -173.7(3) . . . . ?
C51 C52 C53 C54 1.4(5) . . . . ?
C51 C42 C41 C54 1.9(5) . . . . ?
C51 C42 C41 C40 -178.4(3) . . . . ?
C51 C42 C43 N3 -164.2(3) . . . . ?
C51 C42 C43 C44 -44.9(3) . . . . ?
O14 C53 C54 C41 174.7(3) . . . . ?
O15 C66 C67 O16 -2.7(4) . . . . ?
O15 C66 C67 C68 -178.7(3) . . . . ?
O15 C66 C65 C64 175.3(3) . . . . ?
C46 C45 C50 C51 169.0(3) . . . . ?
C46 C45 C50 C49 -5.9(4) . . . . ?
C52 O13 C56 O14 -15.7(4) . . . . ?
C52 C51 C42 C41 0.0(4) . . . . ?
C52 C51 C42 C43 175.1(3) . . . . ?
C52 C51 C50 C45 -145.5(3) . . . . ?
C52 C51 C50 C49 28.8(5) . . . . ?
C52 C53 C54 C41 0.5(5) . . . . ?
C66 O15 C72 O16 26.7(3) . . . . ?
C68 C69 C60 C61 -2.2(4) . . . . ?
C68 C69 C60 C59 179.3(3) . . . . ?
C42 C51 C52 O13 -173.4(3) . . . . ?
C42 C51 C52 C53 -1.6(4) . . . . ?
C42 C51 C50 C45 25.5(4) . . . . ?
C42 C51 C50 C49 -160.3(3) . . . . ?
C42 C41 C54 C53 -2.1(5) . . . . ?
C42 C41 C40 C39 12.8(4) . . . . ?
N4 C57 C58 C59 59.5(3) . . . . ?
N4 C61 C60 C69 -162.4(2) . . . . ?
N4 C61 C60 C59 16.1(4) . . . . ?
C44 C45 C50 C51 -8.8(4) . . . . ?
C44 C45 C50 C49 176.3(3) . . . . ?
C62 C61 C60 C69 -40.0(3) . . . . ?
C62 C61 C60 C59 138.5(3) . . . . ?
C45 C46 C47 C48 4.3(5) . . . . ?
C45 C44 C43 N3 179.1(2) . . . . ?
C45 C44 C43 C42 59.2(3) . . . . ?
C41 C42 C43 N3 10.9(4) . . . . ?
C41 C42 C43 C44 130.2(3) . . . . ?
C49 O12 C55 O11 -16.3(4) . . . . ?
C49 C48 C47 C46 -3.2(5) . . . . ?
C57 N4 C61 C62 -111.8(3) . . . . ?
C57 N4 C61 C60 10.0(4) . . . . ?
O11 C48 C47 C46 174.8(3) . . . . ?
C61 N4 C57 C58 -47.8(4) . . . . ?
C61 C62 C63 C64 139.9(3) . . . . ?
C61 C62 C63 C68 -39.6(4) . . . . ?
C70 O17 C73 O18 7.7(4) . . . . ?
C70 C69 C60 C61 175.3(3) . . . . ?
C70 C69 C60 C59 -3.3(4) . . . . ?
C43 N3 C38 O10 20.6(4) . . . . ?
C43 N3 C38 N4 -159.2(3) . . . . ?
C43 N3 C39 C40 70.1(3) . . . . ?
C43 C42 C41 C54 -172.9(3) . . . . ?
C43 C42 C41 C40 6.8(5) . . . . ?
C43 C44 C45 C46 148.8(3) . . . . ?
C43 C44 C45 C50 -33.5(4) . . . . ?
C69 C68 C63 C64 177.3(3) . . . . ?
C69 C68 C63 C62 -3.2(4) . . . . ?
C69 C68 C67 O16 9.0(5) . . . . ?
C69 C68 C67 C66 -175.8(3) . . . . ?
C69 C70 C71 O18 -178.8(3) . . . . ?
C69 C70 C71 C74 -0.6(5) . . . . ?
C53 O14 C56 O13 15.3(4) . . . . ?
C50 C51 C52 O13 -2.2(5) . . . . ?
C50 C51 C52 C53 169.6(3) . . . . ?
C50 C51 C42 C41 -171.5(3) . . . . ?
C50 C51 C42 C43 3.6(4) . . . . ?
C50 C49 C48 O11 179.0(3) . . . . ?
C50 C49 C48 C47 -2.7(5) . . . . ?
C63 C64 C65 C66 1.4(5) . . . . ?
C63 C68 C69 C70 -151.3(3) . . . . ?
C63 C68 C69 C60 25.9(4) . . . . ?
C63 C68 C67 O16 -171.5(3) . . . . ?
C63 C68 C67 C66 3.7(4) . . . . ?
C63 C62 C61 N4 -175.8(2) . . . . ?
C63 C62 C61 C60 60.2(3) . . . . ?
C59 C74 C71 O18 176.5(3) . . . . ?
C59 C74 C71 C70 -1.3(5) . . . . ?
C67 O16 C72 O15 -28.3(3) . . . . ?
C67 C66 C65 C64 0.0(5) . . . . ?
C67 C68 C69 C70 28.2(4) . . . . ?
C67 C68 C69 C60 -154.6(3) . . . . ?
C67 C68 C63 C64 -2.2(4) . . . . ?
C67 C68 C63 C62 177.3(3) . . . . ?
C74 C59 C60 C61 -176.9(3) . . . . ?
C74 C59 C60 C69 1.5(4) . . . . ?
C74 C59 C58 C57 138.8(3) . . . . ?
C60 C59 C74 C71 0.8(5) . . . . ?
C60 C59 C58 C57 -37.2(4) . . . . ?
C65 C64 C63 C68 -0.3(5) . . . . ?
C65 C64 C63 C62 -179.8(3) . . . . ?
C65 C66 C67 O16 173.3(3) . . . . ?
C65 C66 C67 C68 -2.7(5) . . . . ?
C55 O12 C49 C50 -170.2(4) . . . . ?
C55 O12 C49 C48 11.3(4) . . . . ?
C55 O11 C48 C49 -7.6(4) . . . . ?
C55 O11 C48 C47 174.2(4) . . . . ?
C48 C49 C50 C51 -167.3(3) . . . . ?
C48 C49 C50 C45 7.1(5) . . . . ?
C48 O11 C55 O12 14.9(5) . . . . ?
C58 C59 C74 C71 -175.1(3) . . . . ?
C58 C59 C60 C61 -0.9(4) . . . . ?
C58 C59 C60 C69 177.5(3) . . . . ?
C56 O13 C52 C51 -177.4(3) . . . . ?
C56 O13 C52 C53 10.0(4) . . . . ?
C56 O14 C53 C52 -9.1(4) . . . . ?
C56 O14 C53 C54 176.2(4) . . . . ?
C39 N3 C38 O10 -109.1(3) . . . . ?
C39 N3 C38 N4 71.2(3) . . . . ?
C39 N3 C43 C42 -48.5(3) . . . . ?
C39 N3 C43 C44 -167.3(3) . . . . ?
C71 O18 C73 O17 -8.3(4) . . . . ?
C71 C70 C69 C68 -179.9(3) . . . . ?
C71 C70 C69 C60 2.8(4) . . . . ?
C54 C41 C40 C39 -167.5(3) . . . . ?
C47 C46 C45 C44 178.0(3) . . . . ?
C47 C46 C45 C50 0.4(5) . . . . ?
C72 O16 C67 C66 19.3(3) . . . . ?
C72 O16 C67 C68 -165.0(3) . . . . ?
C72 O15 C66 C67 -14.8(4) . . . . ?
C72 O15 C66 C65 169.4(4) . . . . ?
C73 O17 C70 C69 173.5(3) . . . . ?
C73 O17 C70 C71 -4.1(4) . . . . ?
C73 O18 C71 C70 5.7(4) . . . . ?
C73 O18 C71 C74 -172.4(4) . . . . ?
C40 C41 C54 C53 178.2(3) . . . . ?
