#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:43:16 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253971 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/75/7157515.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_7157515
loop_
_publ_author_name
'Luo, Si-Qin'
'Liu, Wei'
'Ruan, Ban-Feng'
'Fan, Shi-Lu'
'Zhu, Hui-Xia'
'Tao, Wei'
'Xiao, Hua'
_publ_section_title
;
 P(NMe₂)₃ mediated cyclopropanation of
 α-methylene-β-lactams for rapid syntheses of spirocyclopropyl
 β-lactams.
;
_journal_issue                   24
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4599
_journal_page_last               4603
_journal_paper_doi               10.1039/d0ob00826e
_journal_volume                  18
_journal_year                    2020
_chemical_formula_moiety         'C28 H25 N O6'
_chemical_formula_sum            'C28 H25 N O6'
_chemical_formula_weight         471.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-10-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-20 deposited with the CCDC.	2020-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.598(4)
_cell_angle_beta                 99.511(4)
_cell_angle_gamma                95.686(4)
_cell_formula_units_Z            4
_cell_length_a                   10.6091(5)
_cell_length_b                   11.9396(5)
_cell_length_c                   20.1405(8)
_cell_measurement_reflns_used    5846
_cell_measurement_temperature    292.01(10)
_cell_measurement_theta_max      69.7230
_cell_measurement_theta_min      6.1370
_cell_volume                     2420.12(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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      292.01(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00  -23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -57.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  2 omega  -84.00  -38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   60.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   57.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  4 omega  -15.00   11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -57.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -27.00    4.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   57.0000   30.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  -85.00  -34.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  178.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   41.00  110.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
  8 omega   -9.00   24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 10 omega   29.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000  -30.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -150.0000 79

#__ type_ start__ end____ width___ exp.time_
 12 omega   20.00   45.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -60.9645 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   74.00  110.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 14 omega   82.00  162.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 80

#__ type_ start__ end____ width___ exp.time_
 15 omega   50.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000 -150.0000 38

#__ type_ start__ end____ width___ exp.time_
 16 omega   89.00  115.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega  146.00  173.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   35.00   87.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
 19 omega   97.00  172.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -90.0000 75

#__ type_ start__ end____ width___ exp.time_
 20 omega   35.00   79.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000    0.0000  -90.0000 44

#__ type_ start__ end____ width___ exp.time_
 21 omega   66.00   91.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   82.00  135.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  107.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 69

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   94.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  120.0000 54

#__ type_ start__ end____ width___ exp.time_
 25 omega   54.00   80.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega   57.00  137.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
 27 omega   88.00  113.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   63.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 28 omega   77.00  132.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
 29 omega   35.00  147.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -91.0000  -60.0000 112

#__ type_ start__ end____ width___ exp.time_
 30 omega   46.00   92.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 46

#__ type_ start__ end____ width___ exp.time_
 31 omega   45.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 32 omega  120.00  146.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 33 omega   41.00  131.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -63.0000  150.0000 90

#__ type_ start__ end____ width___ exp.time_
 34 omega  -79.00   23.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000  -77.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
 35 omega  -30.00   61.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       -8.5000   57.0000   90.0000 91

#__ type_ start__ end____ width___ exp.time_
 36 omega   27.00  127.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   38.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 37 omega   32.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 38 omega   20.00   46.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -99.4191 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   22.00   49.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000   80.8289 27

#__ type_ start__ end____ width___ exp.time_
 40 omega  -15.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 41 omega   32.00  123.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
 42 omega  -15.00   76.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
 43 omega   76.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 44 omega   76.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000   30.0000 102

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   38.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
 46 omega   68.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   25.0000  120.0000 110
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0488413000
_diffrn_orient_matrix_UB_12      0.1076485000
_diffrn_orient_matrix_UB_13      0.0618287000
_diffrn_orient_matrix_UB_21      0.1391527000
_diffrn_orient_matrix_UB_22      -0.0058499000
_diffrn_orient_matrix_UB_23      -0.0120126000
_diffrn_orient_matrix_UB_31      -0.0196906000
_diffrn_orient_matrix_UB_32      0.0798305000
_diffrn_orient_matrix_UB_33      -0.0497056000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.598
_diffrn_reflns_theta_max         66.598
_diffrn_reflns_theta_min         3.849
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.294
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         8518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0526
_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)+(0.0630P)²+0.4582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6086
_reflns_number_total             8518
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ob00826e2.cif
_cod_data_source_block           xc-1
_cod_depositor_comments
'Adding full bibliography for 7157515--7157516.cif.'
_cod_original_cell_volume        2420.12(18)
_cod_database_code               7157515
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C37(H37A,H37B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30), C31(H31), C32(H32), C33(H33), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34152(16) 0.49700(13) 0.31750(9) 0.0493(4) Uani 1 1 d . . . . .
O2 O 0.60022(14) 0.36612(13) 0.24466(8) 0.0445(4) Uani 1 1 d . . . . .
O3 O 0.47848(19) 0.10253(16) 0.19018(10) 0.0651(5) Uani 1 1 d . . . . .
O4 O 0.64941(19) 0.13584(17) 0.27600(11) 0.0673(5) Uani 1 1 d . . . . .
O5 O 0.6964(2) 0.24387(19) 0.13912(13) 0.0801(6) Uani 1 1 d . . . . .
O6 O 0.5183(2) 0.24261(17) 0.06261(10) 0.0721(6) Uani 1 1 d . . . . .
N1 N 0.23107(18) 0.30801(16) 0.29839(10) 0.0435(4) Uani 1 1 d . . . . .
C1 C 0.0697(3) 0.1998(2) 0.33843(15) 0.0588(7) Uani 1 1 d . . . . .
H1 H 0.099002 0.131094 0.318746 0.071 Uiso 1 1 calc R . . . .
C2 C -0.0337(3) 0.1973(3) 0.37243(18) 0.0754(9) Uani 1 1 d . . . . .
H2 H -0.072919 0.126228 0.375864 0.091 Uiso 1 1 calc R . . . .
C3 C -0.0791(3) 0.2968(3) 0.40087(17) 0.0761(9) Uani 1 1 d . . . . .
H3 H -0.150057 0.293635 0.422312 0.091 Uiso 1 1 calc R . . . .
C4 C -0.0189(3) 0.4013(3) 0.39749(19) 0.0810(10) Uani 1 1 d . . . . .
H4 H -0.047924 0.469652 0.417948 0.097 Uiso 1 1 calc R . . . .
C5 C 0.0853(3) 0.4071(3) 0.36393(16) 0.0653(8) Uani 1 1 d . . . . .
H5 H 0.125257 0.478576 0.361579 0.078 Uiso 1 1 calc R . . . .
C6 C 0.1285(2) 0.3055(2) 0.33423(12) 0.0453(5) Uani 1 1 d . . . . .
C7 C 0.3224(2) 0.39234(18) 0.29352(11) 0.0381(5) Uani 1 1 d . . . . .
C8 C 0.38387(19) 0.30443(18) 0.24486(11) 0.0372(5) Uani 1 1 d . . . . .
C9 C 0.2755(2) 0.21305(19) 0.25116(12) 0.0414(5) Uani 1 1 d . . . . .
H9A H 0.214346 0.178093 0.207989 0.050 Uiso 1 1 calc R . . . .
H9B H 0.306566 0.154137 0.273037 0.050 Uiso 1 1 calc R . . . .
C10 C 0.3901(2) 0.3298(2) 0.17449(12) 0.0482(6) Uani 1 1 d . . . . .
H10A H 0.342596 0.393237 0.168380 0.058 Uiso 1 1 calc R . . . .
H10B H 0.354227 0.261481 0.136675 0.058 Uiso 1 1 calc R . . . .
C11 C 0.5356(2) 0.3637(2) 0.17666(12) 0.0448(5) Uani 1 1 d . . . . .
C12 C 0.5242(2) 0.29105(18) 0.27378(12) 0.0395(5) Uani 1 1 d . . . . .
C13 C 0.5620(2) 0.32752(19) 0.35239(12) 0.0411(5) Uani 1 1 d . . . . .
C14 C 0.5178(3) 0.2568(2) 0.39105(14) 0.0560(6) Uani 1 1 d . . . . .
H14 H 0.468968 0.184719 0.368501 0.067 Uiso 1 1 calc R . . . .
C15 C 0.5451(3) 0.2916(3) 0.46336(14) 0.0630(7) Uani 1 1 d . . . . .
H15 H 0.515482 0.242364 0.488798 0.076 Uiso 1 1 calc R . . . .
C16 C 0.6151(3) 0.3974(3) 0.49716(14) 0.0617(7) Uani 1 1 d . . . . .
H16 H 0.631953 0.421288 0.545558 0.074 Uiso 1 1 calc R . . . .
C17 C 0.6601(3) 0.4679(2) 0.45949(15) 0.0654(8) Uani 1 1 d . . . . .
H17 H 0.709753 0.539422 0.482570 0.078 Uiso 1 1 calc R . . . .
C18 C 0.6332(3) 0.4348(2) 0.38695(14) 0.0542(6) Uani 1 1 d . . . . .
H18 H 0.662902 0.484673 0.361885 0.065 Uiso 1 1 calc R . . . .
C19 C 0.5463(2) 0.1642(2) 0.24162(13) 0.0455(5) Uani 1 1 d . . . . .
C20 C 0.6804(4) 0.0212(3) 0.2465(2) 0.0915(11) Uani 1 1 d . . . . .
H20A H 0.696775 0.016982 0.200563 0.137 Uiso 1 1 calc GR . . . .
H20B H 0.609100 -0.036753 0.244018 0.137 Uiso 1 1 calc GR . . . .
H20C H 0.755825 0.007680 0.275409 0.137 Uiso 1 1 calc GR . . . .
C21 C 0.5712(2) 0.4815(2) 0.16235(13) 0.0463(6) Uani 1 1 d . . . . .
C22 C 0.6789(2) 0.5572(2) 0.20193(16) 0.0614(7) Uani 1 1 d . . . . .
H22 H 0.727884 0.538640 0.239541 0.074 Uiso 1 1 calc R . . . .
C23 C 0.7134(3) 0.6610(3) 0.1852(2) 0.0790(10) Uani 1 1 d . . . . .
H23 H 0.785308 0.712099 0.212334 0.095 Uiso 1 1 calc R . . . .
C24 C 0.6435(3) 0.6894(3) 0.12959(19) 0.0761(9) Uani 1 1 d . . . . .
H24 H 0.668524 0.758564 0.118548 0.091 Uiso 1 1 calc R . . . .
C25 C 0.5369(3) 0.6155(3) 0.09049(16) 0.0702(8) Uani 1 1 d . . . . .
H25 H 0.488499 0.634722 0.052922 0.084 Uiso 1 1 calc R . . . .
C26 C 0.5004(3) 0.5118(2) 0.10663(14) 0.0607(7) Uani 1 1 d . . . . .
H26 H 0.427488 0.461957 0.079714 0.073 Uiso 1 1 calc R . . . .
C27 C 0.5954(3) 0.2744(2) 0.12528(14) 0.0545(6) Uani 1 1 d . . . . .
C28 C 0.5768(4) 0.1652(3) 0.01154(19) 0.1020(13) Uani 1 1 d . . . . .
H28A H 0.523104 0.149447 -0.033848 0.153 Uiso 1 1 calc GR . . . .
H28B H 0.584540 0.093369 0.024504 0.153 Uiso 1 1 calc GR . . . .
H28C H 0.660864 0.202260 0.010748 0.153 Uiso 1 1 calc GR . . . .
O7 O 0.32385(16) 0.99067(13) 0.31811(9) 0.0521(4) Uani 1 1 d . . . . .
O8 O 0.05846(14) 0.80253(13) 0.19149(7) 0.0384(3) Uani 1 1 d . . . . .
O9 O 0.16562(18) 0.56825(15) 0.15352(10) 0.0589(5) Uani 1 1 d . . . . .
O10 O 0.01194(17) 0.56002(14) 0.21606(10) 0.0567(5) Uani 1 1 d . . . . .
O11 O 0.11706(18) 0.69845(15) 0.02150(9) 0.0576(5) Uani 1 1 d . . . . .
O12 O -0.06127(16) 0.68960(16) 0.06683(9) 0.0589(5) Uani 1 1 d . . . . .
N2 N 0.43685(18) 0.82991(16) 0.31210(10) 0.0430(4) Uani 1 1 d . . . . .
C29 C 0.6061(3) 0.7584(2) 0.37798(15) 0.0606(7) Uani 1 1 d . . . . .
H29 H 0.586411 0.687213 0.344782 0.073 Uiso 1 1 calc R . . . .
C30 C 0.7042(3) 0.7741(3) 0.43540(18) 0.0772(9) Uani 1 1 d . . . . .
H30 H 0.750914 0.713628 0.440367 0.093 Uiso 1 1 calc R . . . .
C31 C 0.7326(3) 0.8779(3) 0.48471(17) 0.0784(10) Uani 1 1 d . . . . .
H31 H 0.797730 0.888107 0.523563 0.094 Uiso 1 1 calc R . . . .
C32 C 0.6652(3) 0.9661(3) 0.47672(18) 0.0867(11) Uani 1 1 d . . . . .
H32 H 0.684958 1.036962 0.510228 0.104 Uiso 1 1 calc R . . . .
C33 C 0.5670(3) 0.9523(3) 0.41927(16) 0.0743(9) Uani 1 1 d . . . . .
H33 H 0.521284 1.013283 0.414175 0.089 Uiso 1 1 calc R . . . .
C34 C 0.5383(2) 0.8472(2) 0.37002(12) 0.0443(5) Uani 1 1 d . . . . .
C35 C 0.3428(2) 0.89263(18) 0.29349(12) 0.0386(5) Uani 1 1 d . . . . .
C36 C 0.2768(2) 0.79254(17) 0.23061(11) 0.0352(5) Uani 1 1 d . . . . .
C37 C 0.3875(2) 0.72609(18) 0.25386(12) 0.0396(5) Uani 1 1 d . . . . .
H37A H 0.358961 0.657239 0.268139 0.048 Uiso 1 1 calc R . . . .
H37B H 0.444765 0.709242 0.221030 0.048 Uiso 1 1 calc R . . . .
C38 C 0.2643(2) 0.8194(2) 0.15933(12) 0.0428(5) Uani 1 1 d . . . . .
H38A H 0.294269 0.759452 0.126559 0.051 Uiso 1 1 calc R . . . .
H38B H 0.314288 0.893932 0.163015 0.051 Uiso 1 1 calc R . . . .
C39 C 0.1192(2) 0.82220(18) 0.13587(11) 0.0374(5) Uani 1 1 d . . . . .
C40 C 0.1372(2) 0.74523(17) 0.23372(11) 0.0353(5) Uani 1 1 d . . . . .
C41 C 0.1039(2) 0.77304(18) 0.30574(11) 0.0361(5) Uani 1 1 d . . . . .
C42 C 0.0211(2) 0.8525(2) 0.32337(13) 0.0494(6) Uani 1 1 d . . . . .
H42 H -0.014173 0.890899 0.291148 0.059 Uiso 1 1 calc R . . . .
C43 C -0.0095(3) 0.8751(2) 0.38922(15) 0.0635(7) Uani 1 1 d . . . . .
H43 H -0.067042 0.927087 0.400512 0.076 Uiso 1 1 calc R . . . .
C44 C 0.0445(3) 0.8212(3) 0.43768(14) 0.0639(7) Uani 1 1 d . . . . .
H44 H 0.024744 0.837394 0.481940 0.077 Uiso 1 1 calc R . . . .
C45 C 0.1277(3) 0.7435(3) 0.42060(14) 0.0612(7) Uani 1 1 d . . . . .
H45 H 0.164181 0.706431 0.453263 0.073 Uiso 1 1 calc R . . . .
C46 C 0.1579(2) 0.7199(2) 0.35489(13) 0.0498(6) Uani 1 1 d . . . . .
H46 H 0.215196 0.667468 0.343858 0.060 Uiso 1 1 calc R . . . .
C47 C 0.1091(2) 0.61404(18) 0.19675(12) 0.0398(5) Uani 1 1 d . . . . .
C48 C -0.0265(3) 0.4370(2) 0.18067(18) 0.0753(9) Uani 1 1 d . . . . .
H48A H -0.066766 0.429231 0.133168 0.113 Uiso 1 1 calc GR . . . .
H48B H -0.086419 0.402885 0.203736 0.113 Uiso 1 1 calc GR . . . .
H48C H 0.048387 0.397967 0.181788 0.113 Uiso 1 1 calc GR . . . .
C49 C 0.0612(2) 0.72782(18) 0.06815(12) 0.0417(5) Uani 1 1 d . . . . .
C50 C -0.1322(3) 0.6067(3) 0.00390(16) 0.0772(9) Uani 1 1 d . . . . .
H50A H -0.124841 0.637216 -0.035560 0.116 Uiso 1 1 calc GR . . . .
H50B H -0.221529 0.593283 0.007003 0.116 Uiso 1 1 calc GR . . . .
H50C H -0.097270 0.534659 -0.001434 0.116 Uiso 1 1 calc GR . . . .
C51 C 0.0849(2) 0.93630(19) 0.12112(11) 0.0415(5) Uani 1 1 d . . . . .
C52 C -0.0168(3) 0.9854(2) 0.14428(14) 0.0562(6) Uani 1 1 d . . . . .
H52 H -0.063659 0.950328 0.170981 0.067 Uiso 1 1 calc R . . . .
C53 C -0.0502(3) 1.0867(2) 0.12825(16) 0.0682(8) Uani 1 1 d . . . . .
H53 H -0.118141 1.119745 0.145059 0.082 Uiso 1 1 calc R . . . .
C54 C 0.0161(3) 1.1384(2) 0.08788(15) 0.0662(8) Uani 1 1 d . . . . .
H54 H -0.007228 1.205720 0.076711 0.079 Uiso 1 1 calc R . . . .
C55 C 0.1172(3) 1.0897(2) 0.06411(13) 0.0611(7) Uani 1 1 d . . . . .
H55 H 0.162519 1.124381 0.036653 0.073 Uiso 1 1 calc R . . . .
C56 C 0.1526(3) 0.9894(2) 0.08052(12) 0.0499(6) Uani 1 1 d . . . . .
H56 H 0.221823 0.957596 0.064395 0.060 Uiso 1 1 calc R . . . .
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
C11 O2 C12 109.78(16) . . ?
C19 O4 C20 115.4(2) . . ?
C27 O6 C28 111.3(3) . . ?
C6 N1 C9 130.11(18) . . ?
C7 N1 C6 135.0(2) . . ?
C7 N1 C9 94.90(17) . . ?
C2 C1 H1 120.5 . . ?
C6 C1 H1 120.5 . . ?
C6 C1 C2 119.1(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.1(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C1 C6 N1 119.2(2) . . ?
C5 C6 N1 120.6(2) . . ?
C5 C6 C1 120.2(2) . . ?
O1 C7 N1 132.3(2) . . ?
O1 C7 C8 135.4(2) . . ?
N1 C7 C8 92.26(16) . . ?
C7 C8 C9 85.22(16) . . ?
C7 C8 C12 115.47(17) . . ?
C10 C8 C7 114.85(19) . . ?
C10 C8 C9 120.17(18) . . ?
C10 C8 C12 104.04(18) . . ?
C12 C8 C9 117.05(19) . . ?
N1 C9 C8 87.60(15) . . ?
N1 C9 H9A 114.1 . . ?
N1 C9 H9B 114.1 . . ?
C8 C9 H9A 114.1 . . ?
C8 C9 H9B 114.1 . . ?
H9A C9 H9B 111.2 . . ?
C8 C10 H10A 110.8 . . ?
C8 C10 H10B 110.8 . . ?
C8 C10 C11 104.86(19) . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 H10A 110.8 . . ?
C11 C10 H10B 110.8 . . ?
O2 C11 C10 106.20(18) . . ?
O2 C11 C21 108.76(18) . . ?
O2 C11 C27 106.2(2) . . ?
C10 C11 C27 114.7(2) . . ?
C21 C11 C10 114.9(2) . . ?
C21 C11 C27 105.71(18) . . ?
O2 C12 C8 103.53(17) . . ?
O2 C12 C13 109.68(17) . . ?
O2 C12 C19 106.95(17) . . ?
C8 C12 C19 108.42(18) . . ?
C13 C12 C8 114.36(18) . . ?
C13 C12 C19 113.22(19) . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 C18 118.6(2) . . ?
C18 C13 C12 121.3(2) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.1(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O3 C19 O4 124.7(2) . . ?
O3 C19 C12 122.9(2) . . ?
O4 C19 C12 112.3(2) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C11 120.9(2) . . ?
C22 C21 C26 118.7(2) . . ?
C26 C21 C11 120.4(2) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(3) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.8(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O5 C27 O6 125.1(3) . . ?
O5 C27 C11 124.9(3) . . ?
O6 C27 C11 110.0(2) . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C40 O8 C39 110.38(16) . . ?
C47 O10 C48 116.0(2) . . ?
C49 O12 C50 117.4(2) . . ?
C34 N2 C37 130.08(19) . . ?
C35 N2 C34 134.43(19) . . ?
C35 N2 C37 95.11(16) . . ?
C30 C29 H29 119.9 . . ?
C34 C29 H29 119.9 . . ?
C34 C29 C30 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(3) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.5 . . ?
C31 C32 C33 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.4 . . ?
C29 C34 N2 119.8(2) . . ?
C29 C34 C33 119.9(2) . . ?
C33 C34 N2 120.2(2) . . ?
O7 C35 N2 132.2(2) . . ?
O7 C35 C36 135.6(2) . . ?
N2 C35 C36 92.14(17) . . ?
C35 C36 C37 85.46(16) . . ?
C35 C36 C40 113.97(17) . . ?
C38 C36 C35 116.09(17) . . ?
C38 C36 C37 118.81(18) . . ?
C38 C36 C40 104.18(17) . . ?
C40 C36 C37 118.24(17) . . ?
N2 C37 C36 87.28(16) . . ?
N2 C37 H37A 114.1 . . ?
N2 C37 H37B 114.1 . . ?
C36 C37 H37A 114.1 . . ?
C36 C37 H37B 114.1 . . ?
H37A C37 H37B 111.3 . . ?
C36 C38 H38A 110.7 . . ?
C36 C38 H38B 110.7 . . ?
C36 C38 C39 105.09(17) . . ?
H38A C38 H38B 108.8 . . ?
C39 C38 H38A 110.7 . . ?
C39 C38 H38B 110.7 . . ?
O8 C39 C38 106.33(17) . . ?
O8 C39 C49 110.21(17) . . ?
O8 C39 C51 108.05(17) . . ?
C49 C39 C38 111.64(18) . . ?
C51 C39 C38 115.33(18) . . ?
C51 C39 C49 105.24(18) . . ?
O8 C40 C36 103.82(16) . . ?
O8 C40 C41 108.17(17) . . ?
O8 C40 C47 106.78(16) . . ?
C41 C40 C36 115.22(17) . . ?
C41 C40 C47 113.10(17) . . ?
C47 C40 C36 109.00(17) . . ?
C42 C41 C40 121.1(2) . . ?
C46 C41 C40 119.9(2) . . ?
C46 C41 C42 119.0(2) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.7(2) . . ?
C41 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
O9 C47 O10 124.3(2) . . ?
O9 C47 C40 123.4(2) . . ?
O10 C47 C40 112.22(18) . . ?
O10 C48 H48A 109.5 . . ?
O10 C48 H48B 109.5 . . ?
O10 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O11 C49 O12 124.8(2) . . ?
O11 C49 C39 124.2(2) . . ?
O12 C49 C39 110.86(19) . . ?
O12 C50 H50A 109.5 . . ?
O12 C50 H50B 109.5 . . ?
O12 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C39 121.2(2) . . ?
C52 C51 C56 118.7(2) . . ?
C56 C51 C39 120.0(2) . . ?
C51 C52 H52 119.7 . . ?
C51 C52 C53 120.7(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.4 . . ?
C53 C54 C55 119.2(3) . . ?
C55 C54 H54 120.4 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(3) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.1(3) . . ?
C55 C56 H56 120.0 . . ?
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
O1 C7 1.212(3) . ?
O2 C11 1.419(3) . ?
O2 C12 1.435(3) . ?
O3 C19 1.193(3) . ?
O4 C19 1.313(3) . ?
O4 C20 1.451(3) . ?
O5 C27 1.177(3) . ?
O6 C27 1.334(3) . ?
O6 C28 1.475(4) . ?
N1 C6 1.404(3) . ?
N1 C7 1.359(3) . ?
N1 C9 1.470(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.388(4) . ?
C1 C6 1.379(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(4) . ?
C7 C8 1.533(3) . ?
C8 C9 1.547(3) . ?
C8 C10 1.528(3) . ?
C8 C12 1.544(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.548(3) . ?
C11 C21 1.525(3) . ?
C11 C27 1.563(3) . ?
C12 C13 1.513(3) . ?
C12 C19 1.558(3) . ?
C13 C14 1.375(3) . ?
C13 C18 1.383(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.361(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.382(3) . ?
C21 C26 1.386(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O7 C35 1.210(3) . ?
O8 C39 1.435(2) . ?
O8 C40 1.429(3) . ?
O9 C47 1.196(3) . ?
O10 C47 1.322(3) . ?
O10 C48 1.457(3) . ?
O11 C49 1.194(3) . ?
O12 C49 1.328(3) . ?
O12 C50 1.449(3) . ?
N2 C34 1.411(3) . ?
N2 C35 1.361(3) . ?
N2 C37 1.473(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.385(4) . ?
C29 C34 1.364(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.365(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.355(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(4) . ?
C35 C36 1.534(3) . ?
C36 C37 1.551(3) . ?
C36 C38 1.531(3) . ?
C36 C40 1.549(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.540(3) . ?
C39 C49 1.540(3) . ?
C39 C51 1.526(3) . ?
C40 C41 1.518(3) . ?
C40 C47 1.543(3) . ?
C41 C42 1.381(3) . ?
C41 C46 1.375(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.370(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.368(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9300 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.373(3) . ?
C51 C56 1.391(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.387(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.369(4) . ?
C54 H54 0.9300 . ?
C54 C55 1.371(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.384(4) . ?
C56 H56 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 C9 -176.4(3) . . . . ?
O1 C7 C8 C10 -55.2(3) . . . . ?
O1 C7 C8 C12 65.9(3) . . . . ?
O2 C11 C21 C22 18.2(3) . . . . ?
O2 C11 C21 C26 -165.6(2) . . . . ?
O2 C11 C27 O5 -20.2(3) . . . . ?
O2 C11 C27 O6 162.94(19) . . . . ?
O2 C12 C13 C14 -169.1(2) . . . . ?
O2 C12 C13 C18 15.5(3) . . . . ?
O2 C12 C19 O3 -92.2(3) . . . . ?
O2 C12 C19 O4 85.4(2) . . . . ?
N1 C7 C8 C9 1.25(18) . . . . ?
N1 C7 C8 C10 122.38(19) . . . . ?
N1 C7 C8 C12 -116.50(19) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C2 C1 C6 N1 -178.4(3) . . . . ?
C2 C1 C6 C5 0.5(4) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 N1 178.3(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C6 N1 C7 O1 -3.5(5) . . . . ?
C6 N1 C7 C8 178.7(3) . . . . ?
C6 N1 C9 C8 -178.7(2) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C7 N1 C6 C1 -166.9(3) . . . . ?
C7 N1 C6 C5 14.2(4) . . . . ?
C7 N1 C9 C8 1.30(19) . . . . ?
C7 C8 C9 N1 -1.15(16) . . . . ?
C7 C8 C10 C11 111.6(2) . . . . ?
C7 C8 C12 O2 -96.6(2) . . . . ?
C7 C8 C12 C13 22.7(3) . . . . ?
C7 C8 C12 C19 150.10(18) . . . . ?
C8 C10 C11 O2 -4.6(2) . . . . ?
C8 C10 C11 C21 -124.9(2) . . . . ?
C8 C10 C11 C27 112.3(2) . . . . ?
C8 C12 C13 C14 75.1(3) . . . . ?
C8 C12 C13 C18 -100.3(3) . . . . ?
C8 C12 C19 O3 18.8(3) . . . . ?
C8 C12 C19 O4 -163.5(2) . . . . ?
C9 N1 C6 C1 13.1(4) . . . . ?
C9 N1 C6 C5 -165.8(3) . . . . ?
C9 N1 C7 O1 176.4(3) . . . . ?
C9 N1 C7 C8 -1.31(19) . . . . ?
C9 C8 C10 C11 -149.0(2) . . . . ?
C9 C8 C12 O2 165.42(18) . . . . ?
C9 C8 C12 C13 -75.3(2) . . . . ?
C9 C8 C12 C19 52.1(2) . . . . ?
C10 C8 C9 N1 -117.2(2) . . . . ?
C10 C8 C12 O2 30.2(2) . . . . ?
C10 C8 C12 C13 149.52(19) . . . . ?
C10 C8 C12 C19 -83.1(2) . . . . ?
C10 C11 C21 C22 137.1(2) . . . . ?
C10 C11 C21 C26 -46.7(3) . . . . ?
C10 C11 C27 O5 -137.1(3) . . . . ?
C10 C11 C27 O6 46.0(3) . . . . ?
C11 O2 C12 C8 -35.2(2) . . . . ?
C11 O2 C12 C13 -157.65(18) . . . . ?
C11 O2 C12 C19 79.2(2) . . . . ?
C11 C21 C22 C23 176.3(3) . . . . ?
C11 C21 C26 C25 -175.9(2) . . . . ?
C12 O2 C11 C10 25.3(2) . . . . ?
C12 O2 C11 C21 149.54(18) . . . . ?
C12 O2 C11 C27 -97.13(19) . . . . ?
C12 C8 C9 N1 115.1(2) . . . . ?
C12 C8 C10 C11 -15.5(2) . . . . ?
C12 C13 C14 C15 -176.2(2) . . . . ?
C12 C13 C18 C17 176.5(2) . . . . ?
C13 C12 C19 O3 146.8(2) . . . . ?
C13 C12 C19 O4 -35.5(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C16 C17 C18 C13 -1.5(4) . . . . ?
C18 C13 C14 C15 -0.7(4) . . . . ?
C19 C12 C13 C14 -49.7(3) . . . . ?
C19 C12 C13 C18 134.8(2) . . . . ?
C20 O4 C19 O3 1.2(4) . . . . ?
C20 O4 C19 C12 -176.4(2) . . . . ?
C21 C11 C27 O5 95.2(3) . . . . ?
C21 C11 C27 O6 -81.6(2) . . . . ?
C21 C22 C23 C24 -0.8(5) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C22 C23 C24 C25 1.1(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C26 C21 C22 C23 0.1(4) . . . . ?
C27 C11 C21 C22 -95.4(3) . . . . ?
C27 C11 C21 C26 80.8(3) . . . . ?
C28 O6 C27 O5 -1.2(4) . . . . ?
C28 O6 C27 C11 175.7(2) . . . . ?
O7 C35 C36 C37 178.1(3) . . . . ?
O7 C35 C36 C38 58.1(3) . . . . ?
O7 C35 C36 C40 -63.0(3) . . . . ?
O8 C39 C49 O11 -154.2(2) . . . . ?
O8 C39 C49 O12 30.0(3) . . . . ?
O8 C39 C51 C52 -17.4(3) . . . . ?
O8 C39 C51 C56 165.99(19) . . . . ?
O8 C40 C41 C42 -6.7(3) . . . . ?
O8 C40 C41 C46 174.11(19) . . . . ?
O8 C40 C47 O9 88.1(3) . . . . ?
O8 C40 C47 O10 -89.0(2) . . . . ?
N2 C35 C36 C37 -0.70(17) . . . . ?
N2 C35 C36 C38 -120.66(19) . . . . ?
N2 C35 C36 C40 118.26(19) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C30 C29 C34 N2 -178.8(3) . . . . ?
C30 C29 C34 C33 -0.3(4) . . . . ?
C30 C31 C32 C33 0.4(6) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C33 C34 N2 178.4(3) . . . . ?
C32 C33 C34 C29 -0.1(5) . . . . ?
C34 N2 C35 O7 8.8(5) . . . . ?
C34 N2 C35 C36 -172.4(2) . . . . ?
C34 N2 C37 C36 172.9(2) . . . . ?
C34 C29 C30 C31 0.8(5) . . . . ?
C35 N2 C34 C29 170.4(3) . . . . ?
C35 N2 C34 C33 -8.1(4) . . . . ?
C35 N2 C37 C36 -0.73(18) . . . . ?
C35 C36 C37 N2 0.65(16) . . . . ?
C35 C36 C38 C39 -109.6(2) . . . . ?
C35 C36 C40 O8 98.0(2) . . . . ?
C35 C36 C40 C41 -20.0(3) . . . . ?
C35 C36 C40 C47 -148.43(18) . . . . ?
C36 C38 C39 O8 1.9(2) . . . . ?
C36 C38 C39 C49 -118.31(19) . . . . ?
C36 C38 C39 C51 121.65(19) . . . . ?
C36 C40 C41 C42 108.9(2) . . . . ?
C36 C40 C41 C46 -70.3(3) . . . . ?
C36 C40 C47 O9 -23.5(3) . . . . ?
C36 C40 C47 O10 159.41(19) . . . . ?
C37 N2 C34 C29 -0.6(4) . . . . ?
C37 N2 C34 C33 -179.1(3) . . . . ?
C37 N2 C35 O7 -178.1(3) . . . . ?
C37 N2 C35 C36 0.74(18) . . . . ?
C37 C36 C38 C39 150.70(18) . . . . ?
C37 C36 C40 O8 -163.88(17) . . . . ?
C37 C36 C40 C41 78.0(2) . . . . ?
C37 C36 C40 C47 -50.4(2) . . . . ?
C38 C36 C37 N2 118.03(19) . . . . ?
C38 C36 C40 O8 -29.5(2) . . . . ?
C38 C36 C40 C41 -147.55(18) . . . . ?
C38 C36 C40 C47 84.1(2) . . . . ?
C38 C39 C49 O11 -36.2(3) . . . . ?
C38 C39 C49 O12 147.9(2) . . . . ?
C38 C39 C51 C52 -136.1(2) . . . . ?
C38 C39 C51 C56 47.2(3) . . . . ?
C39 O8 C40 C36 32.5(2) . . . . ?
C39 O8 C40 C41 155.39(15) . . . . ?
C39 O8 C40 C47 -82.59(19) . . . . ?
C39 C51 C52 C53 -177.5(2) . . . . ?
C39 C51 C56 C55 176.6(2) . . . . ?
C40 O8 C39 C38 -22.1(2) . . . . ?
C40 O8 C39 C49 99.1(2) . . . . ?
C40 O8 C39 C51 -146.42(16) . . . . ?
C40 C36 C37 N2 -114.18(19) . . . . ?
C40 C36 C38 C39 16.6(2) . . . . ?
C40 C41 C42 C43 179.0(2) . . . . ?
C40 C41 C46 C45 -179.5(2) . . . . ?
C41 C40 C47 O9 -153.1(2) . . . . ?
C41 C40 C47 O10 29.9(3) . . . . ?
C41 C42 C43 C44 1.7(4) . . . . ?
C42 C41 C46 C45 1.4(4) . . . . ?
C42 C43 C44 C45 -0.9(5) . . . . ?
C43 C44 C45 C46 0.4(5) . . . . ?
C44 C45 C46 C41 -0.6(4) . . . . ?
C46 C41 C42 C43 -1.9(4) . . . . ?
C47 C40 C41 C42 -124.8(2) . . . . ?
C47 C40 C41 C46 56.0(3) . . . . ?
C48 O10 C47 O9 -0.6(4) . . . . ?
C48 O10 C47 C40 176.5(2) . . . . ?
C49 C39 C51 C52 100.4(2) . . . . ?
C49 C39 C51 C56 -76.3(2) . . . . ?
C50 O12 C49 O11 -0.4(4) . . . . ?
C50 O12 C49 C39 175.4(2) . . . . ?
C51 C39 C49 O11 89.6(3) . . . . ?
C51 C39 C49 O12 -86.2(2) . . . . ?
C51 C52 C53 C54 1.3(4) . . . . ?
C52 C51 C56 C55 -0.1(4) . . . . ?
C52 C53 C54 C55 -0.8(4) . . . . ?
C53 C54 C55 C56 0.0(4) . . . . ?
C54 C55 C56 C51 0.5(4) . . . . ?
C56 C51 C52 C53 -0.8(4) . . . . ?
