data_global
_audit_creation_date                               2017-09-25
_audit_creation_method                            'by CrystalStructure 4.2.5'
_audit_update_record                               ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_coeditor_code                             ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name                         'ENTER NAME'
_publ_contact_author_email                        'ENTER EMAIL ADDRESS'
_publ_contact_author_fax                          'ENTER FAX NUMBER'
_publ_contact_author_phone                        'ENTER PHONE NUMBER'
_publ_contact_letter
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal                           'ENTER JOURNAL NAME HERE'
_publ_requested_category
                                               'CHOOSE FI FM FO CI CM CO or AD'
_publ_requested_coeditor_name                      ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract
;
    ENTER ABSTRACT
;
_publ_section_comment
;
    ENTER TEXT
;
_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2017). CrystalStructure. Version 4.2.5. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G. M. (2014). Acta Cryst. (2014). A70, C1437.
    SHELXT Version 2014/5

    Sheldrick, G.M. (2008) SHELXL Version 2016/6, Acta Cryst. A64, 112-122.

;
_publ_section_figure_captions
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_AA70052-002

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum                             'C23 H33 N O7'
_chemical_formula_moiety                          'C23 H33 N O7'
_chemical_formula_weight                           435.52
_chemical_melting_point                            ?
_chemical_absolute_configuration
                                                 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        orthorhombic
_space_group_name_H-M_alt                         'P 21 21 21'
_space_group_name_Hall                            'P 2ac 2ab'
_space_group_IT_number                             19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '1/2-X,-Y,1/2+Z'
3   '1/2+X,1/2-Y,-Z'
4   '-X,1/2+Y,1/2-Z'
#------------------------------------------------------------------------------
_cell_length_a                                     7.6078(14)
_cell_length_b                                     45.560(7)
_cell_length_c                                     6.4775(18)
_cell_angle_alpha                                  90.0000
_cell_angle_beta                                   90.0000
_cell_angle_gamma                                  90.0000
_cell_volume                                       2245.2(8)
_cell_formula_units_Z                              4
_cell_measurement_reflns_used                      20
_cell_measurement_theta_min                        24.98
_cell_measurement_theta_max                        29.02
_cell_measurement_temperature                      193
#------------------------------------------------------------------------------
_exptl_crystal_description                         prismatic
_exptl_crystal_colour                              colorless
_exptl_crystal_size_max                            0.200
_exptl_crystal_size_mid                            0.200
_exptl_crystal_size_min                            0.200
_exptl_crystal_density_diffrn                      1.288
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               936.00
_exptl_absorpt_coefficient_mu                      0.784
_exptl_absorpt_correction_type                     psi-scan
_exptl_absorpt_process_details
                                            '(North, Phillips & Mathews, 1968)'
_exptl_absorpt_correction_T_min                    0.842
_exptl_absorpt_correction_T_max                    0.855

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        193
_diffrn_radiation_type                            'Cu K\a'
_diffrn_radiation_wavelength                       1.54178
_diffrn_measurement_device_type                   'Rigaku AFC7R'
_diffrn_measurement_method                         ω
_diffrn_reflns_number                              2358
_diffrn_reflns_av_R_equivalents                    ?
_diffrn_reflns_theta_max                           67.938
_diffrn_reflns_theta_min                           3.881
_diffrn_reflns_theta_full                          67.679
_diffrn_measured_fraction_theta_max                0.981
_diffrn_measured_fraction_theta_full               0.981
_diffrn_reflns_Laue_measured_fraction_max          0.981
_diffrn_reflns_Laue_measured_fraction_full         0.981
_diffrn_reflns_point_group_measured_fraction_max   0.581
_diffrn_reflns_point_group_measured_fraction_full  0.580
_diffrn_reflns_limit_h_min                        -9
_diffrn_reflns_limit_h_max                         0
_diffrn_reflns_limit_k_min                         0
_diffrn_reflns_limit_k_max                         54
_diffrn_reflns_limit_l_min                         0
_diffrn_reflns_limit_l_max                         7
_diffrn_standards_number                           3
_diffrn_standards_interval_count                   150
_diffrn_standards_decay_%                         -1.386
_reflns_number_total                               2358
_reflns_number_gt                                  1883
_reflns_threshold_expression                       F²>2.0σ(F²)
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      0.000
_reflns_Friedel_fraction_full     0.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.0727
_refine_ls_R_factor_gt                             0.0503
_refine_ls_wR_factor_ref                           0.1453
_refine_ls_wR_factor_gt                            0.1312
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           2358
_refine_ls_number_parameters                       280
_refine_ls_goodness_of_fit_ref                     1.070
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.0675P)²+1.0951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.000
_refine_diff_density_max                           0.28
_refine_diff_density_min                          -0.25
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?
_refine_ls_abs_structure_details
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack                    -0.7(4)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'N' 'N'  0.0311 0.0180 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'O' 'O'  0.0492 0.0322 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.2433(4) 0.59255(7) 0.1115(5) 0.0483(8) Uani 1 1 d . . . . .
O2 O 0.2851(3) 0.59827(5) 0.5857(4) 0.0361(6) Uani 1 1 d . . . . .
O3 O 0.2024(4) 0.51233(6) 0.4361(7) 0.0662(11) Uani 1 1 d . . . . .
O4 O 0.7545(4) 0.54420(7) 0.5556(6) 0.0598(9) Uani 1 1 d . . . . .
O5 O 0.7155(5) 0.54112(6) 0.8988(6) 0.0584(10) Uani 1 1 d . . . . .
O6 O 0.7094(4) 0.60951(6) 0.7728(5) 0.0439(7) Uani 1 1 d . . . . .
O7 O 0.6119(3) 0.64823(5) 0.5901(4) 0.0336(6) Uani 1 1 d . . . . .
N1 N 0.3624(5) 0.53536(7) 0.6841(6) 0.0456(9) Uani 1 1 d . . . . .
C1 C 0.0974(6) 0.60891(11) 0.0357(8) 0.0530(12) Uani 1 1 d . . . . .
H1 H 0.009667 0.595340 -0.024644 0.064 Uiso 1 1 calc R U . . .
H2 H 0.137277 0.622428 -0.074416 0.064 Uiso 1 1 calc R U . . .
C2 C 0.0142(6) 0.62619(10) 0.2068(7) 0.0464(10) Uani 1 1 d . . . . .
H3 H -0.057502 0.642560 0.172577 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0369(5) 0.61949(9) 0.4032(7) 0.0410(10) Uani 1 1 d . . . . .
H4 H -0.005635 0.632379 0.507044 0.049 Uiso 1 1 calc R U . . .
C4 C 0.1292(5) 0.59176(8) 0.4639(7) 0.0366(9) Uani 1 1 d . . . . .
H5 H 0.047468 0.579408 0.547947 0.044 Uiso 1 1 calc R U . . .
C5 C 0.1912(5) 0.57419(9) 0.2792(7) 0.0408(9) Uani 1 1 d . . . . .
H6 H 0.100211 0.559669 0.234741 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3534(5) 0.55887(8) 0.3626(7) 0.0377(9) Uani 1 1 d . . . . .
H7 H 0.439277 0.553638 0.251676 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2992(5) 0.53252(8) 0.4922(8) 0.0448(11) Uani 1 1 d . . . . .
C8 C 0.4304(5) 0.58016(7) 0.5221(7) 0.0322(8) Uani 1 1 d . . . . .
C9 C 0.4792(5) 0.56077(8) 0.7097(7) 0.0368(9) Uani 1 1 d . . . . .
H8 H 0.454559 0.571204 0.842358 0.044 Uiso 1 1 calc R U . . .
C10 C 0.6665(6) 0.54848(9) 0.7068(8) 0.0449(11) Uani 1 1 d . . . . .
C11 C 0.8832(7) 0.52562(11) 0.9119(12) 0.086(2) Uani 1 1 d . . . . .
H9 H 0.909062 0.521080 1.056676 0.103 Uiso 1 1 calc R U . . .
H10 H 0.876226 0.507338 0.832603 0.103 Uiso 1 1 calc R U . . .
H11 H 0.976720 0.538026 0.855384 0.103 Uiso 1 1 calc R U . . .
C12 C 0.5741(5) 0.60076(8) 0.4444(6) 0.0338(8) Uani 1 1 d . . . . .
H12 H 0.672233 0.589146 0.386149 0.041 Uiso 1 1 calc R U . . .
H13 H 0.526588 0.613484 0.333818 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6403(5) 0.61943(7) 0.6197(6) 0.0326(8) Uani 1 1 d . . . . .
C14 C 0.6437(5) 0.66721(7) 0.7692(6) 0.0305(8) Uani 1 1 d . . . . .
H14 H 0.746703 0.659618 0.848840 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6862(5) 0.69767(7) 0.6846(6) 0.0316(8) Uani 1 1 d . . . . .
H15 H 0.587243 0.703451 0.591554 0.038 Uiso 1 1 calc R U . . .
C16 C 0.6897(5) 0.71971(8) 0.8637(7) 0.0376(9) Uani 1 1 d . . . . .
H16 H 0.791350 0.715301 0.953957 0.045 Uiso 1 1 calc R U . . .
H17 H 0.705951 0.739730 0.807527 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5224(5) 0.71893(8) 0.9919(7) 0.0395(9) Uani 1 1 d . . . . .
H18 H 0.531570 0.733308 1.105979 0.047 Uiso 1 1 calc R U . . .
H19 H 0.421125 0.724568 0.904505 0.047 Uiso 1 1 calc R U . . .
C18 C 0.4920(5) 0.68872(8) 1.0797(7) 0.0381(9) Uani 1 1 d . . . . .
H20 H 0.595273 0.683546 1.167995 0.046 Uiso 1 1 calc R U . . .
C19 C 0.4816(5) 0.66649(8) 0.9043(7) 0.0377(9) Uani 1 1 d . . . . .
H21 H 0.467695 0.646556 0.962946 0.045 Uiso 1 1 calc R U . . .
H22 H 0.376754 0.670727 0.818830 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8552(5) 0.69834(8) 0.5551(6) 0.0349(8) Uani 1 1 d . . . . .
H23 H 0.846020 0.682086 0.451865 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0235(5) 0.69293(10) 0.6799(8) 0.0448(10) Uani 1 1 d . . . . .
H24 H 1.011662 0.674650 0.758391 0.054 Uiso 1 1 calc R U . . .
H25 H 1.123823 0.691380 0.585652 0.054 Uiso 1 1 calc R U . . .
H26 H 1.042454 0.709314 0.775376 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8751(6) 0.72680(9) 0.4337(7) 0.0454(10) Uani 1 1 d . . . . .
H27 H 0.767960 0.730400 0.353518 0.054 Uiso 1 1 calc R U . . .
H28 H 0.894296 0.743124 0.529619 0.054 Uiso 1 1 calc R U . . .
H29 H 0.975665 0.725191 0.339895 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3272(6) 0.68761(11) 1.2144(8) 0.0523(11) Uani 1 1 d . . . . .
H30 H 0.311784 0.667694 1.268634 0.063 Uiso 1 1 calc R U . . .
H31 H 0.339763 0.701414 1.329545 0.063 Uiso 1 1 calc R U . . .
H32 H 0.224430 0.693016 1.131552 0.063 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection                         WinAFC
_computing_cell_refinement                         WinAFC
_computing_data_reduction                          WinAFC
_computing_structure_solution
                                      'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement
                                      'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material
                                        'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics                     'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C1 1.424(5) . ?
O1 C5 1.427(5) . ?
O2 C8 1.440(4) . ?
O2 C4 1.455(5) . ?
O3 C7 1.233(5) . ?
O4 C10 1.202(6) . ?
O5 C10 1.341(6) . ?
O5 C11 1.461(6) . ?
O6 C13 1.210(5) . ?
O7 C13 1.344(4) . ?
O7 C14 1.467(4) . ?
N1 C7 1.339(6) . ?
N1 C9 1.468(5) . ?
C1 C2 1.500(6) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 C3 1.319(7) . ?
C2 H3 0.9500 . ?
C3 C4 1.498(5) . ?
C3 H4 0.9500 . ?
C4 C5 1.515(6) . ?
C4 H5 1.0000 . ?
C5 C6 1.517(5) . ?
C5 H6 1.0000 . ?
C6 C7 1.522(6) . ?
C6 C8 1.533(5) . ?
C6 H7 1.0000 . ?
C8 C12 1.526(5) . ?
C8 C9 1.548(6) . ?
C9 C10 1.531(6) . ?
C9 H8 1.0000 . ?
C11 H9 0.9800 . ?
C11 H10 0.9800 . ?
C11 H11 0.9800 . ?
C12 C13 1.506(5) . ?
C12 H12 0.9900 . ?
C12 H13 0.9900 . ?
C14 C19 1.512(5) . ?
C14 C15 1.527(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.535(5) . ?
C15 C20 1.535(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.520(6) . ?
C16 H16 0.9900 . ?
C16 H17 0.9900 . ?
C17 C18 1.507(5) . ?
C17 H18 0.9900 . ?
C17 H19 0.9900 . ?
C18 C19 1.524(5) . ?
C18 C23 1.528(6) . ?
C18 H20 1.0000 . ?
C19 H21 0.9900 . ?
C19 H22 0.9900 . ?
C20 C22 1.524(5) . ?
C20 C21 1.534(5) . ?
C20 H23 1.0000 . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C21 H26 0.9800 . ?
C22 H27 0.9800 . ?
C22 H28 0.9800 . ?
C22 H29 0.9800 . ?
C23 H30 0.9800 . ?
C23 H31 0.9800 . ?
C23 H32 0.9800 . ?

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
C1 O1 C5 110.6(3) . . ?
C8 O2 C4 110.7(3) . . ?
C10 O5 C11 114.7(5) . . ?
C13 O7 C14 115.8(3) . . ?
C7 N1 C9 113.5(4) . . ?
O1 C1 C2 110.4(4) . . ?
O1 C1 H1 109.6 . . ?
C2 C1 H1 109.6 . . ?
O1 C1 H2 109.6 . . ?
C2 C1 H2 109.6 . . ?
H1 C1 H2 108.1 . . ?
C3 C2 C1 122.4(4) . . ?
C3 C2 H3 118.8 . . ?
C1 C2 H3 118.8 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H4 119.7 . . ?
C4 C3 H4 119.7 . . ?
O2 C4 C3 110.6(3) . . ?
O2 C4 C5 106.4(3) . . ?
C3 C4 C5 112.6(4) . . ?
O2 C4 H5 109.0 . . ?
C3 C4 H5 109.0 . . ?
C5 C4 H5 109.0 . . ?
O1 C5 C4 112.2(3) . . ?
O1 C5 C6 108.4(3) . . ?
C4 C5 C6 102.4(3) . . ?
O1 C5 H6 111.2 . . ?
C4 C5 H6 111.2 . . ?
C6 C5 H6 111.2 . . ?
C5 C6 C7 109.8(3) . . ?
C5 C6 C8 105.1(3) . . ?
C7 C6 C8 103.4(3) . . ?
C5 C6 H7 112.7 . . ?
C7 C6 H7 112.7 . . ?
C8 C6 H7 112.7 . . ?
O3 C7 N1 124.1(5) . . ?
O3 C7 C6 126.0(5) . . ?
N1 C7 C6 109.8(3) . . ?
O2 C8 C12 107.0(3) . . ?
O2 C8 C6 105.2(3) . . ?
C12 C8 C6 116.2(3) . . ?
O2 C8 C9 106.6(3) . . ?
C12 C8 C9 116.0(3) . . ?
C6 C8 C9 105.0(3) . . ?
N1 C9 C10 105.9(3) . . ?
N1 C9 C8 102.5(3) . . ?
C10 C9 C8 115.0(4) . . ?
N1 C9 H8 111.0 . . ?
C10 C9 H8 111.0 . . ?
C8 C9 H8 111.0 . . ?
O4 C10 O5 124.1(4) . . ?
O4 C10 C9 126.0(4) . . ?
O5 C10 C9 109.8(4) . . ?
O5 C11 H9 109.5 . . ?
O5 C11 H10 109.5 . . ?
H9 C11 H10 109.5 . . ?
O5 C11 H11 109.5 . . ?
H9 C11 H11 109.5 . . ?
H10 C11 H11 109.5 . . ?
C13 C12 C8 109.8(3) . . ?
C13 C12 H12 109.7 . . ?
C8 C12 H12 109.7 . . ?
C13 C12 H13 109.7 . . ?
C8 C12 H13 109.7 . . ?
H12 C12 H13 108.2 . . ?
O6 C13 O7 123.5(3) . . ?
O6 C13 C12 123.5(3) . . ?
O7 C13 C12 113.0(3) . . ?
O7 C14 C19 108.1(3) . . ?
O7 C14 C15 106.7(3) . . ?
C19 C14 C15 113.6(3) . . ?
O7 C14 H14 109.5 . . ?
C19 C14 H14 109.5 . . ?
C15 C14 H14 109.5 . . ?
C14 C15 C16 109.1(3) . . ?
C14 C15 C20 113.1(3) . . ?
C16 C15 C20 112.7(3) . . ?
C14 C15 H15 107.2 . . ?
C16 C15 H15 107.2 . . ?
C20 C15 H15 107.2 . . ?
C17 C16 C15 112.5(3) . . ?
C17 C16 H16 109.1 . . ?
C15 C16 H16 109.1 . . ?
C17 C16 H17 109.1 . . ?
C15 C16 H17 109.1 . . ?
H16 C16 H17 107.8 . . ?
C18 C17 C16 110.9(3) . . ?
C18 C17 H18 109.5 . . ?
C16 C17 H18 109.5 . . ?
C18 C17 H19 109.5 . . ?
C16 C17 H19 109.5 . . ?
H18 C17 H19 108.1 . . ?
C17 C18 C19 109.5(3) . . ?
C17 C18 C23 111.8(4) . . ?
C19 C18 C23 111.2(3) . . ?
C17 C18 H20 108.1 . . ?
C19 C18 H20 108.1 . . ?
C23 C18 H20 108.1 . . ?
C14 C19 C18 112.0(3) . . ?
C14 C19 H21 109.2 . . ?
C18 C19 H21 109.2 . . ?
C14 C19 H22 109.2 . . ?
C18 C19 H22 109.2 . . ?
H21 C19 H22 107.9 . . ?
C22 C20 C21 109.0(3) . . ?
C22 C20 C15 112.4(3) . . ?
C21 C20 C15 114.1(3) . . ?
C22 C20 H23 107.0 . . ?
C21 C20 H23 107.0 . . ?
C15 C20 H23 107.0 . . ?
C20 C21 H24 109.5 . . ?
C20 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
C20 C21 H26 109.5 . . ?
H24 C21 H26 109.5 . . ?
H25 C21 H26 109.5 . . ?
C20 C22 H27 109.5 . . ?
C20 C22 H28 109.5 . . ?
H27 C22 H28 109.5 . . ?
C20 C22 H29 109.5 . . ?
H27 C22 H29 109.5 . . ?
H28 C22 H29 109.5 . . ?
C18 C23 H30 109.5 . . ?
C18 C23 H31 109.5 . . ?
H30 C23 H31 109.5 . . ?
C18 C23 H32 109.5 . . ?
H30 C23 H32 109.5 . . ?
H31 C23 H32 109.5 . . ?

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
C5 O1 C1 C2 55.7(5) . . . . ?
O1 C1 C2 C3 -20.3(7) . . . . ?
C1 C2 C3 C4 -7.9(7) . . . . ?
C8 O2 C4 C3 -137.3(3) . . . . ?
C8 O2 C4 C5 -14.7(4) . . . . ?
C2 C3 C4 O2 120.0(5) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C1 O1 C5 C4 -64.0(4) . . . . ?
C1 O1 C5 C6 -176.3(4) . . . . ?
O2 C4 C5 O1 -87.4(4) . . . . ?
C3 C4 C5 O1 33.9(4) . . . . ?
O2 C4 C5 C6 28.5(4) . . . . ?
C3 C4 C5 C6 149.9(3) . . . . ?
O1 C5 C6 C7 -162.3(3) . . . . ?
C4 C5 C6 C7 79.0(4) . . . . ?
O1 C5 C6 C8 87.1(4) . . . . ?
C4 C5 C6 C8 -31.6(4) . . . . ?
C9 N1 C7 O3 178.1(4) . . . . ?
C9 N1 C7 C6 -6.1(5) . . . . ?
C5 C6 C7 O3 54.1(5) . . . . ?
C8 C6 C7 O3 165.8(4) . . . . ?
C5 C6 C7 N1 -121.6(4) . . . . ?
C8 C6 C7 N1 -9.9(4) . . . . ?
C4 O2 C8 C12 118.5(3) . . . . ?
C4 O2 C8 C6 -5.6(4) . . . . ?
C4 O2 C8 C9 -116.8(3) . . . . ?
C5 C6 C8 O2 23.6(4) . . . . ?
C7 C6 C8 O2 -91.6(3) . . . . ?
C5 C6 C8 C12 -94.5(4) . . . . ?
C7 C6 C8 C12 150.4(3) . . . . ?
C5 C6 C8 C9 135.9(3) . . . . ?
C7 C6 C8 C9 20.8(4) . . . . ?
C7 N1 C9 C10 -101.7(4) . . . . ?
C7 N1 C9 C8 19.2(5) . . . . ?
O2 C8 C9 N1 87.4(3) . . . . ?
C12 C8 C9 N1 -153.6(3) . . . . ?
C6 C8 C9 N1 -23.9(4) . . . . ?
O2 C8 C9 C10 -158.3(3) . . . . ?
C12 C8 C9 C10 -39.3(5) . . . . ?
C6 C8 C9 C10 90.4(4) . . . . ?
C11 O5 C10 O4 -3.4(6) . . . . ?
C11 O5 C10 C9 172.4(3) . . . . ?
N1 C9 C10 O4 86.8(5) . . . . ?
C8 C9 C10 O4 -25.6(5) . . . . ?
N1 C9 C10 O5 -88.9(4) . . . . ?
C8 C9 C10 O5 158.7(3) . . . . ?
O2 C8 C12 C13 64.9(4) . . . . ?
C6 C8 C12 C13 -178.0(3) . . . . ?
C9 C8 C12 C13 -53.9(4) . . . . ?
C14 O7 C13 O6 -9.5(5) . . . . ?
C14 O7 C13 C12 169.4(3) . . . . ?
C8 C12 C13 O6 61.4(5) . . . . ?
C8 C12 C13 O7 -117.5(3) . . . . ?
C13 O7 C14 C19 -82.8(4) . . . . ?
C13 O7 C14 C15 154.7(3) . . . . ?
O7 C14 C15 C16 170.4(3) . . . . ?
C19 C14 C15 C16 51.4(4) . . . . ?
O7 C14 C15 C20 -63.4(4) . . . . ?
C19 C14 C15 C20 177.6(3) . . . . ?
C14 C15 C16 C17 -53.4(4) . . . . ?
C20 C15 C16 C17 -179.9(3) . . . . ?
C15 C16 C17 C18 58.5(4) . . . . ?
C16 C17 C18 C19 -58.0(4) . . . . ?
C16 C17 C18 C23 178.3(3) . . . . ?
O7 C14 C19 C18 -172.3(3) . . . . ?
C15 C14 C19 C18 -54.2(4) . . . . ?
C17 C18 C19 C14 56.0(4) . . . . ?
C23 C18 C19 C14 -179.9(4) . . . . ?
C14 C15 C20 C22 167.5(3) . . . . ?
C16 C15 C20 C22 -68.3(4) . . . . ?
C14 C15 C20 C21 -67.8(4) . . . . ?
C16 C15 C20 C21 56.5(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
