####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global
_audit_creation_date             2020-09-02
_audit_creation_method           'by CrystalStructure 4.3'
_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 (2018). CrystalStructure. Version 4.3. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G. M. (2014). Acta Cryst. (2014). A70, C1437.
    SHELXT Version 2018/2

    Sheldrick, G.M. (2008) SHELXL Version 2018/3, Acta Cryst. A64, 112-122.

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, Tokyo, Japan.

;
_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_20200831_AA70052-002
_database_code_depnum_ccdc_archive 'CCDC 2030829'
loop_
_audit_author_name
_audit_author_address
'Saori Tahara'
;Mitsubishi Tanabe Pharma Cooperation
Japan
;
_audit_update_record             
;
2020-09-07 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;

#==============================================================================
# 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 syn


#==============================================================================
# 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                   6.49242(16)
_cell_length_b                   7.62140(18)
_cell_length_c                   45.6289(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     2257.78(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23605
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      68.19
_cell_measurement_temperature    243
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936.00
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.925

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

_diffrn_ambient_temperature      243
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            24175
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_theta_max         68.187
_diffrn_reflns_theta_min         3.875
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4090
_reflns_number_gt                3817
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.689
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

#==============================================================================
# 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          0.0361
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0867
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4090
_refine_ls_number_parameters     284
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0464P)²+0.2793P] 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          0.005
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1443 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(5)

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 0.5905(2) 0.6073(2) 0.64828(3) 0.0396(3) Uani 1 1 d . . . . .
O2 O 0.5810(2) 0.2811(2) 0.59814(3) 0.0434(4) Uani 1 1 d . . . . .
O3 O 0.7716(3) 0.7028(2) 0.60966(3) 0.0526(4) Uani 1 1 d . . . . .
O4 O 0.1084(3) 0.2403(2) 0.59304(4) 0.0567(5) Uani 1 1 d . . . . .
O6 O 0.5521(4) 0.7506(3) 0.54462(4) 0.0732(6) Uani 1 1 d . . . . .
O7 O 0.4232(4) 0.2045(3) 0.51265(4) 0.0818(7) Uani 1 1 d . . . . .
O32 O 0.8937(4) 0.7103(3) 0.54124(4) 0.0752(6) Uani 1 1 d . . . . .
N8 N 0.6729(4) 0.3602(3) 0.53559(4) 0.0557(6) Uani 1 1 d . . . . .
C9 C 0.6198(3) 0.6352(3) 0.61958(4) 0.0392(5) Uani 1 1 d . . . . .
C10 C 0.5177(3) 0.4269(3) 0.58031(4) 0.0373(5) Uani 1 1 d . . . . .
C11 C 0.7686(3) 0.6389(3) 0.66723(4) 0.0362(5) Uani 1 1 d . . . . .
H11 H 0.847517 0.740550 0.659704 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6841(3) 0.6819(3) 0.69766(4) 0.0362(5) Uani 1 1 d . . . . .
H12 H 0.592210 0.584228 0.703446 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5549(3) 0.8505(3) 0.69806(4) 0.0422(5) Uani 1 1 d . . . . .
H13 H 0.452885 0.841028 0.682007 0.051 Uiso 1 1 calc R U . . .
C14 C 1.0794(4) 0.4870(3) 0.68859(5) 0.0460(5) Uani 1 1 d . . . . .
H14 H 1.166442 0.588910 0.683335 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3994(4) 0.0341(3) 0.61920(5) 0.0491(6) Uani 1 1 d . . . . .
H15 H 0.502763 -0.009663 0.631631 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7025(5) 0.6632(4) 0.54878(5) 0.0537(7) Uani 1 1 d . . . . .
C17 C 0.3565(4) 0.3517(3) 0.55929(5) 0.0453(5) Uani 1 1 d . . . . .
H17 H 0.247259 0.437376 0.554370 0.054 Uiso 1 1 calc R U . . .
C18 C 0.8632(4) 0.6856(3) 0.71956(5) 0.0446(5) Uani 1 1 d . . . . .
H18A H 0.951993 0.786165 0.715126 0.053 Uiso 1 1 calc R U . . .
H18B H 0.808017 0.702072 0.739362 0.053 Uiso 1 1 calc R U . . .
C19 C 0.9027(4) 0.4776(3) 0.66655(5) 0.0437(5) Uani 1 1 d . . . . .
H19A H 0.959588 0.463269 0.646800 0.052 Uiso 1 1 calc R U . . .
H19B H 0.817968 0.374284 0.670849 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7030(4) 0.4758(3) 0.56053(5) 0.0439(5) Uani 1 1 d . . . . .
H20 H 0.834712 0.449382 0.570524 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4836(5) 0.2979(4) 0.53267(5) 0.0542(7) Uani 1 1 d . . . . .
C22 C 0.4430(4) 0.5704(3) 0.60112(4) 0.0402(5) Uani 1 1 d . . . . .
H22A H 0.385350 0.668011 0.589802 0.048 Uiso 1 1 calc R U . . .
H22B H 0.334321 0.523787 0.613831 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4587(4) 0.1268(3) 0.59182(5) 0.0433(5) Uani 1 1 d . . . . .
H23 H 0.540293 0.046153 0.579397 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9914(4) 0.5199(3) 0.71893(5) 0.0485(6) Uani 1 1 d . . . . .
H24A H 0.905715 0.419898 0.724745 0.058 Uiso 1 1 calc R U . . .
H24B H 1.104350 0.530228 0.733073 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2735(4) 0.1909(3) 0.57448(5) 0.0485(6) Uani 1 1 d . . . . .
H25 H 0.228667 0.101700 0.560058 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2050(4) 0.0123(4) 0.62635(6) 0.0559(6) Uani 1 1 d . . . . .
H26 H 0.172458 -0.057567 0.642686 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6787(4) 1.0174(3) 0.69278(6) 0.0538(6) Uani 1 1 d . . . . .
H27A H 0.755616 1.006243 0.674647 0.065 Uiso 1 1 calc R U . . .
H27B H 0.585720 1.116690 0.691393 0.065 Uiso 1 1 calc R U . . .
H27C H 0.773511 1.035506 0.708922 0.065 Uiso 1 1 calc R U . . .
C28 C 0.4342(4) 0.8695(4) 0.72668(5) 0.0562(6) Uani 1 1 d . . . . .
H28A H 0.355028 0.763647 0.730186 0.067 Uiso 1 1 calc R U . . .
H28B H 0.529509 0.887865 0.742768 0.067 Uiso 1 1 calc R U . . .
H28C H 0.341717 0.969049 0.725239 0.067 Uiso 1 1 calc R U . . .
C29 C 1.2135(5) 0.3243(4) 0.68761(7) 0.0628(7) Uani 1 1 d . . . . .
H29A H 1.266332 0.308307 0.667899 0.075 Uiso 1 1 calc R U . . .
H29B H 1.327673 0.337789 0.701136 0.075 Uiso 1 1 calc R U . . .
H29C H 1.132421 0.222703 0.693151 0.075 Uiso 1 1 calc R U . . .
C30 C 0.0343(4) 0.0949(4) 0.60936(6) 0.0621(7) Uani 1 1 d . . . . .
H30A H -0.025758 0.008270 0.595990 0.075 Uiso 1 1 calc R U . . .
H30B H -0.073861 0.134075 0.622838 0.075 Uiso 1 1 calc R U . . .
C31 C 0.9099(8) 0.8772(5) 0.52607(7) 0.1068(15) Uani 1 1 d . . . . .
H31A H 1.053165 0.900633 0.521488 0.128 Uiso 1 1 calc R U . . .
H31B H 0.830576 0.872577 0.508068 0.128 Uiso 1 1 calc R U . . .
H31C H 0.856722 0.969951 0.538511 0.128 Uiso 1 1 calc R U . . .
H33 H 0.760(5) 0.351(4) 0.5224(7) 0.071(10) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# 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 C9 1.340(2) . ?
O1 C11 1.464(2) . ?
O2 C10 1.437(3) . ?
O2 C23 1.448(3) . ?
O3 C9 1.200(3) . ?
O4 C25 1.417(3) . ?
O4 C30 1.419(3) . ?
O6 C16 1.197(4) . ?
O7 C21 1.222(3) . ?
O32 C16 1.337(3) . ?
O32 C31 1.452(4) . ?
N8 C21 1.324(4) . ?
N8 C20 1.452(3) . ?
N8 H33 0.83(3) . ?
C9 C22 1.507(3) . ?
C10 C22 1.528(3) . ?
C10 C17 1.531(3) . ?
C10 C20 1.549(3) . ?
C11 C19 1.507(3) . ?
C11 C12 1.529(3) . ?
C11 H11 0.9900 . ?
C12 C18 1.534(3) . ?
C12 C13 1.534(3) . ?
C12 H12 0.9900 . ?
C13 C27 1.524(3) . ?
C13 C28 1.530(3) . ?
C13 H13 0.9900 . ?
C14 C29 1.516(3) . ?
C14 C24 1.518(3) . ?
C14 C19 1.528(3) . ?
C14 H14 0.9900 . ?
C15 C26 1.314(4) . ?
C15 C23 1.486(3) . ?
C15 H15 0.9400 . ?
C16 C20 1.526(4) . ?
C17 C25 1.507(3) . ?
C17 C21 1.525(3) . ?
C17 H17 0.9900 . ?
C18 C24 1.513(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C23 C25 1.520(3) . ?
C23 H23 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25 0.9900 . ?
C26 C30 1.492(4) . ?
C26 H26 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?

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
C9 O1 C11 116.01(16) . . ?
C10 O2 C23 111.00(15) . . ?
C25 O4 C30 111.3(2) . . ?
C16 O32 C31 115.2(3) . . ?
C21 N8 C20 114.9(2) . . ?
C21 N8 H33 122(2) . . ?
C20 N8 H33 122(2) . . ?
O3 C9 O1 123.59(19) . . ?
O3 C9 C22 123.73(18) . . ?
O1 C9 C22 112.68(18) . . ?
O2 C10 C22 107.00(16) . . ?
O2 C10 C17 105.09(17) . . ?
C22 C10 C17 116.15(19) . . ?
O2 C10 C20 107.06(18) . . ?
C22 C10 C20 115.88(19) . . ?
C17 C10 C20 104.84(17) . . ?
O1 C11 C19 108.04(17) . . ?
O1 C11 C12 106.74(16) . . ?
C19 C11 C12 113.64(17) . . ?
O1 C11 H11 109.4 . . ?
C19 C11 H11 109.4 . . ?
C12 C11 H11 109.4 . . ?
C11 C12 C18 108.88(18) . . ?
C11 C12 C13 112.74(17) . . ?
C18 C12 C13 113.07(17) . . ?
C11 C12 H12 107.3 . . ?
C18 C12 H12 107.3 . . ?
C13 C12 H12 107.3 . . ?
C27 C13 C28 109.0(2) . . ?
C27 C13 C12 114.11(18) . . ?
C28 C13 C12 111.68(19) . . ?
C27 C13 H13 107.2 . . ?
C28 C13 H13 107.2 . . ?
C12 C13 H13 107.2 . . ?
C29 C14 C24 112.2(2) . . ?
C29 C14 C19 111.9(2) . . ?
C24 C14 C19 109.00(19) . . ?
C29 C14 H14 107.8 . . ?
C24 C14 H14 107.8 . . ?
C19 C14 H14 107.8 . . ?
C26 C15 C23 121.2(2) . . ?
C26 C15 H15 119.4 . . ?
C23 C15 H15 119.4 . . ?
O6 C16 O32 124.5(3) . . ?
O6 C16 C20 125.3(3) . . ?
O32 C16 C20 109.9(3) . . ?
C25 C17 C21 110.0(2) . . ?
C25 C17 C10 105.13(17) . . ?
C21 C17 C10 103.28(19) . . ?
C25 C17 H17 112.6 . . ?
C21 C17 H17 112.6 . . ?
C10 C17 H17 112.6 . . ?
C24 C18 C12 112.92(18) . . ?
C24 C18 H18A 109.0 . . ?
C12 C18 H18A 109.0 . . ?
C24 C18 H18B 109.0 . . ?
C12 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C11 C19 C14 112.44(18) . . ?
C11 C19 H19A 109.1 . . ?
C14 C19 H19A 109.1 . . ?
C11 C19 H19B 109.1 . . ?
C14 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
N8 C20 C16 106.98(18) . . ?
N8 C20 C10 101.90(19) . . ?
C16 C20 C10 115.4(2) . . ?
N8 C20 H20 110.7 . . ?
C16 C20 H20 110.7 . . ?
C10 C20 H20 110.7 . . ?
O7 C21 N8 125.6(3) . . ?
O7 C21 C17 125.3(3) . . ?
N8 C21 C17 109.00(19) . . ?
C9 C22 C10 109.90(18) . . ?
C9 C22 H22A 109.7 . . ?
C10 C22 H22A 109.7 . . ?
C9 C22 H22B 109.7 . . ?
C10 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O2 C23 C15 111.16(18) . . ?
O2 C23 C25 106.06(18) . . ?
C15 C23 C25 112.7(2) . . ?
O2 C23 H23 109.0 . . ?
C15 C23 H23 109.0 . . ?
C25 C23 H23 109.0 . . ?
C18 C24 C14 111.22(19) . . ?
C18 C24 H24A 109.4 . . ?
C14 C24 H24A 109.4 . . ?
C18 C24 H24B 109.4 . . ?
C14 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
O4 C25 C17 109.2(2) . . ?
O4 C25 C23 111.87(18) . . ?
C17 C25 C23 102.57(19) . . ?
O4 C25 H25 111.0 . . ?
C17 C25 H25 111.0 . . ?
C23 C25 H25 111.0 . . ?
C15 C26 C30 122.1(2) . . ?
C15 C26 H26 119.0 . . ?
C30 C26 H26 119.0 . . ?
C13 C27 H27A 109.5 . . ?
C13 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C13 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C28 H28A 109.5 . . ?
C13 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C13 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C29 H29A 109.5 . . ?
C14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C26 110.5(2) . . ?
O4 C30 H30A 109.5 . . ?
C26 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
O32 C31 H31A 109.5 . . ?
O32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C11 O1 C9 O3 -9.2(3) . . . . ?
C11 O1 C9 C22 170.03(17) . . . . ?
C23 O2 C10 C22 118.52(18) . . . . ?
C23 O2 C10 C17 -5.5(2) . . . . ?
C23 O2 C10 C20 -116.63(18) . . . . ?
C9 O1 C11 C19 -82.7(2) . . . . ?
C9 O1 C11 C12 154.71(18) . . . . ?
O1 C11 C12 C18 170.52(17) . . . . ?
C19 C11 C12 C18 51.5(2) . . . . ?
O1 C11 C12 C13 -63.2(2) . . . . ?
C19 C11 C12 C13 177.84(18) . . . . ?
C11 C12 C13 C27 -68.3(2) . . . . ?
C18 C12 C13 C27 55.8(2) . . . . ?
C11 C12 C13 C28 167.5(2) . . . . ?
C18 C12 C13 C28 -68.4(2) . . . . ?
C31 O32 C16 O6 -2.4(4) . . . . ?
C31 O32 C16 C20 172.1(2) . . . . ?
O2 C10 C17 C25 23.6(2) . . . . ?
C22 C10 C17 C25 -94.5(2) . . . . ?
C20 C10 C17 C25 136.3(2) . . . . ?
O2 C10 C17 C21 -91.7(2) . . . . ?
C22 C10 C17 C21 150.3(2) . . . . ?
C20 C10 C17 C21 21.0(2) . . . . ?
C11 C12 C18 C24 -53.4(2) . . . . ?
C13 C12 C18 C24 -179.52(18) . . . . ?
O1 C11 C19 C14 -172.75(18) . . . . ?
C12 C11 C19 C14 -54.5(3) . . . . ?
C29 C14 C19 C11 -179.8(2) . . . . ?
C24 C14 C19 C11 55.5(3) . . . . ?
C21 N8 C20 C16 -101.7(3) . . . . ?
C21 N8 C20 C10 19.8(3) . . . . ?
O6 C16 C20 N8 85.2(3) . . . . ?
O32 C16 C20 N8 -89.2(2) . . . . ?
O6 C16 C20 C10 -27.3(3) . . . . ?
O32 C16 C20 C10 158.28(19) . . . . ?
O2 C10 C20 N8 87.1(2) . . . . ?
C22 C10 C20 N8 -153.64(19) . . . . ?
C17 C10 C20 N8 -24.2(2) . . . . ?
O2 C10 C20 C16 -157.44(18) . . . . ?
C22 C10 C20 C16 -38.2(3) . . . . ?
C17 C10 C20 C16 91.3(2) . . . . ?
C20 N8 C21 O7 176.9(3) . . . . ?
C20 N8 C21 C17 -6.6(3) . . . . ?
C25 C17 C21 O7 54.8(3) . . . . ?
C10 C17 C21 O7 166.6(3) . . . . ?
C25 C17 C21 N8 -121.6(2) . . . . ?
C10 C17 C21 N8 -9.9(3) . . . . ?
O3 C9 C22 C10 61.2(3) . . . . ?
O1 C9 C22 C10 -118.0(2) . . . . ?
O2 C10 C22 C9 65.0(2) . . . . ?
C17 C10 C22 C9 -178.05(18) . . . . ?
C20 C10 C22 C9 -54.3(2) . . . . ?
C10 O2 C23 C15 -137.3(2) . . . . ?
C10 O2 C23 C25 -14.5(2) . . . . ?
C26 C15 C23 O2 119.5(3) . . . . ?
C26 C15 C23 C25 0.7(3) . . . . ?
C12 C18 C24 C14 58.2(3) . . . . ?
C29 C14 C24 C18 178.4(2) . . . . ?
C19 C14 C24 C18 -57.1(3) . . . . ?
C30 O4 C25 C17 -176.0(2) . . . . ?
C30 O4 C25 C23 -63.1(3) . . . . ?
C21 C17 C25 O4 -162.13(18) . . . . ?
C10 C17 C25 O4 87.3(2) . . . . ?
C21 C17 C25 C23 79.0(2) . . . . ?
C10 C17 C25 C23 -31.5(2) . . . . ?
O2 C23 C25 O4 -88.5(2) . . . . ?
C15 C23 C25 O4 33.3(3) . . . . ?
O2 C23 C25 C17 28.4(2) . . . . ?
C15 C23 C25 C17 150.2(2) . . . . ?
C23 C15 C26 C30 -6.7(4) . . . . ?
C25 O4 C30 C26 55.8(3) . . . . ?
C15 C26 C30 O4 -21.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O3 . . 3_556 2.780(3) 0.83(3) 1.96(3) 168(3) no

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