# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_3527
_database_code_depnum_ccdc_archive 'CCDC 2192056'
loop_
_audit_author_name
_audit_author_address
'Naokazu Yoshikawa'
;Ichijo high school
Japan
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2024-05-07 downloaded from the CCDC.
;
_audit_creation_date             2022-07-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H24 N2 O6'
_chemical_formula_sum            'C31 H24 N2 O6'
_chemical_formula_weight         520.52
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.4391(3)
_cell_length_b                   15.3129(6)
_cell_length_c                   10.5379(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.299(3)
_cell_angle_gamma                90
_cell_volume                     1193.17(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.466
_cell_measurement_theta_min      4.221
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            coloress
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6209
_diffrn_reflns_point_group_measured_fraction_full 0.695
_diffrn_reflns_point_group_measured_fraction_max 0.657
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.466
_diffrn_reflns_theta_min         4.221
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.319
_reflns_Friedel_fraction_full    0.367
_reflns_Friedel_fraction_max     0.331
_reflns_number_gt                2948
_reflns_number_total             3207
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         3207
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.011
_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)+(0.0964P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1338
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
O001 O 0.5347(4) 0.62120(19) 0.0469(2) 0.0382(6) Uani 1 1 d . . . . .
O002 O 0.9219(4) 0.5639(2) 0.0732(3) 0.0417(7) Uani 1 1 d . . . . .
O003 O 0.7596(4) 0.43745(18) 0.3635(2) 0.0378(6) Uani 1 1 d . . . . .
O004 O 0.2484(4) 0.48745(19) 0.2850(3) 0.0392(6) Uani 1 1 d . . . . .
O005 O -0.0437(4) 0.2276(2) 0.2361(3) 0.0461(7) Uani 1 1 d . . . . .
N006 N 0.6461(4) 0.5302(2) 0.2059(3) 0.0291(6) Uani 1 1 d . . . . .
O007 O 0.8021(4) 0.4851(2) -0.0948(3) 0.0502(8) Uani 1 1 d . . . . .
N008 N 0.1178(4) 0.3530(2) 0.2608(3) 0.0311(6) Uani 1 1 d . . . . .
C009 C 0.6878(4) 0.5079(2) 0.3343(3) 0.0286(7) Uani 1 1 d . . . . .
C00A C 0.1029(4) 0.3434(2) 0.5278(3) 0.0281(7) Uani 1 1 d . . . . .
C00B C 0.0361(4) 0.2736(2) 0.4488(3) 0.0296(7) Uani 1 1 d . . . . .
C00C C 0.1008(4) 0.3372(3) 0.6614(3) 0.0324(7) Uani 1 1 d . . . . .
C00D C 0.1834(4) 0.4244(2) 0.3352(3) 0.0305(7) Uani 1 1 d . . . . .
C00E C 0.5633(4) 0.6083(2) 0.1615(3) 0.0305(7) Uani 1 1 d . . . . .
C00F C 0.1719(4) 0.4198(2) 0.4738(3) 0.0288(7) Uani 1 1 d . . . . .
C00G C 0.6407(4) 0.5712(2) 0.4297(3) 0.0299(7) Uani 1 1 d . . . . .
C00H C 0.0293(5) 0.2807(3) 0.3094(4) 0.0330(8) Uani 1 1 d . . . . .
C00I C 0.5190(4) 0.6714(2) 0.2589(3) 0.0303(7) Uani 1 1 d . . . . .
C00J C 0.5552(5) 0.6510(2) 0.3895(3) 0.0295(7) Uani 1 1 d . . . . .
C00K C 0.2239(5) 0.4838(3) 0.6835(4) 0.0405(9) Uani 1 1 d . . . . .
C00L C 0.5081(5) 0.7115(3) 0.4824(4) 0.0350(8) Uani 1 1 d . . . . .
C00M C 0.4298(5) 0.7928(3) 0.4402(4) 0.0388(9) Uani 1 1 d . . . . .
C00N C 0.2328(5) 0.4879(3) 0.5513(4) 0.0330(7) Uani 1 1 d . . . . .
C00O C 0.1268(5) 0.3553(3) 0.1216(3) 0.0340(8) Uani 1 1 d . . . . .
C00P C 0.1604(5) 0.4108(3) 0.7371(3) 0.0381(9) Uani 1 1 d . . . . .
C00Q C 0.6862(5) 0.4671(3) 0.1077(3) 0.0330(8) Uani 1 1 d . . . . .
C00R C 0.4436(5) 0.7503(3) 0.2219(4) 0.0351(8) Uani 1 1 d . . . . .
C00S C 0.8041(5) 0.5072(3) 0.0140(3) 0.0347(8) Uani 1 1 d . . . . .
C00T C 0.6784(5) 0.5530(3) 0.5579(3) 0.0350(8) Uani 1 1 d . . . . .
C00U C 0.4010(5) 0.8116(3) 0.3137(4) 0.0401(9) Uani 1 1 d . . . . .
C00V C 0.2856(5) 0.3016(3) 0.0822(3) 0.0319(7) Uani 1 1 d . . . . .
C00W C 0.5167(5) 0.4208(3) 0.0473(3) 0.0335(7) Uani 1 1 d . . . . .
C00X C -0.0241(5) 0.1981(3) 0.5023(4) 0.0351(8) Uani 1 1 d . . . . .
C00Y C 0.6270(6) 0.6116(3) 0.6500(4) 0.0434(9) Uani 1 1 d . . . . .
C00Z C -0.0190(5) 0.1904(3) 0.6351(4) 0.0377(8) Uani 1 1 d . . . . .
C010 C 0.0401(5) 0.2584(3) 0.7131(4) 0.0374(8) Uani 1 1 d . . . . .
C011 C 0.5414(5) 0.6886(3) 0.6125(4) 0.0416(9) Uani 1 1 d . . . . .
C012 C 0.4698(5) 0.3417(3) 0.1249(3) 0.0319(7) Uani 1 1 d . . . . .
C013 C 1.0543(6) 0.6007(4) -0.0016(5) 0.0531(12) Uani 1 1 d . . . . .
H00E H 0.537(6) 0.405(3) -0.040(4) 0.042(12) Uiso 1 1 d . . . . .
H00C H 0.265(4) 0.296(3) -0.020(3) 0.019(8) Uiso 1 1 d . . . . .
H00Y H 0.649(6) 0.598(3) 0.732(5) 0.038(11) Uiso 1 1 d . . . . .
H01A H 0.467(5) 0.354(3) 0.221(4) 0.029(10) Uiso 1 1 d . . . . .
H01C H 1.144(4) 0.643(2) 0.031(3) 0.006(7) Uiso 1 1 d . . . . .
H00Z H -0.051(7) 0.138(4) 0.676(5) 0.058(15) Uiso 1 1 d . . . . .
H00A H 0.133(5) 0.417(3) 0.100(4) 0.027(10) Uiso 1 1 d . . . . .
H00D H 0.274(6) 0.240(3) 0.117(4) 0.042(12) Uiso 1 1 d . . . . .
H00R H 0.422(7) 0.769(4) 0.123(5) 0.061(15) Uiso 1 1 d . . . . .
H010 H 0.048(6) 0.251(3) 0.807(5) 0.043(12) Uiso 1 1 d . . . . .
H01D H 0.994(7) 0.641(4) -0.081(5) 0.056(14) Uiso 1 1 d . . . . .
H00P H 0.157(6) 0.408(3) 0.834(4) 0.033(10) Uiso 1 1 d . . . . .
H00B H 0.013(6) 0.331(3) 0.084(4) 0.035(10) Uiso 1 1 d . . . . .
H00X H -0.068(6) 0.150(4) 0.447(5) 0.045(13) Uiso 1 1 d . . . . .
H00K H 0.249(6) 0.539(4) 0.740(5) 0.052(14) Uiso 1 1 d . . . . .
H00Q H 0.760(5) 0.420(3) 0.159(4) 0.027(9) Uiso 1 1 d . . . . .
H00T H 0.749(6) 0.493(3) 0.586(5) 0.044(12) Uiso 1 1 d . . . . .
H00M H 0.407(7) 0.834(4) 0.512(5) 0.058(15) Uiso 1 1 d . . . . .
H00F H 0.421(6) 0.467(3) 0.042(4) 0.040(12) Uiso 1 1 d . . . . .
H00N H 0.272(5) 0.538(3) 0.513(4) 0.033(10) Uiso 1 1 d . . . . .
H01B H 0.562(6) 0.289(3) 0.117(4) 0.040(12) Uiso 1 1 d . . . . .
H011 H 0.489(6) 0.731(3) 0.673(4) 0.039(11) Uiso 1 1 d . . . . .
H00U H 0.340(6) 0.868(4) 0.279(4) 0.046(13) Uiso 1 1 d . . . . .
H01E H 1.121(13) 0.546(8) -0.032(10) 0.14(3) Uiso 1 1 d . . . . .


_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
O001 C00E 1.219(4) . ?
O002 C00S 1.339(5) . ?
O002 C013 1.442(5) . ?
O003 C009 1.228(5) . ?
O004 C00D 1.226(4) . ?
O005 C00H 1.209(5) . ?
N006 C009 1.397(4) . ?
N006 C00E 1.401(5) . ?
N006 C00Q 1.471(4) . ?
O007 C00S 1.194(5) . ?
N008 C00D 1.401(5) . ?
N008 C00H 1.412(5) . ?
N008 C00O 1.477(4) . ?
C009 C00G 1.466(5) . ?
C00A C00B 1.411(5) . ?
C00A C00C 1.414(5) . ?
C00A C00F 1.421(5) . ?
C00B C00H 1.468(5) . ?
C00B C00X 1.382(5) . ?
C00C C00P 1.423(5) . ?
C00C C010 1.418(5) . ?
C00D C00F 1.474(4) . ?
C00E C00I 1.473(5) . ?
C00F C00N 1.371(5) . ?
C00G C00J 1.420(5) . ?
C00G C00T 1.378(5) . ?
C00I C00J 1.407(5) . ?
C00I C00R 1.371(5) . ?
C00J C00L 1.420(5) . ?
C00K C00N 1.404(6) . ?
C00K C00P 1.360(6) . ?
C00K H00K 1.04(6) . ?
C00L C00M 1.425(6) . ?
C00L C011 1.410(5) . ?
C00M C00U 1.358(6) . ?
C00M H00M 1.02(6) . ?
C00N H00N 0.93(5) . ?
C00O C00V 1.533(5) . ?
C00O H00A 0.98(5) . ?
C00O H00B 0.97(4) . ?
C00P H00P 1.03(4) . ?
C00Q C00S 1.520(5) . ?
C00Q C00W 1.524(6) . ?
C00Q H00Q 1.03(4) . ?
C00R C00U 1.408(5) . ?
C00R H00R 1.07(5) . ?
C00T C00Y 1.405(6) . ?
C00T H00T 1.09(5) . ?
C00U H00U 1.02(5) . ?
C00V C012 1.524(5) . ?
C00V H00C 1.07(3) . ?
C00V H00D 1.02(5) . ?
C00W C012 1.522(5) . ?
C00W H00E 0.98(5) . ?
C00W H00F 1.00(5) . ?
C00X C00Z 1.401(5) . ?
C00X H00X 0.98(5) . ?
C00Y C011 1.376(7) . ?
C00Y H00Y 0.89(5) . ?
C00Z C010 1.369(6) . ?
C00Z H00Z 0.95(6) . ?
C010 H010 0.99(5) . ?
C011 H011 1.02(5) . ?
C012 H01A 1.03(4) . ?
C012 H01B 1.07(5) . ?
C013 H01C 0.97(3) . ?
C013 H01D 1.10(6) . ?
C013 H01E 1.05(11) . ?

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
C00S O002 C013 116.8(4) . . ?
C009 N006 C00E 125.1(3) . . ?
C009 N006 C00Q 118.7(3) . . ?
C00E N006 C00Q 116.2(3) . . ?
C00D N008 C00H 123.8(3) . . ?
C00D N008 C00O 119.1(3) . . ?
C00H N008 C00O 116.9(3) . . ?
O003 C009 N006 120.1(3) . . ?
O003 C009 C00G 122.7(3) . . ?
N006 C009 C00G 117.3(3) . . ?
C00B C00A C00C 119.7(3) . . ?
C00B C00A C00F 120.5(3) . . ?
C00C C00A C00F 119.9(3) . . ?
C00A C00B C00H 120.3(3) . . ?
C00X C00B C00A 120.1(3) . . ?
C00X C00B C00H 119.6(3) . . ?
C00A C00C C00P 117.9(3) . . ?
C00A C00C C010 118.6(3) . . ?
C010 C00C C00P 123.5(3) . . ?
O004 C00D N008 120.2(3) . . ?
O004 C00D C00F 122.2(3) . . ?
N008 C00D C00F 117.5(3) . . ?
O001 C00E N006 119.5(3) . . ?
O001 C00E C00I 123.8(3) . . ?
N006 C00E C00I 116.8(3) . . ?
C00A C00F C00D 119.9(3) . . ?
C00N C00F C00A 119.9(3) . . ?
C00N C00F C00D 120.2(3) . . ?
C00J C00G C009 119.8(3) . . ?
C00T C00G C009 120.0(3) . . ?
C00T C00G C00J 120.2(3) . . ?
O005 C00H N008 119.3(3) . . ?
O005 C00H C00B 123.6(3) . . ?
N008 C00H C00B 117.0(3) . . ?
C00J C00I C00E 120.2(3) . . ?
C00R C00I C00E 119.7(3) . . ?
C00R C00I C00J 120.1(3) . . ?
C00I C00J C00G 120.9(3) . . ?
C00I C00J C00L 119.6(3) . . ?
C00L C00J C00G 119.4(3) . . ?
C00N C00K H00K 120(3) . . ?
C00P C00K C00N 120.4(4) . . ?
C00P C00K H00K 119(3) . . ?
C00J C00L C00M 118.6(3) . . ?
C011 C00L C00J 118.6(4) . . ?
C011 C00L C00M 122.9(4) . . ?
C00L C00M H00M 114(3) . . ?
C00U C00M C00L 120.4(4) . . ?
C00U C00M H00M 125(3) . . ?
C00F C00N C00K 120.5(4) . . ?
C00F C00N H00N 118(3) . . ?
C00K C00N H00N 122(3) . . ?
N008 C00O C00V 112.1(3) . . ?
N008 C00O H00A 105(2) . . ?
N008 C00O H00B 105(3) . . ?
C00V C00O H00A 113(2) . . ?
C00V C00O H00B 111(3) . . ?
H00A C00O H00B 110(4) . . ?
C00C C00P H00P 119(3) . . ?
C00K C00P C00C 121.3(3) . . ?
C00K C00P H00P 120(3) . . ?
N006 C00Q C00S 111.6(3) . . ?
N006 C00Q C00W 112.2(3) . . ?
N006 C00Q H00Q 103(2) . . ?
C00S C00Q C00W 115.2(3) . . ?
C00S C00Q H00Q 109(2) . . ?
C00W C00Q H00Q 105(2) . . ?
C00I C00R C00U 120.5(4) . . ?
C00I C00R H00R 122(3) . . ?
C00U C00R H00R 118(3) . . ?
O002 C00S C00Q 110.7(3) . . ?
O007 C00S O002 124.7(3) . . ?
O007 C00S C00Q 124.2(4) . . ?
C00G C00T C00Y 120.4(4) . . ?
C00G C00T H00T 118(3) . . ?
C00Y C00T H00T 121(3) . . ?
C00M C00U C00R 120.7(4) . . ?
C00M C00U H00U 123(3) . . ?
C00R C00U H00U 116(3) . . ?
C00O C00V H00C 106.5(19) . . ?
C00O C00V H00D 108(3) . . ?
C012 C00V C00O 113.5(3) . . ?
C012 C00V H00C 110.4(18) . . ?
C012 C00V H00D 112(3) . . ?
H00C C00V H00D 106(3) . . ?
C00Q C00W H00E 107(3) . . ?
C00Q C00W H00F 104(3) . . ?
C012 C00W C00Q 111.9(3) . . ?
C012 C00W H00E 112(3) . . ?
C012 C00W H00F 113(3) . . ?
H00E C00W H00F 108(4) . . ?
C00B C00X C00Z 120.2(4) . . ?
C00B C00X H00X 120(3) . . ?
C00Z C00X H00X 120(3) . . ?
C00T C00Y H00Y 119(3) . . ?
C011 C00Y C00T 120.0(4) . . ?
C011 C00Y H00Y 121(3) . . ?
C00X C00Z H00Z 123(3) . . ?
C010 C00Z C00X 120.5(4) . . ?
C010 C00Z H00Z 117(3) . . ?
C00C C010 H010 120(3) . . ?
C00Z C010 C00C 120.8(3) . . ?
C00Z C010 H010 119(3) . . ?
C00L C011 H011 115(3) . . ?
C00Y C011 C00L 121.2(4) . . ?
C00Y C011 H011 124(3) . . ?
C00V C012 H01A 105(2) . . ?
C00V C012 H01B 104(2) . . ?
C00W C012 C00V 114.4(3) . . ?
C00W C012 H01A 114(2) . . ?
C00W C012 H01B 111(2) . . ?
H01A C012 H01B 107(3) . . ?
O002 C013 H01C 123.7(19) . . ?
O002 C013 H01D 113(3) . . ?
O002 C013 H01E 103(6) . . ?
H01C C013 H01D 96(4) . . ?
H01C C013 H01E 108(5) . . ?
H01D C013 H01E 113(6) . . ?

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
O001 C00E C00I C00J 179.5(3) . . . . ?
O001 C00E C00I C00R -1.0(5) . . . . ?
O003 C009 C00G C00J -179.0(3) . . . . ?
O003 C009 C00G C00T 0.6(5) . . . . ?
O004 C00D C00F C00A -177.1(3) . . . . ?
O004 C00D C00F C00N 0.9(5) . . . . ?
N006 C009 C00G C00J 0.4(4) . . . . ?
N006 C009 C00G C00T -180.0(3) . . . . ?
N006 C00E C00I C00J -1.8(4) . . . . ?
N006 C00E C00I C00R 177.7(3) . . . . ?
N006 C00Q C00S O002 35.1(4) . . . . ?
N006 C00Q C00S O007 -151.1(4) . . . . ?
N006 C00Q C00W C012 -85.2(4) . . . . ?
N008 C00D C00F C00A 2.4(4) . . . . ?
N008 C00D C00F C00N -179.5(3) . . . . ?
N008 C00O C00V C012 -69.6(4) . . . . ?
C009 N006 C00E O001 179.3(3) . . . . ?
C009 N006 C00E C00I 0.6(4) . . . . ?
C009 N006 C00Q C00S -125.1(3) . . . . ?
C009 N006 C00Q C00W 103.9(3) . . . . ?
C009 C00G C00J C00I -1.7(4) . . . . ?
C009 C00G C00J C00L 179.3(3) . . . . ?
C009 C00G C00T C00Y -177.3(3) . . . . ?
C00A C00B C00H O005 -171.8(3) . . . . ?
C00A C00B C00H N008 9.9(4) . . . . ?
C00A C00B C00X C00Z -0.1(5) . . . . ?
C00A C00C C00P C00K -2.4(5) . . . . ?
C00A C00C C010 C00Z -1.4(5) . . . . ?
C00A C00F C00N C00K -1.4(5) . . . . ?
C00B C00A C00C C00P -176.8(3) . . . . ?
C00B C00A C00C C010 3.3(5) . . . . ?
C00B C00A C00F C00D -3.4(4) . . . . ?
C00B C00A C00F C00N 178.6(3) . . . . ?
C00B C00X C00Z C010 2.1(5) . . . . ?
C00C C00A C00B C00H 177.1(3) . . . . ?
C00C C00A C00B C00X -2.6(4) . . . . ?
C00C C00A C00F C00D 176.7(3) . . . . ?
C00C C00A C00F C00N -1.4(5) . . . . ?
C00D N008 C00H O005 170.4(3) . . . . ?
C00D N008 C00H C00B -11.2(5) . . . . ?
C00D N008 C00O C00V 101.1(4) . . . . ?
C00D C00F C00N C00K -179.4(3) . . . . ?
C00E N006 C009 O003 179.5(3) . . . . ?
C00E N006 C009 C00G 0.1(4) . . . . ?
C00E N006 C00Q C00S 56.6(4) . . . . ?
C00E N006 C00Q C00W -74.4(4) . . . . ?
C00E C00I C00J C00G 2.4(4) . . . . ?
C00E C00I C00J C00L -178.6(3) . . . . ?
C00E C00I C00R C00U -179.8(3) . . . . ?
C00F C00A C00B C00H -2.9(4) . . . . ?
C00F C00A C00B C00X 177.4(3) . . . . ?
C00F C00A C00C C00P 3.2(5) . . . . ?
C00F C00A C00C C010 -176.7(3) . . . . ?
C00G C00J C00L C00M 177.2(3) . . . . ?
C00G C00J C00L C011 -2.6(5) . . . . ?
C00G C00T C00Y C011 -1.3(5) . . . . ?
C00H N008 C00D O004 -175.3(3) . . . . ?
C00H N008 C00D C00F 5.2(4) . . . . ?
C00H N008 C00O C00V -83.8(4) . . . . ?
C00H C00B C00X C00Z -179.8(3) . . . . ?
C00I C00J C00L C00M -1.8(5) . . . . ?
C00I C00J C00L C011 178.3(3) . . . . ?
C00I C00R C00U C00M -1.5(5) . . . . ?
C00J C00G C00T C00Y 2.3(5) . . . . ?
C00J C00I C00R C00U -0.3(5) . . . . ?
C00J C00L C00M C00U 0.1(5) . . . . ?
C00J C00L C011 C00Y 3.7(5) . . . . ?
C00L C00M C00U C00R 1.6(5) . . . . ?
C00M C00L C011 C00Y -176.1(3) . . . . ?
C00N C00K C00P C00C -0.3(6) . . . . ?
C00O N008 C00D O004 -0.5(5) . . . . ?
C00O N008 C00D C00F 179.9(3) . . . . ?
C00O N008 C00H O005 -4.5(5) . . . . ?
C00O N008 C00H C00B 173.9(3) . . . . ?
C00O C00V C012 C00W -75.0(4) . . . . ?
C00P C00C C010 C00Z 178.7(4) . . . . ?
C00P C00K C00N C00F 2.2(6) . . . . ?
C00Q N006 C009 O003 1.4(4) . . . . ?
C00Q N006 C009 C00G -178.1(3) . . . . ?
C00Q N006 C00E O001 -2.4(5) . . . . ?
C00Q N006 C00E C00I 178.8(3) . . . . ?
C00Q C00W C012 C00V 170.3(3) . . . . ?
C00R C00I C00J C00G -177.1(3) . . . . ?
C00R C00I C00J C00L 2.0(5) . . . . ?
C00S C00Q C00W C012 145.7(3) . . . . ?
C00T C00G C00J C00I 178.7(3) . . . . ?
C00T C00G C00J C00L -0.4(5) . . . . ?
C00T C00Y C011 C00L -1.8(6) . . . . ?
C00W C00Q C00S O002 164.5(3) . . . . ?
C00W C00Q C00S O007 -21.7(5) . . . . ?
C00X C00B C00H O005 7.9(5) . . . . ?
C00X C00B C00H N008 -170.4(3) . . . . ?
C00X C00Z C010 C00C -1.3(5) . . . . ?
C010 C00C C00P C00K 177.5(3) . . . . ?
C011 C00L C00M C00U 179.9(3) . . . . ?
C013 O002 C00S O007 0.4(6) . . . . ?
C013 O002 C00S C00Q 174.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
