# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_200909irai
_database_code_depnum_ccdc_archive 'CCDC 2110682'
loop_
_audit_author_name
_audit_author_address
'Genta Kojya'
;Center for Research Advancement and Collaboration University of the Ryukyus Senbaru  Nishihara 
Japan
;
_audit_update_record             
;
2021-09-19 deposited with the CCDC.	2021-11-09 downloaded from the CCDC.
;
_audit_creation_date             2020-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H15 N O5'
_chemical_formula_sum            'C22 H15 N O5'
_chemical_formula_weight         373.35
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2293(2)
_cell_length_b                   10.0168(3)
_cell_length_c                   21.7870(6)
_cell_angle_alpha                79.927(2)
_cell_angle_beta                 88.945(2)
_cell_angle_gamma                89.730(2)
_cell_volume                     1767.95(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.101
_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            ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             776
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.849
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17007
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.849
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.134
_diffrn_reflns_theta_min         1.899
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.849
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6801
_reflns_number_total             9660
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         9660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.044
_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)+(0.0694P)²+0.0719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1504
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00C(H00C), C00W(H00W), C00X(H00X), C00Z(H00Z), C011(H011),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01F), C01B(H01B), C01C(H01G), C01D(H01D), C01E(H01H),
 C01G(H01I), C01H(H01J), C01I(H01K), C01J(H01L)
2.b Idealised Me refined as rotating group:
 C01F(H01A,H01C,H01E), C01K(H01M,H01N,H01O)
2.c Idealised tetrahedral OH refined as rotating group:
 O003(H003), O007(H007)
;
_atom_sites_solution_hydrogens   geom
_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 -0.35854(15) 0.55261(12) 0.43912(6) 0.0231(3) Uani 1 1 d . . . . .
O002 O 0.04917(15) 0.62574(12) 0.45824(5) 0.0198(3) Uani 1 1 d . . . . .
O003 O -0.53480(17) 1.28244(13) 0.19875(6) 0.0285(3) Uani 1 1 d . . . . .
H003 H -0.497085 1.355705 0.181993 0.043 Uiso 1 1 calc R U . . .
O004 O -0.41548(15) 1.16325(12) 0.00185(5) 0.0246(3) Uani 1 1 d . . . . .
O005 O -0.38551(16) 1.44680(12) 0.11988(6) 0.0261(3) Uani 1 1 d . . . . .
O006 O -0.05550(15) 0.87507(12) 0.36785(6) 0.0246(3) Uani 1 1 d . . . . .
O007 O -0.15713(16) 0.98869(12) 0.45479(6) 0.0249(3) Uani 1 1 d . . . . .
H007 H -0.102047 0.978122 0.424249 0.037 Uiso 1 1 calc R U . . .
O008 O -0.11157(17) 1.25097(14) 0.16155(6) 0.0306(3) Uani 1 1 d . . . . .
O009 O 0.28721(15) 0.71322(12) 0.41798(6) 0.0269(3) Uani 1 1 d . . . . .
O00A O -0.12393(18) 1.03335(13) 0.14914(6) 0.0341(3) Uani 1 1 d . . . . .
N00B N -0.43782(17) 0.65856(14) 0.51754(6) 0.0189(3) Uani 1 1 d . . . . .
H00B H -0.494214 0.588073 0.532788 0.023 Uiso 1 1 calc R U . . .
N00C N -0.52856(18) 1.01259(14) 0.07940(6) 0.0199(3) Uani 1 1 d . . . . .
H00C H -0.526703 0.953469 0.055133 0.024 Uiso 1 1 calc R U . . .
C00D C -0.5284(2) 1.19659(17) 0.15904(8) 0.0185(3) Uani 1 1 d . . . . .
C00E C -0.0304(2) 0.59495(16) 0.32881(8) 0.0184(3) Uani 1 1 d . . . . .
C00F C 0.1234(2) 0.58836(16) 0.35839(8) 0.0183(3) Uani 1 1 d . . . . .
C00G C -0.5996(2) 0.97524(17) 0.13744(8) 0.0183(3) Uani 1 1 d . . . . .
C00H C -0.4606(2) 1.13642(17) 0.05722(8) 0.0179(3) Uani 1 1 d . . . . .
C00I C -0.1539(2) 0.77987(16) 0.38369(8) 0.0190(4) Uani 1 1 d . . . . .
C00J C -0.4492(2) 1.22905(16) 0.10147(8) 0.0172(3) Uani 1 1 d . . . . .
C00K C -0.6056(2) 1.06744(18) 0.17864(8) 0.0200(4) Uani 1 1 d . . . . .
C00L C -0.1649(2) 0.67687(17) 0.34169(8) 0.0197(4) Uani 1 1 d . . . . .
C00M C -0.3618(2) 1.35836(17) 0.08666(8) 0.0196(4) Uani 1 1 d . . . . .
C00N C -0.3528(2) 0.65563(16) 0.46351(8) 0.0175(3) Uani 1 1 d . . . . .
C00O C -0.2501(2) 0.88135(16) 0.47247(8) 0.0184(3) Uani 1 1 d . . . . .
C00P C -0.2562(2) 0.77510(16) 0.43899(8) 0.0180(3) Uani 1 1 d . . . . .
C00Q C 0.1633(2) 0.65237(16) 0.41338(8) 0.0187(3) Uani 1 1 d . . . . .
C00R C -0.3447(2) 0.87916(17) 0.52851(8) 0.0196(4) Uani 1 1 d . . . . .
C00S C -0.1011(2) 1.16636(18) 0.12845(9) 0.0231(4) Uani 1 1 d . . . . .
C00T C -0.4406(2) 0.76501(17) 0.54957(8) 0.0183(3) Uani 1 1 d . . . . .
C00U C -0.2505(2) 1.39029(17) 0.03152(8) 0.0190(4) Uani 1 1 d . . . . .
C00V C -0.1180(2) 1.30661(17) 0.01852(8) 0.0195(4) Uani 1 1 d . . . . .
C00W C -0.5382(2) 0.75804(19) 0.60367(8) 0.0241(4) Uani 1 1 d . . . . .
H00W H -0.601812 0.681963 0.617791 0.029 Uiso 1 1 calc R U . . .
C00X C -0.6850(2) 1.03061(19) 0.23655(8) 0.0259(4) Uani 1 1 d . . . . .
H00X H -0.692020 1.092222 0.263855 0.031 Uiso 1 1 calc R U . . .
C00Y C -0.0551(2) 1.19403(17) 0.06101(8) 0.0215(4) Uani 1 1 d . . . . .
C00Z C -0.3076(2) 0.67584(19) 0.30995(8) 0.0257(4) Uani 1 1 d . . . . .
H00Z H -0.394316 0.728855 0.319526 0.031 Uiso 1 1 calc R U . . .
C010 C -0.0510(2) 0.51438(18) 0.28140(8) 0.0232(4) Uani 1 1 d . . . . .
C011 C -0.2876(2) 1.50624(17) -0.00987(9) 0.0228(4) Uani 1 1 d . . . . .
H011 H -0.367463 1.564480 0.000849 0.027 Uiso 1 1 calc R U . . .
C012 C -0.0405(2) 1.33864(18) -0.04119(8) 0.0225(4) Uani 1 1 d . . . . .
C013 C -0.1989(2) 0.5171(2) 0.24943(9) 0.0297(4) Uani 1 1 d . . . . .
H013 H -0.210688 0.464547 0.218604 0.036 Uiso 1 1 calc R U . . .
C014 C -0.4439(2) 0.97981(19) 0.61464(9) 0.0278(4) Uani 1 1 d . . . . .
H014 H -0.445876 1.051510 0.636607 0.033 Uiso 1 1 calc R U . . .
C015 C -0.5385(2) 0.86494(19) 0.63538(9) 0.0272(4) Uani 1 1 d . . . . .
H015 H -0.602673 0.860799 0.671235 0.033 Uiso 1 1 calc R U . . .
C016 C 0.2484(2) 0.51191(18) 0.33940(8) 0.0244(4) Uani 1 1 d . . . . .
H016 H 0.349673 0.513137 0.357552 0.029 Uiso 1 1 calc R U . . .
C017 C -0.6698(2) 0.84627(18) 0.15412(8) 0.0246(4) Uani 1 1 d . . . . .
H017 H -0.665836 0.784771 0.126712 0.030 Uiso 1 1 calc R U . . .
C018 C 0.2259(3) 0.43239(19) 0.29330(9) 0.0289(4) Uani 1 1 d . . . . .
H018 H 0.310925 0.380065 0.281699 0.035 Uiso 1 1 calc R U . . .
C019 C -0.3477(2) 0.98736(18) 0.56183(8) 0.0249(4) Uani 1 1 d . . . . .
H019 H -0.284638 1.063996 0.548184 0.030 Uiso 1 1 calc R U . . .
C01A C -0.7445(2) 0.8123(2) 0.21178(9) 0.0309(4) Uani 1 1 d . . . . .
H01F H -0.790644 0.726850 0.223351 0.037 Uiso 1 1 calc R U . . .
C01B C 0.0797(3) 0.43207(19) 0.26570(9) 0.0290(4) Uani 1 1 d . . . . .
H01B H 0.064356 0.377181 0.235997 0.035 Uiso 1 1 calc R U . . .
C01C C -0.0898(2) 1.45482(19) -0.08353(9) 0.0274(4) Uani 1 1 d . . . . .
H01G H -0.040474 1.474205 -0.122816 0.033 Uiso 1 1 calc R U . . .
C01D C -0.3251(2) 0.5967(2) 0.26348(9) 0.0322(5) Uani 1 1 d . . . . .
H01D H -0.422229 0.598148 0.242221 0.039 Uiso 1 1 calc R U . . .
C01E C -0.2074(2) 1.53813(19) -0.06784(9) 0.0274(4) Uani 1 1 d . . . . .
H01H H -0.234887 1.616326 -0.095443 0.033 Uiso 1 1 calc R U . . .
C01F C 0.0775(2) 0.67918(18) 0.51475(8) 0.0238(4) Uani 1 1 d . . . . .
H01A H 0.089319 0.775889 0.504750 0.036 Uiso 1 1 calc R U . . .
H01C H 0.174898 0.639923 0.533818 0.036 Uiso 1 1 calc R U . . .
H01E H -0.012905 0.657133 0.543134 0.036 Uiso 1 1 calc R U . . .
C01G C 0.0681(2) 1.11571(19) 0.04238(9) 0.0270(4) Uani 1 1 d . . . . .
H01I H 0.104413 1.040431 0.069956 0.032 Uiso 1 1 calc R U . . .
C01H C -0.7523(2) 0.9041(2) 0.25317(9) 0.0309(4) Uani 1 1 d . . . . .
H01J H -0.803028 0.879464 0.291972 0.037 Uiso 1 1 calc R U . . .
C01I C 0.0881(2) 1.2570(2) -0.05745(9) 0.0294(4) Uani 1 1 d . . . . .
H01K H 0.138161 1.279108 -0.096501 0.035 Uiso 1 1 calc R U . . .
C01J C 0.1398(2) 1.1469(2) -0.01715(10) 0.0316(5) Uani 1 1 d . . . . .
H01L H 0.222464 1.092487 -0.028973 0.038 Uiso 1 1 calc R U . . .
C01K C -0.1593(3) 0.9957(2) 0.21513(10) 0.0479(6) Uani 1 1 d . . . . .
H01M H -0.262859 1.032366 0.224619 0.072 Uiso 1 1 calc R U . . .
H01N H -0.076432 1.030967 0.238280 0.072 Uiso 1 1 calc R U . . .
H01O H -0.162023 0.898641 0.226306 0.072 Uiso 1 1 calc R U . . .


_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 C00N 1.2421(19) . ?
O002 C00Q 1.336(2) . ?
O002 C01F 1.4489(19) . ?
O003 H003 0.8200 . ?
O003 C00D 1.322(2) . ?
O004 C00H 1.2395(19) . ?
O005 C00M 1.251(2) . ?
O006 C00I 1.251(2) . ?
O007 H007 0.8200 . ?
O007 C00O 1.320(2) . ?
O008 C00S 1.207(2) . ?
O009 C00Q 1.205(2) . ?
O00A C00S 1.343(2) . ?
O00A C01K 1.446(2) . ?
N00B H00B 0.8600 . ?
N00B C00N 1.363(2) . ?
N00B C00T 1.372(2) . ?
N00C H00C 0.8600 . ?
N00C C00G 1.375(2) . ?
N00C C00H 1.368(2) . ?
C00D C00J 1.390(2) . ?
C00D C00K 1.437(2) . ?
C00E C00F 1.427(2) . ?
C00E C00L 1.428(2) . ?
C00E C010 1.430(2) . ?
C00F C00Q 1.496(2) . ?
C00F C016 1.380(2) . ?
C00G C00K 1.396(2) . ?
C00G C017 1.403(2) . ?
C00H C00J 1.455(2) . ?
C00I C00L 1.498(2) . ?
C00I C00P 1.451(2) . ?
C00J C00M 1.468(2) . ?
C00K C00X 1.401(2) . ?
C00L C00Z 1.374(2) . ?
C00M C00U 1.487(2) . ?
C00N C00P 1.456(2) . ?
C00O C00P 1.393(2) . ?
C00O C00R 1.433(2) . ?
C00R C00T 1.397(2) . ?
C00R C019 1.406(2) . ?
C00S C00Y 1.489(2) . ?
C00T C00W 1.406(2) . ?
C00U C00V 1.426(2) . ?
C00U C011 1.377(2) . ?
C00V C00Y 1.430(2) . ?
C00V C012 1.424(2) . ?
C00W H00W 0.9300 . ?
C00W C015 1.372(3) . ?
C00X H00X 0.9300 . ?
C00X C01H 1.372(3) . ?
C00Y C01G 1.377(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01D 1.401(3) . ?
C010 C013 1.411(3) . ?
C010 C01B 1.425(3) . ?
C011 H011 0.9300 . ?
C011 C01E 1.401(3) . ?
C012 C01C 1.416(3) . ?
C012 C01I 1.412(3) . ?
C013 H013 0.9300 . ?
C013 C01D 1.368(3) . ?
C014 H014 0.9300 . ?
C014 C015 1.396(3) . ?
C014 C019 1.376(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C018 1.402(3) . ?
C017 H017 0.9300 . ?
C017 C01A 1.377(2) . ?
C018 H018 0.9300 . ?
C018 C01B 1.355(3) . ?
C019 H019 0.9300 . ?
C01A H01F 0.9300 . ?
C01A C01H 1.396(3) . ?
C01B H01B 0.9300 . ?
C01C H01G 0.9300 . ?
C01C C01E 1.353(3) . ?
C01D H01D 0.9300 . ?
C01E H01H 0.9300 . ?
C01F H01A 0.9600 . ?
C01F H01C 0.9600 . ?
C01F H01E 0.9600 . ?
C01G H01I 0.9300 . ?
C01G C01J 1.400(3) . ?
C01H H01J 0.9300 . ?
C01I H01K 0.9300 . ?
C01I C01J 1.356(3) . ?
C01J H01L 0.9300 . ?
C01K H01M 0.9600 . ?
C01K H01N 0.9600 . ?
C01K H01O 0.9600 . ?

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
C00Q O002 C01F 116.24(14) . . ?
C00D O003 H003 109.5 . . ?
C00O O007 H007 109.5 . . ?
C00S O00A C01K 115.51(16) . . ?
C00N N00B H00B 117.4 . . ?
C00N N00B C00T 125.22(15) . . ?
C00T N00B H00B 117.4 . . ?
C00G N00C H00C 117.4 . . ?
C00H N00C H00C 117.4 . . ?
C00H N00C C00G 125.14(15) . . ?
O003 C00D C00J 121.67(16) . . ?
O003 C00D C00K 116.71(15) . . ?
C00J C00D C00K 121.61(15) . . ?
C00F C00E C00L 125.62(16) . . ?
C00F C00E C010 117.30(16) . . ?
C00L C00E C010 117.07(16) . . ?
C00E C00F C00Q 125.46(15) . . ?
C016 C00F C00E 120.60(16) . . ?
C016 C00F C00Q 113.83(16) . . ?
N00C C00G C00K 119.69(15) . . ?
N00C C00G C017 119.78(15) . . ?
C00K C00G C017 120.51(16) . . ?
O004 C00H N00C 119.17(15) . . ?
O004 C00H C00J 124.58(15) . . ?
N00C C00H C00J 116.23(15) . . ?
O006 C00I C00L 116.95(16) . . ?
O006 C00I C00P 120.45(16) . . ?
C00P C00I C00L 122.55(15) . . ?
C00D C00J C00H 119.09(15) . . ?
C00D C00J C00M 118.60(15) . . ?
C00H C00J C00M 122.27(15) . . ?
C00G C00K C00D 117.55(15) . . ?
C00G C00K C00X 119.23(16) . . ?
C00X C00K C00D 123.21(16) . . ?
C00E C00L C00I 122.89(15) . . ?
C00Z C00L C00E 120.66(17) . . ?
C00Z C00L C00I 116.03(16) . . ?
O005 C00M C00J 119.37(16) . . ?
O005 C00M C00U 118.60(15) . . ?
C00J C00M C00U 121.98(15) . . ?
O001 C00N N00B 119.32(15) . . ?
O001 C00N C00P 124.14(16) . . ?
N00B C00N C00P 116.52(15) . . ?
O007 C00O C00P 122.25(16) . . ?
O007 C00O C00R 116.36(15) . . ?
C00P C00O C00R 121.40(16) . . ?
C00I C00P C00N 121.15(15) . . ?
C00O C00P C00I 119.30(15) . . ?
C00O C00P C00N 119.26(16) . . ?
O002 C00Q C00F 111.34(14) . . ?
O009 C00Q O002 124.42(16) . . ?
O009 C00Q C00F 124.10(16) . . ?
C00T C00R C00O 117.79(15) . . ?
C00T C00R C019 119.25(17) . . ?
C019 C00R C00O 122.95(17) . . ?
O008 C00S O00A 123.42(17) . . ?
O008 C00S C00Y 125.03(16) . . ?
O00A C00S C00Y 111.51(16) . . ?
N00B C00T C00R 119.66(16) . . ?
N00B C00T C00W 119.94(16) . . ?
C00R C00T C00W 120.39(16) . . ?
C00V C00U C00M 124.46(15) . . ?
C011 C00U C00M 115.34(15) . . ?
C011 C00U C00V 120.13(16) . . ?
C00U C00V C00Y 125.21(16) . . ?
C012 C00V C00U 117.57(15) . . ?
C012 C00V C00Y 117.22(16) . . ?
C00T C00W H00W 120.4 . . ?
C015 C00W C00T 119.13(18) . . ?
C015 C00W H00W 120.4 . . ?
C00K C00X H00X 119.8 . . ?
C01H C00X C00K 120.32(18) . . ?
C01H C00X H00X 119.8 . . ?
C00V C00Y C00S 122.73(16) . . ?
C01G C00Y C00S 116.48(16) . . ?
C01G C00Y C00V 120.29(17) . . ?
C00L C00Z H00Z 119.3 . . ?
C00L C00Z C01D 121.42(18) . . ?
C01D C00Z H00Z 119.3 . . ?
C013 C010 C00E 120.55(17) . . ?
C013 C010 C01B 119.68(17) . . ?
C01B C010 C00E 119.76(17) . . ?
C00U C011 H011 119.4 . . ?
C00U C011 C01E 121.24(17) . . ?
C01E C011 H011 119.4 . . ?
C01C C012 C00V 119.73(16) . . ?
C01I C012 C00V 120.15(17) . . ?
C01I C012 C01C 120.10(17) . . ?
C010 C013 H013 119.8 . . ?
C01D C013 C010 120.47(18) . . ?
C01D C013 H013 119.8 . . ?
C015 C014 H014 119.9 . . ?
C019 C014 H014 119.9 . . ?
C019 C014 C015 120.24(17) . . ?
C00W C015 C014 121.02(18) . . ?
C00W C015 H015 119.5 . . ?
C014 C015 H015 119.5 . . ?
C00F C016 H016 119.3 . . ?
C00F C016 C018 121.34(18) . . ?
C018 C016 H016 119.3 . . ?
C00G C017 H017 120.6 . . ?
C01A C017 C00G 118.85(17) . . ?
C01A C017 H017 120.6 . . ?
C016 C018 H018 120.1 . . ?
C01B C018 C016 119.75(18) . . ?
C01B C018 H018 120.1 . . ?
C00R C019 H019 120.0 . . ?
C014 C019 C00R 119.96(18) . . ?
C014 C019 H019 120.0 . . ?
C017 C01A H01F 119.4 . . ?
C017 C01A C01H 121.13(18) . . ?
C01H C01A H01F 119.4 . . ?
C010 C01B H01B 119.4 . . ?
C018 C01B C010 121.12(17) . . ?
C018 C01B H01B 119.4 . . ?
C012 C01C H01G 119.4 . . ?
C01E C01C C012 121.15(17) . . ?
C01E C01C H01G 119.4 . . ?
C00Z C01D H01D 120.1 . . ?
C013 C01D C00Z 119.83(18) . . ?
C013 C01D H01D 120.1 . . ?
C011 C01E H01H 120.1 . . ?
C01C C01E C011 119.79(17) . . ?
C01C C01E H01H 120.1 . . ?
O002 C01F H01A 109.5 . . ?
O002 C01F H01C 109.5 . . ?
O002 C01F H01E 109.5 . . ?
H01A C01F H01C 109.5 . . ?
H01A C01F H01E 109.5 . . ?
H01C C01F H01E 109.5 . . ?
C00Y C01G H01I 119.3 . . ?
C00Y C01G C01J 121.46(18) . . ?
C01J C01G H01I 119.3 . . ?
C00X C01H C01A 119.94(17) . . ?
C00X C01H H01J 120.0 . . ?
C01A C01H H01J 120.0 . . ?
C012 C01I H01K 119.4 . . ?
C01J C01I C012 121.19(18) . . ?
C01J C01I H01K 119.4 . . ?
C01G C01J H01L 120.2 . . ?
C01I C01J C01G 119.56(18) . . ?
C01I C01J H01L 120.2 . . ?
O00A C01K H01M 109.5 . . ?
O00A C01K H01N 109.5 . . ?
O00A C01K H01O 109.5 . . ?
H01M C01K H01N 109.5 . . ?
H01M C01K H01O 109.5 . . ?
H01N C01K H01O 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
O001 C00N C00P C00I -1.8(3) . . . . ?
O001 C00N C00P C00O -175.64(16) . . . . ?
O003 C00D C00J C00H -173.69(16) . . . . ?
O003 C00D C00J C00M 4.1(3) . . . . ?
O003 C00D C00K C00G -179.77(15) . . . . ?
O003 C00D C00K C00X 0.0(3) . . . . ?
O004 C00H C00J C00D 169.16(16) . . . . ?
O004 C00H C00J C00M -8.6(3) . . . . ?
O005 C00M C00U C00V 128.63(18) . . . . ?
O005 C00M C00U C011 -54.5(2) . . . . ?
O006 C00I C00L C00E 61.2(2) . . . . ?
O006 C00I C00L C00Z -111.37(19) . . . . ?
O006 C00I C00P C00N -170.49(15) . . . . ?
O006 C00I C00P C00O 3.4(2) . . . . ?
O007 C00O C00P C00I 1.8(3) . . . . ?
O007 C00O C00P C00N 175.76(15) . . . . ?
O007 C00O C00R C00T -178.05(15) . . . . ?
O007 C00O C00R C019 3.5(3) . . . . ?
O008 C00S C00Y C00V -43.3(3) . . . . ?
O008 C00S C00Y C01G 128.6(2) . . . . ?
O00A C00S C00Y C00V 139.15(17) . . . . ?
O00A C00S C00Y C01G -49.0(2) . . . . ?
N00B C00N C00P C00I 176.50(14) . . . . ?
N00B C00N C00P C00O 2.6(2) . . . . ?
N00B C00T C00W C015 179.47(16) . . . . ?
N00C C00G C00K C00D -3.2(2) . . . . ?
N00C C00G C00K C00X 177.05(16) . . . . ?
N00C C00G C017 C01A -178.10(17) . . . . ?
N00C C00H C00J C00D -9.8(2) . . . . ?
N00C C00H C00J C00M 172.45(15) . . . . ?
C00D C00J C00M O005 -13.7(2) . . . . ?
C00D C00J C00M C00U 169.00(15) . . . . ?
C00D C00K C00X C01H -178.11(18) . . . . ?
C00E C00F C00Q O002 47.6(2) . . . . ?
C00E C00F C00Q O009 -136.49(18) . . . . ?
C00E C00F C016 C018 -3.8(3) . . . . ?
C00E C00L C00Z C01D -1.0(3) . . . . ?
C00E C010 C013 C01D -0.2(3) . . . . ?
C00E C010 C01B C018 -2.5(3) . . . . ?
C00F C00E C00L C00I 7.3(3) . . . . ?
C00F C00E C00L C00Z 179.58(17) . . . . ?
C00F C00E C010 C013 -179.06(16) . . . . ?
C00F C00E C010 C01B 0.1(2) . . . . ?
C00F C016 C018 C01B 1.3(3) . . . . ?
C00G N00C C00H O004 -172.47(16) . . . . ?
C00G N00C C00H C00J 6.6(3) . . . . ?
C00G C00K C00X C01H 1.7(3) . . . . ?
C00G C017 C01A C01H 0.5(3) . . . . ?
C00H N00C C00G C00K -0.1(3) . . . . ?
C00H N00C C00G C017 178.05(16) . . . . ?
C00H C00J C00M O005 164.10(16) . . . . ?
C00H C00J C00M C00U -13.2(3) . . . . ?
C00I C00L C00Z C01D 171.76(17) . . . . ?
C00J C00D C00K C00G -0.5(3) . . . . ?
C00J C00D C00K C00X 179.29(16) . . . . ?
C00J C00M C00U C00V -54.0(2) . . . . ?
C00J C00M C00U C011 122.83(18) . . . . ?
C00K C00D C00J C00H 7.1(3) . . . . ?
C00K C00D C00J C00M -175.10(15) . . . . ?
C00K C00G C017 C01A 0.0(3) . . . . ?
C00K C00X C01H C01A -1.2(3) . . . . ?
C00L C00E C00F C00Q 8.2(3) . . . . ?
C00L C00E C00F C016 -175.86(16) . . . . ?
C00L C00E C010 C013 -0.1(2) . . . . ?
C00L C00E C010 C01B 179.02(16) . . . . ?
C00L C00I C00P C00N 12.3(2) . . . . ?
C00L C00I C00P C00O -173.85(15) . . . . ?
C00L C00Z C01D C013 0.7(3) . . . . ?
C00M C00U C00V C00Y -11.6(3) . . . . ?
C00M C00U C00V C012 169.34(15) . . . . ?
C00M C00U C011 C01E -170.94(16) . . . . ?
C00N N00B C00T C00R -3.2(3) . . . . ?
C00N N00B C00T C00W 177.53(16) . . . . ?
C00O C00R C00T N00B 1.9(2) . . . . ?
C00O C00R C00T C00W -178.87(15) . . . . ?
C00O C00R C019 C014 178.63(16) . . . . ?
C00P C00I C00L C00E -121.43(18) . . . . ?
C00P C00I C00L C00Z 66.0(2) . . . . ?
C00P C00O C00R C00T 1.6(2) . . . . ?
C00P C00O C00R C019 -176.82(16) . . . . ?
C00Q C00F C016 C018 172.60(16) . . . . ?
C00R C00O C00P C00I -177.86(15) . . . . ?
C00R C00O C00P C00N -3.9(3) . . . . ?
C00R C00T C00W C015 0.2(3) . . . . ?
C00S C00Y C01G C01J -169.26(17) . . . . ?
C00T N00B C00N O001 179.26(15) . . . . ?
C00T N00B C00N C00P 0.9(2) . . . . ?
C00T C00R C019 C014 0.2(3) . . . . ?
C00T C00W C015 C014 0.1(3) . . . . ?
C00U C00V C00Y C00S -11.8(3) . . . . ?
C00U C00V C00Y C01G 176.60(17) . . . . ?
C00U C00V C012 C01C 3.7(2) . . . . ?
C00U C00V C012 C01I -178.05(16) . . . . ?
C00U C011 C01E C01C -0.8(3) . . . . ?
C00V C00U C011 C01E 6.0(3) . . . . ?
C00V C00Y C01G C01J 2.8(3) . . . . ?
C00V C012 C01C C01E 1.4(3) . . . . ?
C00V C012 C01I C01J 0.3(3) . . . . ?
C00Y C00V C012 C01C -175.45(16) . . . . ?
C00Y C00V C012 C01I 2.8(2) . . . . ?
C00Y C01G C01J C01I 0.4(3) . . . . ?
C010 C00E C00F C00Q -172.94(15) . . . . ?
C010 C00E C00F C016 3.0(2) . . . . ?
C010 C00E C00L C00I -171.56(15) . . . . ?
C010 C00E C00L C00Z 0.7(2) . . . . ?
C010 C013 C01D C00Z -0.1(3) . . . . ?
C011 C00U C00V C00Y 171.71(16) . . . . ?
C011 C00U C00V C012 -7.4(2) . . . . ?
C012 C00V C00Y C00S 167.25(16) . . . . ?
C012 C00V C00Y C01G -4.3(2) . . . . ?
C012 C01C C01E C011 -3.0(3) . . . . ?
C012 C01I C01J C01G -2.0(3) . . . . ?
C013 C010 C01B C018 176.64(18) . . . . ?
C015 C014 C019 C00R 0.1(3) . . . . ?
C016 C00F C00Q O002 -128.54(16) . . . . ?
C016 C00F C00Q O009 47.3(2) . . . . ?
C016 C018 C01B C010 1.8(3) . . . . ?
C017 C00G C00K C00D 178.74(16) . . . . ?
C017 C00G C00K C00X -1.1(3) . . . . ?
C017 C01A C01H C00X 0.1(3) . . . . ?
C019 C00R C00T N00B -179.64(15) . . . . ?
C019 C00R C00T C00W -0.4(3) . . . . ?
C019 C014 C015 C00W -0.3(3) . . . . ?
C01B C010 C013 C01D -179.34(18) . . . . ?
C01C C012 C01I C01J 178.54(18) . . . . ?
C01F O002 C00Q O009 2.3(2) . . . . ?
C01F O002 C00Q C00F 178.12(13) . . . . ?
C01I C012 C01C C01E -176.82(18) . . . . ?
C01K O00A C00S O008 -1.3(3) . . . . ?
C01K O00A C00S C00Y 176.35(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
