# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2448262'
loop_
_audit_author_name
_audit_author_address
'Harada S.'
;Chiba univ
Japan
;
_audit_update_record             
;
2025-05-02 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
s.harada@faculty.chiba-u.jp
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H23 N O5'
_chemical_formula_sum            'C24 H23 N O5'
_chemical_formula_weight         405.43
_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      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                   8.1618(2)
_cell_length_b                   11.0202(3)
_cell_length_c                   12.1858(3)
_cell_angle_alpha                80.226(6)
_cell_angle_beta                 71.038(5)
_cell_angle_gamma                81.929(6)
_cell_volume                     1017.24(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8888
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      136.370
_cell_measurement_theta_min      7.740
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_preparation       As-Grown
_exptl_crystal_recrystallization_method 'Batch Method'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11746
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.186
_diffrn_reflns_theta_min         3.870
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.000
_diffrn_detector_type            'Rigaku Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku VariMax RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    1.0
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'MicroMax 007'
_diffrn_source_voltage           40.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2920
_reflns_number_total             3652
_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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3652
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.057
_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)+(0.0579P)²+0.1884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1165
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O5-C00O \\sim O5A-C00O
 with sigma of 0.02
 O5-C00U \\sim O5A-C00U
 with sigma of 0.02
 O5-C00U \\sim O5-C00V
 with sigma of 0.02
 O4-C00O \\sim O4A-C00O
 with sigma of 0.02
 O4-O5A \\sim O4A-O5A
 with sigma of 0.02
 O4-C00V \\sim O4A-C00V
 with sigma of 0.02
3. Others
 Sof(O5A)=1-FVAR(1)
 Sof(O5)=FVAR(1)
 Sof(C00V)=Sof(H00X)=Sof(H00Y)=Sof(H)=1-FVAR(2)
 Sof(C00U)=Sof(H00U)=Sof(H00V)=Sof(H00W)=FVAR(2)
 Sof(O4A)=1-FVAR(3)
 Sof(O4)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C00J(H00J)
4.b Secondary CH2 refined with riding coordinates:
 C00I(H00C,H00D)
4.c Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00E(H00E), C00F(H00F), C00H(H00H), C00L(H00L),
 C00M(H00M), C00N(H00N), C00Q(H00Q), C00R(H00R), C00S(H00S)
4.d Idealised Me refined as rotating group:
 C00P(H00G,H00I,H00K), C00T(H00O,H00P,H00T), C00U(H00U,H00V,H00W), C00V(H00X,
 H00Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.09025(15) 0.69353(11) 0.50523(11) 0.0320(3) Uani 1 1 d . . . . .
O002 O 0.33633(17) 0.10486(11) 0.20934(10) 0.0348(3) Uani 1 1 d . . . . .
O003 O 0.41042(17) 0.11714(11) 0.36815(11) 0.0379(3) Uani 1 1 d . . . . .
N004 N 0.68564(17) 0.63046(12) 0.36315(12) 0.0231(3) Uani 1 1 d . . . . .
O4 O 0.1064(14) 0.3912(14) 0.1599(11) 0.046(2) Uani 0.49(3) 1 d D . P A 1
O5 O 0.3978(9) 0.3569(11) 0.0827(9) 0.0300(16) Uani 0.49(3) 1 d D . P A 1
C007 C 0.4276(2) 0.56417(15) 0.37873(14) 0.0229(4) Uani 1 1 d . . . . .
C008 C 0.3962(2) 0.67273(14) 0.43757(14) 0.0230(4) Uani 1 1 d . . . . .
C009 C 0.6100(2) 0.54129(15) 0.33273(14) 0.0221(4) Uani 1 1 d . . . . .
C00A C 0.6894(2) 0.44269(14) 0.27085(13) 0.0232(4) Uani 1 1 d . . . . .
H00A H 0.812409 0.429058 0.240548 0.028 Uiso 1 1 calc R U . . .
C00B C 0.5583(2) 0.70754(15) 0.42509(14) 0.0237(4) Uani 1 1 d . . . . .
H00B H 0.577638 0.776084 0.455747 0.028 Uiso 1 1 calc R U . . .
C00C C 0.2286(2) 0.73191(15) 0.49996(14) 0.0251(4) Uani 1 1 d . . . . .
C00D C 0.9435(2) 0.71271(14) 0.20868(14) 0.0240(4) Uani 1 1 d . . . . .
C00E C 0.3217(2) 0.48299(15) 0.36311(14) 0.0245(4) Uani 1 1 d . . . . .
H00E H 0.198621 0.495290 0.394339 0.029 Uiso 1 1 calc R U . . .
C00F C 0.5819(2) 0.36556(15) 0.25535(14) 0.0251(4) Uani 1 1 d . . . . .
H00F H 0.632147 0.297921 0.212584 0.030 Uiso 1 1 calc R U . . .
C00G C 0.3995(2) 0.38439(15) 0.30128(14) 0.0253(4) Uani 1 1 d . . . . .
C00H C 0.2304(2) 0.84052(15) 0.55643(14) 0.0259(4) Uani 1 1 d . . . . .
H00H H 0.338403 0.859370 0.560132 0.031 Uiso 1 1 calc R U . . .
C00I C 0.8715(2) 0.64134(15) 0.32934(14) 0.0241(4) Uani 1 1 d . . . . .
H00C H 0.933353 0.557390 0.331029 0.029 Uiso 1 1 calc R U . . .
H00D H 0.895356 0.683133 0.387608 0.029 Uiso 1 1 calc R U . . .
C00J C 0.2864(2) 0.30070(15) 0.27578(15) 0.0270(4) Uani 1 1 d . . . . .
H00J H 0.168077 0.309693 0.334250 0.032 Uiso 1 1 calc R U . . .
C00K C 0.3545(2) 0.16600(15) 0.28989(15) 0.0258(4) Uani 1 1 d . . . . .
C00L C 0.0882(2) 0.91256(15) 0.60200(14) 0.0272(4) Uani 1 1 d . . . . .
H00L H -0.019036 0.892600 0.598014 0.033 Uiso 1 1 calc R U . . .
C00M C 0.8386(2) 0.76868(15) 0.14144(15) 0.0293(4) Uani 1 1 d . . . . .
H00M H 0.716394 0.764038 0.171631 0.035 Uiso 1 1 calc R U . . .
C00N C 1.1220(2) 0.72198(16) 0.16333(16) 0.0315(4) Uani 1 1 d . . . . .
H00N H 1.195691 0.685005 0.208593 0.038 Uiso 1 1 calc R U . . .
C00O C 0.2680(3) 0.34819(17) 0.1557(2) 0.0384(5) Uani 1 1 d D . . . .
C00P C 0.0849(3) 1.02275(17) 0.65910(16) 0.0349(5) Uani 1 1 d . . . . .
H00G H 0.041024 1.096818 0.616369 0.052 Uiso 1 1 calc R U . . .
H00I H 0.202874 1.032380 0.658233 0.052 Uiso 1 1 calc R U . . .
H00K H 0.008573 1.011445 0.740217 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.9099(3) 0.83152(17) 0.03042(16) 0.0363(5) Uani 1 1 d . . . . .
H00Q H 0.836603 0.868966 -0.014997 0.044 Uiso 1 1 calc R U . . .
C00R C 1.1931(3) 0.78481(17) 0.05254(16) 0.0378(5) Uani 1 1 d . . . . .
H00R H 1.315179 0.790210 0.022222 0.045 Uiso 1 1 calc R U . . .
C00S C 1.0873(3) 0.83949(17) -0.01382(16) 0.0385(5) Uani 1 1 d . . . . .
H00S H 1.136295 0.882455 -0.089654 0.046 Uiso 1 1 calc R U . . .
C00T C 0.3960(3) -0.02612(17) 0.2199(2) 0.0491(6) Uani 1 1 d . . . . .
H00O H 0.377012 -0.063501 0.158077 0.074 Uiso 1 1 calc R U . . .
H00P H 0.330897 -0.067002 0.296585 0.074 Uiso 1 1 calc R U . . .
H00T H 0.520338 -0.036058 0.212114 0.074 Uiso 1 1 calc R U . . .
C00U C 0.3795(5) 0.4256(3) -0.0254(3) 0.0310(10) Uani 0.498(4) 1 d . . P A 1
H00U H 0.492077 0.421661 -0.086897 0.046 Uiso 0.498(4) 1 calc R U P A 1
H00V H 0.339632 0.512014 -0.014107 0.046 Uiso 0.498(4) 1 calc R U P A 1
H00W H 0.294317 0.389685 -0.048432 0.046 Uiso 0.498(4) 1 calc R U P A 1
O5A O 0.1441(14) 0.4184(8) 0.1418(9) 0.0281(17) Uani 0.51(3) 1 d D . P A 2
C00V C 0.1343(5) 0.4787(3) 0.0246(3) 0.0329(11) Uani 0.502(4) 1 d . . P A 2
H00X H 0.242936 0.515950 -0.019317 0.049 Uiso 0.502(4) 1 calc R U P A 2
H00Y H 0.036704 0.543092 0.034610 0.049 Uiso 0.502(4) 1 calc R U P A 2
H H 0.116822 0.416709 -0.018473 0.049 Uiso 0.502(4) 1 calc R U P A 2
O4A O 0.3995(8) 0.3230(9) 0.0536(9) 0.0298(16) Uani 0.51(3) 1 d D . P A 2


_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 C00C 1.240(2) . ?
O002 C00K 1.337(2) . ?
O002 C00T 1.455(2) . ?
O003 C00K 1.203(2) . ?
N004 C009 1.388(2) . ?
N004 C00B 1.353(2) . ?
N004 C00I 1.454(2) . ?
O4 C00O 1.325(10) . ?
O5 C00O 1.145(8) . ?
O5 C00U 1.445(7) . ?
C007 C008 1.448(2) . ?
C007 C009 1.413(2) . ?
C007 C00E 1.402(2) . ?
C008 C00B 1.383(2) . ?
C008 C00C 1.455(2) . ?
C009 C00A 1.390(2) . ?
C00A H00A 0.9500 . ?
C00A C00F 1.378(2) . ?
C00B H00B 0.9500 . ?
C00C C00H 1.482(2) . ?
C00D C00I 1.517(2) . ?
C00D C00M 1.386(2) . ?
C00D C00N 1.392(2) . ?
C00E H00E 0.9500 . ?
C00E C00G 1.387(2) . ?
C00F H00F 0.9500 . ?
C00F C00G 1.408(2) . ?
C00G C00J 1.524(2) . ?
C00H H00H 0.9500 . ?
C00H C00L 1.326(2) . ?
C00I H00C 0.9900 . ?
C00I H00D 0.9900 . ?
C00J H00J 1.0000 . ?
C00J C00K 1.512(2) . ?
C00J C00O 1.516(3) . ?
C00L H00L 0.9500 . ?
C00L C00P 1.492(2) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.390(2) . ?
C00N H00N 0.9500 . ?
C00N C00R 1.388(2) . ?
C00O O5A 1.224(9) . ?
C00O O4A 1.395(9) . ?
C00P H00G 0.9800 . ?
C00P H00I 0.9800 . ?
C00P H00K 0.9800 . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.381(3) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.381(3) . ?
C00S H00S 0.9500 . ?
C00T H00O 0.9800 . ?
C00T H00P 0.9800 . ?
C00T H00T 0.9800 . ?
C00U H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00U H00W 0.9800 . ?
O5A C00V 1.491(11) . ?
C00V H00X 0.9800 . ?
C00V H00Y 0.9800 . ?
C00V H 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
C00K O002 C00T 115.00(14) . . ?
C009 N004 C00I 125.09(13) . . ?
C00B N004 C009 108.92(14) . . ?
C00B N004 C00I 125.95(14) . . ?
C00O O5 C00U 113.2(5) . . ?
C009 C007 C008 106.37(14) . . ?
C00E C007 C008 134.85(16) . . ?
C00E C007 C009 118.75(15) . . ?
C007 C008 C00C 127.21(15) . . ?
C00B C008 C007 106.13(14) . . ?
C00B C008 C00C 126.64(15) . . ?
N004 C009 C007 107.96(14) . . ?
N004 C009 C00A 129.20(15) . . ?
C00A C009 C007 122.83(15) . . ?
C009 C00A H00A 121.4 . . ?
C00F C00A C009 117.11(15) . . ?
C00F C00A H00A 121.4 . . ?
N004 C00B C008 110.61(14) . . ?
N004 C00B H00B 124.7 . . ?
C008 C00B H00B 124.7 . . ?
O001 C00C C008 121.44(15) . . ?
O001 C00C C00H 121.41(15) . . ?
C008 C00C C00H 117.14(15) . . ?
C00M C00D C00I 122.60(15) . . ?
C00M C00D C00N 118.61(16) . . ?
C00N C00D C00I 118.79(15) . . ?
C007 C00E H00E 120.5 . . ?
C00G C00E C007 118.90(16) . . ?
C00G C00E H00E 120.5 . . ?
C00A C00F H00F 119.1 . . ?
C00A C00F C00G 121.72(15) . . ?
C00G C00F H00F 119.1 . . ?
C00E C00G C00F 120.69(16) . . ?
C00E C00G C00J 119.63(15) . . ?
C00F C00G C00J 119.56(15) . . ?
C00C C00H H00H 118.5 . . ?
C00L C00H C00C 123.02(16) . . ?
C00L C00H H00H 118.5 . . ?
N004 C00I C00D 113.52(13) . . ?
N004 C00I H00C 108.9 . . ?
N004 C00I H00D 108.9 . . ?
C00D C00I H00C 108.9 . . ?
C00D C00I H00D 108.9 . . ?
H00C C00I H00D 107.7 . . ?
C00G C00J H00J 107.5 . . ?
C00K C00J C00G 112.09(14) . . ?
C00K C00J H00J 107.5 . . ?
C00K C00J C00O 113.90(15) . . ?
C00O C00J C00G 108.11(14) . . ?
C00O C00J H00J 107.5 . . ?
O002 C00K C00J 112.37(15) . . ?
O003 C00K O002 123.35(15) . . ?
O003 C00K C00J 124.17(16) . . ?
C00H C00L H00L 117.7 . . ?
C00H C00L C00P 124.57(17) . . ?
C00P C00L H00L 117.7 . . ?
C00D C00M H00M 119.6 . . ?
C00D C00M C00Q 120.87(18) . . ?
C00Q C00M H00M 119.6 . . ?
C00D C00N H00N 119.7 . . ?
C00R C00N C00D 120.52(18) . . ?
C00R C00N H00N 119.7 . . ?
O4 C00O C00J 112.7(6) . . ?
O5 C00O O4 132.1(7) . . ?
O5 C00O C00J 114.0(4) . . ?
O5A C00O C00J 122.5(5) . . ?
O5A C00O O4A 115.7(6) . . ?
O4A C00O C00J 121.6(3) . . ?
C00L C00P H00G 109.5 . . ?
C00L C00P H00I 109.5 . . ?
C00L C00P H00K 109.5 . . ?
H00G C00P H00I 109.5 . . ?
H00G C00P H00K 109.5 . . ?
H00I C00P H00K 109.5 . . ?
C00M C00Q H00Q 120.0 . . ?
C00S C00Q C00M 119.95(19) . . ?
C00S C00Q H00Q 120.0 . . ?
C00N C00R H00R 119.9 . . ?
C00S C00R C00N 120.28(18) . . ?
C00S C00R H00R 119.9 . . ?
C00Q C00S H00S 120.1 . . ?
C00R C00S C00Q 119.76(18) . . ?
C00R C00S H00S 120.1 . . ?
O002 C00T H00O 109.5 . . ?
O002 C00T H00P 109.5 . . ?
O002 C00T H00T 109.5 . . ?
H00O C00T H00P 109.5 . . ?
H00O C00T H00T 109.5 . . ?
H00P C00T H00T 109.5 . . ?
O5 C00U H00U 109.5 . . ?
O5 C00U H00V 109.5 . . ?
O5 C00U H00W 109.5 . . ?
H00U C00U H00V 109.5 . . ?
H00U C00U H00W 109.5 . . ?
H00V C00U H00W 109.5 . . ?
C00O O5A C00V 123.3(8) . . ?
O5A C00V H00X 109.5 . . ?
O5A C00V H00Y 109.5 . . ?
O5A C00V H 109.5 . . ?
H00X C00V H00Y 109.5 . . ?
H00X C00V H 109.5 . . ?
H00Y C00V H 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 C00C C00H C00L -9.1(3) . . . . ?
N004 C009 C00A C00F 178.37(15) . . . . ?
C007 C008 C00B N004 0.46(18) . . . . ?
C007 C008 C00C O001 -2.2(3) . . . . ?
C007 C008 C00C C00H 178.16(15) . . . . ?
C007 C009 C00A C00F -0.1(2) . . . . ?
C007 C00E C00G C00F 0.3(2) . . . . ?
C007 C00E C00G C00J -175.57(14) . . . . ?
C008 C007 C009 N004 0.62(17) . . . . ?
C008 C007 C009 C00A 179.37(15) . . . . ?
C008 C007 C00E C00G -178.85(17) . . . . ?
C008 C00C C00H C00L 170.57(16) . . . . ?
C009 N004 C00B C008 -0.07(19) . . . . ?
C009 N004 C00I C00D 84.07(19) . . . . ?
C009 C007 C008 C00B -0.65(17) . . . . ?
C009 C007 C008 C00C -179.24(15) . . . . ?
C009 C007 C00E C00G -1.1(2) . . . . ?
C009 C00A C00F C00G -0.8(2) . . . . ?
C00A C00F C00G C00E 0.7(3) . . . . ?
C00A C00F C00G C00J 176.58(15) . . . . ?
C00B N004 C009 C007 -0.36(18) . . . . ?
C00B N004 C009 C00A -179.00(16) . . . . ?
C00B N004 C00I C00D -93.25(18) . . . . ?
C00B C008 C00C O001 179.53(16) . . . . ?
C00B C008 C00C C00H -0.1(2) . . . . ?
C00C C008 C00B N004 179.05(15) . . . . ?
C00C C00H C00L C00P -179.78(16) . . . . ?
C00D C00M C00Q C00S -0.5(3) . . . . ?
C00D C00N C00R C00S 0.3(3) . . . . ?
C00E C007 C008 C00B 177.25(18) . . . . ?
C00E C007 C008 C00C -1.3(3) . . . . ?
C00E C007 C009 N004 -177.69(14) . . . . ?
C00E C007 C009 C00A 1.1(2) . . . . ?
C00E C00G C00J C00K -139.61(16) . . . . ?
C00E C00G C00J C00O 94.04(19) . . . . ?
C00F C00G C00J C00K 44.5(2) . . . . ?
C00F C00G C00J C00O -81.9(2) . . . . ?
C00G C00J C00K O002 -142.09(15) . . . . ?
C00G C00J C00K O003 41.6(2) . . . . ?
C00G C00J C00O O4 -113.9(7) . . . . ?
C00G C00J C00O O5 55.2(8) . . . . ?
C00G C00J C00O O5A -95.0(7) . . . . ?
C00G C00J C00O O4A 79.2(6) . . . . ?
C00I N004 C009 C007 -178.06(14) . . . . ?
C00I N004 C009 C00A 3.3(3) . . . . ?
C00I N004 C00B C008 177.61(14) . . . . ?
C00I C00D C00M C00Q -178.91(15) . . . . ?
C00I C00D C00N C00R 178.98(15) . . . . ?
C00J C00O O5A C00V 172.0(6) . . . . ?
C00K C00J C00O O4 120.9(7) . . . . ?
C00K C00J C00O O5 -70.1(8) . . . . ?
C00K C00J C00O O5A 139.7(6) . . . . ?
C00K C00J C00O O4A -46.1(6) . . . . ?
C00M C00D C00I N004 4.1(2) . . . . ?
C00M C00D C00N C00R -0.7(2) . . . . ?
C00M C00Q C00S C00R 0.1(3) . . . . ?
C00N C00D C00I N004 -175.64(14) . . . . ?
C00N C00D C00M C00Q 0.8(2) . . . . ?
C00N C00R C00S C00Q 0.0(3) . . . . ?
C00O C00J C00K O002 -18.9(2) . . . . ?
C00O C00J C00K O003 164.76(17) . . . . ?
C00T O002 C00K O003 -2.4(3) . . . . ?
C00T O002 C00K C00J -178.68(15) . . . . ?
C00U O5 C00O O4 -1.5(12) . . . . ?
C00U O5 C00O C00J -167.8(6) . . . . ?
O4A C00O O5A C00V -2.6(9) . . . . ?

_olex2_exptl_crystal_mounting_method 'MiTeGen MicroLoops'
_olex2_submission_special_instructions 'No special instructions were received'
