# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_86_8
_database_code_depnum_ccdc_archive 'CCDC 2471507'
loop_
_audit_author_name
_audit_author_address
'hongzhi Zhuang'
;Jinan University
China
;
_audit_update_record             
;
2025-07-10 deposited with the CCDC.	2026-05-11 downloaded from the CCDC.
;
_audit_creation_date             2025-07-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H32 N2 O5'
_chemical_formula_sum            'C31 H32 N2 O5'
_chemical_formula_weight         512.58
_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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2948(3)
_cell_length_b                   13.5305(5)
_cell_length_c                   24.0231(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.712(2)
_cell_angle_gamma                90
_cell_volume                     2690.52(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      68.122
_cell_measurement_theta_min      3.688
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0938 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.8931.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53611
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.265
_diffrn_reflns_theta_min         3.687
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4572
_reflns_number_total             4890
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+1.2047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1003
_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.a Ternary CH refined with riding coordinates:
 C00I(H00I)
2.b Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00B), C00Q(H00M,H00N)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00F(H00F), C00L(H00L), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00Y(H00Z), C00Z(H00), C010(H010), C011(H011)
2.d Idealised Me refined as rotating group:
 C00M(H00C,H00E,H00G), C00P(H00H,H00J,H00K), C00W(H00O,H00P,H00Q), C00X(H00W,
 H00X,H00Y), C012(H01A,H01B,H01C)
;
_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 0.53040(11) 0.73754(7) 0.51167(4) 0.0278(2) Uani 1 1 d . . . . .
O002 O 0.67016(11) 0.52992(8) 0.75497(4) 0.0304(2) Uani 1 1 d . . . . .
O003 O 0.77775(11) 0.68182(8) 0.49168(4) 0.0330(2) Uani 1 1 d . . . . .
O004 O 0.52161(12) 0.72455(8) 0.62665(4) 0.0335(2) Uani 1 1 d . . . . .
N005 N 0.65016(12) 0.62026(8) 0.56597(4) 0.0227(2) Uani 1 1 d . . . . .
O006 O 0.78649(13) 0.59330(9) 0.83186(4) 0.0427(3) Uani 1 1 d . . . . .
N007 N 0.58395(13) 0.56681(9) 0.70380(4) 0.0258(3) Uani 1 1 d . . . . .
C008 C 0.77667(15) 0.51329(10) 0.62974(5) 0.0231(3) Uani 1 1 d . . . . .
C009 C 0.74475(15) 0.53187(10) 0.57315(5) 0.0221(3) Uani 1 1 d . . . . .
C00A C 0.78864(15) 0.46580(10) 0.53232(5) 0.0243(3) Uani 1 1 d . . . . .
C00B C 0.66212(16) 0.68311(10) 0.51908(5) 0.0252(3) Uani 1 1 d . . . . .
C00C C 0.60904(15) 0.65616(10) 0.61820(5) 0.0246(3) Uani 1 1 d . . . . .
C00D C 0.86413(15) 0.43091(10) 0.64775(6) 0.0266(3) Uani 1 1 d . . . . .
H00D H 0.886473 0.419442 0.685637 0.032 Uiso 1 1 calc R U . . .
C00E C 0.70308(15) 0.59351(10) 0.66323(5) 0.0237(3) Uani 1 1 d . . . . .
C00F C 0.87889(16) 0.38424(10) 0.55181(6) 0.0269(3) Uani 1 1 d . . . . .
H00F H 0.914816 0.339992 0.525694 0.032 Uiso 1 1 calc R U . . .
C00G C 0.91100(16) 0.73534(10) 0.65898(6) 0.0275(3) Uani 1 1 d . . . . .
C00H C 0.34442(16) 0.47472(11) 0.72807(5) 0.0275(3) Uani 1 1 d . . . . .
C00I C 0.83641(16) 0.65819(11) 0.69519(5) 0.0266(3) Uani 1 1 d . . . . .
H00I H 0.923972 0.612667 0.706958 0.032 Uiso 1 1 calc R U . . .
C00J C 0.47258(17) 0.48713(11) 0.68665(6) 0.0301(3) Uani 1 1 d . . . . .
H00A H 0.532266 0.425866 0.683906 0.036 Uiso 1 1 calc R U . . .
H00B H 0.421509 0.501947 0.650139 0.036 Uiso 1 1 calc R U . . .
C00K C 0.91832(16) 0.36525(10) 0.60817(6) 0.0278(3) Uani 1 1 d . . . . .
C00L C 1.04326(17) 0.70917(11) 0.62916(6) 0.0311(3) Uani 1 1 d . . . . .
H00L H 1.083896 0.645173 0.631953 0.037 Uiso 1 1 calc R U . . .
C00M C 0.73890(18) 0.47488(11) 0.47097(6) 0.0306(3) Uani 1 1 d . . . . .
H00C H 0.635012 0.506181 0.466438 0.046 Uiso 1 1 calc R U . . .
H00E H 0.733001 0.410286 0.454438 0.046 Uiso 1 1 calc R U . . .
H00G H 0.817046 0.513952 0.453033 0.046 Uiso 1 1 calc R U . . .
C00N C 0.74059(17) 0.60705(12) 0.78417(6) 0.0324(3) Uani 1 1 d . . . . .
C00O C 0.51461(18) 0.80651(10) 0.46307(6) 0.0297(3) Uani 1 1 d . . . . .
C00P C 0.50871(19) 0.74549(12) 0.40984(6) 0.0344(3) Uani 1 1 d . . . . .
H00H H 0.612586 0.716150 0.405616 0.052 Uiso 1 1 calc R U . . .
H00J H 0.480816 0.787387 0.378438 0.052 Uiso 1 1 calc R U . . .
H00K H 0.429007 0.694389 0.411867 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.76821(18) 0.69685(12) 0.74923(6) 0.0331(3) Uani 1 1 d . . . . .
H00M H 0.844537 0.741278 0.768618 0.040 Uiso 1 1 calc R U . . .
H00N H 0.667612 0.732018 0.740928 0.040 Uiso 1 1 calc R U . . .
C00R C 0.27522(18) 0.55634(12) 0.75208(7) 0.0357(3) Uani 1 1 d . . . . .
H00R H 0.306522 0.619671 0.742286 0.043 Uiso 1 1 calc R U . . .
C00S C 0.29502(17) 0.38122(12) 0.74309(6) 0.0338(3) Uani 1 1 d . . . . .
H00S H 0.340706 0.325900 0.727382 0.041 Uiso 1 1 calc R U . . .
C00T C 0.85391(18) 0.83164(12) 0.65487(7) 0.0367(3) Uani 1 1 d . . . . .
H00T H 0.766954 0.850654 0.674978 0.044 Uiso 1 1 calc R U . . .
C00U C 1.11505(19) 0.77719(12) 0.59539(7) 0.0376(4) Uani 1 1 d . . . . .
H00U H 1.203311 0.758860 0.575746 0.045 Uiso 1 1 calc R U . . .
C00V C 0.15932(19) 0.54377(13) 0.79073(7) 0.0417(4) Uani 1 1 d . . . . .
H00V H 0.114156 0.598777 0.806943 0.050 Uiso 1 1 calc R U . . .
C00W C 0.3534(2) 0.85535(12) 0.47119(7) 0.0381(4) Uani 1 1 d . . . . .
H00O H 0.270148 0.805972 0.470400 0.057 Uiso 1 1 calc R U . . .
H00P H 0.329757 0.902253 0.441800 0.057 Uiso 1 1 calc R U . . .
H00Q H 0.358074 0.888772 0.506508 0.057 Uiso 1 1 calc R U . . .
C00X C 1.01131(18) 0.27363(12) 0.62579(7) 0.0370(3) Uani 1 1 d . . . . .
H00W H 1.053269 0.280646 0.663776 0.055 Uiso 1 1 calc R U . . .
H00X H 1.099058 0.264528 0.602133 0.055 Uiso 1 1 calc R U . . .
H00Y H 0.940874 0.217330 0.622702 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.17789(19) 0.36911(13) 0.78140(7) 0.0398(4) Uani 1 1 d . . . . .
H00Z H 0.145017 0.305948 0.790896 0.048 Uiso 1 1 calc R U . . .
C00Z C 1.0550(2) 0.87222(13) 0.59104(7) 0.0422(4) Uani 1 1 d . . . . .
H00 H 1.101670 0.917772 0.567952 0.051 Uiso 1 1 calc R U . . .
C010 C 0.11078(18) 0.45016(14) 0.80520(6) 0.0414(4) Uani 1 1 d . . . . .
H010 H 0.032880 0.442085 0.830979 0.050 Uiso 1 1 calc R U . . .
C011 C 0.9252(2) 0.89965(12) 0.62112(7) 0.0436(4) Uani 1 1 d . . . . .
H011 H 0.885870 0.963966 0.618620 0.052 Uiso 1 1 calc R U . . .
C012 C 0.6508(2) 0.88182(12) 0.46677(7) 0.0441(4) Uani 1 1 d . . . . .
H01A H 0.657861 0.911333 0.503187 0.066 Uiso 1 1 calc R U . . .
H01B H 0.629641 0.932165 0.439103 0.066 Uiso 1 1 calc R U . . .
H01C H 0.750986 0.849524 0.460358 0.066 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 C00B 1.3201(16) . ?
O001 C00O 1.4936(16) . ?
O002 N007 1.4689(14) . ?
O002 C00N 1.3673(18) . ?
O003 C00B 1.1980(16) . ?
O004 C00C 1.2011(17) . ?
N005 C009 1.4346(17) . ?
N005 C00B 1.4201(17) . ?
N005 C00C 1.4076(16) . ?
O006 C00N 1.1982(18) . ?
N007 C00E 1.4770(16) . ?
N007 C00J 1.4616(18) . ?
C008 C009 1.3909(18) . ?
C008 C00D 1.3840(19) . ?
C008 C00E 1.5038(18) . ?
C009 C00A 1.3928(18) . ?
C00A C00F 1.397(2) . ?
C00A C00M 1.5095(18) . ?
C00C C00E 1.5454(18) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.3967(19) . ?
C00E C00I 1.5712(18) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.396(2) . ?
C00G C00I 1.5162(19) . ?
C00G C00L 1.3943(19) . ?
C00G C00T 1.388(2) . ?
C00H C00J 1.5117(18) . ?
C00H C00R 1.387(2) . ?
C00H C00S 1.385(2) . ?
C00I H00I 0.9800 . ?
C00I C00Q 1.5408(18) . ?
C00J H00A 0.9700 . ?
C00J H00B 0.9700 . ?
C00K C00X 1.506(2) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.386(2) . ?
C00M H00C 0.9600 . ?
C00M H00E 0.9600 . ?
C00M H00G 0.9600 . ?
C00N C00Q 1.503(2) . ?
C00O C00P 1.520(2) . ?
C00O C00W 1.516(2) . ?
C00O C012 1.520(2) . ?
C00P H00H 0.9600 . ?
C00P H00J 0.9600 . ?
C00P H00K 0.9600 . ?
C00Q H00M 0.9700 . ?
C00Q H00N 0.9700 . ?
C00R H00R 0.9300 . ?
C00R C00V 1.389(2) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.390(2) . ?
C00T H00T 0.9300 . ?
C00T C011 1.384(2) . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.380(2) . ?
C00V H00V 0.9300 . ?
C00V C010 1.380(3) . ?
C00W H00O 0.9600 . ?
C00W H00P 0.9600 . ?
C00W H00Q 0.9600 . ?
C00X H00W 0.9600 . ?
C00X H00X 0.9600 . ?
C00X H00Y 0.9600 . ?
C00Y H00Z 0.9300 . ?
C00Y C010 1.371(3) . ?
C00Z H00 0.9300 . ?
C00Z C011 1.386(2) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H01A 0.9600 . ?
C012 H01B 0.9600 . ?
C012 H01C 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
C00B O001 C00O 118.94(10) . . ?
C00N O002 N007 109.79(10) . . ?
C00B N005 C009 121.92(10) . . ?
C00C N005 C009 110.04(10) . . ?
C00C N005 C00B 122.27(11) . . ?
O002 N007 C00E 108.97(9) . . ?
C00J N007 O002 104.46(10) . . ?
C00J N007 C00E 115.60(10) . . ?
C009 C008 C00E 109.53(11) . . ?
C00D C008 C009 120.92(12) . . ?
C00D C008 C00E 129.55(12) . . ?
C008 C009 N005 109.64(11) . . ?
C008 C009 C00A 122.03(12) . . ?
C00A C009 N005 128.04(12) . . ?
C009 C00A C00F 115.46(12) . . ?
C009 C00A C00M 124.61(12) . . ?
C00F C00A C00M 119.87(12) . . ?
O001 C00B N005 109.96(11) . . ?
O003 C00B O001 128.25(13) . . ?
O003 C00B N005 121.78(12) . . ?
O004 C00C N005 126.89(12) . . ?
O004 C00C C00E 125.96(12) . . ?
N005 C00C C00E 107.11(10) . . ?
C008 C00D H00D 120.5 . . ?
C008 C00D C00K 119.00(12) . . ?
C00K C00D H00D 120.5 . . ?
N007 C00E C008 119.25(11) . . ?
N007 C00E C00C 105.49(10) . . ?
N007 C00E C00I 107.08(10) . . ?
C008 C00E C00C 103.02(10) . . ?
C008 C00E C00I 111.48(10) . . ?
C00C C00E C00I 110.12(11) . . ?
C00A C00F H00F 118.1 . . ?
C00K C00F C00A 123.85(12) . . ?
C00K C00F H00F 118.1 . . ?
C00L C00G C00I 118.93(13) . . ?
C00T C00G C00I 122.49(13) . . ?
C00T C00G C00L 118.57(13) . . ?
C00R C00H C00J 120.84(13) . . ?
C00S C00H C00J 120.38(13) . . ?
C00S C00H C00R 118.78(13) . . ?
C00E C00I H00I 106.0 . . ?
C00G C00I C00E 113.81(11) . . ?
C00G C00I H00I 106.0 . . ?
C00G C00I C00Q 115.81(12) . . ?
C00Q C00I C00E 108.40(11) . . ?
C00Q C00I H00I 106.0 . . ?
N007 C00J C00H 110.80(11) . . ?
N007 C00J H00A 109.5 . . ?
N007 C00J H00B 109.5 . . ?
C00H C00J H00A 109.5 . . ?
C00H C00J H00B 109.5 . . ?
H00A C00J H00B 108.1 . . ?
C00D C00K C00X 120.91(13) . . ?
C00F C00K C00D 118.54(13) . . ?
C00F C00K C00X 120.50(13) . . ?
C00G C00L H00L 119.5 . . ?
C00U C00L C00G 120.93(14) . . ?
C00U C00L H00L 119.5 . . ?
C00A C00M H00C 109.5 . . ?
C00A C00M H00E 109.5 . . ?
C00A C00M H00G 109.5 . . ?
H00C C00M H00E 109.5 . . ?
H00C C00M H00G 109.5 . . ?
H00E C00M H00G 109.5 . . ?
O002 C00N C00Q 113.96(12) . . ?
O006 C00N O002 118.09(14) . . ?
O006 C00N C00Q 127.52(14) . . ?
O001 C00O C00P 108.33(11) . . ?
O001 C00O C00W 101.85(11) . . ?
O001 C00O C012 110.24(12) . . ?
C00W C00O C00P 111.37(13) . . ?
C00W C00O C012 111.04(13) . . ?
C012 C00O C00P 113.37(13) . . ?
C00O C00P H00H 109.5 . . ?
C00O C00P H00J 109.5 . . ?
C00O C00P H00K 109.5 . . ?
H00H C00P H00J 109.5 . . ?
H00H C00P H00K 109.5 . . ?
H00J C00P H00K 109.5 . . ?
C00I C00Q H00M 110.6 . . ?
C00I C00Q H00N 110.6 . . ?
C00N C00Q C00I 105.88(12) . . ?
C00N C00Q H00M 110.6 . . ?
C00N C00Q H00N 110.6 . . ?
H00M C00Q H00N 108.7 . . ?
C00H C00R H00R 119.9 . . ?
C00H C00R C00V 120.21(15) . . ?
C00V C00R H00R 119.9 . . ?
C00H C00S H00S 119.6 . . ?
C00H C00S C00Y 120.76(15) . . ?
C00Y C00S H00S 119.6 . . ?
C00G C00T H00T 119.7 . . ?
C011 C00T C00G 120.60(14) . . ?
C011 C00T H00T 119.7 . . ?
C00L C00U H00U 120.1 . . ?
C00Z C00U C00L 119.75(14) . . ?
C00Z C00U H00U 120.1 . . ?
C00R C00V H00V 119.8 . . ?
C010 C00V C00R 120.42(15) . . ?
C010 C00V H00V 119.8 . . ?
C00O C00W H00O 109.5 . . ?
C00O C00W H00P 109.5 . . ?
C00O C00W H00Q 109.5 . . ?
H00O C00W H00P 109.5 . . ?
H00O C00W H00Q 109.5 . . ?
H00P C00W H00Q 109.5 . . ?
C00K C00X H00W 109.5 . . ?
C00K C00X H00X 109.5 . . ?
C00K C00X H00Y 109.5 . . ?
H00W C00X H00X 109.5 . . ?
H00W C00X H00Y 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
C00S C00Y H00Z 119.9 . . ?
C010 C00Y C00S 120.11(15) . . ?
C010 C00Y H00Z 119.9 . . ?
C00U C00Z H00 120.0 . . ?
C00U C00Z C011 119.91(15) . . ?
C011 C00Z H00 120.0 . . ?
C00V C010 H010 120.1 . . ?
C00Y C010 C00V 119.73(14) . . ?
C00Y C010 H010 120.1 . . ?
C00T C011 C00Z 120.22(15) . . ?
C00T C011 H011 119.9 . . ?
C00Z C011 H011 119.9 . . ?
C00O C012 H01A 109.5 . . ?
C00O C012 H01B 109.5 . . ?
C00O C012 H01C 109.5 . . ?
H01A C012 H01B 109.5 . . ?
H01A C012 H01C 109.5 . . ?
H01B C012 H01C 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
O002 N007 C00E C008 79.60(13) . . . . ?
O002 N007 C00E C00C -165.36(10) . . . . ?
O002 N007 C00E C00I -48.07(13) . . . . ?
O002 N007 C00J C00H 67.10(13) . . . . ?
O002 C00N C00Q C00I -43.78(16) . . . . ?
O004 C00C C00E N007 48.48(17) . . . . ?
O004 C00C C00E C008 174.25(13) . . . . ?
O004 C00C C00E C00I -66.74(17) . . . . ?
N005 C009 C00A C00F -178.57(12) . . . . ?
N005 C009 C00A C00M -1.6(2) . . . . ?
N005 C00C C00E N007 -133.69(11) . . . . ?
N005 C00C C00E C008 -7.92(13) . . . . ?
N005 C00C C00E C00I 111.09(11) . . . . ?
O006 C00N C00Q C00I 128.51(16) . . . . ?
N007 O002 C00N O006 164.73(12) . . . . ?
N007 O002 C00N C00Q -22.19(15) . . . . ?
N007 C00E C00I C00G -148.25(11) . . . . ?
N007 C00E C00I C00Q -17.84(15) . . . . ?
C008 C009 C00A C00F -5.35(18) . . . . ?
C008 C009 C00A C00M 171.66(12) . . . . ?
C008 C00D C00K C00F -1.40(19) . . . . ?
C008 C00D C00K C00X -178.88(12) . . . . ?
C008 C00E C00I C00G 79.67(14) . . . . ?
C008 C00E C00I C00Q -149.92(12) . . . . ?
C009 N005 C00B O001 158.50(11) . . . . ?
C009 N005 C00B O003 -20.53(19) . . . . ?
C009 N005 C00C O004 -174.41(13) . . . . ?
C009 N005 C00C C00E 7.79(13) . . . . ?
C009 C008 C00D C00K -0.99(19) . . . . ?
C009 C008 C00E N007 121.75(12) . . . . ?
C009 C008 C00E C00C 5.40(13) . . . . ?
C009 C008 C00E C00I -112.66(12) . . . . ?
C009 C00A C00F C00K 2.91(19) . . . . ?
C00A C00F C00K C00D 0.4(2) . . . . ?
C00A C00F C00K C00X 177.87(13) . . . . ?
C00B O001 C00O C00P 64.28(15) . . . . ?
C00B O001 C00O C00W -178.22(12) . . . . ?
C00B O001 C00O C012 -60.30(16) . . . . ?
C00B N005 C009 C008 149.28(11) . . . . ?
C00B N005 C009 C00A -36.82(19) . . . . ?
C00B N005 C00C O004 32.0(2) . . . . ?
C00B N005 C00C C00E -145.84(11) . . . . ?
C00C N005 C009 C008 -4.46(14) . . . . ?
C00C N005 C009 C00A 169.44(12) . . . . ?
C00C N005 C00B O001 -50.95(15) . . . . ?
C00C N005 C00B O003 130.03(14) . . . . ?
C00C C00E C00I C00G -34.04(15) . . . . ?
C00C C00E C00I C00Q 96.37(13) . . . . ?
C00D C008 C009 N005 178.93(11) . . . . ?
C00D C008 C009 C00A 4.60(19) . . . . ?
C00D C008 C00E N007 -58.17(18) . . . . ?
C00D C008 C00E C00C -174.51(13) . . . . ?
C00D C008 C00E C00I 67.43(17) . . . . ?
C00E N007 C00J C00H -173.18(11) . . . . ?
C00E C008 C009 N005 -0.99(14) . . . . ?
C00E C008 C009 C00A -175.33(11) . . . . ?
C00E C008 C00D C00K 178.91(12) . . . . ?
C00E C00I C00Q C00N 64.58(14) . . . . ?
C00G C00I C00Q C00N -166.12(12) . . . . ?
C00G C00L C00U C00Z -0.1(2) . . . . ?
C00G C00T C011 C00Z -0.1(3) . . . . ?
C00H C00R C00V C010 -0.6(2) . . . . ?
C00H C00S C00Y C010 -0.6(2) . . . . ?
C00I C00G C00L C00U 179.80(13) . . . . ?
C00I C00G C00T C011 -179.73(14) . . . . ?
C00J N007 C00E C008 -37.62(16) . . . . ?
C00J N007 C00E C00C 77.42(14) . . . . ?
C00J N007 C00E C00I -165.29(11) . . . . ?
C00J C00H C00R C00V -179.02(14) . . . . ?
C00J C00H C00S C00Y 179.62(13) . . . . ?
C00L C00G C00I C00E -87.46(15) . . . . ?
C00L C00G C00I C00Q 145.92(13) . . . . ?
C00L C00G C00T C011 1.1(2) . . . . ?
C00L C00U C00Z C011 1.1(3) . . . . ?
C00M C00A C00F C00K -174.25(12) . . . . ?
C00N O002 N007 C00E 74.35(12) . . . . ?
C00N O002 N007 C00J -161.56(10) . . . . ?
C00O O001 C00B O003 1.3(2) . . . . ?
C00O O001 C00B N005 -177.68(10) . . . . ?
C00R C00H C00J N007 39.93(18) . . . . ?
C00R C00H C00S C00Y 0.2(2) . . . . ?
C00R C00V C010 C00Y 0.2(2) . . . . ?
C00S C00H C00J N007 -139.48(13) . . . . ?
C00S C00H C00R C00V 0.4(2) . . . . ?
C00S C00Y C010 C00V 0.4(2) . . . . ?
C00T C00G C00I C00E 93.37(16) . . . . ?
C00T C00G C00I C00Q -33.26(19) . . . . ?
C00T C00G C00L C00U -1.0(2) . . . . ?
C00U C00Z C011 C00T -1.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
