# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_t
_database_code_depnum_ccdc_archive 'CCDC 2524918'
loop_
_audit_author_name
_audit_author_address
'Zhipeng Zhao'
;China
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 N2 O8'
_chemical_formula_sum            'C22 H26 N2 O8'
_chemical_formula_weight         446.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.6702(4)
_cell_length_b                   30.9085(19)
_cell_length_c                   10.7258(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.911(3)
_cell_angle_gamma                90
_cell_volume                     2211.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      4.12
_cell_measurement_theta_max      68.09

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   0.6688
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.863
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15904
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.122
_diffrn_reflns_theta_max         66.567
_diffrn_reflns_theta_full        66.567
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             7511
_reflns_number_gt                6583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.906
_reflns_Friedel_fraction_max     0.936
_reflns_Friedel_fraction_full    0.936

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1013P)²+0.6404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2689 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7511
_refine_ls_number_parameters     601
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9238(7) 0.44751(16) 0.6014(4) 0.0711(12) Uani 1 1 d . . . . .
O2 O 1.0379(6) 0.41221(16) 0.4423(4) 0.0683(11) Uani 1 1 d . . . . .
H2 H 1.004966 0.390862 0.401453 0.103 Uiso 1 1 calc R U . . .
O3 O 0.5021(6) 0.45119(12) 0.2979(3) 0.0517(9) Uani 1 1 d . . . . .
O4 O 0.5522(7) 0.63121(13) 0.7276(4) 0.0630(10) Uani 1 1 d . . . . .
O5 O 0.5575(8) 0.74133(16) 0.6804(5) 0.0861(15) Uani 1 1 d . . . . .
O6 O 0.3842(6) 0.63872(12) 0.3166(3) 0.0531(9) Uani 1 1 d . . . . .
O7 O 0.4997(6) 0.44105(12) 0.7215(3) 0.0540(9) Uani 1 1 d . . . . .
H7 H 0.500(9) 0.6986(19) 0.444(6) 0.048(15) Uiso 1 1 d . . . . .
O8 O 0.5757(7) 0.55797(17) 0.0665(6) 0.0874(15) Uani 1 1 d . . . . .
O9 O 1.0142(6) 0.54135(12) -0.2095(3) 0.0548(9) Uani 1 1 d . . . . .
O10 O 0.9295(8) 0.25791(16) 0.2131(5) 0.0787(13) Uani 1 1 d . . . . .
O11 O 1.0887(7) 0.35246(13) -0.1718(4) 0.0613(10) Uani 1 1 d . . . . .
O12 O 0.9685(8) 0.36451(13) 0.2403(4) 0.0692(12) Uani 1 1 d . . . . .
H12 H 0.678(7) 0.3953(15) 0.407(5) 0.030(11) Uiso 1 1 d . . . . .
O13 O 1.0013(7) 0.55364(12) 0.2123(3) 0.0583(10) Uani 1 1 d . . . . .
N1 N 0.4780(6) 0.64435(13) 0.5222(4) 0.0428(9) Uani 1 1 d . . . . .
N2 N 0.5361(6) 0.43794(12) 0.5080(3) 0.0395(9) Uani 1 1 d . . . . .
N4 N 0.9828(7) 0.55623(13) -0.0017(4) 0.0442(9) Uani 1 1 d . . . . .
N5 N 1.0158(6) 0.34975(13) 0.0360(4) 0.0421(9) Uani 1 1 d . . . . .
C1 C 0.8502(13) 0.7349(3) 0.4558(11) 0.108(3) Uani 1 1 d . . . . .
H18 H 0.993799 0.737115 0.455526 0.161 Uiso 1 1 calc R U . . .
H1 H 0.796076 0.758109 0.504432 0.161 Uiso 1 1 calc R U . . .
H17 H 0.799007 0.736829 0.371800 0.161 Uiso 1 1 calc R U . . .
C2 C 0.7889(9) 0.69121(19) 0.5129(7) 0.0658(16) Uani 1 1 d . . . . .
H13 H 0.839195 0.690425 0.599211 0.079 Uiso 1 1 calc R U . . .
C3 C 0.5581(8) 0.68833(16) 0.5155(6) 0.0488(12) Uani 1 1 d . . . . .
C4 C 0.3949(7) 0.62317(15) 0.4199(5) 0.0420(10) Uani 1 1 d . . . . .
C5 C 0.3233(6) 0.57902(15) 0.4611(5) 0.0398(10) Uani 1 1 d . . . . .
H19 H 0.178965 0.576157 0.444710 0.048 Uiso 1 1 calc R U . . .
C6 C 0.4376(7) 0.54190(15) 0.3965(4) 0.0392(10) Uani 1 1 d . . . . .
H20 H 0.424420 0.543600 0.305532 0.047 Uiso 1 1 calc R U . . .
C7 C 0.3470(7) 0.49961(15) 0.4476(4) 0.0389(10) Uani 1 1 d . . . . .
H22 H 0.206244 0.496788 0.421185 0.047 Uiso 1 1 calc R U . . .
C8 C 0.4664(7) 0.46120(14) 0.4052(4) 0.0379(10) Uani 1 1 d . . . . .
C9 C 0.6821(7) 0.40277(16) 0.4925(5) 0.0433(11) Uani 1 1 d . . . . .
C10 C 0.6483(9) 0.36360(19) 0.5763(7) 0.0615(14) Uani 1 1 d . . . . .
H23 H 0.667060 0.372919 0.663047 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8003(13) 0.3288(2) 0.5505(8) 0.085(2) Uani 1 1 d . . . . .
H11A H 0.773691 0.304031 0.601596 0.127 Uiso 1 1 calc R U . . .
H11B H 0.932459 0.339539 0.569314 0.127 Uiso 1 1 calc R U . . .
H11C H 0.791733 0.320704 0.464195 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4343(12) 0.3472(3) 0.5607(11) 0.099(3) Uani 1 1 d . . . . .
H3 H 0.406272 0.341745 0.474062 0.149 Uiso 1 1 calc R U . . .
H24 H 0.342885 0.368660 0.590881 0.149 Uiso 1 1 calc R U . . .
H4 H 0.418705 0.320960 0.607283 0.149 Uiso 1 1 calc R U . . .
C13 C 0.8907(8) 0.42283(17) 0.5186(5) 0.0490(12) Uani 1 1 d . . . . .
C14 C 0.3664(7) 0.49825(16) 0.5905(4) 0.0403(10) Uani 1 1 d . . . . .
H8 H 0.233739 0.498592 0.628442 0.048 Uiso 1 1 calc R U . . .
O14 O 0.2755(6) 0.70934(15) 0.6279(5) 0.0718(13) Uani 1 1 d . . . . .
H14 H 0.233736 0.723380 0.686901 0.108 Uiso 1 1 calc R U . . .
C15 C 0.4922(7) 0.53759(16) 0.6350(4) 0.0423(10) Uani 1 1 d . . . . .
H21 H 0.522076 0.535990 0.724617 0.051 Uiso 1 1 calc R U . . .
O15 O 1.2163(6) 0.28537(16) 0.1503(5) 0.0752(13) Uani 1 1 d . . . . .
H15 H 1.261753 0.271495 0.209481 0.113 Uiso 1 1 calc R U . . .
C16 C 0.6823(7) 0.53995(16) 0.5601(5) 0.0447(11) Uani 1 1 d . . . . .
H9 H 0.809308 0.539367 0.597167 0.054 Uiso 1 1 calc R U . . .
O16 O 0.6342(8) 0.62505(18) 0.1290(6) 0.0927(17) Uani 1 1 d . . . . .
H16 H 0.514713 0.625526 0.145727 0.139 Uiso 1 1 calc R U . . .
C17 C 0.6544(8) 0.54288(16) 0.4390(5) 0.0440(11) Uani 1 1 d . . . . .
C18 C 0.4769(8) 0.61956(16) 0.6298(5) 0.0462(11) Uani 1 1 d . . . . .
C19 C 0.3665(7) 0.57775(15) 0.6028(5) 0.0433(11) Uani 1 1 d . . . . .
H11 H 0.240190 0.577092 0.648240 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4684(9) 0.71547(18) 0.6179(6) 0.0556(13) Uani 1 1 d . . . . .
C21 C 0.8821(11) 0.6550(3) 0.4447(12) 0.115(4) Uani 1 1 d . . . . .
H21A H 0.849274 0.628148 0.484518 0.172 Uiso 1 1 calc R U . . .
H21B H 1.024980 0.658652 0.445040 0.172 Uiso 1 1 calc R U . . .
H21C H 0.832331 0.654656 0.360188 0.172 Uiso 1 1 calc R U . . .
C22 C 0.4737(7) 0.45641(16) 0.6195(5) 0.0421(10) Uani 1 1 d . . . . .
C23 C 1.176(2) 0.6342(3) -0.0740(17) 0.177(7) Uani 1 1 d . . . . .
H31 H 1.142930 0.640336 -0.159548 0.265 Uiso 1 1 calc R U . . .
H30 H 1.231643 0.605582 -0.067626 0.265 Uiso 1 1 calc R U . . .
H25 H 1.273207 0.654849 -0.044018 0.265 Uiso 1 1 calc R U . . .
C24 C 0.9855(11) 0.6371(2) 0.0052(9) 0.084(2) Uani 1 1 d . . . . .
H29 H 1.025775 0.638561 0.093385 0.101 Uiso 1 1 calc R U . . .
C25 C 0.8583(9) 0.59527(18) -0.0158(5) 0.0529(13) Uani 1 1 d . . . . .
H28 H 0.811221 0.595916 -0.102837 0.063 Uiso 1 1 calc R U . . .
C26 C 1.0379(8) 0.53790(17) 0.1124(4) 0.0438(11) Uani 1 1 d . . . . .
C27 C 1.1459(7) 0.49581(16) 0.0891(4) 0.0423(10) Uani 1 1 d . . . . .
H46 H 1.279676 0.496065 0.128225 0.051 Uiso 1 1 calc R U . . .
H27 H 0.753(9) 0.5443(18) 0.382(5) 0.045(14) Uiso 1 1 d . . . . .
C28 C 1.0209(8) 0.45695(16) 0.1366(5) 0.0455(11) Uani 1 1 d . . . . .
H45 H 0.997486 0.459195 0.226371 0.055 Uiso 1 1 calc R U . . .
C29 C 1.1429(8) 0.41631(16) 0.1058(5) 0.0447(11) Uani 1 1 d . . . . .
H36 H 1.272937 0.417294 0.149535 0.054 Uiso 1 1 calc R U . . .
C30 C 1.0340(8) 0.37510(16) 0.1387(5) 0.0458(11) Uani 1 1 d . . . . .
C31 C 0.9307(8) 0.30574(16) 0.0374(5) 0.0481(12) Uani 1 1 d . . . . .
H37 H 0.976644 0.291492 -0.038620 0.058 Uiso 1 1 calc R U . . .
C32 C 0.7002(9) 0.3043(2) 0.0320(8) 0.0709(17) Uani 1 1 d . . . . .
H38 H 0.645605 0.309231 0.115036 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6113(13) 0.3348(4) -0.0583(15) 0.144(5) Uani 1 1 d . . . . .
H40 H 0.639185 0.363938 -0.031951 0.216 Uiso 1 1 calc R U . . .
H39 H 0.468900 0.330500 -0.063065 0.216 Uiso 1 1 calc R U . . .
H26 H 0.667870 0.330036 -0.138905 0.216 Uiso 1 1 calc R U . . .
C35 C 0.6739(9) 0.5897(2) 0.0635(6) 0.0598(14) Uani 1 1 d . . . . .
C36 C 0.8776(19) 0.6765(3) -0.0271(13) 0.129(4) Uani 1 1 d . . . . .
H34 H 0.943856 0.700837 0.010804 0.194 Uiso 1 1 calc R U . . .
H33 H 0.742904 0.674612 0.002653 0.194 Uiso 1 1 calc R U . . .
H32 H 0.874826 0.679988 -0.116016 0.194 Uiso 1 1 calc R U . . .
C37 C 1.0483(7) 0.53178(15) -0.1028(4) 0.0414(11) Uani 1 1 d . . . . .
C38 C 1.1607(7) 0.49295(15) -0.0546(4) 0.0405(10) Uani 1 1 d . . . . .
H35 H 1.301255 0.494253 -0.079657 0.049 Uiso 1 1 calc R U . . .
C39 C 1.0625(8) 0.45027(15) -0.1014(4) 0.0413(10) Uani 1 1 d . . . . .
H49 H 1.069816 0.447576 -0.192216 0.050 Uiso 1 1 calc R U . . .
C40 C 0.8485(7) 0.45065(16) -0.0586(5) 0.0461(11) Uani 1 1 d . . . . .
H48 H 0.740051 0.448149 -0.113729 0.055 Uiso 1 1 calc R U . . .
C41 C 0.8261(7) 0.45483(17) 0.0637(5) 0.0472(11) Uani 1 1 d . . . . .
H47 H 0.701392 0.456317 0.101016 0.057 Uiso 1 1 calc R U . . .
C42 C 0.6326(16) 0.2594(4) -0.0187(14) 0.132(4) Uani 1 1 d . . . . .
H43 H 0.488781 0.257884 -0.020290 0.198 Uiso 1 1 calc R U . . .
H42 H 0.685390 0.237006 0.034544 0.198 Uiso 1 1 calc R U . . .
H41 H 0.681728 0.255496 -0.101575 0.198 Uiso 1 1 calc R U . . .
C43 C 1.0224(9) 0.28093(17) 0.1451(6) 0.0549(13) Uani 1 1 d . . . . .
C44 C 1.0917(7) 0.36941(16) -0.0721(5) 0.0436(11) Uani 1 1 d . . . . .
C45 C 1.1744(7) 0.41324(15) -0.0350(5) 0.0416(10) Uani 1 1 d . . . . .
H44 H 1.317763 0.414713 -0.053106 0.050 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
O1 C13 1.189(7) . ?
O2 C13 1.329(7) . ?
O2 H2 0.8200 . ?
O3 C8 1.218(6) . ?
O4 C18 1.210(7) . ?
O5 C20 1.196(7) . ?
O6 C4 1.209(6) . ?
O7 C22 1.203(6) . ?
O8 C35 1.181(8) . ?
O9 C37 1.201(6) . ?
O10 C43 1.199(7) . ?
O11 C44 1.191(6) . ?
O12 C30 1.226(6) . ?
O13 C26 1.205(6) . ?
N1 C4 1.385(6) . ?
N1 C18 1.386(7) . ?
N1 C3 1.463(6) . ?
N2 C8 1.390(6) . ?
N2 C22 1.395(6) . ?
N2 C9 1.470(6) . ?
N4 C26 1.393(6) . ?
N4 C37 1.397(6) . ?
N4 C25 1.471(7) . ?
N5 C30 1.356(7) . ?
N5 C44 1.409(6) . ?
N5 C31 1.474(6) . ?
C1 C2 1.542(10) . ?
C1 H18 0.9600 . ?
C1 H1 0.9600 . ?
C1 H17 0.9600 . ?
C2 C21 1.480(10) . ?
C2 C3 1.543(8) . ?
C2 H13 0.9800 . ?
C3 C20 1.513(8) . ?
C3 H7 0.91(6) . ?
C4 C5 1.514(7) . ?
C5 C19 1.542(7) . ?
C5 C6 1.547(6) . ?
C5 H19 0.9800 . ?
C6 C17 1.509(7) . ?
C6 C7 1.544(7) . ?
C6 H20 0.9800 . ?
C7 C8 1.504(7) . ?
C7 C14 1.536(6) . ?
C7 H22 0.9800 . ?
C9 C10 1.527(8) . ?
C9 C13 1.544(7) . ?
C9 H12 0.94(5) . ?
C10 C11 1.507(9) . ?
C10 C12 1.521(10) . ?
C10 H23 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H3 0.9600 . ?
C12 H24 0.9600 . ?
C12 H4 0.9600 . ?
C14 C22 1.508(7) . ?
C14 C15 1.548(7) . ?
C14 H8 0.9800 . ?
O14 C20 1.307(7) . ?
O14 H14 0.8200 . ?
C15 C16 1.513(7) . ?
C15 C19 1.534(7) . ?
C15 H21 0.9800 . ?
O15 C43 1.301(7) . ?
O15 H15 0.8200 . ?
C16 C17 1.313(8) . ?
C16 H9 0.9300 . ?
O16 C35 1.327(8) . ?
O16 H16 0.8200 . ?
C17 H27 0.91(6) . ?
C18 C19 1.513(7) . ?
C19 H11 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C23 C24 1.544(12) . ?
C23 H31 0.9600 . ?
C23 H30 0.9600 . ?
C23 H25 0.9600 . ?
C24 C36 1.453(12) . ?
C24 C25 1.561(9) . ?
C24 H29 0.9800 . ?
C25 C35 1.517(8) . ?
C25 H28 0.9800 . ?
C26 C27 1.510(7) . ?
C27 C38 1.548(7) . ?
C27 C28 1.553(7) . ?
C27 H46 0.9800 . ?
C28 C41 1.507(8) . ?
C28 C29 1.535(7) . ?
C28 H45 0.9800 . ?
C29 C30 1.511(7) . ?
C29 C45 1.531(7) . ?
C29 H36 0.9800 . ?
C31 C43 1.508(8) . ?
C31 C32 1.538(8) . ?
C31 H37 0.9800 . ?
C32 C33 1.471(12) . ?
C32 C42 1.555(12) . ?
C32 H38 0.9800 . ?
C33 H40 0.9600 . ?
C33 H39 0.9600 . ?
C33 H26 0.9600 . ?
C36 H34 0.9600 . ?
C36 H33 0.9600 . ?
C36 H32 0.9600 . ?
C37 C38 1.503(7) . ?
C38 C39 1.553(7) . ?
C38 H35 0.9800 . ?
C39 C40 1.506(7) . ?
C39 C45 1.535(7) . ?
C39 H49 0.9800 . ?
C40 C41 1.329(8) . ?
C40 H48 0.9300 . ?
C41 H47 0.9300 . ?
C42 H43 0.9600 . ?
C42 H42 0.9600 . ?
C42 H41 0.9600 . ?
C44 C45 1.513(7) . ?
C45 H44 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
C13 O2 H2 109.5 . . ?
C4 N1 C18 113.0(4) . . ?
C4 N1 C3 122.8(4) . . ?
C18 N1 C3 124.2(5) . . ?
C8 N2 C22 111.6(4) . . ?
C8 N2 C9 120.5(4) . . ?
C22 N2 C9 127.3(4) . . ?
C26 N4 C37 112.4(4) . . ?
C26 N4 C25 124.4(4) . . ?
C37 N4 C25 123.1(4) . . ?
C30 N5 C44 113.0(4) . . ?
C30 N5 C31 123.7(4) . . ?
C44 N5 C31 123.4(4) . . ?
C2 C1 H18 109.5 . . ?
C2 C1 H1 109.5 . . ?
H18 C1 H1 109.5 . . ?
C2 C1 H17 109.5 . . ?
H18 C1 H17 109.5 . . ?
H1 C1 H17 109.5 . . ?
C21 C2 C1 110.5(7) . . ?
C21 C2 C3 113.1(5) . . ?
C1 C2 C3 109.2(5) . . ?
C21 C2 H13 108.0 . . ?
C1 C2 H13 108.0 . . ?
C3 C2 H13 108.0 . . ?
N1 C3 C20 109.3(4) . . ?
N1 C3 C2 114.8(4) . . ?
C20 C3 C2 112.8(5) . . ?
N1 C3 H7 102(4) . . ?
C20 C3 H7 104(4) . . ?
C2 C3 H7 112(4) . . ?
O6 C4 N1 123.7(5) . . ?
O6 C4 C5 127.7(4) . . ?
N1 C4 C5 108.6(4) . . ?
C4 C5 C19 104.8(4) . . ?
C4 C5 C6 112.2(4) . . ?
C19 C5 C6 109.7(4) . . ?
C4 C5 H19 110.0 . . ?
C19 C5 H19 110.0 . . ?
C6 C5 H19 110.0 . . ?
C17 C6 C7 106.8(4) . . ?
C17 C6 C5 109.1(4) . . ?
C7 C6 C5 105.7(4) . . ?
C17 C6 H20 111.7 . . ?
C7 C6 H20 111.7 . . ?
C5 C6 H20 111.7 . . ?
C8 C7 C14 104.1(4) . . ?
C8 C7 C6 110.4(4) . . ?
C14 C7 C6 110.5(4) . . ?
C8 C7 H22 110.6 . . ?
C14 C7 H22 110.6 . . ?
C6 C7 H22 110.6 . . ?
O3 C8 N2 123.3(4) . . ?
O3 C8 C7 126.8(4) . . ?
N2 C8 C7 109.9(4) . . ?
N2 C9 C10 114.6(4) . . ?
N2 C9 C13 106.2(4) . . ?
C10 C9 C13 110.7(5) . . ?
N2 C9 H12 107(3) . . ?
C10 C9 H12 112(3) . . ?
C13 C9 H12 106(3) . . ?
C11 C10 C12 112.1(6) . . ?
C11 C10 C9 110.6(5) . . ?
C12 C10 C9 110.3(6) . . ?
C11 C10 H23 107.9 . . ?
C12 C10 H23 107.9 . . ?
C9 C10 H23 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H3 109.5 . . ?
C10 C12 H24 109.5 . . ?
H3 C12 H24 109.5 . . ?
C10 C12 H4 109.5 . . ?
H3 C12 H4 109.5 . . ?
H24 C12 H4 109.5 . . ?
O1 C13 O2 119.2(5) . . ?
O1 C13 C9 123.3(5) . . ?
O2 C13 C9 117.5(5) . . ?
C22 C14 C7 105.2(4) . . ?
C22 C14 C15 110.9(4) . . ?
C7 C14 C15 108.8(4) . . ?
C22 C14 H8 110.6 . . ?
C7 C14 H8 110.6 . . ?
C15 C14 H8 110.6 . . ?
C20 O14 H14 109.5 . . ?
C16 C15 C19 107.5(4) . . ?
C16 C15 C14 109.2(4) . . ?
C19 C15 C14 105.9(4) . . ?
C16 C15 H21 111.3 . . ?
C19 C15 H21 111.3 . . ?
C14 C15 H21 111.3 . . ?
C43 O15 H15 109.5 . . ?
C17 C16 C15 114.9(4) . . ?
C17 C16 H9 122.5 . . ?
C15 C16 H9 122.5 . . ?
C35 O16 H16 109.5 . . ?
C16 C17 C6 114.6(4) . . ?
C16 C17 H27 125(4) . . ?
C6 C17 H27 120(4) . . ?
O4 C18 N1 123.4(5) . . ?
O4 C18 C19 127.9(5) . . ?
N1 C18 C19 108.7(4) . . ?
C18 C19 C15 112.6(4) . . ?
C18 C19 C5 104.5(4) . . ?
C15 C19 C5 109.6(4) . . ?
C18 C19 H11 110.0 . . ?
C15 C19 H11 110.0 . . ?
C5 C19 H11 110.0 . . ?
O5 C20 O14 122.2(6) . . ?
O5 C20 C3 125.4(6) . . ?
O14 C20 C3 112.3(5) . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 N2 125.3(5) . . ?
O7 C22 C14 126.0(4) . . ?
N2 C22 C14 108.7(4) . . ?
C24 C23 H31 109.5 . . ?
C24 C23 H30 109.5 . . ?
H31 C23 H30 109.5 . . ?
C24 C23 H25 109.5 . . ?
H31 C23 H25 109.5 . . ?
H30 C23 H25 109.5 . . ?
C36 C24 C23 109.1(9) . . ?
C36 C24 C25 113.1(8) . . ?
C23 C24 C25 108.9(7) . . ?
C36 C24 H29 108.5 . . ?
C23 C24 H29 108.5 . . ?
C25 C24 H29 108.5 . . ?
N4 C25 C35 108.1(4) . . ?
N4 C25 C24 111.1(5) . . ?
C35 C25 C24 117.1(5) . . ?
N4 C25 H28 106.6 . . ?
C35 C25 H28 106.6 . . ?
C24 C25 H28 106.6 . . ?
O13 C26 N4 124.2(5) . . ?
O13 C26 C27 126.8(4) . . ?
N4 C26 C27 108.9(4) . . ?
C26 C27 C38 104.6(4) . . ?
C26 C27 C28 110.6(4) . . ?
C38 C27 C28 109.0(4) . . ?
C26 C27 H46 110.8 . . ?
C38 C27 H46 110.8 . . ?
C28 C27 H46 110.8 . . ?
C41 C28 C29 107.9(4) . . ?
C41 C28 C27 109.0(4) . . ?
C29 C28 C27 105.8(4) . . ?
C41 C28 H45 111.3 . . ?
C29 C28 H45 111.3 . . ?
C27 C28 H45 111.3 . . ?
C30 C29 C45 104.6(4) . . ?
C30 C29 C28 112.4(4) . . ?
C45 C29 C28 110.2(4) . . ?
C30 C29 H36 109.9 . . ?
C45 C29 H36 109.9 . . ?
C28 C29 H36 109.9 . . ?
O12 C30 N5 122.7(5) . . ?
O12 C30 C29 127.7(5) . . ?
N5 C30 C29 109.6(4) . . ?
N5 C31 C43 109.0(4) . . ?
N5 C31 C32 114.3(4) . . ?
C43 C31 C32 114.0(5) . . ?
N5 C31 H37 106.3 . . ?
C43 C31 H37 106.3 . . ?
C32 C31 H37 106.3 . . ?
C33 C32 C31 113.5(6) . . ?
C33 C32 C42 103.4(9) . . ?
C31 C32 C42 108.9(6) . . ?
C33 C32 H38 110.3 . . ?
C31 C32 H38 110.3 . . ?
C42 C32 H38 110.3 . . ?
C32 C33 H40 109.5 . . ?
C32 C33 H39 109.5 . . ?
H40 C33 H39 109.5 . . ?
C32 C33 H26 109.5 . . ?
H40 C33 H26 109.5 . . ?
H39 C33 H26 109.5 . . ?
O8 C35 O16 123.7(6) . . ?
O8 C35 C25 124.3(6) . . ?
O16 C35 C25 112.0(5) . . ?
C24 C36 H34 109.5 . . ?
C24 C36 H33 109.5 . . ?
H34 C36 H33 109.5 . . ?
C24 C36 H32 109.5 . . ?
H34 C36 H32 109.5 . . ?
H33 C36 H32 109.5 . . ?
O9 C37 N4 123.3(5) . . ?
O9 C37 C38 127.6(4) . . ?
N4 C37 C38 109.0(4) . . ?
C37 C38 C27 104.9(4) . . ?
C37 C38 C39 111.2(4) . . ?
C27 C38 C39 109.7(4) . . ?
C37 C38 H35 110.3 . . ?
C27 C38 H35 110.3 . . ?
C39 C38 H35 110.3 . . ?
C40 C39 C45 108.7(4) . . ?
C40 C39 C38 107.0(4) . . ?
C45 C39 C38 106.5(4) . . ?
C40 C39 H49 111.5 . . ?
C45 C39 H49 111.5 . . ?
C38 C39 H49 111.5 . . ?
C41 C40 C39 115.0(4) . . ?
C41 C40 H48 122.5 . . ?
C39 C40 H48 122.5 . . ?
C40 C41 C28 114.0(4) . . ?
C40 C41 H47 123.0 . . ?
C28 C41 H47 123.0 . . ?
C32 C42 H43 109.5 . . ?
C32 C42 H42 109.5 . . ?
H43 C42 H42 109.5 . . ?
C32 C42 H41 109.5 . . ?
H43 C42 H41 109.5 . . ?
H42 C42 H41 109.5 . . ?
O10 C43 O15 124.0(6) . . ?
O10 C43 C31 124.1(6) . . ?
O15 C43 C31 111.7(4) . . ?
O11 C44 N5 123.2(5) . . ?
O11 C44 C45 129.1(5) . . ?
N5 C44 C45 107.7(4) . . ?
C44 C45 C29 105.0(4) . . ?
C44 C45 C39 111.9(4) . . ?
C29 C45 C39 109.7(4) . . ?
C44 C45 H44 110.0 . . ?
C29 C45 H44 110.0 . . ?
C39 C45 H44 110.0 . . ?

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
C4 N1 C3 C20 129.1(5) . . . . ?
C18 N1 C3 C20 -51.0(7) . . . . ?
C4 N1 C3 C2 -103.1(6) . . . . ?
C18 N1 C3 C2 76.9(7) . . . . ?
C21 C2 C3 N1 34.6(10) . . . . ?
C1 C2 C3 N1 158.2(7) . . . . ?
C21 C2 C3 C20 160.7(7) . . . . ?
C1 C2 C3 C20 -75.8(8) . . . . ?
C18 N1 C4 O6 -178.7(4) . . . . ?
C3 N1 C4 O6 1.2(7) . . . . ?
C18 N1 C4 C5 1.4(5) . . . . ?
C3 N1 C4 C5 -178.6(4) . . . . ?
O6 C4 C5 C19 -177.3(5) . . . . ?
N1 C4 C5 C19 2.5(5) . . . . ?
O6 C4 C5 C6 63.7(6) . . . . ?
N1 C4 C5 C6 -116.4(4) . . . . ?
C4 C5 C6 C17 65.8(5) . . . . ?
C19 C5 C6 C17 -50.2(5) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C19 C5 C6 C7 64.2(4) . . . . ?
C17 C6 C7 C8 -55.9(5) . . . . ?
C5 C6 C7 C8 -172.0(4) . . . . ?
C17 C6 C7 C14 58.7(5) . . . . ?
C5 C6 C7 C14 -57.4(5) . . . . ?
C22 N2 C8 O3 179.9(4) . . . . ?
C9 N2 C8 O3 8.5(7) . . . . ?
C22 N2 C8 C7 0.8(5) . . . . ?
C9 N2 C8 C7 -170.6(4) . . . . ?
C14 C7 C8 O3 -175.2(4) . . . . ?
C6 C7 C8 O3 -56.7(6) . . . . ?
C14 C7 C8 N2 3.9(5) . . . . ?
C6 C7 C8 N2 122.4(4) . . . . ?
C8 N2 C9 C10 -141.7(5) . . . . ?
C22 N2 C9 C10 48.3(7) . . . . ?
C8 N2 C9 C13 95.8(5) . . . . ?
C22 N2 C9 C13 -74.2(6) . . . . ?
N2 C9 C10 C11 178.0(6) . . . . ?
C13 C9 C10 C11 -62.0(7) . . . . ?
N2 C9 C10 C12 53.5(8) . . . . ?
C13 C9 C10 C12 173.5(6) . . . . ?
N2 C9 C13 O1 42.1(7) . . . . ?
C10 C9 C13 O1 -82.8(7) . . . . ?
N2 C9 C13 O2 -136.7(5) . . . . ?
C10 C9 C13 O2 98.4(6) . . . . ?
C8 C7 C14 C22 -6.6(4) . . . . ?
C6 C7 C14 C22 -125.1(4) . . . . ?
C8 C7 C14 C15 112.3(4) . . . . ?
C6 C7 C14 C15 -6.3(5) . . . . ?
C22 C14 C15 C16 65.5(5) . . . . ?
C7 C14 C15 C16 -49.7(5) . . . . ?
C22 C14 C15 C19 -178.9(4) . . . . ?
C7 C14 C15 C19 65.9(5) . . . . ?
C19 C15 C16 C17 -56.8(5) . . . . ?
C14 C15 C16 C17 57.7(6) . . . . ?
C15 C16 C17 C6 -1.9(6) . . . . ?
C7 C6 C17 C16 -56.5(5) . . . . ?
C5 C6 C17 C16 57.2(6) . . . . ?
C4 N1 C18 O4 175.9(5) . . . . ?
C3 N1 C18 O4 -4.0(8) . . . . ?
C4 N1 C18 C19 -4.9(5) . . . . ?
C3 N1 C18 C19 175.1(4) . . . . ?
O4 C18 C19 C15 -55.9(7) . . . . ?
N1 C18 C19 C15 125.0(4) . . . . ?
O4 C18 C19 C5 -174.7(5) . . . . ?
N1 C18 C19 C5 6.1(5) . . . . ?
C16 C15 C19 C18 -58.1(5) . . . . ?
C14 C15 C19 C18 -174.8(4) . . . . ?
C16 C15 C19 C5 57.7(5) . . . . ?
C14 C15 C19 C5 -58.9(5) . . . . ?
C4 C5 C19 C18 -5.1(5) . . . . ?
C6 C5 C19 C18 115.5(4) . . . . ?
C4 C5 C19 C15 -126.0(4) . . . . ?
C6 C5 C19 C15 -5.4(5) . . . . ?
N1 C3 C20 O5 139.0(7) . . . . ?
C2 C3 C20 O5 10.0(9) . . . . ?
N1 C3 C20 O14 -44.2(7) . . . . ?
C2 C3 C20 O14 -173.3(5) . . . . ?
C8 N2 C22 O7 174.0(5) . . . . ?
C9 N2 C22 O7 -15.3(8) . . . . ?
C8 N2 C22 C14 -5.3(5) . . . . ?
C9 N2 C22 C14 165.4(4) . . . . ?
C7 C14 C22 O7 -171.8(5) . . . . ?
C15 C14 C22 O7 70.7(6) . . . . ?
C7 C14 C22 N2 7.4(5) . . . . ?
C15 C14 C22 N2 -110.1(4) . . . . ?
C26 N4 C25 C35 -49.5(7) . . . . ?
C37 N4 C25 C35 126.3(5) . . . . ?
C26 N4 C25 C24 80.4(6) . . . . ?
C37 N4 C25 C24 -103.9(6) . . . . ?
C36 C24 C25 N4 170.7(7) . . . . ?
C23 C24 C25 N4 49.3(10) . . . . ?
C36 C24 C25 C35 -64.4(10) . . . . ?
C23 C24 C25 C35 174.2(9) . . . . ?
C37 N4 C26 O13 178.5(5) . . . . ?
C25 N4 C26 O13 -5.3(8) . . . . ?
C37 N4 C26 C27 -2.2(6) . . . . ?
C25 N4 C26 C27 174.0(4) . . . . ?
O13 C26 C27 C38 -177.0(5) . . . . ?
N4 C26 C27 C38 3.7(5) . . . . ?
O13 C26 C27 C28 65.7(7) . . . . ?
N4 C26 C27 C28 -113.5(4) . . . . ?
C26 C27 C28 C41 63.1(5) . . . . ?
C38 C27 C28 C41 -51.4(5) . . . . ?
C26 C27 C28 C29 179.0(4) . . . . ?
C38 C27 C28 C29 64.4(5) . . . . ?
C41 C28 C29 C30 -59.5(5) . . . . ?
C27 C28 C29 C30 -176.1(4) . . . . ?
C41 C28 C29 C45 56.7(5) . . . . ?
C27 C28 C29 C45 -59.9(5) . . . . ?
C44 N5 C30 O12 176.6(5) . . . . ?
C31 N5 C30 O12 -5.0(8) . . . . ?
C44 N5 C30 C29 -3.2(6) . . . . ?
C31 N5 C30 C29 175.2(4) . . . . ?
C45 C29 C30 O12 -175.9(6) . . . . ?
C28 C29 C30 O12 -56.4(7) . . . . ?
C45 C29 C30 N5 3.9(5) . . . . ?
C28 C29 C30 N5 123.4(4) . . . . ?
C30 N5 C31 C43 -46.8(6) . . . . ?
C44 N5 C31 C43 131.5(5) . . . . ?
C30 N5 C31 C32 82.1(7) . . . . ?
C44 N5 C31 C32 -99.6(6) . . . . ?
N5 C31 C32 C33 42.9(10) . . . . ?
C43 C31 C32 C33 169.3(8) . . . . ?
N5 C31 C32 C42 157.5(7) . . . . ?
C43 C31 C32 C42 -76.2(9) . . . . ?
N4 C25 C35 O8 -45.8(8) . . . . ?
C24 C25 C35 O8 -172.1(7) . . . . ?
N4 C25 C35 O16 134.8(6) . . . . ?
C24 C25 C35 O16 8.4(8) . . . . ?
C26 N4 C37 O9 178.7(5) . . . . ?
C25 N4 C37 O9 2.5(8) . . . . ?
C26 N4 C37 C38 -0.4(6) . . . . ?
C25 N4 C37 C38 -176.6(4) . . . . ?
O9 C37 C38 C27 -176.4(5) . . . . ?
N4 C37 C38 C27 2.7(5) . . . . ?
O9 C37 C38 C39 -57.9(6) . . . . ?
N4 C37 C38 C39 121.2(4) . . . . ?
C26 C27 C38 C37 -3.8(5) . . . . ?
C28 C27 C38 C37 114.5(4) . . . . ?
C26 C27 C38 C39 -123.3(4) . . . . ?
C28 C27 C38 C39 -5.0(5) . . . . ?
C37 C38 C39 C40 -57.6(5) . . . . ?
C27 C38 C39 C40 58.0(5) . . . . ?
C37 C38 C39 C45 -173.8(4) . . . . ?
C27 C38 C39 C45 -58.2(5) . . . . ?
C45 C39 C40 C41 57.6(6) . . . . ?
C38 C39 C40 C41 -57.0(6) . . . . ?
C39 C40 C41 C28 -1.9(6) . . . . ?
C29 C28 C41 C40 -56.0(5) . . . . ?
C27 C28 C41 C40 58.5(6) . . . . ?
N5 C31 C43 O10 137.2(6) . . . . ?
C32 C31 C43 O10 8.2(9) . . . . ?
N5 C31 C43 O15 -46.9(6) . . . . ?
C32 C31 C43 O15 -175.9(5) . . . . ?
C30 N5 C44 O11 -179.6(5) . . . . ?
C31 N5 C44 O11 2.0(8) . . . . ?
C30 N5 C44 C45 1.2(5) . . . . ?
C31 N5 C44 C45 -177.3(4) . . . . ?
O11 C44 C45 C29 -177.8(5) . . . . ?
N5 C44 C45 C29 1.3(5) . . . . ?
O11 C44 C45 C39 63.2(7) . . . . ?
N5 C44 C45 C39 -117.7(4) . . . . ?
C30 C29 C45 C44 -3.0(5) . . . . ?
C28 C29 C45 C44 -124.0(4) . . . . ?
C30 C29 C45 C39 117.4(4) . . . . ?
C28 C29 C45 C39 -3.6(5) . . . . ?
C40 C39 C45 C44 64.7(5) . . . . ?
C38 C39 C45 C44 179.6(4) . . . . ?
C40 C39 C45 C29 -51.5(5) . . . . ?
C38 C39 C45 C29 63.4(5) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.052



####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2524920'
loop_
_audit_author_name
_audit_author_address
'Zhipeng Zhao'
;China
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 N2 O8'
_chemical_formula_sum            'C22 H26 N2 O8'
_chemical_formula_weight         446.45

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.824(12)
_cell_length_b                   7.078(6)
_cell_length_c                   13.438(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.90(4)
_cell_angle_gamma                90
_cell_volume                     2088(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4053
_cell_measurement_theta_min      6.56
_cell_measurement_theta_max      68.25

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             944
_exptl_transmission_factor_min   0.5884
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8583
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         25.390
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             1921
_reflns_number_gt                1585
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1022P)²+1.6991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1921
_refine_ls_number_parameters     148
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.67104(7) 0.8545(3) 0.34178(13) 0.0509(5) Uani 1 1 d . . . . .
N1 N 0.62411(8) 0.8024(3) 0.45929(13) 0.0363(4) Uani 1 1 d . . . . .
C1 C 0.48358(10) 0.6526(3) 0.27983(17) 0.0393(5) Uani 1 1 d . . . . .
H1 H 0.470794 0.541865 0.301853 0.047 Uiso 1 1 calc R U . . .
O2 O 0.55753(8) 0.8063(3) 0.54531(12) 0.0534(5) Uani 1 1 d . . . . .
C2 C 0.46842(9) 0.8452(3) 0.30944(15) 0.0368(5) Uani 1 1 d . . . . .
H2 H 0.444587 0.837128 0.354532 0.044 Uiso 1 1 calc R U . . .
C3 C 0.52933(9) 0.9515(3) 0.36794(16) 0.0373(5) Uani 1 1 d . . . . .
H3 H 0.521458 1.079978 0.386419 0.045 Uiso 1 1 calc R U . . .
O3 O 0.71243(13) 0.7203(3) 0.73721(15) 0.0873(8) Uani 1 1 d . . . . .
C4 C 0.56588(9) 0.9575(3) 0.29588(16) 0.0365(5) Uani 1 1 d . . . . .
H4 H 0.571871 1.088659 0.278772 0.044 Uiso 1 1 calc R U . . .
O4 O 0.67917(12) 0.9842(3) 0.64607(16) 0.0847(8) Uani 1 1 d . . . . .
H4A H 0.692433 1.031312 0.706581 0.127 Uiso 1 1 calc R U . . .
C5 C 0.62672(10) 0.8679(3) 0.36399(16) 0.0377(5) Uani 1 1 d . . . . .
C9 C 0.67461(17) 0.4138(5) 0.4410(3) 0.0766(9) Uani 1 1 d . . . . .
H9A H 0.639159 0.454582 0.380600 0.115 Uiso 1 1 calc R U . . .
H9B H 0.675126 0.278336 0.444660 0.115 Uiso 1 1 calc R U . . .
H9C H 0.710567 0.457409 0.432196 0.115 Uiso 1 1 calc R U . . .
C8 C 0.67298(11) 0.4952(3) 0.54523(19) 0.0483(6) Uani 1 1 d . . . . .
H8 H 0.709802 0.451016 0.604681 0.058 Uiso 1 1 calc R U . . .
C7 C 0.61917(16) 0.4184(5) 0.5652(3) 0.0836(11) Uani 1 1 d . . . . .
H7A H 0.582087 0.456740 0.507564 0.125 Uiso 1 1 calc R U . . .
H7B H 0.619921 0.466602 0.632473 0.125 Uiso 1 1 calc R U . . .
H7C H 0.621279 0.282943 0.568246 0.125 Uiso 1 1 calc R U . . .
C6 C 0.56954(10) 0.8467(3) 0.46858(16) 0.0388(5) Uani 1 1 d . . . . .
C10 C 0.67631(9) 0.7107(3) 0.54419(16) 0.0409(5) Uani 1 1 d . . . . .
H10 H 0.711583 0.739855 0.526510 0.049 Uiso 1 1 calc R U . . .
C11 C 0.69005(12) 0.8011(4) 0.65385(19) 0.0545(7) Uani 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
O1 C5 1.208(3) . ?
N1 C5 1.386(3) . ?
N1 C6 1.389(3) . ?
N1 C10 1.472(3) . ?
C1 C1 1.320(4) 2_655 ?
C1 C2 1.503(3) . ?
C1 H1 0.9300 . ?
O2 C6 1.207(3) . ?
C2 C3 1.550(3) . ?
C2 C4 1.550(3) 2_655 ?
C2 H2 0.9800 . ?
C3 C6 1.513(3) . ?
C3 C4 1.534(3) . ?
C3 H3 0.9800 . ?
O3 C11 1.184(3) . ?
C4 C5 1.520(3) . ?
C4 H4 0.9800 . ?
O4 C11 1.318(4) . ?
O4 H4A 0.8200 . ?
C9 C8 1.529(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 C7 1.510(4) . ?
C8 C10 1.528(4) . ?
C8 H8 0.9800 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C10 C11 1.521(3) . ?
C10 H10 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
C5 N1 C6 112.81(18) . . ?
C5 N1 C10 122.40(18) . . ?
C6 N1 C10 124.60(18) . . ?
C1 C1 C2 114.90(12) 2_655 . ?
C1 C1 H1 122.5 2_655 . ?
C2 C1 H1 122.5 . . ?
C1 C2 C3 107.49(17) . . ?
C1 C2 C4 108.61(17) . 2_655 ?
C3 C2 C4 105.72(17) . 2_655 ?
C1 C2 H2 111.6 . . ?
C3 C2 H2 111.6 . . ?
C4 C2 H2 111.6 2_655 . ?
C6 C3 C4 105.09(17) . . ?
C6 C3 C2 110.96(18) . . ?
C4 C3 C2 110.04(17) . . ?
C6 C3 H3 110.2 . . ?
C4 C3 H3 110.2 . . ?
C2 C3 H3 110.2 . . ?
C5 C4 C3 104.53(16) . . ?
C5 C4 C2 112.09(18) . 2_655 ?
C3 C4 C2 109.57(17) . 2_655 ?
C5 C4 H4 110.2 . . ?
C3 C4 H4 110.2 . . ?
C2 C4 H4 110.2 2_655 . ?
C11 O4 H4A 109.5 . . ?
O1 C5 N1 124.1(2) . . ?
O1 C5 C4 127.21(19) . . ?
N1 C5 C4 108.72(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 C9 110.7(3) . . ?
C7 C8 C10 114.3(2) . . ?
C9 C8 C10 110.4(2) . . ?
C7 C8 H8 107.0 . . ?
C9 C8 H8 107.0 . . ?
C10 C8 H8 107.0 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C6 N1 124.4(2) . . ?
O2 C6 C3 127.0(2) . . ?
N1 C6 C3 108.63(18) . . ?
N1 C10 C11 111.35(19) . . ?
N1 C10 C8 114.60(18) . . ?
C11 C10 C8 113.80(19) . . ?
N1 C10 H10 105.4 . . ?
C11 C10 H10 105.4 . . ?
C8 C10 H10 105.4 . . ?
O3 C11 O4 123.5(2) . . ?
O3 C11 C10 124.2(2) . . ?
O4 C11 C10 112.0(2) . . ?

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
C1 C1 C2 C3 -56.5(3) 2_655 . . . ?
C1 C1 C2 C4 57.5(3) 2_655 . . 2_655 ?
C1 C2 C3 C6 -59.7(2) . . . . ?
C4 C2 C3 C6 -175.57(16) 2_655 . . . ?
C1 C2 C3 C4 56.2(2) . . . . ?
C4 C2 C3 C4 -59.69(19) 2_655 . . . ?
C6 C3 C4 C5 -4.0(2) . . . . ?
C2 C3 C4 C5 -123.52(19) . . . . ?
C6 C3 C4 C2 116.29(19) . . . 2_655 ?
C2 C3 C4 C2 -3.2(2) . . . 2_655 ?
C6 N1 C5 O1 175.8(2) . . . . ?
C10 N1 C5 O1 0.7(3) . . . . ?
C6 N1 C5 C4 -3.8(2) . . . . ?
C10 N1 C5 C4 -178.89(18) . . . . ?
C3 C4 C5 O1 -174.7(2) . . . . ?
C2 C4 C5 O1 66.7(3) 2_655 . . . ?
C3 C4 C5 N1 4.8(2) . . . . ?
C2 C4 C5 N1 -113.82(19) 2_655 . . . ?
C5 N1 C6 O2 -178.9(2) . . . . ?
C10 N1 C6 O2 -3.9(4) . . . . ?
C5 N1 C6 C3 1.1(2) . . . . ?
C10 N1 C6 C3 176.05(18) . . . . ?
C4 C3 C6 O2 -178.0(2) . . . . ?
C2 C3 C6 O2 -59.1(3) . . . . ?
C4 C3 C6 N1 2.0(2) . . . . ?
C2 C3 C6 N1 120.94(19) . . . . ?
C5 N1 C10 C11 128.5(2) . . . . ?
C6 N1 C10 C11 -46.0(3) . . . . ?
C5 N1 C10 C8 -100.5(2) . . . . ?
C6 N1 C10 C8 84.9(3) . . . . ?
C7 C8 C10 N1 -61.5(3) . . . . ?
C9 C8 C10 N1 64.0(3) . . . . ?
C7 C8 C10 C11 68.2(3) . . . . ?
C9 C8 C10 C11 -166.3(2) . . . . ?
N1 C10 C11 O3 151.3(3) . . . . ?
C8 C10 C11 O3 19.9(4) . . . . ?
N1 C10 C11 O4 -34.3(3) . . . . ?
C8 C10 C11 O4 -165.7(2) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2524919'
loop_
_audit_author_name
_audit_author_address
'Zhipeng Zhao'
;China
China
;
_audit_update_record             
;
2026-01-22 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H26 N2 O8, H2 O'
_chemical_formula_sum            'C22 H28 N2 O9'
_chemical_formula_weight         464.46

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.9137(14)
_cell_length_b                   12.487(2)
_cell_length_c                   13.497(3)
_cell_angle_alpha                101.771(16)
_cell_angle_beta                 93.73(2)
_cell_angle_gamma                96.212(15)
_cell_volume                     1129.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    7729
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      68.32

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             492
_exptl_transmission_factor_min   0.6831
_exptl_transmission_factor_max   0.7530
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.899
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12598
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.400
_diffrn_reflns_theta_max         66.870
_diffrn_reflns_theta_full        66.870
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.894
_reflns_number_total             7182
_reflns_number_gt                6333
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.808
_reflns_Friedel_fraction_full    0.808

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0896P)²+0.3323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2446 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(11)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         7182
_refine_ls_number_parameters     632
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0462(4) 0.5731(2) 1.1004(2) 0.0833(8) Uani 1 1 d . . . . .
H1 H 0.256(4) 0.881(2) 0.759(2) 0.047(7) Uiso 1 1 d . . . . .
O2 O 0.1106(3) 0.79564(18) 0.49811(15) 0.0617(6) Uani 1 1 d . . . . .
O3 O 0.6152(3) 0.6364(2) 0.28527(17) 0.0753(7) Uani 1 1 d . . . . .
O4 O 0.3013(3) 0.5966(2) 0.29846(16) 0.0674(7) Uani 1 1 d . . . . .
O5 O 0.6024(2) 0.59722(15) 0.55069(14) 0.0473(5) Uani 1 1 d . . . . .
H5 H 0.304(3) 0.560(2) 0.2409(18) 0.032(6) Uiso 1 1 d . . . . .
O6 O 0.3648(3) 0.59687(18) 0.95895(14) 0.0619(6) Uani 1 1 d . . . . .
O7 O -0.1546(3) 0.7721(2) 0.89492(16) 0.0674(7) Uani 1 1 d . . . . .
O8 O 1.0088(3) 0.37721(18) -0.08543(17) 0.0681(6) Uani 1 1 d . . . . .
H8 H 1.059571 0.394941 -0.133893 1.3(4) Uiso 1 1 calc R . . . .
O9 O 0.8176(3) 0.21730(19) 0.54119(14) 0.0639(6) Uani 1 1 d . . . . .
H9 H 0.241(7) 0.471(4) 0.072(4) 0.120(16) Uiso 1 1 d . . . . .
O10 O 0.3501(4) 0.3386(3) 0.74358(18) 0.1058(9) Uani 1 1 d . . . . .
H10 H 0.320679 0.281400 0.763102 0.60(14) Uiso 1 1 calc R . . . .
O11 O 0.3152(2) 0.38330(15) 0.43361(13) 0.0436(5) Uani 1 1 d . . . . .
O12 O 0.6286(3) 0.36196(16) 0.04254(13) 0.0511(5) Uani 1 1 d . . . . .
O13 O 1.1225(3) 0.18744(19) 0.14696(15) 0.0608(6) Uani 1 1 d . . . . .
N1 N 0.3689(3) 0.69603(17) 0.50054(14) 0.0372(5) Uani 1 1 d . . . . .
N2 N 0.1034(3) 0.69181(17) 0.95025(14) 0.0412(5) Uani 1 1 d . . . . .
N3 N 0.5415(3) 0.29466(16) 0.50550(13) 0.0366(5) Uani 1 1 d . . . . .
N4 N 0.8847(3) 0.26506(17) 0.07114(13) 0.0364(5) Uani 1 1 d . . . . .
C1 C 0.6663(5) 0.8792(3) 0.5682(2) 0.0569(8) Uani 1 1 d . . . . .
H1A H 0.780820 0.932526 0.583218 0.085 Uiso 1 1 calc R U . . .
H1B H 0.666688 0.831859 0.616066 0.085 Uiso 1 1 calc R U . . .
H1C H 0.551815 0.916441 0.572928 0.085 Uiso 1 1 calc R U . . .
C2 C 0.6657(4) 0.8105(2) 0.46123(19) 0.0441(7) Uani 1 1 d . . . . .
H2 H 0.763549 0.759354 0.461846 0.053 Uiso 1 1 calc R U . . .
C3 C 0.4677(4) 0.7437(2) 0.42315(17) 0.0397(6) Uani 1 1 d . . . . .
H7 H 0.383810 0.795890 0.403862 0.048 Uiso 1 1 calc R U . . .
C4 C 0.1898(4) 0.7259(2) 0.52803(18) 0.0429(7) Uani 1 1 d . . . . .
C5 C 0.1192(3) 0.6579(2) 0.60298(17) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.004265 0.606010 0.572104 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0704(4) 0.7321(2) 0.70271(17) 0.0430(7) Uani 1 1 d . . . . .
H19 H -0.035894 0.775034 0.690668 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0150(3) 0.6519(2) 0.77322(17) 0.0428(7) Uani 1 1 d . . . . .
H20 H -0.096991 0.598319 0.741231 0.051 Uiso 1 1 calc R U . . .
C8 C -0.0307(4) 0.7137(2) 0.87595(19) 0.0454(7) Uani 1 1 d . . . . .
C9 C 0.1067(4) 0.7363(2) 1.06028(18) 0.0488(7) Uani 1 1 d . . . . .
H21 H 0.229715 0.718055 1.088952 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0492(4) 0.6688(2) 1.10199(19) 0.0523(8) Uani 1 1 d . . . . .
C12 C 0.2693(7) 0.9181(3) 1.0375(3) 0.1200(15) Uani 1 1 d . . . . .
H26 H 0.278689 0.996398 1.062352 0.180 Uiso 1 1 calc R U . . .
H4 H 0.229257 0.900624 0.965998 0.180 Uiso 1 1 calc R U . . .
H3 H 0.394354 0.893859 1.048977 0.180 Uiso 1 1 calc R U . . .
C13 C 0.1215(6) 0.8610(3) 1.0925(2) 0.0690(10) Uani 1 1 d . . . . .
H25 H -0.006536 0.883768 1.077567 0.083 Uiso 1 1 calc R U . . .
C14 C 0.2893(4) 0.5952(2) 0.62454(17) 0.0398(6) Uani 1 1 d . . . . .
H18 H 0.247164 0.515607 0.606298 0.048 Uiso 1 1 calc R U . . .
O18 O 0.7028(3) 0.50134(17) 0.88173(14) 0.0558(6) Uani 1 1 d . . . . .
O14 O 0.6440(3) 0.3758(2) 0.70303(16) 0.0754(8) Uani 1 1 d . . . . .
C15 C 0.4433(4) 0.62631(19) 0.55573(17) 0.0378(6) Uani 1 1 d . . . . .
O15 O 1.1957(4) 0.2432(3) -0.1152(2) 0.0980(9) Uani 1 1 d . . . . .
C16 C 0.4699(4) 0.6540(2) 0.32755(17) 0.0429(6) Uani 1 1 d . . . . .
O16 O -0.1882(4) 0.7208(2) 1.1362(3) 0.1262(9) Uani 1 1 d . . . . .
H16 H -0.272438 0.677644 1.152282 0.189 Uiso 1 1 calc R U . . .
C17 C 0.7225(5) 0.8865(3) 0.3882(2) 0.0604(8) Uani 1 1 d . . . . .
H11 H 0.634173 0.941142 0.391069 0.091 Uiso 1 1 calc R U . . .
H13 H 0.715314 0.843528 0.320195 0.091 Uiso 1 1 calc R U . . .
H12 H 0.853342 0.922315 0.408018 0.091 Uiso 1 1 calc R U . . .
O17 O 0.2877(3) 0.45764(17) 0.12206(14) 0.0562(6) Uani 1 1 d . . . . .
C18 C 0.3634(4) 0.6297(2) 0.73850(17) 0.0405(6) Uani 1 1 d . . . . .
H14 H 0.478834 0.594835 0.753950 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4032(3) 0.7529(2) 0.76750(16) 0.0381(6) Uani 1 1 d . . . . .
H15 H 0.524280 0.789863 0.796102 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2531(4) 0.8045(2) 0.74926(18) 0.0411(6) Uani 1 1 d . . . . .
C21 C 0.1875(4) 0.5928(2) 0.79530(18) 0.0438(6) Uani 1 1 d . . . . .
H17 H 0.151116 0.512906 0.773899 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2335(4) 0.6241(2) 0.90894(18) 0.0443(7) Uani 1 1 d . . . . .
C23 C 0.1774(8) 0.8955(4) 1.2077(3) 0.1037(16) Uani 1 1 d . . . . .
H24 H 0.314821 0.893521 1.221449 0.155 Uiso 1 1 calc R U . . .
H23 H 0.105291 0.845690 1.241454 0.155 Uiso 1 1 calc R U . . .
H22 H 0.147049 0.969005 1.232155 0.155 Uiso 1 1 calc R U . . .
C24 C 0.2429(5) 0.0959(3) 0.6376(2) 0.0674(9) Uani 1 1 d . . . . .
H42 H 0.127632 0.132044 0.635027 0.101 Uiso 1 1 calc R U . . .
H41 H 0.306104 0.114958 0.705404 0.101 Uiso 1 1 calc R U . . .
H27 H 0.207444 0.017475 0.618459 0.101 Uiso 1 1 calc R U . . .
C25 C 0.3810(4) 0.1323(2) 0.56496(18) 0.0445(7) Uani 1 1 d . . . . .
H43 H 0.507552 0.106579 0.577518 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4121(3) 0.2588(2) 0.57715(17) 0.0404(6) Uani 1 1 d . . . . .
H37 H 0.284025 0.279378 0.558470 0.048 Uiso 1 1 calc R U . . .
C27 C 0.7349(4) 0.2731(2) 0.49562(17) 0.0408(6) Uani 1 1 d . . . . .
C28 C 0.8148(3) 0.3327(2) 0.41729(16) 0.0361(6) Uani 1 1 d . . . . .
H35 H 0.921676 0.389999 0.449052 0.043 Uiso 1 1 calc R U . . .
H28 H 0.395(5) 0.438(3) 0.094(3) 0.076(11) Uiso 1 1 d . . . . .
C29 C 0.8859(3) 0.2525(2) 0.32710(16) 0.0378(6) Uani 1 1 d . . . . .
H48 H 0.994013 0.215962 0.349699 0.045 Uiso 1 1 calc R U . . .
C30 C 0.9474(3) 0.3215(2) 0.24945(16) 0.0372(6) Uani 1 1 d . . . . .
H49 H 1.056563 0.377927 0.279656 0.045 Uiso 1 1 calc R U . . .
C31 C 1.0027(3) 0.2505(2) 0.15399(18) 0.0410(6) Uani 1 1 d . . . . .
C32 C 0.9148(4) 0.2071(2) -0.03261(17) 0.0423(6) Uani 1 1 d . . . . .
H33 H 0.989789 0.146395 -0.025724 0.051 Uiso 1 1 calc R U . . .
H32 H 0.609(5) 0.464(3) 0.880(2) 0.061(9) Uiso 1 1 d . . . . .
C33 C 1.0407(4) 0.2856(3) -0.08051(18) 0.0496(7) Uani 1 1 d . . . . .
C35 C 0.6011(7) 0.0812(4) -0.0495(3) 0.1057(14) Uani 1 1 d . . . . .
H30 H 0.483109 0.052044 -0.092362 0.159 Uiso 1 1 calc R U . . .
H53 H 0.569332 0.121866 0.014472 0.159 Uiso 1 1 calc R U . . .
H29 H 0.671033 0.021757 -0.038381 0.159 Uiso 1 1 calc R U . . .
C36 C 0.7265(4) 0.1566(3) -0.1001(2) 0.0595(9) Uani 1 1 d . . . . .
H31 H 0.652872 0.216492 -0.111386 0.071 Uiso 1 1 calc R U . . .
H36 H 0.767(6) 0.469(3) 0.924(3) 0.087(12) Uiso 1 1 d . . . . .
C37 C 0.7145(4) 0.1704(2) 0.27834(17) 0.0393(6) Uani 1 1 d . . . . .
H34 H 0.714406 0.094826 0.271900 0.047 Uiso 1 1 calc R U . . .
C38 C 0.5633(3) 0.2140(2) 0.24520(16) 0.0377(6) Uani 1 1 d . . . . .
H47 H 0.448997 0.171583 0.212959 0.045 Uiso 1 1 calc R U . . .
C39 C 0.5916(3) 0.3382(2) 0.26403(16) 0.0357(6) Uani 1 1 d . . . . .
H45 H 0.475509 0.366463 0.238731 0.043 Uiso 1 1 calc R U . . .
C40 C 0.6429(3) 0.3854(2) 0.37861(16) 0.0346(6) Uani 1 1 d . . . . .
H44 H 0.676553 0.465526 0.391013 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4721(4) 0.3245(2) 0.68411(18) 0.0474(7) Uani 1 1 d . . . . .
C43 C 0.2981(5) 0.0799(3) 0.4566(2) 0.0634(9) Uani 1 1 d . . . . .
H38 H 0.282215 0.001092 0.447840 0.095 Uiso 1 1 calc R U . . .
H40 H 0.386100 0.101312 0.409966 0.095 Uiso 1 1 calc R U . . .
H39 H 0.173653 0.104209 0.443691 0.095 Uiso 1 1 calc R U . . .
C44 C 0.4783(3) 0.35748(19) 0.43950(16) 0.0345(6) Uani 1 1 d . . . . .
C45 C 0.7749(3) 0.3757(2) 0.21338(16) 0.0370(6) Uani 1 1 d . . . . .
H46 H 0.805116 0.456132 0.231519 0.044 Uiso 1 1 calc R U . . .
C46 C 0.7484(3) 0.3367(2) 0.09947(16) 0.0371(6) Uani 1 1 d . . . . .
C47 C 0.7793(7) 0.0958(4) -0.2020(3) 0.0933(15) Uani 1 1 d . . . . .
H51 H 0.857391 0.039207 -0.191899 0.140 Uiso 1 1 calc R U . . .
H52 H 0.851951 0.146715 -0.234510 0.140 Uiso 1 1 calc R U . . .
H50 H 0.662118 0.062991 -0.244201 0.140 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
O1 C10 1.193(4) . ?
O2 C4 1.200(4) . ?
O3 C16 1.206(3) . ?
O4 C16 1.293(3) . ?
O4 H5 0.82(2) . ?
O5 C15 1.197(3) . ?
O6 C22 1.215(3) . ?
O7 C8 1.192(4) . ?
O8 C33 1.203(4) . ?
O8 H8 0.8200 . ?
O9 C27 1.186(3) . ?
O10 C41 1.204(4) . ?
O10 H10 0.8200 . ?
O11 C44 1.208(3) . ?
O12 C46 1.203(3) . ?
O13 C31 1.199(3) . ?
N1 C15 1.375(3) . ?
N1 C4 1.383(3) . ?
N1 C3 1.473(3) . ?
N2 C22 1.368(3) . ?
N2 C8 1.409(3) . ?
N2 C9 1.474(3) . ?
N3 C44 1.381(3) . ?
N3 C27 1.401(3) . ?
N3 C26 1.462(3) . ?
N4 C46 1.387(3) . ?
N4 C31 1.395(3) . ?
N4 C32 1.478(3) . ?
C1 C2 1.521(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.524(3) . ?
C2 C17 1.542(4) . ?
C2 H2 0.9800 . ?
C3 C16 1.528(3) . ?
C3 H7 0.9800 . ?
C4 C5 1.519(4) . ?
C5 C14 1.527(4) . ?
C5 C6 1.549(3) . ?
C5 H6 0.9800 . ?
C6 C20 1.492(3) . ?
C6 C7 1.552(4) . ?
C6 H19 0.9800 . ?
C7 C21 1.513(4) . ?
C7 C8 1.514(3) . ?
C7 H20 0.9800 . ?
C9 C10 1.505(4) . ?
C9 C13 1.518(4) . ?
C9 H21 0.9800 . ?
C10 O16 1.275(4) . ?
C12 C13 1.504(5) . ?
C12 H26 0.9600 . ?
C12 H4 0.9600 . ?
C12 H3 0.9600 . ?
C13 C23 1.538(5) . ?
C13 H25 0.9800 . ?
C14 C15 1.528(3) . ?
C14 C18 1.547(3) . ?
C14 H18 0.9800 . ?
O18 H32 0.75(3) . ?
O18 H36 0.89(4) . ?
O14 C41 1.272(3) . ?
O15 C33 1.316(4) . ?
O16 H16 0.8200 . ?
C17 H11 0.9600 . ?
C17 H13 0.9600 . ?
C17 H12 0.9600 . ?
O17 H9 0.78(5) . ?
O17 H28 0.89(4) . ?
C18 C19 1.498(4) . ?
C18 C21 1.557(3) . ?
C18 H14 0.9800 . ?
C19 C20 1.315(4) . ?
C19 H15 0.9300 . ?
C20 H1 0.94(3) . ?
C21 C22 1.507(3) . ?
C21 H17 0.9800 . ?
C23 H24 0.9600 . ?
C23 H23 0.9600 . ?
C23 H22 0.9600 . ?
C24 C25 1.513(4) . ?
C24 H42 0.9600 . ?
C24 H41 0.9600 . ?
C24 H27 0.9600 . ?
C25 C43 1.521(4) . ?
C25 C26 1.545(4) . ?
C25 H43 0.9800 . ?
C26 C41 1.515(3) . ?
C26 H37 0.9800 . ?
C27 C28 1.512(4) . ?
C28 C40 1.531(3) . ?
C28 C29 1.554(3) . ?
C28 H35 0.9800 . ?
C29 C37 1.499(3) . ?
C29 C30 1.539(4) . ?
C29 H48 0.9800 . ?
C30 C31 1.504(3) . ?
C30 C45 1.533(4) . ?
C30 H49 0.9800 . ?
C32 C33 1.511(4) . ?
C32 C36 1.535(4) . ?
C32 H33 0.9800 . ?
C35 C36 1.505(5) . ?
C35 H30 0.9600 . ?
C35 H53 0.9600 . ?
C35 H29 0.9600 . ?
C36 C47 1.517(5) . ?
C36 H31 0.9800 . ?
C37 C38 1.323(4) . ?
C37 H34 0.9300 . ?
C38 C39 1.509(3) . ?
C38 H47 0.9300 . ?
C39 C40 1.541(3) . ?
C39 C45 1.551(3) . ?
C39 H45 0.9800 . ?
C40 C44 1.498(3) . ?
C40 H44 0.9800 . ?
C43 H38 0.9600 . ?
C43 H40 0.9600 . ?
C43 H39 0.9600 . ?
C45 C46 1.508(3) . ?
C45 H46 0.9800 . ?
C47 H51 0.9600 . ?
C47 H52 0.9600 . ?
C47 H50 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
C16 O4 H5 109.3(17) . . ?
C33 O8 H8 109.5 . . ?
C41 O10 H10 109.5 . . ?
C15 N1 C4 113.8(2) . . ?
C15 N1 C3 125.9(2) . . ?
C4 N1 C3 120.2(2) . . ?
C22 N2 C8 112.37(19) . . ?
C22 N2 C9 123.0(2) . . ?
C8 N2 C9 124.7(2) . . ?
C44 N3 C27 112.99(19) . . ?
C44 N3 C26 120.57(19) . . ?
C27 N3 C26 126.4(2) . . ?
C46 N4 C31 112.58(18) . . ?
C46 N4 C32 127.61(19) . . ?
C31 N4 C32 119.8(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 112.1(2) . . ?
C1 C2 C17 109.6(2) . . ?
C3 C2 C17 109.6(2) . . ?
C1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C17 C2 H2 108.5 . . ?
N1 C3 C2 114.50(19) . . ?
N1 C3 C16 109.5(2) . . ?
C2 C3 C16 114.3(2) . . ?
N1 C3 H7 105.9 . . ?
C2 C3 H7 105.9 . . ?
C16 C3 H7 105.9 . . ?
O2 C4 N1 124.4(2) . . ?
O2 C4 C5 127.5(2) . . ?
N1 C4 C5 108.0(2) . . ?
C4 C5 C14 104.88(19) . . ?
C4 C5 C6 111.6(2) . . ?
C14 C5 C6 110.09(19) . . ?
C4 C5 H6 110.1 . . ?
C14 C5 H6 110.1 . . ?
C6 C5 H6 110.1 . . ?
C20 C6 C5 107.64(19) . . ?
C20 C6 C7 108.3(2) . . ?
C5 C6 C7 105.3(2) . . ?
C20 C6 H19 111.8 . . ?
C5 C6 H19 111.8 . . ?
C7 C6 H19 111.8 . . ?
C21 C7 C8 105.1(2) . . ?
C21 C7 C6 110.0(2) . . ?
C8 C7 C6 111.3(2) . . ?
C21 C7 H20 110.1 . . ?
C8 C7 H20 110.1 . . ?
C6 C7 H20 110.1 . . ?
O7 C8 N2 123.6(2) . . ?
O7 C8 C7 128.4(3) . . ?
N2 C8 C7 107.9(2) . . ?
N2 C9 C10 108.5(2) . . ?
N2 C9 C13 115.8(2) . . ?
C10 C9 C13 117.7(2) . . ?
N2 C9 H21 104.4 . . ?
C10 C9 H21 104.4 . . ?
C13 C9 H21 104.4 . . ?
O1 C10 O16 122.5(3) . . ?
O1 C10 C9 122.6(3) . . ?
O16 C10 C9 114.9(3) . . ?
C13 C12 H26 109.5 . . ?
C13 C12 H4 109.5 . . ?
H26 C12 H4 109.5 . . ?
C13 C12 H3 109.5 . . ?
H26 C12 H3 109.5 . . ?
H4 C12 H3 109.5 . . ?
C12 C13 C9 112.1(3) . . ?
C12 C13 C23 109.6(3) . . ?
C9 C13 C23 109.1(3) . . ?
C12 C13 H25 108.6 . . ?
C9 C13 H25 108.6 . . ?
C23 C13 H25 108.6 . . ?
C5 C14 C15 104.8(2) . . ?
C5 C14 C18 109.64(19) . . ?
C15 C14 C18 112.45(19) . . ?
C5 C14 H18 109.9 . . ?
C15 C14 H18 109.9 . . ?
C18 C14 H18 109.9 . . ?
H32 O18 H36 94(4) . . ?
O5 C15 N1 125.2(2) . . ?
O5 C15 C14 126.8(2) . . ?
N1 C15 C14 108.0(2) . . ?
O3 C16 O4 123.4(2) . . ?
O3 C16 C3 123.5(2) . . ?
O4 C16 C3 113.1(2) . . ?
C10 O16 H16 109.5 . . ?
C2 C17 H11 109.5 . . ?
C2 C17 H13 109.5 . . ?
H11 C17 H13 109.5 . . ?
C2 C17 H12 109.5 . . ?
H11 C17 H12 109.5 . . ?
H13 C17 H12 109.5 . . ?
H9 O17 H28 94(4) . . ?
C19 C18 C14 108.9(2) . . ?
C19 C18 C21 107.82(19) . . ?
C14 C18 C21 104.75(19) . . ?
C19 C18 H14 111.7 . . ?
C14 C18 H14 111.7 . . ?
C21 C18 H14 111.7 . . ?
C20 C19 C18 114.6(2) . . ?
C20 C19 H15 122.7 . . ?
C18 C19 H15 122.7 . . ?
C19 C20 C6 115.5(2) . . ?
C19 C20 H1 125.4(17) . . ?
C6 C20 H1 119.0(17) . . ?
C22 C21 C7 105.4(2) . . ?
C22 C21 C18 111.6(2) . . ?
C7 C21 C18 110.2(2) . . ?
C22 C21 H17 109.9 . . ?
C7 C21 H17 109.9 . . ?
C18 C21 H17 109.9 . . ?
O6 C22 N2 123.4(2) . . ?
O6 C22 C21 127.4(2) . . ?
N2 C22 C21 109.2(2) . . ?
C13 C23 H24 109.5 . . ?
C13 C23 H23 109.5 . . ?
H24 C23 H23 109.5 . . ?
C13 C23 H22 109.5 . . ?
H24 C23 H22 109.5 . . ?
H23 C23 H22 109.5 . . ?
C25 C24 H42 109.5 . . ?
C25 C24 H41 109.5 . . ?
H42 C24 H41 109.5 . . ?
C25 C24 H27 109.5 . . ?
H42 C24 H27 109.5 . . ?
H41 C24 H27 109.5 . . ?
C24 C25 C43 108.9(2) . . ?
C24 C25 C26 112.5(2) . . ?
C43 C25 C26 109.0(2) . . ?
C24 C25 H43 108.8 . . ?
C43 C25 H43 108.8 . . ?
C26 C25 H43 108.8 . . ?
N3 C26 C41 110.78(19) . . ?
N3 C26 C25 112.87(19) . . ?
C41 C26 C25 115.7(2) . . ?
N3 C26 H37 105.5 . . ?
C41 C26 H37 105.5 . . ?
C25 C26 H37 105.5 . . ?
O9 C27 N3 125.0(2) . . ?
O9 C27 C28 127.2(2) . . ?
N3 C27 C28 107.8(2) . . ?
C27 C28 C40 104.99(19) . . ?
C27 C28 C29 112.0(2) . . ?
C40 C28 C29 109.44(17) . . ?
C27 C28 H35 110.1 . . ?
C40 C28 H35 110.1 . . ?
C29 C28 H35 110.1 . . ?
C37 C29 C30 107.80(18) . . ?
C37 C29 C28 107.74(19) . . ?
C30 C29 C28 106.7(2) . . ?
C37 C29 H48 111.4 . . ?
C30 C29 H48 111.4 . . ?
C28 C29 H48 111.4 . . ?
C31 C30 C45 104.27(18) . . ?
C31 C30 C29 111.6(2) . . ?
C45 C30 C29 110.56(19) . . ?
C31 C30 H49 110.1 . . ?
C45 C30 H49 110.1 . . ?
C29 C30 H49 110.1 . . ?
O13 C31 N4 123.4(2) . . ?
O13 C31 C30 127.4(2) . . ?
N4 C31 C30 109.1(2) . . ?
N4 C32 C33 108.17(19) . . ?
N4 C32 C36 114.8(2) . . ?
C33 C32 C36 112.0(2) . . ?
N4 C32 H33 107.1 . . ?
C33 C32 H33 107.1 . . ?
C36 C32 H33 107.1 . . ?
O8 C33 O15 122.7(3) . . ?
O8 C33 C32 125.1(3) . . ?
O15 C33 C32 112.1(3) . . ?
C36 C35 H30 109.5 . . ?
C36 C35 H53 109.5 . . ?
H30 C35 H53 109.5 . . ?
C36 C35 H29 109.5 . . ?
H30 C35 H29 109.5 . . ?
H53 C35 H29 109.5 . . ?
C35 C36 C47 111.2(3) . . ?
C35 C36 C32 111.0(3) . . ?
C47 C36 C32 109.1(3) . . ?
C35 C36 H31 108.5 . . ?
C47 C36 H31 108.5 . . ?
C32 C36 H31 108.5 . . ?
C38 C37 C29 114.7(2) . . ?
C38 C37 H34 122.6 . . ?
C29 C37 H34 122.6 . . ?
C37 C38 C39 114.4(2) . . ?
C37 C38 H47 122.8 . . ?
C39 C38 H47 122.8 . . ?
C38 C39 C40 109.0(2) . . ?
C38 C39 C45 108.88(19) . . ?
C40 C39 C45 104.75(17) . . ?
C38 C39 H45 111.3 . . ?
C40 C39 H45 111.3 . . ?
C45 C39 H45 111.3 . . ?
C44 C40 C28 105.4(2) . . ?
C44 C40 C39 111.75(18) . . ?
C28 C40 C39 109.92(18) . . ?
C44 C40 H44 109.9 . . ?
C28 C40 H44 109.9 . . ?
C39 C40 H44 109.9 . . ?
O10 C41 O14 122.0(2) . . ?
O10 C41 C26 119.3(2) . . ?
O14 C41 C26 117.9(2) . . ?
C25 C43 H38 109.5 . . ?
C25 C43 H40 109.5 . . ?
H38 C43 H40 109.5 . . ?
C25 C43 H39 109.5 . . ?
H38 C43 H39 109.5 . . ?
H40 C43 H39 109.5 . . ?
O11 C44 N3 123.9(2) . . ?
O11 C44 C40 127.3(2) . . ?
N3 C44 C40 108.8(2) . . ?
C46 C45 C30 105.76(19) . . ?
C46 C45 C39 111.68(18) . . ?
C30 C45 C39 108.8(2) . . ?
C46 C45 H46 110.2 . . ?
C30 C45 H46 110.2 . . ?
C39 C45 H46 110.2 . . ?
O12 C46 N4 125.5(2) . . ?
O12 C46 C45 126.3(2) . . ?
N4 C46 C45 108.2(2) . . ?
C36 C47 H51 109.5 . . ?
C36 C47 H52 109.5 . . ?
H51 C47 H52 109.5 . . ?
C36 C47 H50 109.5 . . ?
H51 C47 H50 109.5 . . ?
H52 C47 H50 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
C15 N1 C3 C2 -57.3(3) . . . . ?
C4 N1 C3 C2 118.5(2) . . . . ?
C15 N1 C3 C16 72.6(3) . . . . ?
C4 N1 C3 C16 -111.6(2) . . . . ?
C1 C2 C3 N1 -39.2(3) . . . . ?
C17 C2 C3 N1 -161.2(2) . . . . ?
C1 C2 C3 C16 -166.6(2) . . . . ?
C17 C2 C3 C16 71.4(3) . . . . ?
C15 N1 C4 O2 170.9(2) . . . . ?
C3 N1 C4 O2 -5.4(3) . . . . ?
C15 N1 C4 C5 -7.6(3) . . . . ?
C3 N1 C4 C5 176.12(18) . . . . ?
O2 C4 C5 C14 -172.1(2) . . . . ?
N1 C4 C5 C14 6.3(2) . . . . ?
O2 C4 C5 C6 -52.9(3) . . . . ?
N1 C4 C5 C6 125.5(2) . . . . ?
C4 C5 C6 C20 -60.8(3) . . . . ?
C14 C5 C6 C20 55.2(3) . . . . ?
C4 C5 C6 C7 -176.20(19) . . . . ?
C14 C5 C6 C7 -60.2(2) . . . . ?
C20 C6 C7 C21 -52.8(3) . . . . ?
C5 C6 C7 C21 62.1(2) . . . . ?
C20 C6 C7 C8 63.3(3) . . . . ?
C5 C6 C7 C8 178.23(19) . . . . ?
C22 N2 C8 O7 -178.7(3) . . . . ?
C9 N2 C8 O7 1.0(4) . . . . ?
C22 N2 C8 C7 0.7(3) . . . . ?
C9 N2 C8 C7 -179.6(2) . . . . ?
C21 C7 C8 O7 179.3(3) . . . . ?
C6 C7 C8 O7 60.3(4) . . . . ?
C21 C7 C8 N2 -0.1(3) . . . . ?
C6 C7 C8 N2 -119.1(2) . . . . ?
C22 N2 C9 C10 -100.6(3) . . . . ?
C8 N2 C9 C10 79.7(3) . . . . ?
C22 N2 C9 C13 124.4(3) . . . . ?
C8 N2 C9 C13 -55.3(3) . . . . ?
N2 C9 C10 O1 63.3(4) . . . . ?
C13 C9 C10 O1 -162.8(3) . . . . ?
N2 C9 C10 O16 -114.6(3) . . . . ?
C13 C9 C10 O16 19.4(4) . . . . ?
N2 C9 C13 C12 -43.6(4) . . . . ?
C10 C9 C13 C12 -174.3(3) . . . . ?
N2 C9 C13 C23 -165.2(3) . . . . ?
C10 C9 C13 C23 64.1(4) . . . . ?
C4 C5 C14 C15 -3.1(2) . . . . ?
C6 C5 C14 C15 -123.2(2) . . . . ?
C4 C5 C14 C18 117.9(2) . . . . ?
C6 C5 C14 C18 -2.3(3) . . . . ?
C4 N1 C15 O5 -173.6(2) . . . . ?
C3 N1 C15 O5 2.5(3) . . . . ?
C4 N1 C15 C14 5.5(2) . . . . ?
C3 N1 C15 C14 -178.44(19) . . . . ?
C5 C14 C15 O5 178.0(2) . . . . ?
C18 C14 C15 O5 58.9(3) . . . . ?
C5 C14 C15 N1 -1.1(2) . . . . ?
C18 C14 C15 N1 -120.2(2) . . . . ?
N1 C3 C16 O3 -129.7(3) . . . . ?
C2 C3 C16 O3 0.3(4) . . . . ?
N1 C3 C16 O4 48.2(3) . . . . ?
C2 C3 C16 O4 178.2(2) . . . . ?
C5 C14 C18 C19 -52.0(3) . . . . ?
C15 C14 C18 C19 64.2(3) . . . . ?
C5 C14 C18 C21 63.1(2) . . . . ?
C15 C14 C18 C21 179.3(2) . . . . ?
C14 C18 C19 C20 56.6(3) . . . . ?
C21 C18 C19 C20 -56.5(3) . . . . ?
C18 C19 C20 C6 -0.3(3) . . . . ?
C5 C6 C20 C19 -56.7(3) . . . . ?
C7 C6 C20 C19 56.7(3) . . . . ?
C8 C7 C21 C22 -0.5(3) . . . . ?
C6 C7 C21 C22 119.4(2) . . . . ?
C8 C7 C21 C18 -121.1(2) . . . . ?
C6 C7 C21 C18 -1.1(2) . . . . ?
C19 C18 C21 C22 -62.2(3) . . . . ?
C14 C18 C21 C22 -178.1(2) . . . . ?
C19 C18 C21 C7 54.5(2) . . . . ?
C14 C18 C21 C7 -61.4(2) . . . . ?
C8 N2 C22 O6 178.1(2) . . . . ?
C9 N2 C22 O6 -1.6(4) . . . . ?
C8 N2 C22 C21 -1.0(3) . . . . ?
C9 N2 C22 C21 179.3(2) . . . . ?
C7 C21 C22 O6 -178.1(3) . . . . ?
C18 C21 C22 O6 -58.5(4) . . . . ?
C7 C21 C22 N2 0.9(3) . . . . ?
C18 C21 C22 N2 120.5(2) . . . . ?
C44 N3 C26 C41 -105.8(2) . . . . ?
C27 N3 C26 C41 73.2(3) . . . . ?
C44 N3 C26 C25 122.6(2) . . . . ?
C27 N3 C26 C25 -58.4(3) . . . . ?
C24 C25 C26 N3 -178.5(2) . . . . ?
C43 C25 C26 N3 -57.8(3) . . . . ?
C24 C25 C26 C41 52.4(3) . . . . ?
C43 C25 C26 C41 173.2(2) . . . . ?
C44 N3 C27 O9 -176.7(2) . . . . ?
C26 N3 C27 O9 4.2(4) . . . . ?
C44 N3 C27 C28 2.9(2) . . . . ?
C26 N3 C27 C28 -176.18(19) . . . . ?
O9 C27 C28 C40 176.4(2) . . . . ?
N3 C27 C28 C40 -3.2(2) . . . . ?
O9 C27 C28 C29 57.8(3) . . . . ?
N3 C27 C28 C29 -121.9(2) . . . . ?
C27 C28 C29 C37 60.0(3) . . . . ?
C40 C28 C29 C37 -56.0(3) . . . . ?
C27 C28 C29 C30 175.52(18) . . . . ?
C40 C28 C29 C30 59.5(2) . . . . ?
C37 C29 C30 C31 -59.5(3) . . . . ?
C28 C29 C30 C31 -174.97(18) . . . . ?
C37 C29 C30 C45 56.1(2) . . . . ?
C28 C29 C30 C45 -59.4(2) . . . . ?
C46 N4 C31 O13 175.7(2) . . . . ?
C32 N4 C31 O13 -4.7(4) . . . . ?
C46 N4 C31 C30 -1.7(3) . . . . ?
C32 N4 C31 C30 177.8(2) . . . . ?
C45 C30 C31 O13 -174.7(3) . . . . ?
C29 C30 C31 O13 -55.3(3) . . . . ?
C45 C30 C31 N4 2.6(3) . . . . ?
C29 C30 C31 N4 122.0(2) . . . . ?
C46 N4 C32 C33 82.6(3) . . . . ?
C31 N4 C32 C33 -96.9(3) . . . . ?
C46 N4 C32 C36 -43.3(3) . . . . ?
C31 N4 C32 C36 137.2(3) . . . . ?
N4 C32 C33 O8 -52.3(3) . . . . ?
C36 C32 C33 O8 75.3(3) . . . . ?
N4 C32 C33 O15 126.2(2) . . . . ?
C36 C32 C33 O15 -106.2(3) . . . . ?
N4 C32 C36 C35 -54.6(4) . . . . ?
C33 C32 C36 C35 -178.5(3) . . . . ?
N4 C32 C36 C47 -177.5(3) . . . . ?
C33 C32 C36 C47 58.6(4) . . . . ?
C30 C29 C37 C38 -56.9(3) . . . . ?
C28 C29 C37 C38 58.0(3) . . . . ?
C29 C37 C38 C39 -0.7(3) . . . . ?
C37 C38 C39 C40 -56.3(3) . . . . ?
C37 C38 C39 C45 57.4(3) . . . . ?
C27 C28 C40 C44 2.4(2) . . . . ?
C29 C28 C40 C44 122.74(19) . . . . ?
C27 C28 C40 C39 -118.2(2) . . . . ?
C29 C28 C40 C39 2.2(3) . . . . ?
C38 C39 C40 C44 -64.2(3) . . . . ?
C45 C39 C40 C44 179.4(2) . . . . ?
C38 C39 C40 C28 52.4(2) . . . . ?
C45 C39 C40 C28 -64.0(2) . . . . ?
N3 C26 C41 O10 151.5(3) . . . . ?
C25 C26 C41 O10 -78.4(4) . . . . ?
N3 C26 C41 O14 -18.7(4) . . . . ?
C25 C26 C41 O14 111.4(3) . . . . ?
C27 N3 C44 O11 178.2(2) . . . . ?
C26 N3 C44 O11 -2.7(3) . . . . ?
C27 N3 C44 C40 -1.3(2) . . . . ?
C26 N3 C44 C40 177.82(18) . . . . ?
C28 C40 C44 O11 179.7(2) . . . . ?
C39 C40 C44 O11 -60.9(3) . . . . ?
C28 C40 C44 N3 -0.8(2) . . . . ?
C39 C40 C44 N3 118.6(2) . . . . ?
C31 C30 C45 C46 -2.5(2) . . . . ?
C29 C30 C45 C46 -122.7(2) . . . . ?
C31 C30 C45 C39 117.6(2) . . . . ?
C29 C30 C45 C39 -2.6(2) . . . . ?
C38 C39 C45 C46 64.0(3) . . . . ?
C40 C39 C45 C46 -179.5(2) . . . . ?
C38 C39 C45 C30 -52.4(2) . . . . ?
C40 C39 C45 C30 64.1(2) . . . . ?
C31 N4 C46 O12 -179.2(2) . . . . ?
C32 N4 C46 O12 1.3(4) . . . . ?
C31 N4 C46 C45 0.0(3) . . . . ?
C32 N4 C46 C45 -179.5(2) . . . . ?
C30 C45 C46 O12 -179.2(2) . . . . ?
C39 C45 C46 O12 62.7(3) . . . . ?
C30 C45 C46 N4 1.6(2) . . . . ?
C39 C45 C46 N4 -116.5(2) . . . . ?

_refine_diff_density_max         0.525
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.050



