# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cu_jlyy_3_0m
_database_code_depnum_ccdc_archive 'CCDC 2401504'
loop_
_audit_author_name
_audit_author_address
YingJin
;Jilin Medical University
China
;
_audit_update_record             
;
2024-11-09 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
;
_audit_creation_date             2024-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H25 N O5'
_chemical_formula_sum            'C28 H25 N O5'
_chemical_formula_weight         455.49
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.0276(3)
_cell_length_b                   9.3040(2)
_cell_length_c                   20.1531(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.8810(10)
_cell_angle_gamma                90
_cell_volume                     2605.39(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    223.15
_cell_measurement_theta_max      68.400
_cell_measurement_theta_min      3.180
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.920
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.2295
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0619 after correction.
The Ratio of minimum to maximum transmission is 0.7170.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52495
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.609
_diffrn_reflns_theta_min         3.180
_diffrn_ambient_temperature      223.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                8541
_reflns_number_total             9518
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.139
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details 
;
 Flack x determined using 3665 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         9518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.044
_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)+(0.0398P)²+0.0705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0726
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Others
 Fixed Y: O4(0.789889)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C9(H9), C11(H11), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C34(H34), C37(H37), C46(H46), C47(H47), C48(H48), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
3.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C56(H56A,H56B,
 H56C), C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2A), O10(H10)
;
_atom_sites_solution_hydrogens   mixed
_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
O1 O 1.06194(9) 0.5321(2) 0.31446(7) 0.0523(3) Uani 1 1 d . . . . .
N1 N 0.93001(11) 0.5395(2) 0.23607(8) 0.0380(3) Uani 1 1 d . . . . .
H1 H 0.9678(16) 0.510(2) 0.2071(11) 0.043(6) Uiso 1 1 d . . . . .
C2 C 0.78138(18) 0.1333(3) 0.04641(13) 0.0603(6) Uani 1 1 d . . . . .
H2 H 0.774656 0.042568 0.025765 0.072 Uiso 1 1 calc R U . . .
O2 O 0.91175(9) 0.83646(18) 0.22040(7) 0.0441(3) Uani 1 1 d . . . . .
H2A H 0.947810 0.787622 0.247713 0.066 Uiso 1 1 calc R U . . .
C3 C 0.81864(17) 0.1442(2) 0.11455(13) 0.0552(5) Uani 1 1 d . . . . .
H3 H 0.837702 0.060533 0.138997 0.066 Uiso 1 1 calc R U . . .
O3 O 0.92170(9) 0.63054(19) 0.33676(6) 0.0471(3) Uani 1 1 d . . . . .
C4 C 0.82754(15) 0.2751(2) 0.14580(11) 0.0452(4) Uani 1 1 d . . . . .
H4 H 0.8542(18) 0.276(3) 0.1949(15) 0.065(7) Uiso 1 1 d . . . . .
O4 O 0.79562(9) 0.789889 0.13095(6) 0.0386(3) Uani 1 1 d . . . . .
O5 O 0.73167(11) 0.78012(18) -0.00115(7) 0.0481(3) Uani 1 1 d . . . . .
C5 C 0.79964(13) 0.4023(2) 0.10996(9) 0.0373(4) Uani 1 1 d . . . . .
C6 C 0.80574(12) 0.5423(2) 0.13848(9) 0.0343(4) Uani 1 1 d . . . . .
C7 C 0.78361(12) 0.6601(2) 0.09968(9) 0.0341(3) Uani 1 1 d . . . . .
C8 C 0.74966(12) 0.6512(2) 0.03032(9) 0.0373(4) Uani 1 1 d . . . . .
C9 C 0.73918(13) 0.5176(2) 0.00218(9) 0.0419(4) Uani 1 1 d . . . . .
H9 H 0.714993 0.508710 -0.043495 0.050 Uiso 1 1 calc R U . . .
C10 C 0.76407(13) 0.3924(2) 0.04048(10) 0.0402(4) Uani 1 1 d . . . . .
C11 C 0.75506(16) 0.2535(3) 0.01028(12) 0.0523(5) Uani 1 1 d . . . . .
H11 H 0.730514 0.245046 -0.035354 0.063 Uiso 1 1 calc R U . . .
C12 C 0.83393(12) 0.5911(2) 0.21023(9) 0.0353(4) Uani 1 1 d . . . . .
C13 C 0.75717(13) 0.5583(2) 0.25488(9) 0.0377(4) Uani 1 1 d . . . . .
C14 C 0.71032(12) 0.6856(2) 0.26815(9) 0.0386(4) Uani 1 1 d . . . . .
C15 C 0.63356(13) 0.6913(3) 0.30627(10) 0.0459(4) Uani 1 1 d . . . . .
C16 C 0.60461(15) 0.5586(3) 0.33147(11) 0.0546(5) Uani 1 1 d . . . . .
H16 H 0.553049 0.555780 0.356713 0.066 Uiso 1 1 calc R U . . .
C17 C 0.65106(17) 0.4355(3) 0.31928(11) 0.0540(5) Uani 1 1 d . . . . .
H17 H 0.631313 0.349005 0.337281 0.065 Uiso 1 1 calc R U . . .
C18 C 0.72835(15) 0.4318(3) 0.28045(10) 0.0470(4) Uani 1 1 d . . . . .
H18 H 0.758837 0.344656 0.272561 0.056 Uiso 1 1 calc R U . . .
C19 C 0.59345(15) 0.8292(3) 0.31486(11) 0.0528(5) Uani 1 1 d . . . . .
H19 H 0.541286 0.838954 0.339238 0.063 Uiso 1 1 calc R U . . .
C20 C 0.63080(16) 0.9480(3) 0.28761(12) 0.0564(5) Uani 1 1 d . . . . .
H20 H 0.603589 1.038302 0.294293 0.068 Uiso 1 1 calc R U . . .
C21 C 0.70825(15) 0.9407(3) 0.25001(11) 0.0479(5) Uani 1 1 d . . . . .
H21 H 0.732137 1.024009 0.231670 0.057 Uiso 1 1 calc R U . . .
C22 C 0.74783(13) 0.8084(2) 0.24093(9) 0.0380(4) Uani 1 1 d . . . . .
C23 C 0.82679(13) 0.7633(2) 0.20207(9) 0.0358(4) Uani 1 1 d . . . . .
C24 C 0.97847(13) 0.5669(2) 0.29779(9) 0.0391(4) Uani 1 1 d . . . . .
C25 C 0.9832(3) 0.5398(4) 0.44692(13) 0.0919(10) Uani 1 1 d . . . . .
H25A H 0.930800 0.471100 0.439191 0.138 Uiso 1 1 calc R U . . .
H25B H 0.994297 0.565000 0.494055 0.138 Uiso 1 1 calc R U . . .
H25C H 1.041072 0.497535 0.433963 0.138 Uiso 1 1 calc R U . . .
C26 C 0.95736(16) 0.6724(3) 0.40603(10) 0.0529(5) Uani 1 1 d . . . . .
C27 C 0.8705(2) 0.7476(4) 0.42642(14) 0.0811(8) Uani 1 1 d . . . . .
H27A H 0.854490 0.830063 0.397623 0.122 Uiso 1 1 calc R U . . .
H27B H 0.884857 0.779301 0.472564 0.122 Uiso 1 1 calc R U . . .
H27C H 0.816487 0.681628 0.422195 0.122 Uiso 1 1 calc R U . . .
C28 C 1.0407(2) 0.7750(4) 0.40603(19) 0.0864(9) Uani 1 1 d . . . . .
H28A H 1.095509 0.723974 0.393037 0.130 Uiso 1 1 calc R U . . .
H28B H 1.057656 0.814791 0.450569 0.130 Uiso 1 1 calc R U . . .
H28C H 1.022411 0.852184 0.374479 0.130 Uiso 1 1 calc R U . . .
C56 C 0.69040(19) 0.7730(3) -0.06957(11) 0.0624(6) Uani 1 1 d . . . . .
H56A H 0.734910 0.725724 -0.095304 0.094 Uiso 1 1 calc R U . . .
H56B H 0.677327 0.869438 -0.086677 0.094 Uiso 1 1 calc R U . . .
H56C H 0.630792 0.718835 -0.073394 0.094 Uiso 1 1 calc R U . . .
C1 C 1.5520(2) 0.9262(4) 0.07095(16) 0.0778(8) Uani 1 1 d . . . . .
H1A H 1.534398 0.864956 0.032248 0.117 Uiso 1 1 calc R U . . .
H1B H 1.613551 0.895553 0.094573 0.117 Uiso 1 1 calc R U . . .
H1C H 1.556730 1.024959 0.056382 0.117 Uiso 1 1 calc R U . . .
N2 N 1.25577(13) 0.6247(2) 0.29670(8) 0.0500(4) Uani 1 1 d . . . . .
H2B H 1.204(2) 0.584(3) 0.2998(13) 0.058(7) Uiso 1 1 d . . . . .
O6 O 1.48074(11) 0.9160(2) 0.11431(9) 0.0613(4) Uani 1 1 d . . . . .
O7 O 1.33218(10) 0.89177(19) 0.18498(8) 0.0552(4) Uani 1 1 d . . . . .
O8 O 1.38176(11) 0.7512(2) 0.35082(8) 0.0676(5) Uani 1 1 d . . . . .
O9 O 1.29154(12) 0.6023(2) 0.40575(8) 0.0701(5) Uani 1 1 d . . . . .
O10 O 1.24906(13) 0.9267(2) 0.27485(9) 0.0695(5) Uani 1 1 d . . . . .
H10 H 1.297039 0.907798 0.302364 0.104 Uiso 1 1 calc R U . . .
C29 C 1.4449(3) 0.5992(7) 0.48071(19) 0.139(2) Uani 1 1 d . . . . .
H29A H 1.478402 0.663553 0.453929 0.209 Uiso 1 1 calc R U . . .
H29B H 1.451167 0.501119 0.465527 0.209 Uiso 1 1 calc R U . . .
H29C H 1.472626 0.606838 0.527380 0.209 Uiso 1 1 calc R U . . .
C30 C 1.3390(2) 0.6399(5) 0.47333(13) 0.0929(11) Uani 1 1 d . . . . .
C31 C 1.3230(3) 0.7971(7) 0.48555(19) 0.1286(18) Uani 1 1 d . . . . .
H31A H 1.254538 0.817284 0.479231 0.193 Uiso 1 1 calc R U . . .
H31B H 1.354007 0.853977 0.454267 0.193 Uiso 1 1 calc R U . . .
H31C H 1.350246 0.821498 0.531020 0.193 Uiso 1 1 calc R U . . .
C32 C 1.2852(3) 0.5475(8) 0.51741(17) 0.154(2) Uani 1 1 d . . . . .
H32A H 1.313967 0.558108 0.563745 0.230 Uiso 1 1 calc R U . . .
H32B H 1.288718 0.447717 0.504087 0.230 Uiso 1 1 calc R U . . .
H32C H 1.218400 0.577529 0.512723 0.230 Uiso 1 1 calc R U . . .
C33 C 1.31535(14) 0.6659(3) 0.35136(10) 0.0546(5) Uani 1 1 d . . . . .
C34 C 1.39301(15) 0.3877(3) 0.22826(11) 0.0510(5) Uani 1 1 d . . . . .
H34 H 1.342532 0.382189 0.254396 0.061 Uiso 1 1 calc R U . . .
C35 C 1.41385(13) 0.5205(3) 0.19953(10) 0.0447(4) Uani 1 1 d . . . . .
C36 C 1.49258(13) 0.5290(3) 0.16174(10) 0.0463(4) Uani 1 1 d . . . . .
C37 C 1.51693(14) 0.6603(3) 0.13247(10) 0.0495(5) Uani 1 1 d . . . . .
H37 H 1.568643 0.662534 0.107353 0.059 Uiso 1 1 calc R U . . .
C38 C 1.46649(14) 0.7836(3) 0.14014(11) 0.0473(5) Uani 1 1 d . . . . .
C39 C 1.38763(14) 0.7733(3) 0.17735(10) 0.0460(4) Uani 1 1 d . . . . .
C40 C 1.36087(13) 0.6497(3) 0.20476(9) 0.0423(4) Uani 1 1 d . . . . .
C41 C 1.26482(13) 0.6750(3) 0.22928(9) 0.0442(4) Uani 1 1 d . . . . .
C42 C 1.18211(14) 0.6124(3) 0.18023(10) 0.0472(5) Uani 1 1 d . . . . .
C43 C 1.12865(14) 0.7260(3) 0.14746(10) 0.0500(5) Uani 1 1 d . . . . .
C44 C 1.16130(14) 0.8621(3) 0.16891(10) 0.0510(5) Uani 1 1 d . . . . .
C45 C 1.25106(14) 0.8455(3) 0.21787(11) 0.0496(5) Uani 1 1 d . . . . .
C46 C 1.11451(17) 0.9829(3) 0.14286(13) 0.0645(6) Uani 1 1 d . . . . .
H46 H 1.134897 1.075200 0.157464 0.077 Uiso 1 1 calc R U . . .
C47 C 1.03391(18) 0.9628(4) 0.09287(14) 0.0722(8) Uani 1 1 d . . . . .
H47 H 1.001038 1.044453 0.074201 0.087 Uiso 1 1 calc R U . . .
C48 C 1.00226(17) 0.8316(4) 0.07087(12) 0.0701(8) Uani 1 1 d . . . . .
H48 H 0.949125 0.824520 0.037111 0.084 Uiso 1 1 calc R U . . .
C49 C 1.04814(15) 0.7045(3) 0.09803(10) 0.0568(6) Uani 1 1 d . . . . .
C50 C 1.02289(16) 0.5604(4) 0.08269(11) 0.0647(7) Uani 1 1 d . . . . .
H50 H 0.970162 0.539920 0.050011 0.078 Uiso 1 1 calc R U . . .
C51 C 1.07468(16) 0.4501(3) 0.11507(12) 0.0625(6) Uani 1 1 d . . . . .
H51 H 1.056261 0.354961 0.104045 0.075 Uiso 1 1 calc R U . . .
C52 C 1.15492(15) 0.4742(3) 0.16453(12) 0.0549(5) Uani 1 1 d . . . . .
H52 H 1.188915 0.396538 0.186193 0.066 Uiso 1 1 calc R U . . .
C53 C 1.54468(15) 0.4014(3) 0.15315(12) 0.0548(5) Uani 1 1 d . . . . .
H53 H 1.596412 0.404637 0.128070 0.066 Uiso 1 1 calc R U . . .
C54 C 1.52163(17) 0.2743(3) 0.18032(13) 0.0624(6) Uani 1 1 d . . . . .
H54 H 1.556988 0.191048 0.173440 0.075 Uiso 1 1 calc R U . . .
C55 C 1.44512(17) 0.2667(3) 0.21869(12) 0.0585(5) Uani 1 1 d . . . . .
H55 H 1.429827 0.178873 0.237698 0.070 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 C24 1.217(2) . ?
N1 H1 0.88(2) . ?
N1 C12 1.458(2) . ?
N1 C24 1.357(2) . ?
C2 H2 0.9400 . ?
C2 C3 1.404(4) . ?
C2 C11 1.358(4) . ?
O2 H2A 0.8300 . ?
O2 C23 1.378(2) . ?
C3 H3 0.9400 . ?
C3 C4 1.369(3) . ?
O3 C24 1.331(2) . ?
O3 C26 1.469(2) . ?
C4 H4 1.01(3) . ?
C4 C5 1.414(3) . ?
O4 C7 1.362(2) . ?
O4 C23 1.461(2) . ?
O5 C8 1.364(2) . ?
O5 C56 1.422(3) . ?
C5 C6 1.422(3) . ?
C5 C10 1.423(3) . ?
C6 C7 1.357(3) . ?
C6 C12 1.515(2) . ?
C7 C8 1.416(2) . ?
C8 C9 1.365(3) . ?
C9 H9 0.9400 . ?
C9 C10 1.415(3) . ?
C10 C11 1.427(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.526(2) . ?
C12 C23 1.612(2) . ?
C13 C14 1.398(3) . ?
C13 C18 1.368(3) . ?
C14 C15 1.407(3) . ?
C14 C22 1.401(3) . ?
C15 C16 1.416(3) . ?
C15 C19 1.421(3) . ?
C16 H16 0.9400 . ?
C16 C17 1.357(3) . ?
C17 H17 0.9400 . ?
C17 C18 1.422(3) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C19 C20 1.370(3) . ?
C20 H20 0.9400 . ?
C20 C21 1.409(3) . ?
C21 H21 0.9400 . ?
C21 C22 1.373(3) . ?
C22 C23 1.501(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C25 C26 1.500(4) . ?
C26 C27 1.509(4) . ?
C26 C28 1.509(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 H56C 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 O6 1.418(3) . ?
N2 H2B 0.83(3) . ?
N2 C33 1.344(3) . ?
N2 C41 1.459(3) . ?
O6 C38 1.363(3) . ?
O7 C39 1.370(3) . ?
O7 C45 1.458(3) . ?
O8 C33 1.225(3) . ?
O9 C30 1.474(3) . ?
O9 C33 1.328(3) . ?
O10 H10 0.8300 . ?
O10 C45 1.378(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 C30 1.520(5) . ?
C30 C31 1.506(7) . ?
C30 C32 1.510(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C34 H34 0.9400 . ?
C34 C35 1.412(3) . ?
C34 C55 1.370(3) . ?
C35 C36 1.427(3) . ?
C35 C40 1.425(3) . ?
C36 C37 1.418(3) . ?
C36 C53 1.417(3) . ?
C37 H37 0.9400 . ?
C37 C38 1.368(3) . ?
C38 C39 1.422(3) . ?
C39 C40 1.351(3) . ?
C40 C41 1.516(3) . ?
C41 C42 1.532(3) . ?
C41 C45 1.611(3) . ?
C42 C43 1.407(3) . ?
C42 C52 1.366(3) . ?
C43 C44 1.395(3) . ?
C43 C49 1.414(3) . ?
C44 C45 1.497(3) . ?
C44 C46 1.369(3) . ?
C46 H46 0.9400 . ?
C46 C47 1.420(4) . ?
C47 H47 0.9400 . ?
C47 C48 1.353(4) . ?
C48 H48 0.9400 . ?
C48 C49 1.420(4) . ?
C49 C50 1.410(4) . ?
C50 H50 0.9400 . ?
C50 C51 1.370(4) . ?
C51 H51 0.9400 . ?
C51 C52 1.415(3) . ?
C52 H52 0.9400 . ?
C53 H53 0.9400 . ?
C53 C54 1.361(4) . ?
C54 H54 0.9400 . ?
C54 C55 1.408(4) . ?
C55 H55 0.9400 . ?

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
C12 N1 H1 118.3(14) . . ?
C24 N1 H1 113.2(14) . . ?
C24 N1 C12 125.98(16) . . ?
C3 C2 H2 119.9 . . ?
C11 C2 H2 119.9 . . ?
C11 C2 C3 120.2(2) . . ?
C23 O2 H2A 109.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C24 O3 C26 121.67(15) . . ?
C3 C4 H4 117.2(16) . . ?
C3 C4 C5 120.6(2) . . ?
C5 C4 H4 122.3(16) . . ?
C7 O4 C23 107.76(12) . . ?
C8 O5 C56 115.74(16) . . ?
C4 C5 C6 124.30(17) . . ?
C4 C5 C10 118.90(17) . . ?
C6 C5 C10 116.79(16) . . ?
C5 C6 C12 130.82(16) . . ?
C7 C6 C5 120.69(16) . . ?
C7 C6 C12 108.49(15) . . ?
O4 C7 C8 120.80(15) . . ?
C6 C7 O4 116.43(15) . . ?
C6 C7 C8 122.76(16) . . ?
O5 C8 C7 115.03(15) . . ?
O5 C8 C9 127.21(16) . . ?
C9 C8 C7 117.76(16) . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.23(17) . . ?
C10 C9 H9 119.4 . . ?
C5 C10 C11 118.50(18) . . ?
C9 C10 C5 120.67(16) . . ?
C9 C10 C11 120.82(18) . . ?
C2 C11 C10 121.0(2) . . ?
C2 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N1 C12 C6 110.45(14) . . ?
N1 C12 C13 114.58(15) . . ?
N1 C12 C23 113.92(14) . . ?
C6 C12 C13 112.94(14) . . ?
C6 C12 C23 101.30(14) . . ?
C13 C12 C23 102.72(14) . . ?
C14 C13 C12 109.36(15) . . ?
C18 C13 C12 131.55(17) . . ?
C18 C13 C14 119.07(17) . . ?
C13 C14 C15 123.50(18) . . ?
C13 C14 C22 113.85(15) . . ?
C22 C14 C15 122.64(18) . . ?
C14 C15 C16 116.19(19) . . ?
C14 C15 C19 116.51(19) . . ?
C16 C15 C19 127.30(18) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.19(19) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(2) . . ?
C18 C17 H17 118.6 . . ?
C13 C18 C17 118.2(2) . . ?
C13 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C15 C19 H19 120.0 . . ?
C20 C19 C15 120.00(19) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.8(2) . . ?
C21 C20 H20 118.6 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 118.1(2) . . ?
C22 C21 H21 121.0 . . ?
C14 C22 C23 108.66(15) . . ?
C21 C22 C14 119.92(17) . . ?
C21 C22 C23 131.36(18) . . ?
O2 C23 O4 108.10(14) . . ?
O2 C23 C12 115.10(15) . . ?
O2 C23 C22 113.25(15) . . ?
O4 C23 C12 105.93(13) . . ?
O4 C23 C22 108.75(14) . . ?
C22 C23 C12 105.34(14) . . ?
O1 C24 N1 123.00(18) . . ?
O1 C24 O3 125.89(17) . . ?
O3 C24 N1 111.06(15) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
O3 C26 C25 109.2(2) . . ?
O3 C26 C27 101.49(17) . . ?
O3 C26 C28 109.3(2) . . ?
C25 C26 C27 112.0(3) . . ?
C25 C26 C28 113.1(3) . . ?
C27 C26 C28 111.2(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C56 H56A 109.5 . . ?
O5 C56 H56B 109.5 . . ?
O5 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
C33 N2 H2B 121.4(18) . . ?
C33 N2 C41 123.25(19) . . ?
C41 N2 H2B 113.9(18) . . ?
C38 O6 C1 116.7(2) . . ?
C39 O7 C45 107.70(16) . . ?
C33 O9 C30 121.6(2) . . ?
C45 O10 H10 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
O9 C30 C29 110.1(3) . . ?
O9 C30 C31 108.8(3) . . ?
O9 C30 C32 102.1(3) . . ?
C31 C30 C29 113.1(4) . . ?
C31 C30 C32 111.0(4) . . ?
C32 C30 C29 111.2(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O8 C33 N2 124.4(2) . . ?
O8 C33 O9 125.00(19) . . ?
O9 C33 N2 110.6(2) . . ?
C35 C34 H34 119.4 . . ?
C55 C34 H34 119.5 . . ?
C55 C34 C35 121.1(2) . . ?
C34 C35 C36 119.10(19) . . ?
C34 C35 C40 124.64(18) . . ?
C40 C35 C36 116.25(19) . . ?
C37 C36 C35 121.20(19) . . ?
C53 C36 C35 117.9(2) . . ?
C53 C36 C37 120.85(19) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.16(17) . . ?
C38 C37 H37 119.4 . . ?
O6 C38 C37 127.58(18) . . ?
O6 C38 C39 115.34(19) . . ?
C37 C38 C39 117.04(19) . . ?
O7 C39 C38 119.97(19) . . ?
C40 C39 O7 116.43(17) . . ?
C40 C39 C38 123.56(19) . . ?
C35 C40 C41 130.63(19) . . ?
C39 C40 C35 120.72(17) . . ?
C39 C40 C41 108.08(17) . . ?
N2 C41 C40 116.65(16) . . ?
N2 C41 C42 108.92(17) . . ?
N2 C41 C45 115.13(17) . . ?
C40 C41 C42 111.04(15) . . ?
C40 C41 C45 101.59(16) . . ?
C42 C41 C45 102.51(16) . . ?
C43 C42 C41 108.99(19) . . ?
C52 C42 C41 132.0(2) . . ?
C52 C42 C43 118.97(19) . . ?
C42 C43 C49 123.2(2) . . ?
C44 C43 C42 113.89(18) . . ?
C44 C43 C49 122.9(2) . . ?
C43 C44 C45 108.76(19) . . ?
C46 C44 C43 120.4(2) . . ?
C46 C44 C45 130.7(2) . . ?
O7 C45 C41 105.65(15) . . ?
O7 C45 C44 107.95(17) . . ?
O10 C45 O7 108.87(18) . . ?
O10 C45 C41 115.88(19) . . ?
O10 C45 C44 112.43(17) . . ?
C44 C45 C41 105.59(18) . . ?
C44 C46 H46 121.4 . . ?
C44 C46 C47 117.2(3) . . ?
C47 C46 H46 121.4 . . ?
C46 C47 H47 118.5 . . ?
C48 C47 C46 123.0(2) . . ?
C48 C47 H47 118.5 . . ?
C47 C48 H48 119.5 . . ?
C47 C48 C49 120.9(2) . . ?
C49 C48 H48 119.5 . . ?
C43 C49 C48 115.5(2) . . ?
C50 C49 C43 116.2(2) . . ?
C50 C49 C48 128.3(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 118.8 . . ?
C50 C51 C52 122.3(3) . . ?
C52 C51 H51 118.8 . . ?
C42 C52 C51 118.8(2) . . ?
C42 C52 H52 120.6 . . ?
C51 C52 H52 120.6 . . ?
C36 C53 H53 119.2 . . ?
C54 C53 C36 121.6(2) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.4(2) . . ?
C55 C54 H54 119.8 . . ?
C34 C55 C54 119.9(2) . . ?
C34 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?

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
N1 C12 C13 C14 126.37(16) . . . . ?
N1 C12 C13 C18 -55.3(3) . . . . ?
N1 C12 C23 O2 0.1(2) . . . . ?
N1 C12 C23 O4 119.47(15) . . . . ?
N1 C12 C23 C22 -125.39(16) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C2 C11 C10 -0.3(3) . . . . ?
C3 C4 C5 C6 179.53(19) . . . . ?
C3 C4 C5 C10 -1.3(3) . . . . ?
C4 C5 C6 C7 175.50(17) . . . . ?
C4 C5 C6 C12 -5.0(3) . . . . ?
C4 C5 C10 C9 -177.33(18) . . . . ?
C4 C5 C10 C11 2.0(3) . . . . ?
O4 C7 C8 O5 0.6(2) . . . . ?
O4 C7 C8 C9 -179.93(16) . . . . ?
O5 C8 C9 C10 177.59(18) . . . . ?
C5 C6 C7 O4 -177.24(15) . . . . ?
C5 C6 C7 C8 2.8(3) . . . . ?
C5 C6 C12 N1 57.2(2) . . . . ?
C5 C6 C12 C13 -72.6(2) . . . . ?
C5 C6 C12 C23 178.20(17) . . . . ?
C5 C10 C11 C2 -1.2(3) . . . . ?
C6 C5 C10 C9 1.9(2) . . . . ?
C6 C5 C10 C11 -178.78(17) . . . . ?
C6 C7 C8 O5 -179.48(16) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C6 C12 C13 C14 -105.98(17) . . . . ?
C6 C12 C13 C18 72.4(2) . . . . ?
C6 C12 C23 O2 -118.48(15) . . . . ?
C6 C12 C23 O4 0.89(17) . . . . ?
C6 C12 C23 C22 116.03(15) . . . . ?
C7 O4 C23 O2 124.66(15) . . . . ?
C7 O4 C23 C12 0.79(17) . . . . ?
C7 O4 C23 C22 -112.00(15) . . . . ?
C7 C6 C12 N1 -123.33(16) . . . . ?
C7 C6 C12 C13 106.89(17) . . . . ?
C7 C6 C12 C23 -2.28(18) . . . . ?
C7 C8 C9 C10 -1.8(3) . . . . ?
C8 C9 C10 C5 0.9(3) . . . . ?
C8 C9 C10 C11 -178.48(18) . . . . ?
C9 C10 C11 C2 178.1(2) . . . . ?
C10 C5 C6 C7 -3.6(2) . . . . ?
C10 C5 C6 C12 175.82(17) . . . . ?
C11 C2 C3 C4 1.1(3) . . . . ?
C12 N1 C24 O1 -172.98(18) . . . . ?
C12 N1 C24 O3 9.3(3) . . . . ?
C12 C6 C7 O4 3.2(2) . . . . ?
C12 C6 C7 C8 -176.76(15) . . . . ?
C12 C13 C14 C15 177.95(16) . . . . ?
C12 C13 C14 C22 -3.1(2) . . . . ?
C12 C13 C18 C17 -177.81(18) . . . . ?
C13 C12 C23 O2 124.61(15) . . . . ?
C13 C12 C23 O4 -116.02(14) . . . . ?
C13 C12 C23 C22 -0.88(17) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C14 C15 C19 -179.70(18) . . . . ?
C13 C14 C22 C21 179.77(17) . . . . ?
C13 C14 C22 C23 2.5(2) . . . . ?
C14 C13 C18 C17 0.4(3) . . . . ?
C14 C15 C16 C17 1.0(3) . . . . ?
C14 C15 C19 C20 -1.1(3) . . . . ?
C14 C22 C23 O2 -127.43(16) . . . . ?
C14 C22 C23 O4 112.37(15) . . . . ?
C14 C22 C23 C12 -0.81(19) . . . . ?
C15 C14 C22 C21 -1.3(3) . . . . ?
C15 C14 C22 C23 -178.58(16) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C15 C19 C20 C21 0.6(3) . . . . ?
C16 C15 C19 C20 179.3(2) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C18 C13 C14 C22 178.32(17) . . . . ?
C19 C15 C16 C17 -179.4(2) . . . . ?
C19 C20 C21 C22 -0.4(3) . . . . ?
C20 C21 C22 C14 0.7(3) . . . . ?
C20 C21 C22 C23 177.30(19) . . . . ?
C21 C22 C23 O2 55.7(3) . . . . ?
C21 C22 C23 O4 -64.5(2) . . . . ?
C21 C22 C23 C12 -177.71(19) . . . . ?
C22 C14 C15 C16 -178.91(18) . . . . ?
C22 C14 C15 C19 1.4(3) . . . . ?
C23 O4 C7 C6 -2.54(19) . . . . ?
C23 O4 C7 C8 177.41(15) . . . . ?
C23 C12 C13 C14 2.30(18) . . . . ?
C23 C12 C13 C18 -179.35(19) . . . . ?
C24 N1 C12 C6 178.00(16) . . . . ?
C24 N1 C12 C13 -53.1(2) . . . . ?
C24 N1 C12 C23 64.8(2) . . . . ?
C24 O3 C26 C25 -65.5(3) . . . . ?
C24 O3 C26 C27 176.1(2) . . . . ?
C24 O3 C26 C28 58.6(3) . . . . ?
C26 O3 C24 O1 2.8(3) . . . . ?
C26 O3 C24 N1 -179.54(17) . . . . ?
C56 O5 C8 C7 -175.24(18) . . . . ?
C56 O5 C8 C9 5.3(3) . . . . ?
C1 O6 C38 C37 4.3(3) . . . . ?
C1 O6 C38 C39 -173.3(2) . . . . ?
N2 C41 C42 C43 121.22(18) . . . . ?
N2 C41 C42 C52 -59.1(3) . . . . ?
N2 C41 C45 O7 131.39(17) . . . . ?
N2 C41 C45 O10 10.8(2) . . . . ?
N2 C41 C45 C44 -114.38(18) . . . . ?
O6 C38 C39 O7 0.1(3) . . . . ?
O6 C38 C39 C40 177.81(18) . . . . ?
O7 C39 C40 C35 179.97(16) . . . . ?
O7 C39 C40 C41 7.7(2) . . . . ?
C30 O9 C33 N2 -173.7(3) . . . . ?
C30 O9 C33 O8 5.7(4) . . . . ?
C33 N2 C41 C40 56.3(3) . . . . ?
C33 N2 C41 C42 -177.1(2) . . . . ?
C33 N2 C41 C45 -62.7(3) . . . . ?
C33 O9 C30 C29 -64.7(5) . . . . ?
C33 O9 C30 C31 59.7(4) . . . . ?
C33 O9 C30 C32 177.1(4) . . . . ?
C34 C35 C36 C37 -179.38(18) . . . . ?
C34 C35 C36 C53 1.9(3) . . . . ?
C34 C35 C40 C39 177.98(18) . . . . ?
C34 C35 C40 C41 -11.8(3) . . . . ?
C35 C34 C55 C54 0.8(3) . . . . ?
C35 C36 C37 C38 0.8(3) . . . . ?
C35 C36 C53 C54 -0.6(3) . . . . ?
C35 C40 C41 N2 55.8(3) . . . . ?
C35 C40 C41 C42 -69.7(3) . . . . ?
C35 C40 C41 C45 -178.15(18) . . . . ?
C36 C35 C40 C39 -2.6(3) . . . . ?
C36 C35 C40 C41 167.63(18) . . . . ?
C36 C37 C38 O6 -179.00(19) . . . . ?
C36 C37 C38 C39 -1.4(3) . . . . ?
C36 C53 C54 C55 -0.7(3) . . . . ?
C37 C36 C53 C54 -179.3(2) . . . . ?
C37 C38 C39 O7 -177.82(18) . . . . ?
C37 C38 C39 C40 -0.1(3) . . . . ?
C38 C39 C40 C35 2.2(3) . . . . ?
C38 C39 C40 C41 -170.05(18) . . . . ?
C39 O7 C45 O10 124.68(18) . . . . ?
C39 O7 C45 C41 -0.4(2) . . . . ?
C39 O7 C45 C44 -113.00(19) . . . . ?
C39 C40 C41 N2 -132.96(19) . . . . ?
C39 C40 C41 C42 101.5(2) . . . . ?
C39 C40 C41 C45 -6.95(19) . . . . ?
C40 C35 C36 C37 1.2(3) . . . . ?
C40 C35 C36 C53 -177.54(17) . . . . ?
C40 C41 C42 C43 -109.00(19) . . . . ?
C40 C41 C42 C52 70.7(3) . . . . ?
C40 C41 C45 O7 4.38(19) . . . . ?
C40 C41 C45 O10 -116.24(18) . . . . ?
C40 C41 C45 C44 118.61(16) . . . . ?
C41 N2 C33 O8 1.5(4) . . . . ?
C41 N2 C33 O9 -179.1(2) . . . . ?
C41 C42 C43 C44 -2.1(2) . . . . ?
C41 C42 C43 C49 178.88(17) . . . . ?
C41 C42 C52 C51 -178.7(2) . . . . ?
C42 C41 C45 O7 -110.51(16) . . . . ?
C42 C41 C45 O10 128.87(18) . . . . ?
C42 C41 C45 C44 3.72(19) . . . . ?
C42 C43 C44 C45 4.7(2) . . . . ?
C42 C43 C44 C46 -178.08(19) . . . . ?
C42 C43 C49 C48 179.32(19) . . . . ?
C42 C43 C49 C50 0.2(3) . . . . ?
C43 C42 C52 C51 0.9(3) . . . . ?
C43 C44 C45 O7 107.54(19) . . . . ?
C43 C44 C45 O10 -132.4(2) . . . . ?
C43 C44 C45 C41 -5.1(2) . . . . ?
C43 C44 C46 C47 -1.3(3) . . . . ?
C43 C49 C50 C51 0.3(3) . . . . ?
C44 C43 C49 C48 0.4(3) . . . . ?
C44 C43 C49 C50 -178.78(19) . . . . ?
C44 C46 C47 C48 0.3(3) . . . . ?
C45 O7 C39 C38 173.26(18) . . . . ?
C45 O7 C39 C40 -4.6(2) . . . . ?
C45 C41 C42 C43 -1.2(2) . . . . ?
C45 C41 C42 C52 178.5(2) . . . . ?
C45 C44 C46 C47 175.3(2) . . . . ?
C46 C44 C45 O7 -69.3(3) . . . . ?
C46 C44 C45 O10 50.8(3) . . . . ?
C46 C44 C45 C41 178.1(2) . . . . ?
C46 C47 C48 C49 1.0(4) . . . . ?
C47 C48 C49 C43 -1.3(3) . . . . ?
C47 C48 C49 C50 177.7(2) . . . . ?
C48 C49 C50 C51 -178.7(2) . . . . ?
C49 C43 C44 C45 -176.28(18) . . . . ?
C49 C43 C44 C46 1.0(3) . . . . ?
C49 C50 C51 C52 -0.2(3) . . . . ?
C50 C51 C52 C42 -0.4(3) . . . . ?
C52 C42 C43 C44 178.22(19) . . . . ?
C52 C42 C43 C49 -0.8(3) . . . . ?
C53 C36 C37 C38 179.50(19) . . . . ?
C53 C54 C55 C34 0.6(3) . . . . ?
C55 C34 C35 C36 -2.0(3) . . . . ?
C55 C34 C35 C40 177.35(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.151 0.181 0.371 233.9 47.3 '1 EA'
2 -0.151 0.681 0.629 233.9 47.5 '1 EA'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
