# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dpp-c3
_database_code_depnum_ccdc_archive 'CCDC 2426202'
loop_
_audit_author_name
_audit_author_address
'Hongyu Wang'
;Shanghai University
China
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H46 Br2 N2 O10'
_chemical_formula_sum            'C54 H46 Br2 N2 O10'
_chemical_formula_weight         1042.75
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0967(9)
_cell_length_b                   22.2069(14)
_cell_length_c                   7.8919(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.041(4)
_cell_angle_gamma                90
_cell_volume                     2294.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8707
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      66.484
_cell_measurement_theta_min      3.375
_shelx_estimated_absorpt_T_max   0.769
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1361 before and 0.0587 after correction.
The Ratio of minimum to maximum transmission is 0.7867.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.12
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            18679
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.571
_diffrn_reflns_theta_max         66.571
_diffrn_reflns_theta_min         3.375
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3433
_reflns_number_total             4042
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0618
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0935P)²+3.7283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1723
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O2) = Uanis(O3) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(O2A) =
Uanis(O3A) = Uanis(C7A) = Uanis(C8A) = Uanis(C9A)
3. Others
 Sof(O2A)=Sof(O3A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=
 Sof(H8C)=Sof(H8D)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H8C,H8D), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.08071(4) 0.31492(2) 0.02739(7) 0.0681(2) Uani 1 1 d . . . . .
O1 O 0.0788(2) 0.50892(14) 0.2783(4) 0.0647(9) Uani 1 1 d . . . . .
O4 O 0.69191(19) 0.37211(11) 0.5179(3) 0.0393(6) Uani 1 1 d . . . . .
O5 O 0.4184(2) 0.38289(12) 0.3776(4) 0.0522(7) Uani 1 1 d . . . . .
N1 N 0.5123(3) 0.41348(12) 0.6169(4) 0.0408(7) Uani 1 1 d . . . . .
C1 C 0.0705(3) 0.4478(2) 0.2967(7) 0.0603(12) Uani 1 1 d . . . . .
C2 C 0.0127(3) 0.4184(2) 0.1728(6) 0.0533(10) Uani 1 1 d . . . . .
H2 H -0.018104 0.439713 0.080849 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0018(3) 0.3566(2) 0.1894(6) 0.0560(11) Uani 1 1 d . . . . .
C4 C 0.0451(3) 0.3242(2) 0.3211(7) 0.0635(13) Uani 1 1 d . . . . .
H4 H 0.035755 0.281855 0.328251 0.076 Uiso 1 1 calc R U . . .
C5 C 0.1022(3) 0.3544(2) 0.4425(8) 0.0743(16) Uani 1 1 d . . . . .
C6 C 0.1155(4) 0.4167(3) 0.4316(8) 0.0782(17) Uani 1 1 d . . . . .
H6 H 0.154660 0.437622 0.515360 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4765(3) 0.3151(2) 0.7481(6) 0.0602(13) Uani 1 1 d . . . . .
C11 C 0.5047(4) 0.2558(2) 0.7787(6) 0.0595(12) Uani 1 1 d . . . . .
H11 H 0.459134 0.228803 0.832114 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5995(4) 0.23693(16) 0.7306(5) 0.0483(10) Uani 1 1 d . . . . .
H12 H 0.619213 0.196499 0.752974 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6662(3) 0.27399(16) 0.6521(5) 0.0426(9) Uani 1 1 d . . . . .
H13 H 0.732314 0.259892 0.624128 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6373(3) 0.33269(14) 0.6129(4) 0.0307(7) Uani 1 1 d . . . . .
C15 C 0.5430(3) 0.35343(14) 0.6627(4) 0.0370(8) Uani 1 1 d . . . . .
C16 C 0.7994(3) 0.3613(2) 0.4974(6) 0.0565(11) Uani 1 1 d . . . . .
H16A H 0.820258 0.375340 0.384085 0.068 Uiso 1 1 calc R U . . .
H16B H 0.813277 0.317554 0.505085 0.068 Uiso 1 1 calc R U . . .
C17 C 0.1365(3) 0.5400(2) 0.4086(6) 0.0588(11) Uani 1 1 d . . . . .
H17A H 0.206801 0.523736 0.415428 0.071 Uiso 1 1 calc R U . . .
H17B H 0.104181 0.533883 0.519687 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1397(4) 0.6060(2) 0.3677(7) 0.0623(12) Uani 1 1 d . . . . .
H18A H 0.069349 0.622308 0.361671 0.075 Uiso 1 1 calc R U . . .
H18B H 0.171398 0.612066 0.256062 0.075 Uiso 1 1 calc R U . . .
C19 C 0.4589(3) 0.42293(17) 0.4587(5) 0.0453(10) Uani 1 1 d . . . . .
C20 C 0.5297(3) 0.51199(15) 0.5674(4) 0.0440(9) Uani 1 1 d . . . . .
C21 C 0.5548(3) 0.46666(15) 0.6811(4) 0.0426(9) Uani 1 1 d . . . . .
C22 C 0.6111(3) 0.47031(15) 0.8429(4) 0.0461(10) Uani 1 1 d . . . . .
C23 C 0.5883(4) 0.43204(19) 0.9791(5) 0.0529(11) Uani 1 1 d . . . . .
H23 H 0.536204 0.402491 0.966800 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6415(4) 0.4376(2) 1.1303(5) 0.0658(14) Uani 1 1 d . . . . .
H24 H 0.625777 0.411830 1.222377 0.079 Uiso 1 1 calc R U . . .
C25 C 0.7176(5) 0.4801(2) 1.1493(6) 0.0778(18) Uani 1 1 d . . . . .
H25 H 0.754711 0.483318 1.253393 0.093 Uiso 1 1 calc R U . . .
C26 C 0.7394(6) 0.5180(2) 1.0159(6) 0.0801(18) Uani 1 1 d . . . . .
H26 H 0.792203 0.547101 1.028186 0.096 Uiso 1 1 calc R U . . .
C27 C 0.6852(5) 0.51397(17) 0.8653(5) 0.0628(14) Uani 1 1 d . . . . .
H27 H 0.698779 0.541413 0.776218 0.075 Uiso 1 1 calc R U . . .
O2 O 0.1487(4) 0.3130(3) 0.5395(8) 0.0435(5) Uani 0.494(3) 1 d . . P A 1
O3 O 0.3775(4) 0.3290(3) 0.7631(7) 0.0435(5) Uani 0.494(3) 1 d . . P A 1
C7 C 0.2120(6) 0.3408(4) 0.6620(10) 0.0435(5) Uani 0.494(3) 1 d . . P A 1
H7A H 0.172669 0.371538 0.724158 0.052 Uiso 0.494(3) 1 calc R U P A 1
H7B H 0.269518 0.361193 0.606033 0.052 Uiso 0.494(3) 1 calc R U P A 1
C8 C 0.2535(6) 0.2929(4) 0.7873(10) 0.0435(5) Uani 0.494(3) 1 d . . P A 1
H8A H 0.208372 0.296616 0.885953 0.052 Uiso 0.494(3) 1 calc R U P A 1
H8B H 0.234390 0.254204 0.732817 0.052 Uiso 0.494(3) 1 calc R U P A 1
C9 C 0.3068(6) 0.2864(4) 0.8278(10) 0.0435(5) Uani 0.494(3) 1 d . . P A 1
H8C H 0.328723 0.244959 0.799579 0.052 Uiso 0.494(3) 1 calc R U P A 1
H8D H 0.303628 0.289925 0.952635 0.052 Uiso 0.494(3) 1 calc R U P A 1
O2A O 0.1320(4) 0.3291(3) 0.6074(8) 0.0435(5) Uani 0.506(3) 1 d . . P A 2
O3A O 0.4016(4) 0.3536(2) 0.8360(7) 0.0435(5) Uani 0.506(3) 1 d . . P A 2
C7A C 0.1733(6) 0.3633(4) 0.7474(10) 0.0435(5) Uani 0.506(3) 1 d . . P A 2
H7AA H 0.118938 0.388601 0.796032 0.052 Uiso 0.506(3) 1 calc R U P A 2
H7AB H 0.227961 0.390169 0.706991 0.052 Uiso 0.506(3) 1 calc R U P A 2
C8A C 0.2155(6) 0.3221(3) 0.8803(10) 0.0435(5) Uani 0.506(3) 1 d . . P A 2
H8AA H 0.179613 0.331113 0.986754 0.052 Uiso 0.506(3) 1 calc R U P A 2
H8AB H 0.196467 0.280543 0.847274 0.052 Uiso 0.506(3) 1 calc R U P A 2
C9A C 0.3216(6) 0.3222(3) 0.9185(10) 0.0435(5) Uani 0.506(3) 1 d . . P A 2
H9AA H 0.342138 0.279295 0.915735 0.052 Uiso 0.506(3) 1 calc R U P A 2
H9AB H 0.327242 0.334581 1.038842 0.052 Uiso 0.506(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C3 1.899(5) . ?
O1 C1 1.370(6) . ?
O1 C17 1.441(5) . ?
O4 C14 1.364(4) . ?
O4 C16 1.440(5) . ?
O5 C19 1.212(5) . ?
N1 C15 1.437(4) . ?
N1 C19 1.436(5) . ?
N1 C21 1.397(5) . ?
C1 C2 1.388(6) . ?
C1 C6 1.390(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(6) . ?
C3 C4 1.377(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(8) . ?
C5 C6 1.397(7) . ?
C5 O2 1.337(7) . ?
C5 O2A 1.465(8) . ?
C6 H6 0.9500 . ?
C10 C11 1.388(6) . ?
C10 C15 1.399(5) . ?
C10 O3 1.339(7) . ?
C10 O3A 1.483(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.371(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.358(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C14 C15 1.382(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C18 1.506(6) 3_666 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.468(5) 3_666 ?
C20 C20 1.411(8) 3_666 ?
C20 C21 1.384(5) . ?
C21 C22 1.465(6) . ?
C22 C23 1.407(5) . ?
C22 C27 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C27 H27 0.9500 . ?
O2 C7 1.406(10) . ?
O3 C9 1.426(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.545(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 0.775(9) . ?
C9 H8C 0.9900 . ?
C9 H8D 0.9900 . ?
O2A C7A 1.438(9) . ?
O3A C9A 1.426(9) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.490(10) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C9A 1.417(11) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?

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
C1 O1 C17 116.2(3) . . ?
C14 O4 C16 118.6(3) . . ?
C19 N1 C15 118.9(3) . . ?
C21 N1 C15 125.9(3) . . ?
C21 N1 C19 112.1(3) . . ?
O1 C1 C2 115.7(4) . . ?
O1 C1 C6 122.6(4) . . ?
C2 C1 C6 121.6(4) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 C1 117.0(4) . . ?
C3 C2 H2 121.5 . . ?
C2 C3 Br1 118.5(4) . . ?
C4 C3 Br1 118.4(4) . . ?
C4 C3 C2 123.1(5) . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.7(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 O2A 124.2(5) . . ?
C6 C5 O2A 113.8(5) . . ?
O2 C5 C4 107.3(5) . . ?
O2 C5 C6 131.4(5) . . ?
C1 C6 C5 119.1(5) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C11 C10 C15 119.6(4) . . ?
C11 C10 O3A 129.9(4) . . ?
C15 C10 O3A 107.3(4) . . ?
O3 C10 C11 117.2(4) . . ?
O3 C10 C15 121.0(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(4) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 118.8 . . ?
C13 C12 C11 122.3(3) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
O4 C14 C13 125.5(3) . . ?
O4 C14 C15 115.0(3) . . ?
C15 C14 C13 119.4(3) . . ?
C10 C15 N1 120.8(3) . . ?
C14 C15 N1 119.0(3) . . ?
C14 C15 C10 120.1(3) . . ?
O4 C16 H16A 109.6 . . ?
O4 C16 H16B 109.6 . . ?
O4 C16 C18 110.3(4) . 3_666 ?
H16A C16 H16B 108.1 . . ?
C18 C16 H16A 109.6 3_666 . ?
C18 C16 H16B 109.6 3_666 . ?
O1 C17 H17A 109.8 . . ?
O1 C17 H17B 109.8 . . ?
O1 C17 C18 109.3(4) . . ?
H17A C17 H17B 108.3 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C18 H18A 109.8 3_666 . ?
C16 C18 H18B 109.8 3_666 . ?
C17 C18 C16 109.6(4) . 3_666 ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
O5 C19 N1 123.6(3) . . ?
O5 C19 C20 133.8(4) . 3_666 ?
N1 C19 C20 102.5(3) . 3_666 ?
C20 C20 C19 108.8(4) 3_666 3_666 ?
C21 C20 C19 141.6(4) . 3_666 ?
C21 C20 C20 109.6(4) . 3_666 ?
N1 C21 C22 123.6(3) . . ?
C20 C21 N1 106.9(3) . . ?
C20 C21 C22 129.4(4) . . ?
C23 C22 C21 121.4(4) . . ?
C27 C22 C21 119.5(3) . . ?
C27 C22 C23 119.0(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(5) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C5 O2 C7 110.3(6) . . ?
C10 O3 C9 121.0(6) . . ?
O2 C7 H7A 109.8 . . ?
O2 C7 H7B 109.8 . . ?
O2 C7 C8 109.5(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 H8A 103.7 . . ?
C7 C8 H8B 103.7 . . ?
H8A C8 H8B 105.3 . . ?
C9 C8 C7 134.1(11) . . ?
C9 C8 H8A 103.7 . . ?
C9 C8 H8B 103.7 . . ?
O3 C9 H8C 110.0 . . ?
O3 C9 H8D 110.0 . . ?
C8 C9 O3 108.3(10) . . ?
C8 C9 H8C 110.0 . . ?
C8 C9 H8D 110.0 . . ?
H8C C9 H8D 108.4 . . ?
C7A O2A C5 124.7(5) . . ?
C9A O3A C10 115.4(5) . . ?
O2A C7A H7AA 109.6 . . ?
O2A C7A H7AB 109.6 . . ?
O2A C7A C8A 110.3(6) . . ?
H7AA C7A H7AB 108.1 . . ?
C8A C7A H7AA 109.6 . . ?
C8A C7A H7AB 109.6 . . ?
C7A C8A H8AA 107.3 . . ?
C7A C8A H8AB 107.3 . . ?
H8AA C8A H8AB 106.9 . . ?
C9A C8A C7A 119.9(7) . . ?
C9A C8A H8AA 107.3 . . ?
C9A C8A H8AB 107.3 . . ?
O3A C9A H9AA 105.0 . . ?
O3A C9A H9AB 105.0 . . ?
C8A C9A O3A 129.0(7) . . ?
C8A C9A H9AA 105.0 . . ?
C8A C9A H9AB 105.0 . . ?
H9AA C9A H9AB 105.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C4 H4 Br1 0.95 3.08 3.874(4) 141.8 4_566 yes
C11 H11 O5 0.95 2.56 3.377(5) 143.8 4_566 yes
C13 H13 Br1 0.95 3.07 3.996(4) 166.2 4_666 yes
C18 H18B Br1 0.99 2.99 3.649(5) 124.9 3_565 yes

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
Br1 C3 C4 C5 -177.8(4) . . . . ?
O1 C1 C2 C3 -179.2(4) . . . . ?
O1 C1 C6 C5 179.1(5) . . . . ?
O1 C17 C18 C16 -179.5(4) . . . 3_666 ?
O4 C14 C15 N1 -2.0(5) . . . . ?
O4 C14 C15 C10 174.5(4) . . . . ?
N1 C21 C22 C23 -30.6(5) . . . . ?
N1 C21 C22 C27 152.4(4) . . . . ?
C1 O1 C17 C18 178.9(4) . . . . ?
C1 C2 C3 Br1 177.8(3) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C2 C1 C6 C5 0.2(9) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 0.2(8) . . . . ?
C3 C4 C5 O2 -170.3(5) . . . . ?
C3 C4 C5 O2A 165.0(5) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
C4 C5 O2 C7 177.5(5) . . . . ?
C4 C5 O2A C7A -166.9(6) . . . . ?
C5 O2 C7 C8 172.5(6) . . . . ?
C5 O2A C7A C8A -167.9(6) . . . . ?
C6 C1 C2 C3 -0.2(7) . . . . ?
C6 C5 O2 C7 8.4(11) . . . . ?
C6 C5 O2A C7A -1.2(9) . . . . ?
C10 C11 C12 C13 -0.8(7) . . . . ?
C10 O3 C9 C8 -150.6(11) . . . . ?
C10 O3A C9A C8A -113.9(9) . . . . ?
C11 C10 C15 N1 174.8(4) . . . . ?
C11 C10 C15 C14 -1.6(7) . . . . ?
C11 C10 O3 C9 7.5(9) . . . . ?
C11 C10 O3A C9A -25.8(9) . . . . ?
C11 C12 C13 C14 -2.3(6) . . . . ?
C12 C13 C14 O4 -172.1(3) . . . . ?
C12 C13 C14 C15 3.5(5) . . . . ?
C13 C14 C15 N1 -178.0(3) . . . . ?
C13 C14 C15 C10 -1.5(6) . . . . ?
C14 O4 C16 C18 -92.2(4) . . . 3_666 ?
C15 N1 C19 O5 16.6(5) . . . . ?
C15 N1 C19 C20 -162.7(3) . . . 3_666 ?
C15 N1 C21 C20 160.2(3) . . . . ?
C15 N1 C21 C22 -21.9(5) . . . . ?
C15 C10 C11 C12 2.8(7) . . . . ?
C15 C10 O3 C9 170.8(6) . . . . ?
C15 C10 O3A C9A 174.8(5) . . . . ?
C16 O4 C14 C13 -20.0(5) . . . . ?
C16 O4 C14 C15 164.2(3) . . . . ?
C17 O1 C1 C2 178.4(4) . . . . ?
C17 O1 C1 C6 -0.5(7) . . . . ?
C19 N1 C15 C10 -87.1(5) . . . . ?
C19 N1 C15 C14 89.3(4) . . . . ?
C19 N1 C21 C20 0.4(4) . . . . ?
C19 N1 C21 C22 178.3(3) . . . . ?
C19 C20 C21 N1 178.2(5) 3_666 . . . ?
C19 C20 C21 C22 0.5(8) 3_666 . . . ?
C20 C20 C21 N1 0.8(5) 3_666 . . . ?
C20 C20 C21 C22 -177.0(4) 3_666 . . . ?
C20 C21 C22 C23 146.9(4) . . . . ?
C20 C21 C22 C27 -30.2(6) . . . . ?
C21 N1 C15 C10 114.3(5) . . . . ?
C21 N1 C15 C14 -69.2(5) . . . . ?
C21 N1 C19 O5 177.9(4) . . . . ?
C21 N1 C19 C20 -1.3(4) . . . 3_666 ?
C21 C22 C23 C24 -178.8(4) . . . . ?
C21 C22 C27 C26 -179.6(4) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C23 C22 C27 C26 3.3(7) . . . . ?
C23 C24 C25 C26 0.9(8) . . . . ?
C24 C25 C26 C27 0.6(9) . . . . ?
C25 C26 C27 C22 -2.7(8) . . . . ?
C27 C22 C23 C24 -1.7(6) . . . . ?
O2 C5 C6 C1 167.7(7) . . . . ?
O2 C7 C8 C9 135.7(16) . . . . ?
O3 C10 C11 C12 166.3(5) . . . . ?
O3 C10 C15 N1 11.9(8) . . . . ?
O3 C10 C15 C14 -164.5(5) . . . . ?
C7 C8 C9 O3 -1.8(19) . . . . ?
O2A C5 C6 C1 -166.5(5) . . . . ?
O2A C7A C8A C9A 115.1(8) . . . . ?
O3A C10 C11 C12 -154.5(5) . . . . ?
O3A C10 C15 N1 -23.2(6) . . . . ?
O3A C10 C15 C14 160.4(4) . . . . ?
C7A C8A C9A O3A -6.1(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dpp-oh_a
_database_code_depnum_ccdc_archive 'CCDC 2426207'
loop_
_audit_author_name
_audit_author_address
'Hongyu Wang'
;Shanghai University
China
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C36 H34 N O6)'
_chemical_formula_sum            'C72 H68 N2 O12'
_chemical_formula_weight         1153.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5609(15)
_cell_length_b                   29.147(4)
_cell_length_c                   13.9692(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.849(8)
_cell_angle_gamma                90
_cell_volume                     5921.2(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1397
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      49.94
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.8351.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2328
_diffrn_reflns_av_unetI/netI     0.1630
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            31937
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        50.577
_diffrn_reflns_theta_max         50.577
_diffrn_reflns_theta_min         3.032
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3569
_reflns_number_total             6212
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2751
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O9-C54
 1.3 with sigma of 0.02
 C73-C54
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(O7) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,
 H17B), C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C43(H43A,H43B), C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C54(H54A,H54B),
  C55(H55A,H55B), C56(H56A,H56B), C63(H63A,H63B), C73(H73A,H73B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C12(H12), C20(H20),
 C21(H21), C22(H22), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C38(H38),
  C39(H39), C41(H41), C42(H42), C45(H45), C47(H47), C49(H49), C58(H58),
 C59(H59), C60(H60), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70)
4.c Idealised tetrahedral OH refined as rotating group:
 O1(H1), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.3734(5) 0.4589(2) 0.8656(4) 0.0864(19) Uani 1 1 d . U . . .
H1 H 0.381741 0.474522 0.816272 0.130 Uiso 1 1 calc R U . . .
O2 O 0.0505(3) 0.17694(19) 0.6504(4) 0.0671(15) Uani 1 1 d . U . . .
O3 O -0.0941(4) 0.23967(19) 0.9160(4) 0.0665(15) Uani 1 1 d . U . . .
O4 O 0.0911(3) 0.00784(18) 0.7169(3) 0.0536(13) Uani 1 1 d . U . . .
O5 O 0.0559(3) -0.12873(18) 0.8848(3) 0.0544(13) Uani 1 1 d . U . . .
O6 O 0.0863(3) 0.00640(18) 1.1945(3) 0.0559(14) Uani 1 1 d . U . . .
O7 O 0.1016(5) 0.9684(3) 0.3802(4) 0.094(2) Uani 1 1 d . U . . .
H7 H 0.080090 0.974551 0.324782 0.141 Uiso 1 1 calc R U . . .
O8 O 0.4187(4) 0.6951(2) 0.2158(4) 0.0719(15) Uani 1 1 d . U . . .
O9 O 0.5995(6) 0.7494(3) 0.4789(5) 0.134(3) Uani 1 1 d D U . . .
O10 O 0.5579(3) 0.61845(18) 0.6533(3) 0.0596(13) Uani 1 1 d . U . . .
O11 O 0.6265(3) 0.47296(18) 0.7747(3) 0.0529(13) Uani 1 1 d . U . . .
O12 O 0.4317(3) 0.49311(18) 0.6947(3) 0.0531(13) Uani 1 1 d . U . . .
N1 N 0.0490(4) -0.0350(2) 0.8779(4) 0.0471(14) Uani 1 1 d . U . . .
N2 N 0.5602(4) 0.5262(2) 0.6311(3) 0.0428(13) Uani 1 1 d . U . . .
C1 C 0.3233(5) 0.3803(3) 0.8381(5) 0.0582(18) Uani 1 1 d . U . . .
C2 C 0.3438(6) 0.3356(3) 0.8179(6) 0.068(2) Uani 1 1 d . U . . .
H2 H 0.406298 0.327198 0.812005 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2768(5) 0.3025(3) 0.8059(6) 0.069(2) Uani 1 1 d . U . . .
H3 H 0.293683 0.271910 0.791088 0.083 Uiso 1 1 calc R U . . .
C4 C 0.1845(5) 0.3134(3) 0.8151(5) 0.0569(18) Uani 1 1 d . U . . .
C5 C 0.1630(5) 0.3584(3) 0.8347(5) 0.0551(18) Uani 1 1 d . U . . .
H5 H 0.100720 0.367121 0.840815 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2321(5) 0.3911(3) 0.8456(5) 0.0593(19) Uani 1 1 d . U . . .
H6 H 0.215817 0.421947 0.858548 0.071 Uiso 1 1 calc R U . . .
C7 C 0.1136(5) 0.2765(3) 0.8043(5) 0.0562(18) Uani 1 1 d . U . . .
C8 C 0.1190(5) 0.2434(3) 0.7309(5) 0.0555(19) Uani 1 1 d . U . . .
H8 H 0.168091 0.244229 0.688669 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0526(5) 0.2099(3) 0.7210(6) 0.0613(19) Uani 1 1 d . U . . .
C10 C -0.0206(5) 0.2078(3) 0.7820(5) 0.0592(19) Uani 1 1 d . U . . .
H10 H -0.066276 0.184640 0.774276 0.071 Uiso 1 1 calc R U . . .
C11 C -0.0247(5) 0.2399(3) 0.8529(6) 0.0577(18) Uani 1 1 d . U . . .
C12 C 0.0415(5) 0.2740(3) 0.8651(5) 0.0575(19) Uani 1 1 d . U . . .
H12 H 0.037317 0.295731 0.915411 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4016(6) 0.4141(3) 0.8509(6) 0.073(2) Uani 1 1 d . U . . .
H13A H 0.442048 0.404366 0.906247 0.088 Uiso 1 1 calc R U . . .
H13B H 0.438366 0.413150 0.793165 0.088 Uiso 1 1 calc R U . . .
C14 C -0.1446(6) 0.1974(3) 0.9237(7) 0.084(3) Uani 1 1 d . U . . .
H14A H -0.102510 0.170873 0.920708 0.100 Uiso 1 1 calc R U . . .
H14B H -0.191783 0.194897 0.870423 0.100 Uiso 1 1 calc R U . . .
C15 C 0.1336(5) 0.1647(3) 0.6070(6) 0.064(2) Uani 1 1 d . U . . .
H15A H 0.186744 0.167670 0.653640 0.076 Uiso 1 1 calc R U . . .
H15B H 0.143895 0.184785 0.551445 0.076 Uiso 1 1 calc R U . . .
C16 C 0.1220(5) 0.1150(3) 0.5748(5) 0.0575(18) Uani 1 1 d . U . . .
H16A H 0.175766 0.105660 0.538902 0.069 Uiso 1 1 calc R U . . .
H16B H 0.066417 0.112329 0.531374 0.069 Uiso 1 1 calc R U . . .
C17 C 0.1128(5) 0.0832(3) 0.6610(5) 0.0534(18) Uani 1 1 d . U . . .
H17A H 0.166349 0.087617 0.706496 0.064 Uiso 1 1 calc R U . . .
H17B H 0.056712 0.091446 0.694372 0.064 Uiso 1 1 calc R U . . .
C18 C 0.1074(5) 0.0334(3) 0.6316(5) 0.0526(18) Uani 1 1 d . U . . .
H18A H 0.056566 0.028658 0.582852 0.063 Uiso 1 1 calc R U . . .
H18B H 0.165651 0.023594 0.604246 0.063 Uiso 1 1 calc R U . . .
C19 C 0.0876(4) -0.0381(3) 0.7113(5) 0.0451(16) Uani 1 1 d . U . . .
C20 C 0.0986(5) -0.0633(3) 0.6266(5) 0.0512(18) Uani 1 1 d . U . . .
H20 H 0.106083 -0.048185 0.567192 0.061 Uiso 1 1 calc R U . . .
C21 C 0.0983(5) -0.1105(3) 0.6323(5) 0.0531(18) Uani 1 1 d . U . . .
H21 H 0.106831 -0.127633 0.575535 0.064 Uiso 1 1 calc R U . . .
C22 C 0.0864(4) -0.1339(3) 0.7153(5) 0.0493(17) Uani 1 1 d . U . . .
H22 H 0.088427 -0.166485 0.716260 0.059 Uiso 1 1 calc R U . . .
C23 C 0.0713(4) -0.1095(3) 0.7985(5) 0.0465(16) Uani 1 1 d . U . . .
C24 C 0.0711(4) -0.0615(3) 0.7965(4) 0.0439(16) Uani 1 1 d . U . . .
C25 C 0.0428(5) -0.1772(3) 0.8892(6) 0.0620(19) Uani 1 1 d . U . . .
H25A H 0.006095 -0.186580 0.830955 0.074 Uiso 1 1 calc R U . . .
H25B H 0.005281 -0.183775 0.944789 0.074 Uiso 1 1 calc R U . . .
C26 C 0.1281(6) -0.2079(4) 0.8976(6) 0.082(2) Uani 1 1 d . U . . .
H26A H 0.107815 -0.240212 0.901568 0.098 Uiso 1 1 calc R U . . .
H26B H 0.162064 -0.204615 0.838326 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1907(6) -0.1982(4) 0.9792(7) 0.092(3) Uani 1 1 d . U . . .
H27A H 0.220181 -0.168122 0.969225 0.111 Uiso 1 1 calc R U . . .
H27B H 0.239802 -0.221775 0.981960 0.111 Uiso 1 1 calc R U . . .
C28 C 0.0925(5) -0.0343(3) 0.9706(5) 0.0462(16) Uani 1 1 d . U . . .
C29 C 0.1807(5) -0.0572(3) 0.9930(5) 0.0460(16) Uani 1 1 d . U . . .
C30 C 0.2007(5) -0.0709(3) 1.0875(5) 0.0521(18) Uani 1 1 d . U . . .
H30 H 0.156056 -0.067314 1.134229 0.063 Uiso 1 1 calc R U . . .
C31 C 0.2852(5) -0.0898(3) 1.1131(5) 0.062(2) Uani 1 1 d . U . . .
H31 H 0.298201 -0.099878 1.177030 0.075 Uiso 1 1 calc R U . . .
C32 C 0.3516(5) -0.0939(3) 1.0451(6) 0.061(2) Uani 1 1 d . U . . .
H32 H 0.410261 -0.106381 1.062752 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3319(5) -0.0800(3) 0.9527(5) 0.0557(18) Uani 1 1 d . U . . .
H33 H 0.376946 -0.083160 0.906229 0.067 Uiso 1 1 calc R U . . .
C34 C 0.2472(5) -0.0613(3) 0.9264(5) 0.0496(17) Uani 1 1 d . U . . .
H34 H 0.234583 -0.051312 0.862386 0.059 Uiso 1 1 calc R U . . .
C35 C 0.0391(5) -0.0082(3) 1.0271(4) 0.0447(16) Uani 1 1 d . U . . .
C36 C 0.0356(5) 0.0092(3) 1.1222(5) 0.0475(17) Uani 1 1 d . U . . .
C37 C 0.2405(6) 0.9236(3) 0.3782(5) 0.0642(19) Uani 1 1 d . U . . .
C38 C 0.1949(5) 0.8830(3) 0.3643(5) 0.065(2) Uani 1 1 d . U . . .
H38 H 0.129624 0.882598 0.358208 0.078 Uiso 1 1 calc R U . . .
C39 C 0.2449(5) 0.8418(3) 0.3591(5) 0.067(2) Uani 1 1 d . U . . .
H39 H 0.212782 0.813673 0.349658 0.080 Uiso 1 1 calc R U . . .
C40 C 0.3409(5) 0.8416(3) 0.3674(5) 0.0564(18) Uani 1 1 d . U . . .
C41 C 0.3831(5) 0.8831(3) 0.3816(5) 0.0590(19) Uani 1 1 d . U . . .
H41 H 0.448303 0.883920 0.388464 0.071 Uiso 1 1 calc R U . . .
C42 C 0.3355(6) 0.9237(3) 0.3863(5) 0.064(2) Uani 1 1 d . U . . .
H42 H 0.367843 0.951773 0.395248 0.076 Uiso 1 1 calc R U . . .
C43 C 0.1948(6) 0.9728(3) 0.3833(7) 0.080(2) Uani 1 1 d . U . . .
H43A H 0.216059 0.988327 0.443364 0.097 Uiso 1 1 calc R U . . .
H43B H 0.213395 0.991698 0.328636 0.097 Uiso 1 1 calc R U . . .
C44 C 0.3950(5) 0.7983(3) 0.3626(5) 0.0636(19) Uani 1 1 d . U . . .
C45 C 0.3724(5) 0.7655(3) 0.2912(5) 0.0600(19) Uani 1 1 d . U . . .
H45 H 0.319169 0.768997 0.249741 0.072 Uiso 1 1 calc R U . . .
C46 C 0.4299(6) 0.7282(3) 0.2833(6) 0.0646(19) Uani 1 1 d . U . . .
C47 C 0.5043(7) 0.7210(4) 0.3445(6) 0.085(2) Uani 1 1 d . U . . .
H47 H 0.541041 0.694243 0.338907 0.101 Uiso 1 1 calc R U . . .
C48 C 0.5250(7) 0.7526(4) 0.4135(6) 0.097(2) Uani 1 1 d . U . . .
C49 C 0.4693(6) 0.7922(3) 0.4237(6) 0.078(2) Uani 1 1 d . U . . .
H49 H 0.483892 0.814017 0.472653 0.094 Uiso 1 1 calc R U . . .
C50 C 0.3313(6) 0.6902(3) 0.1624(6) 0.072(2) Uani 1 1 d . U . . .
H50A H 0.324020 0.714241 0.112642 0.086 Uiso 1 1 calc R U . . .
H50B H 0.279736 0.692561 0.205757 0.086 Uiso 1 1 calc R U . . .
C51 C 0.3335(5) 0.6437(3) 0.1177(5) 0.063(2) Uani 1 1 d . U . . .
H51A H 0.385613 0.642111 0.074987 0.075 Uiso 1 1 calc R U . . .
H51B H 0.276045 0.638929 0.077980 0.075 Uiso 1 1 calc R U . . .
C52 C 0.3434(5) 0.6054(3) 0.1930(5) 0.058(2) Uani 1 1 d . U . . .
H52A H 0.398373 0.611507 0.235594 0.070 Uiso 1 1 calc R U . . .
H52B H 0.289014 0.605742 0.232796 0.070 Uiso 1 1 calc R U . . .
C54 C 0.6358(9) 0.6993(4) 0.4914(8) 0.127(3) Uani 1 1 d D U . . .
H54A H 0.583451 0.677898 0.481804 0.153 Uiso 1 1 calc R U . . .
H54B H 0.679469 0.692994 0.440924 0.153 Uiso 1 1 calc R U . . .
C55 C 0.6148(7) 0.6966(4) 0.6531(9) 0.104(3) Uani 1 1 d . U . . .
H55A H 0.590322 0.728214 0.646688 0.125 Uiso 1 1 calc R U . . .
H55B H 0.651330 0.695488 0.714758 0.125 Uiso 1 1 calc R U . . .
C56 C 0.5355(6) 0.6665(3) 0.6636(7) 0.074(2) Uani 1 1 d . U . . .
H56A H 0.510735 0.671454 0.727495 0.089 Uiso 1 1 calc R U . . .
H56B H 0.486775 0.674763 0.614697 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5890(5) 0.5940(3) 0.7327(5) 0.0497(17) Uani 1 1 d . U . . .
C58 C 0.6150(5) 0.6130(3) 0.8205(5) 0.0536(18) Uani 1 1 d . U . . .
H58 H 0.615992 0.645315 0.828882 0.064 Uiso 1 1 calc R U . . .
C59 C 0.6393(5) 0.5845(3) 0.8948(5) 0.0566(19) Uani 1 1 d . U . . .
H59 H 0.655384 0.597643 0.955560 0.068 Uiso 1 1 calc R U . . .
C60 C 0.6415(5) 0.5377(3) 0.8855(5) 0.0556(18) Uani 1 1 d . U . . .
H60 H 0.657296 0.518741 0.939055 0.067 Uiso 1 1 calc R U . . .
C61 C 0.6198(5) 0.5185(3) 0.7951(5) 0.0484(17) Uani 1 1 d . U . . .
C62 C 0.5915(4) 0.5466(3) 0.7194(4) 0.0449(16) Uani 1 1 d . U . . .
C63 C 0.6476(5) 0.4425(3) 0.8518(5) 0.057(2) Uani 1 1 d . U . . .
H63A H 0.597911 0.442713 0.897727 0.069 Uiso 1 1 calc R U . . .
H63B H 0.705872 0.451506 0.886227 0.069 Uiso 1 1 calc R U . . .
C64 C 0.5956(4) 0.5321(2) 0.5398(4) 0.0405(15) Uani 1 1 d . U . . .
C65 C 0.6830(4) 0.5550(3) 0.5244(4) 0.0437(16) Uani 1 1 d . U . . .
C66 C 0.7553(4) 0.5561(3) 0.5929(5) 0.0465(17) Uani 1 1 d . U . . .
H66 H 0.748447 0.542052 0.653508 0.056 Uiso 1 1 calc R U . . .
C67 C 0.8374(5) 0.5774(3) 0.5735(5) 0.0535(18) Uani 1 1 d . U . . .
H67 H 0.886361 0.578074 0.621000 0.064 Uiso 1 1 calc R U . . .
C68 C 0.8482(5) 0.5977(3) 0.4856(5) 0.059(2) Uani 1 1 d . U . . .
H68 H 0.904312 0.612416 0.472301 0.071 Uiso 1 1 calc R U . . .
C69 C 0.7768(5) 0.5964(3) 0.4172(5) 0.0554(19) Uani 1 1 d . U . . .
H69 H 0.784733 0.609855 0.356226 0.067 Uiso 1 1 calc R U . . .
C70 C 0.6947(5) 0.5760(3) 0.4353(5) 0.0509(18) Uani 1 1 d . U . . .
H70 H 0.645750 0.576045 0.387650 0.061 Uiso 1 1 calc R U . . .
C71 C 0.5371(4) 0.5101(2) 0.4756(5) 0.0409(16) Uani 1 1 d . U . . .
C72 C 0.4768(5) 0.5011(2) 0.6249(5) 0.0431(17) Uani 1 1 d . U . . .
C73 C 0.6786(9) 0.6908(4) 0.5785(9) 0.129(3) Uani 1 1 d D U . . .
H73A H 0.731129 0.712044 0.589327 0.155 Uiso 1 1 calc R U . . .
H73B H 0.702804 0.659004 0.580020 0.155 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 H1 0.8400 . ?
O1 C13 1.387(10) . ?
O2 C9 1.376(9) . ?
O2 C15 1.425(9) . ?
O3 C11 1.375(9) . ?
O3 C14 1.440(10) . ?
O4 C18 1.435(8) . ?
O4 C19 1.341(9) . ?
O5 C23 1.358(8) . ?
O5 C25 1.428(9) . ?
O6 C36 1.224(8) . ?
O7 H7 0.8400 . ?
O7 C43 1.363(10) . ?
O8 C46 1.355(10) . ?
O8 C50 1.449(10) . ?
O9 C48 1.387(11) . ?
O9 C54 1.559(11) . ?
O10 C56 1.445(10) . ?
O10 C57 1.375(9) . ?
O11 C61 1.363(9) . ?
O11 C63 1.419(8) . ?
O12 C72 1.224(8) . ?
N1 C24 1.424(9) . ?
N1 C28 1.413(9) . ?
N1 C36 1.443(9) 3_557 ?
N2 C62 1.423(8) . ?
N2 C64 1.410(8) . ?
N2 C72 1.418(9) . ?
C1 C2 1.369(11) . ?
C1 C6 1.373(10) . ?
C1 C13 1.509(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.377(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(11) . ?
C4 C5 1.380(11) . ?
C4 C7 1.493(11) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(11) . ?
C7 C12 1.384(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(11) . ?
C9 C10 1.398(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(11) . ?
C11 C12 1.390(11) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C27 1.543(12) 3_557 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.522(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.531(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.508(10) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.409(10) . ?
C19 C24 1.404(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.364(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(10) . ?
C23 C24 1.400(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.451(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.466(10) . ?
C28 C35 1.368(10) . ?
C29 C30 1.396(10) . ?
C29 C34 1.381(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.378(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(10) . ?
C34 H34 0.9500 . ?
C35 C35 1.418(14) 3_557 ?
C35 C36 1.425(10) . ?
C37 C38 1.366(12) . ?
C37 C42 1.382(11) . ?
C37 C43 1.582(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.409(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.398(10) . ?
C40 C41 1.365(11) . ?
C40 C44 1.492(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(11) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.408(11) . ?
C44 C49 1.356(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(11) . ?
C46 C47 1.363(12) . ?
C47 H47 0.9500 . ?
C47 C48 1.357(13) . ?
C48 C49 1.422(12) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.492(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.537(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C63 1.537(11) 3_666 ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C73 1.362(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.464(13) . ?
C55 C73 1.441(15) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.380(10) . ?
C57 C62 1.396(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.361(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.370(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.403(10) . ?
C61 C62 1.383(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.462(10) . ?
C64 C71 1.366(9) . ?
C65 C66 1.387(9) . ?
C65 C70 1.405(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.376(10) . ?
C69 H69 0.9500 . ?
C69 C70 1.371(10) . ?
C70 H70 0.9500 . ?
C71 C71 1.434(13) 3_666 ?
C71 C72 1.445(10) 3_666 ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?

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 O1 H1 109.5 . . ?
C9 O2 C15 119.4(6) . . ?
C11 O3 C14 116.5(7) . . ?
C19 O4 C18 118.5(5) . . ?
C23 O5 C25 118.3(5) . . ?
C43 O7 H7 109.5 . . ?
C46 O8 C50 120.0(6) . . ?
C48 O9 C54 112.7(9) . . ?
C57 O10 C56 119.2(6) . . ?
C61 O11 C63 117.8(5) . . ?
C24 N1 C36 120.5(5) . 3_557 ?
C28 N1 C24 129.1(6) . . ?
C28 N1 C36 109.7(5) . 3_557 ?
C64 N2 C62 128.1(6) . . ?
C64 N2 C72 111.0(5) . . ?
C72 N2 C62 120.3(5) . . ?
C2 C1 C6 117.0(7) . . ?
C2 C1 C13 118.3(8) . . ?
C6 C1 C13 124.7(8) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.2(8) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.6(8) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C7 119.5(7) . . ?
C5 C4 C3 117.7(8) . . ?
C5 C4 C7 122.8(7) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(8) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 122.2(8) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C8 C7 C4 120.2(7) . . ?
C12 C7 C4 121.2(7) . . ?
C12 C7 C8 118.7(7) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 H8 120.2 . . ?
O2 C9 C10 114.5(7) . . ?
C8 C9 O2 123.9(7) . . ?
C8 C9 C10 121.5(8) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(7) . . ?
C11 C10 H10 120.9 . . ?
O3 C11 C12 116.9(7) . . ?
C10 C11 O3 121.5(7) . . ?
C10 C11 C12 121.6(7) . . ?
C7 C12 C11 120.3(7) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
O1 C13 C1 113.8(8) . . ?
O1 C13 H13A 108.8 . . ?
O1 C13 H13B 108.8 . . ?
C1 C13 H13A 108.8 . . ?
C1 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O3 C14 H14A 110.2 . . ?
O3 C14 H14B 110.2 . . ?
O3 C14 C27 107.4(8) . 3_557 ?
H14A C14 H14B 108.5 . . ?
C27 C14 H14A 110.2 3_557 . ?
C27 C14 H14B 110.2 3_557 . ?
O2 C15 H15A 110.5 . . ?
O2 C15 H15B 110.5 . . ?
O2 C15 C16 106.2(6) . . ?
H15A C15 H15B 108.7 . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 C17 110.9(6) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C16 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 C16 112.0(6) . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
O4 C18 C17 106.4(5) . . ?
O4 C18 H18A 110.5 . . ?
O4 C18 H18B 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.6 . . ?
O4 C19 C20 124.3(6) . . ?
O4 C19 C24 116.3(6) . . ?
C24 C19 C20 119.3(7) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.1(6) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 H21 118.3 . . ?
C22 C21 C20 123.3(7) . . ?
C22 C21 H21 118.3 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
O5 C23 C22 124.9(7) . . ?
O5 C23 C24 115.4(6) . . ?
C22 C23 C24 119.7(6) . . ?
C19 C24 N1 117.9(6) . . ?
C23 C24 N1 121.8(6) . . ?
C23 C24 C19 120.2(6) . . ?
O5 C25 H25A 107.8 . . ?
O5 C25 H25B 107.8 . . ?
O5 C25 C26 118.2(7) . . ?
H25A C25 H25B 107.1 . . ?
C26 C25 H25A 107.8 . . ?
C26 C25 H25B 107.8 . . ?
C25 C26 H26A 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C25 115.0(8) . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C14 C27 H27A 108.7 3_557 . ?
C14 C27 H27B 108.7 3_557 . ?
C26 C27 C14 114.2(8) . 3_557 ?
C26 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N1 C28 C29 122.5(6) . . ?
C35 C28 N1 107.1(6) . . ?
C35 C28 C29 130.3(6) . . ?
C30 C29 C28 118.2(6) . . ?
C34 C29 C28 122.1(6) . . ?
C34 C29 C30 119.4(6) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(7) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(7) . . ?
C34 C33 H33 119.7 . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.1(7) . . ?
C33 C34 H34 119.9 . . ?
C28 C35 C35 110.1(7) . 3_557 ?
C28 C35 C36 141.6(7) . . ?
C35 C35 C36 108.3(8) 3_557 . ?
O6 C36 N1 121.1(6) . 3_557 ?
O6 C36 C35 134.2(7) . . ?
C35 C36 N1 104.7(6) . 3_557 ?
C38 C37 C42 119.3(8) . . ?
C38 C37 C43 126.1(8) . . ?
C42 C37 C43 114.6(8) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(8) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(9) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 C44 121.9(8) . . ?
C41 C40 C39 116.7(8) . . ?
C41 C40 C44 121.4(7) . . ?
C40 C41 H41 118.5 . . ?
C40 C41 C42 123.0(8) . . ?
C42 C41 H41 118.5 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0(9) . . ?
C41 C42 H42 120.0 . . ?
O7 C43 C37 109.5(8) . . ?
O7 C43 H43A 109.8 . . ?
O7 C43 H43B 109.8 . . ?
C37 C43 H43A 109.8 . . ?
C37 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C40 120.0(7) . . ?
C49 C44 C40 119.3(8) . . ?
C49 C44 C45 120.5(8) . . ?
C44 C45 H45 121.0 . . ?
C46 C45 C44 118.0(8) . . ?
C46 C45 H45 121.0 . . ?
O8 C46 C45 124.4(8) . . ?
O8 C46 C47 113.0(8) . . ?
C47 C46 C45 122.6(8) . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.8(9) . . ?
C48 C47 H47 120.6 . . ?
O9 C48 C49 114.8(9) . . ?
C47 C48 O9 124.2(9) . . ?
C47 C48 C49 121.0(9) . . ?
C44 C49 C48 119.0(9) . . ?
C44 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
O8 C50 H50A 110.6 . . ?
O8 C50 H50B 110.6 . . ?
O8 C50 C51 105.6(7) . . ?
H50A C50 H50B 108.8 . . ?
C51 C50 H50A 110.6 . . ?
C51 C50 H50B 110.6 . . ?
C50 C51 H51A 109.2 . . ?
C50 C51 H51B 109.2 . . ?
C50 C51 C52 112.1(7) . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C51 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C63 C52 C51 112.9(6) 3_666 . ?
C63 C52 H52A 109.0 3_666 . ?
C63 C52 H52B 109.0 3_666 . ?
O9 C54 H54A 108.7 . . ?
O9 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C73 C54 O9 114.2(10) . . ?
C73 C54 H54A 108.7 . . ?
C73 C54 H54B 108.7 . . ?
H55A C55 H55B 106.6 . . ?
C56 C55 H55A 106.6 . . ?
C56 C55 H55B 106.6 . . ?
C73 C55 H55A 106.6 . . ?
C73 C55 H55B 106.6 . . ?
C73 C55 C56 122.8(11) . . ?
O10 C56 C55 112.9(7) . . ?
O10 C56 H56A 109.0 . . ?
O10 C56 H56B 109.0 . . ?
C55 C56 H56A 109.0 . . ?
C55 C56 H56B 109.0 . . ?
H56A C56 H56B 107.8 . . ?
O10 C57 C58 125.1(7) . . ?
O10 C57 C62 114.5(6) . . ?
C58 C57 C62 120.5(7) . . ?
C57 C58 H58 120.6 . . ?
C59 C58 C57 118.9(7) . . ?
C59 C58 H58 120.6 . . ?
C58 C59 H59 118.6 . . ?
C58 C59 C60 122.7(7) . . ?
C60 C59 H59 118.6 . . ?
C59 C60 H60 120.7 . . ?
C59 C60 C61 118.5(7) . . ?
C61 C60 H60 120.7 . . ?
O11 C61 C60 124.2(7) . . ?
O11 C61 C62 116.0(6) . . ?
C62 C61 C60 119.8(7) . . ?
C57 C62 N2 121.3(6) . . ?
C61 C62 N2 119.1(7) . . ?
C61 C62 C57 119.5(6) . . ?
O11 C63 C52 106.2(6) . 3_666 ?
O11 C63 H63A 110.5 . . ?
O11 C63 H63B 110.5 . . ?
C52 C63 H63A 110.5 3_666 . ?
C52 C63 H63B 110.5 3_666 . ?
H63A C63 H63B 108.7 . . ?
N2 C64 C65 123.3(6) . . ?
C71 C64 N2 107.0(6) . . ?
C71 C64 C65 129.5(6) . . ?
C66 C65 C64 123.0(6) . . ?
C66 C65 C70 118.7(6) . . ?
C70 C65 C64 118.3(6) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 C65 120.5(6) . . ?
C67 C66 H66 119.7 . . ?
C66 C67 H67 119.9 . . ?
C68 C67 C66 120.2(6) . . ?
C68 C67 H67 119.9 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.4(7) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 119.3 . . ?
C70 C69 C68 121.3(7) . . ?
C70 C69 H69 119.3 . . ?
C65 C70 H70 120.1 . . ?
C69 C70 C65 119.8(6) . . ?
C69 C70 H70 120.1 . . ?
C64 C71 C71 109.9(7) . 3_666 ?
C64 C71 C72 142.8(6) . 3_666 ?
C71 C71 C72 107.3(7) 3_666 3_666 ?
O12 C72 N2 122.7(6) . . ?
O12 C72 C71 132.5(6) . 3_666 ?
N2 C72 C71 104.7(5) . 3_666 ?
C54 C73 C55 109.9(12) . . ?
C54 C73 H73A 109.7 . . ?
C54 C73 H73B 109.7 . . ?
C55 C73 H73A 109.7 . . ?
C55 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O12 0.84 1.96 2.760(7) 159.6 . yes
O7 H7 O4 0.84 2.58 3.133(8) 124.1 3_566 yes
O7 H7 O6 0.84 2.05 2.819(8) 152.2 1_564 yes
C18 H18A O7 0.99 2.39 3.039(10) 122.9 3_566 yes
C20 H20 O7 0.95 2.65 3.565(9) 161.0 1_545 yes

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
O2 C9 C10 C11 -178.7(7) . . . . ?
O2 C15 C16 C17 -64.1(8) . . . . ?
O3 C11 C12 C7 -179.9(7) . . . . ?
O4 C19 C20 C21 176.5(6) . . . . ?
O4 C19 C24 N1 7.2(9) . . . . ?
O4 C19 C24 C23 -176.5(6) . . . . ?
O5 C23 C24 N1 -4.8(9) . . . . ?
O5 C23 C24 C19 179.1(6) . . . . ?
O5 C25 C26 C27 56.8(10) . . . . ?
O8 C46 C47 C48 177.8(9) . . . . ?
O8 C50 C51 C52 61.1(8) . . . . ?
O9 C48 C49 C44 179.8(9) . . . . ?
O9 C54 C73 C55 62.5(16) . . . . ?
O10 C57 C58 C59 176.1(6) . . . . ?
O10 C57 C62 N2 -2.5(9) . . . . ?
O10 C57 C62 C61 -178.6(6) . . . . ?
O11 C61 C62 N2 8.2(9) . . . . ?
O11 C61 C62 C57 -175.6(6) . . . . ?
N1 C28 C29 C30 -154.5(7) . . . . ?
N1 C28 C29 C34 32.0(11) . . . . ?
N1 C28 C35 C35 0.2(10) . . . 3_557 ?
N1 C28 C35 C36 -178.2(9) . . . . ?
N2 C64 C65 C66 27.5(11) . . . . ?
N2 C64 C65 C70 -153.9(7) . . . . ?
N2 C64 C71 C71 0.4(9) . . . 3_666 ?
N2 C64 C71 C72 -178.2(9) . . . 3_666 ?
C1 C2 C3 C4 -0.8(13) . . . . ?
C2 C1 C6 C5 1.0(11) . . . . ?
C2 C1 C13 O1 176.4(7) . . . . ?
C2 C3 C4 C5 1.3(12) . . . . ?
C2 C3 C4 C7 -178.3(7) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C3 C4 C7 C8 -42.1(10) . . . . ?
C3 C4 C7 C12 138.1(8) . . . . ?
C4 C5 C6 C1 -0.5(11) . . . . ?
C4 C7 C8 C9 -179.3(7) . . . . ?
C4 C7 C12 C11 178.9(7) . . . . ?
C5 C4 C7 C8 138.4(8) . . . . ?
C5 C4 C7 C12 -41.5(11) . . . . ?
C6 C1 C2 C3 -0.4(12) . . . . ?
C6 C1 C13 O1 -3.7(11) . . . . ?
C7 C4 C5 C6 178.9(7) . . . . ?
C7 C8 C9 O2 178.2(7) . . . . ?
C7 C8 C9 C10 0.1(12) . . . . ?
C8 C7 C12 C11 -0.9(11) . . . . ?
C8 C9 C10 C11 -0.4(12) . . . . ?
C9 O2 C15 C16 151.7(7) . . . . ?
C9 C10 C11 O3 -179.3(7) . . . . ?
C9 C10 C11 C12 0.1(12) . . . . ?
C10 C11 C12 C7 0.6(12) . . . . ?
C11 O3 C14 C27 158.9(7) . . . 3_557 ?
C12 C7 C8 C9 0.6(11) . . . . ?
C13 C1 C2 C3 179.5(7) . . . . ?
C13 C1 C6 C5 -178.9(7) . . . . ?
C14 O3 C11 C10 18.6(11) . . . . ?
C14 O3 C11 C12 -160.9(7) . . . . ?
C15 O2 C9 C8 24.1(11) . . . . ?
C15 O2 C9 C10 -157.7(7) . . . . ?
C15 C16 C17 C18 -176.3(6) . . . . ?
C16 C17 C18 O4 -175.2(6) . . . . ?
C18 O4 C19 C20 -0.1(10) . . . . ?
C18 O4 C19 C24 -179.7(6) . . . . ?
C19 O4 C18 C17 -177.0(6) . . . . ?
C19 C20 C21 C22 1.1(11) . . . . ?
C20 C19 C24 N1 -172.4(6) . . . . ?
C20 C19 C24 C23 3.9(10) . . . . ?
C20 C21 C22 C23 1.8(11) . . . . ?
C21 C22 C23 O5 178.1(6) . . . . ?
C21 C22 C23 C24 -1.8(10) . . . . ?
C22 C23 C24 N1 175.1(6) . . . . ?
C22 C23 C24 C19 -1.0(10) . . . . ?
C23 O5 C25 C26 83.8(8) . . . . ?
C24 N1 C28 C29 10.0(11) . . . . ?
C24 N1 C28 C35 -172.0(7) . . . . ?
C24 C19 C20 C21 -3.9(10) . . . . ?
C25 O5 C23 C22 -8.2(9) . . . . ?
C25 O5 C23 C24 171.7(6) . . . . ?
C25 C26 C27 C14 52.6(13) . . . 3_557 ?
C28 N1 C24 C19 -124.3(7) . . . . ?
C28 N1 C24 C23 59.5(10) . . . . ?
C28 C29 C30 C31 -175.7(7) . . . . ?
C28 C29 C34 C33 175.0(7) . . . . ?
C28 C35 C36 O6 0.5(17) . . . . ?
C28 C35 C36 N1 -179.8(9) . . . 3_557 ?
C29 C28 C35 C35 177.9(8) . . . 3_557 ?
C29 C28 C35 C36 -0.5(16) . . . . ?
C29 C30 C31 C32 1.7(12) . . . . ?
C30 C29 C34 C33 1.6(11) . . . . ?
C30 C31 C32 C33 -1.1(12) . . . . ?
C31 C32 C33 C34 0.7(12) . . . . ?
C32 C33 C34 C29 -1.0(12) . . . . ?
C34 C29 C30 C31 -2.0(11) . . . . ?
C35 C28 C29 C30 28.1(12) . . . . ?
C35 C28 C29 C34 -145.4(8) . . . . ?
C35 C35 C36 O6 -177.8(8) 3_557 . . . ?
C35 C35 C36 N1 1.8(9) 3_557 . . 3_557 ?
C36 N1 C24 C19 65.9(8) 3_557 . . . ?
C36 N1 C24 C23 -110.3(8) 3_557 . . . ?
C36 N1 C28 C29 -179.3(6) 3_557 . . . ?
C36 N1 C28 C35 -1.4(8) 3_557 . . . ?
C37 C38 C39 C40 -0.3(11) . . . . ?
C38 C37 C42 C41 -0.7(11) . . . . ?
C38 C37 C43 O7 5.4(11) . . . . ?
C38 C39 C40 C41 0.5(10) . . . . ?
C38 C39 C40 C44 179.6(6) . . . . ?
C39 C40 C41 C42 -0.9(10) . . . . ?
C39 C40 C44 C45 45.1(10) . . . . ?
C39 C40 C44 C49 -139.0(8) . . . . ?
C40 C41 C42 C37 1.0(11) . . . . ?
C40 C44 C45 C46 173.4(7) . . . . ?
C40 C44 C49 C48 -174.7(9) . . . . ?
C41 C40 C44 C45 -135.8(8) . . . . ?
C41 C40 C44 C49 40.1(11) . . . . ?
C42 C37 C38 C39 0.4(11) . . . . ?
C42 C37 C43 O7 -176.4(7) . . . . ?
C43 C37 C38 C39 178.5(7) . . . . ?
C43 C37 C42 C41 -179.1(7) . . . . ?
C44 C40 C41 C42 180.0(6) . . . . ?
C44 C45 C46 O8 -177.4(7) . . . . ?
C44 C45 C46 C47 3.3(12) . . . . ?
C45 C44 C49 C48 1.1(14) . . . . ?
C45 C46 C47 C48 -2.8(14) . . . . ?
C46 O8 C50 C51 -163.7(7) . . . . ?
C46 C47 C48 O9 -179.0(10) . . . . ?
C46 C47 C48 C49 1.4(16) . . . . ?
C47 C48 C49 C44 -0.6(16) . . . . ?
C48 O9 C54 C73 -153.2(12) . . . . ?
C49 C44 C45 C46 -2.4(12) . . . . ?
C50 O8 C46 C45 -16.4(12) . . . . ?
C50 O8 C46 C47 163.0(8) . . . . ?
C50 C51 C52 C63 -176.0(6) . . . 3_666 ?
C54 O9 C48 C47 -21.2(16) . . . . ?
C54 O9 C48 C49 158.3(10) . . . . ?
C56 O10 C57 C58 -10.8(10) . . . . ?
C56 O10 C57 C62 168.1(6) . . . . ?
C56 C55 C73 C54 66.6(16) . . . . ?
C57 O10 C56 C55 88.0(9) . . . . ?
C57 C58 C59 C60 1.9(11) . . . . ?
C58 C57 C62 N2 176.5(6) . . . . ?
C58 C57 C62 C61 0.4(10) . . . . ?
C58 C59 C60 C61 1.5(11) . . . . ?
C59 C60 C61 O11 174.5(6) . . . . ?
C59 C60 C61 C62 -3.9(10) . . . . ?
C60 C61 C62 N2 -173.2(6) . . . . ?
C60 C61 C62 C57 3.0(10) . . . . ?
C61 O11 C63 C52 -176.5(6) . . . 3_666 ?
C62 N2 C64 C65 11.2(11) . . . . ?
C62 N2 C64 C71 -173.1(6) . . . . ?
C62 N2 C72 O12 -5.0(11) . . . . ?
C62 N2 C72 C71 174.3(6) . . . 3_666 ?
C62 C57 C58 C59 -2.8(11) . . . . ?
C63 O11 C61 C60 6.8(10) . . . . ?
C63 O11 C61 C62 -174.7(6) . . . . ?
C64 N2 C62 C57 62.7(9) . . . . ?
C64 N2 C62 C61 -121.2(8) . . . . ?
C64 N2 C72 O12 -177.3(7) . . . . ?
C64 N2 C72 C71 2.0(8) . . . 3_666 ?
C64 C65 C66 C67 178.6(7) . . . . ?
C64 C65 C70 C69 -177.8(7) . . . . ?
C65 C64 C71 C71 175.7(7) . . . 3_666 ?
C65 C64 C71 C72 -2.9(15) . . . 3_666 ?
C65 C66 C67 C68 -0.3(11) . . . . ?
C66 C65 C70 C69 0.9(11) . . . . ?
C66 C67 C68 C69 -0.2(12) . . . . ?
C67 C68 C69 C70 1.1(12) . . . . ?
C68 C69 C70 C65 -1.5(12) . . . . ?
C70 C65 C66 C67 0.0(11) . . . . ?
C71 C64 C65 C66 -147.2(7) . . . . ?
C71 C64 C65 C70 31.5(11) . . . . ?
C72 N2 C62 C57 -108.1(8) . . . . ?
C72 N2 C62 C61 68.0(9) . . . . ?
C72 N2 C64 C65 -177.2(6) . . . . ?
C72 N2 C64 C71 -1.5(8) . . . . ?
C73 C55 C56 O10 44.4(15) . . . . ?

_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 0.146 0.211 0.022 15.4 0.9 ?
2 0.146 0.289 0.522 15.4 0.9 ?
3 0.854 0.711 0.478 15.4 0.9 ?
4 0.854 0.789 0.978 15.4 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_c3-dppoh_a
_database_code_depnum_ccdc_archive 'CCDC 2426204'
loop_
_audit_author_name
_audit_author_address
'Hongyu Wang'
;Shanghai University
China
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 N2 O12'
_chemical_formula_sum            'C68 H60 N2 O12'
_chemical_formula_weight         1097.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7384(11)
_cell_length_b                   7.9433(6)
_cell_length_c                   24.1253(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.162(4)
_cell_angle_gamma                90
_cell_volume                     2808.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      66.70
_cell_measurement_theta_min      4.51
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5953
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1536 before and 0.1080 after correction.
The Ratio of minimum to maximum transmission is 0.7908.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30445
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.939
_diffrn_reflns_theta_max         66.939
_diffrn_reflns_theta_min         3.016
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4392
_reflns_number_total             4963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4963
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+1.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C16(H16A,H16B), C23(H23A,H23B),
 C24(H24A,H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C11(H11), C13(H13), C15(H15), C18(H18), C19(H19),
 C21(H21), C22(H22), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.03978(9) 0.85696(16) 0.37636(5) 0.0335(3) Uani 1 1 d . . . . .
O2 O 0.16766(8) 0.31866(16) 0.38289(5) 0.0306(3) Uani 1 1 d . . . . .
O3 O 0.39101(10) 0.1102(2) 0.49047(6) 0.0444(4) Uani 1 1 d . . . . .
O4 O 0.18736(9) -0.0654(2) 0.62445(6) 0.0437(4) Uani 1 1 d . . . . .
O5 O 0.82526(10) -0.1046(2) 0.77830(6) 0.0466(4) Uani 1 1 d . . . . .
H5 H 0.869872 -0.100263 0.803041 0.070 Uiso 1 1 calc R U . . .
O6 O -0.08436(8) 0.54531(17) 0.38447(5) 0.0324(3) Uani 1 1 d . . . . .
N1 N 0.06407(9) 0.55964(18) 0.42750(6) 0.0242(3) Uani 1 1 d . . . . .
C1 C 0.07934(12) 0.7358(2) 0.34690(7) 0.0277(4) Uani 1 1 d . . . . .
C2 C 0.10307(13) 0.7577(3) 0.29299(8) 0.0333(4) Uani 1 1 d . . . . .
H2 H 0.088789 0.859170 0.273093 0.040 Uiso 1 1 calc R U . . .
C3 C 0.14813(13) 0.6274(3) 0.26911(7) 0.0336(4) Uani 1 1 d . . . . .
H3 H 0.164261 0.641249 0.232305 0.040 Uiso 1 1 calc R U . . .
C4 C 0.17045(13) 0.4782(3) 0.29679(8) 0.0321(4) Uani 1 1 d . . . . .
H4 H 0.201537 0.391464 0.279371 0.039 Uiso 1 1 calc R U . . .
C5 C 0.14658(11) 0.4575(2) 0.35055(7) 0.0260(4) Uani 1 1 d . . . . .
C6 C 0.09936(11) 0.5852(2) 0.37503(7) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.23082(13) 0.1983(3) 0.36300(8) 0.0344(4) Uani 1 1 d . . . . .
H7A H 0.280909 0.257821 0.346921 0.041 Uiso 1 1 calc R U . . .
H7B H 0.198892 0.125473 0.333850 0.041 Uiso 1 1 calc R U . . .
C8 C 0.26834(14) 0.0940(3) 0.41253(9) 0.0386(5) Uani 1 1 d . . . . .
H8A H 0.306167 0.001496 0.399902 0.046 Uiso 1 1 calc R U . . .
H8B H 0.217283 0.043334 0.430260 0.046 Uiso 1 1 calc R U . . .
C9 C 0.32543(15) 0.2015(3) 0.45454(8) 0.0413(5) Uani 1 1 d . . . . .
H9A H 0.357730 0.287199 0.434255 0.050 Uiso 1 1 calc R U . . .
H9B H 0.284265 0.261661 0.477648 0.050 Uiso 1 1 calc R U . . .
C10 C 0.37084(13) 0.0606(2) 0.54211(8) 0.0327(4) Uani 1 1 d . . . . .
C11 C 0.44502(13) 0.0348(2) 0.58091(8) 0.0323(4) Uani 1 1 d . . . . .
H11 H 0.504804 0.056246 0.571341 0.039 Uiso 1 1 calc R U . . .
C12 C 0.43279(13) -0.0228(2) 0.63427(8) 0.0320(4) Uani 1 1 d . . . . .
C13 C 0.34478(13) -0.0564(3) 0.64735(8) 0.0352(5) Uani 1 1 d . . . . .
H13 H 0.335461 -0.097638 0.683270 0.042 Uiso 1 1 calc R U . . .
C14 C 0.27077(13) -0.0295(3) 0.60772(8) 0.0345(4) Uani 1 1 d . . . . .
C15 C 0.28250(13) 0.0309(3) 0.55467(8) 0.0352(5) Uani 1 1 d . . . . .
H15 H 0.231532 0.051016 0.527915 0.042 Uiso 1 1 calc R U . . .
C16 C 0.10940(12) -0.0584(3) 0.58356(9) 0.0366(5) Uani 1 1 d . . . . .
H16A H 0.119260 -0.130022 0.551164 0.044 Uiso 1 1 calc R U . . .
H16B H 0.098715 0.058678 0.570364 0.044 Uiso 1 1 calc R U . . .
C17 C 0.51295(13) -0.0419(3) 0.67687(8) 0.0349(5) Uani 1 1 d . . . . .
C18 C 0.58120(13) 0.0810(3) 0.68219(8) 0.0373(5) Uani 1 1 d . . . . .
H18 H 0.576650 0.175517 0.657917 0.045 Uiso 1 1 calc R U . . .
C19 C 0.65522(14) 0.0670(3) 0.72224(9) 0.0425(5) Uani 1 1 d . . . . .
H19 H 0.700859 0.151943 0.724944 0.051 Uiso 1 1 calc R U . . .
C20 C 0.66408(14) -0.0684(3) 0.75844(8) 0.0454(6) Uani 1 1 d . . . . .
C21 C 0.59680(16) -0.1913(4) 0.75290(10) 0.0546(7) Uani 1 1 d . . . . .
H21 H 0.601820 -0.286185 0.777013 0.066 Uiso 1 1 calc R U . . .
C22 C 0.52218(15) -0.1780(3) 0.71268(10) 0.0492(6) Uani 1 1 d . . . . .
H22 H 0.476936 -0.263692 0.709778 0.059 Uiso 1 1 calc R U . . .
C23 C 0.74386(14) -0.0803(4) 0.80282(9) 0.0534(7) Uani 1 1 d . . . . .
H23A H 0.748284 0.024449 0.825197 0.064 Uiso 1 1 calc R U . . .
H23B H 0.734485 -0.175444 0.828082 0.064 Uiso 1 1 calc R U . . .
C24 C 0.00268(13) 1.0017(2) 0.34635(9) 0.0357(5) Uani 1 1 d . . . . .
H24A H -0.049351 0.968566 0.319133 0.043 Uiso 1 1 calc R U . . .
H24B H 0.049727 1.055546 0.325930 0.043 Uiso 1 1 calc R U . . .
C25 C -0.02855(13) 1.1213(2) 0.38893(9) 0.0382(5) Uani 1 1 d . . . . .
H25A H -0.044789 1.230214 0.370534 0.046 Uiso 1 1 calc R U . . .
H25B H 0.022819 1.141905 0.418077 0.046 Uiso 1 1 calc R U . . .
C26 C -0.03170(11) 0.5349(2) 0.42695(7) 0.0247(4) Uani 1 1 d . . . . .
C27 C 0.10972(11) 0.5420(2) 0.48101(7) 0.0232(4) Uani 1 1 d . . . . .
C28 C 0.04376(11) 0.5022(2) 0.51565(7) 0.0240(4) Uani 1 1 d . . . . .
C29 C 0.20752(11) 0.5699(2) 0.49518(7) 0.0262(4) Uani 1 1 d . . . . .
C30 C 0.26283(12) 0.6517(2) 0.45996(8) 0.0321(4) Uani 1 1 d . . . . .
H30 H 0.236753 0.693465 0.424919 0.039 Uiso 1 1 calc R U . . .
C31 C 0.35554(13) 0.6724(3) 0.47582(9) 0.0384(5) Uani 1 1 d . . . . .
H31 H 0.392499 0.726289 0.451195 0.046 Uiso 1 1 calc R U . . .
C32 C 0.39454(13) 0.6156(3) 0.52687(9) 0.0408(5) Uani 1 1 d . . . . .
H32 H 0.457932 0.630822 0.537583 0.049 Uiso 1 1 calc R U . . .
C33 C 0.34065(13) 0.5365(3) 0.56222(9) 0.0441(5) Uani 1 1 d . . . . .
H33 H 0.367322 0.496688 0.597384 0.053 Uiso 1 1 calc R U . . .
C34 C 0.24800(13) 0.5142(3) 0.54711(8) 0.0374(5) Uani 1 1 d . . . . .
H34 H 0.211685 0.460694 0.572194 0.045 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 C1 1.364(2) . ?
O1 C24 1.435(2) . ?
O2 C5 1.367(2) . ?
O2 C7 1.451(2) . ?
O3 C9 1.425(2) . ?
O3 C10 1.369(2) . ?
O4 C14 1.365(2) . ?
O4 C16 1.433(2) . ?
O5 H5 0.8400 . ?
O5 C23 1.407(3) . ?
O6 C26 1.220(2) . ?
N1 C6 1.434(2) . ?
N1 C26 1.424(2) . ?
N1 C27 1.397(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.391(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(2) . ?
C5 C6 1.397(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.510(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.376(3) . ?
C10 C15 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 C13 1.393(3) . ?
C12 C17 1.488(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 C15 1.395(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C25 1.510(3) 3_566 ?
C17 C18 1.398(3) . ?
C17 C22 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 C21 1.388(4) . ?
C20 C23 1.506(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.507(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C28 1.445(2) 3_566 ?
C27 C28 1.385(2) . ?
C27 C29 1.462(2) . ?
C28 C28 1.423(3) 3_566 ?
C29 C30 1.399(3) . ?
C29 C34 1.400(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.386(3) . ?
C34 H34 0.9500 . ?

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
C1 O1 C24 117.59(14) . . ?
C5 O2 C7 117.19(13) . . ?
C10 O3 C9 120.02(16) . . ?
C14 O4 C16 118.00(16) . . ?
C23 O5 H5 109.5 . . ?
C26 N1 C6 117.69(13) . . ?
C27 N1 C6 130.21(14) . . ?
C27 N1 C26 111.92(13) . . ?
O1 C1 C2 124.24(17) . . ?
O1 C1 C6 115.64(15) . . ?
C6 C1 C2 120.07(17) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.27(17) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 118.7 . . ?
C4 C3 C2 122.59(17) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.78(17) . . ?
C5 C4 H4 120.6 . . ?
O2 C5 C4 124.30(16) . . ?
O2 C5 C6 115.95(15) . . ?
C4 C5 C6 119.74(17) . . ?
C1 C6 N1 118.32(15) . . ?
C1 C6 C5 120.51(15) . . ?
C5 C6 N1 120.99(16) . . ?
O2 C7 H7A 110.3 . . ?
O2 C7 H7B 110.3 . . ?
O2 C7 C8 107.06(15) . . ?
H7A C7 H7B 108.6 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.56(17) . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
O3 C9 C8 114.41(18) . . ?
O3 C9 H9A 108.7 . . ?
O3 C9 H9B 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
O3 C10 C11 115.32(17) . . ?
O3 C10 C15 123.22(17) . . ?
C11 C10 C15 121.41(18) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.30(17) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C17 119.92(17) . . ?
C13 C12 C11 119.14(17) . . ?
C13 C12 C17 120.90(17) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.77(18) . . ?
C14 C13 H13 120.1 . . ?
O4 C14 C13 115.50(18) . . ?
O4 C14 C15 123.20(18) . . ?
C13 C14 C15 121.30(18) . . ?
C10 C15 C14 118.06(18) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
O4 C16 H16A 110.3 . . ?
O4 C16 H16B 110.3 . . ?
O4 C16 C25 107.27(17) . 3_566 ?
H16A C16 H16B 108.5 . . ?
C25 C16 H16A 110.3 3_566 . ?
C25 C16 H16B 110.3 3_566 . ?
C18 C17 C12 120.18(18) . . ?
C22 C17 C12 121.93(18) . . ?
C22 C17 C18 117.88(19) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 117.9(2) . . ?
C19 C20 C23 120.8(2) . . ?
C21 C20 C23 121.3(2) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.1(2) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 120.9(2) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
O5 C23 C20 110.22(17) . . ?
O5 C23 H23A 109.6 . . ?
O5 C23 H23B 109.6 . . ?
C20 C23 H23A 109.6 . . ?
C20 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
O1 C24 H24A 110.4 . . ?
O1 C24 H24B 110.4 . . ?
O1 C24 C25 106.78(16) . . ?
H24A C24 H24B 108.6 . . ?
C25 C24 H24A 110.4 . . ?
C25 C24 H24B 110.4 . . ?
C16 C25 H25A 108.8 3_566 . ?
C16 C25 H25B 108.8 3_566 . ?
C24 C25 C16 113.83(16) . 3_566 ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
O6 C26 N1 122.61(15) . . ?
O6 C26 C28 133.32(16) . 3_566 ?
N1 C26 C28 104.07(14) . 3_566 ?
N1 C27 C29 124.45(15) . . ?
C28 C27 N1 106.31(14) . . ?
C28 C27 C29 129.18(15) . . ?
C27 C28 C26 142.30(16) . 3_566 ?
C27 C28 C28 109.90(18) . 3_566 ?
C28 C28 C26 107.79(18) 3_566 3_566 ?
C30 C29 C27 123.53(16) . . ?
C30 C29 C34 118.04(16) . . ?
C34 C29 C27 118.42(16) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.51(18) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.75(19) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.3 . . ?
C33 C32 C31 119.32(18) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(2) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.52(19) . . ?
C33 C34 H34 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 O3 0.95 2.61 3.320(2) 131.7 3_656 yes
C25 H25A O6 0.99 2.60 3.466(2) 146.1 1_565 yes

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
O1 C1 C2 C3 176.05(16) . . . . ?
O1 C1 C6 N1 10.1(2) . . . . ?
O1 C1 C6 C5 -174.81(15) . . . . ?
O1 C24 C25 C16 -68.0(2) . . . 3_566 ?
O2 C5 C6 N1 -8.8(2) . . . . ?
O2 C5 C6 C1 176.21(15) . . . . ?
O2 C7 C8 C9 -65.9(2) . . . . ?
O3 C10 C11 C12 -177.29(18) . . . . ?
O3 C10 C15 C14 175.96(18) . . . . ?
O4 C14 C15 C10 -179.08(18) . . . . ?
N1 C27 C28 C26 180.0(2) . . . 3_566 ?
N1 C27 C28 C28 -1.1(2) . . . 3_566 ?
N1 C27 C29 C30 14.3(3) . . . . ?
N1 C27 C29 C34 -166.69(17) . . . . ?
C1 O1 C24 C25 -174.94(15) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C1 C6 N1 -172.46(16) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 O2 -177.55(16) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 N1 172.30(16) . . . . ?
C4 C5 C6 C1 -2.7(3) . . . . ?
C5 O2 C7 C8 160.60(15) . . . . ?
C6 N1 C26 O6 -4.8(2) . . . . ?
C6 N1 C26 C28 174.87(14) . . . 3_566 ?
C6 N1 C27 C28 -173.72(17) . . . . ?
C6 N1 C27 C29 8.9(3) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
C7 O2 C5 C4 10.0(2) . . . . ?
C7 O2 C5 C6 -168.83(15) . . . . ?
C7 C8 C9 O3 -156.59(17) . . . . ?
C9 O3 C10 C11 -155.64(19) . . . . ?
C9 O3 C10 C15 27.0(3) . . . . ?
C10 O3 C9 C8 -95.9(2) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C10 C11 C12 C17 -176.80(18) . . . . ?
C11 C10 C15 C14 -1.2(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C11 C12 C17 C18 41.9(3) . . . . ?
C11 C12 C17 C22 -139.0(2) . . . . ?
C12 C13 C14 O4 -179.77(18) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C17 C18 C19 178.74(18) . . . . ?
C12 C17 C22 C21 -178.7(2) . . . . ?
C13 C12 C17 C18 -136.0(2) . . . . ?
C13 C12 C17 C22 43.1(3) . . . . ?
C13 C14 C15 C10 1.2(3) . . . . ?
C14 O4 C16 C25 173.90(17) . . . 3_566 ?
C15 C10 C11 C12 0.1(3) . . . . ?
C16 O4 C14 C13 -173.10(18) . . . . ?
C16 O4 C14 C15 7.1(3) . . . . ?
C17 C12 C13 C14 176.73(18) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C18 C19 C20 C23 -178.5(2) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C19 C20 C23 O5 -67.5(3) . . . . ?
C20 C21 C22 C17 0.2(4) . . . . ?
C21 C20 C23 O5 113.2(3) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C23 C20 C21 C22 178.5(2) . . . . ?
C24 O1 C1 C2 13.9(3) . . . . ?
C24 O1 C1 C6 -168.78(16) . . . . ?
C26 N1 C6 C1 70.2(2) . . . . ?
C26 N1 C6 C5 -104.87(18) . . . . ?
C26 N1 C27 C28 1.12(19) . . . . ?
C26 N1 C27 C29 -176.27(15) . . . . ?
C27 N1 C6 C1 -115.2(2) . . . . ?
C27 N1 C6 C5 69.7(2) . . . . ?
C27 N1 C26 O6 179.68(16) . . . . ?
C27 N1 C26 C28 -0.68(18) . . . 3_566 ?
C27 C29 C30 C31 -179.32(17) . . . . ?
C27 C29 C34 C33 179.44(19) . . . . ?
C28 C27 C29 C30 -162.42(18) . . . . ?
C28 C27 C29 C34 16.5(3) . . . . ?
C29 C27 C28 C26 -2.8(4) . . . 3_566 ?
C29 C27 C28 C28 176.12(18) . . . 3_566 ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C30 C29 C34 C33 -1.5(3) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 -0.3(3) . . . . ?
C32 C33 C34 C29 0.8(3) . . . . ?
C34 C29 C30 C31 1.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_230321e
_database_code_depnum_ccdc_archive 'CCDC 2426205'
loop_
_audit_author_name
_audit_author_address
'Hongyu Wang'
;Shanghai University
China
;
_audit_update_record             
;
2025-02-23 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H54 Br2 N2 O10'
_chemical_formula_iupac          ?
_chemical_formula_weight         1098.85

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8311(8)
_cell_length_b                   10.5416(5)
_cell_length_c                   15.9944(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.658(2)
_cell_angle_gamma                90
_cell_volume                     2604.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9258
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      66.55
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1132

_exptl_absorpt_coefficient_mu    2.476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Microfocus sealed tube'
_diffrn_source_type              'Incoatec Ius 3.0'
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helios MX Multilayer Optic'

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO PHOTON III'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            28174
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         66.62
_diffrn_reflns_theta_full        66.62
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             4598
_reflns_number_gt                4375
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1143
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_number_reflns         4598
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²+4.4268P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.865
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Br Br -0.6763 1.2805 '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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1260)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 1.06999(2) 0.81391(3) 0.28540(2) 0.04157(14) Uani d . . . 1 . .
O O1 0.94772(14) 0.8544(2) 0.55580(13) 0.0388(5) Uani d . . . 1 . .
O O2 0.89178(11) 0.46273(17) 0.39151(12) 0.0305(4) Uani d . . . 1 . .
O O3 0.59729(11) 0.25756(16) 0.33518(11) 0.0235(4) Uani d . . . 1 . .
O O4 0.38201(11) 0.14177(17) 0.47790(12) 0.0280(4) Uani d . . . 1 . .
O O5 0.62260(11) 0.28430(16) 0.53221(11) 0.0240(4) Uani d . . . 1 . .
N N1 0.49031(12) 0.31957(17) 0.43846(12) 0.0176(4) Uani d . . . 1 . .
C C1 0.8000(2) 0.8191(3) 0.5730(2) 0.0381(7) Uani d . . . 1 . .
H H1A 0.768185 0.776013 0.611764 0.046000 Uiso calc U . R 1 . .
H H1B 0.789824 0.770353 0.518816 0.046000 Uiso calc U . R 1 . .
C C2 0.8947(2) 0.8163(3) 0.6132(2) 0.0391(7) Uani d . . . 1 . .
H H2A 0.906077 0.873226 0.663655 0.047000 Uiso calc U . R 1 . .
H H2B 0.911029 0.729195 0.633654 0.047000 Uiso calc U . R 1 . .
C C3 0.95519(18) 0.7740(3) 0.49090(18) 0.0312(6) Uani d . . . 1 . .
C C4 1.00123(17) 0.8224(3) 0.43428(18) 0.0308(6) Uani d . . . 1 . .
H H4 1.025725 0.904960 0.441606 0.037000 Uiso calc U . R 1 . .
C C5 1.01042(16) 0.7464(3) 0.36655(18) 0.0288(6) Uani d . . . 1 . .
C C6 0.97545(16) 0.6251(3) 0.35277(17) 0.0273(5) Uani d . . . 1 . .
H H6 0.983725 0.574956 0.305874 0.033000 Uiso calc U . R 1 . .
C C7 0.92811(16) 0.5800(2) 0.40988(17) 0.0273(5) Uani d . . . 1 . .
C C8 0.91933(17) 0.6519(3) 0.48031(18) 0.0306(6) Uani d . . . 1 . .
H H8 0.889369 0.618672 0.520834 0.037000 Uiso calc U . R 1 . .
C C9 0.83408(18) 0.4184(3) 0.44368(18) 0.0325(6) Uani d . . . 1 . .
H H9A 0.791100 0.485016 0.447851 0.039000 Uiso calc U . R 1 . .
H H9B 0.867353 0.398951 0.502219 0.039000 Uiso calc U . R 1 . .
C C10 0.78878(18) 0.3015(3) 0.40348(19) 0.0336(6) Uani d . . . 1 . .
H H10A 0.751153 0.268977 0.440614 0.040000 Uiso calc U . R 1 . .
H H10B 0.832634 0.235604 0.400741 0.040000 Uiso calc U . R 1 . .
C C11 0.73359(18) 0.3227(3) 0.31329(18) 0.0323(6) Uani d . . . 1 . .
H H11A 0.706858 0.407990 0.310260 0.039000 Uiso calc U . R 1 . .
H H11B 0.771323 0.320112 0.271469 0.039000 Uiso calc U . R 1 . .
C C12 0.66347(16) 0.2246(3) 0.28921(17) 0.0286(6) Uani d . . . 1 . .
H H12A 0.639412 0.225612 0.226627 0.034000 Uiso calc U . R 1 . .
H H12B 0.686668 0.138807 0.305856 0.034000 Uiso calc U . R 1 . .
C C13 0.54065(15) 0.1657(2) 0.34620(15) 0.0208(5) Uani d . . . 1 . .
C C14 0.53461(17) 0.0469(3) 0.30704(17) 0.0288(6) Uani d . . . 1 . .
H H14 0.569385 0.026697 0.267445 0.035000 Uiso calc U . R 1 . .
C C15 0.47736(18) -0.0407(3) 0.32672(19) 0.0337(6) Uani d . . . 1 . .
H H15 0.473905 -0.121979 0.300502 0.040000 Uiso calc U . R 1 . .
C C16 0.42499(17) -0.0150(2) 0.38292(18) 0.0291(6) Uani d . . . 1 . .
H H16 0.386563 -0.077725 0.395656 0.035000 Uiso calc U . R 1 . .
C C17 0.42931(15) 0.1045(2) 0.42079(15) 0.0216(5) Uani d . . . 1 . .
C C18 0.48595(15) 0.1958(2) 0.40102(15) 0.0190(5) Uani d . . . 1 . .
C C19 0.32542(17) 0.0500(3) 0.50540(18) 0.0321(6) Uani d . . . 1 . .
H H19A 0.318876 0.072159 0.563796 0.039000 Uiso calc U . R 1 . .
H H19B 0.352358 -0.035071 0.508026 0.039000 Uiso calc U . R 1 . .
C C20 0.23763(19) 0.0453(3) 0.4463(2) 0.0394(7) Uani d . . . 1 . .
H H20A 0.198030 -0.005560 0.472999 0.047000 Uiso calc U . R 1 . .
H H20B 0.242065 0.003481 0.392039 0.047000 Uiso calc U . R 1 . .
C C21 0.42871(14) 0.4164(2) 0.41991(15) 0.0182(5) Uani d . . . 1 . .
C C22 0.45915(15) 0.5160(2) 0.47359(15) 0.0207(5) Uani d . . . 1 . .
C C23 0.56189(15) 0.3547(2) 0.50506(15) 0.0188(5) Uani d . . . 1 . .
C C24 0.34727(15) 0.4093(2) 0.35502(15) 0.0195(5) Uani d . . . 1 . .
C C25 0.33577(17) 0.3315(2) 0.28236(16) 0.0260(5) Uani d . . . 1 . .
H H25 0.381414 0.277907 0.273968 0.031000 Uiso calc U . R 1 . .
C C26 0.25730(19) 0.3330(3) 0.22246(17) 0.0344(6) Uani d . . . 1 . .
H H26 0.249606 0.280138 0.173266 0.041000 Uiso calc U . R 1 . .
C C27 0.19062(18) 0.4107(3) 0.23409(19) 0.0386(7) Uani d . . . 1 . .
H H27 0.137139 0.410662 0.193155 0.046000 Uiso calc U . R 1 . .
C C28 0.20154(17) 0.4886(3) 0.3052(2) 0.0351(6) Uani d . . . 1 . .
H H28 0.155784 0.542648 0.312826 0.042000 Uiso calc U . R 1 . .
C C29 0.27932(16) 0.4879(2) 0.36536(17) 0.0257(5) Uani d . . . 1 . .
H H29 0.286436 0.541451 0.414175 0.031000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C5 . 1.902(3) ?
O1 C3 . 1.365(4) ?
O1 C2 . 1.431(4) ?
O2 C7 . 1.368(3) ?
O2 C9 . 1.443(3) ?
O3 C13 . 1.357(3) ?
O3 C12 . 1.448(3) ?
O4 C17 . 1.360(3) ?
O4 C19 . 1.451(3) ?
O5 C23 . 1.217(3) ?
N1 C21 . 1.398(3) ?
N1 C23 . 1.424(3) ?
N1 C18 . 1.431(3) ?
C1 C2 . 1.496(5) ?
C1 C20 3_666 1.553(4) ?
C1 H1A . 0.990000 ?
C1 H1B . 0.990000 ?
C2 H2A . 0.990000 ?
C2 H2B . 0.990000 ?
C3 C4 . 1.378(4) ?
C3 C8 . 1.402(4) ?
C4 C5 . 1.380(4) ?
C4 H4 . 0.950000 ?
C5 C6 . 1.391(4) ?
C6 C7 . 1.386(4) ?
C6 H6 . 0.950000 ?
C7 C8 . 1.390(4) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.498(4) ?
C9 H9A . 0.990000 ?
C9 H9B . 0.990000 ?
C10 C11 . 1.530(4) ?
C10 H10A . 0.990000 ?
C10 H10B . 0.990000 ?
C11 C12 . 1.505(4) ?
C11 H11A . 0.990000 ?
C11 H11B . 0.990000 ?
C12 H12A . 0.990000 ?
C12 H12B . 0.990000 ?
C13 C14 . 1.394(3) ?
C13 C18 . 1.397(3) ?
C14 C15 . 1.378(4) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.377(4) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.393(3) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.398(3) ?
C19 C20 . 1.500(4) ?
C19 H19A . 0.990000 ?
C19 H19B . 0.990000 ?
C20 H20A . 0.990000 ?
C20 H20B . 0.990000 ?
C21 C22 . 1.375(3) ?
C21 C24 . 1.469(3) ?
C22 C22 3_666 1.422(5) ?
C22 C23 3_666 1.461(3) ?
C24 C29 . 1.396(4) ?
C24 C25 . 1.401(4) ?
C25 C26 . 1.393(4) ?
C25 H25 . 0.950000 ?
C26 C27 . 1.381(5) ?
C26 H26 . 0.950000 ?
C27 C28 . 1.383(4) ?
C27 H27 . 0.950000 ?
C28 C29 . 1.387(4) ?
C28 H28 . 0.950000 ?
C29 H29 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 118.3(2) ?
C7 O2 C9 . . 117.3(2) ?
C13 O3 C12 . . 117.82(19) ?
C17 O4 C19 . . 118.6(2) ?
C21 N1 C23 . . 111.88(18) ?
C21 N1 C18 . . 127.55(19) ?
C23 N1 C18 . . 120.53(19) ?
C2 C1 C20 . 3_666 114.1(2) ?
C2 C1 H1A . . 108.700000 ?
C20 C1 H1A 3_666 . 108.700000 ?
C2 C1 H1B . . 108.700000 ?
C20 C1 H1B 3_666 . 108.700000 ?
H1A C1 H1B . . 107.600000 ?
O1 C2 C1 . . 113.1(2) ?
O1 C2 H2A . . 109.000000 ?
C1 C2 H2A . . 109.000000 ?
O1 C2 H2B . . 109.000000 ?
C1 C2 H2B . . 109.000000 ?
H2A C2 H2B . . 107.800000 ?
O1 C3 C4 . . 114.6(2) ?
O1 C3 C8 . . 124.2(3) ?
C4 C3 C8 . . 121.2(3) ?
C3 C4 C5 . . 117.6(3) ?
C3 C4 H4 . . 121.200000 ?
C5 C4 H4 . . 121.200000 ?
C4 C5 C6 . . 123.4(2) ?
C4 C5 Br1 . . 118.1(2) ?
C6 C5 Br1 . . 118.4(2) ?
C7 C6 C5 . . 117.7(2) ?
C7 C6 H6 . . 121.200000 ?
C5 C6 H6 . . 121.200000 ?
O2 C7 C6 . . 115.5(2) ?
O2 C7 C8 . . 123.7(2) ?
C6 C7 C8 . . 120.8(2) ?
C7 C8 C3 . . 119.2(3) ?
C7 C8 H8 . . 120.400000 ?
C3 C8 H8 . . 120.400000 ?
O2 C9 C10 . . 108.8(2) ?
O2 C9 H9A . . 109.900000 ?
C10 C9 H9A . . 109.900000 ?
O2 C9 H9B . . 109.900000 ?
C10 C9 H9B . . 109.900000 ?
H9A C9 H9B . . 108.300000 ?
C9 C10 C11 . . 113.9(2) ?
C9 C10 H10A . . 108.800000 ?
C11 C10 H10A . . 108.800000 ?
C9 C10 H10B . . 108.800000 ?
C11 C10 H10B . . 108.800000 ?
H10A C10 H10B . . 107.700000 ?
C12 C11 C10 . . 112.2(2) ?
C12 C11 H11A . . 109.200000 ?
C10 C11 H11A . . 109.200000 ?
C12 C11 H11B . . 109.200000 ?
C10 C11 H11B . . 109.200000 ?
H11A C11 H11B . . 107.900000 ?
O3 C12 C11 . . 106.3(2) ?
O3 C12 H12A . . 110.500000 ?
C11 C12 H12A . . 110.500000 ?
O3 C12 H12B . . 110.500000 ?
C11 C12 H12B . . 110.500000 ?
H12A C12 H12B . . 108.700000 ?
O3 C13 C14 . . 124.4(2) ?
O3 C13 C18 . . 115.9(2) ?
C14 C13 C18 . . 119.7(2) ?
C15 C14 C13 . . 118.9(2) ?
C15 C14 H14 . . 120.500000 ?
C13 C14 H14 . . 120.500000 ?
C16 C15 C14 . . 122.5(2) ?
C16 C15 H15 . . 118.700000 ?
C14 C15 H15 . . 118.700000 ?
C15 C16 C17 . . 118.8(2) ?
C15 C16 H16 . . 120.600000 ?
C17 C16 H16 . . 120.600000 ?
O4 C17 C16 . . 124.8(2) ?
O4 C17 C18 . . 115.3(2) ?
C16 C17 C18 . . 119.8(2) ?
C13 C18 C17 . . 120.1(2) ?
C13 C18 N1 . . 119.4(2) ?
C17 C18 N1 . . 120.5(2) ?
O4 C19 C20 . . 112.3(2) ?
O4 C19 H19A . . 109.100000 ?
C20 C19 H19A . . 109.100000 ?
O4 C19 H19B . . 109.100000 ?
C20 C19 H19B . . 109.100000 ?
H19A C19 H19B . . 107.900000 ?
C19 C20 C1 . 3_666 110.9(2) ?
C19 C20 H20A . . 109.500000 ?
C1 C20 H20A 3_666 . 109.500000 ?
C19 C20 H20B . . 109.500000 ?
C1 C20 H20B 3_666 . 109.500000 ?
H20A C20 H20B . . 108.000000 ?
C22 C21 N1 . . 107.00(19) ?
C22 C21 C24 . . 127.8(2) ?
N1 C21 C24 . . 125.2(2) ?
C21 C22 C22 . 3_666 109.8(3) ?
C21 C22 C23 . 3_666 142.3(2) ?
C22 C22 C23 3_666 3_666 107.9(2) ?
O5 C23 N1 . . 123.0(2) ?
O5 C23 C22 . 3_666 133.5(2) ?
N1 C23 C22 . 3_666 103.46(19) ?
C29 C24 C25 . . 118.8(2) ?
C29 C24 C21 . . 117.8(2) ?
C25 C24 C21 . . 123.4(2) ?
C26 C25 C24 . . 119.9(3) ?
C26 C25 H25 . . 120.100000 ?
C24 C25 H25 . . 120.100000 ?
C27 C26 C25 . . 120.5(3) ?
C27 C26 H26 . . 119.800000 ?
C25 C26 H26 . . 119.800000 ?
C26 C27 C28 . . 120.1(2) ?
C26 C27 H27 . . 119.900000 ?
C28 C27 H27 . . 119.900000 ?
C27 C28 C29 . . 120.0(3) ?
C27 C28 H28 . . 120.000000 ?
C29 C28 H28 . . 120.000000 ?
C28 C29 C24 . . 120.8(2) ?
C28 C29 H29 . . 119.600000 ?
C24 C29 H29 . . 119.600000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C1 . . . . -71.6(3) ?
C20 C1 C2 O1 3_666 . . . -69.6(3) ?
C2 O1 C3 C4 . . . . 174.7(2) ?
C2 O1 C3 C8 . . . . -4.9(4) ?
O1 C3 C4 C5 . . . . -179.3(2) ?
C8 C3 C4 C5 . . . . 0.3(4) ?
C3 C4 C5 C6 . . . . 0.3(4) ?
C3 C4 C5 Br1 . . . . 177.68(19) ?
C4 C5 C6 C7 . . . . 0.9(4) ?
Br1 C5 C6 C7 . . . . -176.47(18) ?
C9 O2 C7 C6 . . . . -173.2(2) ?
C9 O2 C7 C8 . . . . 6.6(3) ?
C5 C6 C7 O2 . . . . 177.2(2) ?
C5 C6 C7 C8 . . . . -2.7(4) ?
O2 C7 C8 C3 . . . . -176.6(2) ?
C6 C7 C8 C3 . . . . 3.3(4) ?
O1 C3 C8 C7 . . . . 177.5(2) ?
C4 C3 C8 C7 . . . . -2.1(4) ?
C7 O2 C9 C10 . . . . 169.4(2) ?
O2 C9 C10 C11 . . . . -61.0(3) ?
C9 C10 C11 C12 . . . . -157.1(2) ?
C13 O3 C12 C11 . . . . -160.1(2) ?
C10 C11 C12 O3 . . . . 75.5(3) ?
C12 O3 C13 C14 . . . . -8.7(3) ?
C12 O3 C13 C18 . . . . 171.2(2) ?
O3 C13 C14 C15 . . . . 176.8(2) ?
C18 C13 C14 C15 . . . . -3.1(4) ?
C13 C14 C15 C16 . . . . 0.8(4) ?
C14 C15 C16 C17 . . . . 0.6(4) ?
C19 O4 C17 C16 . . . . 3.1(4) ?
C19 O4 C17 C18 . . . . -176.5(2) ?
C15 C16 C17 O4 . . . . -179.3(2) ?
C15 C16 C17 C18 . . . . 0.3(4) ?
O3 C13 C18 C17 . . . . -175.8(2) ?
C14 C13 C18 C17 . . . . 4.1(4) ?
O3 C13 C18 N1 . . . . 2.4(3) ?
C14 C13 C18 N1 . . . . -177.7(2) ?
O4 C17 C18 C13 . . . . 177.0(2) ?
C16 C17 C18 C13 . . . . -2.6(4) ?
O4 C17 C18 N1 . . . . -1.2(3) ?
C16 C17 C18 N1 . . . . 179.2(2) ?
C21 N1 C18 C13 . . . . 109.7(3) ?
C23 N1 C18 C13 . . . . -72.8(3) ?
C21 N1 C18 C17 . . . . -72.0(3) ?
C23 N1 C18 C17 . . . . 105.4(3) ?
C17 O4 C19 C20 . . . . -86.9(3) ?
O4 C19 C20 C1 . . . 3_666 -48.4(3) ?
C23 N1 C21 C22 . . . . 0.3(3) ?
C18 N1 C21 C22 . . . . 177.9(2) ?
C23 N1 C21 C24 . . . . -179.5(2) ?
C18 N1 C21 C24 . . . . -1.9(4) ?
N1 C21 C22 C22 . . . 3_666 0.5(3) ?
C24 C21 C22 C22 . . . 3_666 -179.8(2) ?
N1 C21 C22 C23 . . . 3_666 178.9(3) ?
C24 C21 C22 C23 . . . 3_666 -1.4(5) ?
C21 N1 C23 O5 . . . . 179.1(2) ?
C18 N1 C23 O5 . . . . 1.3(3) ?
C21 N1 C23 C22 . . . 3_666 -0.9(2) ?
C18 N1 C23 C22 . . . 3_666 -178.6(2) ?
C22 C21 C24 C29 . . . . -23.9(4) ?
N1 C21 C24 C29 . . . . 155.8(2) ?
C22 C21 C24 C25 . . . . 153.7(2) ?
N1 C21 C24 C25 . . . . -26.6(3) ?
C29 C24 C25 C26 . . . . -0.5(4) ?
C21 C24 C25 C26 . . . . -178.1(2) ?
C24 C25 C26 C27 . . . . 0.1(4) ?
C25 C26 C27 C28 . . . . 0.5(4) ?
C26 C27 C28 C29 . . . . -0.6(4) ?
C27 C28 C29 C24 . . . . 0.2(4) ?
C25 C24 C29 C28 . . . . 0.4(4) ?
C21 C24 C29 C28 . . . . 178.1(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H2B Br1 4_576 0.99 3.12 3.718(3) 120.0 ?
C4 H4 O1 3_776 0.95 2.57 3.497(3) 165.4 ?
C11 H11B Br1 2_745 0.99 2.85 3.784(3) 156.9 ?
C16 H16 O5 3_656 0.95 2.48 3.304(3) 144.6 ?




