# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_20210120c
_database_code_depnum_ccdc_archive 'CCDC 2110807'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Wu'
;Shanghai University
China
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-03-24 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Br N3 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         618.43
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   9.4017(3)
_cell_length_b                   18.1121(5)
_cell_length_c                   18.3977(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3132.84(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9893
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      66.66
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264

_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.6130
_exptl_absorpt_correction_T_max  0.7528

_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       'Bruker APEX-II CCD'
_diffrn_measurement_device_type  'Bruker D8 VENTURE DUO PHOTON III'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            22259
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_full        66.67
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             5261
_reflns_number_gt                5123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_max     0.898
_reflns_Friedel_fraction_full    0.898

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1578
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_number_reflns         5261
_refine_ls_number_parameters     372
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+0.8529P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.712
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0024(3)
_refine_ls_abs_structure_details 
;

Flack x determined using 2208 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(6)

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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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 0.28479(10) -0.00059(3) 0.26786(6) 0.0728(3) Uani d . . . 1 . .
O O1 0.0944(3) 0.37705(18) 0.38328(19) 0.0347(7) Uani d . . . 1 . .
O O2 0.2736(6) 0.1723(3) 0.4746(3) 0.0629(13) Uani d . . . 1 . .
O O3 0.0746(5) 0.2020(2) 0.5268(2) 0.0535(10) Uani d . . . 1 . .
O O4 -0.0673(3) 0.5292(2) 0.4927(2) 0.0408(8) Uani d . . . 1 . .
O O5 0.1379(3) 0.58359(17) 0.46001(18) 0.0296(7) Uani d . . . 1 . .
O O6 -0.1141(5) 0.4021(3) 0.6366(3) 0.0651(14) Uani d . . . 1 . .
O O7 0.0395(4) 0.4957(2) 0.6498(2) 0.0428(10) Uani d . . . 1 . .
N N1 0.1765(4) 0.3401(2) 0.3298(2) 0.0346(9) Uani d . . . 1 . .
N N2 0.1652(5) 0.2105(2) 0.4799(2) 0.0397(9) Uani d . . . 1 . .
N N3 0.1445(3) 0.4748(2) 0.5159(2) 0.0254(7) Uani d . . . 1 . .
H H3 0.23724 0.47752 0.510176 0.03 Uiso calc U . R 1 . .
C C1 0.3346(6) 0.1012(3) 0.2682(3) 0.0429(11) Uani d . . . 1 . .
C C2 0.4422(6) 0.1260(3) 0.2238(4) 0.0472(13) Uani d . . . 1 . .
H H2 0.493987 0.092719 0.193927 0.057 Uiso calc U . R 1 . .
C C3 0.4728(5) 0.2004(4) 0.2236(3) 0.0478(13) Uani d . . . 1 . .
H H3A 0.545445 0.218603 0.192491 0.057 Uiso calc U . R 1 . .
C C4 0.3994(4) 0.2493(3) 0.2682(3) 0.0366(10) Uani d . . . 1 . .
H H4 0.422278 0.300357 0.2678 0.044 Uiso calc U . R 1 . .
C C5 0.2920(5) 0.2229(3) 0.3133(3) 0.0321(10) Uani d . . . 1 . .
C C6 0.2588(6) 0.1483(3) 0.3135(3) 0.0359(10) Uani d . . . 1 . .
H H6 0.185501 0.129696 0.343985 0.043 Uiso calc U . R 1 . .
C C7 0.2098(4) 0.2750(3) 0.3579(3) 0.0297(9) Uani d . . . 1 . .
C C8 0.1479(5) 0.2690(2) 0.4283(3) 0.0293(9) Uani d . . . 1 . .
C C9 0.0768(4) 0.3330(3) 0.4409(3) 0.0309(9) Uani d . . . 1 . .
C C10 -0.0094(4) 0.3632(3) 0.5023(3) 0.0328(10) Uani d . . . 1 . .
H H10A -0.050691 0.321979 0.530575 0.039 Uiso calc U . R 1 . .
H H10B -0.08863 0.393198 0.482678 0.039 Uiso calc U . R 1 . .
C C11 0.0842(4) 0.4121(2) 0.5533(2) 0.0274(9) Uani d . . . 1 . .
C C12 0.2018(4) 0.3671(3) 0.5834(3) 0.0294(9) Uani d . . . 1 . .
C C13 0.2978(5) 0.3292(3) 0.6027(3) 0.0311(10) Uani d . . . 1 . .
C C14 0.4145(5) 0.2809(2) 0.6203(2) 0.0302(9) Uani d . . . 1 . .
C C15 0.3889(5) 0.2070(3) 0.6373(3) 0.0385(11) Uani d . . . 1 . .
H H15 0.294192 0.189124 0.640909 0.046 Uiso calc U . R 1 . .
C C16 0.5019(6) 0.1601(3) 0.6488(3) 0.0437(12) Uani d . . . 1 . .
H H16 0.483646 0.110046 0.660938 0.052 Uiso calc U . R 1 . .
C C17 0.6400(6) 0.1836(3) 0.6432(3) 0.0468(13) Uani d . . . 1 . .
H H17 0.716305 0.150094 0.650745 0.056 Uiso calc U . R 1 . .
C C18 0.6675(6) 0.2576(3) 0.6264(3) 0.0446(12) Uani d . . . 1 . .
H H18 0.762814 0.274394 0.621896 0.053 Uiso calc U . R 1 . .
C C19 0.5553(5) 0.3064(3) 0.6162(3) 0.0363(11) Uani d . . . 1 . .
H H19 0.573851 0.357 0.606358 0.044 Uiso calc U . R 1 . .
C C20 0.0620(4) 0.5288(3) 0.4900(3) 0.0269(9) Uani d . . . 1 . .
C C21 0.0543(5) 0.6444(3) 0.4307(3) 0.0361(11) Uani d . . . 1 . .
H H21A -0.00403 0.666849 0.469669 0.043 Uiso calc U . R 1 . .
H H21B -0.010213 0.62607 0.392227 0.043 Uiso calc U . R 1 . .
C C22 0.1530(5) 0.6996(3) 0.4005(3) 0.0349(10) Uani d . . . 1 . .
C C23 0.2520(6) 0.6816(3) 0.3471(3) 0.0426(11) Uani d . . . 1 . .
H H23 0.258939 0.631897 0.331038 0.051 Uiso calc U . R 1 . .
C C24 0.3403(6) 0.7342(4) 0.3167(4) 0.0524(15) Uani d . . . 1 . .
H H24 0.406936 0.720602 0.28027 0.063 Uiso calc U . R 1 . .
C C25 0.3315(7) 0.8065(4) 0.3395(4) 0.0620(17) Uani d . . . 1 . .
H H25 0.392904 0.842685 0.319227 0.074 Uiso calc U . R 1 . .
C C26 0.2326(10) 0.8263(4) 0.3921(6) 0.075(2) Uani d . . . 1 . .
H H26 0.225435 0.87643 0.406944 0.09 Uiso calc U . R 1 . .
C C27 0.1448(8) 0.7740(4) 0.4230(4) 0.0558(14) Uani d . . . 1 . .
H H27 0.078626 0.788098 0.459541 0.067 Uiso calc U . R 1 . .
C C28 -0.0117(5) 0.4364(3) 0.6182(3) 0.0337(10) Uani d . . . 1 . .
C C29 -0.0342(8) 0.5202(4) 0.7153(4) 0.0569(16) Uani d . . . 1 . .
H H29A -0.016344 0.573559 0.72281 0.068 Uiso calc U . R 1 . .
H H29B -0.137892 0.51321 0.708963 0.068 Uiso calc U . R 1 . .
C C30 0.0123(13) 0.4803(6) 0.7776(5) 0.088(3) Uani d . . . 1 . .
H H30A 0.00683 0.427177 0.767732 0.132 Uiso calc U . R 1 . .
H H30B -0.048856 0.492366 0.819093 0.132 Uiso calc U . R 1 . .
H H30C 0.110751 0.493773 0.788893 0.132 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 C1 . 1.902(5) ?
O1 C9 . 1.337(6) ?
O1 N1 . 1.418(5) ?
O2 N2 . 1.235(6) ?
O3 N2 . 1.223(6) ?
O4 C20 . 1.217(5) ?
O5 C20 . 1.341(6) ?
O5 C21 . 1.456(5) ?
O6 C28 . 1.194(6) ?
O7 C28 . 1.314(6) ?
O7 C29 . 1.459(7) ?
N1 C7 . 1.325(7) ?
N2 C8 . 1.431(6) ?
N3 C20 . 1.336(6) ?
N3 C11 . 1.443(6) ?
N3 H3 . 0.88 ?
C1 C2 . 1.377(9) ?
C1 C6 . 1.388(7) ?
C2 C3 . 1.377(9) ?
C2 H2 . 0.95 ?
C3 C4 . 1.391(8) ?
C3 H3A . 0.95 ?
C4 C5 . 1.392(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.387(7) ?
C5 C7 . 1.470(7) ?
C6 H6 . 0.95 ?
C7 C8 . 1.423(7) ?
C8 C9 . 1.359(7) ?
C9 C10 . 1.494(6) ?
C10 C11 . 1.561(6) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C12 . 1.481(6) ?
C11 C28 . 1.560(6) ?
C12 C13 . 1.188(7) ?
C13 C14 . 1.440(7) ?
C14 C15 . 1.396(7) ?
C14 C19 . 1.404(6) ?
C15 C16 . 1.376(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.371(8) ?
C16 H16 . 0.95 ?
C17 C18 . 1.398(8) ?
C17 H17 . 0.95 ?
C18 C19 . 1.389(7) ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C21 C22 . 1.473(7) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.392(8) ?
C22 C27 . 1.413(8) ?
C23 C24 . 1.382(9) ?
C23 H23 . 0.95 ?
C24 C25 . 1.376(10) ?
C24 H24 . 0.95 ?
C25 C26 . 1.390(13) ?
C25 H25 . 0.95 ?
C26 C27 . 1.380(11) ?
C26 H26 . 0.95 ?
C27 H27 . 0.95 ?
C29 C30 . 1.424(12) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?

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
C9 O1 N1 . . 109.6(3) ?
C20 O5 C21 . . 115.1(3) ?
C28 O7 C29 . . 116.1(4) ?
C7 N1 O1 . . 106.1(4) ?
O3 N2 O2 . . 124.0(5) ?
O3 N2 C8 . . 118.8(4) ?
O2 N2 C8 . . 117.2(4) ?
C20 N3 C11 . . 121.2(3) ?
C20 N3 H3 . . 119.4 ?
C11 N3 H3 . . 119.4 ?
C2 C1 C6 . . 122.2(5) ?
C2 C1 Br1 . . 119.7(4) ?
C6 C1 Br1 . . 118.1(4) ?
C1 C2 C3 . . 118.3(5) ?
C1 C2 H2 . . 120.8 ?
C3 C2 H2 . . 120.8 ?
C2 C3 C4 . . 121.2(5) ?
C2 C3 H3A . . 119.4 ?
C4 C3 H3A . . 119.4 ?
C3 C4 C5 . . 119.6(5) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 119.9(5) ?
C6 C5 C7 . . 120.4(4) ?
C4 C5 C7 . . 119.6(4) ?
C5 C6 C1 . . 118.8(5) ?
C5 C6 H6 . . 120.6 ?
C1 C6 H6 . . 120.6 ?
N1 C7 C8 . . 109.1(4) ?
N1 C7 C5 . . 118.5(4) ?
C8 C7 C5 . . 132.3(4) ?
C9 C8 C7 . . 106.9(4) ?
C9 C8 N2 . . 125.0(4) ?
C7 C8 N2 . . 127.8(4) ?
O1 C9 C8 . . 108.2(4) ?
O1 C9 C10 . . 116.6(4) ?
C8 C9 C10 . . 135.2(5) ?
C9 C10 C11 . . 110.9(3) ?
C9 C10 H10A . . 109.5 ?
C11 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
C11 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
N3 C11 C12 . . 108.6(3) ?
N3 C11 C28 . . 111.7(4) ?
C12 C11 C28 . . 107.5(4) ?
N3 C11 C10 . . 112.4(4) ?
C12 C11 C10 . . 109.5(4) ?
C28 C11 C10 . . 107.1(3) ?
C13 C12 C11 . . 175.3(5) ?
C12 C13 C14 . . 175.5(5) ?
C15 C14 C19 . . 119.3(4) ?
C15 C14 C13 . . 120.1(4) ?
C19 C14 C13 . . 120.4(4) ?
C16 C15 C14 . . 119.5(5) ?
C16 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C17 C16 C15 . . 121.9(5) ?
C17 C16 H16 . . 119.0 ?
C15 C16 H16 . . 119.0 ?
C16 C17 C18 . . 119.3(5) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
C19 C18 C17 . . 120.0(5) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C14 . . 119.9(5) ?
C18 C19 H19 . . 120.0 ?
C14 C19 H19 . . 120.0 ?
O4 C20 N3 . . 124.7(4) ?
O4 C20 O5 . . 122.9(4) ?
N3 C20 O5 . . 112.3(3) ?
O5 C21 C22 . . 108.3(3) ?
O5 C21 H21A . . 110.0 ?
C22 C21 H21A . . 110.0 ?
O5 C21 H21B . . 110.0 ?
C22 C21 H21B . . 110.0 ?
H21A C21 H21B . . 108.4 ?
C23 C22 C27 . . 117.8(5) ?
C23 C22 C21 . . 121.9(5) ?
C27 C22 C21 . . 120.2(5) ?
C24 C23 C22 . . 121.7(6) ?
C24 C23 H23 . . 119.1 ?
C22 C23 H23 . . 119.1 ?
C25 C24 C23 . . 119.7(6) ?
C25 C24 H24 . . 120.1 ?
C23 C24 H24 . . 120.1 ?
C24 C25 C26 . . 119.9(6) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C27 C26 C25 . . 120.7(7) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C22 . . 120.1(7) ?
C26 C27 H27 . . 119.9 ?
C22 C27 H27 . . 119.9 ?
O6 C28 O7 . . 126.6(5) ?
O6 C28 C11 . . 122.4(4) ?
O7 C28 C11 . . 111.0(4) ?
C30 C29 O7 . . 111.4(6) ?
C30 C29 H29A . . 109.4 ?
O7 C29 H29A . . 109.4 ?
C30 C29 H29B . . 109.4 ?
O7 C29 H29B . . 109.4 ?
H29A C29 H29B . . 108.0 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9 O1 N1 C7 . . . . -1.7(5) ?
C6 C1 C2 C3 . . . . -1.3(9) ?
Br1 C1 C2 C3 . . . . 178.0(5) ?
C1 C2 C3 C4 . . . . 1.3(9) ?
C2 C3 C4 C5 . . . . -0.6(8) ?
C3 C4 C5 C6 . . . . -0.2(7) ?
C3 C4 C5 C7 . . . . -177.1(5) ?
C4 C5 C6 C1 . . . . 0.2(7) ?
C7 C5 C6 C1 . . . . 177.1(5) ?
C2 C1 C6 C5 . . . . 0.5(8) ?
Br1 C1 C6 C5 . . . . -178.8(4) ?
O1 N1 C7 C8 . . . . 1.0(5) ?
O1 N1 C7 C5 . . . . 178.1(4) ?
C6 C5 C7 N1 . . . . -139.1(5) ?
C4 C5 C7 N1 . . . . 37.8(6) ?
C6 C5 C7 C8 . . . . 37.1(7) ?
C4 C5 C7 C8 . . . . -146.0(5) ?
N1 C7 C8 C9 . . . . 0.0(5) ?
C5 C7 C8 C9 . . . . -176.5(4) ?
N1 C7 C8 N2 . . . . -175.0(4) ?
C5 C7 C8 N2 . . . . 8.5(8) ?
O3 N2 C8 C9 . . . . 28.1(7) ?
O2 N2 C8 C9 . . . . -150.7(5) ?
O3 N2 C8 C7 . . . . -157.8(5) ?
O2 N2 C8 C7 . . . . 23.4(7) ?
N1 O1 C9 C8 . . . . 1.7(5) ?
N1 O1 C9 C10 . . . . -179.3(3) ?
C7 C8 C9 O1 . . . . -1.0(5) ?
N2 C8 C9 O1 . . . . 174.1(4) ?
C7 C8 C9 C10 . . . . -179.8(5) ?
N2 C8 C9 C10 . . . . -4.7(8) ?
O1 C9 C10 C11 . . . . -83.8(5) ?
C8 C9 C10 C11 . . . . 94.9(6) ?
C20 N3 C11 C12 . . . . -173.0(4) ?
C20 N3 C11 C28 . . . . -54.7(5) ?
C20 N3 C11 C10 . . . . 65.7(5) ?
C9 C10 C11 N3 . . . . 60.9(5) ?
C9 C10 C11 C12 . . . . -59.8(5) ?
C9 C10 C11 C28 . . . . -176.1(4) ?
C19 C14 C15 C16 . . . . -0.8(8) ?
C13 C14 C15 C16 . . . . 175.2(5) ?
C14 C15 C16 C17 . . . . -0.8(9) ?
C15 C16 C17 C18 . . . . 0.9(10) ?
C16 C17 C18 C19 . . . . 0.6(9) ?
C17 C18 C19 C14 . . . . -2.2(9) ?
C15 C14 C19 C18 . . . . 2.3(8) ?
C13 C14 C19 C18 . . . . -173.7(5) ?
C11 N3 C20 O4 . . . . -2.7(7) ?
C11 N3 C20 O5 . . . . 177.2(4) ?
C21 O5 C20 O4 . . . . 0.0(6) ?
C21 O5 C20 N3 . . . . -179.9(4) ?
C20 O5 C21 C22 . . . . 179.7(4) ?
O5 C21 C22 C23 . . . . 56.8(6) ?
O5 C21 C22 C27 . . . . -126.2(5) ?
C27 C22 C23 C24 . . . . 0.2(8) ?
C21 C22 C23 C24 . . . . 177.3(5) ?
C22 C23 C24 C25 . . . . 0.1(9) ?
C23 C24 C25 C26 . . . . -0.8(10) ?
C24 C25 C26 C27 . . . . 1.3(12) ?
C25 C26 C27 C22 . . . . -1.0(12) ?
C23 C22 C27 C26 . . . . 0.3(9) ?
C21 C22 C27 C26 . . . . -176.9(6) ?
C29 O7 C28 O6 . . . . 2.3(9) ?
C29 O7 C28 C11 . . . . -174.9(5) ?
N3 C11 C28 O6 . . . . 147.5(6) ?
C12 C11 C28 O6 . . . . -93.5(6) ?
C10 C11 C28 O6 . . . . 24.1(7) ?
N3 C11 C28 O7 . . . . -35.2(6) ?
C12 C11 C28 O7 . . . . 83.8(5) ?
C10 C11 C28 O7 . . . . -158.6(4) ?
C28 O7 C29 C30 . . . . 82.6(9) ?

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
N3 H3 O4 3_565 0.88 1.87 2.745(4) 172.4 ?
C10 H10A O3 . 0.99 2.47 3.058(7) 117.5 ?
C10 H10B O4 . 0.99 2.48 3.060(6) 117.2 ?
C10 H10B O5 3_465 0.99 2.64 3.540(5) 151.5 ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.033 0.000 0.006 216 50 ' '
2 -0.036 0.000 0.506 216 50 ' '
_platon_squeeze_details          
;
;
