# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_SC154_szp_11_5_block
_database_code_depnum_ccdc_archive 'CCDC 1952002'
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H20.50 N3 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         446.93

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4202(6)
_cell_length_b                   7.8510(4)
_cell_length_c                   24.3664(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.614(3)
_cell_angle_gamma                90
_cell_volume                     2349.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5483
_cell_measurement_theta_min      3.6693
_cell_measurement_theta_max      66.8188
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             934

_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.93

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            18643
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_max         66.89
_diffrn_reflns_theta_full        66.89
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             4180
_reflns_number_gt                3198
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2350
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.075
_refine_ls_number_reflns         4180
_refine_ls_number_parameters     328
_refine_ls_number_restraints     82
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1505P)²+0.4371P] 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         0.954
_refine_diff_density_min         -0.205
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0132(14)

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_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
O O1_2 0.9360(7) -0.4189(12) 0.4565(4) 0.154(3) Uani d U P D 0.5 A -1
O O2_2 1.0280(8) -0.4153(17) 0.3876(5) 0.184(4) Uani d U P D 0.5 A -1
C C1_2 0.8549(13) -0.302(2) 0.3720(6) 0.178(5) Uani d U P D 0.5 A -1
H H1A_2 0.79705 -0.285894 0.393553 0.267 Uiso calc U P R 0.5 A -1
H H1B_2 0.877063 -0.19348 0.359331 0.267 Uiso calc U P R 0.5 A -1
H H1C_2 0.829885 -0.372964 0.340577 0.267 Uiso calc U P R 0.5 A -1
C C2_2 0.9473(9) -0.3835(16) 0.4062(5) 0.149(4) Uani d U P D 0.5 A -1
C C3_2 1.0168(14) -0.496(3) 0.4867(6) 0.164(5) Uani d U P D 0.5 A -1
H H3_2 1.080828 -0.529259 0.474367 0.196 Uiso calc U P R 0.5 A -1
C C4_2 0.991(2) -0.522(3) 0.5455(6) 0.187(6) Uani d U P D 0.5 A -1
H H4A_2 1.050904 -0.578687 0.567522 0.28 Uiso calc U P R 0.5 A -1
H H4B_2 0.979123 -0.413567 0.56176 0.28 Uiso calc U P R 0.5 A -1
H H4C_2 0.926524 -0.590469 0.544044 0.28 Uiso calc U P R 0.5 A -1
O O1 0.60933(17) 0.1409(2) 0.48214(8) 0.0596(6) Uani d . . . 1 . .
C C1 0.8301(3) 0.0845(6) 0.47849(17) 0.0816(10) Uani d . . . 1 . .
N N1 0.8674(4) 0.1129(7) 0.43946(18) 0.1158(14) Uani d . . . 1 . .
C C2 0.7844(3) 0.0480(4) 0.52772(14) 0.0618(8) Uani d . . . 1 . .
O O2 0.54758(18) 0.1172(3) 0.31925(11) 0.0682(6) Uani d . . . 1 . .
N N2 0.6712(2) 0.4120(3) 0.50561(10) 0.0574(6) Uani d . . . 1 . .
O O3 0.48758(16) 0.6101(2) 0.36869(8) 0.0540(5) Uani d . . . 1 . .
N N3 0.6071(2) 0.6441(3) 0.44607(11) 0.0571(6) Uani d . . . 1 . .
C C3 0.8480(3) -0.0194(5) 0.57435(16) 0.0734(9) Uani d . . . 1 . .
H H3 0.921503 -0.041403 0.574005 0.088 Uiso calc U . R 1 . .
C C4 0.8021(3) -0.0533(5) 0.62090(16) 0.0752(10) Uani d . . . 1 . .
H H4 0.844727 -0.097652 0.65226 0.09 Uiso calc U . R 1 . .
O O4 0.69179(18) 0.5148(3) 0.24694(13) 0.0824(8) Uani d . . . 1 . .
C C5 0.6942(3) -0.0225(4) 0.62161(14) 0.0696(9) Uani d . . . 1 . .
H H5 0.663598 -0.047959 0.653199 0.084 Uiso calc U . R 1 . .
O O5 0.53105(16) 0.6455(3) 0.23294(10) 0.0669(6) Uani d . . . 1 . .
C C6 0.6302(3) 0.0462(4) 0.57572(13) 0.0594(7) Uani d . . . 1 . .
H H6 0.556796 0.068069 0.576415 0.071 Uiso calc U . R 1 . .
C C7 0.6756(2) 0.0819(3) 0.52933(12) 0.0523(6) Uani d . . . 1 . .
C C8 0.6083(2) 0.3107(3) 0.47152(11) 0.0476(6) Uani d . . . 1 . .
C C9 0.5408(2) 0.3636(3) 0.42493(11) 0.0490(6) Uani d . . . 1 . .
H H9 0.495491 0.289273 0.402482 0.059 Uiso calc U . R 1 . .
C C00T 0.6181(3) -0.0208(4) 0.33960(18) 0.0782(10) Uani d . . . 1 . .
H H00A 0.581742 -0.127087 0.330224 0.117 Uiso calc U . R 1 . .
H H00B 0.636353 -0.012029 0.379198 0.117 Uiso calc U . R 1 . .
H H00C 0.683416 -0.015659 0.322997 0.117 Uiso calc U . R 1 . .
C C10 0.5453(2) 0.5351(3) 0.41390(11) 0.0466(6) Uani d . . . 1 . .
C C11 0.6657(3) 0.5760(4) 0.49056(13) 0.0645(8) Uani d . . . 1 . .
H H11 0.708015 0.65123 0.514149 0.077 Uiso calc U . R 1 . .
C C12 0.4050(2) 0.5178(3) 0.33683(11) 0.0469(6) Uani d . . . 1 . .
C C13 0.3010(2) 0.5371(4) 0.34911(13) 0.0562(7) Uani d . . . 1 . .
H H13 0.288241 0.602965 0.379209 0.067 Uiso calc U . R 1 . .
C C14 0.2154(2) 0.4565(4) 0.31573(14) 0.0630(8) Uani d . . . 1 . .
H H14 0.144694 0.467973 0.323432 0.076 Uiso calc U . R 1 . .
C C15 0.2355(2) 0.3596(4) 0.27125(14) 0.0632(8) Uani d . . . 1 . .
H H15 0.178186 0.307024 0.248577 0.076 Uiso calc U . R 1 . .
C C16 0.3404(2) 0.3405(4) 0.26032(13) 0.0581(7) Uani d . . . 1 . .
H H16 0.353014 0.273395 0.230467 0.07 Uiso calc U . R 1 . .
C C17 0.4276(2) 0.4188(3) 0.29274(11) 0.0489(6) Uani d . . . 1 . .
C C18 0.5409(2) 0.3921(3) 0.28194(12) 0.0522(7) Uani d . . . 1 . .
C C19 0.5935(2) 0.2457(4) 0.29507(13) 0.0599(7) Uani d . . . 1 . .
H H19 0.664024 0.232788 0.287168 0.072 Uiso calc U . R 1 . .
C C20 0.5976(2) 0.5182(4) 0.25310(13) 0.0560(7) Uani d . . . 1 . .
C C21 0.5781(3) 0.7710(5) 0.20044(19) 0.0876(12) Uani d . . . 1 . .
H H21A 0.52639 0.860645 0.190217 0.131 Uiso calc U . R 1 . .
H H21B 0.596689 0.718507 0.167536 0.131 Uiso calc U . R 1 . .
H H21C 0.642496 0.817461 0.221923 0.131 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
O1_2 C2_2 . 1.286(13) ?
O1_2 C3_2 . 1.299(15) ?
O2_2 C2_2 . 1.187(11) ?
C1_2 C2_2 . 1.461(9) ?
C1_2 H1A_2 . 0.96 ?
C1_2 H1B_2 . 0.96 ?
C1_2 H1C_2 . 0.96 ?
C3_2 C4_2 . 1.528(9) ?
C3_2 H3_2 . 0.93 ?
C4_2 H4A_2 . 0.96 ?
C4_2 H4B_2 . 0.96 ?
C4_2 H4C_2 . 0.96 ?
O1 C8 . 1.357(3) ?
O1 C7 . 1.389(3) ?
C1 N1 . 1.141(5) ?
C1 C2 . 1.431(5) ?
C2 C7 . 1.384(4) ?
C2 C3 . 1.388(5) ?
O2 C19 . 1.338(4) ?
O2 C00T . 1.434(4) ?
N2 C8 . 1.318(3) ?
N2 C11 . 1.338(4) ?
O3 C10 . 1.355(3) ?
O3 C12 . 1.393(3) ?
N3 C11 . 1.324(4) ?
N3 C10 . 1.325(3) ?
C3 C4 . 1.370(6) ?
C3 H3 . 0.93 ?
C4 C5 . 1.364(5) ?
C4 H4 . 0.93 ?
O4 C20 . 1.201(3) ?
C5 C6 . 1.381(5) ?
C5 H5 . 0.93 ?
O5 C20 . 1.343(4) ?
O5 C21 . 1.442(4) ?
C6 C7 . 1.366(4) ?
C6 H6 . 0.93 ?
C8 C9 . 1.371(4) ?
C9 C10 . 1.376(4) ?
C9 H9 . 0.93 ?
C00T H00A . 0.96 ?
C00T H00B . 0.96 ?
C00T H00C . 0.96 ?
C11 H11 . 0.93 ?
C12 C13 . 1.377(4) ?
C12 C17 . 1.389(4) ?
C13 C14 . 1.390(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.377(5) ?
C14 H14 . 0.93 ?
C15 C16 . 1.376(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.386(4) ?
C16 H16 . 0.93 ?
C17 C18 . 1.484(4) ?
C18 C19 . 1.337(4) ?
C18 C20 . 1.456(4) ?
C19 H19 . 0.93 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?

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
C2_2 O1_2 C3_2 . . 117.0(12) ?
C2_2 C1_2 H1A_2 . . 109.5 ?
C2_2 C1_2 H1B_2 . . 109.5 ?
H1A_2 C1_2 H1B_2 . . 109.5 ?
C2_2 C1_2 H1C_2 . . 109.5 ?
H1A_2 C1_2 H1C_2 . . 109.5 ?
H1B_2 C1_2 H1C_2 . . 109.5 ?
O2_2 C2_2 O1_2 . . 122.5(15) ?
O2_2 C2_2 C1_2 . . 120.7(14) ?
O1_2 C2_2 C1_2 . . 116.8(10) ?
O1_2 C3_2 C4_2 . . 109.9(10) ?
O1_2 C3_2 H3_2 . . 125.1 ?
C4_2 C3_2 H3_2 . . 125.1 ?
C3_2 C4_2 H4A_2 . . 109.5 ?
C3_2 C4_2 H4B_2 . . 109.5 ?
H4A_2 C4_2 H4B_2 . . 109.5 ?
C3_2 C4_2 H4C_2 . . 109.5 ?
H4A_2 C4_2 H4C_2 . . 109.5 ?
H4B_2 C4_2 H4C_2 . . 109.5 ?
C8 O1 C7 . . 118.2(2) ?
N1 C1 C2 . . 179.3(5) ?
C7 C2 C3 . . 119.3(3) ?
C7 C2 C1 . . 119.8(3) ?
C3 C2 C1 . . 120.9(3) ?
C19 O2 C00T . . 116.3(3) ?
C8 N2 C11 . . 114.0(2) ?
C10 O3 C12 . . 118.85(19) ?
C11 N3 C10 . . 115.0(2) ?
C4 C3 C2 . . 119.7(3) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C5 C4 C3 . . 120.5(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.4(3) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C20 O5 C21 . . 115.6(2) ?
C7 C6 C5 . . 119.4(3) ?
C7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C6 C7 C2 . . 120.7(3) ?
C6 C7 O1 . . 119.1(3) ?
C2 C7 O1 . . 120.0(3) ?
N2 C8 O1 . . 119.0(2) ?
N2 C8 C9 . . 124.7(2) ?
O1 C8 C9 . . 116.3(2) ?
C8 C9 C10 . . 114.9(2) ?
C8 C9 H9 . . 122.5 ?
C10 C9 H9 . . 122.5 ?
O2 C00T H00A . . 109.5 ?
O2 C00T H00B . . 109.5 ?
H00A C00T H00B . . 109.5 ?
O2 C00T H00C . . 109.5 ?
H00A C00T H00C . . 109.5 ?
H00B C00T H00C . . 109.5 ?
N3 C10 O3 . . 112.9(2) ?
N3 C10 C9 . . 123.5(2) ?
O3 C10 C9 . . 123.5(2) ?
N3 C11 N2 . . 127.7(3) ?
N3 C11 H11 . . 116.1 ?
N2 C11 H11 . . 116.1 ?
C13 C12 C17 . . 122.4(2) ?
C13 C12 O3 . . 117.2(2) ?
C17 C12 O3 . . 120.3(2) ?
C12 C13 C14 . . 118.8(3) ?
C12 C13 H13 . . 120.6 ?
C14 C13 H13 . . 120.6 ?
C15 C14 C13 . . 120.0(3) ?
C15 C14 H14 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C16 C15 C14 . . 120.1(3) ?
C16 C15 H15 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C15 C16 C17 . . 121.5(3) ?
C15 C16 H16 . . 119.2 ?
C17 C16 H16 . . 119.2 ?
C16 C17 C12 . . 117.2(2) ?
C16 C17 C18 . . 121.2(3) ?
C12 C17 C18 . . 121.6(2) ?
C19 C18 C20 . . 116.5(3) ?
C19 C18 C17 . . 121.4(3) ?
C20 C18 C17 . . 122.0(2) ?
C18 C19 O2 . . 121.9(3) ?
C18 C19 H19 . . 119.1 ?
O2 C19 H19 . . 119.1 ?
O4 C20 O5 . . 121.9(3) ?
O4 C20 C18 . . 126.5(3) ?
O5 C20 C18 . . 111.5(2) ?
O5 C21 H21A . . 109.5 ?
O5 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O5 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 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
C3_2 O1_2 C2_2 O2_2 . . . . -1.5(15) ?
C3_2 O1_2 C2_2 C1_2 . . . . 178.2(10) ?
C2_2 O1_2 C3_2 C4_2 . . . . 178.1(9) ?
C7 C2 C3 C4 . . . . 0.8(5) ?
C1 C2 C3 C4 . . . . -179.9(4) ?
C2 C3 C4 C5 . . . . 0.5(6) ?
C3 C4 C5 C6 . . . . -1.2(6) ?
C4 C5 C6 C7 . . . . 0.6(5) ?
C5 C6 C7 C2 . . . . 0.7(4) ?
C5 C6 C7 O1 . . . . 176.0(3) ?
C3 C2 C7 C6 . . . . -1.4(5) ?
C1 C2 C7 C6 . . . . 179.3(3) ?
C3 C2 C7 O1 . . . . -176.6(3) ?
C1 C2 C7 O1 . . . . 4.1(5) ?
C8 O1 C7 C6 . . . . 100.2(3) ?
C8 O1 C7 C2 . . . . -84.6(3) ?
C11 N2 C8 O1 . . . . 178.6(3) ?
C11 N2 C8 C9 . . . . -1.1(4) ?
C7 O1 C8 N2 . . . . 1.1(4) ?
C7 O1 C8 C9 . . . . -179.2(2) ?
N2 C8 C9 C10 . . . . 2.4(4) ?
O1 C8 C9 C10 . . . . -177.2(2) ?
C11 N3 C10 O3 . . . . -179.5(3) ?
C11 N3 C10 C9 . . . . -0.1(4) ?
C12 O3 C10 N3 . . . . -168.5(2) ?
C12 O3 C10 C9 . . . . 12.1(4) ?
C8 C9 C10 N3 . . . . -1.8(4) ?
C8 C9 C10 O3 . . . . 177.5(2) ?
C10 N3 C11 N2 . . . . 1.7(5) ?
C8 N2 C11 N3 . . . . -1.2(5) ?
C10 O3 C12 C13 . . . . 93.6(3) ?
C10 O3 C12 C17 . . . . -89.9(3) ?
C17 C12 C13 C14 . . . . -0.9(4) ?
O3 C12 C13 C14 . . . . 175.5(2) ?
C12 C13 C14 C15 . . . . -0.1(4) ?
C13 C14 C15 C16 . . . . 1.0(5) ?
C14 C15 C16 C17 . . . . -0.9(5) ?
C15 C16 C17 C12 . . . . -0.1(4) ?
C15 C16 C17 C18 . . . . 177.6(3) ?
C13 C12 C17 C16 . . . . 1.0(4) ?
O3 C12 C17 C16 . . . . -175.3(2) ?
C13 C12 C17 C18 . . . . -176.7(3) ?
O3 C12 C17 C18 . . . . 7.0(4) ?
C16 C17 C18 C19 . . . . -73.9(4) ?
C12 C17 C18 C19 . . . . 103.7(3) ?
C16 C17 C18 C20 . . . . 101.6(3) ?
C12 C17 C18 C20 . . . . -80.8(4) ?
C20 C18 C19 O2 . . . . -176.8(3) ?
C17 C18 C19 O2 . . . . -1.0(5) ?
C00T O2 C19 C18 . . . . -169.9(3) ?
C21 O5 C20 O4 . . . . 3.9(5) ?
C21 O5 C20 C18 . . . . -176.0(3) ?
C19 C18 C20 O4 . . . . -11.4(5) ?
C17 C18 C20 O4 . . . . 172.8(3) ?
C19 C18 C20 O5 . . . . 168.5(3) ?
C17 C18 C20 O5 . . . . -7.2(4) ?

####################################################################### 
# 
# 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_SC214_MJZ_5_16_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1952006'
loop_
_audit_author_name
_audit_author_address
'zhiping shi'
;East China University of Science and Technology
China
;
_audit_update_record             
;
2020-04-07 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22.79 H18.58 Cl1.58 N3 O5'
_chemical_formula_weight         470.41

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.408(4)
_cell_length_b                   7.7207(14)
_cell_length_c                   24.595(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.138(16)
_cell_angle_gamma                90
_cell_volume                     2326.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             973
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.399
_shelx_estimated_absorpt_T_min   0.418
_shelx_estimated_absorpt_T_max   0.932
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14008
_diffrn_reflns_av_unetI/netI     0.0644
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         59.093
_diffrn_reflns_theta_full        59.093
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3296
_reflns_number_gt                2377
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+7.8828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3296
_refine_ls_number_parameters     328
_refine_ls_number_restraints     88
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0880
_refine_ls_wR_factor_ref         0.2045
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C33 C 0.0926(10) 0.593(3) 0.5702(6) 0.086(4) Uani 0.5 1 d D U P A -1
H33A H 0.103368 0.684964 0.543406 0.103 Uiso 0.5 1 calc R U P A -1
H33B H 0.122560 0.483653 0.557989 0.103 Uiso 0.5 1 calc R U P A -1
Cl1 Cl -0.0451(6) 0.5691(9) 0.5726(3) 0.087(2) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.1613(6) 0.6494(11) 0.6359(3) 0.120(3) Uani 0.5 1 d D U P A -1
C33A C 0.068(3) 0.599(6) 0.5833(14) 0.091(4) Uani 0.289(5) 1 d D U P B 2
H33C H 0.080907 0.669545 0.551441 0.109 Uiso 0.289(5) 1 calc R U P B 2
H33D H 0.118754 0.499112 0.585118 0.109 Uiso 0.289(5) 1 calc R U P B 2
Cl1A Cl -0.0540(9) 0.5196(14) 0.5676(5) 0.067(3) Uani 0.289(5) 1 d D U P B 2
Cl2A Cl 0.1085(11) 0.7148(18) 0.6378(7) 0.115(4) Uani 0.289(5) 1 d D U P B 2
O1 O 0.3872(3) 0.1380(4) 0.51744(14) 0.0353(9) Uani 1 1 d . . . . .
N1 N 0.1241(5) 0.1220(9) 0.5553(3) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.1630(5) 0.0891(9) 0.5171(3) 0.0513(17) Uani 1 1 d . . . . .
O2 O 0.5091(3) 0.6208(4) 0.63006(14) 0.0333(9) Uani 1 1 d . . . . .
N2 N 0.3285(4) 0.4177(6) 0.49207(18) 0.0353(11) Uani 1 1 d . . . . .
C2 C 0.2122(4) 0.0471(7) 0.4694(2) 0.0374(14) Uani 1 1 d . . . . .
C3 C 0.1497(5) -0.0197(8) 0.4220(3) 0.0454(15) Uani 1 1 d . . . . .
H3 H 0.073772 -0.038277 0.421009 0.055 Uiso 1 1 calc R U . . .
O3 O 0.4692(3) 0.6637(5) 0.76585(16) 0.0451(11) Uani 1 1 d . . . . .
N3 N 0.3921(3) 0.6562(6) 0.55136(18) 0.0351(11) Uani 1 1 d . . . . .
O4 O 0.3095(3) 0.5261(5) 0.75566(18) 0.0536(12) Uani 1 1 d . . . . .
C4 C 0.1965(5) -0.0584(8) 0.3771(2) 0.0443(15) Uani 1 1 d . . . . .
H4 H 0.153256 -0.104382 0.345026 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3082(5) -0.0307(8) 0.3782(2) 0.0431(15) Uani 1 1 d . . . . .
H5 H 0.341132 -0.058847 0.346997 0.052 Uiso 1 1 calc R U . . .
O5 O 0.4470(3) 0.1222(5) 0.67962(16) 0.0435(10) Uani 1 1 d . . . . .
C6 C 0.3703(4) 0.0373(7) 0.4246(2) 0.0333(13) Uani 1 1 d . . . . .
H6 H 0.446213 0.055736 0.425445 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3227(4) 0.0785(6) 0.4695(2) 0.0304(12) Uani 1 1 d . . . . .
C8 C 0.3892(4) 0.3137(6) 0.5275(2) 0.0279(12) Uani 1 1 d . . . . .
C9 C 0.4553(4) 0.3686(7) 0.5745(2) 0.0312(12) Uani 1 1 d . . . . .
H9 H 0.499824 0.291191 0.598246 0.037 Uiso 1 1 calc R U . . .
C10 C 0.4526(4) 0.5430(7) 0.5846(2) 0.0287(12) Uani 1 1 d . . . . .
C11 C 0.3348(4) 0.5851(7) 0.5066(2) 0.0371(13) Uani 1 1 d . . . . .
H11 H 0.292965 0.662951 0.481741 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5931(4) 0.5271(7) 0.6625(2) 0.0276(12) Uani 1 1 d . . . . .
C13 C 0.6967(4) 0.5449(7) 0.6502(2) 0.0329(13) Uani 1 1 d . . . . .
H13 H 0.709042 0.610904 0.619152 0.039 Uiso 1 1 calc R U . . .
C14 C 0.7837(4) 0.4649(8) 0.6838(2) 0.0410(14) Uani 1 1 d . . . . .
H14 H 0.855832 0.476388 0.675866 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7643(4) 0.3687(7) 0.7289(2) 0.0391(14) Uani 1 1 d . . . . .
H15 H 0.823151 0.313959 0.751969 0.047 Uiso 1 1 calc R U . . .
C16 C 0.6598(4) 0.3529(7) 0.7399(2) 0.0375(14) Uani 1 1 d . . . . .
H16 H 0.647630 0.287325 0.771026 0.045 Uiso 1 1 calc R U . . .
C17 C 0.5707(4) 0.4296(7) 0.7070(2) 0.0289(12) Uani 1 1 d . . . . .
C18 C 0.4576(4) 0.4016(7) 0.7182(2) 0.0308(12) Uani 1 1 d . . . . .
C19 C 0.4031(4) 0.5326(7) 0.7475(2) 0.0352(13) Uani 1 1 d . . . . .
C20 C 0.4229(5) 0.7941(9) 0.7981(3) 0.065(2) Uani 1 1 d . . . . .
H20A H 0.472021 0.894090 0.803841 0.098 Uiso 1 1 calc R U . . .
H20B H 0.413609 0.745087 0.833794 0.098 Uiso 1 1 calc R U . . .
H20C H 0.351744 0.831088 0.778287 0.098 Uiso 1 1 calc R U . . .
C21 C 0.4031(4) 0.2542(7) 0.7045(2) 0.0351(13) Uani 1 1 d . . . . .
H21 H 0.331114 0.242301 0.712587 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3725(5) -0.0148(8) 0.6577(3) 0.0540(17) Uani 1 1 d . . . . .
H22A H 0.344898 0.008266 0.618791 0.081 Uiso 1 1 calc R U . . .
H22B H 0.311249 -0.019229 0.678371 0.081 Uiso 1 1 calc R U . . .
H22C H 0.411050 -0.126052 0.661107 0.081 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
C33 Cl1 1.730(12) . ?
C33 Cl2 1.758(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33A Cl1A 1.62(2) . ?
C33A Cl2A 1.62(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
O1 C8 1.378(6) . ?
O1 C7 1.394(6) . ?
N1 C1 1.150(8) . ?
C1 C2 1.443(8) . ?
O2 C10 1.362(6) . ?
O2 C12 1.408(6) . ?
N2 C8 1.328(6) . ?
N2 C11 1.339(7) . ?
C2 C7 1.392(7) . ?
C2 C3 1.393(8) . ?
C3 C4 1.359(8) . ?
C3 H3 0.9500 . ?
O3 C19 1.335(6) . ?
O3 C20 1.455(6) . ?
N3 C11 1.332(7) . ?
N3 C10 1.341(6) . ?
O4 C19 1.211(6) . ?
C4 C5 1.399(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9500 . ?
O5 C21 1.348(6) . ?
O5 C22 1.452(7) . ?
C6 C7 1.370(7) . ?
C6 H6 0.9500 . ?
C8 C9 1.372(7) . ?
C9 C10 1.371(7) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.373(7) . ?
C12 C17 1.392(7) . ?
C13 C14 1.395(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.488(7) . ?
C18 C21 1.340(7) . ?
C18 C19 1.469(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 C33 Cl2 109.4(9) . . ?
Cl1 C33 H33A 109.8 . . ?
Cl2 C33 H33A 109.8 . . ?
Cl1 C33 H33B 109.8 . . ?
Cl2 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
Cl1A C33A Cl2A 124(2) . . ?
Cl1A C33A H33C 106.3 . . ?
Cl2A C33A H33C 106.3 . . ?
Cl1A C33A H33D 106.3 . . ?
Cl2A C33A H33D 106.3 . . ?
H33C C33A H33D 106.4 . . ?
C8 O1 C7 117.9(4) . . ?
N1 C1 C2 179.7(8) . . ?
C10 O2 C12 118.5(4) . . ?
C8 N2 C11 113.9(5) . . ?
C7 C2 C3 118.8(5) . . ?
C7 C2 C1 120.3(5) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C19 O3 C20 115.7(4) . . ?
C11 N3 C10 114.2(5) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C21 O5 C22 116.1(4) . . ?
C7 C6 C5 120.1(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.6(5) . . ?
C6 C7 O1 119.8(5) . . ?
C2 C7 O1 119.4(4) . . ?
N2 C8 C9 124.5(5) . . ?
N2 C8 O1 119.0(4) . . ?
C9 C8 O1 116.5(4) . . ?
C10 C9 C8 115.3(5) . . ?
C10 C9 H9 122.3 . . ?
C8 C9 H9 122.3 . . ?
N3 C10 O2 112.2(5) . . ?
N3 C10 C9 123.8(5) . . ?
O2 C10 C9 124.0(5) . . ?
N3 C11 N2 128.2(5) . . ?
N3 C11 H11 115.9 . . ?
N2 C11 H11 115.9 . . ?
C13 C12 C17 122.5(5) . . ?
C13 C12 O2 117.3(5) . . ?
C17 C12 O2 120.0(4) . . ?
C12 C13 C14 119.2(5) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 119.6(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 122.3(5) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C12 C17 C16 116.6(5) . . ?
C12 C17 C18 122.4(5) . . ?
C16 C17 C18 120.9(5) . . ?
C21 C18 C19 117.1(5) . . ?
C21 C18 C17 122.0(5) . . ?
C19 C18 C17 120.8(5) . . ?
O4 C19 O3 122.0(5) . . ?
O4 C19 C18 125.6(5) . . ?
O3 C19 C18 112.4(4) . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 O5 122.1(5) . . ?
C18 C21 H21 118.9 . . ?
O5 C21 H21 118.9 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C4 2.0(9) . . . . ?
C1 C2 C3 C4 179.8(6) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 C6 -0.6(9) . . . . ?
C4 C5 C6 C7 -0.3(9) . . . . ?
C5 C6 C7 C2 2.0(8) . . . . ?
C5 C6 C7 O1 176.3(5) . . . . ?
C3 C2 C7 C6 -2.9(8) . . . . ?
C1 C2 C7 C6 179.3(5) . . . . ?
C3 C2 C7 O1 -177.1(5) . . . . ?
C1 C2 C7 O1 5.0(8) . . . . ?
C8 O1 C7 C6 100.8(6) . . . . ?
C8 O1 C7 C2 -84.8(6) . . . . ?
C11 N2 C8 C9 -1.5(7) . . . . ?
C11 N2 C8 O1 178.6(4) . . . . ?
C7 O1 C8 N2 1.3(7) . . . . ?
C7 O1 C8 C9 -178.6(4) . . . . ?
N2 C8 C9 C10 2.5(8) . . . . ?
O1 C8 C9 C10 -177.6(4) . . . . ?
C11 N3 C10 O2 -179.5(4) . . . . ?
C11 N3 C10 C9 -0.7(7) . . . . ?
C12 O2 C10 N3 -166.6(4) . . . . ?
C12 O2 C10 C9 14.6(7) . . . . ?
C8 C9 C10 N3 -1.2(7) . . . . ?
C8 C9 C10 O2 177.4(4) . . . . ?
C10 N3 C11 N2 1.9(8) . . . . ?
C8 N2 C11 N3 -0.8(8) . . . . ?
C10 O2 C12 C13 91.7(6) . . . . ?
C10 O2 C12 C17 -92.0(5) . . . . ?
C17 C12 C13 C14 -1.0(8) . . . . ?
O2 C12 C13 C14 175.2(5) . . . . ?
C12 C13 C14 C15 0.2(8) . . . . ?
C13 C14 C15 C16 0.1(9) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C13 C12 C17 C16 1.5(8) . . . . ?
O2 C12 C17 C16 -174.6(4) . . . . ?
C13 C12 C17 C18 -176.1(5) . . . . ?
O2 C12 C17 C18 7.7(7) . . . . ?
C15 C16 C17 C12 -1.3(8) . . . . ?
C15 C16 C17 C18 176.5(5) . . . . ?
C12 C17 C18 C21 100.8(6) . . . . ?
C16 C17 C18 C21 -76.8(7) . . . . ?
C12 C17 C18 C19 -82.4(7) . . . . ?
C16 C17 C18 C19 100.0(6) . . . . ?
C20 O3 C19 O4 2.5(8) . . . . ?
C20 O3 C19 C18 -176.7(5) . . . . ?
C21 C18 C19 O4 -7.7(9) . . . . ?
C17 C18 C19 O4 175.3(5) . . . . ?
C21 C18 C19 O3 171.5(5) . . . . ?
C17 C18 C19 O3 -5.5(7) . . . . ?
C19 C18 C21 O5 -177.1(5) . . . . ?
C17 C18 C21 O5 -0.1(8) . . . . ?
C22 O5 C21 C18 -168.5(5) . . . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_SC198_MJZ_4_17
_database_code_depnum_ccdc_archive 'CCDC 1952004'
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H18 Cl3 N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         522.75

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   30.1704(17)
_cell_length_b                   7.7664(4)
_cell_length_c                   24.4219(14)
_cell_angle_alpha                90
_cell_angle_beta                 123.587(3)
_cell_angle_gamma                90
_cell_volume                     4767.0(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3969
_cell_measurement_theta_min      3.5170
_cell_measurement_theta_max      66.4446
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144

_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_T_max  0.68

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            14714
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         63.68
_diffrn_reflns_theta_full        63.68
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28

_refine_special_details          
;
;

_reflns_number_total             3888
_reflns_number_gt                2147
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2213
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.061
_refine_ls_number_reflns         3888
_refine_ls_number_parameters     358
_refine_ls_number_restraints     134
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²+14.4042P] 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         0.298
_refine_diff_density_min         -0.308
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00028(5)

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'
Cl Cl 0.3639 0.7018 '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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_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
C C1 0.5951(4) 0.6229(17) 0.3256(5) 0.084(3) Uani d U P D 0.674(15) A 1
H H1 0.573272 0.723208 0.323112 0.101 Uiso calc U P R 0.674(15) A 1
Cl Cl1 0.5677(4) 0.5470(14) 0.2475(4) 0.124(3) Uani d U P D 0.674(15) A 1
Cl Cl2 0.6594(2) 0.6956(8) 0.3588(3) 0.0942(15) Uani d U P D 0.674(15) A 1
Cl Cl3 0.5940(2) 0.4700(12) 0.3765(4) 0.121(2) Uani d U P D 0.674(15) A 1
C C1A 0.5837(9) 0.588(3) 0.3236(9) 0.093(5) Uani d U P D 0.326(15) A 2
H H1A 0.560322 0.665493 0.32978 0.111 Uiso calc U P R 0.326(15) A 2
Cl Cl1A 0.5621(7) 0.5910(17) 0.2416(7) 0.074(3) Uani d U P D 0.326(15) A 2
Cl Cl2A 0.6490(7) 0.655(2) 0.3755(9) 0.157(6) Uani d U P D 0.326(15) A 2
Cl Cl3A 0.5776(6) 0.379(2) 0.3443(9) 0.120(4) Uani d U P D 0.326(15) A 2
C C6 0.7989(17) 0.264(4) 0.6114(17) 0.090(9) Uani d U P D 0.63(8) B 1
H H6A 0.781035 0.197023 0.57058 0.135 Uiso calc U P R 0.63(8) B 1
H H6B 0.814762 0.185122 0.649081 0.135 Uiso calc U P R 0.63(8) B 1
H H6C 0.826806 0.335013 0.614089 0.135 Uiso calc U P R 0.63(8) B 1
C C6A 0.783(3) 0.231(5) 0.598(2) 0.094(14) Uani d U P D 0.37(8) B 2
H H6AA 0.769132 0.122519 0.603066 0.142 Uiso calc U P R 0.37(8) B 2
H H6AB 0.821975 0.232958 0.629025 0.142 Uiso calc U P R 0.37(8) B 2
H H6AC 0.774162 0.241039 0.55315 0.142 Uiso calc U P R 0.37(8) B 2
O O004 0.63080(14) 0.4143(5) 0.56857(18) 0.0541(10) Uani d . . . 1.0 . .
O O1 0.75994(19) 0.3749(6) 0.6123(2) 0.0745(14) Uani d . . D 1.0 . .
O O005 0.51463(15) 0.8790(5) 0.45135(19) 0.0598(11) Uani d . . . 1.0 . .
C C5 0.7424(2) 0.5059(8) 0.5704(3) 0.0586(15) Uani d . . D 1.0 . .
O O006 0.67497(16) 0.9079(6) 0.5571(2) 0.0635(11) Uani d . . . 1.0 . .
O O007 0.75062(18) 0.5139(6) 0.5266(2) 0.0683(12) Uani d . . . 1.0 . .
N N00A 0.55180(18) 0.3698(6) 0.4745(2) 0.0529(12) Uani d . . . 1.0 . .
N N00U 0.5490(3) 0.9816(9) 0.3397(4) 0.095(2) Uani d . . . 1.0 . .
N N009 0.49137(17) 0.5991(6) 0.4134(2) 0.0535(12) Uani d . . . 1.0 . .
C C00B 0.5847(2) 0.4859(8) 0.5188(3) 0.0510(14) Uani d . . . 1.0 . .
C C00C 0.7042(2) 0.6058(7) 0.6358(3) 0.0512(13) Uani d . . . 1.0 . .
C C00D 0.5256(2) 0.7064(7) 0.4591(3) 0.0513(13) Uani d . . . 1.0 . .
C C00E 0.6522(2) 0.4878(8) 0.6749(3) 0.0553(14) Uani d . . . 1.0 . .
H H00E 0.622708 0.421171 0.666868 0.066 Uiso calc U . R 1.0 . .
C C00F 0.5740(2) 0.6592(7) 0.5148(3) 0.0522(14) Uani d . . . 1.0 . .
H H00F 0.597674 0.739532 0.547264 0.063 Uiso calc U . R 1.0 . .
C C00G 0.4654(2) 0.9291(8) 0.3953(3) 0.0559(15) Uani d . . . 1.0 . .
C C00H 0.7366(2) 0.6845(8) 0.6973(3) 0.0550(14) Uani d . . . 1.0 . .
H H00H 0.765521 0.753955 0.70532 0.066 Uiso calc U . R 1.0 . .
C C00I 0.7132(2) 0.6325(8) 0.5830(3) 0.0541(14) Uani d . . . 1.0 . .
C C00J 0.6626(2) 0.5079(7) 0.6274(3) 0.0522(14) Uani d . . . 1.0 . .
C C00K 0.4645(2) 0.9844(8) 0.3407(3) 0.0597(15) Uani d . . . 1.0 . .
C C00L 0.6995(2) 0.7791(8) 0.5475(3) 0.0563(14) Uani d . . . 1.0 . .
H H00L 0.707501 0.791136 0.515147 0.068 Uiso calc U . R 1.0 . .
C C00M 0.5068(2) 0.4344(8) 0.4252(3) 0.0562(14) Uani d . . . 1.0 . .
H H00M 0.482183 0.35346 0.393888 0.067 Uiso calc U . R 1.0 . .
C C00N 0.4211(2) 0.9328(8) 0.3977(3) 0.0604(15) Uani d . . . 1.0 . .
H H00N 0.422915 0.900039 0.436357 0.072 Uiso calc U . R 1.0 . .
C C00P 0.3735(2) 0.9858(8) 0.3419(3) 0.0642(16) Uani d . . . 1.0 . .
H H00P 0.342145 0.988094 0.342269 0.077 Uiso calc U . R 1.0 . .
C C00Q 0.7276(2) 0.6639(8) 0.7463(3) 0.0624(16) Uani d . . . 1.0 . .
H H00Q 0.750538 0.716987 0.787868 0.075 Uiso calc U . R 1.0 . .
C C00R 0.6855(2) 0.5665(8) 0.7347(3) 0.0615(16) Uani d . . . 1.0 . .
H H00R 0.679159 0.553074 0.76845 0.074 Uiso calc U . R 1.0 . .
C C00S 0.5118(3) 0.9803(10) 0.3399(3) 0.0715(18) Uani d . . . 1.0 . .
C C00T 0.3709(3) 1.0350(8) 0.2862(3) 0.0691(18) Uani d . . . 1.0 . .
H H00T 0.337717 1.068915 0.248275 0.083 Uiso calc U . R 1.0 . .
C C00V 0.4156(3) 1.0357(9) 0.2849(3) 0.0707(19) Uani d . . . 1.0 . .
H H00V 0.413621 1.070792 0.246365 0.085 Uiso calc U . R 1.0 . .
C C00W 0.6555(3) 1.0460(9) 0.5098(4) 0.079(2) Uani d . . . 1.0 . .
H H00A 0.672381 1.039385 0.485178 0.118 Uiso calc U . R 1.0 . .
H H00B 0.664164 1.156788 0.532747 0.118 Uiso calc U . R 1.0 . .
H H00C 0.616877 1.035775 0.479339 0.118 Uiso calc U . R 1.0 . .


_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
C1 Cl1 . 1.710(10) ?
C1 Cl3 . 1.733(10) ?
C1 Cl2 . 1.733(9) ?
C1 H1 . 1.0 ?
C1A Cl1A . 1.730(14) ?
C1A Cl2A . 1.730(14) ?
C1A Cl3A . 1.736(14) ?
C1A H1A . 1.0 ?
C6 O1 . 1.467(13) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C6A O1 . 1.458(16) ?
C6A H6AA . 0.98 ?
C6A H6AB . 0.98 ?
C6A H6AC . 0.98 ?
O004 C00B . 1.361(6) ?
O004 C00J . 1.410(6) ?
O1 C5 . 1.328(7) ?
O005 C00D . 1.369(7) ?
O005 C00G . 1.408(6) ?
C5 O007 . 1.225(7) ?
C5 C00I . 1.463(8) ?
O006 C00L . 1.340(7) ?
O006 C00W . 1.442(8) ?
N00A C00M . 1.318(7) ?
N00A C00B . 1.334(7) ?
N00U C00S . 1.126(9) ?
N009 C00D . 1.316(7) ?
N009 C00M . 1.337(7) ?
C00B C00F . 1.375(8) ?
C00C C00J . 1.383(8) ?
C00C C00H . 1.399(7) ?
C00C C00I . 1.471(8) ?
C00D C00F . 1.384(7) ?
C00E C00J . 1.369(8) ?
C00E C00R . 1.375(8) ?
C00E H00E . 0.95 ?
C00F H00F . 0.95 ?
C00G C00N . 1.371(8) ?
C00G C00K . 1.386(9) ?
C00H C00Q . 1.374(9) ?
C00H H00H . 0.95 ?
C00I C00L . 1.350(8) ?
C00K C00V . 1.402(8) ?
C00K C00S . 1.438(9) ?
C00L H00L . 0.95 ?
C00M H00M . 0.95 ?
C00N C00P . 1.387(8) ?
C00N H00N . 0.95 ?
C00P C00T . 1.372(9) ?
C00P H00P . 0.95 ?
C00Q C00R . 1.368(9) ?
C00Q H00Q . 0.95 ?
C00R H00R . 0.95 ?
C00T C00V . 1.369(9) ?
C00T H00T . 0.95 ?
C00V H00V . 0.95 ?
C00W H00A . 0.98 ?
C00W H00B . 0.98 ?
C00W H00C . 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
Cl1 C1 Cl3 . . 112.0(8) ?
Cl1 C1 Cl2 . . 111.0(8) ?
Cl3 C1 Cl2 . . 110.4(6) ?
Cl1 C1 H1 . . 107.7 ?
Cl3 C1 H1 . . 107.7 ?
Cl2 C1 H1 . . 107.7 ?
Cl1A C1A Cl2A . . 113.0(14) ?
Cl1A C1A Cl3A . . 108.4(12) ?
Cl2A C1A Cl3A . . 109.2(12) ?
Cl1A C1A H1A . . 108.7 ?
Cl2A C1A H1A . . 108.7 ?
Cl3A C1A H1A . . 108.7 ?
O1 C6 H6A . . 109.5 ?
O1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
O1 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O1 C6A H6AA . . 109.5 ?
O1 C6A H6AB . . 109.5 ?
H6AA C6A H6AB . . 109.5 ?
O1 C6A H6AC . . 109.5 ?
H6AA C6A H6AC . . 109.5 ?
H6AB C6A H6AC . . 109.5 ?
C00B O004 C00J . . 118.8(4) ?
C5 O1 C6A . . 116.3(14) ?
C5 O1 C6 . . 114.8(9) ?
C00D O005 C00G . . 116.7(4) ?
O007 C5 O1 . . 121.7(6) ?
O007 C5 C00I . . 125.9(6) ?
O1 C5 C00I . . 112.4(5) ?
C00L O006 C00W . . 115.8(5) ?
C00M N00A C00B . . 114.3(5) ?
C00D N009 C00M . . 114.0(5) ?
N00A C00B O004 . . 112.4(5) ?
N00A C00B C00F . . 124.3(5) ?
O004 C00B C00F . . 123.2(5) ?
C00J C00C C00H . . 115.9(6) ?
C00J C00C C00I . . 122.6(5) ?
C00H C00C C00I . . 121.4(5) ?
N009 C00D O005 . . 119.1(5) ?
N009 C00D C00F . . 124.9(5) ?
O005 C00D C00F . . 116.0(5) ?
C00J C00E C00R . . 118.2(6) ?
C00J C00E H00E . . 120.9 ?
C00R C00E H00E . . 120.9 ?
C00B C00F C00D . . 114.1(5) ?
C00B C00F H00F . . 123.0 ?
C00D C00F H00F . . 123.0 ?
C00N C00G C00K . . 122.3(5) ?
C00N C00G O005 . . 119.6(6) ?
C00K C00G O005 . . 118.0(6) ?
C00Q C00H C00C . . 121.8(6) ?
C00Q C00H H00H . . 119.1 ?
C00C C00H H00H . . 119.1 ?
C00L C00I C5 . . 115.9(6) ?
C00L C00I C00C . . 122.9(6) ?
C5 C00I C00C . . 121.0(5) ?
C00E C00J C00C . . 123.5(5) ?
C00E C00J O004 . . 117.3(5) ?
C00C C00J O004 . . 119.0(5) ?
C00G C00K C00V . . 118.2(6) ?
C00G C00K C00S . . 121.0(6) ?
C00V C00K C00S . . 120.7(6) ?
O006 C00L C00I . . 121.3(6) ?
O006 C00L H00L . . 119.3 ?
C00I C00L H00L . . 119.3 ?
N00A C00M N009 . . 128.4(5) ?
N00A C00M H00M . . 115.8 ?
N009 C00M H00M . . 115.8 ?
C00G C00N C00P . . 118.0(6) ?
C00G C00N H00N . . 121.0 ?
C00P C00N H00N . . 121.0 ?
C00T C00P C00N . . 121.1(6) ?
C00T C00P H00P . . 119.5 ?
C00N C00P H00P . . 119.5 ?
C00R C00Q C00H . . 119.5(6) ?
C00R C00Q H00Q . . 120.3 ?
C00H C00Q H00Q . . 120.3 ?
C00Q C00R C00E . . 121.1(6) ?
C00Q C00R H00R . . 119.5 ?
C00E C00R H00R . . 119.5 ?
N00U C00S C00K . . 178.2(9) ?
C00V C00T C00P . . 120.5(6) ?
C00V C00T H00T . . 119.8 ?
C00P C00T H00T . . 119.8 ?
C00T C00V C00K . . 119.9(6) ?
C00T C00V H00V . . 120.1 ?
C00K C00V H00V . . 120.1 ?
O006 C00W H00A . . 109.5 ?
O006 C00W H00B . . 109.5 ?
H00A C00W H00B . . 109.5 ?
O006 C00W H00C . . 109.5 ?
H00A C00W H00C . . 109.5 ?
H00B C00W H00C . . 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
C6A O1 C5 O007 . . . . -8.(4) ?
C6 O1 C5 O007 . . . . 13.(2) ?
C6A O1 C5 C00I . . . . 172.(4) ?
C6 O1 C5 C00I . . . . -167.(2) ?
C00M N00A C00B O004 . . . . -179.4(5) ?
C00M N00A C00B C00F . . . . -0.3(9) ?
C00J O004 C00B N00A . . . . -162.5(5) ?
C00J O004 C00B C00F . . . . 18.4(8) ?
C00M N009 C00D O005 . . . . 178.1(5) ?
C00M N009 C00D C00F . . . . 0.9(9) ?
C00G O005 C00D N009 . . . . 3.0(8) ?
C00G O005 C00D C00F . . . . -179.5(5) ?
N00A C00B C00F C00D . . . . -1.1(9) ?
O004 C00B C00F C00D . . . . 177.9(5) ?
N009 C00D C00F C00B . . . . 0.8(9) ?
O005 C00D C00F C00B . . . . -176.6(5) ?
C00D O005 C00G C00N . . . . 87.0(7) ?
C00D O005 C00G C00K . . . . -97.4(7) ?
C00J C00C C00H C00Q . . . . 0.6(8) ?
C00I C00C C00H C00Q . . . . 178.3(6) ?
O007 C5 C00I C00L . . . . -7.7(9) ?
O1 C5 C00I C00L . . . . 172.4(5) ?
O007 C5 C00I C00C . . . . 177.9(6) ?
O1 C5 C00I C00C . . . . -2.0(8) ?
C00J C00C C00I C00L . . . . 101.9(7) ?
C00H C00C C00I C00L . . . . -75.6(7) ?
C00J C00C C00I C5 . . . . -84.1(7) ?
C00H C00C C00I C5 . . . . 98.4(7) ?
C00R C00E C00J C00C . . . . -1.3(9) ?
C00R C00E C00J O004 . . . . 174.6(5) ?
C00H C00C C00J C00E . . . . 0.6(8) ?
C00I C00C C00J C00E . . . . -177.0(5) ?
C00H C00C C00J O004 . . . . -175.2(5) ?
C00I C00C C00J O004 . . . . 7.2(8) ?
C00B O004 C00J C00E . . . . 88.6(7) ?
C00B O004 C00J C00C . . . . -95.3(6) ?
C00N C00G C00K C00V . . . . -4.0(10) ?
O005 C00G C00K C00V . . . . -179.5(5) ?
C00N C00G C00K C00S . . . . 179.4(6) ?
O005 C00G C00K C00S . . . . 3.9(9) ?
C00W O006 C00L C00I . . . . -171.1(6) ?
C5 C00I C00L O006 . . . . -176.7(5) ?
C00C C00I C00L O006 . . . . -2.5(9) ?
C00B N00A C00M N009 . . . . 2.4(10) ?
C00D N009 C00M N00A . . . . -2.7(10) ?
C00K C00G C00N C00P . . . . 3.4(10) ?
O005 C00G C00N C00P . . . . 178.8(5) ?
C00G C00N C00P C00T . . . . -0.7(10) ?
C00C C00H C00Q C00R . . . . -1.1(9) ?
C00H C00Q C00R C00E . . . . 0.5(9) ?
C00J C00E C00R C00Q . . . . 0.7(9) ?
C00N C00P C00T C00V . . . . -1.2(11) ?
C00P C00T C00V C00K . . . . 0.5(11) ?
C00G C00K C00V C00T . . . . 1.9(10) ?
C00S C00K C00V C00T . . . . 178.6(7) ?

####################################################################### 
# 
# 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_SC250_SZP_18_1
_database_code_depnum_ccdc_archive 'CCDC 1952007'
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 N3 O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         471.46

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3314(6)
_cell_length_b                   7.8730(4)
_cell_length_c                   24.6987(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.463(2)
_cell_angle_gamma                90
_cell_volume                     2365.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5782
_cell_measurement_theta_min      3.6284
_cell_measurement_theta_max      66.4394
_cell_measurement_temperature    298.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984

_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      298.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            15668
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_theta_min         3.63
_diffrn_reflns_theta_max         66.66
_diffrn_reflns_theta_full        66.66
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             4182
_reflns_number_gt                2982
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1419
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.056
_refine_ls_number_reflns         4182
_refine_ls_number_parameters     365
_refine_ls_number_restraints     203
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0583P)²+0.3313P] 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         0.192
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0042(3)

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_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
O O6 0.3455(10) -0.072(2) 0.8830(5) 0.135(3) Uani d U P D 0.459(17) A 1
C C23 0.3927(13) -0.187(2) 0.8528(6) 0.104(3) Uani d U P D 0.459(17) A 1
H H23 0.356826 -0.248954 0.82312 0.125 Uiso calc U P R 0.459(17) A 1
C C24 0.5038(14) -0.195(3) 0.8742(9) 0.122(4) Uani d U P D 0.459(17) A 1
H H24 0.557092 -0.254603 0.859254 0.146 Uiso calc U P R 0.459(17) A 1
C C25 0.5208(15) -0.102(4) 0.9207(9) 0.130(4) Uani d U P D 0.459(17) A 1
H H25 0.586761 -0.092666 0.944876 0.156 Uiso calc U P R 0.459(17) A 1
C C26 0.4265(16) -0.025(2) 0.9259(7) 0.121(4) Uani d U P D 0.459(17) A 1
H H26 0.416824 0.049607 0.954073 0.145 Uiso calc U P R 0.459(17) A 1
O O6A 0.4698(12) -0.2265(17) 0.8713(6) 0.152(4) Uani d U P D 0.541(17) A 2
C C23A 0.5297(13) -0.131(3) 0.9106(8) 0.124(3) Uani d U P D 0.541(17) A 2
H H23A 0.602844 -0.15083 0.92556 0.148 Uiso calc U P R 0.541(17) A 2
C C24A 0.4689(14) -0.0022(19) 0.9249(6) 0.117(3) Uani d U P D 0.541(17) A 2
H H24A 0.495036 0.082205 0.950043 0.141 Uiso calc U P R 0.541(17) A 2
C C25A 0.3652(14) -0.012(2) 0.8982(8) 0.126(3) Uani d U P D 0.541(17) A 2
H H25A 0.306182 0.05875 0.901628 0.151 Uiso calc U P R 0.541(17) A 2
C C26A 0.3667(12) -0.154(2) 0.8636(7) 0.127(4) Uani d U P D 0.541(17) A 2
H H26A 0.306598 -0.19275 0.838959 0.153 Uiso calc U P R 0.541(17) A 2
O O1 0.38996(15) 0.8624(2) 0.51809(6) 0.0627(4) Uani d . . . 1.0 . .
N N1 0.1316(3) 0.9122(5) 0.55910(13) 0.1171(11) Uani d . . . 1.0 . .
C C1 0.1700(3) 0.9378(5) 0.52107(13) 0.0829(8) Uani d . . . 1.0 . .
C C2 0.2166(2) 0.9693(3) 0.47274(11) 0.0642(6) Uani d . . . 1.0 . .
N N2 0.32454(18) 0.5929(3) 0.49438(8) 0.0609(5) Uani d . . . 1.0 . .
O O2 0.50910(13) 0.39053(19) 0.62994(6) 0.0550(4) Uani d . . . 1.0 . .
O O3 0.45101(16) 0.8799(2) 0.67869(8) 0.0704(5) Uani d . . . 1.0 . .
N N3 0.38855(18) 0.3598(2) 0.55264(8) 0.0604(5) Uani d . . . 1.0 . .
C C3 0.1538(2) 1.0404(4) 0.42617(13) 0.0767(8) Uani d . . . 1.0 . .
H H3 0.080899 1.070324 0.426394 0.092 Uiso calc U . R 1.0 . .
O O4 0.46972(14) 0.3561(2) 0.76577(8) 0.0697(5) Uani d . . . 1.0 . .
C C4 0.2001(3) 1.0658(4) 0.38011(12) 0.0784(8) Uani d . . . 1.0 . .
H H4 0.157911 1.111349 0.348785 0.094 Uiso calc U . R 1.0 . .
O O5 0.30973(15) 0.4919(3) 0.75439(9) 0.0806(6) Uani d . . . 1.0 . .
C C5 0.3076(3) 1.0251(4) 0.37971(11) 0.0739(7) Uani d . . . 1.0 . .
H H5 0.338492 1.045571 0.348415 0.089 Uiso calc U . R 1.0 . .
C C6 0.3707(2) 0.9539(3) 0.42516(10) 0.0619(6) Uani d . . . 1.0 . .
H H6 0.44375 0.925564 0.424725 0.074 Uiso calc U . R 1.0 . .
C C7 0.3243(2) 0.9255(3) 0.47111(9) 0.0538(5) Uani d . . . 1.0 . .
C C8 0.38931(18) 0.6925(3) 0.52827(8) 0.0498(5) Uani d . . . 1.0 . .
C C9 0.45745(19) 0.6375(3) 0.57451(8) 0.0515(5) Uani d . . . 1.0 . .
H H9 0.504045 0.710532 0.597026 0.062 Uiso calc U . R 1.0 . .
C C10 0.45188(18) 0.4675(3) 0.58509(8) 0.0478(5) Uani d . . . 1.0 . .
C C11 0.3293(2) 0.4300(3) 0.50902(10) 0.0678(7) Uani d . . . 1.0 . .
H H11 0.285287 0.356286 0.48551 0.081 Uiso calc U . R 1.0 . .
C C12 0.59422(18) 0.4808(3) 0.66239(8) 0.0479(5) Uani d . . . 1.0 . .
C C13 0.6985(2) 0.4589(3) 0.65088(10) 0.0578(6) Uani d . . . 1.0 . .
H H13 0.710138 0.3937 0.620956 0.069 Uiso calc U . R 1.0 . .
C C14 0.7854(2) 0.5344(3) 0.68411(11) 0.0649(6) Uani d . . . 1.0 . .
H H14 0.856468 0.520121 0.676871 0.078 Uiso calc U . R 1.0 . .
C C15 0.7671(2) 0.6315(3) 0.72821(10) 0.0647(6) Uani d . . . 1.0 . .
H H15 0.825887 0.682405 0.750836 0.078 Uiso calc U . R 1.0 . .
C C16 0.6622(2) 0.6528(3) 0.73861(9) 0.0599(6) Uani d . . . 1.0 . .
H H16 0.650776 0.718743 0.768413 0.072 Uiso calc U . R 1.0 . .
C C17 0.57226(18) 0.5786(3) 0.70579(8) 0.0502(5) Uani d . . . 1.0 . .
C C18 0.4589(2) 0.6085(3) 0.71662(9) 0.0546(5) Uani d . . . 1.0 . .
C C19 0.4059(2) 0.7541(3) 0.70327(10) 0.0598(6) Uani d . . . 1.0 . .
H H19 0.33544 0.768087 0.711376 0.072 Uiso calc U . R 1.0 . .
C C20 0.4034(2) 0.4831(3) 0.74657(10) 0.0573(6) Uani d . . . 1.0 . .
C C21 0.3805(3) 1.0205(4) 0.65979(13) 0.0818(9) Uani d . . . 1.0 . .
H H21A 0.348227 1.002512 0.622132 0.123 Uiso calc U . R 1.0 . .
H H21B 0.422733 1.12349 0.66282 0.123 Uiso calc U . R 1.0 . .
H H21C 0.32338 1.029412 0.681781 0.123 Uiso calc U . R 1.0 . .
C C22 0.4230(3) 0.2344(4) 0.79956(15) 0.0921(10) Uani d . . . 1.0 . .
H H22A 0.357098 0.187091 0.778973 0.138 Uiso calc U . R 1.0 . .
H H22B 0.405831 0.290459 0.831626 0.138 Uiso calc U . R 1.0 . .
H H22C 0.475079 0.14521 0.810441 0.138 Uiso calc U . R 1.0 . .


_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
O6 C23 . 1.363(13) ?
O6 C26 . 1.384(14) ?
C23 C24 . 1.387(14) ?
C23 H23 . 0.93 ?
C24 C25 . 1.351(15) ?
C24 H24 . 0.93 ?
C25 C26 . 1.338(13) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
O6A C23A . 1.349(14) ?
O6A C26A . 1.379(13) ?
C23A C24A . 1.342(13) ?
C23A H23A . 0.93 ?
C24A C25A . 1.341(14) ?
C24A H24A . 0.93 ?
C25A C26A . 1.409(13) ?
C25A H25A . 0.93 ?
C26A H26A . 0.93 ?
O1 C8 . 1.362(3) ?
O1 C7 . 1.393(3) ?
N1 C1 . 1.137(4) ?
C1 C2 . 1.429(4) ?
C2 C7 . 1.379(4) ?
C2 C3 . 1.394(4) ?
N2 C8 . 1.317(3) ?
N2 C11 . 1.331(3) ?
O2 C10 . 1.355(3) ?
O2 C12 . 1.404(3) ?
O3 C19 . 1.330(3) ?
O3 C21 . 1.437(3) ?
N3 C11 . 1.320(3) ?
N3 C10 . 1.329(3) ?
C3 C4 . 1.369(4) ?
C3 H3 . 0.93 ?
O4 C20 . 1.329(3) ?
O4 C22 . 1.451(3) ?
C4 C5 . 1.366(4) ?
C4 H4 . 0.93 ?
O5 C20 . 1.204(3) ?
C5 C6 . 1.375(4) ?
C5 H5 . 0.93 ?
C6 C7 . 1.371(3) ?
C6 H6 . 0.93 ?
C8 C9 . 1.372(3) ?
C9 C10 . 1.367(3) ?
C9 H9 . 0.93 ?
C11 H11 . 0.93 ?
C12 C13 . 1.373(3) ?
C12 C17 . 1.382(3) ?
C13 C14 . 1.373(4) ?
C13 H13 . 0.93 ?
C14 C15 . 1.379(4) ?
C14 H14 . 0.93 ?
C15 C16 . 1.371(4) ?
C15 H15 . 0.93 ?
C16 C17 . 1.390(3) ?
C16 H16 . 0.93 ?
C17 C18 . 1.485(3) ?
C18 C19 . 1.334(3) ?
C18 C20 . 1.468(3) ?
C19 H19 . 0.93 ?
C21 H21A . 0.96 ?
C21 H21B . 0.96 ?
C21 H21C . 0.96 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?

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
C23 O6 C26 . . 106.2(12) ?
O6 C23 C24 . . 107.9(11) ?
O6 C23 H23 . . 126.0 ?
C24 C23 H23 . . 126.0 ?
C25 C24 C23 . . 107.6(10) ?
C25 C24 H24 . . 126.2 ?
C23 C24 H24 . . 126.2 ?
C26 C25 C24 . . 108.4(12) ?
C26 C25 H25 . . 125.8 ?
C24 C25 H25 . . 125.8 ?
C25 C26 O6 . . 109.4(12) ?
C25 C26 H26 . . 125.3 ?
O6 C26 H26 . . 125.3 ?
C23A O6A C26A . . 104.6(11) ?
C24A C23A O6A . . 110.3(11) ?
C24A C23A H23A . . 124.9 ?
O6A C23A H23A . . 124.9 ?
C25A C24A C23A . . 110.9(12) ?
C25A C24A H24A . . 124.5 ?
C23A C24A H24A . . 124.5 ?
C24A C25A C26A . . 103.7(12) ?
C24A C25A H25A . . 128.2 ?
C26A C25A H25A . . 128.2 ?
O6A C26A C25A . . 110.4(11) ?
O6A C26A H26A . . 124.8 ?
C25A C26A H26A . . 124.8 ?
C8 O1 C7 . . 118.95(17) ?
N1 C1 C2 . . 179.1(4) ?
C7 C2 C3 . . 118.9(2) ?
C7 C2 C1 . . 120.2(2) ?
C3 C2 C1 . . 120.9(3) ?
C8 N2 C11 . . 114.0(2) ?
C10 O2 C12 . . 118.69(16) ?
C19 O3 C21 . . 116.5(2) ?
C11 N3 C10 . . 114.6(2) ?
C4 C3 C2 . . 119.6(3) ?
C4 C3 H3 . . 120.2 ?
C2 C3 H3 . . 120.2 ?
C20 O4 C22 . . 115.0(2) ?
C5 C4 C3 . . 120.6(3) ?
C5 C4 H4 . . 119.7 ?
C3 C4 H4 . . 119.7 ?
C4 C5 C6 . . 120.6(3) ?
C4 C5 H5 . . 119.7 ?
C6 C5 H5 . . 119.7 ?
C7 C6 C5 . . 119.1(3) ?
C7 C6 H6 . . 120.5 ?
C5 C6 H6 . . 120.5 ?
C6 C7 C2 . . 121.2(2) ?
C6 C7 O1 . . 118.9(2) ?
C2 C7 O1 . . 119.7(2) ?
N2 C8 O1 . . 119.28(19) ?
N2 C8 C9 . . 124.5(2) ?
O1 C8 C9 . . 116.25(19) ?
C10 C9 C8 . . 115.1(2) ?
C10 C9 H9 . . 122.4 ?
C8 C9 H9 . . 122.4 ?
N3 C10 O2 . . 112.50(18) ?
N3 C10 C9 . . 123.5(2) ?
O2 C10 C9 . . 123.94(19) ?
N3 C11 N2 . . 128.3(2) ?
N3 C11 H11 . . 115.9 ?
N2 C11 H11 . . 115.9 ?
C13 C12 C17 . . 122.7(2) ?
C13 C12 O2 . . 117.12(19) ?
C17 C12 O2 . . 120.1(2) ?
C12 C13 C14 . . 119.1(2) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
C13 C14 C15 . . 120.0(2) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C16 C15 C14 . . 119.8(2) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C17 . . 121.8(2) ?
C15 C16 H16 . . 119.1 ?
C17 C16 H16 . . 119.1 ?
C12 C17 C16 . . 116.6(2) ?
C12 C17 C18 . . 122.6(2) ?
C16 C17 C18 . . 120.8(2) ?
C19 C18 C20 . . 116.9(2) ?
C19 C18 C17 . . 121.9(2) ?
C20 C18 C17 . . 121.0(2) ?
O3 C19 C18 . . 121.9(2) ?
O3 C19 H19 . . 119.0 ?
C18 C19 H19 . . 119.0 ?
O5 C20 O4 . . 122.4(2) ?
O5 C20 C18 . . 125.5(2) ?
O4 C20 C18 . . 112.0(2) ?
O3 C21 H21A . . 109.5 ?
O3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O4 C22 H22A . . 109.5 ?
O4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 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
C26 O6 C23 C24 . . . . -6.(2) ?
O6 C23 C24 C25 . . . . 7.(3) ?
C23 C24 C25 C26 . . . . -5.(3) ?
C24 C25 C26 O6 . . . . 2.(3) ?
C23 O6 C26 C25 . . . . 3.(2) ?
C26A O6A C23A C24A . . . . -2.(2) ?
O6A C23A C24A C25A . . . . 3.(2) ?
C23A C24A C25A C26A . . . . -2.6(19) ?
C23A O6A C26A C25A . . . . 1.(2) ?
C24A C25A C26A O6A . . . . 1.2(19) ?
C7 C2 C3 C4 . . . . -0.3(4) ?
C1 C2 C3 C4 . . . . -178.7(3) ?
C2 C3 C4 C5 . . . . -1.2(5) ?
C3 C4 C5 C6 . . . . 1.5(5) ?
C4 C5 C6 C7 . . . . -0.4(4) ?
C5 C6 C7 C2 . . . . -1.0(4) ?
C5 C6 C7 O1 . . . . -176.4(2) ?
C3 C2 C7 C6 . . . . 1.4(4) ?
C1 C2 C7 C6 . . . . 179.8(3) ?
C3 C2 C7 O1 . . . . 176.7(2) ?
C1 C2 C7 O1 . . . . -4.9(4) ?
C8 O1 C7 C6 . . . . -97.2(3) ?
C8 O1 C7 C2 . . . . 87.4(3) ?
C11 N2 C8 O1 . . . . -178.8(2) ?
C11 N2 C8 C9 . . . . 0.7(4) ?
C7 O1 C8 N2 . . . . -1.9(3) ?
C7 O1 C8 C9 . . . . 178.6(2) ?
N2 C8 C9 C10 . . . . -2.1(3) ?
O1 C8 C9 C10 . . . . 177.4(2) ?
C11 N3 C10 O2 . . . . 178.5(2) ?
C11 N3 C10 C9 . . . . -0.8(4) ?
C12 O2 C10 N3 . . . . 168.21(19) ?
C12 O2 C10 C9 . . . . -12.5(3) ?
C8 C9 C10 N3 . . . . 2.2(3) ?
C8 C9 C10 O2 . . . . -177.1(2) ?
C10 N3 C11 N2 . . . . -0.9(4) ?
C8 N2 C11 N3 . . . . 1.0(4) ?
C10 O2 C12 C13 . . . . -93.5(2) ?
C10 O2 C12 C17 . . . . 90.2(2) ?
C17 C12 C13 C14 . . . . 1.1(3) ?
O2 C12 C13 C14 . . . . -175.2(2) ?
C12 C13 C14 C15 . . . . -0.3(4) ?
C13 C14 C15 C16 . . . . -0.3(4) ?
C14 C15 C16 C17 . . . . 0.1(4) ?
C13 C12 C17 C16 . . . . -1.2(3) ?
O2 C12 C17 C16 . . . . 174.95(19) ?
C13 C12 C17 C18 . . . . 177.1(2) ?
O2 C12 C17 C18 . . . . -6.7(3) ?
C15 C16 C17 C12 . . . . 0.6(3) ?
C15 C16 C17 C18 . . . . -177.8(2) ?
C12 C17 C18 C19 . . . . -102.3(3) ?
C16 C17 C18 C19 . . . . 75.9(3) ?
C12 C17 C18 C20 . . . . 82.5(3) ?
C16 C17 C18 C20 . . . . -99.2(3) ?
C21 O3 C19 C18 . . . . 171.8(2) ?
C20 C18 C19 O3 . . . . 176.4(2) ?
C17 C18 C19 O3 . . . . 1.1(4) ?
C22 O4 C20 O5 . . . . -3.5(4) ?
C22 O4 C20 C18 . . . . 175.3(2) ?
C19 C18 C20 O5 . . . . 9.2(4) ?
C17 C18 C20 O5 . . . . -175.4(2) ?
C19 C18 C20 O4 . . . . -169.5(2) ?
C17 C18 C20 O4 . . . . 5.9(3) ?

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
C9 H9 O3 . 0.93 2.59 3.215(3) 125.0 ?
C21 H21B O2 1_565 0.96 2.55 3.454(3) 157.1 ?
C21 H21C O5 2_556 0.96 2.47 3.418(4) 167.8 ?
C22 H22A O5 2_546 0.96 2.59 3.521(4) 163.2 ?

####################################################################### 
# 
# 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_SC155_szp_5_23
_database_code_depnum_ccdc_archive 'CCDC 1952003'
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H22 N3 O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         476.45

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5159(6)
_cell_length_b                   7.7861(5)
_cell_length_c                   24.3482(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.499(4)
_cell_angle_gamma                90
_cell_volume                     2357.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1798
_cell_measurement_theta_min      3.5542
_cell_measurement_theta_max      65.4304
_cell_measurement_temperature    273.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.320
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996

_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      273.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            17722
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_theta_min         3.65
_diffrn_reflns_theta_max         66.92
_diffrn_reflns_theta_full        66.92
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29

_refine_special_details          
;
;

_reflns_number_total             4188
_reflns_number_gt                2962
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0681
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.2066
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.134
_refine_ls_number_reflns         4188
_refine_ls_number_parameters     364
_refine_ls_number_restraints     93
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1014P)²+0.8201P] 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         0.889
_refine_diff_density_min         -0.411
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0037(5)

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_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
O O1 0.39207(19) 0.3505(2) 0.51914(9) 0.0605(6) Uani d . . . 1 . .
N N1 0.3976(2) -0.1561(3) 0.55707(11) 0.0573(6) Uani d . . . 1 . .
C C1 0.1971(4) 0.5466(5) 0.38595(16) 0.0811(11) Uani d . . . 1 . .
H H1 0.154164 0.591327 0.355628 0.097 Uiso calc U . R 1 . .
C C2 0.3049(4) 0.5235(5) 0.38328(16) 0.0762(10) Uani d . . . 1 . .
H H2 0.334492 0.554085 0.351302 0.091 Uiso calc U . R 1 . .
N N2 0.3300(2) 0.0759(3) 0.49906(11) 0.0580(6) Uani d . . . 1 . .
O O2 0.51932(17) -0.1199(2) 0.63019(9) 0.0560(5) Uani d . . . 1 . .
O O3 0.4527(2) 0.3709(3) 0.68035(11) 0.0709(7) Uani d . . . 1 . .
N N3 0.1367(4) 0.3519(7) 0.56644(19) 0.1165(15) Uani d . . . 1 . .
C C3 0.3697(3) 0.4561(4) 0.42709(14) 0.0619(8) Uani d . . . 1 . .
H H3 0.442925 0.441321 0.425181 0.074 Uiso calc U . R 1 . .
C C4 0.3247(2) 0.4105(3) 0.47391(13) 0.0529(7) Uani d . . . 1 . .
O O4 0.3106(2) -0.0354(3) 0.75214(13) 0.0819(8) Uani d . . . 1 . .
C C5 0.2167(3) 0.4355(4) 0.47799(14) 0.0615(8) Uani d . . . 1 . .
O O5 0.47023(19) -0.1638(3) 0.76497(11) 0.0690(6) Uani d . . . 1 . .
C C6 0.1521(3) 0.5048(5) 0.43258(18) 0.0768(10) Uani d . . . 1 . .
H H6 0.079057 0.522174 0.434265 0.092 Uiso calc U . R 1 . .
C C7 0.1718(3) 0.3904(6) 0.52726(18) 0.0793(10) Uani d . . . 1 . .
C C8 0.3372(3) -0.0895(4) 0.51463(14) 0.0623(8) Uani d . . . 1 . .
H H8 0.294304 -0.166265 0.492749 0.075 Uiso calc U . R 1 . .
C C9 0.3936(2) 0.1792(3) 0.53062(12) 0.0503(6) Uani d . . . 1 . .
C C10 0.4634(2) 0.1268(3) 0.57507(12) 0.0513(7) Uani d . . . 1 . .
H H10 0.509295 0.202474 0.595711 0.062 Uiso calc U . R 1 . .
C C11 0.4604(2) -0.0453(3) 0.58680(12) 0.0502(6) Uani d . . . 1 . .
C C12 0.5991(2) -0.0247(3) 0.66125(12) 0.0514(7) Uani d . . . 1 . .
C C13 0.7034(3) -0.0404(4) 0.64828(14) 0.0598(7) Uani d . . . 1 . .
H H13 0.717908 -0.105928 0.61806 0.072 Uiso calc U . R 1 . .
C C14 0.7846(3) 0.0408(5) 0.68010(16) 0.0688(9) Uani d . . . 1 . .
H H14 0.854802 0.03186 0.671328 0.083 Uiso calc U . R 1 . .
C C15 0.7630(3) 0.1366(5) 0.72547(16) 0.0715(9) Uani d . . . 1 . .
H H15 0.818459 0.190605 0.747616 0.086 Uiso calc U . R 1 . .
C C16 0.6581(3) 0.1510(4) 0.73747(14) 0.0648(8) Uani d . . . 1 . .
H H16 0.643814 0.216153 0.767798 0.078 Uiso calc U . R 1 . .
C C17 0.5741(2) 0.0717(3) 0.70585(12) 0.0526(7) Uani d . . . 1 . .
C C18 0.4610(2) 0.0941(4) 0.71703(13) 0.0556(7) Uani d . . . 1 . .
C C19 0.4047(3) -0.0374(4) 0.74542(14) 0.0596(7) Uani d . . . 1 . .
C C20 0.4234(4) -0.2941(5) 0.7968(2) 0.0871(12) Uani d . . . 1 . .
H H20A 0.358474 -0.336004 0.776451 0.131 Uiso calc U . R 1 . .
H H20B 0.407212 -0.245949 0.831215 0.131 Uiso calc U . R 1 . .
H H20C 0.473356 -0.387162 0.803997 0.131 Uiso calc U . R 1 . .
C C21 0.4070(3) 0.2396(4) 0.70372(14) 0.0615(8) Uani d . . . 1 . .
H H21 0.335923 0.248938 0.710994 0.074 Uiso calc U . R 1 . .
C C22 0.3828(4) 0.5071(4) 0.65997(18) 0.0797(10) Uani d . . . 1 . .
H H22A 0.361818 0.490965 0.621159 0.12 Uiso calc U . R 1 . .
H H22B 0.419558 0.614902 0.665811 0.12 Uiso calc U . R 1 . .
H H22C 0.31997 0.507075 0.67924 0.12 Uiso calc U . R 1 . .
C C1_2 -0.0331(9) 0.0982(19) 0.4291(6) 0.123(3) Uani d U P D 0.5 A -1
O O2_2 0.0276(9) 0.0832(17) 0.3943(5) 0.154(4) Uani d U P D 0.5 A -1
C C3_2 0.0391(13) 0.007(3) 0.4730(7) 0.131(3) Uani d U P D 0.5 A -1
H H3A_2 0.054343 -0.106323 0.459476 0.158 Uiso calc U P R 0.5 A -1
H H3AB_2 0.106784 0.069029 0.478716 0.158 Uiso calc U P R 0.5 A -1
C C2_2 -0.1631(14) 0.218(3) 0.3635(6) 0.162(6) Uani d U P D 0.5 A -1
H H2A_2 -0.23627 0.25624 0.362548 0.194 Uiso calc U P R 0.5 A -1
H H2B_2 -0.118659 0.31247 0.354763 0.194 Uiso calc U P R 0.5 A -1
H H2C_2 -0.158992 0.127919 0.33698 0.194 Uiso calc U P R 0.5 A -1
O O1_2 -0.1288(8) 0.1592(15) 0.4143(4) 0.148(3) Uani d U P D 0.5 A -1
C C4_2 -0.0016(12) -0.011(2) 0.5257(6) 0.122(3) Uani d U P D 0.5 A -1
H H4A_2 -0.075623 -0.050412 0.519502 0.146 Uiso calc U P R 0.5 A -1
H H4AB_2 -0.001523 0.100339 0.543342 0.146 Uiso calc U P R 0.5 A -1
C C5_2 0.0604(13) -0.1323(14) 0.5634(4) 0.100(3) Uani d U P D 0.5 A -1
C C6_2 0.0940(14) -0.250(2) 0.6471(5) 0.137(5) Uani d U P D 0.5 A -1
H H6A_2 0.072642 -0.243242 0.683632 0.165 Uiso calc U P R 0.5 A -1
H H6B_2 0.079734 -0.363603 0.632557 0.165 Uiso calc U P R 0.5 A -1
H H6C_2 0.169498 -0.226202 0.648417 0.165 Uiso calc U P R 0.5 A -1
O O3_2 0.0369(10) -0.1322(11) 0.6135(3) 0.131(3) Uani d U P D 0.5 A -1
O O4_2 0.1021(9) -0.2453(11) 0.5408(3) 0.138(3) Uani d U P D 0.5 A -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
O1 C9 . 1.363(3) ?
O1 C4 . 1.390(4) ?
N1 C8 . 1.316(4) ?
N1 C11 . 1.326(4) ?
C1 C6 . 1.363(6) ?
C1 C2 . 1.370(6) ?
C1 H1 . 0.93 ?
C2 C3 . 1.370(5) ?
C2 H2 . 0.93 ?
N2 C9 . 1.316(4) ?
N2 C8 . 1.342(4) ?
O2 C11 . 1.349(3) ?
O2 C12 . 1.396(3) ?
O3 C21 . 1.330(4) ?
O3 C22 . 1.427(4) ?
N3 C7 . 1.135(6) ?
C3 C4 . 1.374(5) ?
C3 H3 . 0.93 ?
C4 C5 . 1.381(5) ?
O4 C19 . 1.207(4) ?
C5 C6 . 1.401(5) ?
C5 C7 . 1.425(5) ?
O5 C19 . 1.334(4) ?
O5 C20 . 1.441(4) ?
C6 H6 . 0.93 ?
C8 H8 . 0.93 ?
C9 C10 . 1.374(4) ?
C10 C11 . 1.371(4) ?
C10 H10 . 0.93 ?
C12 C13 . 1.382(4) ?
C12 C17 . 1.385(4) ?
C13 C14 . 1.362(5) ?
C13 H13 . 0.93 ?
C14 C15 . 1.385(6) ?
C14 H14 . 0.93 ?
C15 C16 . 1.381(5) ?
C15 H15 . 0.93 ?
C16 C17 . 1.377(4) ?
C16 H16 . 0.93 ?
C17 C18 . 1.482(4) ?
C18 C21 . 1.339(5) ?
C18 C19 . 1.461(4) ?
C20 H20A . 0.96 ?
C20 H20B . 0.96 ?
C20 H20C . 0.96 ?
C21 H21 . 0.93 ?
C22 H22A . 0.96 ?
C22 H22B . 0.96 ?
C22 H22C . 0.96 ?
C1_2 O2_2 . 1.206(9) ?
C1_2 O1_2 . 1.301(9) ?
C1_2 C3_2 . 1.499(9) ?
C3_2 C4_2 . 1.440(9) ?
C3_2 H3A_2 . 0.97 ?
C3_2 H3AB_2 . 0.97 ?
C2_2 O1_2 . 1.342(9) ?
C2_2 H2A_2 . 0.96 ?
C2_2 H2B_2 . 0.96 ?
C2_2 H2C_2 . 0.96 ?
C4_2 C5_2 . 1.474(9) ?
C4_2 H4A_2 . 0.97 ?
C4_2 H4AB_2 . 0.97 ?
C5_2 O4_2 . 1.189(8) ?
C5_2 O3_2 . 1.286(8) ?
C6_2 O3_2 . 1.375(9) ?
C6_2 H6A_2 . 0.96 ?
C6_2 H6B_2 . 0.96 ?
C6_2 H6C_2 . 0.96 ?

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 C4 . . 119.0(2) ?
C8 N1 C11 . . 115.1(2) ?
C6 C1 C2 . . 120.7(3) ?
C6 C1 H1 . . 119.7 ?
C2 C1 H1 . . 119.7 ?
C3 C2 C1 . . 120.8(4) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C9 N2 C8 . . 113.9(3) ?
C11 O2 C12 . . 119.3(2) ?
C21 O3 C22 . . 116.4(3) ?
C2 C3 C4 . . 118.9(3) ?
C2 C3 H3 . . 120.5 ?
C4 C3 H3 . . 120.5 ?
C3 C4 C5 . . 121.3(3) ?
C3 C4 O1 . . 118.4(3) ?
C5 C4 O1 . . 120.1(3) ?
C4 C5 C6 . . 118.6(3) ?
C4 C5 C7 . . 120.5(3) ?
C6 C5 C7 . . 120.8(3) ?
C19 O5 C20 . . 116.1(3) ?
C1 C6 C5 . . 119.6(4) ?
C1 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
N3 C7 C5 . . 178.9(5) ?
N1 C8 N2 . . 127.9(3) ?
N1 C8 H8 . . 116.1 ?
N2 C8 H8 . . 116.1 ?
N2 C9 O1 . . 119.0(3) ?
N2 C9 C10 . . 124.5(3) ?
O1 C9 C10 . . 116.4(2) ?
C11 C10 C9 . . 115.1(3) ?
C11 C10 H10 . . 122.4 ?
C9 C10 H10 . . 122.4 ?
N1 C11 O2 . . 112.7(2) ?
N1 C11 C10 . . 123.4(3) ?
O2 C11 C10 . . 123.9(3) ?
C13 C12 C17 . . 122.0(3) ?
C13 C12 O2 . . 117.7(3) ?
C17 C12 O2 . . 120.1(3) ?
C14 C13 C12 . . 119.5(3) ?
C14 C13 H13 . . 120.3 ?
C12 C13 H13 . . 120.3 ?
C13 C14 C15 . . 120.2(3) ?
C13 C14 H14 . . 119.9 ?
C15 C14 H14 . . 119.9 ?
C16 C15 C14 . . 119.2(3) ?
C16 C15 H15 . . 120.4 ?
C14 C15 H15 . . 120.4 ?
C17 C16 C15 . . 121.9(3) ?
C17 C16 H16 . . 119.0 ?
C15 C16 H16 . . 119.0 ?
C16 C17 C12 . . 117.1(3) ?
C16 C17 C18 . . 122.0(3) ?
C12 C17 C18 . . 120.9(3) ?
C21 C18 C19 . . 116.8(3) ?
C21 C18 C17 . . 121.4(3) ?
C19 C18 C17 . . 121.8(3) ?
O4 C19 O5 . . 122.1(3) ?
O4 C19 C18 . . 125.8(3) ?
O5 C19 C18 . . 112.1(3) ?
O5 C20 H20A . . 109.5 ?
O5 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
O5 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
O3 C21 C18 . . 121.6(3) ?
O3 C21 H21 . . 119.2 ?
C18 C21 H21 . . 119.2 ?
O3 C22 H22A . . 109.5 ?
O3 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O3 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
O2_2 C1_2 O1_2 . . 118.4(12) ?
O2_2 C1_2 C3_2 . . 94.5(10) ?
O1_2 C1_2 C3_2 . . 146.4(12) ?
C4_2 C3_2 C1_2 . . 115.9(10) ?
C4_2 C3_2 H3A_2 . . 108.3 ?
C1_2 C3_2 H3A_2 . . 108.3 ?
C4_2 C3_2 H3AB_2 . . 108.3 ?
C1_2 C3_2 H3AB_2 . . 108.3 ?
H3A_2 C3_2 H3AB_2 . . 107.4 ?
O1_2 C2_2 H2A_2 . . 109.5 ?
O1_2 C2_2 H2B_2 . . 109.5 ?
H2A_2 C2_2 H2B_2 . . 109.5 ?
O1_2 C2_2 H2C_2 . . 109.5 ?
H2A_2 C2_2 H2C_2 . . 109.5 ?
H2B_2 C2_2 H2C_2 . . 109.5 ?
C1_2 O1_2 C2_2 . . 124.6(12) ?
C3_2 C4_2 C5_2 . . 113.9(10) ?
C3_2 C4_2 H4A_2 . . 108.8 ?
C5_2 C4_2 H4A_2 . . 108.8 ?
C3_2 C4_2 H4AB_2 . . 108.8 ?
C5_2 C4_2 H4AB_2 . . 108.8 ?
H4A_2 C4_2 H4AB_2 . . 107.7 ?
O4_2 C5_2 O3_2 . . 126.7(9) ?
O4_2 C5_2 C4_2 . . 114.4(11) ?
O3_2 C5_2 C4_2 . . 115.5(10) ?
O3_2 C6_2 H6A_2 . . 109.5 ?
O3_2 C6_2 H6B_2 . . 109.5 ?
H6A_2 C6_2 H6B_2 . . 109.5 ?
O3_2 C6_2 H6C_2 . . 109.5 ?
H6A_2 C6_2 H6C_2 . . 109.5 ?
H6B_2 C6_2 H6C_2 . . 109.5 ?
C5_2 O3_2 C6_2 . . 113.9(10) ?

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
C6 C1 C2 C3 . . . . 0.8(6) ?
C1 C2 C3 C4 . . . . 0.4(5) ?
C2 C3 C4 C5 . . . . -1.7(5) ?
C2 C3 C4 O1 . . . . -176.7(3) ?
C9 O1 C4 C3 . . . . -104.7(3) ?
C9 O1 C4 C5 . . . . 80.2(4) ?
C3 C4 C5 C6 . . . . 1.7(5) ?
O1 C4 C5 C6 . . . . 176.6(3) ?
C3 C4 C5 C7 . . . . -178.8(3) ?
O1 C4 C5 C7 . . . . -3.9(5) ?
C2 C1 C6 C5 . . . . -0.8(6) ?
C4 C5 C6 C1 . . . . -0.4(5) ?
C7 C5 C6 C1 . . . . -179.9(4) ?
C11 N1 C8 N2 . . . . -1.9(5) ?
C9 N2 C8 N1 . . . . 1.2(5) ?
C8 N2 C9 O1 . . . . -179.2(3) ?
C8 N2 C9 C10 . . . . 1.2(5) ?
C4 O1 C9 N2 . . . . -1.0(4) ?
C4 O1 C9 C10 . . . . 178.6(3) ?
N2 C9 C10 C11 . . . . -2.6(5) ?
O1 C9 C10 C11 . . . . 177.8(3) ?
C8 N1 C11 O2 . . . . 179.1(3) ?
C8 N1 C11 C10 . . . . 0.2(5) ?
C12 O2 C11 N1 . . . . 172.0(3) ?
C12 O2 C11 C10 . . . . -9.2(4) ?
C9 C10 C11 N1 . . . . 1.8(5) ?
C9 C10 C11 O2 . . . . -177.0(3) ?
C11 O2 C12 C13 . . . . -95.8(3) ?
C11 O2 C12 C17 . . . . 88.7(3) ?
C17 C12 C13 C14 . . . . 0.1(5) ?
O2 C12 C13 C14 . . . . -175.4(3) ?
C12 C13 C14 C15 . . . . 0.8(5) ?
C13 C14 C15 C16 . . . . -1.1(5) ?
C14 C15 C16 C17 . . . . 0.5(5) ?
C15 C16 C17 C12 . . . . 0.3(5) ?
C15 C16 C17 C18 . . . . -176.9(3) ?
C13 C12 C17 C16 . . . . -0.6(4) ?
O2 C12 C17 C16 . . . . 174.7(3) ?
C13 C12 C17 C18 . . . . 176.7(3) ?
O2 C12 C17 C18 . . . . -8.0(4) ?
C16 C17 C18 C21 . . . . 75.0(4) ?
C12 C17 C18 C21 . . . . -102.1(4) ?
C16 C17 C18 C19 . . . . -102.0(4) ?
C12 C17 C18 C19 . . . . 80.9(4) ?
C20 O5 C19 O4 . . . . -2.7(5) ?
C20 O5 C19 C18 . . . . 176.1(3) ?
C21 C18 C19 O4 . . . . 9.2(5) ?
C17 C18 C19 O4 . . . . -173.7(3) ?
C21 C18 C19 O5 . . . . -169.5(3) ?
C17 C18 C19 O5 . . . . 7.6(4) ?
C22 O3 C21 C18 . . . . 170.2(3) ?
C19 C18 C21 O3 . . . . 176.5(3) ?
C17 C18 C21 O3 . . . . -0.6(5) ?
O2_2 C1_2 C3_2 C4_2 . . . . -178.9(13) ?
O1_2 C1_2 C3_2 C4_2 . . . . -11.(3) ?
O2_2 C1_2 O1_2 C2_2 . . . . -5.(2) ?
C3_2 C1_2 O1_2 C2_2 . . . . -171.(3) ?
C1_2 C3_2 C4_2 C5_2 . . . . 167.5(19) ?
C3_2 C4_2 C5_2 O4_2 . . . . -29.8(18) ?
C3_2 C4_2 C5_2 O3_2 . . . . 169.6(12) ?
O4_2 C5_2 O3_2 C6_2 . . . . 20.(3) ?
C4_2 C5_2 O3_2 C6_2 . . . . 178.1(14) ?

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
C10 H10 O3 . 0.93 2.61 3.206(4) 122.6 ?
C20 H20A O4 2_546 0.96 2.65 3.569(5) 159.7 ?
C22 H22B O2 1_565 0.96 2.61 3.487(4) 151.8 ?
C22 H22C O4 2_556 0.96 2.49 3.423(5) 164.7 ?
C4_2 H4AB_2 N3 . 0.97 2.63 3.405(18) 136.9 ?

####################################################################### 
# 
# 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_SC213_MJZ_4_18
_database_code_depnum_ccdc_archive 'CCDC 1952005'
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-04-30 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24.01 H21.02 Cl2.01 N3 O5'
_chemical_formula_iupac          ?
_chemical_formula_weight         502.83

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.3790(6)
_cell_length_b                   7.8469(3)
_cell_length_c                   24.9711(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.568(3)
_cell_angle_gamma                90
_cell_volume                     2384.47(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6092
_cell_measurement_theta_min      3.6010
_cell_measurement_theta_max      59.0475
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1041

_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            15570
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         59.25
_diffrn_reflns_theta_full        59.25
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27

_refine_special_details          
;
;

_reflns_number_total             3417
_reflns_number_gt                2268
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1701
_refine_ls_R_factor_gt           0.1356
_refine_ls_wR_factor_gt          0.3600
_refine_ls_wR_factor_ref         0.3902
_refine_ls_goodness_of_fit_ref   1.422
_refine_ls_restrained_S_all      1.497
_refine_ls_number_reflns         3417
_refine_ls_number_parameters     365
_refine_ls_number_restraints     92
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.952
_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'
Cl Cl 0.3639 0.7018 '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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_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
Cl Cl1 0.1704(8) 0.4365(12) 0.5919(4) 0.140(3) Uani d U P D 0.5 A -1
C C22 0.064(2) 0.600(3) 0.5757(11) 0.113(3) Uani d U P D 0.5 A -1
H H22A 0.103625 0.707528 0.57164 0.135 Uiso calc U P R 0.5 A -1
H H22B 0.023072 0.571242 0.538936 0.135 Uiso calc U P R 0.5 A -1
C C23 -0.0307(16) 0.649(3) 0.6126(8) 0.107(3) Uani d U P D 0.5 A -1
H H23A -0.065156 0.549326 0.627125 0.128 Uiso calc U P R 0.5 A -1
H H23B -0.086446 0.732125 0.595261 0.128 Uiso calc U P R 0.5 A -1
Cl Cl2 0.0838(6) 0.7421(9) 0.6599(3) 0.115(2) Uani d U P D 0.5 A -1
Cl Cl1A -0.1571(12) 0.3549(18) 0.3858(6) 0.211(5) Uani d U P D 0.505(8) B -2
C C22A -0.085(3) 0.445(5) 0.4473(9) 0.162(5) Uani d U P D 0.505(8) B -2
H H22C -0.018758 0.489496 0.435087 0.194 Uiso calc U P R 0.505(8) B -2
H H22D -0.130301 0.548202 0.450023 0.194 Uiso calc U P R 0.505(8) B -2
C C23A -0.039(3) 0.411(4) 0.5077(8) 0.156(5) Uani d U P D 0.505(8) B -2
H H23C 0.040913 0.419478 0.509248 0.187 Uiso calc U P R 0.505(8) B -2
H H23D -0.053849 0.287939 0.511032 0.187 Uiso calc U P R 0.505(8) B -2
Cl Cl2A -0.0540(5) 0.4894(9) 0.5725(2) 0.102(2) Uani d U P D 0.505(8) B -2
N N1 0.135(4) 0.152(6) 0.5486(15) 0.092(7) Uani d U P D 0.34(4) C 1
O O4 0.320(2) 0.493(4) 0.7648(15) 0.065(6) Uani d U P D 0.34(4) C 1
N N1A 0.1271(18) 0.075(4) 0.5530(7) 0.094(5) Uani d U P D 0.66(4) C 4
O O4A 0.3004(8) 0.531(2) 0.7419(9) 0.061(4) Uani d U P D 0.66(4) C 4
O O1 0.3908(4) 0.1372(5) 0.51627(19) 0.0492(14) Uani d . . . 1.0 . .
O O2 0.5074(4) 0.6087(5) 0.62965(19) 0.0443(13) Uani d . . . 1.0 . .
C C21 0.3718(8) -0.0180(11) 0.6583(4) 0.070(3) Uani d . . . 1.0 . .
H H21A 0.319524 0.02035 0.626227 0.105 Uiso calc U . R 1.0 . .
H H21B 0.331705 -0.052949 0.686844 0.105 Uiso calc U . R 1.0 . .
H H21C 0.413982 -0.114926 0.648278 0.105 Uiso calc U . R 1.0 . .
C C26 0.1700(8) 0.0702(16) 0.5146(4) 0.081(3) Uani d . . D 1.0 . .
O O3 0.4674(4) 0.6480(7) 0.7629(2) 0.0602(16) Uani d . . . 1.0 . .
O O5 0.4456(4) 0.1190(6) 0.6781(2) 0.0556(14) Uani d . . . 1.0 . .
N N2 0.3345(5) 0.4112(7) 0.4900(2) 0.0465(16) Uani d . . . 1.0 . .
N N3 0.3938(5) 0.6412(7) 0.5498(3) 0.0482(16) Uani d . . . 1.0 . .
C C1 0.2177(7) 0.0390(10) 0.4681(3) 0.056(2) Uani d . . D 1.0 . .
C C2 0.1535(8) -0.0314(12) 0.4204(4) 0.066(2) Uani d . . . 1.0 . .
H H2 0.078529 -0.059386 0.419349 0.079 Uiso calc U . R 1.0 . .
C C3 0.2012(8) -0.0585(11) 0.3757(4) 0.064(2) Uani d . . . 1.0 . .
H H3 0.158176 -0.103011 0.343285 0.077 Uiso calc U . R 1.0 . .
C C4 0.3101(7) -0.0223(9) 0.3772(3) 0.055(2) Uani d . . . 1.0 . .
H H4 0.341828 -0.045209 0.346058 0.066 Uiso calc U . R 1.0 . .
C C5 0.3749(6) 0.0473(9) 0.4234(3) 0.0450(18) Uani d . . . 1.0 . .
H H5 0.450313 0.072086 0.424234 0.054 Uiso calc U . R 1.0 . .
C C6 0.3278(6) 0.0789(9) 0.4674(3) 0.0436(18) Uani d . . . 1.0 . .
C C7 0.3939(6) 0.3089(8) 0.5264(3) 0.0372(16) Uani d . . . 1.0 . .
C C8 0.4571(5) 0.3607(8) 0.5734(3) 0.0397(17) Uani d . . . 1.0 . .
H H8 0.501062 0.284249 0.597667 0.048 Uiso calc U . R 1.0 . .
C C9 0.4532(5) 0.5331(8) 0.5834(3) 0.0371(16) Uani d . . . 1.0 . .
C C10 0.3393(6) 0.5730(9) 0.5046(3) 0.050(2) Uani d . . . 1.0 . .
H H10 0.298418 0.64995 0.479272 0.061 Uiso calc U . R 1.0 . .
C C11 0.5930(6) 0.5175(8) 0.6633(3) 0.0406(17) Uani d . . . 1.0 . .
C C12 0.6970(6) 0.5363(9) 0.6529(3) 0.0442(18) Uani d . . . 1.0 . .
H H12 0.709901 0.603226 0.623013 0.053 Uiso calc U . R 1.0 . .
C C13 0.7821(6) 0.4571(10) 0.6863(3) 0.0503(19) Uani d . . . 1.0 . .
H H13 0.85463 0.467971 0.679305 0.06 Uiso calc U . R 1.0 . .
C C14 0.7636(6) 0.3619(10) 0.7300(3) 0.0479(19) Uani d . . . 1.0 . .
H H14 0.823154 0.310321 0.753863 0.058 Uiso calc U . R 1.0 . .
C C15 0.6565(6) 0.3421(9) 0.7387(3) 0.0475(19) Uani d . . . 1.0 . .
H H15 0.643316 0.274226 0.768326 0.057 Uiso calc U . R 1.0 . .
C C16 0.5694(6) 0.4187(8) 0.7054(3) 0.0388(16) Uani d . . . 1.0 . .
C C17 0.4559(6) 0.3955(9) 0.7147(3) 0.0479(18) Uani d . . D 1.0 . .
C C18 0.3986(7) 0.5214(9) 0.7430(4) 0.054(2) Uani d . . D 1.0 . .
C C19 0.4211(8) 0.7700(14) 0.7954(5) 0.090(4) Uani d . . . 1.0 . .
H H19A 0.471956 0.865834 0.80443 0.135 Uiso calc U . R 1.0 . .
H H19B 0.408781 0.715421 0.829106 0.135 Uiso calc U . R 1.0 . .
H H19C 0.350972 0.811839 0.774905 0.135 Uiso calc U . R 1.0 . .
C C20 0.3997(6) 0.2480(9) 0.7016(3) 0.0494(19) Uani d . . . 1.0 . .
H H20 0.327557 0.235797 0.709064 0.059 Uiso calc U . R 1.0 . .


_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
Cl1 C22 . 1.829(17) ?
C22 C23 . 1.665(18) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 Cl2 . 1.824(17) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
Cl1A C22A . 1.776(18) ?
C22A C23A . 1.536(19) ?
C22A H22C . 0.99 ?
C22A H22D . 0.99 ?
C23A Cl2A . 1.770(18) ?
C23A H23C . 0.99 ?
C23A H23D . 0.99 ?
N1 C26 . 1.207(18) ?
O4 C18 . 1.214(16) ?
N1A C26 . 1.179(14) ?
O4A C18 . 1.214(12) ?
O1 C7 . 1.370(8) ?
O1 C6 . 1.399(8) ?
O2 C9 . 1.360(8) ?
O2 C11 . 1.419(8) ?
C21 O5 . 1.438(9) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C26 C1 . 1.418(13) ?
O3 C18 . 1.343(9) ?
O3 C19 . 1.441(10) ?
O5 C20 . 1.347(9) ?
N2 C10 . 1.318(9) ?
N2 C7 . 1.329(8) ?
N3 C9 . 1.318(9) ?
N3 C10 . 1.319(9) ?
C1 C6 . 1.401(11) ?
C1 C2 . 1.417(11) ?
C2 C3 . 1.370(14) ?
C2 H2 . 0.95 ?
C3 C4 . 1.372(13) ?
C3 H3 . 0.95 ?
C4 C5 . 1.392(10) ?
C4 H4 . 0.95 ?
C5 C6 . 1.357(11) ?
C5 H5 . 0.95 ?
C7 C8 . 1.348(9) ?
C8 C9 . 1.378(9) ?
C8 H8 . 0.95 ?
C10 H10 . 0.95 ?
C11 C12 . 1.367(10) ?
C11 C16 . 1.380(10) ?
C12 C13 . 1.367(10) ?
C12 H12 . 0.95 ?
C13 C14 . 1.375(11) ?
C13 H13 . 0.95 ?
C14 C15 . 1.391(11) ?
C14 H14 . 0.95 ?
C15 C16 . 1.374(10) ?
C15 H15 . 0.95 ?
C16 C17 . 1.477(10) ?
C17 C20 . 1.359(10) ?
C17 C18 . 1.471(11) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20 . 0.95 ?

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
C23 C22 Cl1 . . 126.2(18) ?
C23 C22 H22A . . 105.8 ?
Cl1 C22 H22A . . 105.8 ?
C23 C22 H22B . . 105.8 ?
Cl1 C22 H22B . . 105.8 ?
H22A C22 H22B . . 106.2 ?
C22 C23 Cl2 . . 84.7(14) ?
C22 C23 H23A . . 114.5 ?
Cl2 C23 H23A . . 114.5 ?
C22 C23 H23B . . 114.5 ?
Cl2 C23 H23B . . 114.5 ?
H23A C23 H23B . . 111.6 ?
C23A C22A Cl1A . . 145.(3) ?
C23A C22A H22C . . 100.7 ?
Cl1A C22A H22C . . 100.7 ?
C23A C22A H22D . . 100.7 ?
Cl1A C22A H22D . . 100.7 ?
H22C C22A H22D . . 104.4 ?
C22A C23A Cl2A . . 139.(3) ?
C22A C23A H23C . . 102.3 ?
Cl2A C23A H23C . . 102.3 ?
C22A C23A H23D . . 102.3 ?
Cl2A C23A H23D . . 102.3 ?
H23C C23A H23D . . 104.9 ?
C7 O1 C6 . . 118.4(5) ?
C9 O2 C11 . . 118.7(5) ?
O5 C21 H21A . . 109.5 ?
O5 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O5 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N1A C26 C1 . . 171.6(18) ?
N1 C26 C1 . . 158.(2) ?
C18 O3 C19 . . 114.1(6) ?
C20 O5 C21 . . 114.8(7) ?
C10 N2 C7 . . 113.8(6) ?
C9 N3 C10 . . 115.0(6) ?
C6 C1 C2 . . 118.3(8) ?
C6 C1 C26 . . 121.6(7) ?
C2 C1 C26 . . 120.2(8) ?
C3 C2 C1 . . 119.1(9) ?
C3 C2 H2 . . 120.5 ?
C1 C2 H2 . . 120.5 ?
C2 C3 C4 . . 120.9(8) ?
C2 C3 H3 . . 119.5 ?
C4 C3 H3 . . 119.5 ?
C3 C4 C5 . . 121.2(8) ?
C3 C4 H4 . . 119.4 ?
C5 C4 H4 . . 119.4 ?
C6 C5 C4 . . 118.4(7) ?
C6 C5 H5 . . 120.8 ?
C4 C5 H5 . . 120.8 ?
C5 C6 O1 . . 120.8(7) ?
C5 C6 C1 . . 122.2(7) ?
O1 C6 C1 . . 116.8(7) ?
N2 C7 C8 . . 124.9(6) ?
N2 C7 O1 . . 118.3(6) ?
C8 C7 O1 . . 116.7(6) ?
C7 C8 C9 . . 114.8(6) ?
C7 C8 H8 . . 122.6 ?
C9 C8 H8 . . 122.6 ?
N3 C9 O2 . . 113.0(5) ?
N3 C9 C8 . . 123.4(6) ?
O2 C9 C8 . . 123.7(6) ?
N2 C10 N3 . . 128.1(6) ?
N2 C10 H10 . . 116.0 ?
N3 C10 H10 . . 116.0 ?
C12 C11 C16 . . 123.0(6) ?
C12 C11 O2 . . 117.4(6) ?
C16 C11 O2 . . 119.6(6) ?
C11 C12 C13 . . 118.8(7) ?
C11 C12 H12 . . 120.6 ?
C13 C12 H12 . . 120.6 ?
C12 C13 C14 . . 120.6(8) ?
C12 C13 H13 . . 119.7 ?
C14 C13 H13 . . 119.7 ?
C13 C14 C15 . . 119.1(7) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
C16 C15 C14 . . 121.4(7) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C11 . . 117.0(7) ?
C15 C16 C17 . . 121.0(7) ?
C11 C16 C17 . . 122.0(6) ?
C20 C17 C18 . . 114.7(7) ?
C20 C17 C16 . . 121.8(6) ?
C18 C17 C16 . . 123.3(6) ?
O4A C18 O3 . . 121.9(9) ?
O4 C18 O3 . . 118.1(16) ?
O4A C18 C17 . . 126.8(9) ?
O4 C18 C17 . . 126.0(14) ?
O3 C18 C17 . . 110.2(7) ?
O3 C19 H19A . . 109.5 ?
O3 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
O3 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O5 C20 C17 . . 120.5(7) ?
O5 C20 H20 . . 119.8 ?
C17 C20 H20 . . 119.8 ?

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
Cl1 C22 C23 Cl2 . . . . 72.(2) ?
Cl1A C22A C23A Cl2A . . . . -121.(5) ?
N1 C26 C1 C6 . . . . 69.(7) ?
N1 C26 C1 C2 . . . . -110.(7) ?
C6 C1 C2 C3 . . . . 0.3(12) ?
C26 C1 C2 C3 . . . . 179.2(9) ?
C1 C2 C3 C4 . . . . 1.6(13) ?
C2 C3 C4 C5 . . . . -1.8(12) ?
C3 C4 C5 C6 . . . . 0.0(11) ?
C4 C5 C6 O1 . . . . 175.4(6) ?
C4 C5 C6 C1 . . . . 2.0(11) ?
C7 O1 C6 C5 . . . . 96.4(8) ?
C7 O1 C6 C1 . . . . -89.9(8) ?
C2 C1 C6 C5 . . . . -2.1(11) ?
C26 C1 C6 C5 . . . . 179.0(9) ?
C2 C1 C6 O1 . . . . -175.8(7) ?
C26 C1 C6 O1 . . . . 5.3(12) ?
C10 N2 C7 C8 . . . . -2.1(11) ?
C10 N2 C7 O1 . . . . 177.2(7) ?
C6 O1 C7 N2 . . . . 1.9(10) ?
C6 O1 C7 C8 . . . . -178.7(7) ?
N2 C7 C8 C9 . . . . 2.8(11) ?
O1 C7 C8 C9 . . . . -176.5(6) ?
C10 N3 C9 O2 . . . . -179.6(7) ?
C10 N3 C9 C8 . . . . -1.5(11) ?
C11 O2 C9 N3 . . . . -165.7(6) ?
C11 O2 C9 C8 . . . . 16.2(10) ?
C7 C8 C9 N3 . . . . -0.9(11) ?
C7 C8 C9 O2 . . . . 177.1(6) ?
C7 N2 C10 N3 . . . . -0.7(12) ?
C9 N3 C10 N2 . . . . 2.4(13) ?
C9 O2 C11 C12 . . . . 90.0(7) ?
C9 O2 C11 C16 . . . . -91.7(8) ?
C16 C11 C12 C13 . . . . -1.5(10) ?
O2 C11 C12 C13 . . . . 176.7(6) ?
C11 C12 C13 C14 . . . . -0.8(10) ?
C12 C13 C14 C15 . . . . 2.2(11) ?
C13 C14 C15 C16 . . . . -1.5(11) ?
C14 C15 C16 C11 . . . . -0.7(10) ?
C14 C15 C16 C17 . . . . 179.4(7) ?
C12 C11 C16 C15 . . . . 2.2(10) ?
O2 C11 C16 C15 . . . . -176.0(6) ?
C12 C11 C16 C17 . . . . -177.9(6) ?
O2 C11 C16 C17 . . . . 3.9(9) ?
C15 C16 C17 C20 . . . . -75.1(10) ?
C11 C16 C17 C20 . . . . 105.0(9) ?
C15 C16 C17 C18 . . . . 99.2(9) ?
C11 C16 C17 C18 . . . . -80.7(9) ?
C19 O3 C18 O4A . . . . 16.1(18) ?
C19 O3 C18 O4 . . . . -20.(2) ?
C19 O3 C18 C17 . . . . -174.9(8) ?
C20 C17 C18 O4A . . . . -22.9(19) ?
C16 C17 C18 O4A . . . . 162.4(16) ?
C20 C17 C18 O4 . . . . 16.(3) ?
C16 C17 C18 O4 . . . . -159.(3) ?
C20 C17 C18 O3 . . . . 168.8(7) ?
C16 C17 C18 O3 . . . . -5.8(10) ?
C21 O5 C20 C17 . . . . -170.3(8) ?
C18 C17 C20 O5 . . . . -176.6(7) ?
C16 C17 C20 O5 . . . . -1.8(12) ?

