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

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

data_comp8
_audit_block_doi                 10.5517/cc609j0
_database_code_depnum_ccdc_archive 'CCDC 179041'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/S0040-4020(02)00445-3 2002
_audit_update_record             
;
2002-02-06 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;

_chemical_name_systematic        
; 
3-Diethylamino-4-(4-methoxyphenyl)-1,1-dioxo-1,4-dihydro
-1 lambda[6]-[1,2] thiazete-4-carbonitrile       
;
_chemical_formula_moiety         'C14 H17 N3 O3 S'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C14 H17 N3 O3 S'
_chemical_formula_weight         307.37
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   8.6380(10)
_cell_length_b                   13.3750(10)
_cell_length_c                   13.2040(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.700(10)
_cell_angle_gamma                90.00
_cell_volume                     1520.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    46
_cell_measurement_theta_min      5.
_cell_measurement_theta_max      24.

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoKa
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10474
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         37.02
_reflns_number_total             2676
_reflns_number_observed          2034
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'Siemens SHELXTL'

_refine_special_details          
; 
Refinement on F² for ALL reflections except for 0 with very negative F² 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F², conventional R-factors R 
are based on F, with F set to zero for negative F². The observed criterion 
of F² > 2sigma(F²) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F² are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      
'calc w=1/[s^2^(Fo^2^)+( 0.0472P)^2^+0.3871P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2676
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_obs          0.0352
_refine_ls_wR_factor_all         0.0975
_refine_ls_wR_factor_obs         0.0841
_refine_ls_goodness_of_fit_all   1.044
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_restrained_S_all      1.044
_refine_ls_restrained_S_obs      1.050
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.16791(6) 0.44016(4) 0.21012(4) 0.0423(2) Uani 1 d . .
N1 N 0.4666(2) 0.31704(12) 0.09566(12) 0.0388(4) Uani 1 d . .
N2 N 0.3499(2) 0.40215(13) 0.22643(12) 0.0441(4) Uani 1 d . .
N3 N 0.1717(2) 0.49736(14) -0.06670(15) 0.0564(5) Uani 1 d . .
O1 O -0.2198(2) 0.04192(12) 0.02940(13) 0.0648(5) Uani 1 d . .
O2 O 0.0687(2) 0.39054(12) 0.27485(11) 0.0568(4) Uani 1 d . .
O3 O 0.1571(2) 0.54640(11) 0.20049(12) 0.0550(4) Uani 1 d . .
C1 C -0.2212(4) -0.0350(2) 0.1042(3) 0.0763(9) Uani 1 d . .
C2 C -0.1120(2) 0.11604(15) 0.0450(2) 0.0432(5) Uani 1 d . .
C3 C 0.0065(3) 0.1174(2) 0.1221(2) 0.0451(5) Uani 1 d . .
C4 C 0.1036(3) 0.1996(2) 0.1324(2) 0.0422(5) Uani 1 d . .
C5 C -0.1281(2) 0.1947(2) -0.0241(2) 0.0417(5) Uani 1 d . .
C6 C -0.0319(2) 0.2766(2) -0.01238(15) 0.0375(4) Uani 1 d . .
C7 C 0.0841(2) 0.28061(14) 0.06727(14) 0.0345(4) Uani 1 d . .
C8 C 0.1834(2) 0.37283(14) 0.08525(14) 0.0353(4) Uani 1 d . .
C9 C 0.3485(2) 0.36021(14) 0.13531(14) 0.0364(4) Uani 1 d . .
C10 C 0.1755(2) 0.4424(2) -0.00085(15) 0.0391(5) Uani 1 d . .
C11 C 0.6165(3) 0.3093(2) 0.1569(2) 0.0497(6) Uani 1 d . .
C12 C 0.6240(4) 0.2196(3) 0.2241(3) 0.0809(10) Uani 1 d . .
C13 C 0.4547(3) 0.2760(2) -0.0080(2) 0.0473(5) Uani 1 d . .
C14 C 0.5234(3) 0.3450(2) -0.0832(2) 0.0603(7) Uani 1 d . .
H6 H -0.0448(24) 0.3286(16) -0.0573(16) 0.045(6) Uiso 1 d . .
H13A H 0.3458(25) 0.2636(15) -0.0276(15) 0.043(6) Uiso 1 d . .
H13B H 0.5093(26) 0.2133(19) -0.0052(17) 0.055(7) Uiso 1 d . .
H5 H -0.2089(26) 0.1914(15) -0.0776(16) 0.048(6) Uiso 1 d . .
H4 H 0.1802(26) 0.2010(16) 0.1836(17) 0.052(6) Uiso 1 d . .
H11A H 0.6984(31) 0.3050(19) 0.1103(19) 0.074(8) Uiso 1 d . .
H14A H 0.6363(34) 0.3581(19) -0.0613(20) 0.076(8) Uiso 1 d . .
H11B H 0.6335(27) 0.3727(19) 0.1938(18) 0.062(7) Uiso 1 d . .
H3 H 0.0251(26) 0.0625(18) 0.1665(18) 0.060(7) Uiso 1 d . .
H14B H 0.4613(32) 0.4103(22) -0.0917(20) 0.081(9) Uiso 1 d . .
H1A H -0.1221(44) -0.0773(27) 0.1068(27) 0.122(13) Uiso 1 d . .
H1B H -0.3170(41) -0.0694(27) 0.0801(26) 0.113(12) Uiso 1 d . .
H1C H -0.2420(37) -0.0013(23) 0.1761(27) 0.103(11) Uiso 1 d . .
H14C H 0.5190(32) 0.3121(21) -0.1465(23) 0.087(9) Uiso 1 d . .
H12A H 0.5451(40) 0.2232(24) 0.2711(25) 0.106(11) Uiso 1 d . .
H12B H 0.7185(42) 0.2151(27) 0.2573(25) 0.108(12) Uiso 1 d . .
H12C H 0.6017(45) 0.1589(30) 0.1861(30) 0.124(16) Uiso 1 d . .


_geom_special_details            
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.423(2) . ?
S1 O3 1.429(2) . ?
S1 N2 1.650(2) . ?
S1 C8 1.893(2) . ?
S1 C9 2.192(2) . ?
N1 C9 1.317(2) . ?
N1 C13 1.470(3) . ?
N1 C11 1.473(3) . ?
N2 C9 1.327(2) . ?
N3 C10 1.137(3) . ?
O1 C2 1.365(2) . ?
O1 C1 1.428(3) . ?
C1 H1A 1.02(4) . ?
C1 H1B 0.98(4) . ?
C1 H1C 1.08(4) . ?
C2 C3 1.383(3) . ?
C2 C5 1.392(3) . ?
C3 C4 1.382(3) . ?
C3 H3 0.95(2) . ?
C4 C7 1.385(3) . ?
C4 H4 0.91(2) . ?
C5 C6 1.376(3) . ?
C5 H5 0.95(2) . ?
C6 C7 1.393(3) . ?
C6 H6 0.92(2) . ?
C7 C8 1.510(3) . ?
C8 C10 1.466(3) . ?
C8 C9 1.532(3) . ?
C11 C12 1.490(4) . ?
C11 H11A 0.98(3) . ?
C11 H11B 0.98(3) . ?
C12 H12A 0.96(4) . ?
C12 H12B 0.90(4) . ?
C12 H12C 0.97(4) . ?
C13 C14 1.513(3) . ?
C13 H13A 0.97(2) . ?
C13 H13B 0.96(2) . ?
C14 H14A 1.01(3) . ?
C14 H14B 1.03(3) . ?
C14 H14C 0.94(3) . ?

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
O2 S1 O3 118.61(10) . . ?
O2 S1 N2 113.10(10) . . ?
O3 S1 N2 111.88(10) . . ?
O2 S1 C8 112.96(9) . . ?
O3 S1 C8 113.85(9) . . ?
N2 S1 C8 80.37(8) . . ?
O2 S1 C9 121.94(9) . . ?
O3 S1 C9 119.26(8) . . ?
N2 S1 C9 37.12(7) . . ?
C8 S1 C9 43.28(8) . . ?
C9 N1 C13 122.4(2) . . ?
C9 N1 C11 119.2(2) . . ?
C13 N1 C11 118.4(2) . . ?
C9 N2 S1 94.24(13) . . ?
C2 O1 C1 117.6(2) . . ?
O1 C1 H1A 111.5(20) . . ?
O1 C1 H1B 99.7(21) . . ?
H1A C1 H1B 115.8(30) . . ?
O1 C1 H1C 108.6(17) . . ?
H1A C1 H1C 113.6(28) . . ?
H1B C1 H1C 106.6(26) . . ?
O1 C2 C3 125.2(2) . . ?
O1 C2 C5 114.8(2) . . ?
C3 C2 C5 120.0(2) . . ?
C4 C3 C2 119.3(2) . . ?
C4 C3 H3 119.1(14) . . ?
C2 C3 H3 121.6(14) . . ?
C3 C4 C7 121.3(2) . . ?
C3 C4 H4 119.4(14) . . ?
C7 C4 H4 119.4(14) . . ?
C6 C5 C2 120.1(2) . . ?
C6 C5 H5 121.3(13) . . ?
C2 C5 H5 118.6(13) . . ?
C5 C6 C7 120.4(2) . . ?
C5 C6 H6 119.5(13) . . ?
C7 C6 H6 120.1(13) . . ?
C4 C7 C6 118.8(2) . . ?
C4 C7 C8 120.2(2) . . ?
C6 C7 C8 121.0(2) . . ?
C10 C8 C7 114.0(2) . . ?
C10 C8 C9 112.8(2) . . ?
C7 C8 C9 118.3(2) . . ?
C10 C8 S1 111.79(13) . . ?
C7 C8 S1 116.49(13) . . ?
C9 C8 S1 78.82(11) . . ?
N1 C9 N2 126.6(2) . . ?
N1 C9 C8 126.9(2) . . ?
N2 C9 C8 106.5(2) . . ?
N1 C9 S1 174.67(15) . . ?
N2 C9 S1 48.63(10) . . ?
C8 C9 S1 57.90(9) . . ?
N3 C10 C8 178.7(2) . . ?
N1 C11 C12 112.2(2) . . ?
N1 C11 H11A 107.9(15) . . ?
C12 C11 H11A 109.3(15) . . ?
N1 C11 H11B 107.4(14) . . ?
C12 C11 H11B 113.7(14) . . ?
H11A C11 H11B 106.0(20) . . ?
C11 C12 H12A 110.2(20) . . ?
C11 C12 H12B 109.8(23) . . ?
H12A C12 H12B 110.7(27) . . ?
C11 C12 H12C 111.7(23) . . ?
H12A C12 H12C 104.9(31) . . ?
H12B C12 H12C 109.4(33) . . ?
N1 C13 C14 112.5(2) . . ?
N1 C13 H13A 107.7(12) . . ?
C14 C13 H13A 110.7(12) . . ?
N1 C13 H13B 107.1(14) . . ?
C14 C13 H13B 109.8(13) . . ?
H13A C13 H13B 108.9(18) . . ?
C13 C14 H14A 109.8(15) . . ?
C13 C14 H14B 111.2(15) . . ?
H14A C14 H14B 111.5(22) . . ?
C13 C14 H14C 108.0(18) . . ?
H14A C14 H14C 107.7(22) . . ?
H14B C14 H14C 108.5(23) . . ?

_refine_diff_density_max         .193
_refine_diff_density_min         -.329
_refine_diff_density_rms         .042
####################################################################### 
# 
# 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_SJS_CH_9_211012
_database_code_depnum_ccdc_archive 'CCDC 2179042'
loop_
_audit_author_name
_audit_author_address
'Chunxue Zhao'
;Shenyang Pharmaceutical University
China
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H31 N O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         397.46
_chemical_absolute_configuration ad

_chemical_melting_point          ?

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

_cell_length_a                   9.2538(3)
_cell_length_b                   9.4315(3)
_cell_length_c                   11.3689(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.7140(10)
_cell_angle_gamma                90
_cell_volume                     987.32(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      3.9076
_cell_measurement_theta_max      72.5454
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             428

_exptl_absorpt_coefficient_mu    0.834
_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  0.87
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(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 PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            16388
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         72.54
_diffrn_reflns_theta_full        72.54
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             3850
_reflns_number_gt                3797
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0645
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_number_reflns         3850
_refine_ls_number_parameters     274
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+0.1317P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_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         0.163
_refine_diff_density_min         -0.155
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1736 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(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 V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 958)'
_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 O004 0.72554(14) 0.05111(14) 0.01589(11) 0.0258(3) Uani d . . . 1 . .
H H27 0.744(3) 0.132(3) 0.047(2) 0.036(6) Uiso d . . . 1 . .
H H26 0.697(3) 0.068(3) -0.057(3) 0.046(7) Uiso d . . . 1 . .
O O007 1.02647(16) 0.36790(17) -0.06472(13) 0.0338(3) Uani d . . . 1 . .
H H4 1.111(4) 0.409(4) -0.055(3) 0.062(10) Uiso d . . . 1 . .
H H3 1.043(3) 0.276(4) -0.067(3) 0.053(8) Uiso d . . . 1 . .
O O1 0.77412(13) 0.28952(13) 0.16692(10) 0.0224(2) Uani d . . . 1 . .
O O2 0.86786(13) 0.70964(14) 0.68558(10) 0.0241(3) Uani d . . . 1 . .
O O3 0.91377(12) 0.56083(14) 0.09127(11) 0.0255(3) Uani d . . . 1 . .
H H3A 0.959194 0.497258 0.05856 0.038 Uiso calc U . R 1 . .
O O4 0.53766(14) 0.94873(13) 0.18158(11) 0.0270(3) Uani d . . . 1 . .
H H4A 0.592682 0.979303 0.132851 0.041 Uiso calc U . R 1 . .
O O5 0.95679(12) 0.79694(13) 0.48983(10) 0.0228(3) Uani d . . . 1 . .
N N1 0.37360(14) 0.61869(14) 0.22362(11) 0.0175(3) Uani d . . . 1 . .
C C1 0.7899(2) 0.2030(2) 0.27091(16) 0.0275(4) Uani d . . . 1 . .
H H10 0.85316 0.25104 0.332744 0.041 Uiso calc U . R 1 . .
H H1 0.832871 0.11175 0.252412 0.041 Uiso calc U . R 1 . .
H H11 0.694306 0.187072 0.298762 0.041 Uiso calc U . R 1 . .
C C2 0.73143(17) 0.43185(16) 0.19140(13) 0.0182(3) Uani d . . . 1 . .
H H7 0.792296 0.466386 0.263305 0.022 Uiso calc U . R 1 . .
C C3 0.57100(16) 0.43922(17) 0.21470(13) 0.0174(3) Uani d . . . 1 . .
H H9 0.55333 0.375071 0.28069 0.021 Uiso calc U . R 1 . .
H H8 0.508824 0.408187 0.143446 0.021 Uiso calc U . R 1 . .
C C4 0.53259(16) 0.59221(16) 0.24607(13) 0.0159(3) Uani d . . . 1 . .
C C5 0.60752(17) 0.63068(16) 0.37000(13) 0.0162(3) Uani d . . . 1 . .
C C6 0.55950(16) 0.58287(16) 0.47617(13) 0.0174(3) Uani d . . . 1 . .
C C7 0.64614(18) 0.61052(17) 0.58296(14) 0.0188(3) Uani d . . . 1 . .
H H24 0.612859 0.58012 0.655229 0.023 Uiso calc U . R 1 . .
C C8 0.77766(17) 0.68027(17) 0.58599(13) 0.0182(3) Uani d . . . 1 . .
C C9 0.8282(2) 0.6567(2) 0.79475(15) 0.0324(4) Uani d . . . 1 . .
H H3B 0.731747 0.692569 0.808127 0.049 Uiso calc U . R 1 . .
H H2 0.899242 0.688229 0.859103 0.049 Uiso calc U . R 1 . .
H H25 0.826087 0.55288 0.792376 0.049 Uiso calc U . R 1 . .
C C10 0.42158(18) 0.49998(18) 0.48624(14) 0.0211(3) Uani d . . . 1 . .
H H22 0.40836 0.488664 0.571078 0.025 Uiso calc U . R 1 . .
H H23 0.433534 0.40406 0.453186 0.025 Uiso calc U . R 1 . .
C C11 0.28376(17) 0.56616(19) 0.42396(14) 0.0227(3) Uani d . . . 1 . .
H H4B 0.198016 0.524611 0.456673 0.027 Uiso calc U . R 1 . .
H H21 0.284118 0.669276 0.440271 0.027 Uiso calc U . R 1 . .
C C12 0.27039(17) 0.54270(18) 0.29068(14) 0.0217(3) Uani d . . . 1 . .
H H19 0.281015 0.439936 0.276014 0.026 Uiso calc U . R 1 . .
H H20 0.170947 0.570038 0.258504 0.026 Uiso calc U . R 1 . .
C C13 0.57819(16) 0.69106(17) 0.15126(13) 0.0170(3) Uani d . . . 1 . .
C C14 0.67526(18) 0.65774(17) 0.07792(13) 0.0191(3) Uani d . . . 1 . .
H H5 0.690392 0.722524 0.016346 0.023 Uiso calc U . R 1 . .
C C15 0.76312(17) 0.52320(17) 0.08632(14) 0.0195(3) Uani d . . . 1 . .
H H6 0.737586 0.467182 0.012494 0.023 Uiso calc U . R 1 . .
C C16 0.47619(18) 0.81740(17) 0.14082(13) 0.0195(3) Uani d . . . 1 . .
H H12 0.433013 0.827556 0.057057 0.023 Uiso calc U . R 1 . .
C C17 0.35789(17) 0.77331(17) 0.21881(14) 0.0207(3) Uani d . . . 1 . .
H H13 0.374896 0.815821 0.298606 0.025 Uiso calc U . R 1 . .
H H14 0.260264 0.801168 0.182656 0.025 Uiso calc U . R 1 . .
C C18 0.73970(16) 0.70502(16) 0.37502(13) 0.0166(3) Uani d . . . 1 . .
H H15 0.770957 0.740667 0.303608 0.02 Uiso calc U . R 1 . .
C C19 0.82594(17) 0.72835(16) 0.47944(14) 0.0178(3) Uani d . . . 1 . .
C C20 1.00625(19) 0.8499(2) 0.38377(16) 0.0275(4) Uani d . . . 1 . .
H H17 1.016687 0.771218 0.328972 0.041 Uiso calc U . R 1 . .
H H16 1.100386 0.896682 0.401981 0.041 Uiso calc U . R 1 . .
H H18 0.935741 0.918347 0.347287 0.041 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
O004 H27 . 0.85(3) ?
O004 H26 . 0.86(3) ?
O007 H4 . 0.87(4) ?
O007 H3 . 0.88(4) ?
O1 C1 . 1.432(2) ?
O1 C2 . 1.4344(19) ?
O2 C8 . 1.3664(19) ?
O2 C9 . 1.420(2) ?
O3 C15 . 1.4342(19) ?
O3 H3A . 0.84 ?
O4 C16 . 1.421(2) ?
O4 H4A . 0.84 ?
O5 C19 . 1.3676(19) ?
O5 C20 . 1.422(2) ?
N1 C17 . 1.466(2) ?
N1 C12 . 1.467(2) ?
N1 C4 . 1.4891(18) ?
C1 H10 . 0.98 ?
C1 H1 . 0.98 ?
C1 H11 . 0.98 ?
C2 C15 . 1.525(2) ?
C2 C3 . 1.535(2) ?
C2 H7 . 1.0 ?
C3 C4 . 1.536(2) ?
C3 H9 . 0.99 ?
C3 H8 . 0.99 ?
C4 C13 . 1.517(2) ?
C4 C5 . 1.550(2) ?
C5 C6 . 1.402(2) ?
C5 C18 . 1.406(2) ?
C6 C7 . 1.411(2) ?
C6 C10 . 1.511(2) ?
C7 C8 . 1.381(2) ?
C7 H24 . 0.95 ?
C8 C19 . 1.407(2) ?
C9 H3B . 0.98 ?
C9 H2 . 0.98 ?
C9 H25 . 0.98 ?
C10 C11 . 1.529(2) ?
C10 H22 . 0.99 ?
C10 H23 . 0.99 ?
C11 C12 . 1.524(2) ?
C11 H4B . 0.99 ?
C11 H21 . 0.99 ?
C12 H19 . 0.99 ?
C12 H20 . 0.99 ?
C13 C14 . 1.323(2) ?
C13 C16 . 1.517(2) ?
C14 C15 . 1.505(2) ?
C14 H5 . 0.95 ?
C15 H6 . 1.0 ?
C16 C17 . 1.533(2) ?
C16 H12 . 1.0 ?
C17 H13 . 0.99 ?
C17 H14 . 0.99 ?
C18 C19 . 1.381(2) ?
C18 H15 . 0.95 ?
C20 H17 . 0.98 ?
C20 H16 . 0.98 ?
C20 H18 . 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
H27 O004 H26 . . 105.(3) ?
H4 O007 H3 . . 107.(3) ?
C1 O1 C2 . . 112.36(12) ?
C8 O2 C9 . . 117.60(14) ?
C15 O3 H3A . . 109.5 ?
C16 O4 H4A . . 109.5 ?
C19 O5 C20 . . 116.73(13) ?
C17 N1 C12 . . 115.98(13) ?
C17 N1 C4 . . 105.42(12) ?
C12 N1 C4 . . 120.82(13) ?
O1 C1 H10 . . 109.5 ?
O1 C1 H1 . . 109.5 ?
H10 C1 H1 . . 109.5 ?
O1 C1 H11 . . 109.5 ?
H10 C1 H11 . . 109.5 ?
H1 C1 H11 . . 109.5 ?
O1 C2 C15 . . 107.38(12) ?
O1 C2 C3 . . 111.44(12) ?
C15 C2 C3 . . 111.98(13) ?
O1 C2 H7 . . 108.7 ?
C15 C2 H7 . . 108.7 ?
C3 C2 H7 . . 108.7 ?
C2 C3 C4 . . 109.42(12) ?
C2 C3 H9 . . 109.8 ?
C4 C3 H9 . . 109.8 ?
C2 C3 H8 . . 109.8 ?
C4 C3 H8 . . 109.8 ?
H9 C3 H8 . . 108.2 ?
N1 C4 C13 . . 96.62(12) ?
N1 C4 C3 . . 111.42(12) ?
C13 C4 C3 . . 108.98(12) ?
N1 C4 C5 . . 117.48(12) ?
C13 C4 C5 . . 111.79(12) ?
C3 C4 C5 . . 109.75(12) ?
C6 C5 C18 . . 118.33(14) ?
C6 C5 C4 . . 123.77(14) ?
C18 C5 C4 . . 117.53(12) ?
C5 C6 C7 . . 118.67(14) ?
C5 C6 C10 . . 125.06(14) ?
C7 C6 C10 . . 116.25(13) ?
C8 C7 C6 . . 122.23(14) ?
C8 C7 H24 . . 118.9 ?
C6 C7 H24 . . 118.9 ?
O2 C8 C7 . . 125.55(13) ?
O2 C8 C19 . . 115.33(14) ?
C7 C8 C19 . . 119.12(14) ?
O2 C9 H3B . . 109.5 ?
O2 C9 H2 . . 109.5 ?
H3B C9 H2 . . 109.5 ?
O2 C9 H25 . . 109.5 ?
H3B C9 H25 . . 109.5 ?
H2 C9 H25 . . 109.5 ?
C6 C10 C11 . . 115.19(14) ?
C6 C10 H22 . . 108.5 ?
C11 C10 H22 . . 108.5 ?
C6 C10 H23 . . 108.5 ?
C11 C10 H23 . . 108.5 ?
H22 C10 H23 . . 107.5 ?
C12 C11 C10 . . 112.49(13) ?
C12 C11 H4B . . 109.1 ?
C10 C11 H4B . . 109.1 ?
C12 C11 H21 . . 109.1 ?
C10 C11 H21 . . 109.1 ?
H4B C11 H21 . . 107.8 ?
N1 C12 C11 . . 116.95(13) ?
N1 C12 H19 . . 108.1 ?
C11 C12 H19 . . 108.1 ?
N1 C12 H20 . . 108.1 ?
C11 C12 H20 . . 108.1 ?
H19 C12 H20 . . 107.3 ?
C14 C13 C4 . . 123.81(15) ?
C14 C13 C16 . . 126.40(15) ?
C4 C13 C16 . . 108.87(13) ?
C13 C14 C15 . . 123.83(15) ?
C13 C14 H5 . . 118.1 ?
C15 C14 H5 . . 118.1 ?
O3 C15 C14 . . 108.10(13) ?
O3 C15 C2 . . 111.78(13) ?
C14 C15 C2 . . 112.41(13) ?
O3 C15 H6 . . 108.1 ?
C14 C15 H6 . . 108.1 ?
C2 C15 H6 . . 108.1 ?
O4 C16 C13 . . 115.67(14) ?
O4 C16 C17 . . 109.48(12) ?
C13 C16 C17 . . 102.49(12) ?
O4 C16 H12 . . 109.6 ?
C13 C16 H12 . . 109.6 ?
C17 C16 H12 . . 109.6 ?
N1 C17 C16 . . 102.56(13) ?
N1 C17 H13 . . 111.3 ?
C16 C17 H13 . . 111.3 ?
N1 C17 H14 . . 111.3 ?
C16 C17 H14 . . 111.3 ?
H13 C17 H14 . . 109.2 ?
C19 C18 C5 . . 122.71(13) ?
C19 C18 H15 . . 118.6 ?
C5 C18 H15 . . 118.6 ?
O5 C19 C18 . . 125.50(14) ?
O5 C19 C8 . . 115.62(14) ?
C18 C19 C8 . . 118.88(14) ?
O5 C20 H17 . . 109.5 ?
O5 C20 H16 . . 109.5 ?
H17 C20 H16 . . 109.5 ?
O5 C20 H18 . . 109.5 ?
H17 C20 H18 . . 109.5 ?
H16 C20 H18 . . 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
C1 O1 C2 C15 . . . . 162.88(13) ?
C1 O1 C2 C3 . . . . -74.15(16) ?
O1 C2 C3 C4 . . . . 177.38(12) ?
C15 C2 C3 C4 . . . . -62.32(16) ?
C17 N1 C4 C13 . . . . -48.45(14) ?
C12 N1 C4 C13 . . . . 177.63(13) ?
C17 N1 C4 C3 . . . . -161.85(12) ?
C12 N1 C4 C3 . . . . 64.23(17) ?
C17 N1 C4 C5 . . . . 70.33(17) ?
C12 N1 C4 C5 . . . . -63.59(19) ?
C2 C3 C4 N1 . . . . 157.72(12) ?
C2 C3 C4 C13 . . . . 52.31(16) ?
C2 C3 C4 C5 . . . . -70.41(15) ?
N1 C4 C5 C6 . . . . 52.6(2) ?
C13 C4 C5 C6 . . . . 162.99(14) ?
C3 C4 C5 C6 . . . . -75.98(18) ?
N1 C4 C5 C18 . . . . -134.43(14) ?
C13 C4 C5 C18 . . . . -24.08(18) ?
C3 C4 C5 C18 . . . . 96.96(15) ?
C18 C5 C6 C7 . . . . -0.4(2) ?
C4 C5 C6 C7 . . . . 172.46(14) ?
C18 C5 C6 C10 . . . . -179.11(14) ?
C4 C5 C6 C10 . . . . -6.2(2) ?
C5 C6 C7 C8 . . . . -1.4(2) ?
C10 C6 C7 C8 . . . . 177.40(15) ?
C9 O2 C8 C7 . . . . 4.1(2) ?
C9 O2 C8 C19 . . . . -176.64(15) ?
C6 C7 C8 O2 . . . . -179.39(15) ?
C6 C7 C8 C19 . . . . 1.4(2) ?
C5 C6 C10 C11 . . . . -52.3(2) ?
C7 C6 C10 C11 . . . . 129.02(15) ?
C6 C10 C11 C12 . . . . 77.74(18) ?
C17 N1 C12 C11 . . . . -67.40(19) ?
C4 N1 C12 C11 . . . . 62.0(2) ?
C10 C11 C12 N1 . . . . -69.43(19) ?
N1 C4 C13 C14 . . . . -135.53(16) ?
C3 C4 C13 C14 . . . . -20.2(2) ?
C5 C4 C13 C14 . . . . 101.33(17) ?
N1 C4 C13 C16 . . . . 34.07(15) ?
C3 C4 C13 C16 . . . . 149.45(13) ?
C5 C4 C13 C16 . . . . -89.07(15) ?
C4 C13 C14 C15 . . . . -6.0(3) ?
C16 C13 C14 C15 . . . . -173.73(15) ?
C13 C14 C15 O3 . . . . -125.80(16) ?
C13 C14 C15 C2 . . . . -1.9(2) ?
O1 C2 C15 O3 . . . . -79.79(15) ?
C3 C2 C15 O3 . . . . 157.57(12) ?
O1 C2 C15 C14 . . . . 158.42(12) ?
C3 C2 C15 C14 . . . . 35.77(17) ?
C14 C13 C16 O4 . . . . -80.5(2) ?
C4 C13 C16 O4 . . . . 110.21(14) ?
C14 C13 C16 C17 . . . . 160.43(16) ?
C4 C13 C16 C17 . . . . -8.83(16) ?
C12 N1 C17 C16 . . . . -178.32(12) ?
C4 N1 C17 C16 . . . . 45.16(15) ?
O4 C16 C17 N1 . . . . -144.29(13) ?
C13 C16 C17 N1 . . . . -21.00(15) ?
C6 C5 C18 C19 . . . . 2.3(2) ?
C4 C5 C18 C19 . . . . -171.05(14) ?
C20 O5 C19 C18 . . . . 0.9(2) ?
C20 O5 C19 C8 . . . . -178.39(15) ?
C5 C18 C19 O5 . . . . 178.48(14) ?
C5 C18 C19 C8 . . . . -2.3(2) ?
O2 C8 C19 O5 . . . . 0.4(2) ?
C7 C8 C19 O5 . . . . 179.72(14) ?
O2 C8 C19 C18 . . . . -178.88(14) ?
C7 C8 C19 C18 . . . . 0.4(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_sjs_zj_5_210829
_database_code_depnum_ccdc_archive 'CCDC 2179045'
loop_
_audit_author_name
_audit_author_address
'Chunxue Zhao'
;Shenyang Pharmaceutical University
China
;
_audit_update_record             
;
2022-06-14 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Cl4 N2 O11'
_chemical_formula_iupac          ?
_chemical_formula_weight         822.53
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.8810(6)
_cell_length_b                   27.687(2)
_cell_length_c                   7.9772(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.257(3)
_cell_angle_gamma                90
_cell_volume                     1712.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      3.1924
_cell_measurement_theta_max      72.9502
_cell_measurement_temperature    153.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860

_exptl_absorpt_coefficient_mu    3.727
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Sevvana, M., Ruf, M., Usón, I., Sheldrick, G. M., and Herbst-Irmer, R. (2019)
"Non-merohedral twinning: from minerals to proteins"
Acta. Cryst. D75, 1040-1050.
doi:10.1107/S2059798319010179
;
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_T_max  0.71

_exptl_special_details           
;
;

_diffrn_ambient_temperature      153.(2)

_diffrn_source                   ?
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            3447
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         74.82
_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       9

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             3447
_reflns_number_gt                3366
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.1085
_refine_ls_wR_factor_gt          0.2935
_refine_ls_wR_factor_ref         0.3041
_refine_ls_goodness_of_fit_ref   1.571
_refine_ls_restrained_S_all      5.378
_refine_ls_number_reflns         3447
_refine_ls_number_parameters     485
_refine_ls_number_restraints     4
_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   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.790
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.02(4)

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 V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1260)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl01 0.1668(6) 0.28177(12) -0.0651(5) 0.0474(8) Uani d . . . 1 . .
Cl Cl02 0.9099(5) 0.42146(15) 0.1794(5) 0.0479(8) Uani d . . . 1 . .
Cl Cl03 0.4378(5) 0.66941(14) 0.6196(6) 0.0500(9) Uani d . . . 1 . .
Cl Cl04 -0.2802(6) 0.51353(16) 1.3904(5) 0.0518(9) Uani d . . . 1 . .
O O1 0.3158(14) 0.4456(4) 0.9934(16) 0.042(2) Uani d . . . 1 . .
O O6 0.5017(16) 0.5115(3) 0.7854(13) 0.038(2) Uani d . . . 1 . .
O O7 0.2817(17) 0.5146(4) 0.5567(14) 0.045(3) Uani d . . . 1 . .
O O8 0.539(2) 0.3303(5) 0.8604(17) 0.052(3) Uani d . . . 1 . .
H H8 0.451329 0.346927 0.824176 0.078000 Uiso calc U . R 1 . .
O O9 0.2959(17) 0.3087(5) 0.5892(17) 0.049(3) Uani d . . . 1 . .
H H9 0.260036 0.296105 0.672068 0.074000 Uiso calc U . R 1 . .
O O10 0.2690(13) 0.3536(4) 0.2446(12) 0.0322(19) Uani d . . . 1 . .
H H10 0.262256 0.331484 0.171756 0.048000 Uiso calc U . R 1 . .
O O11 0.4868(19) 0.7220(6) 0.9540(19) 0.058(3) Uani d . . D 1 . .
H H1 0.579803 0.730777 1.004146 0.070000 Uiso d U . DR 1 . .
H H1A 0.525291 0.728894 1.037527 0.070000 Uiso d U . DR 1 . .
N N00A 0.748(2) 0.3507(5) 0.312(2) 0.048(3) Uani d . . . 1 . .
N N15 -0.1807(18) 0.5955(5) 1.2455(13) 0.039(3) Uani d . . . 1 . .
O O2 0.0686(16) 0.4412(4) 0.7786(14) 0.043(2) Uani d . . . 1 . .
O O3 -0.2549(14) 0.6010(4) 0.7744(13) 0.036(2) Uani d . . . 1 . .
H H3 -0.184835 0.598872 0.706836 0.054000 Uiso calc U . R 1 . .
O O4 0.0895(18) 0.6513(4) 0.8049(15) 0.045(2) Uani d . . . 1 . .
H H4 0.046677 0.671984 0.732580 0.068000 Uiso calc U . R 1 . .
O O5 0.3689(14) 0.6363(4) 1.0505(14) 0.041(2) Uani d . . . 1 . .
H H5 0.377345 0.653343 0.965201 0.062000 Uiso calc U . R 1 . .
C C00K 0.3392(18) 0.4349(4) 0.4359(16) 0.030(2) Uani d . . . 1 . .
H H00K 0.247342 0.435714 0.341001 0.036000 Uiso calc U . R 1 . .
C C00L 0.590(2) 0.3935(5) 0.6081(14) 0.032(3) Uani d . . . 1 . .
C C00M 0.1206(15) 0.5631(5) 1.0805(18) 0.032(3) Uani d . . . 1 . .
C C00O -0.043(2) 0.5209(5) 0.8404(17) 0.036(3) Uani d . . . 1 . .
H H00O -0.139105 0.519598 0.750108 0.043000 Uiso calc U . R 1 . .
C C00P 0.604(2) 0.3107(6) 0.721(2) 0.042(3) Uani d . . . 1 . .
H H00P 0.686506 0.284006 0.763317 0.050000 Uiso calc U . R 1 . .
C C00Q -0.0215(17) 0.5609(5) 0.9482(15) 0.031(2) Uani d . . . 1 . .
C C00R 0.073(2) 0.6678(6) 0.976(2) 0.041(3) Uani d . . . 1 . .
H H00R 0.064298 0.703857 0.976911 0.049000 Uiso calc U . R 1 . .
C C00S 0.2422(16) 0.5262(5) 1.097(2) 0.035(3) Uani d . . . 1 . .
H H00S 0.345113 0.528913 1.179195 0.042000 Uiso calc U . R 1 . .
C C00T 0.135(2) 0.6084(5) 1.1970(17) 0.037(3) Uani d . . . 1 . .
H H00T 0.200299 0.600706 1.313211 0.044000 Uiso calc U . R 1 . .
C C00U 0.451(2) 0.3959(5) 0.4679(15) 0.037(3) Uani d . . . 1 . .
C C00V -0.089(2) 0.6458(5) 1.0236(18) 0.037(3) Uani d . . . 1 . .
H H00V -0.181391 0.670991 1.016902 0.045000 Uiso calc U . R 1 . .
C C00W -0.024(2) 0.6698(6) 1.347(2) 0.042(3) Uani d . . . 1 . .
H H00A 0.017453 0.701241 1.310709 0.051000 Uiso calc U . R 1 . .
H H00B 0.049063 0.659669 1.455106 0.051000 Uiso calc U . R 1 . .
C C00X -0.165(2) 0.5996(5) 0.9415(18) 0.036(3) Uani d . . . 1 . .
C C00Y 0.571(2) 0.3692(6) 0.220(2) 0.042(3) Uani d . . . 1 . .
H H00C 0.537511 0.353397 0.108130 0.050000 Uiso calc U . R 1 . .
H H00D 0.574127 0.404622 0.203217 0.050000 Uiso calc U . R 1 . .
C C00Z 0.3718(19) 0.4741(5) 0.5562(16) 0.034(3) Uani d . . . 1 . .
C C010 0.516(2) 0.3077(5) 0.4153(17) 0.037(3) Uani d . . . 1 . .
H H010 0.498283 0.281691 0.327084 0.045000 Uiso calc U . R 1 . .
C C011 0.9283(19) 0.2800(6) 0.336(2) 0.042(3) Uani d . . . 1 . .
H H01A 1.042674 0.295524 0.368081 0.050000 Uiso calc U . R 1 . .
H H01B 0.944255 0.247049 0.293140 0.050000 Uiso calc U . R 1 . .
C C12 0.0656(17) 0.4856(5) 0.861(2) 0.035(3) Uani d . . . 1 . .
C C13 0.4432(17) 0.3560(5) 0.340(2) 0.033(3) Uani d . . . 1 . .
C C14 0.7076(19) 0.3225(6) 0.459(2) 0.039(3) Uani d . . . 1 . .
C C012 0.2146(16) 0.4863(6) 0.9973(17) 0.035(3) Uani d . . . 1 . .
C C013 -0.287(2) 0.6232(8) 1.355(2) 0.057(4) Uani d . . . 1 . .
H H01C -0.410315 0.622997 1.302701 0.068000 Uiso calc U . R 1 . .
H H01D -0.273031 0.609076 1.470503 0.068000 Uiso calc U . R 1 . .
C C014 0.5053(17) 0.4711(4) 0.6896(15) 0.029(2) Uani d . . . 1 . .
C C015 0.617(2) 0.4341(5) 0.725(2) 0.038(3) Uani d . . . 1 . .
H H015 0.707600 0.434607 0.821080 0.046000 Uiso calc U . R 1 . .
C C016 -0.110(2) 0.5509(8) 1.338(3) 0.055(5) Uani d . . . 1 . .
H H01E -0.030579 0.560136 1.444198 0.067000 Uiso calc U . R 1 . .
H H01F -0.042615 0.532376 1.266243 0.067000 Uiso calc U . R 1 . .
C C017 0.872(2) 0.3905(7) 0.3606(19) 0.043(3) Uani d . . . 1 . .
H H01G 0.981973 0.377198 0.423022 0.052000 Uiso calc U . R 1 . .
H H01H 0.825701 0.413137 0.437178 0.052000 Uiso calc U . R 1 . .
C C018 0.8341(17) 0.2785(5) 0.4865(17) 0.036(3) Uani d . . . 1 . .
H H01I 0.916225 0.281721 0.595280 0.043000 Uiso calc U . R 1 . .
H H01J 0.769746 0.247856 0.487864 0.043000 Uiso calc U . R 1 . .
C C019 -0.279(2) 0.5823(5) 1.0662(19) 0.036(3) Uani d . . . 1 . .
H H01K -0.297370 0.546972 1.056140 0.043000 Uiso calc U . R 1 . .
H H01L -0.392530 0.598605 1.043271 0.043000 Uiso calc U . R 1 . .
C C01A 0.812(2) 0.3098(7) 0.202(2) 0.046(3) Uani d . . . 1 . .
H H01M 0.714109 0.290288 0.142076 0.056000 Uiso calc U . R 1 . .
H H01N 0.876505 0.323353 0.117326 0.056000 Uiso calc U . R 1 . .
C C01B 0.207(2) 0.4147(4) 0.871(2) 0.042(3) Uani d . . . 1 . .
H H01O 0.276703 0.400695 0.791141 0.050000 Uiso calc U . R 1 . .
H H01P 0.161701 0.387771 0.931699 0.050000 Uiso calc U . R 1 . .
C C01C 0.703(3) 0.3506(6) 0.6371(19) 0.048(4) Uani d . . . 1 . .
H H01Q 0.819846 0.357863 0.703455 0.058000 Uiso calc U . R 1 . .
C C01D 0.461(2) 0.2906(5) 0.581(2) 0.040(3) Uani d . . . 1 . .
H H01R 0.460329 0.254472 0.584760 0.048000 Uiso calc U . R 1 . .
C C01E 0.220(2) 0.6510(6) 1.1178(17) 0.040(3) Uani d . . . 1 . .
H H01S 0.250575 0.677214 1.203888 0.048000 Uiso calc U . R 1 . .
C C01F 0.385(2) 0.5458(5) 0.689(2) 0.046(3) Uani d . . . 1 . .
H H01T 0.447756 0.570994 0.637466 0.055000 Uiso calc U . R 1 . .
H H01U 0.310484 0.561331 0.761655 0.055000 Uiso calc U . R 1 . .
C C01G -0.0277(18) 0.6314(4) 1.2082(15) 0.029(2) Uani d . . . 1 . .
C C01H -0.218(3) 0.6718(7) 1.362(3) 0.056(4) Uani d . . . 1 . .
H H01V -0.230667 0.687329 1.470390 0.067000 Uiso calc U . R 1 . .
H H01W -0.282168 0.691244 1.267003 0.067000 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
Cl02 C017 . 1.752(15) ?
Cl04 C016 . 1.803(16) ?
O1 C012 . 1.385(18) ?
O1 C01B . 1.46(2) ?
O6 C014 . 1.358(16) ?
O6 C01F . 1.445(18) ?
O7 C00Z . 1.328(19) ?
O7 C01F . 1.488(15) ?
O8 C00P . 1.41(2) ?
O8 H8 . 0.840000 ?
O9 C01D . 1.41(2) ?
O9 H9 . 0.840000 ?
O10 C13 . 1.448(15) ?
O10 H10 . 0.840000 ?
O11 H1 . 0.807200 ?
O11 H1A . 0.707400 ?
N00A C017 . 1.48(2) ?
N00A C14 . 1.49(2) ?
N00A C00Y . 1.54(2) ?
N00A C01A . 1.57(2) ?
N15 C016 . 1.50(3) ?
N15 C013 . 1.52(2) ?
N15 C019 . 1.544(16) ?
N15 C01G . 1.630(18) ?
O2 C12 . 1.395(17) ?
O2 C01B . 1.41(2) ?
O3 C00X . 1.393(16) ?
O3 H3 . 0.840000 ?
O4 C00R . 1.47(2) ?
O4 H4 . 0.840000 ?
O5 C01E . 1.44(2) ?
O5 H5 . 0.840000 ?
C00K C00U . 1.39(2) ?
C00K C00Z . 1.441(17) ?
C00K H00K . 0.950000 ?
C00L C00U . 1.422(19) ?
C00L C015 . 1.453(16) ?
C00L C01C . 1.47(2) ?
C00M C00S . 1.391(18) ?
C00M C00Q . 1.396(17) ?
C00M C00T . 1.553(19) ?
C00O C12 . 1.29(2) ?
C00O C00Q . 1.394(18) ?
C00O H00O . 0.950000 ?
C00P C01D . 1.55(2) ?
C00P C01C . 1.57(3) ?
C00P H00P . 1.000000 ?
C00Q C00X . 1.555(19) ?
C00R C00V . 1.52(2) ?
C00R C01E . 1.54(2) ?
C00R H00R . 1.000000 ?
C00S C012 . 1.36(2) ?
C00S H00S . 0.950000 ?
C00T C01G . 1.45(2) ?
C00T C01E . 1.54(2) ?
C00T H00T . 1.000000 ?
C00U C13 . 1.499(17) ?
C00V C00X . 1.51(2) ?
C00V C01G . 1.520(17) ?
C00V H00V . 1.000000 ?
C00W C01G . 1.53(2) ?
C00W C01H . 1.55(3) ?
C00W H00A . 0.990000 ?
C00W H00B . 0.990000 ?
C00X C019 . 1.53(2) ?
C00Y C13 . 1.55(2) ?
C00Y H00C . 0.990000 ?
C00Y H00D . 0.990000 ?
C00Z C014 . 1.359(18) ?
C010 C01D . 1.53(2) ?
C010 C13 . 1.53(2) ?
C010 C14 . 1.54(2) ?
C010 H010 . 1.000000 ?
C011 C01A . 1.52(2) ?
C011 C018 . 1.52(2) ?
C011 H01A . 0.990000 ?
C011 H01B . 0.990000 ?
C12 C012 . 1.454(18) ?
C14 C018 . 1.565(19) ?
C14 C01C . 1.627(19) ?
C013 C01H . 1.45(3) ?
C013 H01C . 0.990000 ?
C013 H01D . 0.990000 ?
C014 C015 . 1.35(2) ?
C015 H015 . 0.950000 ?
C016 H01E . 0.990000 ?
C016 H01F . 0.990000 ?
C017 H01G . 0.990000 ?
C017 H01H . 0.990000 ?
C018 H01I . 0.990000 ?
C018 H01J . 0.990000 ?
C019 H01K . 0.990000 ?
C019 H01L . 0.990000 ?
C01A H01M . 0.990000 ?
C01A H01N . 0.990000 ?
C01B H01O . 0.990000 ?
C01B H01P . 0.990000 ?
C01C H01Q . 1.000000 ?
C01D H01R . 1.000000 ?
C01E H01S . 1.000000 ?
C01F H01T . 0.990000 ?
C01F H01U . 0.990000 ?
C01H H01V . 0.990000 ?
C01H H01W . 0.990000 ?

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
C012 O1 C01B . . 102.8(11) ?
C014 O6 C01F . . 108.5(10) ?
C00Z O7 C01F . . 105.5(11) ?
C00P O8 H8 . . 109.500000 ?
C01D O9 H9 . . 109.500000 ?
C13 O10 H10 . . 109.500000 ?
H1 O11 H1A . . 41.700000 ?
C017 N00A C14 . . 114.0(13) ?
C017 N00A C00Y . . 112.1(12) ?
C14 N00A C00Y . . 104.3(13) ?
C017 N00A C01A . . 114.9(14) ?
C14 N00A C01A . . 101.4(11) ?
C00Y N00A C01A . . 109.2(13) ?
C016 N15 C013 . . 109.2(14) ?
C016 N15 C019 . . 110.1(13) ?
C013 N15 C019 . . 114.6(13) ?
C016 N15 C01G . . 111.7(12) ?
C013 N15 C01G . . 107.3(13) ?
C019 N15 C01G . . 103.9(10) ?
C12 O2 C01B . . 106.9(12) ?
C00X O3 H3 . . 109.500000 ?
C00R O4 H4 . . 109.500000 ?
C01E O5 H5 . . 109.500000 ?
C00U C00K C00Z . . 115.5(12) ?
C00U C00K H00K . . 122.200000 ?
C00Z C00K H00K . . 122.200000 ?
C00U C00L C015 . . 118.2(14) ?
C00U C00L C01C . . 121.3(12) ?
C015 C00L C01C . . 120.6(13) ?
C00S C00M C00Q . . 119.1(14) ?
C00S C00M C00T . . 124.1(13) ?
C00Q C00M C00T . . 116.8(12) ?
C12 C00O C00Q . . 121.4(14) ?
C12 C00O H00O . . 119.300000 ?
C00Q C00O H00O . . 119.300000 ?
O8 C00P C01D . . 113.0(14) ?
O8 C00P C01C . . 109.9(13) ?
C01D C00P C01C . . 107.2(12) ?
O8 C00P H00P . . 108.900000 ?
C01D C00P H00P . . 108.900000 ?
C01C C00P H00P . . 108.900000 ?
C00O C00Q C00M . . 119.6(13) ?
C00O C00Q C00X . . 121.3(12) ?
C00M C00Q C00X . . 118.5(12) ?
O4 C00R C00V . . 109.1(12) ?
O4 C00R C01E . . 114.1(13) ?
C00V C00R C01E . . 104.3(12) ?
O4 C00R H00R . . 109.700000 ?
C00V C00R H00R . . 109.700000 ?
C01E C00R H00R . . 109.700000 ?
C012 C00S C00M . . 120.4(13) ?
C012 C00S H00S . . 119.800000 ?
C00M C00S H00S . . 119.800000 ?
C01G C00T C01E . . 98.2(12) ?
C01G C00T C00M . . 114.9(11) ?
C01E C00T C00M . . 111.2(12) ?
C01G C00T H00T . . 110.700000 ?
C01E C00T H00T . . 110.700000 ?
C00M C00T H00T . . 110.700000 ?
C00K C00U C00L . . 123.8(12) ?
C00K C00U C13 . . 120.0(12) ?
C00L C00U C13 . . 115.7(14) ?
C00X C00V C01G . . 103.3(11) ?
C00X C00V C00R . . 121.0(13) ?
C01G C00V C00R . . 102.1(12) ?
C00X C00V H00V . . 109.800000 ?
C01G C00V H00V . . 109.800000 ?
C00R C00V H00V . . 109.800000 ?
C01G C00W C01H . . 100.8(13) ?
C01G C00W H00A . . 111.600000 ?
C01H C00W H00A . . 111.600000 ?
C01G C00W H00B . . 111.600000 ?
C01H C00W H00B . . 111.600000 ?
H00A C00W H00B . . 109.400000 ?
O3 C00X C00V . . 119.1(11) ?
O3 C00X C019 . . 112.0(13) ?
C00V C00X C019 . . 102.5(12) ?
O3 C00X C00Q . . 107.1(11) ?
C00V C00X C00Q . . 109.8(13) ?
C019 C00X C00Q . . 105.6(10) ?
N00A C00Y C13 . . 105.2(13) ?
N00A C00Y H00C . . 110.700000 ?
C13 C00Y H00C . . 110.700000 ?
N00A C00Y H00D . . 110.700000 ?
C13 C00Y H00D . . 110.700000 ?
H00C C00Y H00D . . 108.800000 ?
O7 C00Z C014 . . 113.0(12) ?
O7 C00Z C00K . . 127.3(12) ?
C014 C00Z C00K . . 119.8(14) ?
C01D C010 C13 . . 117.7(12) ?
C01D C010 C14 . . 107.6(12) ?
C13 C010 C14 . . 98.0(12) ?
C01D C010 H010 . . 110.900000 ?
C13 C010 H010 . . 110.900000 ?
C14 C010 H010 . . 110.900000 ?
C01A C011 C018 . . 104.5(12) ?
C01A C011 H01A . . 110.900000 ?
C018 C011 H01A . . 110.900000 ?
C01A C011 H01B . . 110.900000 ?
C018 C011 H01B . . 110.900000 ?
H01A C011 H01B . . 108.900000 ?
C00O C12 O2 . . 132.5(14) ?
C00O C12 C012 . . 120.8(14) ?
O2 C12 C012 . . 106.5(12) ?
O10 C13 C00U . . 108.1(11) ?
O10 C13 C010 . . 114.7(11) ?
C00U C13 C010 . . 114.0(13) ?
O10 C13 C00Y . . 110.4(13) ?
C00U C13 C00Y . . 107.1(11) ?
C010 C13 C00Y . . 102.1(11) ?
N00A C14 C010 . . 107.4(13) ?
N00A C14 C018 . . 107.4(12) ?
C010 C14 C018 . . 113.5(13) ?
N00A C14 C01C . . 118.7(14) ?
C010 C14 C01C . . 98.5(12) ?
C018 C14 C01C . . 111.3(13) ?
C00S C012 O1 . . 130.1(13) ?
C00S C012 C12 . . 118.4(13) ?
O1 C012 C12 . . 111.3(14) ?
C01H C013 N15 . . 104.5(16) ?
C01H C013 H01C . . 110.900000 ?
N15 C013 H01C . . 110.900000 ?
C01H C013 H01D . . 110.900000 ?
N15 C013 H01D . . 110.900000 ?
H01C C013 H01D . . 108.900000 ?
C015 C014 O6 . . 125.8(12) ?
C015 C014 C00Z . . 126.7(13) ?
O6 C014 C00Z . . 107.4(13) ?
C014 C015 C00L . . 116.0(14) ?
C014 C015 H015 . . 122.000000 ?
C00L C015 H015 . . 122.000000 ?
N15 C016 Cl04 . . 111.0(12) ?
N15 C016 H01E . . 109.400000 ?
Cl04 C016 H01E . . 109.400000 ?
N15 C016 H01F . . 109.400000 ?
Cl04 C016 H01F . . 109.400000 ?
H01E C016 H01F . . 108.000000 ?
N00A C017 Cl02 . . 110.5(11) ?
N00A C017 H01G . . 109.500000 ?
Cl02 C017 H01G . . 109.500000 ?
N00A C017 H01H . . 109.500000 ?
Cl02 C017 H01H . . 109.500000 ?
H01G C017 H01H . . 108.100000 ?
C011 C018 C14 . . 104.8(12) ?
C011 C018 H01I . . 110.800000 ?
C14 C018 H01I . . 110.800000 ?
C011 C018 H01J . . 110.800000 ?
C14 C018 H01J . . 110.800000 ?
H01I C018 H01J . . 108.900000 ?
C00X C019 N15 . . 105.9(12) ?
C00X C019 H01K . . 110.600000 ?
N15 C019 H01K . . 110.600000 ?
C00X C019 H01L . . 110.600000 ?
N15 C019 H01L . . 110.600000 ?
H01K C019 H01L . . 108.700000 ?
C011 C01A N00A . . 102.2(13) ?
C011 C01A H01M . . 111.300000 ?
N00A C01A H01M . . 111.300000 ?
C011 C01A H01N . . 111.300000 ?
N00A C01A H01N . . 111.300000 ?
H01M C01A H01N . . 109.200000 ?
O2 C01B O1 . . 110.6(10) ?
O2 C01B H01O . . 109.500000 ?
O1 C01B H01O . . 109.500000 ?
O2 C01B H01P . . 109.500000 ?
O1 C01B H01P . . 109.500000 ?
H01O C01B H01P . . 108.100000 ?
C00L C01C C00P . . 107.8(15) ?
C00L C01C C14 . . 110.8(12) ?
C00P C01C C14 . . 97.3(12) ?
C00L C01C H01Q . . 113.200000 ?
C00P C01C H01Q . . 113.200000 ?
C14 C01C H01Q . . 113.200000 ?
O9 C01D C010 . . 109.6(12) ?
O9 C01D C00P . . 113.4(14) ?
C010 C01D C00P . . 103.4(12) ?
O9 C01D H01R . . 110.100000 ?
C010 C01D H01R . . 110.100000 ?
C00P C01D H01R . . 110.100000 ?
O5 C01E C00R . . 111.6(11) ?
O5 C01E C00T . . 112.4(13) ?
C00R C01E C00T . . 102.1(13) ?
O5 C01E H01S . . 110.200000 ?
C00R C01E H01S . . 110.200000 ?
C00T C01E H01S . . 110.200000 ?
O6 C01F O7 . . 102.2(10) ?
O6 C01F H01T . . 111.300000 ?
O7 C01F H01T . . 111.300000 ?
O6 C01F H01U . . 111.300000 ?
O7 C01F H01U . . 111.300000 ?
H01T C01F H01U . . 109.200000 ?
C00T C01G C00V . . 101.0(11) ?
C00T C01G C00W . . 116.5(12) ?
C00V C01G C00W . . 118.6(11) ?
C00T C01G N15 . . 115.8(11) ?
C00V C01G N15 . . 102.6(10) ?
C00W C01G N15 . . 102.2(11) ?
C013 C01H C00W . . 109.3(16) ?
C013 C01H H01V . . 109.800000 ?
C00W C01H H01V . . 109.800000 ?
C013 C01H H01W . . 109.800000 ?
C00W C01H H01W . . 109.800000 ?
H01V C01H H01W . . 108.300000 ?



