# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2055291'
loop_
_audit_author_name
_audit_author_address
'Pradip Kumar Mondal'
;University of Western Ontario
Canada
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-04-27 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            'C25 H38 Cl N7 O5 S'
_chemical_formula_weight         584.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   17.673(4)
_cell_length_b                   8.2835(16)
_cell_length_c                   21.405(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.922(12)
_cell_angle_gamma                90
_cell_volume                     2946.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.247
_shelx_estimated_absorpt_T_min   0.905
_shelx_estimated_absorpt_T_max   0.985
_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      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54112
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.024
_diffrn_reflns_theta_max         26.426
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6060
_reflns_number_gt                4513
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0664P)²+2.3801P] 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         6060
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1392
_refine_ls_wR_factor_gt          0.1223
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
S1 S -0.05101(3) 0.29285(7) 0.32815(3) 0.02175(15) Uani 1 1 d . . . . .
Cl1A Cl -0.39983(19) 0.2671(4) 0.28090(15) 0.0563(7) Uani 0.667(4) 1 d . . P A
1
C22A C -0.2962(8) 0.5335(18) 0.1038(7) 0.047(4) Uani 0.667(4) 1 d . . P A 1
H22A H -0.249043 0.546047 0.144199 0.070 Uiso 0.667(4) 1 calc R U P A 1
H22B H -0.280303 0.478204 0.069740 0.070 Uiso 0.667(4) 1 calc R U P A 1
H22C H -0.318039 0.640184 0.087450 0.070 Uiso 0.667(4) 1 calc R U P A 1
Cl1B Cl -0.2826(4) 0.5248(7) 0.1063(2) 0.0290(10) Uani 0.333(4) 1 d . . P A 2
C22B C -0.4062(15) 0.256(3) 0.2720(12) 0.047(4) Uani 0.333(4) 1 d . . P A 2
H22D H -0.363350 0.175308 0.286888 0.070 Uiso 0.333(4) 1 calc R U P A 2
H22E H -0.457113 0.208778 0.271661 0.070 Uiso 0.333(4) 1 calc R U P A 2
H22F H -0.392738 0.348727 0.302397 0.070 Uiso 0.333(4) 1 calc R U P A 2
O1 O 0.66513(12) 0.2941(3) 0.64600(10) 0.0477(5) Uani 1 1 d . . . . .
H1 H 0.644200 0.309629 0.604901 0.072 Uiso 1 1 calc R U . . .
O2 O -0.20467(9) 0.22841(19) 0.21305(7) 0.0232(3) Uani 1 1 d . . . . .
O4 O 0.51063(11) 0.5582(2) 0.58945(9) 0.0430(5) Uani 1 1 d . . . . .
H4 H 0.514117 0.459185 0.598519 0.064 Uiso 1 1 calc R U . . .
O5 O 0.38834(12) 0.7058(3) 0.49097(10) 0.0519(6) Uani 1 1 d . . . . .
H5C H 0.424109 0.654254 0.520310 0.078 Uiso 1 1 calc R U . . .
N1 N 0.49423(11) 0.2259(2) 0.62130(9) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.33269(11) 0.2196(2) 0.52932(9) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.24391(11) 0.1332(2) 0.42816(9) 0.0242(4) Uani 1 1 d . . . . .
N4 N 0.10434(11) 0.2019(2) 0.39071(9) 0.0240(4) Uani 1 1 d . . . . .
N5 N 0.05327(10) 0.3729(2) 0.45232(9) 0.0234(4) Uani 1 1 d . . . . .
H5 H 0.061602 0.426212 0.489623 0.028 Uiso 1 1 calc R U . . .
N6 N -0.07949(11) 0.4568(2) 0.42094(9) 0.0243(4) Uani 1 1 d . . . . .
N7 N -0.27923(11) 0.4252(2) 0.23802(9) 0.0261(4) Uani 1 1 d . . . . .
H7 H -0.278714 0.508331 0.263750 0.031 Uiso 1 1 calc R U . . .
C3 C 0.42518(13) 0.2461(3) 0.64371(11) 0.0258(5) Uani 1 1 d . . . . .
H3A H 0.440425 0.317843 0.683043 0.031 Uiso 1 1 calc R U . . .
H3B H 0.410038 0.139910 0.657135 0.031 Uiso 1 1 calc R U . . .
C4 C 0.35335(13) 0.3177(3) 0.58930(11) 0.0252(5) Uani 1 1 d . . . . .
H4B H 0.306674 0.323280 0.604841 0.030 Uiso 1 1 calc R U . . .
H4A H 0.366314 0.428876 0.579261 0.030 Uiso 1 1 calc R U . . .
C5 C 0.40096(13) 0.1864(3) 0.50732(11) 0.0285(5) Uani 1 1 d . . . . .
H5B H 0.417977 0.287483 0.491286 0.034 Uiso 1 1 calc R U . . .
H5A H 0.384436 0.108717 0.469943 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47104(13) 0.1171(3) 0.56378(11) 0.0290(5) Uani 1 1 d . . . . .
H6A H 0.455668 0.010823 0.576901 0.035 Uiso 1 1 calc R U . . .
H6B H 0.517513 0.100797 0.548609 0.035 Uiso 1 1 calc R U . . .
C7 C 0.25646(13) 0.2215(3) 0.48395(10) 0.0217(5) Uani 1 1 d . . . . .
C8 C 0.19331(13) 0.3062(3) 0.49420(10) 0.0230(5) Uani 1 1 d . . . . .
H8 H 0.201383 0.370650 0.532637 0.028 Uiso 1 1 calc R U . . .
C9 C 0.16922(13) 0.1273(3) 0.38497(11) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.15577(14) 0.0296(3) 0.32338(12) 0.0331(6) Uani 1 1 d . . . . .
H10A H 0.182088 0.082438 0.295278 0.050 Uiso 1 1 calc R U . . .
H10C H 0.097886 0.020864 0.298970 0.050 Uiso 1 1 calc R U . . .
H10B H 0.178517 -0.078555 0.335510 0.050 Uiso 1 1 calc R U . . .
C11 C 0.11852(13) 0.2912(3) 0.44556(10) 0.0218(5) Uani 1 1 d . . . . .
C12 C -0.02248(13) 0.3785(3) 0.40679(10) 0.0209(5) Uani 1 1 d . . . . .
C13 C -0.14899(13) 0.4553(3) 0.36716(10) 0.0244(5) Uani 1 1 d . . . . .
H13 H -0.196594 0.507276 0.367878 0.029 Uiso 1 1 calc R U . . .
C14 C -0.14609(13) 0.3751(3) 0.31262(10) 0.0212(5) Uani 1 1 d . . . . .
C15 C -0.21145(13) 0.3377(3) 0.25041(10) 0.0214(5) Uani 1 1 d . . . . .
C16 C -0.35172(13) 0.3887(3) 0.18499(11) 0.0243(5) Uani 1 1 d . . . . .
C17 C -0.41490(14) 0.3148(3) 0.19912(12) 0.0322(6) Uani 1 1 d . . . . .
C18 C -0.48725(15) 0.2839(3) 0.14859(15) 0.0411(7) Uani 1 1 d . . . . .
H18 H -0.530496 0.234203 0.158180 0.049 Uiso 1 1 calc R U . . .
C19 C -0.49547(15) 0.3263(3) 0.08409(14) 0.0416(7) Uani 1 1 d . . . . .
H19 H -0.544633 0.304727 0.049202 0.050 Uiso 1 1 calc R U . . .
C20 C -0.43364(15) 0.3991(3) 0.06989(12) 0.0337(6) Uani 1 1 d . . . . .
H20 H -0.440471 0.427099 0.025252 0.040 Uiso 1 1 calc R U . . .
C21 C -0.36112(14) 0.4327(3) 0.11980(11) 0.0267(5) Uani 1 1 d . . . . .
C23 C 0.1655(2) 0.5299(4) 0.33484(17) 0.0567(8) Uani 1 1 d . . . . .
H23A H 0.109918 0.490479 0.320431 0.085 Uiso 1 1 calc R U . B 1
H23B H 0.176886 0.591549 0.376117 0.085 Uiso 1 1 calc R U . B 1
H23C H 0.202472 0.438016 0.342509 0.085 Uiso 1 1 calc R U . B 1
C24 C 0.56717(18) 0.6448(4) 0.64211(14) 0.0438(7) Uani 1 1 d . . . . .
H24A H 0.562924 0.760321 0.631620 0.066 Uiso 1 1 calc R U . . .
H24B H 0.621678 0.607241 0.647713 0.066 Uiso 1 1 calc R U . . .
H24C H 0.555933 0.626592 0.683339 0.066 Uiso 1 1 calc R U . . .
C25 C 0.32652(18) 0.7495(4) 0.51548(15) 0.0447(7) Uani 1 1 d . . . . .
H25A H 0.295974 0.840275 0.489552 0.067 Uiso 1 1 calc R U . . .
H25B H 0.350194 0.781300 0.562230 0.067 Uiso 1 1 calc R U . . .
H25C H 0.290443 0.657367 0.511682 0.067 Uiso 1 1 calc R U . . .
O3 O 0.17550(15) 0.6264(3) 0.28709(11) 0.0651(7) Uani 1 1 d . . . . .
H3 H 0.222982 0.661105 0.299641 0.098 Uiso 1 1 calc R U . . .
C1 C 0.63968(14) 0.1453(3) 0.66237(13) 0.0362(6) Uani 1 1 d . . . . .
H1A H 0.682027 0.100906 0.701910 0.043 Uiso 1 1 calc R U . . .
H1B H 0.632102 0.069021 0.625122 0.043 Uiso 1 1 calc R U . . .
C2 C 0.56211(13) 0.1586(3) 0.67673(12) 0.0306(5) Uani 1 1 d . . . . .
H2A H 0.546893 0.049882 0.687646 0.037 Uiso 1 1 calc R U . . .
H2B H 0.571346 0.227733 0.716358 0.037 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
S1 C12 1.736(2) . ?
S1 C14 1.737(2) . ?
Cl1A C17 1.724(4) . ?
C22A C21 1.549(13) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
Cl1B C21 1.691(6) . ?
C22B C17 1.59(2) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
O1 C1 1.397(3) . ?
O1 H1 0.8400 . ?
O2 C15 1.240(3) . ?
O4 C24 1.420(3) . ?
O4 H4 0.8400 . ?
O5 C25 1.411(3) . ?
O5 H5C 0.8400 . ?
N1 C3 1.465(3) . ?
N1 C6 1.467(3) . ?
N1 C2 1.479(3) . ?
N2 C7 1.366(3) . ?
N2 C4 1.457(3) . ?
N2 C5 1.463(3) . ?
N3 C9 1.330(3) . ?
N3 C7 1.353(3) . ?
N4 C11 1.337(3) . ?
N4 C9 1.345(3) . ?
N5 C12 1.362(3) . ?
N5 C11 1.386(3) . ?
N5 H5 0.8800 . ?
N6 C12 1.317(3) . ?
N6 C13 1.368(3) . ?
N7 C15 1.347(3) . ?
N7 C16 1.425(3) . ?
N7 H7 0.8800 . ?
C3 C4 1.521(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C5 C6 1.518(3) . ?
C5 H5B 0.9900 . ?
C5 H5A 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.397(3) . ?
C8 C11 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.495(3) . ?
C10 H10A 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10B 0.9800 . ?
C13 C14 1.359(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.468(3) . ?
C16 C17 1.394(4) . ?
C16 C21 1.396(3) . ?
C17 C18 1.389(4) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.370(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C23 O3 1.356(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O3 H3 0.8400 . ?
C1 C2 1.508(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 S1 C14 88.14(10) . . ?
C21 C22A H22A 109.5 . . ?
C21 C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21 C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C17 C22B H22D 109.5 . . ?
C17 C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C17 C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C1 O1 H1 109.5 . . ?
C24 O4 H4 109.5 . . ?
C25 O5 H5C 109.5 . . ?
C3 N1 C6 108.62(17) . . ?
C3 N1 C2 108.59(18) . . ?
C6 N1 C2 111.09(18) . . ?
C7 N2 C4 120.68(18) . . ?
C7 N2 C5 119.67(18) . . ?
C4 N2 C5 113.70(17) . . ?
C9 N3 C7 117.34(19) . . ?
C11 N4 C9 115.09(18) . . ?
C12 N5 C11 126.29(18) . . ?
C12 N5 H5 116.9 . . ?
C11 N5 H5 116.9 . . ?
C12 N6 C13 109.85(18) . . ?
C15 N7 C16 122.73(19) . . ?
C15 N7 H7 118.6 . . ?
C16 N7 H7 118.6 . . ?
N1 C3 C4 111.40(19) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 110.51(19) . . ?
N2 C4 H4B 109.5 . . ?
C3 C4 H4B 109.5 . . ?
N2 C4 H4A 109.5 . . ?
C3 C4 H4A 109.5 . . ?
H4B C4 H4A 108.1 . . ?
N2 C5 C6 110.71(19) . . ?
N2 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
N2 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
H5B C5 H5A 108.1 . . ?
N1 C6 C5 110.79(19) . . ?
N1 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N3 C7 N2 116.53(19) . . ?
N3 C7 C8 120.70(19) . . ?
N2 C7 C8 122.8(2) . . ?
C11 C8 C7 116.5(2) . . ?
C11 C8 H8 121.7 . . ?
C7 C8 H8 121.7 . . ?
N3 C9 N4 126.5(2) . . ?
N3 C9 C10 117.1(2) . . ?
N4 C9 C10 116.42(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10C C10 H10B 109.5 . . ?
N4 C11 C8 123.8(2) . . ?
N4 C11 N5 116.61(18) . . ?
C8 C11 N5 119.60(19) . . ?
N6 C12 N5 119.64(19) . . ?
N6 C12 S1 115.60(15) . . ?
N5 C12 S1 124.73(16) . . ?
C14 C13 N6 116.2(2) . . ?
C14 C13 H13 121.9 . . ?
N6 C13 H13 121.9 . . ?
C13 C14 C15 129.3(2) . . ?
C13 C14 S1 110.15(16) . . ?
C15 C14 S1 120.11(16) . . ?
O2 C15 N7 122.73(19) . . ?
O2 C15 C14 121.3(2) . . ?
N7 C15 C14 115.92(19) . . ?
C17 C16 C21 120.0(2) . . ?
C17 C16 N7 119.3(2) . . ?
C21 C16 N7 120.6(2) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 C22B 117.6(11) . . ?
C16 C17 C22B 122.0(11) . . ?
C18 C17 Cl1A 122.1(2) . . ?
C16 C17 Cl1A 117.6(2) . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 120.9(2) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C16 118.8(2) . . ?
C20 C21 C22A 119.8(6) . . ?
C16 C21 C22A 121.1(5) . . ?
C20 C21 Cl1B 123.7(3) . . ?
C16 C21 Cl1B 117.6(2) . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 O3 H3 109.5 . . ?
O1 C1 C2 112.3(2) . . ?
O1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C1 114.2(2) . . ?
N1 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?

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
C6 N1 C3 C4 -60.0(3) . . . . ?
C2 N1 C3 C4 179.1(2) . . . . ?
C7 N2 C4 C3 155.7(2) . . . . ?
C5 N2 C4 C3 -51.6(3) . . . . ?
N1 C3 C4 N2 55.5(3) . . . . ?
C7 N2 C5 C6 -154.7(2) . . . . ?
C4 N2 C5 C6 52.2(3) . . . . ?
C3 N1 C6 C5 60.2(3) . . . . ?
C2 N1 C6 C5 179.5(2) . . . . ?
N2 C5 C6 N1 -56.2(3) . . . . ?
C9 N3 C7 N2 176.7(2) . . . . ?
C9 N3 C7 C8 -1.8(3) . . . . ?
C4 N2 C7 N3 176.6(2) . . . . ?
C5 N2 C7 N3 25.5(3) . . . . ?
C4 N2 C7 C8 -4.9(3) . . . . ?
C5 N2 C7 C8 -156.0(2) . . . . ?
N3 C7 C8 C11 1.4(3) . . . . ?
N2 C7 C8 C11 -177.0(2) . . . . ?
C7 N3 C9 N4 0.7(4) . . . . ?
C7 N3 C9 C10 179.9(2) . . . . ?
C11 N4 C9 N3 0.7(3) . . . . ?
C11 N4 C9 C10 -178.6(2) . . . . ?
C9 N4 C11 C8 -1.0(3) . . . . ?
C9 N4 C11 N5 178.6(2) . . . . ?
C7 C8 C11 N4 0.0(3) . . . . ?
C7 C8 C11 N5 -179.5(2) . . . . ?
C12 N5 C11 N4 -4.2(3) . . . . ?
C12 N5 C11 C8 175.4(2) . . . . ?
C13 N6 C12 N5 176.4(2) . . . . ?
C13 N6 C12 S1 -2.0(3) . . . . ?
C11 N5 C12 N6 177.7(2) . . . . ?
C11 N5 C12 S1 -4.1(3) . . . . ?
C14 S1 C12 N6 1.96(18) . . . . ?
C14 S1 C12 N5 -176.3(2) . . . . ?
C12 N6 C13 C14 0.9(3) . . . . ?
N6 C13 C14 C15 173.1(2) . . . . ?
N6 C13 C14 S1 0.6(3) . . . . ?
C12 S1 C14 C13 -1.34(18) . . . . ?
C12 S1 C14 C15 -174.69(19) . . . . ?
C16 N7 C15 O2 7.0(3) . . . . ?
C16 N7 C15 C14 -170.9(2) . . . . ?
C13 C14 C15 O2 -160.1(2) . . . . ?
S1 C14 C15 O2 11.9(3) . . . . ?
C13 C14 C15 N7 17.8(4) . . . . ?
S1 C14 C15 N7 -170.27(16) . . . . ?
C15 N7 C16 C17 104.3(3) . . . . ?
C15 N7 C16 C21 -78.6(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
N7 C16 C17 C18 177.5(2) . . . . ?
C21 C16 C17 C22B 177.6(9) . . . . ?
N7 C16 C17 C22B -5.2(10) . . . . ?
C21 C16 C17 Cl1A -178.8(2) . . . . ?
N7 C16 C17 Cl1A -1.7(3) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C22B C17 C18 C19 -177.0(9) . . . . ?
Cl1A C17 C18 C19 179.5(2) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C19 C20 C21 C22A -172.5(7) . . . . ?
C19 C20 C21 Cl1B -179.0(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
N7 C16 C21 C20 -178.1(2) . . . . ?
C17 C16 C21 C22A 172.4(7) . . . . ?
N7 C16 C21 C22A -4.8(7) . . . . ?
C17 C16 C21 Cl1B 179.0(3) . . . . ?
N7 C16 C21 Cl1B 1.8(4) . . . . ?
C3 N1 C2 C1 -174.9(2) . . . . ?
C6 N1 C2 C1 65.7(3) . . . . ?
O1 C1 C2 N1 58.0(3) . . . . ?

_refine_diff_density_max         0.855
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.062

