# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_gr0773
_database_code_depnum_ccdc_archive 'CCDC 1029497'
_audit_update_record             
;
2014-10-16 deposited with the CCDC.
2014-11-26 downloaded from the CCDC.
;

_chemical_formula_sum            'C23 H17 Cl1 N2 O1 S1'
_chemical_formula_moiety         ?
_chemical_formula_weight         404.93
_chemical_melting_point          ?

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P_1_21_1
_symmetry_space_group_name_Hall  p_2y1

loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,-z

_cell_length_a                   13.6665(6)
_cell_length_b                   5.3783(2)
_cell_length_c                   14.1760(6)
_cell_angle_alpha                90.00000
_cell_angle_beta                 115.422(2)
_cell_angle_gamma                90.00000
_cell_volume                     941.08(7)
_cell_formula_units_Z            2

_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178

_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      66.78
_cell_measurement_temperature    100

_exptl_absorpt_coefficient_mu    2.962
_exptl_crystal_description       rod-like
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            colourless

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?

_exptl_absorpt_correction_type   multiscan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.4529
_exptl_absorpt_correction_T_max  0.7529

_diffrn_reflns_number            22918
_reflns_number_total             3240
_reflns_Friedel_coverage         .796
_reflns_number_gt                3231
_reflns_threshold_expression     'I>  2.00 sig(I)'

_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_full        ?
_diffrn_measured_fraction_theta_max ?
_diffrn_measured_fraction_theta_full ?
_diffrn_reflns_av_R_equivalents  .02
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ? #<< do not append units
_diffrn_standards_decay_%        ? #<< do not append %


_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           .026
_refine_ls_wR_factor_ref         .032
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_number_reflns         3231
_refine_ls_number_parameters     320
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
1/[2.5σ²(F)]
;
_refine_ls_hydrogen_treatment    refall
_refine_ls_shift/su_max          .
_refine_diff_density_min         -.199
_refine_diff_density_max         .267

_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       .00000
_refine_ls_abs_structure_details 'Flack parameter'
_refine_ls_abs_structure_Flack   0.0579(146)


# 3. Information for the "methods" section
#-----------------------------------------

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'


# 4. Supplementary data for validation and tables
#------------------------------------------------

loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 46 .017 .009 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
H ? 0 34 0 0 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
O ? 0 2 .047 .032 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
N ? 0 4 .029 .018 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
S ? 0 2 .319 .557 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'
Cl ? 0 2 .348 .702 'IT Vol C. Table 6.1.1.4  Table 6.1.1.5'

loop_
_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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S .57895(3) .9956(4) .74824(3) .01647(18) Uani ? ? 1.00000 ? ?
Cl .10259(3) .8498(4) .05749(3) .0256(2) Uani ? ? 1.00000 ? ?
C19 .20839(14) .5146(5) .33570(13) .0179(7) Uani ? ? 1.00000 ? ?
C2 .53904(14) .4552(5) .91701(13) .0187(7) Uani ? ? 1.00000 ? ?
C22 .25048(15) .9478(5) .25410(14) .0185(8) Uani ? ? 1.00000 ? ?
C5 .67660(14) .8720(5) .96133(13) .0184(7) Uani ? ? 1.00000 ? ?
N2 .43435(11) .8038(5) .56951(11) .0172(6) Uani ? ? 1.00000 ? ?
C23 .30830(14) .8937(5) .35963(14) .0178(7) Uani ? ? 1.00000 ? ?
C4 .68342(15) .7111(6) 1.04059(14) .0201(7) Uani ? ? 1.00000 ? ?
C20 .15002(15) .5657(5) .22984(14) .0192(7) Uani ? ? 1.00000 ? ?
C3 .61575(14) .5059(5) 1.01848(13) .0205(7) Uani ? ? 1.00000 ? ?
C18 .28901(14) .6737(5) .40150(13) .0161(7) Uani ? ? 1.00000 ? ?
C7 .47832(14) .7868(5) .66840(13) .0163(7) Uani ? ? 1.00000 ? ?
C21 .17329(14) .7823(5) .19052(13) .0188(7) Uani ? ? 1.00000 ? ?
C12 .12231(16) .7512(6) .79334(15) .0267(9) Uani ? ? 1.00000 ? ?
C15 .08461(15) .4653(6) .61840(14) .0242(8) Uani ? ? 1.00000 ? ?
C6 .59970(14) .8223(5) .86051(12) .0168(7) Uani ? ? 1.00000 ? ?
C10 .15524(14) .6666(5) .64147(13) .0172(7) Uani ? ? 1.00000 ? ?
C1 .53156(14) .6172(5) .83796(13) .0163(7) Uani ? ? 1.00000 ? ?
C11 .17258(16) .8083(5) .72883(14) .0212(8) Uani ? ? 1.00000 ? ?
C8 .36790(13) .4493(5) .68500(13) .0158(7) Uani ? ? 1.00000 ? ?
C9 .21356(14) .7276(5) .57520(13) .0181(7) Uani ? ? 1.00000 ? ?
C14 .03487(16) .4051(6) .68266(15) .0270(9) Uani ? ? 1.00000 ? ?
C13 .05407(16) .5480(6) .77048(15) .0260(8) Uani ? ? 1.00000 ? ?
O1 .35058(10) .2826(5) .73328(9) .0210(5) Uani ? ? 1.00000 ? ?
N1 .45943(12) .6029(5) .73022(11) .0153(6) Uani ? ? 1.00000 ? ?
C16 .29203(13) .5209(5) .57387(13) .0167(7) Uani ? ? 1.00000 ? ?
C17 .35882(14) .6019(5) .51456(13) .0164(7) Uani ? ? 1.00000 ? ?
H17 .4032(14) .462(4) .5131(13) .008(4) Uiso ? ? 1.00000 ? ?
H22 .2628(15) 1.089(4) .2254(14) .008(4) Uiso ? ? 1.00000 ? ?
H13 .0216(16) .507(4) .8143(16) .022(5) Uiso ? ? 1.00000 ? ?
H15 .0741(17) .372(4) .5597(17) .024(5) Uiso ? ? 1.00000 ? ?
H19 .1932(17) .363(4) .3616(16) .023(5) Uiso ? ? 1.00000 ? ?
H3 .6196(16) .400(4) 1.0715(15) .015(5) Uiso ? ? 1.00000 ? ?
H5 .718(2) .995(5) .9707(18) .030(6) Uiso ? ? 1.00000 ? ?
H14 -.0084(18) .274(4) .6690(16) .017(5) Uiso ? ? 1.00000 ? ?
H2 .4946(17) .311(4) .9052(15) .013(4) Uiso ? ? 1.00000 ? ?
H23 .3606(16) 1.010(4) .4041(15) .018(5) Uiso ? ? 1.00000 ? ?
H4 .7332(17) .742(4) 1.1120(17) .017(5) Uiso ? ? 1.00000 ? ?
H20 .1007(17) .452(4) .1870(16) .019(5) Uiso ? ? 1.00000 ? ?
H11 .2148(18) .925(4) .7415(17) .021(6) Uiso ? ? 1.00000 ? ?
H9b .254(2) .874(5) .5960(19) .037(6) Uiso ? ? 1.00000 ? ?
H9a .1605(16) .755(4) .5004(16) .014(5) Uiso ? ? 1.00000 ? ?
H12 .1382(18) .857(5) .8569(18) .032(6) Uiso ? ? 1.00000 ? ?
H16 .2519(15) .366(17) .5426(14) .012(4) Uiso ? ? 1.00000 ? ?



# 5. Molecular Geometry
#----------------------

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag #<< enter y(es) for value to be published
S C6 . . 1.759(2) ?
S C7 . . 1.760(3) ?
Cl C21 . . 1.7485(18) ?
C19 H19 . . .95(2) ?
C19 C18 . . 1.391(3) ?
C19 C20 . . 1.391(2) ?
C2 H2 . . .95(2) ?
C2 C1 . . 1.388(3) ?
C2 C3 . . 1.396(2) ?
C22 H22 . . .91(2) ?
C22 C21 . . 1.379(3) ?
C22 C23 . . 1.390(2) ?
C5 H5 . . .84(3) ?
C5 C6 . . 1.389(2) ?
C5 C4 . . 1.389(3) ?
N2 C7 . . 1.269(2) ?
N2 C17 . . 1.470(3) ?
C23 H23 . . .96(2) ?
C23 C18 . . 1.398(4) ?
C4 H4 . . .96(2) ?
C4 C3 . . 1.386(4) ?
C20 H20 . . .92(2) ?
C20 C21 . . 1.386(4) ?
C3 H3 . . .93(2) ?
C18 C17 . . 1.522(2) ?
C7 N1 . . 1.416(3) ?
C12 H12 . . 1.01(3) ?
C12 C13 . . 1.382(4) ?
C12 C11 . . 1.394(4) ?
C15 H15 . . .93(2) ?
C15 C14 . . 1.389(4) ?
C15 C10 . . 1.393(4) ?
C6 C1 . . 1.389(4) ?
C10 C11 . . 1.385(3) ?
C10 C9 . . 1.506(3) ?
C1 N1 . . 1.420(2) ?
C11 H11 . . .82(2) ?
C8 O1 . . 1.212(3) ?
C8 N1 . . 1.404(3) ?
C8 C16 . . 1.517(2) ?
C9 H9b . . .94(3) ?
C9 H9a . . 1.006(18) ?
C9 C16 . . 1.550(3) ?
C14 H14 . . .89(2) ?
C14 C13 . . 1.389(3) ?
C13 H13 . . .93(3) ?
C16 H16 . . .99(8) ?
C16 C17 . . 1.545(3) ?
C17 H17 . . .97(2) ?

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_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag #<< enter yes for value to be published
C6 S C7 . . . 91.24(13) ?
H19 C19 C18 . . . 120.6(11) ?
H19 C19 C20 . . . 117.8(11) ?
C18 C19 C20 . . . 121.6(2) ?
H2 C2 C1 . . . 123.2(11) ?
H2 C2 C3 . . . 118.6(11) ?
C1 C2 C3 . . . 118.1(2) ?
H22 C22 C21 . . . 118.8(10) ?
H22 C22 C23 . . . 121.8(10) ?
C21 C22 C23 . . . 119.4(2) ?
H5 C5 C6 . . . 118.2(16) ?
H5 C5 C4 . . . 123.7(15) ?
C6 C5 C4 . . . 118.1(2) ?
C7 N2 C17 . . . 115.1(2) ?
H23 C23 C22 . . . 119.4(14) ?
H23 C23 C18 . . . 119.9(13) ?
C22 C23 C18 . . . 120.7(2) ?
H4 C4 C3 . . . 118.5(14) ?
H4 C4 C5 . . . 121.0(14) ?
C3 C4 C5 . . . 120.42(16) ?
H20 C20 C21 . . . 121.5(14) ?
H20 C20 C19 . . . 120.0(14) ?
C21 C20 C19 . . . 118.4(2) ?
H3 C3 C4 . . . 120.3(11) ?
H3 C3 C2 . . . 118.2(11) ?
C4 C3 C2 . . . 121.4(2) ?
C19 C18 C23 . . . 118.38(16) ?
C19 C18 C17 . . . 120.5(2) ?
C23 C18 C17 . . . 120.98(18) ?
N2 C7 N1 . . . 127.4(2) ?
N2 C7 S . . . 122.2(2) ?
N1 C7 S . . . 110.32(12) ?
C22 C21 C20 . . . 121.52(17) ?
C22 C21 Cl . . . 119.0(2) ?
C20 C21 Cl . . . 119.48(16) ?
H12 C12 C13 . . . 121.4(16) ?
H12 C12 C11 . . . 119.0(16) ?
C13 C12 C11 . . . 119.6(2) ?
H15 C15 C14 . . . 122.0(16) ?
H15 C15 C10 . . . 117.2(16) ?
C14 C15 C10 . . . 120.8(2) ?
C5 C6 C1 . . . 121.7(2) ?
C5 C6 S . . . 125.9(2) ?
C1 C6 S . . . 112.38(12) ?
C11 C10 C15 . . . 118.2(2) ?
C11 C10 C9 . . . 120.3(2) ?
C15 C10 C9 . . . 121.5(2) ?
C2 C1 C6 . . . 120.18(15) ?
C2 C1 N1 . . . 127.6(2) ?
C6 C1 N1 . . . 112.2(2) ?
H11 C11 C10 . . . 117(2) ?
H11 C11 C12 . . . 121.6(19) ?
C10 C11 C12 . . . 121.5(2) ?
O1 C8 N1 . . . 121.99(15) ?
O1 C8 C16 . . . 124.21(17) ?
N1 C8 C16 . . . 113.7(2) ?
H9b C9 H9a . . . 105.7(18) ?
H9b C9 C10 . . . 113(2) ?
H9b C9 C16 . . . 106.6(17) ?
H9a C9 C10 . . . 110.8(14) ?
H9a C9 C16 . . . 106.4(13) ?
C10 C9 C16 . . . 113.9(2) ?
H14 C14 C15 . . . 120.7(17) ?
H14 C14 C13 . . . 119.2(17) ?
C15 C14 C13 . . . 120.1(2) ?
H13 C13 C12 . . . 119.8(13) ?
H13 C13 C14 . . . 120.4(13) ?
C12 C13 C14 . . . 119.8(2) ?
C8 N1 C7 . . . 119.46(14) ?
C8 N1 C1 . . . 126.4(2) ?
C7 N1 C1 . . . 113.6(2) ?
H16 C16 C8 . . . 104(3) ?
H16 C16 C17 . . . 109.6(14) ?
H16 C16 C9 . . . 111(3) ?
C8 C16 C17 . . . 109.66(14) ?
C8 C16 C9 . . . 109.71(17) ?
C17 C16 C9 . . . 112.2(2) ?
H17 C17 N2 . . . 106.2(10) ?
H17 C17 C18 . . . 106.8(10) ?
H17 C17 C16 . . . 108.3(13) ?
N2 C17 C18 . . . 110.5(2) ?
N2 C17 C16 . . . 111.36(17) ?
C18 C17 C16 . . . 113.26(15) ?

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 #<< enter yes for value to be published
C6 S C7 N2 . . . . -174.3(2) ?
C6 S C7 N1 . . . . 3.65(19) ?
C7 S C6 C5 . . . . 177.0(2) ?
C7 S C6 C1 . . . . -1.0(2) ?
C18 C19 C20 C21 . . . . -.5(4) ?
C18 C19 C20 H20 . . . . 175.5(19) ?
H19 C19 C20 C21 . . . . -178.4(18) ?
H19 C19 C20 H20 . . . . -2(3) ?
C20 C19 C18 C23 . . . . 2.2(4) ?
C20 C19 C18 C17 . . . . -174.2(2) ?
H19 C19 C18 C23 . . . . 180.0(18) ?
H19 C19 C18 C17 . . . . 3.6(19) ?
C1 C2 C3 C4 . . . . -.3(4) ?
C1 C2 C3 H3 . . . . 178.5(17) ?
H2 C2 C3 C4 . . . . 179.4(17) ?
H2 C2 C3 H3 . . . . -2(2) ?
C3 C2 C1 C6 . . . . .4(3) ?
C3 C2 C1 N1 . . . . -179.4(2) ?
H2 C2 C1 C6 . . . . -179.3(18) ?
H2 C2 C1 N1 . . . . .8(18) ?
C21 C22 C23 C18 . . . . .1(4) ?
C21 C22 C23 H23 . . . . -178.5(18) ?
H22 C22 C23 C18 . . . . -178.9(17) ?
H22 C22 C23 H23 . . . . 2(2) ?
C23 C22 C21 Cl . . . . -178.97(19) ?
C23 C22 C21 C20 . . . . 1.6(4) ?
H22 C22 C21 Cl . . . . .1(17) ?
H22 C22 C21 C20 . . . . -179.3(16) ?
C6 C5 C4 C3 . . . . .7(4) ?
C6 C5 C4 H4 . . . . -177.2(18) ?
H5 C5 C4 C3 . . . . -177(2) ?
H5 C5 C4 H4 . . . . 5(3) ?
C4 C5 C6 S . . . . -178.4(2) ?
C4 C5 C6 C1 . . . . -.6(4) ?
H5 C5 C6 S . . . . 0(2) ?
H5 C5 C6 C1 . . . . 178(2) ?
C17 N2 C7 S . . . . 174.92(17) ?
C17 N2 C7 N1 . . . . -2.7(3) ?
C7 N2 C17 C18 . . . . 164.8(2) ?
C7 N2 C17 C16 . . . . 38.0(3) ?
C7 N2 C17 H17 . . . . -79.8(12) ?
C22 C23 C18 C19 . . . . -2.0(4) ?
C22 C23 C18 C17 . . . . 174.4(2) ?
H23 C23 C18 C19 . . . . 176.6(18) ?
H23 C23 C18 C17 . . . . -7.0(18) ?
C5 C4 C3 C2 . . . . -.3(4) ?
C5 C4 C3 H3 . . . . -179.0(17) ?
H4 C4 C3 C2 . . . . 177.7(17) ?
H4 C4 C3 H3 . . . . -1(2) ?
C19 C20 C21 Cl . . . . 179.16(19) ?
C19 C20 C21 C22 . . . . -1.4(4) ?
H20 C20 C21 Cl . . . . 3.2(19) ?
H20 C20 C21 C22 . . . . -177.4(19) ?
C19 C18 C17 N2 . . . . -177.3(2) ?
C19 C18 C17 C16 . . . . -51.5(3) ?
C19 C18 C17 H17 . . . . 67.6(13) ?
C23 C18 C17 N2 . . . . 6.4(3) ?
C23 C18 C17 C16 . . . . 132.2(2) ?
C23 C18 C17 H17 . . . . -108.7(13) ?
S C7 N1 C1 . . . . -5.5(3) ?
S C7 N1 C8 . . . . 167.07(19) ?
N2 C7 N1 C1 . . . . 172.3(2) ?
N2 C7 N1 C8 . . . . -15.1(4) ?
C13 C12 C11 C10 . . . . .4(3) ?
C13 C12 C11 H11 . . . . -178.1(17) ?
H12 C12 C11 C10 . . . . 178.9(14) ?
H12 C12 C11 H11 . . . . 0(2) ?
C11 C12 C13 C14 . . . . -1.0(3) ?
C11 C12 C13 H13 . . . . 178.6(14) ?
H12 C12 C13 C14 . . . . -179.4(14) ?
H12 C12 C13 H13 . . . . 0(2) ?
C14 C15 C10 C11 . . . . -1.5(3) ?
C14 C15 C10 C9 . . . . 177.3(2) ?
H15 C15 C10 C11 . . . . -179.8(14) ?
H15 C15 C10 C9 . . . . -1.0(14) ?
C10 C15 C14 C13 . . . . .9(3) ?
C10 C15 C14 H14 . . . . -178.1(16) ?
H15 C15 C14 C13 . . . . 179.1(15) ?
H15 C15 C14 H14 . . . . 0(2) ?
S C6 C1 C2 . . . . 178.1(2) ?
S C6 C1 N1 . . . . -2.0(3) ?
C5 C6 C1 C2 . . . . .0(4) ?
C5 C6 C1 N1 . . . . 179.9(2) ?
C15 C10 C11 C12 . . . . .8(3) ?
C15 C10 C11 H11 . . . . 179.4(16) ?
C9 C10 C11 C12 . . . . -177.9(2) ?
C9 C10 C11 H11 . . . . .6(17) ?
C15 C10 C9 C16 . . . . -62.6(2) ?
C15 C10 C9 H9b . . . . 175.6(15) ?
C15 C10 C9 H9a . . . . 57.3(13) ?
C11 C10 C9 C16 . . . . 116.1(2) ?
C11 C10 C9 H9b . . . . -5.7(15) ?
C11 C10 C9 H9a . . . . -124.0(12) ?
C2 C1 N1 C7 . . . . -175.2(2) ?
C2 C1 N1 C8 . . . . 12.8(4) ?
C6 C1 N1 C7 . . . . 4.9(3) ?
C6 C1 N1 C8 . . . . -167.1(2) ?
O1 C8 N1 C7 . . . . 176.8(2) ?
O1 C8 N1 C1 . . . . -11.6(4) ?
C16 C8 N1 C7 . . . . -6.1(3) ?
C16 C8 N1 C1 . . . . 165.5(2) ?
O1 C8 C16 C9 . . . . 92.2(3) ?
O1 C8 C16 C17 . . . . -144.1(2) ?
O1 C8 C16 H16 . . . . -27(2) ?
N1 C8 C16 C9 . . . . -84.8(2) ?
N1 C8 C16 C17 . . . . 38.8(3) ?
N1 C8 C16 H16 . . . . 156(2) ?
C10 C9 C16 C8 . . . . -51.9(2) ?
C10 C9 C16 C17 . . . . -174.06(14) ?
C10 C9 C16 H16 . . . . 63(2) ?
H9b C9 C16 C8 . . . . 73.3(17) ?
H9b C9 C16 C17 . . . . -48.9(17) ?
H9b C9 C16 H16 . . . . -172(3) ?
H9a C9 C16 C8 . . . . -174.3(13) ?
H9a C9 C16 C17 . . . . 63.6(13) ?
H9a C9 C16 H16 . . . . -59(3) ?
C15 C14 C13 C12 . . . . .4(3) ?
C15 C14 C13 H13 . . . . -179.2(14) ?
H14 C14 C13 C12 . . . . 179.3(15) ?
H14 C14 C13 H13 . . . . 0(2) ?
C8 C16 C17 N2 . . . . -55.5(3) ?
C8 C16 C17 C18 . . . . 179.2(2) ?
C8 C16 C17 H17 . . . . 60.9(10) ?
C9 C16 C17 N2 . . . . 66.65(18) ?
C9 C16 C17 C18 . . . . -58.6(2) ?
C9 C16 C17 H17 . . . . -176.9(9) ?
H16 C16 C17 N2 . . . . -170(3) ?
H16 C16 C17 C18 . . . . 65(3) ?
H16 C16 C17 H17 . . . . -53(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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 #<< enter yes for value to be published
? ? ? ? ? ? ? ? ? ? ?

#--------------------------------------------------------------------------
#       Items which are non-mandatory for Acta C submissions
#--------------------------------------------------------------------------

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H9b H9a 1.55(3) . . ?
C10 H11 1.90(2) . . ?
C6 H5 1.93(2) . . ?
C12 H11 1.95(3) . . ?
N2 H17 1.97(2) . . ?
C13 H14 1.98(2) . . ?
C4 H5 1.98(3) . . ?
C21 H22 1.98(2) . . ?
C15 H14 1.99(3) . . ?
C10 H15 2.00(2) . . ?
C2 H3 2.006(19) . . ?
C8 H16 2.01(3) . . ?
C19 H20 2.014(18) . . ?
C12 H13 2.01(2) . . ?
C4 H3 2.02(2) . . ?
C20 H19 2.02(2) . . ?
C21 H20 2.02(2) . . ?
C23 H22 2.02(2) . . ?
C14 H13 2.03(3) . . ?
C16 H9b 2.03(3) . . ?
C18 H17 2.027(16) . . ?
C3 H4 2.030(19) . . ?
C3 H2 2.033(18) . . ?
C22 H23 2.037(18) . . ?
C14 H15 2.04(3) . . ?
C18 H19 2.05(2) . . ?
C18 H23 2.05(2) . . ?
C5 H4 2.06(2) . . ?
C10 H9b 2.06(3) . . ?
C16 H17 2.07(2) . . ?
C1 H2 2.07(2) . . ?
C16 H9a 2.073(19) . . ?
C11 H12 2.08(3) . . ?
C10 H9a 2.09(2) . . ?
C13 H12 2.09(2) . . ?
C17 H16 2.10(6) . . ?
C9 H16 2.12(9) . . ?
O1 N1 2.289(3) . . ?
H3 H2 2.29(2) . . ?
H13 H14 2.29(3) . . ?
H19 H20 2.30(3) . . ?
H3 H4 2.31(3) . . ?
C7 C17 2.314(2) . . ?
H11 H12 2.32(4) . . ?
C6 N1 2.332(3) . . ?
H15 H14 2.33(4) . . ?
H19 H16 2.34(3) . . ?
H17 H16 2.34(4) . . ?
H22 H23 2.34(3) . . ?
H5 H4 2.36(4) . . ?
H11 H9b 2.36(4) . . ?
H13 H12 2.37(3) . . ?
C7 C1 2.374(3) . . ?
H9a H16 2.38(8) . . ?
C4 C6 2.382(2) . . ?
C15 C11 2.384(4) . . ?
C19 C21 2.386(3) . . ?
C3 C1 2.388(2) . . ?
C23 C21 2.390(2) . . ?
N2 H23 2.39(2) . . ?
O1 H2 2.392(16) . . ?
C19 C23 2.395(4) . . ?
C12 C14 2.397(4) . . ?
C11 C13 2.398(4) . . ?
C15 C13 2.407(3) . . ?
C2 C6 2.408(4) . . ?
C5 C3 2.409(4) . . ?
N2 N1 2.409(3) . . ?
H14 H9a 2.41(2) . '2 546' ?
C22 C20 2.413(4) . . ?
O1 C16 2.416(3) . . ?
C10 C14 2.419(4) . . ?
C22 C18 2.423(3) . . ?
C12 C10 2.424(3) . . ?
C2 C4 2.427(3) . . ?
C5 C1 2.427(3) . . ?
C20 C18 2.429(2) . . ?
C7 C8 2.435(3) . . ?
N1 C16 2.447(2) . . ?
N2 C18 2.459(2) . . ?
O1 H16 2.49(2) . . ?
N2 C16 2.491(3) . . ?
C8 C17 2.504(3) . . ?
C11 C9 2.508(3) . . ?
C8 C9 2.509(3) . . ?
C7 C6 2.515(2) . . ?
C2 N1 2.521(2) . . ?
C1 C8 2.521(2) . . ?
C15 C9 2.529(4) . . ?
C19 C17 2.530(2) . . ?
H4 H11 2.54(3) . '2 647' ?
C23 C17 2.542(3) . . ?
H15 H16 2.54(3) . . ?
C18 C16 2.562(3) . . ?
C10 C16 2.562(3) . . ?
C9 C17 2.570(3) . . ?
C9 H11 2.58(3) . . ?
C11 H9b 2.59(3) . . ?
S N1 2.614(3) . . ?
S C1 2.624(3) . . ?
H4 H12 2.63(3) . '2 647' ?
C17 H9b 2.63(3) . . ?
C9 H15 2.64(2) . . ?
C7 H17 2.647(18) . . ?
H3 H11 2.65(2) . '2 647' ?
S N2 2.6626(18) . . ?
N2 H9b 2.67(3) . . ?
C8 H17 2.68(2) . . ?
H15 H9a 2.69(3) . . ?
C17 H19 2.69(2) . . ?
Cl C22 2.7008(17) . . ?
C17 H23 2.70(2) . . ?
O1 H11 2.71(3) . '1 545' ?
C18 H9a 2.71(3) . . ?
Cl C20 2.714(3) . . ?
C7 C16 2.719(3) . . ?
C8 H9b 2.74(3) . . ?
C3 C6 2.745(3) . . ?
C3 H2 2.75(2) . '2 657' ?
H9b H16 2.75(9) . '1 565' ?
C17 H9a 2.76(2) . . ?
C11 C14 2.760(4) . . ?
N1 C17 2.762(2) . . ?
Cl H22 2.764(17) . . ?
N2 C23 2.766(2) . . ?
C19 C22 2.769(4) . . ?
C12 C15 2.772(3) . . ?
C4 C1 2.774(2) . . ?
C18 C21 2.780(2) . . ?
C19 H17 2.782(14) . . ?
C23 C20 2.785(3) . . ?
C15 H9a 2.79(2) . . ?
N1 H2 2.80(2) . . ?
C10 C13 2.799(3) . . ?
H17 H19 2.80(2) . . ?
H3 H2 2.81(3) . '2 657' ?
H17 H23 2.81(3) . '1 545' ?
C18 H16 2.81(6) . . ?
S C5 2.8084(19) . . ?
C10 H16 2.81(6) . . ?
C2 C5 2.818(4) . . ?
C7 H9b 2.82(3) . . ?
Cl H20 2.82(2) . . ?
H22 H20 2.83(3) . '1 565' ?
H19 H23 2.83(3) . '1 545' ?
H9b H16 2.83(9) . . ?
C19 H16 2.85(3) . . ?
C16 H19 2.85(2) . . ?
O1 H9b 2.85(2) . '1 545' ?
O1 H4 2.89(3) . '2 647' ?
H22 H19 2.90(3) . '1 565' ?
C21 H13 2.90(2) . '2 556' ?
S H5 2.90(2) . . ?
C4 H2 2.90(3) . '2 657' ?
C1 O1 2.899(3) . . ?
N2 C8 2.901(3) . . ?
H13 H20 2.92(3) . '2 556' ?
C2 O1 2.919(2) . . ?
C6 H22 2.92(2) . '2 646' ?
C14 H9a 2.927(17) . '2 546' ?
N1 H17 2.933(18) . . ?
H17 H23 2.94(3) . '2 646' ?
C4 H12 2.94(2) . '2 647' ?
C10 C8 2.942(3) . . ?
C8 H2 2.942(18) . . ?
C15 H16 2.96(3) . . ?
C19 H9a 2.98(2) . . ?
C23 H19 2.98(2) . '1 565' ?
S H22 2.98(2) . '2 646' ?
C22 H19 2.99(3) . '1 565' ?
N1 H9b 3.00(2) . . ?
C20 H22 3.01(2) . '1 545' ?
C16 H15 3.01(2) . . ?
H15 H9a 3.01(3) . '2 546' ?
H3 H12 3.03(3) . '2 647' ?
H2 H4 3.04(3) . '2 647' ?
C19 H22 3.04(2) . '1 545' ?
N2 H17 3.04(2) . '2 656' ?
C19 H14 3.04(3) . '2 556' ?
H19 H9a 3.04(3) . . ?
C23 H17 3.061(18) . . ?
C18 C9 3.064(3) . . ?
C19 C16 3.065(2) . . ?
C11 H3 3.069(16) . '2 657' ?
C20 H14 3.07(3) . '2 556' ?
N2 C9 3.080(3) . . ?
Cl H12 3.08(3) . '1 554' ?
H5 H12 3.08(3) . '2 657' ?
Cl H13 3.09(3) . '2 556' ?
H20 H12 3.09(3) . '2 546' ?
N2 H23 3.10(2) . '2 646' ?
C15 H11 3.11(2) . . ?
C2 C8 3.112(2) . . ?
C11 H4 3.11(2) . '2 657' ?
C13 H4 3.13(2) . '2 647' ?
C13 H11 3.14(3) . . ?
C3 H12 3.16(2) . '2 647' ?
C1 H5 3.17(2) . . ?
C7 H23 3.17(3) . '2 646' ?
C15 C16 3.172(3) . . ?
C10 O1 3.179(3) . . ?
C18 H9b 3.18(3) . . ?
C11 H9a 3.18(2) . . ?
C3 H5 3.18(3) . . ?
C4 H11 3.19(2) . '2 647' ?
C6 H2 3.19(2) . '1 565' ?
C12 H14 3.19(2) . . ?
C9 N1 3.198(2) . . ?
H3 H5 3.20(4) . '1 545' ?
C20 H13 3.20(2) . '2 556' ?
N1 H16 3.20(4) . . ?
C11 H15 3.21(2) . . ?
C1 H3 3.22(2) . . ?
C10 H14 3.22(3) . . ?
C3 H11 3.22(2) . '2 647' ?
C20 H22 3.22(2) . . ?
C12 H4 3.22(2) . '2 657' ?
C21 H19 3.24(2) . . ?
C15 H9a 3.24(2) . '2 546' ?
C11 H13 3.24(3) . . ?
H19 H14 3.24(3) . '2 556' ?
C1 H3 3.24(2) . '2 657' ?
C22 H20 3.24(2) . . ?
C5 H3 3.24(2) . . ?
C15 H13 3.25(3) . . ?
C21 H23 3.250(18) . . ?
C18 H20 3.251(18) . . ?
C18 H22 3.25(2) . . ?
C13 H15 3.26(3) . . ?
H5 H2 3.26(3) . '1 565' ?
H17 H23 3.26(3) . . ?
C19 H23 3.26(2) . . ?
C6 H4 3.26(2) . . ?
C23 H19 3.26(2) . . ?
C9 O1 3.264(3) . . ?
C13 H20 3.27(2) . '2 556' ?
Cl H5 3.27(3) . '2 646' ?
C5 H2 3.27(2) . '1 565' ?
C4 H2 3.27(2) . . ?
C3 H5 3.28(3) . '1 545' ?
C2 H3 3.28(2) . '2 657' ?
C2 H4 3.281(18) . . ?
C22 H20 3.29(2) . '1 565' ?
C6 H2 3.29(2) . . ?
C7 C9 3.292(3) . . ?
H11 H9a 3.30(3) . . ?
C1 H22 3.30(2) . '2 646' ?
C19 H23 3.30(2) . '1 545' ?
C12 H4 3.31(2) . '2 647' ?
C15 H9b 3.31(3) . . ?
C12 H3 3.310(18) . '2 657' ?
H14 H20 3.31(4) . '2 546' ?
C14 H12 3.32(2) . . ?
C10 H12 3.32(3) . . ?
C2 H5 3.33(3) . '1 545' ?
O1 H3 3.33(2) . '2 647' ?
N2 H16 3.33(7) . . ?
C15 H15 3.34(2) . '2 556' ?
H14 H11 3.35(3) . '1 545' ?
C8 H9a 3.350(17) . . ?
C2 H2 3.35(2) . '2 657' ?
H15 H15 3.35(3) . '2 556' ?
H15 H15 3.35(3) . '2 546' ?
C12 H20 3.36(3) . '2 556' ?
C11 H14 3.36(2) . '1 565' ?
S C23 3.364(3) . '2 656' ?
C7 H22 3.368(19) . '2 646' ?
H13 H4 3.37(3) . '2 647' ?
S H2 3.37(2) . '1 565' ?
C14 H4 3.372(18) . '2 647' ?
S C22 3.379(3) . '2 656' ?
C9 H17 3.39(2) . . ?
C10 H15 3.391(18) . '2 556' ?
C12 H14 3.39(2) . '1 565' ?
C19 C22 3.396(4) . '1 545' ?
H14 H12 3.40(3) . '1 545' ?
C9 H14 3.402(18) . '2 556' ?
C12 H5 3.40(2) . '2 647' ?
S O1 3.406(2) . '1 565' ?
C14 H11 3.41(2) . '1 545' ?
H13 H20 3.41(3) . '2 546' ?
C15 O1 3.428(2) . . ?
C22 H13 3.43(2) . '2 556' ?
Cl H20 3.431(18) . 2 ?
H15 H11 3.44(3) . '1 545' ?
N2 H9a 3.45(2) . . ?
C5 H22 3.45(2) . '2 646' ?
C8 H9b 3.45(3) . '1 545' ?
C4 O1 3.452(3) . '2 657' ?
S C18 3.460(2) . '2 656' ?
C15 H11 3.46(2) . '1 545' ?
H9a H16 3.47(9) . '1 565' ?
S C21 3.475(2) . '2 656' ?
C23 H9a 3.48(3) . . ?
C5 H3 3.49(2) . '1 565' ?
H23 H16 3.50(6) . '1 565' ?
H13 H19 3.50(3) . '2 556' ?
C11 O1 3.506(3) . '1 565' ?
C9 H19 3.52(2) . . ?
C13 H19 3.52(2) . '2 556' ?
C7 O1 3.519(3) . '1 565' ?
H15 H9b 3.52(4) . '1 545' ?
C9 H16 3.53(9) . '1 565' ?
H17 H9b 3.53(4) . . ?
C17 H23 3.53(2) . '2 646' ?
H15 H9b 3.54(4) . . ?
C6 H3 3.55(2) . '2 657' ?
O1 H15 3.547(19) . . ?
C17 H23 3.55(2) . '1 545' ?
C16 H9b 3.55(3) . '1 545' ?
C7 O1 3.553(3) . . ?
C19 C9 3.555(3) . . ?
C22 C20 3.556(4) . '1 565' ?
C11 C8 3.559(3) . . ?
H13 H5 3.56(3) . '2 647' ?
C18 H14 3.56(2) . '2 556' ?
C19 C23 3.569(4) . '1 545' ?
C21 H5 3.57(3) . '2 646' ?
C15 C8 3.571(3) . . ?
C2 C5 3.571(4) . '1 545' ?
N1 H22 3.57(2) . '2 646' ?
C14 H11 3.58(2) . . ?
C2 C3 3.579(4) . '2 647' ?
C23 H17 3.582(17) . '2 656' ?
S C19 3.584(2) . '2 656' ?
S C8 3.586(3) . '1 565' ?
O1 C17 3.588(3) . . ?
C2 C4 3.591(3) . '2 647' ?
C7 H23 3.59(2) . . ?
C21 H14 3.59(3) . '2 556' ?
N2 C1 3.594(2) . . ?
C3 H3 3.60(2) . '2 657' ?
C11 C16 3.600(3) . . ?
C5 H2 3.60(3) . '2 657' ?
S C20 3.601(2) . '2 656' ?
C18 C7 3.602(2) . . ?
H17 H9a 3.61(3) . . ?
C8 H11 3.61(3) . . ?
H3 H2 3.61(3) . '2 647' ?
S N1 3.612(3) . '1 565' ?
N2 H17 3.62(2) . '1 565' ?
O1 H17 3.62(2) . . ?
C7 H16 3.63(6) . . ?
H22 H5 3.63(4) . '2 656' ?
C11 C14 3.635(4) . '1 565' ?
Cl H13 3.64(2) . '1 554' ?
S C2 3.640(3) . '1 565' ?
C9 H15 3.64(2) . '2 556' ?
C5 N1 3.645(2) . . ?
C11 H14 3.65(2) . . ?
C8 H15 3.65(2) . . ?
C4 C12 3.653(3) . '2 647' ?
C23 H17 3.654(19) . '1 565' ?
C2 H5 3.66(3) . . ?
C3 O1 3.663(3) . '2 657' ?
C3 C11 3.665(2) . '2 647' ?
O1 H9b 3.67(3) . . ?
C13 H5 3.67(2) . '2 647' ?
C6 H3 3.67(2) . . ?
C21 C13 3.671(3) . '2 556' ?
C6 C8 3.672(3) . . ?
C2 C6 3.672(4) . '1 545' ?
C11 H4 3.68(2) . '2 647' ?
C19 H22 3.68(2) . . ?
C5 C3 3.681(4) . '1 565' ?
C3 C12 3.689(3) . '2 647' ?
C16 H11 3.69(3) . . ?
C20 H13 3.70(2) . '2 546' ?
C18 H23 3.70(2) . '1 545' ?
C12 H15 3.70(2) . . ?
S H23 3.70(2) . '2 646' ?
C23 H20 3.70(2) . . ?
C7 H17 3.70(2) . '2 656' ?
C4 C11 3.705(3) . '2 647' ?
C22 C6 3.707(3) . '2 656' ?
C2 C7 3.712(3) . . ?
C11 O1 3.713(3) . . ?
C14 H12 3.71(2) . '1 545' ?
Cl Cl 3.719(2) . 2 ?
Cl Cl 3.719(2) . '2 545' ?
C9 O1 3.719(3) . '1 565' ?
C22 H19 3.72(2) . . ?
C23 C16 3.725(3) . . ?
C23 H9b 3.73(3) . . ?
C10 H13 3.73(3) . . ?
S C1 3.731(3) . '1 565' ?
Cl H20 3.73(2) . '1 565' ?
C2 H3 3.73(2) . '2 647' ?
C21 H20 3.73(2) . '1 565' ?
C1 H4 3.734(19) . . ?
N1 H23 3.73(3) . '2 646' ?
C20 C14 3.734(4) . '2 556' ?
C11 H15 3.74(2) . '1 565' ?
C20 H23 3.74(2) . . ?
C2 H4 3.74(2) . '2 647' ?
C3 N1 3.747(2) . . ?
C15 H4 3.75(2) . '2 647' ?
C20 H12 3.76(2) . '2 546' ?
C23 C7 3.759(3) . '2 656' ?
N2 C6 3.759(2) . . ?
C19 N2 3.762(2) . . ?
S C22 3.766(3) . '2 646' ?
C5 H2 3.77(2) . . ?
N1 H3 3.77(2) . '2 657' ?
C5 H12 3.78(2) . '2 657' ?
C15 H12 3.78(3) . . ?
S H22 3.78(2) . '2 656' ?
C8 H11 3.80(3) . '1 545' ?
C12 C9 3.801(3) . . ?
C1 C16 3.805(2) . . ?
C9 C14 3.806(4) . . ?
C10 N1 3.807(2) . . ?
C20 C13 3.808(4) . '2 556' ?
C14 H19 3.81(2) . '2 556' ?
S H23 3.81(2) . '2 656' ?
C20 C17 3.819(2) . . ?
C22 C17 3.820(3) . . ?
S H17 3.82(2) . '2 656' ?
C12 C14 3.827(4) . '1 565' ?
N1 H11 3.83(3) . . ?
N2 H16 3.83(7) . '1 565' ?
C22 C1 3.840(3) . '2 656' ?
C15 C11 3.843(4) . '1 545' ?
C22 C7 3.844(3) . '2 656' ?
C19 C14 3.845(3) . '2 556' ?
C8 H4 3.85(3) . '2 647' ?
N2 C17 3.856(3) . '2 656' ?
C5 H3 3.87(2) . '2 657' ?
C4 H3 3.88(2) . '1 565' ?
C18 C8 3.880(3) . . ?
C4 H3 3.88(2) . '2 657' ?
C4 C13 3.883(3) . '2 657' ?
C5 H12 3.89(2) . '2 647' ?
C5 C7 3.890(2) . . ?
C21 H22 3.89(2) . '1 545' ?
C9 C14 3.892(2) . '2 556' ?
C18 H19 3.89(2) . '1 565' ?
C21 H19 3.89(2) . '1 565' ?
C10 H4 3.90(2) . '2 647' ?
C23 C9 3.900(3) . . ?
N2 C23 3.900(3) . '2 646' ?
Cl C12 3.904(2) . '1 554' ?
C20 H9a 3.91(2) . . ?
C9 H15 3.92(2) . '1 565' ?
C7 C8 3.916(4) . '1 565' ?
C10 C17 3.924(3) . . ?
C13 H12 3.93(2) . '1 545' ?
C23 H16 3.93(6) . '1 565' ?
C18 H22 3.94(2) . '1 545' ?
C1 H2 3.94(2) . '1 565' ?
C20 C13 3.940(4) . '2 546' ?
C16 H23 3.94(2) . . ?
S C8 3.942(3) . . ?
O1 H11 3.95(2) . . ?
C17 H17 3.95(2) . '2 656' ?
C1 H2 3.95(2) . '2 657' ?
S C2 3.948(3) . . ?
C5 C12 3.950(3) . '2 657' ?
N2 O1 3.951(3) . '1 565' ?
O1 N1 3.954(4) . '1 545' ?
C12 H19 3.96(2) . '2 556' ?
C4 C12 3.958(3) . '2 657' ?
C19 H13 3.96(2) . '2 556' ?
C7 H9a 3.960(19) . . ?
C6 O1 3.962(3) . '1 565' ?
C14 H20 3.96(3) . '2 546' ?
C22 N1 3.963(3) . '2 656' ?
C2 C3 3.968(4) . '2 657' ?
C19 H9b 3.97(3) . . ?
C20 C12 3.971(3) . '2 546' ?
C12 H9b 3.98(3) . . ?
C10 H15 3.98(2) . '1 565' ?
C20 H5 3.99(3) . '2 646' ?
C4 H13 3.99(2) . '2 657' ?
C14 H15 3.99(2) . '2 556' ?
C23 H14 3.99(3) . '2 556' ?
S C17 3.994(2) . . ?
Cl C23 3.9958(17) . . ?
Cl C19 4.000(2) . . ?
C2 C2 4.008(4) . '2 647' ?
C2 C2 4.008(4) . '2 657' ?
C3 C1 4.010(3) . '2 647' ?
C3 C3 4.012(3) . '2 657' ?
C3 C3 4.012(3) . '2 647' ?
C22 H14 4.01(3) . '2 556' ?
C19 H13 4.01(2) . '2 546' ?
C10 H14 4.02(2) . '2 556' ?
C21 C14 4.019(3) . '2 556' ?
Cl C13 4.019(3) . '2 556' ?
C16 H23 4.02(2) . '1 545' ?
C23 C7 4.020(2) . . ?
C13 H9a 4.020(18) . '2 546' ?
C15 C9 4.021(3) . '2 546' ?
C13 H20 4.02(2) . '2 546' ?
C2 C5 4.028(3) . '2 647' ?
C15 H9b 4.03(3) . '1 545' ?
C11 H16 4.03(6) . . ?
S H17 4.039(17) . '1 565' ?
C23 N1 4.054(3) . '2 656' ?
Cl C5 4.059(3) . '2 646' ?
S C4 4.059(2) . . ?
C22 C13 4.061(3) . '2 556' ?
C11 N1 4.065(3) . . ?
C15 C10 4.066(3) . '2 546' ?
S H9b 4.07(2) . . ?
S H20 4.08(2) . '2 656' ?
C19 C13 4.098(3) . '2 546' ?
S H19 4.10(3) . '2 656' ?
C10 O1 4.100(3) . '1 565' ?
N2 C8 4.103(4) . '1 565' ?
N2 O1 4.104(3) . . ?
C5 C13 4.109(2) . '2 657' ?
C14 O1 4.112(3) . . ?
C3 C6 4.114(3) . '2 647' ?
C4 C3 4.122(3) . '2 657' ?
N2 C18 4.134(3) . '2 656' ?
C15 C15 4.145(3) . '2 556' ?
C15 C15 4.145(3) . '2 546' ?
S C23 4.149(3) . '2 646' ?
C22 N2 4.154(2) . . ?
C1 C17 4.160(2) . . ?
Cl C13 4.161(3) . '1 554' ?
N2 N2 4.168(3) . '2 646' ?
N2 N2 4.168(3) . '2 656' ?
C4 N1 4.184(2) . . ?
C5 C21 4.184(3) . '2 656' ?
C5 C3 4.189(3) . '2 657' ?
S C17 4.201(2) . '2 656' ?
C23 C20 4.208(4) . '1 565' ?
Cl C4 4.213(3) . '2 656' ?
Cl C5 4.214(3) . '2 656' ?
Cl C20 4.2172(18) . 2 ?
C18 N1 4.239(2) . . ?
C1 O1 4.240(3) . '1 565' ?
C6 O1 4.242(3) . . ?
C18 C14 4.246(3) . '2 556' ?
C18 C7 4.258(3) . '2 646' ?
C22 C5 4.259(3) . '2 656' ?
C23 C18 4.261(4) . '1 565' ?
C3 C6 4.261(4) . '1 545' ?
C23 C17 4.262(3) . '2 656' ?
C21 C6 4.266(3) . '2 646' ?
S H17 4.270(17) . . ?
C20 C21 4.280(4) . '1 545' ?
C4 C14 4.282(2) . '2 657' ?
C3 O1 4.283(2) . . ?
C21 C17 4.298(2) . . ?
C23 C17 4.302(4) . '1 565' ?
C9 C13 4.304(3) . . ?
C7 C10 4.314(3) . . ?
C19 C12 4.322(3) . '2 546' ?
C19 C13 4.327(3) . '2 556' ?
N2 C16 4.332(4) . '1 565' ?
C20 C6 4.338(3) . '2 646' ?
C22 C18 4.353(4) . '1 565' ?
C4 C3 4.356(4) . '1 565' ?
C6 C1 4.358(4) . '1 565' ?
C22 C14 4.366(3) . '2 556' ?
C12 C13 4.368(4) . '1 565' ?
C12 O1 4.369(3) . . ?
C8 C9 4.373(4) . '1 545' ?
C19 C21 4.374(4) . '1 545' ?
C2 C1 4.379(3) . '2 647' ?
C2 C6 4.380(3) . '2 647' ?
C1 C9 4.384(2) . . ?
C15 C10 4.384(4) . '1 545' ?
C22 N2 4.385(3) . '2 656' ?
C10 C14 4.389(3) . '2 556' ?
C23 C1 4.398(3) . '2 656' ?
C4 C11 4.399(3) . '2 657' ?
C9 C16 4.401(4) . '1 565' ?
N2 C17 4.405(4) . '1 565' ?
C20 C16 4.414(2) . . ?
C7 C17 4.417(3) . '2 656' ?
C5 C20 4.422(3) . '2 656' ?
C4 C8 4.428(3) . '2 657' ?
C11 C13 4.429(4) . '1 565' ?
C10 C14 4.433(4) . '1 565' ?
S C16 4.436(2) . . ?
Cl C20 4.456(3) . '1 565' ?
S Cl 4.4569(14) . '2 656' ?
S C7 4.466(3) . '1 565' ?
S C3 4.496(3) . . ?
Cl C3 4.499(2) . '2 656' ?
Cl C6 4.506(3) . '2 656' ?
Cl C18 4.5279(18) . . ?
Cl C21 4.540(2) . 2 ?
S C3 4.561(3) . '1 565' ?
S C16 4.599(2) . '1 565' ?
S C6 4.690(4) . '1 565' ?
S C17 4.701(3) . '1 565' ?

_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   ?

_geom_special_details            ?


_cell_special_details            
;      ?
;

_exptl_special_details           
;      ?
;

_diffrn_special_details          
;      ?
;

_chemical_compound_source        ?
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_analytical     ?
_chemical_formula_structural     ?

_exptl_crystal_F_000             420

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?

_reflns_limit_h_min              0
_reflns_limit_h_max              16
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              -16
_reflns_limit_l_max              15
_reflns_number_observed          ?
_reflns_d_resolution_high        .836
_reflns_d_resolution_low         12.771

_diffrn_reflns_av_sigmaI/netI    .023
_diffrn_reflns_theta_min         3.45
_diffrn_reflns_reduction_process ?

_diffrn_ambient_temperature      100
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_detector       'Bruker APEX-II CCD'

_refine_ls_extinction_expression ?
_refine_ls_matrix_type           full
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          .026
_refine_ls_wR_factor_all         .032
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_shift/su_mean         .


#-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end-end

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethylacetate:hexane 1:3'
