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

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

data_201806301
_database_code_depnum_ccdc_archive 'CCDC 1977201'
_audit_update_record             
;
2020-01-11 deposited with the CCDC.	2020-09-14 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 N O4 S, 2(C H2 Cl2)'
_chemical_formula_sum            'C30 H31 Cl4 N O4 S'
_chemical_formula_weight         643.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H15O3N1S1
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.68126(19)
_cell_length_b                   22.6995(5)
_cell_length_c                   17.9400(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.2798(19)
_cell_angle_gamma                90
_cell_volume                     3114.76(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.6700
_cell_measurement_theta_min      3.8930
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    4.371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13416
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.895
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   -2.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000  -30.0000 88

#__ type_ start__ end____ width___ exp.time_
  2 omega  -27.00   33.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   77.0000 -180.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   36.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   37.0000 -150.0000 60

#__ type_ start__ end____ width___ exp.time_
  4 omega   15.00  100.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   37.0000   90.0000 170

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  108.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  178.0000  -60.0000 96

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   69.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   90.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega   70.00  104.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000    0.0000 68

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00   77.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
  9 omega   31.00   63.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   57.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
 10 omega   -3.00   23.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734  -99.0000   90.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   25.00   54.00   0.5000    1.7500
omega____ theta____ kappa____ phi______ frames
    -       36.4734   77.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  149.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000   90.0000 120

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  109.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  150.0000 142

#__ type_ start__ end____ width___ exp.time_
 14 omega   55.00   98.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  120.0000 86

#__ type_ start__ end____ width___ exp.time_
 15 omega  137.00  163.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 52

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00  108.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -90.0000 130

#__ type_ start__ end____ width___ exp.time_
 17 omega   61.00   89.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 18 omega   48.00   86.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 76

#__ type_ start__ end____ width___ exp.time_
 19 omega   44.00   78.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 68

#__ type_ start__ end____ width___ exp.time_
 20 omega   44.00   90.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
 21 omega   71.00   99.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
 22 omega   48.00   87.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
 23 omega  112.00  158.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
 24 omega   80.00  134.00   0.5000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000  -60.0000 108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0232088000
_diffrn_orient_matrix_UB_12      0.0672793000
_diffrn_orient_matrix_UB_13      0.0065989000
_diffrn_orient_matrix_UB_21      0.1803025000
_diffrn_orient_matrix_UB_22      -0.0050830000
_diffrn_orient_matrix_UB_23      -0.0306378000
_diffrn_orient_matrix_UB_31      -0.0868396000
_diffrn_orient_matrix_UB_32      0.0074262000
_diffrn_orient_matrix_UB_33      -0.0803069000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4269
_reflns_number_total             5563
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5563
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1170P)²+1.7021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2148
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1A-C9
 1.43 with sigma of 0.02
 O1-C9
 1.43 with sigma of 0.02
 C13A-O1A
 1.43 with sigma of 0.02
 C13-O1
 1.43 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C13) = Uanis(C13A)
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(C13A)=Sof(H13C)=Sof(H13D)=Sof(O1A)=1-FVAR(1)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(O1)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C13A(H13C,H13D), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C20(H20), C21(H21), C22(H22), C23(H23)
5.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
C1 C 0.7893(6) 0.59186(18) 0.7292(3) 0.0771(12) Uani 1 1 d . . . . .
H1 H 0.7962 0.6260 0.7010 0.093 Uiso 1 1 calc R . . . .
C2 C 0.7572(6) 0.59602(19) 0.8019(3) 0.0821(13) Uani 1 1 d . . . . .
H2 H 0.7405 0.6327 0.8231 0.099 Uiso 1 1 calc R . . . .
C3 C 0.7494(5) 0.54461(19) 0.8451(3) 0.0722(10) Uani 1 1 d . . . . .
H3 H 0.7303 0.5477 0.8954 0.087 Uiso 1 1 calc R . . . .
C4 C 0.7692(5) 0.49036(17) 0.8147(2) 0.0616(8) Uani 1 1 d . . . . .
H4 H 0.7629 0.4570 0.8444 0.074 Uiso 1 1 calc R . . . .
C5 C 0.7994(4) 0.48428(15) 0.73843(19) 0.0523(7) Uani 1 1 d . . . . .
C6 C 0.8127(5) 0.53646(16) 0.6951(2) 0.0615(9) Uani 1 1 d . . . . .
C7 C 0.8475(5) 0.53088(18) 0.6191(2) 0.0705(11) Uani 1 1 d . . . . .
H7 H 0.8578 0.5648 0.5907 0.085 Uiso 1 1 calc R . . . .
C8 C 0.8659(6) 0.47794(19) 0.5869(2) 0.0711(11) Uani 1 1 d . . . . .
H8 H 0.8908 0.4756 0.5372 0.085 Uiso 1 1 calc R . . . .
C9 C 0.8474(5) 0.42600(16) 0.62855(18) 0.0566(8) Uani 1 1 d D . . . .
C10 C 0.8163(4) 0.42853(15) 0.70343(17) 0.0516(7) Uani 1 1 d . . . . .
C11 C 0.8029(5) 0.37336(15) 0.74179(17) 0.0580(8) Uani 1 1 d . . . . .
H11 H 0.7888 0.3736 0.7927 0.070 Uiso 1 1 calc R . . . .
C12 C 0.8100(5) 0.32165(15) 0.70638(17) 0.0542(8) Uani 1 1 d . . . . .
C13 C 0.8126(18) 0.3208(3) 0.6211(5) 0.065(2) Uani 0.73(2) 1 d D . P A 1
H13A H 0.8863 0.2886 0.6073 0.078 Uiso 0.73(2) 1 calc R . P A 1
H13B H 0.6952 0.3135 0.5983 0.078 Uiso 0.73(2) 1 calc R . P A 1
C13A C 0.884(5) 0.3244(11) 0.6356(13) 0.065(2) Uani 0.27(2) 1 d D . P A 2
H13C H 1.0097 0.3273 0.6445 0.078 Uiso 0.27(2) 1 calc R . P A 2
H13D H 0.8561 0.2883 0.6082 0.078 Uiso 0.27(2) 1 calc R . P A 2
C14 C 0.7932(5) 0.26834(15) 0.74645(17) 0.0578(8) Uani 1 1 d . . . . .
H14 H 0.7803 0.2718 0.7973 0.069 Uiso 1 1 calc R . . . .
C15 C 0.7938(5) 0.21306(15) 0.71862(17) 0.0540(8) Uani 1 1 d . . . . .
H15 H 0.8165 0.2081 0.6690 0.065 Uiso 1 1 calc R . . . .
C16 C 0.7618(4) 0.16238(14) 0.76073(16) 0.0484(7) Uani 1 1 d . . . . .
C17 C 0.7124(5) 0.15870(14) 0.84129(16) 0.0497(7) Uani 1 1 d . . . . .
C18 C 0.6841(4) 0.09361(15) 0.84899(16) 0.0506(7) Uani 1 1 d . . . . .
C19 C 0.7179(4) 0.06527(14) 0.78344(16) 0.0485(7) Uani 1 1 d . . . . .
C20 C 0.7059(5) 0.00494(15) 0.77376(19) 0.0571(8) Uani 1 1 d . . . . .
H20 H 0.7294 -0.0129 0.7291 0.069 Uiso 1 1 calc R . . . .
C21 C 0.6569(5) -0.02760(16) 0.8338(2) 0.0626(9) Uani 1 1 d . . . . .
H21 H 0.6464 -0.0683 0.8296 0.075 Uiso 1 1 calc R . . . .
C22 C 0.6233(5) -0.00021(17) 0.9001(2) 0.0644(9) Uani 1 1 d . . . . .
H22 H 0.5914 -0.0230 0.9397 0.077 Uiso 1 1 calc R . . . .
C23 C 0.6364(5) 0.06049(17) 0.90850(18) 0.0608(9) Uani 1 1 d . . . . .
H23 H 0.6136 0.0785 0.9532 0.073 Uiso 1 1 calc R . . . .
C24 C 0.8671(5) 0.17911(17) 0.89685(18) 0.0627(9) Uani 1 1 d . . . . .
H24A H 0.9715 0.1588 0.8862 0.094 Uiso 1 1 calc GR . . . .
H24B H 0.8418 0.1704 0.9471 0.094 Uiso 1 1 calc GR . . . .
H24C H 0.8838 0.2208 0.8917 0.094 Uiso 1 1 calc GR . . . .
C25 C 0.5472(5) 0.19449(17) 0.8529(2) 0.0637(9) Uani 1 1 d . . . . .
H25A H 0.5738 0.2358 0.8518 0.096 Uiso 1 1 calc GR . . . .
H25B H 0.5071 0.1846 0.9005 0.096 Uiso 1 1 calc GR . . . .
H25C H 0.4575 0.1854 0.8138 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.8161(4) 0.09377(14) 0.65695(16) 0.0490(7) Uani 1 1 d . . . . .
H26A H 0.8722 0.0554 0.6586 0.059 Uiso 1 1 calc R . . . .
H26B H 0.9004 0.1225 0.6426 0.059 Uiso 1 1 calc R . . . .
C27 C 0.6615(5) 0.09286(16) 0.59863(17) 0.0553(8) Uani 1 1 d . . . . .
H27A H 0.5866 0.1263 0.6061 0.066 Uiso 1 1 calc R . . . .
H27B H 0.5942 0.0573 0.6043 0.066 Uiso 1 1 calc R . . . .
C28 C 0.7207(5) 0.09518(16) 0.51902(17) 0.0563(8) Uani 1 1 d . . . . .
H28A H 0.6279 0.0799 0.4840 0.068 Uiso 1 1 calc R . . . .
H28B H 0.8219 0.0699 0.5167 0.068 Uiso 1 1 calc R . . . .
N1 N 0.7661(4) 0.10834(11) 0.73185(13) 0.0484(6) Uani 1 1 d . . . . .
O1 O 0.8761(16) 0.3751(3) 0.5918(4) 0.067(2) Uani 0.73(2) 1 d D . P A 1
O1A O 0.820(3) 0.3731(8) 0.5911(13) 0.067(2) Uani 0.27(2) 1 d D . P A 2
O2 O 0.9279(4) 0.18541(13) 0.53907(15) 0.0762(8) Uani 1 1 d . . . . .
O3 O 0.6237(5) 0.20311(14) 0.50270(19) 0.0892(9) Uani 1 1 d . . . . .
O4 O 0.8087(5) 0.16304(13) 0.41372(14) 0.0790(8) Uani 1 1 d . . . . .
S1 S 0.77514(12) 0.16792(4) 0.49123(4) 0.0552(3) Uani 1 1 d . . . . .
C29 C 0.2416(8) 0.3590(3) 0.9123(4) 0.1046(17) Uani 1 1 d . . . . .
H29A H 0.3332 0.3412 0.9457 0.126 Uiso 1 1 calc R . . . .
H29B H 0.1319 0.3401 0.9208 0.126 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2856(4) 0.34789(13) 0.82044(14) 0.1793(11) Uani 1 1 d . . . . .
Cl2 Cl 0.2285(3) 0.43442(8) 0.93207(11) 0.1304(6) Uani 1 1 d . . . . .
C30 C 0.7093(7) 0.7310(2) 0.4407(3) 0.0967(16) Uani 1 1 d . . . . .
H30A H 0.6167 0.7527 0.4618 0.116 Uiso 1 1 calc R . . . .
H30B H 0.8197 0.7494 0.4579 0.116 Uiso 1 1 calc R . . . .
Cl3 Cl 0.7091(2) 0.65759(7) 0.47235(9) 0.1113(5) Uani 1 1 d . . . . .
Cl4 Cl 0.6788(3) 0.73461(10) 0.34376(11) 0.1447(8) Uani 1 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
C1 H1 0.9300 . ?
C1 C2 1.352(7) . ?
C1 C6 1.417(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.406(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.416(5) . ?
C5 C6 1.426(5) . ?
C5 C10 1.424(5) . ?
C6 C7 1.418(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.347(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(5) . ?
C9 C10 1.387(5) . ?
C9 O1 1.358(7) . ?
C9 O1A 1.382(17) . ?
C10 C11 1.437(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.338(5) . ?
C12 C13 1.532(9) . ?
C12 C13A 1.44(3) . ?
C12 C14 1.419(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 O1 1.442(9) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A O1A 1.422(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.410(5) . ?
C16 C17 1.530(4) . ?
C16 N1 1.333(4) . ?
C17 C18 1.501(5) . ?
C17 C24 1.550(5) . ?
C17 C25 1.537(5) . ?
C18 C19 1.386(4) . ?
C18 C23 1.383(5) . ?
C19 C20 1.382(5) . ?
C19 N1 1.419(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.509(5) . ?
C26 N1 1.469(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.539(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 S1 1.785(4) . ?
O2 S1 1.444(3) . ?
O3 S1 1.441(3) . ?
O4 S1 1.442(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 Cl1 1.731(7) . ?
C29 Cl2 1.753(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 Cl3 1.761(6) . ?
C30 Cl4 1.735(6) . ?

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
C2 C1 H1 119.3 . . ?
C2 C1 C6 121.3(4) . . ?
C6 C1 H1 119.3 . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.7(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 118.2(3) . . ?
C4 C5 C10 122.9(3) . . ?
C10 C5 C6 118.9(3) . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 C7 122.5(4) . . ?
C7 C6 C5 118.6(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.9(3) . . ?
O1 C9 C8 115.2(4) . . ?
O1 C9 C10 123.7(4) . . ?
O1A C9 C8 119.1(11) . . ?
O1A C9 C10 118.4(11) . . ?
C5 C10 C11 123.4(3) . . ?
C9 C10 C5 119.7(3) . . ?
C9 C10 C11 117.0(3) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.9(3) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 C13A 114.6(11) . . ?
C11 C12 C14 119.9(3) . . ?
C14 C12 C13 120.3(4) . . ?
C14 C12 C13A 123.1(10) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O1 C13 C12 112.9(8) . . ?
O1 C13 H13A 109.0 . . ?
O1 C13 H13B 109.0 . . ?
C12 C13A H13C 109.0 . . ?
C12 C13A H13D 109.0 . . ?
H13C C13A H13D 107.8 . . ?
O1A C13A C12 113(2) . . ?
O1A C13A H13C 109.0 . . ?
O1A C13A H13D 109.0 . . ?
C12 C14 H14 116.5 . . ?
C15 C14 C12 127.0(3) . . ?
C15 C14 H14 116.5 . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C16 123.6(3) . . ?
C16 C15 H15 118.2 . . ?
C15 C16 C17 128.4(3) . . ?
N1 C16 C15 122.0(3) . . ?
N1 C16 C17 109.5(3) . . ?
C16 C17 C24 110.4(3) . . ?
C16 C17 C25 112.3(3) . . ?
C18 C17 C16 101.0(2) . . ?
C18 C17 C24 110.1(3) . . ?
C18 C17 C25 112.3(3) . . ?
C25 C17 C24 110.4(3) . . ?
C19 C18 C17 109.8(3) . . ?
C23 C18 C17 131.1(3) . . ?
C23 C18 C19 119.1(3) . . ?
C18 C19 N1 108.3(3) . . ?
C20 C19 C18 123.4(3) . . ?
C20 C19 N1 128.3(3) . . ?
C19 C20 H20 121.6 . . ?
C19 C20 C21 116.7(3) . . ?
C21 C20 H20 121.6 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C22 118.5(3) . . ?
C18 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C17 C24 H24A 109.5 . . ?
C17 C24 H24B 109.5 . . ?
C17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
C17 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
N1 C26 H26A 109.1 . . ?
N1 C26 H26B 109.1 . . ?
N1 C26 C27 112.5(3) . . ?
C26 C27 H27A 109.4 . . ?
C26 C27 H27B 109.4 . . ?
C26 C27 C28 111.2(3) . . ?
H27A C27 H27B 108.0 . . ?
C28 C27 H27A 109.4 . . ?
C28 C27 H27B 109.4 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C27 C28 S1 112.8(2) . . ?
H28A C28 H28B 107.8 . . ?
S1 C28 H28A 109.0 . . ?
S1 C28 H28B 109.0 . . ?
C16 N1 C19 111.3(2) . . ?
C16 N1 C26 125.5(3) . . ?
C19 N1 C26 123.2(3) . . ?
C9 O1 C13 118.4(6) . . ?
C9 O1A C13A 112(2) . . ?
O2 S1 C28 106.65(17) . . ?
O3 S1 C28 105.08(19) . . ?
O3 S1 O2 112.6(2) . . ?
O3 S1 O4 113.5(2) . . ?
O4 S1 C28 105.40(16) . . ?
O4 S1 O2 112.75(19) . . ?
H29A C29 H29B 108.1 . . ?
Cl1 C29 H29A 109.5 . . ?
Cl1 C29 H29B 109.5 . . ?
Cl1 C29 Cl2 110.8(3) . . ?
Cl2 C29 H29A 109.5 . . ?
Cl2 C29 H29B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
Cl3 C30 H30A 109.4 . . ?
Cl3 C30 H30B 109.4 . . ?
Cl4 C30 H30A 109.4 . . ?
Cl4 C30 H30B 109.4 . . ?
Cl4 C30 Cl3 111.3(3) . . ?

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
C1 C2 C3 C4 -1.6(6) . . . . ?
C1 C6 C7 C8 -178.6(4) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
C2 C1 C6 C7 -179.6(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C5 C10 -178.3(3) . . . . ?
C4 C5 C6 C1 -2.2(5) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C4 C5 C10 C9 -179.4(3) . . . . ?
C4 C5 C10 C11 0.6(5) . . . . ?
C5 C6 C7 C8 0.8(6) . . . . ?
C5 C10 C11 C12 176.3(4) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
C6 C5 C10 C9 0.8(5) . . . . ?
C6 C5 C10 C11 -179.2(3) . . . . ?
C6 C7 C8 C9 1.2(6) . . . . ?
C7 C8 C9 C10 -2.3(6) . . . . ?
C7 C8 C9 O1 -177.2(7) . . . . ?
C7 C8 C9 O1A 163.0(13) . . . . ?
C8 C9 C10 C5 1.2(5) . . . . ?
C8 C9 C10 C11 -178.8(4) . . . . ?
C8 C9 O1 C13 -162.5(12) . . . . ?
C8 C9 O1A C13A 153(2) . . . . ?
C9 C10 C11 C12 -3.7(6) . . . . ?
C10 C5 C6 C1 177.6(3) . . . . ?
C10 C5 C6 C7 -1.8(5) . . . . ?
C10 C9 O1 C13 22.7(18) . . . . ?
C10 C9 O1A C13A -42(3) . . . . ?
C10 C11 C12 C13 -6.8(8) . . . . ?
C10 C11 C12 C13A 18.0(16) . . . . ?
C10 C11 C12 C14 -178.9(4) . . . . ?
C11 C12 C13 O1 23.4(15) . . . . ?
C11 C12 C13A O1A -44(3) . . . . ?
C11 C12 C14 C15 178.5(4) . . . . ?
C12 C13 O1 C9 -31(2) . . . . ?
C12 C13A O1A C9 56(4) . . . . ?
C12 C14 C15 C16 -174.5(4) . . . . ?
C13 C12 C14 C15 6.4(9) . . . . ?
C13A C12 C14 C15 -20.0(18) . . . . ?
C14 C12 C13 O1 -164.5(10) . . . . ?
C14 C12 C13A O1A 153.7(18) . . . . ?
C14 C15 C16 C17 3.4(6) . . . . ?
C14 C15 C16 N1 -178.9(4) . . . . ?
C15 C16 C17 C18 175.7(3) . . . . ?
C15 C16 C17 C24 -67.8(4) . . . . ?
C15 C16 C17 C25 55.8(5) . . . . ?
C15 C16 N1 C19 -175.9(3) . . . . ?
C15 C16 N1 C26 4.9(5) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C16 C17 C18 C23 -179.9(4) . . . . ?
C17 C16 N1 C19 2.1(4) . . . . ?
C17 C16 N1 C26 -177.1(3) . . . . ?
C17 C18 C19 C20 179.0(3) . . . . ?
C17 C18 C19 N1 -0.5(4) . . . . ?
C17 C18 C23 C22 -178.6(4) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C18 C19 N1 C16 -1.0(4) . . . . ?
C18 C19 N1 C26 178.2(3) . . . . ?
C19 C18 C23 C22 -0.3(6) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C19 N1 C16 179.5(4) . . . . ?
C20 C19 N1 C26 -1.3(5) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C18 0.0(6) . . . . ?
C23 C18 C19 C20 0.3(5) . . . . ?
C23 C18 C19 N1 -179.2(3) . . . . ?
C24 C17 C18 C19 -115.1(3) . . . . ?
C24 C17 C18 C23 63.3(5) . . . . ?
C25 C17 C18 C19 121.4(3) . . . . ?
C25 C17 C18 C23 -60.1(5) . . . . ?
C26 C27 C28 S1 -80.0(3) . . . . ?
C27 C26 N1 C16 -91.1(4) . . . . ?
C27 C26 N1 C19 89.8(4) . . . . ?
C27 C28 S1 O2 66.0(3) . . . . ?
C27 C28 S1 O3 -53.8(3) . . . . ?
C27 C28 S1 O4 -174.0(3) . . . . ?
N1 C16 C17 C18 -2.2(4) . . . . ?
N1 C16 C17 C24 114.3(3) . . . . ?
N1 C16 C17 C25 -122.1(3) . . . . ?
N1 C19 C20 C21 179.4(3) . . . . ?
N1 C26 C27 C28 163.8(3) . . . . ?
O1 C9 C10 C5 175.8(7) . . . . ?
O1 C9 C10 C11 -4.2(8) . . . . ?
O1A C9 C10 C5 -164.1(12) . . . . ?
O1A C9 C10 C11 15.9(13) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
