# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_xnkd-lq-111
_database_code_depnum_ccdc_archive 'CCDC 1448326'
_audit_update_record             
;
2016-11-14 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 Cl N2 O4 S'
_chemical_formula_sum            'C21 H18 Cl N O5 S'
_chemical_formula_weight         431.87
_chemical_melting_point          ?
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.53511(16)
_cell_length_b                   13.4671(2)
_cell_length_c                   18.5695(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.0325(18)
_cell_angle_gamma                90
_cell_volume                     2079.46(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    293.3(2)
_cell_measurement_theta_max      72.5480
_cell_measurement_theta_min      4.9280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46310
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0190
_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       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21110
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.051
_diffrn_reflns_theta_max         67.051
_diffrn_reflns_theta_min         4.889
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.3(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_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   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -33.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -38.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  7 omega  -31.00   63.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  8 omega   17.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  9 omega   20.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   60.0000 84

#__ type_ start__ end____ width___ exp.time_
 10 omega   23.00   90.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921 -125.0000  -90.0000 67

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000    0.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00  116.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
 13 omega   41.00  126.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -180.0000 85

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00  109.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega   38.00   91.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 16 omega   37.00  146.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 17 omega   41.00  126.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000   90.0000 85

#__ type_ start__ end____ width___ exp.time_
 18 omega   96.00  176.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   80.0000 -176.0000 80

#__ type_ start__ end____ width___ exp.time_
 19 omega   38.00   91.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   39.00  109.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
 22 omega   38.00   91.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  150.0000 53

#__ type_ start__ end____ width___ exp.time_
 23 omega   39.00  109.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   98.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 25 omega   38.00  116.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 26 omega   87.00  178.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
 27 omega   40.00   98.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 58

#__ type_ start__ end____ width___ exp.time_
 28 omega  -31.00   53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
 29 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 30 omega   10.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 31 omega   20.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -60.0000 50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0984974000
_diffrn_orient_matrix_UB_12      -0.0699066000
_diffrn_orient_matrix_UB_13      -0.0384412000
_diffrn_orient_matrix_UB_21      0.0079767000
_diffrn_orient_matrix_UB_22      -0.0768754000
_diffrn_orient_matrix_UB_23      0.0621538000
_diffrn_orient_matrix_UB_31      -0.1566971000
_diffrn_orient_matrix_UB_32      -0.0478564000
_diffrn_orient_matrix_UB_33      -0.0437314000
_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                3405
_reflns_number_total             3710
_reflns_odcompleteness_completeness 99.92
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3710
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0531
_refine_ls_restrained_S_all      1.060
_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)+(0.0981P)²+0.7563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1489
_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. Rigid bond restraints
 N007, C00H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 C00A(H00A)
3.b Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C)
3.c Aromatic/amide H refined with riding coordinates:
 C00C(H00D), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00P(H00P), C00Q(H00Q), C00R(H00R), C00T(H00T)
3.d Idealised Me refined as rotating group:
 C00S(H00H,H00N,H00O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
S01 S 0.71336(6) 0.34290(4) 0.52711(2) 0.03709(19) Uani 1 1 d . . . . .
Cl02 Cl 1.25973(7) 0.44360(6) 0.67032(4) 0.0687(3) Uani 1 1 d . . . . .
O003 O 0.8353(2) 0.28985(13) 0.50142(8) 0.0481(4) Uani 1 1 d . . . . .
O004 O 0.6441(2) 0.42919(13) 0.48780(9) 0.0532(4) Uani 1 1 d . . . . .
O005 O 1.0189(2) 0.47441(13) 0.78208(9) 0.0568(5) Uani 1 1 d . . . . .
N006 N 0.7902(2) 0.37061(12) 0.61413(9) 0.0339(4) Uani 1 1 d . . . . .
N007 N 0.9991(2) 0.32703(13) 0.71832(10) 0.0384(4) Uani 1 1 d . U . . .
O008 O 0.9806(3) 0.16373(13) 0.68533(13) 0.0778(7) Uani 1 1 d . . . . .
C009 C 0.5554(3) 0.26122(16) 0.53132(10) 0.0372(5) Uani 1 1 d . . . . .
C00A C 0.9633(2) 0.36134(15) 0.64208(11) 0.0348(4) Uani 1 1 d . . . . .
H00A H 0.9992 0.3088 0.6130 0.042 Uiso 1 1 calc R . . . .
C00B C 0.6950(3) 0.43193(15) 0.65433(12) 0.0381(5) Uani 1 1 d . . . . .
H00B H 0.5974 0.4527 0.6199 0.046 Uiso 1 1 calc R . . . .
H00C H 0.7561 0.4913 0.6720 0.046 Uiso 1 1 calc R . . . .
C00C C 0.5909(3) 0.16295(16) 0.55010(12) 0.0432(5) Uani 1 1 d . . . . .
H00D H 0.6958 0.1396 0.5569 0.052 Uiso 1 1 calc R . . . .
C00D C 0.6490(2) 0.38095(16) 0.71955(11) 0.0392(5) Uani 1 1 d . . . . .
C00E C 1.0558(3) 0.45414(16) 0.63111(12) 0.0408(5) Uani 1 1 d . . . . .
C00F C 0.9985(4) 0.53116(19) 0.59099(14) 0.0498(6) Uani 1 1 d . . . . .
C00G C 0.4008(3) 0.29677(19) 0.52052(13) 0.0478(5) Uani 1 1 d . . . . .
H00G H 0.3778 0.3628 0.5077 0.057 Uiso 1 1 calc R . . . .
C00H C 1.0238(3) 0.38558(19) 0.78148(12) 0.0467(5) Uani 1 1 d . U . . .
C00I C 0.4688(3) 0.10007(19) 0.55862(13) 0.0514(6) Uani 1 1 d . . . . .
H00I H 0.4919 0.0340 0.5712 0.062 Uiso 1 1 calc R . . . .
C00J C 0.6105(3) 0.28203(18) 0.72029(13) 0.0506(6) Uani 1 1 d . . . . .
H00J H 0.6189 0.2423 0.6804 0.061 Uiso 1 1 calc R . . . .
C00K C 0.6364(3) 0.4388(2) 0.77967(14) 0.0555(6) Uani 1 1 d . . . . .
H00K H 0.6629 0.5059 0.7806 0.067 Uiso 1 1 calc R . . . .
C00L C 0.2801(3) 0.2324(2) 0.52902(15) 0.0578(7) Uani 1 1 d . . . . .
H00L H 0.1750 0.2556 0.5213 0.069 Uiso 1 1 calc R . . . .
C00M C 0.5591(4) 0.2398(2) 0.77933(15) 0.0637(7) Uani 1 1 d . . . . .
H00M H 0.5341 0.1726 0.7791 0.076 Uiso 1 1 calc R . . . .
C00N C 1.0047(4) 0.22632(19) 0.73314(15) 0.0569(6) Uani 1 1 d . . . . .
C00O C 0.3121(3) 0.1341(2) 0.54871(14) 0.0558(6) Uani 1 1 d . . . . .
C00P C 1.0549(5) 0.3158(3) 0.84743(15) 0.0775(10) Uani 1 1 d . . . . .
H00P H 1.0776 0.3332 0.8972 0.093 Uiso 1 1 calc R . . . .
C00Q C 0.5844(4) 0.3972(3) 0.83848(16) 0.0728(9) Uani 1 1 d . . . . .
H00Q H 0.5758 0.4367 0.8785 0.087 Uiso 1 1 calc R . . . .
C00R C 0.5455(4) 0.2989(3) 0.83823(16) 0.0725(8) Uani 1 1 d . . . . .
H00R H 0.5100 0.2718 0.8778 0.087 Uiso 1 1 calc R . . . .
C00S C 0.1824(4) 0.0653(3) 0.5608(2) 0.0853(11) Uani 1 1 d . . . . .
H00H H 0.1893 0.0037 0.5356 0.128 Uiso 1 1 calc GR . . . .
H00N H 0.0792 0.0951 0.5417 0.128 Uiso 1 1 calc GR . . . .
H00O H 0.1957 0.0530 0.6127 0.128 Uiso 1 1 calc GR . . . .
C00T C 1.0417(5) 0.2130(2) 0.81567(18) 0.0871(11) Uani 1 1 d . . . . .
H00T H 1.0538 0.1533 0.8416 0.105 Uiso 1 1 calc R . . . .
H00E H 0.896(4) 0.534(2) 0.5687(16) 0.052(8) Uiso 1 1 d . . . . .
H00F H 1.061(4) 0.576(3) 0.5870(18) 0.068(9) Uiso 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
S01 O003 1.4299(17) . ?
S01 O004 1.4274(17) . ?
S01 N006 1.6439(16) . ?
S01 C009 1.755(2) . ?
Cl02 C00E 1.734(2) . ?
O005 C00H 1.197(3) . ?
N006 C00A 1.456(3) . ?
N006 C00B 1.474(3) . ?
N007 C00A 1.455(3) . ?
N007 C00H 1.389(3) . ?
N007 C00N 1.383(3) . ?
O008 C00N 1.208(3) . ?
C009 C00C 1.385(3) . ?
C009 C00G 1.376(3) . ?
C00A H00A 0.9800 . ?
C00A C00E 1.517(3) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B C00D 1.519(3) . ?
C00C H00D 0.9300 . ?
C00C C00I 1.379(3) . ?
C00D C00J 1.373(3) . ?
C00D C00K 1.386(3) . ?
C00E C00F 1.306(3) . ?
C00F H00E 0.88(3) . ?
C00F H00F 0.82(4) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.383(4) . ?
C00H C00P 1.519(3) . ?
C00I H00I 0.9300 . ?
C00I C00O 1.386(4) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.391(3) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.386(4) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.383(4) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.379(4) . ?
C00N C00T 1.504(4) . ?
C00O C00S 1.499(4) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.499(5) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.364(5) . ?
C00R H00R 0.9300 . ?
C00S H00H 0.9600 . ?
C00S H00N 0.9600 . ?
C00S H00O 0.9600 . ?
C00T H00T 0.9300 . ?

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
O003 S01 N006 106.40(9) . . ?
O003 S01 C009 109.01(10) . . ?
O004 S01 O003 118.98(11) . . ?
O004 S01 N006 110.19(10) . . ?
O004 S01 C009 107.43(10) . . ?
N006 S01 C009 103.81(9) . . ?
C00A N006 S01 118.60(13) . . ?
C00A N006 C00B 119.86(16) . . ?
C00B N006 S01 118.80(14) . . ?
C00H N007 C00A 126.86(18) . . ?
C00N N007 C00A 119.71(19) . . ?
C00N N007 C00H 113.4(2) . . ?
C00C C009 S01 118.90(17) . . ?
C00G C009 S01 119.78(18) . . ?
C00G C009 C00C 121.2(2) . . ?
N006 C00A H00A 106.5 . . ?
N006 C00A C00E 113.49(17) . . ?
N007 C00A N006 110.35(16) . . ?
N007 C00A H00A 106.5 . . ?
N007 C00A C00E 113.02(17) . . ?
C00E C00A H00A 106.5 . . ?
N006 C00B H00B 108.5 . . ?
N006 C00B H00C 108.5 . . ?
N006 C00B C00D 114.93(17) . . ?
H00B C00B H00C 107.5 . . ?
C00D C00B H00B 108.5 . . ?
C00D C00B H00C 108.5 . . ?
C009 C00C H00D 120.4 . . ?
C00I C00C C009 119.2(2) . . ?
C00I C00C H00D 120.4 . . ?
C00J C00D C00B 123.53(19) . . ?
C00J C00D C00K 118.4(2) . . ?
C00K C00D C00B 118.0(2) . . ?
C00A C00E Cl02 112.33(16) . . ?
C00F C00E Cl02 121.04(19) . . ?
C00F C00E C00A 126.3(2) . . ?
C00E C00F H00E 120.9(18) . . ?
C00E C00F H00F 118(2) . . ?
H00E C00F H00F 121(3) . . ?
C009 C00G H00G 120.7 . . ?
C009 C00G C00L 118.7(2) . . ?
C00L C00G H00G 120.7 . . ?
O005 C00H N007 125.2(2) . . ?
O005 C00H C00P 127.6(2) . . ?
N007 C00H C00P 107.2(2) . . ?
C00C C00I H00I 119.6 . . ?
C00C C00I C00O 120.9(2) . . ?
C00O C00I H00I 119.6 . . ?
C00D C00J H00J 119.2 . . ?
C00D C00J C00M 121.6(2) . . ?
C00M C00J H00J 119.2 . . ?
C00D C00K H00K 119.9 . . ?
C00D C00K C00Q 120.3(3) . . ?
C00Q C00K H00K 119.9 . . ?
C00G C00L H00L 119.3 . . ?
C00G C00L C00O 121.5(2) . . ?
C00O C00L H00L 119.3 . . ?
C00J C00M H00M 120.4 . . ?
C00R C00M C00J 119.1(3) . . ?
C00R C00M H00M 120.4 . . ?
N007 C00N C00T 108.1(2) . . ?
O008 C00N N007 123.1(2) . . ?
O008 C00N C00T 128.9(3) . . ?
C00I C00O C00S 119.9(3) . . ?
C00L C00O C00I 118.6(2) . . ?
C00L C00O C00S 121.5(3) . . ?
C00H C00P H00P 127.2 . . ?
C00T C00P C00H 105.7(2) . . ?
C00T C00P H00P 127.2 . . ?
C00K C00Q H00Q 119.7 . . ?
C00R C00Q C00K 120.7(3) . . ?
C00R C00Q H00Q 119.7 . . ?
C00M C00R H00R 120.0 . . ?
C00Q C00R C00M 120.0(3) . . ?
C00Q C00R H00R 120.0 . . ?
C00O C00S H00H 109.5 . . ?
C00O C00S H00N 109.5 . . ?
C00O C00S H00O 109.5 . . ?
H00H C00S H00N 109.5 . . ?
H00H C00S H00O 109.5 . . ?
H00N C00S H00O 109.5 . . ?
C00N C00T H00T 127.2 . . ?
C00P C00T C00N 105.7(2) . . ?
C00P C00T H00T 127.2 . . ?

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
S01 N006 C00A N007 -144.21(14) . . . . ?
S01 N006 C00A C00E 87.77(19) . . . . ?
S01 N006 C00B C00D 116.98(17) . . . . ?
S01 C009 C00C C00I 175.45(17) . . . . ?
S01 C009 C00G C00L -175.69(18) . . . . ?
O003 S01 N006 C00A 14.65(17) . . . . ?
O003 S01 N006 C00B 175.89(15) . . . . ?
O003 S01 C009 C00C 34.09(19) . . . . ?
O003 S01 C009 C00G -149.91(17) . . . . ?
O004 S01 N006 C00A -115.62(16) . . . . ?
O004 S01 N006 C00B 45.62(18) . . . . ?
O004 S01 C009 C00C 164.27(16) . . . . ?
O004 S01 C009 C00G -19.7(2) . . . . ?
O005 C00H C00P C00T 177.9(3) . . . . ?
N006 S01 C009 C00C -79.00(18) . . . . ?
N006 S01 C009 C00G 97.01(18) . . . . ?
N006 C00A C00E Cl02 176.05(14) . . . . ?
N006 C00A C00E C00F -10.7(3) . . . . ?
N006 C00B C00D C00J -36.1(3) . . . . ?
N006 C00B C00D C00K 147.8(2) . . . . ?
N007 C00A C00E Cl02 49.4(2) . . . . ?
N007 C00A C00E C00F -137.3(2) . . . . ?
N007 C00H C00P C00T -1.3(4) . . . . ?
N007 C00N C00T C00P 0.7(4) . . . . ?
O008 C00N C00T C00P -178.3(4) . . . . ?
C009 S01 N006 C00A 129.61(15) . . . . ?
C009 S01 N006 C00B -69.15(17) . . . . ?
C009 C00C C00I C00O -0.1(3) . . . . ?
C009 C00G C00L C00O 0.6(4) . . . . ?
C00A N006 C00B C00D -82.0(2) . . . . ?
C00A N007 C00H O005 0.1(4) . . . . ?
C00A N007 C00H C00P 179.3(2) . . . . ?
C00A N007 C00N O008 -0.2(4) . . . . ?
C00A N007 C00N C00T -179.3(2) . . . . ?
C00B N006 C00A N007 54.8(2) . . . . ?
C00B N006 C00A C00E -73.3(2) . . . . ?
C00B C00D C00J C00M -175.8(2) . . . . ?
C00B C00D C00K C00Q 175.7(3) . . . . ?
C00C C009 C00G C00L 0.2(3) . . . . ?
C00C C00I C00O C00L 0.9(4) . . . . ?
C00C C00I C00O C00S -177.9(2) . . . . ?
C00D C00J C00M C00R 0.4(5) . . . . ?
C00D C00K C00Q C00R 0.3(5) . . . . ?
C00G C009 C00C C00I -0.5(3) . . . . ?
C00G C00L C00O C00I -1.2(4) . . . . ?
C00G C00L C00O C00S 177.6(3) . . . . ?
C00H N007 C00A N006 -89.4(2) . . . . ?
C00H N007 C00A C00E 38.9(3) . . . . ?
C00H N007 C00N O008 177.4(3) . . . . ?
C00H N007 C00N C00T -1.6(3) . . . . ?
C00H C00P C00T C00N 0.4(4) . . . . ?
C00J C00D C00K C00Q -0.6(4) . . . . ?
C00J C00M C00R C00Q -0.8(5) . . . . ?
C00K C00D C00J C00M 0.3(4) . . . . ?
C00K C00Q C00R C00M 0.5(5) . . . . ?
C00N N007 C00A N006 87.9(2) . . . . ?
C00N N007 C00A C00E -143.9(2) . . . . ?
C00N N007 C00H O005 -177.4(3) . . . . ?
C00N N007 C00H C00P 1.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2015-10-16
_olex2_submission_special_instructions 'No special instructions were received'
