# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1815687'
_audit_update_record             
;
2018-01-09 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
'4-((3-Butylbenzo[d]thiazol-3-ium-2-yl)methylene)-2-(4-(dibutylamino)-2-hydroxyphenyl)-3-oxocyclobut-1-enolate '
_chemical_formula_moiety         'C30 H36 N2 O3 S'
_chemical_formula_sum            'C30 H36 N2 O3 S'
_chemical_formula_weight         504.67
_chemical_melting_point          395.5
_chemical_oxdiff_formula         c12h12n2o2s1
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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3736(9)
_cell_length_b                   9.8299(12)
_cell_length_c                   16.506(2)
_cell_angle_alpha                86.875(10)
_cell_angle_beta                 85.566(9)
_cell_angle_gamma                66.162(11)
_cell_volume                     1386.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      25.4330
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10174
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  53.40   0.70   15.00    --  -15.44  38.00   0.00  122
  2  ω    -29.00  51.50   0.70   15.00    --  -15.44  38.00 120.00  115
  3  ω    -23.00  23.90   0.70   15.00    --  -15.44 -99.00 120.00   67
  4  ω    -19.00  20.20   0.70   15.00    --  -15.44 -99.00   0.00   56
  5  ω    -24.00  21.50   0.70   15.00    --  -15.44 -99.00-120.00   65
  6  ω    -50.00 -22.00   0.70   15.00    --  -15.44 -38.00-180.00   40
  7  ω    -40.00  49.60   0.70   15.00    --  -15.44  19.00 -90.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0213116000
_diffrn_orient_matrix_UB_12      -0.0618511000
_diffrn_orient_matrix_UB_13      0.0276208000
_diffrn_orient_matrix_UB_21      -0.0272705000
_diffrn_orient_matrix_UB_22      0.0490058000
_diffrn_orient_matrix_UB_23      0.0330797000
_diffrn_orient_matrix_UB_31      -0.0753067000
_diffrn_orient_matrix_UB_32      -0.0003599000
_diffrn_orient_matrix_UB_33      -0.0012902000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3258
_reflns_number_total             5642
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5642
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1962
_refine_ls_R_factor_gt           0.1294
_refine_ls_restrained_S_all      1.070
_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)+7.2292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C29-C30 = C29-C30A
 1.51 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C30) = Uanis(C30A)
4. Others
 Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(1)
 Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30C)=Sof(H30A)=Sof(H30B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C23(H23A,H23B), C24(H24A,H24B),
 C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C29(H29C,H29D)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5), C12(H12), C19(H19), C21(H21), C22(H22)
5.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C30(H30C,H30A,H30B), C30A(H30D,H30E,
 H30F)
5.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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
S1 S -0.28492(19) 0.96404(18) 0.32795(11) 0.0453(4) Uani 1 1 d . . . . .
O1 O 0.3321(5) 0.5289(6) 0.3516(3) 0.0681(15) Uani 1 1 d . . . . .
O2 O 0.0084(5) 0.9800(5) 0.2573(3) 0.0592(13) Uani 1 1 d . . . . .
O3 O 0.2296(5) 1.0192(6) 0.1621(3) 0.0696(15) Uani 1 1 d . . . . .
H3 H 0.1614 1.0084 0.1948 0.104 Uiso 1 1 calc GR . . . .
N1 N -0.3131(5) 0.7696(5) 0.4297(3) 0.0347(11) Uani 1 1 d . . . . .
N2 N 0.7777(6) 0.8335(7) 0.1079(4) 0.0605(16) Uani 1 1 d . . . . .
C1 C -0.4725(7) 0.9869(7) 0.3650(4) 0.0427(15) Uani 1 1 d . . . . .
C2 C -0.6123(7) 1.0961(7) 0.3456(5) 0.0571(19) Uani 1 1 d . . . . .
H2 H -0.6168 1.1739 0.3078 0.068 Uiso 1 1 calc R . . . .
C3 C -0.7465(8) 1.0903(8) 0.3825(5) 0.064(2) Uani 1 1 d . . . . .
H3A H -0.8448 1.1669 0.3712 0.077 Uiso 1 1 calc R . . . .
C4 C -0.7407(7) 0.9748(9) 0.4359(5) 0.062(2) Uani 1 1 d . . . . .
H4 H -0.8352 0.9718 0.4593 0.074 Uiso 1 1 calc R . . . .
C5 C -0.6023(7) 0.8664(7) 0.4552(4) 0.0501(17) Uani 1 1 d . . . . .
H5 H -0.5991 0.7894 0.4934 0.060 Uiso 1 1 calc R . . . .
C6 C -0.4641(7) 0.8690(6) 0.4183(4) 0.0362(14) Uani 1 1 d . . . . .
C7 C -0.2017(6) 0.8007(5) 0.3850(3) 0.0317(12) Uani 1 1 d . . . . .
C8 C -0.2811(7) 0.6401(6) 0.4856(4) 0.0420(15) Uani 1 1 d . . . . .
H8A H -0.3527 0.6711 0.5348 0.050 Uiso 1 1 calc R . . . .
H8B H -0.1729 0.6059 0.5027 0.050 Uiso 1 1 calc R . . . .
C9 C -0.3005(7) 0.5114(7) 0.4485(4) 0.0479(16) Uani 1 1 d . . . . .
H9A H -0.3005 0.4388 0.4925 0.058 Uiso 1 1 calc R . . . .
H9B H -0.4041 0.5496 0.4250 0.058 Uiso 1 1 calc R . . . .
C10 C -0.1798(7) 0.4316(7) 0.3842(5) 0.0574(19) Uani 1 1 d . . . . .
H10A H -0.0752 0.3949 0.4065 0.069 Uiso 1 1 calc R . . . .
H10B H -0.1823 0.5017 0.3385 0.069 Uiso 1 1 calc R . . . .
C11 C -0.2057(10) 0.2989(8) 0.3525(6) 0.085(3) Uani 1 1 d . . . . .
H11A H -0.1315 0.2563 0.3062 0.128 Uiso 1 1 calc GR . . . .
H11B H -0.3126 0.3332 0.3352 0.128 Uiso 1 1 calc GR . . . .
H11C H -0.1893 0.2229 0.3959 0.128 Uiso 1 1 calc GR . . . .
C12 C -0.0416(7) 0.7144(7) 0.3833(4) 0.0404(14) Uani 1 1 d . . . . .
H12 H -0.0092 0.6272 0.4171 0.048 Uiso 1 1 calc R . . . .
C13 C 0.0759(7) 0.7407(7) 0.3383(4) 0.0411(14) Uani 1 1 d . . . . .
C14 C 0.2446(7) 0.6513(7) 0.3259(4) 0.0454(15) Uani 1 1 d . . . . .
C15 C 0.2613(7) 0.7665(7) 0.2714(4) 0.0399(14) Uani 1 1 d . . . . .
C16 C 0.0953(7) 0.8560(7) 0.2835(4) 0.0435(15) Uani 1 1 d . . . . .
C17 C 0.3868(6) 0.7846(7) 0.2266(3) 0.0372(13) Uani 1 1 d . . . . .
C18 C 0.3705(7) 0.9078(8) 0.1746(4) 0.0476(16) Uani 1 1 d . . . . .
C19 C 0.4977(7) 0.9223(8) 0.1349(4) 0.0481(16) Uani 1 1 d . . . . .
H19 H 0.4824 1.0066 0.1000 0.058 Uiso 1 1 calc R . . . .
C20 C 0.6504(7) 0.8152(8) 0.1446(4) 0.0499(17) Uani 1 1 d . . . . .
C21 C 0.6685(7) 0.6902(8) 0.1965(4) 0.0538(18) Uani 1 1 d . . . . .
H21 H 0.7700 0.6165 0.2050 0.065 Uiso 1 1 calc R . . . .
C22 C 0.5409(7) 0.6751(7) 0.2343(4) 0.0463(16) Uani 1 1 d . . . . .
H22 H 0.5556 0.5883 0.2669 0.056 Uiso 1 1 calc R . . . .
C23 C 0.7633(9) 0.9560(10) 0.0515(5) 0.074(2) Uani 1 1 d . . . . .
H23A H 0.6723 0.9782 0.0185 0.088 Uiso 1 1 calc R . . . .
H23B H 0.8581 0.9275 0.0142 0.088 Uiso 1 1 calc R . . . .
C24 C 0.7416(11) 1.0989(12) 0.0987(6) 0.097(3) Uani 1 1 d . . . . .
H24A H 0.6526 1.1211 0.1395 0.116 Uiso 1 1 calc R . . . .
H24B H 0.8366 1.0785 0.1280 0.116 Uiso 1 1 calc R . . . .
C25 C 0.7131(17) 1.2278(16) 0.0451(7) 0.142(5) Uani 1 1 d . . . . .
H25A H 0.6184 1.2489 0.0153 0.170 Uiso 1 1 calc R . . . .
H25B H 0.8027 1.2075 0.0047 0.170 Uiso 1 1 calc R . . . .
C26 C 0.6914(18) 1.3602(16) 0.0937(9) 0.180(7) Uani 1 1 d . . . . .
H26A H 0.6733 1.4467 0.0572 0.270 Uiso 1 1 calc GR . . . .
H26B H 0.7853 1.3389 0.1231 0.270 Uiso 1 1 calc GR . . . .
H26C H 0.6012 1.3813 0.1328 0.270 Uiso 1 1 calc GR . . . .
C27 C 0.9385(8) 0.7383(9) 0.1333(5) 0.067(2) Uani 1 1 d . . . . .
H27A H 1.0042 0.7962 0.1262 0.080 Uiso 1 1 calc R . . . .
H27B H 0.9327 0.7110 0.1917 0.080 Uiso 1 1 calc R . . . .
C28 C 1.0133(10) 0.6011(10) 0.0860(6) 0.088(3) Uani 1 1 d . . . . .
H28A H 1.0266 0.6273 0.0280 0.106 Uiso 1 1 calc R . . . .
H28B H 0.9456 0.5452 0.0903 0.106 Uiso 1 1 calc R . . . .
C29 C 1.1746(11) 0.5025(12) 0.1185(8) 0.120(4) Uani 1 1 d D . . . .
H29A H 1.2443 0.5543 0.1033 0.144 Uiso 0.407(12) 1 calc R . P A 1
H29B H 1.1605 0.5027 0.1786 0.144 Uiso 0.407(12) 1 calc R . P A 1
H29C H 1.2442 0.4416 0.0740 0.144 Uiso 0.593(12) 1 calc R . P A 2
H29D H 1.2231 0.5665 0.1379 0.144 Uiso 0.593(12) 1 calc R . P A 2
C30 C 1.261(3) 0.347(2) 0.0957(17) 0.128(6) Uani 0.407(12) 1 d D . P A 1
H30C H 1.2875 0.3423 0.0370 0.193 Uiso 0.407(12) 1 calc GR . P A 1
H30A H 1.1961 0.2909 0.1099 0.193 Uiso 0.407(12) 1 calc GR . P A 1
H30B H 1.3571 0.3031 0.1248 0.193 Uiso 0.407(12) 1 calc GR . P A 1
C30A C 1.158(2) 0.407(2) 0.1836(11) 0.128(6) Uani 0.593(12) 1 d D . P A 2
H30D H 1.1098 0.4661 0.2319 0.193 Uiso 0.593(12) 1 calc GR . P A 2
H30E H 1.2612 0.3315 0.1957 0.193 Uiso 0.593(12) 1 calc GR . P A 2
H30F H 1.0918 0.3586 0.1678 0.193 Uiso 0.593(12) 1 calc GR . P A 2


_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 C1 1.745(6) . ?
S1 C7 1.734(5) . ?
O1 C14 1.225(7) . ?
O2 C16 1.237(7) . ?
O3 H3 0.8400 . ?
O3 C18 1.355(7) . ?
N1 C6 1.378(7) . ?
N1 C7 1.358(6) . ?
N1 C8 1.472(7) . ?
N2 C20 1.368(8) . ?
N2 C23 1.449(9) . ?
N2 C27 1.496(9) . ?
C1 C2 1.364(8) . ?
C1 C6 1.396(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(10) . ?
C3 H3A 0.9500 . ?
C3 C4 1.384(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.353(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.398(8) . ?
C7 C12 1.393(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.516(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.486(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.544(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.383(8) . ?
C13 C14 1.471(8) . ?
C13 C16 1.471(8) . ?
C14 C15 1.458(8) . ?
C15 C16 1.449(8) . ?
C15 C17 1.409(8) . ?
C17 C18 1.408(8) . ?
C17 C22 1.421(8) . ?
C18 C19 1.371(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(9) . ?
C20 C21 1.419(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.363(8) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.576(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.450(13) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.502(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.479(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.549(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C29 C30 1.468(16) . ?
C29 C30A 1.427(14) . ?
C30 H30C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?

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
C7 S1 C1 91.5(3) . . ?
C18 O3 H3 109.5 . . ?
C6 N1 C8 120.8(5) . . ?
C7 N1 C6 114.6(5) . . ?
C7 N1 C8 124.6(5) . . ?
C20 N2 C23 122.3(6) . . ?
C20 N2 C27 120.4(6) . . ?
C23 N2 C27 116.7(6) . . ?
C2 C1 S1 128.4(6) . . ?
C2 C1 C6 121.7(6) . . ?
C6 C1 S1 109.8(4) . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(7) . . ?
C3 C2 H2 121.0 . . ?
C2 C3 H3A 119.4 . . ?
C2 C3 C4 121.2(7) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(7) . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C1 113.1(5) . . ?
N1 C6 C5 127.8(6) . . ?
C1 C6 C5 119.0(6) . . ?
N1 C7 S1 111.0(4) . . ?
N1 C7 C12 125.6(5) . . ?
C12 C7 S1 123.4(4) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.3(5) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 C8 115.7(5) . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 111.9(6) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12 116.1 . . ?
C13 C12 C7 127.7(6) . . ?
C13 C12 H12 116.1 . . ?
C12 C13 C14 132.2(6) . . ?
C12 C13 C16 139.2(6) . . ?
C14 C13 C16 88.6(5) . . ?
O1 C14 C13 133.4(6) . . ?
O1 C14 C15 136.0(6) . . ?
C15 C14 C13 90.6(5) . . ?
C16 C15 C14 89.9(5) . . ?
C17 C15 C14 135.1(6) . . ?
C17 C15 C16 135.0(6) . . ?
O2 C16 C13 135.8(6) . . ?
O2 C16 C15 133.3(6) . . ?
C15 C16 C13 90.9(5) . . ?
C15 C17 C22 119.3(5) . . ?
C18 C17 C15 124.0(5) . . ?
C18 C17 C22 116.7(5) . . ?
O3 C18 C17 122.2(6) . . ?
O3 C18 C19 116.3(6) . . ?
C19 C18 C17 121.5(6) . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.4(6) . . ?
C20 C19 H19 119.3 . . ?
N2 C20 C19 121.3(6) . . ?
N2 C20 C21 121.0(6) . . ?
C19 C20 C21 117.7(6) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 118.9 . . ?
C21 C22 C17 122.3(6) . . ?
C21 C22 H22 118.9 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 C24 110.6(7) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C23 C24 H24A 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 112.5(9) . . ?
C25 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C24 C25 C26 109.8(11) . . ?
H25A C25 H25B 108.2 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.1 . . ?
N2 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 N2 112.5(7) . . ?
C28 C27 H27A 109.1 . . ?
C28 C27 H27B 109.1 . . ?
C27 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
C27 C28 C29 110.2(8) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C28 C29 H29A 106.7 . . ?
C28 C29 H29B 106.7 . . ?
C28 C29 H29C 109.6 . . ?
C28 C29 H29D 109.6 . . ?
H29A C29 H29B 106.6 . . ?
H29C C29 H29D 108.1 . . ?
C30 C29 C28 122.4(15) . . ?
C30 C29 H29A 106.7 . . ?
C30 C29 H29B 106.7 . . ?
C30A C29 C28 110.5(11) . . ?
C30A C29 H29C 109.6 . . ?
C30A C29 H29D 109.6 . . ?
C29 C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30C C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30A H30D 109.5 . . ?
C29 C30A H30E 109.5 . . ?
C29 C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 179.5(5) . . . . ?
S1 C1 C6 N1 1.9(6) . . . . ?
S1 C1 C6 C5 179.7(4) . . . . ?
S1 C7 C12 C13 0.0(9) . . . . ?
O1 C14 C15 C16 179.9(8) . . . . ?
O1 C14 C15 C17 -0.9(14) . . . . ?
O3 C18 C19 C20 178.5(6) . . . . ?
N1 C7 C12 C13 179.4(6) . . . . ?
N1 C8 C9 C10 70.6(7) . . . . ?
N2 C20 C21 C22 178.4(7) . . . . ?
N2 C23 C24 C25 -175.0(8) . . . . ?
N2 C27 C28 C29 -176.4(7) . . . . ?
C1 S1 C7 N1 -0.8(4) . . . . ?
C1 S1 C7 C12 178.7(5) . . . . ?
C1 C2 C3 C4 -1.9(11) . . . . ?
C2 C1 C6 N1 179.5(6) . . . . ?
C2 C1 C6 C5 -2.6(9) . . . . ?
C2 C3 C4 C5 1.9(11) . . . . ?
C3 C4 C5 C6 -2.2(10) . . . . ?
C4 C5 C6 N1 -180.0(6) . . . . ?
C4 C5 C6 C1 2.6(9) . . . . ?
C6 N1 C7 S1 2.1(6) . . . . ?
C6 N1 C7 C12 -177.4(5) . . . . ?
C6 N1 C8 C9 80.9(6) . . . . ?
C6 C1 C2 C3 2.3(10) . . . . ?
C7 S1 C1 C2 -178.1(6) . . . . ?
C7 S1 C1 C6 -0.6(4) . . . . ?
C7 N1 C6 C1 -2.6(7) . . . . ?
C7 N1 C6 C5 179.8(5) . . . . ?
C7 N1 C8 C9 -98.0(6) . . . . ?
C7 C12 C13 C14 -173.1(6) . . . . ?
C7 C12 C13 C16 5.4(12) . . . . ?
C8 N1 C6 C1 178.4(5) . . . . ?
C8 N1 C6 C5 0.8(8) . . . . ?
C8 N1 C7 S1 -179.0(4) . . . . ?
C8 N1 C7 C12 1.6(8) . . . . ?
C8 C9 C10 C11 177.8(6) . . . . ?
C12 C13 C14 O1 -0.9(13) . . . . ?
C12 C13 C14 C15 178.8(7) . . . . ?
C12 C13 C16 O2 1.5(14) . . . . ?
C12 C13 C16 C15 -178.6(8) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C13 C14 C15 C17 179.4(7) . . . . ?
C14 C13 C16 O2 -179.6(8) . . . . ?
C14 C13 C16 C15 0.3(5) . . . . ?
C14 C15 C16 O2 179.6(7) . . . . ?
C14 C15 C16 C13 -0.3(5) . . . . ?
C14 C15 C17 C18 177.4(7) . . . . ?
C14 C15 C17 C22 -3.8(10) . . . . ?
C15 C17 C18 O3 -1.4(10) . . . . ?
C15 C17 C18 C19 177.5(6) . . . . ?
C15 C17 C22 C21 -176.0(6) . . . . ?
C16 C13 C14 O1 -180.0(8) . . . . ?
C16 C13 C14 C15 -0.3(5) . . . . ?
C16 C15 C17 C18 -3.8(11) . . . . ?
C16 C15 C17 C22 175.0(6) . . . . ?
C17 C15 C16 O2 0.4(12) . . . . ?
C17 C15 C16 C13 -179.4(7) . . . . ?
C17 C18 C19 C20 -0.4(10) . . . . ?
C18 C17 C22 C21 2.9(9) . . . . ?
C18 C19 C20 N2 -176.9(6) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C19 C20 C21 C22 0.8(10) . . . . ?
C20 N2 C23 C24 84.5(9) . . . . ?
C20 N2 C27 C28 90.2(8) . . . . ?
C20 C21 C22 C17 -2.7(11) . . . . ?
C22 C17 C18 O3 179.8(6) . . . . ?
C22 C17 C18 C19 -1.3(9) . . . . ?
C23 N2 C20 C19 -5.6(11) . . . . ?
C23 N2 C20 C21 176.9(7) . . . . ?
C23 N2 C27 C28 -97.6(9) . . . . ?
C23 C24 C25 C26 179.2(10) . . . . ?
C27 N2 C20 C19 166.1(6) . . . . ?
C27 N2 C20 C21 -11.4(10) . . . . ?
C27 N2 C23 C24 -87.5(8) . . . . ?
C27 C28 C29 C30 166.7(16) . . . . ?
C27 C28 C29 C30A 87.2(14) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.580
_oxdiff_exptl_absorpt_empirical_full_min 0.593
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3OH/CH2Cl2'
####################################################################### 
# 
# 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_161027_s1_wjl
_database_code_depnum_ccdc_archive 'CCDC 1815688'
_audit_update_record             
;
2018-01-09 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;
_audit_creation_date             2016-10-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        
4-((3-Butylbenzo[d]thiazol-3-ium-2-yl)methylene)-2-(4-(dibutylamino)-2-hydroxyphenyl)-3-(dicyanomethylene)-cyclobut-1-enolate
_chemical_formula_moiety         'C33 H36 N4 O2 S'
_chemical_formula_sum            'C33 H36 N4 O2 S'
_chemical_formula_weight         552.72
_chemical_melting_point          500
_chemical_oxdiff_formula         c12h12n2o2
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'
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'

_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                   8.9009(5)
_cell_length_b                   29.0765(17)
_cell_length_c                   11.7440(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.910(6)
_cell_angle_gamma                90
_cell_volume                     2923.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      28.9260
_cell_measurement_theta_min      3.4210
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53344
_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            green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25400
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.920
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -83.00  -57.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  174.0000  -54.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -49.00  -24.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  114.0000  165.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega   16.00   41.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856 -114.0000   75.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   39.00   64.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  174.0000  -54.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   24.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -99.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega  -87.00  -37.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669 -178.0000  -90.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega  -79.00  -46.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  8 omega  -35.00    2.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -14.9669  -57.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega    1.00   62.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
 10 omega    0.00   84.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000  -90.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0045841000
_diffrn_orient_matrix_UB_12      0.0120582000
_diffrn_orient_matrix_UB_13      -0.0533293000
_diffrn_orient_matrix_UB_21      -0.0183740000
_diffrn_orient_matrix_UB_22      -0.0208195000
_diffrn_orient_matrix_UB_23      -0.0322900000
_diffrn_orient_matrix_UB_31      -0.0807055000
_diffrn_orient_matrix_UB_32      0.0040507000
_diffrn_orient_matrix_UB_33      -0.0073029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4256
_reflns_number_total             5961
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+1.9416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1552
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C4(H4), C5(H5), C12(H12), C22(H22), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.36375(8) 0.54785(2) 0.50161(6) 0.04630(19) Uani 1 1 d . . . . .
O1 O 0.2485(2) 0.48518(6) 0.65192(15) 0.0549(5) Uani 1 1 d . . . . .
O2 O 0.1632(3) 0.44680(7) 0.82337(16) 0.0688(6) Uani 1 1 d . . . . .
H2 H 0.1897 0.4594 0.7674 0.103 Uiso 1 1 calc GR . . . .
N1 N 0.3095(2) 0.54241(7) 0.27718(18) 0.0436(5) Uani 1 1 d . . . . .
N2 N -0.0998(3) 0.42765(10) 0.1330(2) 0.0739(8) Uani 1 1 d . . . . .
N3 N -0.3020(4) 0.34383(11) 0.3504(2) 0.0847(9) Uani 1 1 d . . . . .
N4 N -0.0605(3) 0.31251(9) 0.9316(2) 0.0629(7) Uani 1 1 d . . . . .
C1 C 0.4607(3) 0.58529(9) 0.4314(2) 0.0477(6) Uani 1 1 d . . . . .
C2 C 0.5683(3) 0.61907(10) 0.4829(3) 0.0598(8) Uani 1 1 d . . . . .
H2A H 0.5950 0.6248 0.5657 0.072 Uiso 1 1 calc R . . . .
C3 C 0.6347(4) 0.64402(11) 0.4095(3) 0.0687(9) Uani 1 1 d . . . . .
H3 H 0.7089 0.6673 0.4423 0.082 Uiso 1 1 calc R . . . .
C4 C 0.5953(4) 0.63572(11) 0.2888(3) 0.0675(9) Uani 1 1 d . . . . .
H4 H 0.6444 0.6532 0.2406 0.081 Uiso 1 1 calc R . . . .
C5 C 0.4872(4) 0.60295(10) 0.2369(3) 0.0580(7) Uani 1 1 d . . . . .
H5 H 0.4596 0.5978 0.1539 0.070 Uiso 1 1 calc R . . . .
C6 C 0.4195(3) 0.57763(9) 0.3103(2) 0.0457(6) Uani 1 1 d . . . . .
C7 C 0.2693(3) 0.52239(9) 0.3679(2) 0.0407(6) Uani 1 1 d . . . . .
C8 C 0.2436(3) 0.52976(10) 0.1505(2) 0.0520(7) Uani 1 1 d . . . . .
H8A H 0.2269 0.5581 0.1018 0.062 Uiso 1 1 calc R . . . .
H8B H 0.1407 0.5148 0.1403 0.062 Uiso 1 1 calc R . . . .
C9 C 0.3501(4) 0.49729(10) 0.1065(2) 0.0597(8) Uani 1 1 d . . . . .
H9A H 0.3106 0.4949 0.0193 0.072 Uiso 1 1 calc R . . . .
H9B H 0.4557 0.5111 0.1249 0.072 Uiso 1 1 calc R . . . .
C10 C 0.3643(4) 0.44963(11) 0.1575(3) 0.0639(8) Uani 1 1 d . . . . .
H10A H 0.2589 0.4360 0.1436 0.077 Uiso 1 1 calc R . . . .
H10B H 0.4119 0.4513 0.2442 0.077 Uiso 1 1 calc R . . . .
C11 C 0.4640(4) 0.41879(12) 0.1023(3) 0.0775(10) Uani 1 1 d . . . . .
H11A H 0.4140 0.4157 0.0173 0.116 Uiso 1 1 calc GR . . . .
H11B H 0.4743 0.3884 0.1397 0.116 Uiso 1 1 calc GR . . . .
H11C H 0.5678 0.4325 0.1145 0.116 Uiso 1 1 calc GR . . . .
C12 C 0.1618(3) 0.48587(9) 0.3544(2) 0.0426(6) Uani 1 1 d . . . . .
H12 H 0.1137 0.4762 0.2756 0.051 Uiso 1 1 calc R . . . .
C13 C 0.1190(3) 0.46287(8) 0.4421(2) 0.0393(6) Uani 1 1 d . . . . .
C14 C 0.1599(3) 0.46245(8) 0.5725(2) 0.0416(6) Uani 1 1 d . . . . .
C15 C 0.0532(3) 0.42448(8) 0.5695(2) 0.0390(5) Uani 1 1 d . . . . .
C16 C 0.0098(3) 0.42536(8) 0.4418(2) 0.0385(5) Uani 1 1 d . . . . .
C17 C -0.0910(3) 0.40346(9) 0.3455(2) 0.0445(6) Uani 1 1 d . . . . .
C18 C -0.0954(3) 0.41721(10) 0.2278(2) 0.0504(7) Uani 1 1 d . . . . .
C19 C -0.2055(4) 0.37010(10) 0.3514(2) 0.0554(7) Uani 1 1 d . . . . .
C20 C 0.0190(3) 0.39758(9) 0.6614(2) 0.0400(6) Uani 1 1 d . . . . .
C21 C 0.0799(3) 0.40846(9) 0.7835(2) 0.0445(6) Uani 1 1 d . . . . .
C22 C 0.0520(3) 0.38051(9) 0.8703(2) 0.0511(7) Uani 1 1 d . . . . .
H22 H 0.0951 0.3889 0.9508 0.061 Uiso 1 1 calc R . . . .
C23 C -0.0370(3) 0.34043(9) 0.8448(2) 0.0498(7) Uani 1 1 d . . . . .
C24 C -0.1015(4) 0.33018(10) 0.7234(2) 0.0571(7) Uani 1 1 d . . . . .
H24 H -0.1658 0.3038 0.7014 0.069 Uiso 1 1 calc R . . . .
C25 C -0.0730(3) 0.35746(9) 0.6380(2) 0.0504(7) Uani 1 1 d . . . . .
H25 H -0.1177 0.3490 0.5577 0.060 Uiso 1 1 calc R . . . .
C26 C -0.1556(4) 0.27079(10) 0.9044(3) 0.0636(8) Uani 1 1 d . . . . .
H26A H -0.1243 0.2497 0.9730 0.076 Uiso 1 1 calc R . . . .
H26B H -0.1327 0.2553 0.8361 0.076 Uiso 1 1 calc R . . . .
C27 C -0.3313(4) 0.27896(12) 0.8758(3) 0.0775(10) Uani 1 1 d . . . . .
H27A H -0.3630 0.2989 0.8048 0.093 Uiso 1 1 calc R . . . .
H27B H -0.3851 0.2491 0.8551 0.093 Uiso 1 1 calc R . . . .
C28 C -0.3881(5) 0.30078(15) 0.9733(4) 0.0991(13) Uani 1 1 d . . . . .
H28A H -0.3235 0.3283 1.0026 0.119 Uiso 1 1 calc R . . . .
H28B H -0.4970 0.3113 0.9395 0.119 Uiso 1 1 calc R . . . .
C29 C -0.3831(7) 0.27057(19) 1.0737(4) 0.1353(19) Uani 1 1 d . . . . .
H29A H -0.4331 0.2412 1.0447 0.203 Uiso 1 1 calc GR . . . .
H29B H -0.4386 0.2851 1.1256 0.203 Uiso 1 1 calc GR . . . .
H29C H -0.2741 0.2651 1.1181 0.203 Uiso 1 1 calc GR . . . .
C30 C 0.0208(4) 0.32065(12) 1.0566(3) 0.0728(10) Uani 1 1 d . . . . .
H30A H -0.0416 0.3072 1.1064 0.087 Uiso 1 1 calc R . . . .
H30B H 0.0279 0.3542 1.0714 0.087 Uiso 1 1 calc R . . . .
C31 C 0.1827(5) 0.30043(17) 1.0934(3) 0.1041(14) Uani 1 1 d . . . . .
H31A H 0.2476 0.3154 1.0478 0.125 Uiso 1 1 calc R . . . .
H31B H 0.1767 0.2672 1.0737 0.125 Uiso 1 1 calc R . . . .
C32 C 0.2615(7) 0.3064(2) 1.2257(4) 0.136(2) Uani 1 1 d . . . . .
H32A H 0.3753 0.3015 1.2398 0.163 Uiso 1 1 calc R . . . .
H32B H 0.2460 0.3385 1.2481 0.163 Uiso 1 1 calc R . . . .
C33 C 0.2070(8) 0.2765(2) 1.3004(4) 0.171(3) Uani 1 1 d . . . . .
H33A H 0.1937 0.2455 1.2662 0.256 Uiso 1 1 calc GR . . . .
H33B H 0.1065 0.2877 1.3083 0.256 Uiso 1 1 calc GR . . . .
H33C H 0.2830 0.2756 1.3786 0.256 Uiso 1 1 calc GR . . . .


_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 C1 1.732(3) . ?
S1 C7 1.731(2) . ?
O1 C14 1.235(3) . ?
O2 H2 0.8400 . ?
O2 C21 1.349(3) . ?
N1 C6 1.397(3) . ?
N1 C7 1.346(3) . ?
N1 C8 1.488(3) . ?
N2 C18 1.144(3) . ?
N3 C19 1.147(4) . ?
N4 C23 1.363(3) . ?
N4 C26 1.464(4) . ?
N4 C30 1.467(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.386(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.378(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(4) . ?
C7 C12 1.409(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.525(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.501(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.367(3) . ?
C13 C14 1.474(3) . ?
C13 C16 1.460(3) . ?
C14 C15 1.451(4) . ?
C15 C16 1.444(3) . ?
C15 C20 1.432(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.429(4) . ?
C17 C19 1.423(4) . ?
C20 C21 1.423(3) . ?
C20 C25 1.409(4) . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(4) . ?
C23 C24 1.415(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(4) . ?
C25 H25 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.461(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.506(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.529(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.412(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
C7 S1 C1 91.06(13) . . ?
C21 O2 H2 109.5 . . ?
C6 N1 C8 120.9(2) . . ?
C7 N1 C6 114.5(2) . . ?
C7 N1 C8 124.6(2) . . ?
C23 N4 C26 121.9(2) . . ?
C23 N4 C30 121.2(3) . . ?
C26 N4 C30 116.7(2) . . ?
C2 C1 S1 127.6(2) . . ?
C6 C1 S1 111.2(2) . . ?
C6 C1 C2 121.2(3) . . ?
C1 C2 H2A 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2A 121.2 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 121.2 . . ?
C4 C5 C6 117.6(3) . . ?
C6 C5 H5 121.2 . . ?
C1 C6 N1 111.8(2) . . ?
C1 C6 C5 120.9(3) . . ?
C5 C6 N1 127.3(3) . . ?
N1 C7 S1 111.39(19) . . ?
N1 C7 C12 123.8(2) . . ?
C12 C7 S1 124.79(19) . . ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8B 109.1 . . ?
N1 C8 C9 112.4(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 C8 115.4(2) . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.6(3) . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12 116.4 . . ?
C13 C12 C7 127.2(2) . . ?
C13 C12 H12 116.4 . . ?
C12 C13 C14 138.3(2) . . ?
C12 C13 C16 133.3(2) . . ?
C16 C13 C14 88.36(19) . . ?
O1 C14 C13 134.8(2) . . ?
O1 C14 C15 134.7(2) . . ?
C15 C14 C13 90.43(19) . . ?
C16 C15 C14 89.90(19) . . ?
C20 C15 C14 132.1(2) . . ?
C20 C15 C16 137.9(2) . . ?
C15 C16 C13 91.28(19) . . ?
C17 C16 C13 128.7(2) . . ?
C17 C16 C15 140.0(2) . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 C19 125.7(2) . . ?
C19 C17 C18 114.1(2) . . ?
N2 C18 C17 179.1(3) . . ?
N3 C19 C17 176.5(3) . . ?
C21 C20 C15 122.5(2) . . ?
C25 C20 C15 122.5(2) . . ?
C25 C20 C21 114.9(2) . . ?
O2 C21 C20 123.7(2) . . ?
O2 C21 C22 115.1(2) . . ?
C22 C21 C20 121.2(2) . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.8(2) . . ?
C23 C22 H22 118.6 . . ?
N4 C23 C22 122.1(2) . . ?
N4 C23 C24 121.7(3) . . ?
C22 C23 C24 116.2(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 118.1 . . ?
C24 C25 C20 123.8(2) . . ?
C24 C25 H25 118.1 . . ?
N4 C26 H26A 108.6 . . ?
N4 C26 H26B 108.6 . . ?
N4 C26 C27 114.6(3) . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C26 C27 H27A 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C28 C27 C26 115.7(3) . . ?
C28 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C27 C28 H28A 108.6 . . ?
C27 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 C27 114.6(4) . . ?
C29 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 108.9 . . ?
N4 C30 H30B 108.9 . . ?
N4 C30 C31 113.2(3) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.9 . . ?
C31 C30 H30B 108.9 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.6(4) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C33 C32 C31 115.0(5) . . ?
C33 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 178.0(2) . . . . ?
S1 C1 C6 N1 0.9(3) . . . . ?
S1 C1 C6 C5 -178.0(2) . . . . ?
S1 C7 C12 C13 -3.4(4) . . . . ?
O1 C14 C15 C16 178.6(3) . . . . ?
O1 C14 C15 C20 -4.2(5) . . . . ?
O2 C21 C22 C23 177.5(3) . . . . ?
N1 C7 C12 C13 177.7(2) . . . . ?
N1 C8 C9 C10 68.9(3) . . . . ?
N4 C23 C24 C25 -177.8(3) . . . . ?
N4 C26 C27 C28 -60.8(4) . . . . ?
N4 C30 C31 C32 -176.1(4) . . . . ?
C1 S1 C7 N1 -1.00(19) . . . . ?
C1 S1 C7 C12 180.0(2) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C1 C6 N1 -179.7(2) . . . . ?
C2 C1 C6 C5 1.4(4) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 N1 -179.0(3) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C6 N1 C7 S1 1.8(3) . . . . ?
C6 N1 C7 C12 -179.2(2) . . . . ?
C6 N1 C8 C9 82.7(3) . . . . ?
C6 C1 C2 C3 -1.3(4) . . . . ?
C7 S1 C1 C2 -179.3(3) . . . . ?
C7 S1 C1 C6 0.0(2) . . . . ?
C7 N1 C6 C1 -1.8(3) . . . . ?
C7 N1 C6 C5 177.1(2) . . . . ?
C7 N1 C8 C9 -98.3(3) . . . . ?
C7 C12 C13 C14 -3.3(5) . . . . ?
C7 C12 C13 C16 179.2(2) . . . . ?
C8 N1 C6 C1 177.4(2) . . . . ?
C8 N1 C6 C5 -3.7(4) . . . . ?
C8 N1 C7 S1 -177.34(18) . . . . ?
C8 N1 C7 C12 1.7(4) . . . . ?
C8 C9 C10 C11 176.2(3) . . . . ?
C12 C13 C14 O1 3.2(5) . . . . ?
C12 C13 C14 C15 -177.0(3) . . . . ?
C12 C13 C16 C15 177.1(3) . . . . ?
C12 C13 C16 C17 -3.8(4) . . . . ?
C13 C14 C15 C16 -1.23(18) . . . . ?
C13 C14 C15 C20 176.0(3) . . . . ?
C13 C16 C17 C18 0.3(4) . . . . ?
C13 C16 C17 C19 -173.4(3) . . . . ?
C14 C13 C16 C15 -1.22(18) . . . . ?
C14 C13 C16 C17 177.9(3) . . . . ?
C14 C15 C16 C13 1.24(18) . . . . ?
C14 C15 C16 C17 -177.7(3) . . . . ?
C14 C15 C20 C21 7.5(4) . . . . ?
C14 C15 C20 C25 -170.2(3) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
C15 C16 C17 C19 5.2(5) . . . . ?
C15 C20 C21 O2 6.0(4) . . . . ?
C15 C20 C21 C22 -176.4(2) . . . . ?
C15 C20 C25 C24 176.9(3) . . . . ?
C16 C13 C14 O1 -178.6(3) . . . . ?
C16 C13 C14 C15 1.21(18) . . . . ?
C16 C15 C20 C21 -176.7(3) . . . . ?
C16 C15 C20 C25 5.6(5) . . . . ?
C20 C15 C16 C13 -175.7(3) . . . . ?
C20 C15 C16 C17 5.4(5) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C20 C25 C24 -1.0(4) . . . . ?
C21 C22 C23 N4 178.3(3) . . . . ?
C21 C22 C23 C24 -1.5(4) . . . . ?
C22 C23 C24 C25 2.0(4) . . . . ?
C23 N4 C26 C27 -81.1(4) . . . . ?
C23 N4 C30 C31 -83.6(4) . . . . ?
C23 C24 C25 C20 -0.8(5) . . . . ?
C25 C20 C21 O2 -176.2(3) . . . . ?
C25 C20 C21 C22 1.5(4) . . . . ?
C26 N4 C23 C22 179.2(3) . . . . ?
C26 N4 C23 C24 -1.0(4) . . . . ?
C26 N4 C30 C31 90.9(4) . . . . ?
C26 C27 C28 C29 -71.9(5) . . . . ?
C30 N4 C23 C22 -6.6(4) . . . . ?
C30 N4 C23 C24 173.1(3) . . . . ?
C30 N4 C26 C27 104.5(3) . . . . ?
C30 C31 C32 C33 75.5(7) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-Hexane/CH2Cl2'
