# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_er018
_database_code_depnum_ccdc_archive 'CCDC 1817524'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.05(C72 H76.15 N2 O4 S2)'
_chemical_formula_sum            'C3.60 H3.80 N0.10 O0.20 S0.10'
_chemical_formula_weight         54.87
_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'
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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.3698(7)
_cell_length_b                   10.9783(8)
_cell_length_c                   15.2591(10)
_cell_angle_alpha                87.380(3)
_cell_angle_beta                 76.302(3)
_cell_angle_gamma                82.659(4)
_cell_volume                     1512.28(19)
_cell_formula_units_Z            20
_cell_measurement_reflns_used    8451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.22
_cell_measurement_theta_min      4.06
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1088 before and 0.0569 after correction. The Ratio of minimum to maximum transmission is 0.7694. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11749
_diffrn_reflns_theta_full        59.22
_diffrn_reflns_theta_max         59.22
_diffrn_reflns_theta_min         4.06
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_number_gt                3774
_reflns_number_total             4315
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.932
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0816
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1108P)²+3.5552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9A)
Uanis(C10) = Uanis(C10A)
Uanis(C11) = Uanis(C11A)
Uanis(C12) = Uanis(C12A)
Uanis(C13) = Uanis(C13A)
Uanis(O2) = Uanis(O2A)
Uiso(C8) = Uiso(C8A)
Uanis(C0AA) = Uanis(C0AB)
3. Others
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=1-FVAR(1)
 Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=FVAR(1)
 Sof(C11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=1-FVAR(2)
 Sof(C11)=Sof(C12)=Sof(H12)=Sof(C13)=FVAR(2)
 Sof(O2A)=1-FVAR(3)
 Sof(O2)=FVAR(3)
 Sof(C8A)=1-FVAR(4)
 Sof(C8)=FVAR(4)
 Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=1-FVAR(5)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=FVAR(5)
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C26(H26), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C32(H32A,H32B,H32C), C36(H36A,H36B,H36C), C0AA(H0AA,H0AB,
 H0AC), C0AB(H0AD,H0AE,H0AF)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S001 S 0.34348(11) 0.28365(8) 0.19819(6) 0.0286(3) Uani 1 d A . .
O1 O 0.1648(4) 0.3975(3) 0.9433(2) 0.0573(9) Uani 1 d . . .
O2 O 0.1882(5) 1.0844(4) 0.5143(3) 0.0400(10) Uani 0.711(5) d A 1 .
N1 N 0.1957(4) 0.5810(3) 0.5934(2) 0.0344(8) Uani 1 d . . .
C1 C 0.2098(7) 0.4631(5) 1.0070(3) 0.0665(16) Uani 1 d . . .
H1A H 0.3173 0.4637 0.9895 0.100 Uiso 1 calc . . GR
H1B H 0.1826 0.4236 1.0666 0.100 Uiso 1 calc . . GR
H1C H 0.1608 0.5477 1.0095 0.100 Uiso 1 calc . . GR
C2 C 0.1794(5) 0.4482(4) 0.8578(3) 0.0414(11) Uani 1 d . . .
C3 C 0.2583(5) 0.5457(4) 0.8261(3) 0.0469(11) Uani 1 d . . .
H3 H 0.3066 0.5830 0.8641 0.056 Uiso 1 calc . . R
C4 C 0.2664(5) 0.5891(4) 0.7374(3) 0.0412(10) Uani 1 d . . .
H4 H 0.3227 0.6546 0.7147 0.049 Uiso 1 calc A . R
C5 C 0.1925(5) 0.5368(3) 0.6830(3) 0.0331(9) Uani 1 d . . .
C6 C 0.1137(5) 0.4393(3) 0.7164(3) 0.0353(10) Uani 1 d . . .
H6 H 0.0631 0.4027 0.6793 0.042 Uiso 1 calc A . R
C7 C 0.1080(5) 0.3948(4) 0.8032(3) 0.0398(10) Uani 1 d . . .
H7 H 0.0548 0.3273 0.8252 0.048 Uiso 1 calc . . R
C8 C 0.189(2) 0.7115(9) 0.5698(13) 0.0290(13) Uiso 0.63(7) d A 1 .
C9 C 0.0825(8) 0.7931(6) 0.6254(4) 0.0345(15) Uani 0.703(7) d A 1 .
H9 H 0.0132 0.7621 0.6746 0.041 Uiso 0.703(7) calc A 1 R
C10 C 0.0769(10) 0.9181(7) 0.6097(5) 0.0323(16) Uani 0.703(7) d A 1 .
H10 H 0.0046 0.9729 0.6478 0.039 Uiso 0.703(7) calc A 1 R
C11 C 0.1796(7) 0.9638(7) 0.5365(4) 0.0305(15) Uani 0.692(8) d A 1 .
C12 C 0.2786(7) 0.8814(5) 0.4793(4) 0.0317(14) Uani 0.692(8) d A 1 .
H12 H 0.3447 0.9112 0.4280 0.038 Uiso 0.692(8) calc A 1 R
C13 C 0.2826(9) 0.7568(7) 0.4957(5) 0.0302(16) Uani 0.692(8) d A 1 .
H13 H 0.3509 0.7016 0.4554 0.036 Uiso 0.77(9) calc A 1 R
C15 C 0.2412(4) 0.4981(3) 0.5214(2) 0.0307(9) Uani 1 d A . .
C16 C 0.1789(4) 0.5129(3) 0.4470(2) 0.0300(9) Uani 1 d . . .
H16 H 0.1052 0.5800 0.4443 0.036 Uiso 1 calc A . R
C17 C 0.2234(4) 0.4307(3) 0.3764(2) 0.0299(9) Uani 1 d A . .
H17 H 0.1793 0.4425 0.3262 0.036 Uiso 1 calc . . R
C18 C 0.3311(4) 0.3313(3) 0.3778(2) 0.0273(8) Uani 1 d . . .
C19 C 0.3927(5) 0.3180(3) 0.4524(3) 0.0340(9) Uani 1 d A . .
H19 H 0.4676 0.2517 0.4547 0.041 Uiso 1 calc . . R
C20 C 0.3486(5) 0.3984(4) 0.5234(3) 0.0359(10) Uani 1 d . . .
H20 H 0.3917 0.3857 0.5740 0.043 Uiso 1 calc A . R
C21 C 0.3787(4) 0.2437(3) 0.3040(2) 0.0270(8) Uani 1 d A . .
C22 C 0.4526(4) 0.1279(3) 0.3038(2) 0.0263(8) Uani 1 d . . .
H22 H 0.4822 0.0897 0.3548 0.032 Uiso 1 calc A . R
C23 C 0.4803(4) 0.0710(3) 0.2184(2) 0.0259(8) Uani 1 d . . .
C24 C 0.4262(4) 0.1436(3) 0.1557(2) 0.0247(8) Uani 1 d . . .
C25 C 0.4576(4) 0.0825(3) 0.0693(2) 0.0241(8) Uani 1 d . . .
C26 C 0.4230(4) 0.1171(3) -0.0128(2) 0.0243(8) Uani 1 d . . .
H26 H 0.3714 0.1955 -0.0209 0.029 Uiso 1 calc A . R
C27 C 0.4662(4) 0.0338(3) -0.0822(2) 0.0236(8) Uani 1 d . . .
C28 C 0.4430(4) 0.0506(3) -0.1780(2) 0.0267(8) Uani 1 d . . .
C29 C 0.2771(4) 0.0657(4) -0.1773(3) 0.0338(9) Uani 1 d A . .
H29A H 0.2281 0.1389 -0.1417 0.041 Uiso 1 calc . . R
H29B H 0.2660 0.0811 -0.2399 0.041 Uiso 1 calc . . R
C30 C 0.1977(5) -0.0437(4) -0.1387(3) 0.0405(10) Uani 1 d . . .
H30A H 0.2147 -0.0632 -0.0777 0.049 Uiso 1 calc A . R
H30B H 0.2411 -0.1156 -0.1771 0.049 Uiso 1 calc . . R
C31 C 0.0320(5) -0.0231(5) -0.1321(3) 0.0543(13) Uani 1 d A . .
H31A H -0.0138 0.0423 -0.0881 0.065 Uiso 1 calc . . R
H31B H 0.0141 0.0053 -0.1916 0.065 Uiso 1 calc . . R
C32 C -0.0403(6) -0.1390(6) -0.1032(4) 0.0725(18) Uani 1 d . . .
H32A H 0.0086 -0.2052 -0.1448 0.109 Uiso 1 calc A . GR
H32B H -0.1453 -0.1237 -0.1043 0.109 Uiso 1 calc . . GR
H32C H -0.0311 -0.1628 -0.0420 0.109 Uiso 1 calc . . GR
C33 C 0.5165(5) 0.1620(3) -0.2246(3) 0.0324(9) Uani 1 d A . .
H33A H 0.4986 0.1721 -0.2861 0.039 Uiso 1 calc . . R
H33B H 0.4685 0.2368 -0.1906 0.039 Uiso 1 calc . . R
C34 C 0.6825(5) 0.1517(4) -0.2318(3) 0.0379(10) Uani 1 d . . .
H34A H 0.7036 0.1131 -0.1755 0.045 Uiso 1 calc A . R
H34B H 0.7338 0.0965 -0.2821 0.045 Uiso 1 calc . . R
C35 C 0.7459(6) 0.2732(4) -0.2472(3) 0.0491(12) Uani 1 d A . .
H35A H 0.8553 0.2573 -0.2628 0.059 Uiso 1 calc . . R
H35B H 0.7147 0.3168 -0.2991 0.059 Uiso 1 calc . . R
C36 C 0.6972(6) 0.3543(4) -0.1662(4) 0.0579(13) Uani 1 d . . .
H36A H 0.7486 0.4278 -0.1775 0.087 Uiso 1 calc A . GR
H36B H 0.7210 0.3094 -0.1135 0.087 Uiso 1 calc . . GR
H36C H 0.5901 0.3786 -0.1547 0.087 Uiso 1 calc . . GR
C9A C 0.0380(19) 0.7603(15) 0.6614(11) 0.0345(15) Uani 0.297(7) d A 2 .
H9A H -0.0105 0.7104 0.7089 0.041 Uiso 0.297(7) calc A 2 R
C10A C 0.0001(16) 0.8835(11) 0.6608(9) 0.0323(16) Uani 0.297(7) d A 2 .
H10A H -0.0815 0.9205 0.7048 0.039 Uiso 0.297(7) calc A 2 R
C11A C 0.084(3) 0.9569(17) 0.5935(15) 0.0305(15) Uani 0.308(8) d A 2 .
C12A C 0.1882(19) 0.9043(16) 0.5251(11) 0.0317(14) Uani 0.308(8) d A 2 .
H12A H 0.2358 0.9541 0.4773 0.038 Uiso 0.308(8) calc A 2 R
C13A C 0.228(2) 0.7755(19) 0.5236(13) 0.0302(16) Uani 0.308(8) d A 2 .
H13A H 0.3061 0.7393 0.4771 0.036 Uiso 0.308(8) calc A 2 R
O2A O 0.0415(11) 1.0803(8) 0.6041(7) 0.0400(10) Uani 0.289(5) d A 2 .
C0AA C 0.0862(17) 1.1720(10) 0.5702(10) 0.042(3) Uani 0.75(3) d A 1 .
H0AA H 0.1043 1.2550 0.5479 0.063 Uiso 0.75(3) calc A 1 GR
H0AB H 0.0989 1.1621 0.6322 0.063 Uiso 0.75(3) calc A 1 GR
H0AC H -0.0150 1.1591 0.5692 0.063 Uiso 0.75(3) calc A 1 GR
C8A C 0.154(4) 0.7057(14) 0.588(2) 0.0290(13) Uiso 0.37(7) d A 2 .
C0AB C 0.131(5) 1.156(4) 0.545(3) 0.042(3) Uani 0.25(3) d A 2 .
H0AD H 0.1234 1.1432 0.4830 0.063 Uiso 0.25(3) calc A 2 GR
H0AE H 0.2339 1.1351 0.5491 0.063 Uiso 0.25(3) calc A 2 GR
H0AF H 0.0979 1.2419 0.5608 0.063 Uiso 0.25(3) calc A 2 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
S001 C21 1.749(4) . ?
S001 C24 1.713(4) . ?
O1 C1 1.406(6) . ?
O1 C2 1.379(5) . ?
O2 C11 1.360(8) . ?
O2 C0AA 1.422(17) . ?
N1 C5 1.424(5) . ?
N1 C8 1.458(13) . ?
N1 C15 1.410(5) . ?
N1 C8A 1.378(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.383(7) . ?
C2 C7 1.376(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(19) . ?
C8 C13 1.37(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.410(11) . ?
C11 C12 1.383(10) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(9) . ?
C13 H13 0.9500 . ?
C15 C16 1.389(6) . ?
C15 C20 1.393(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(5) . ?
C18 C19 1.388(6) . ?
C18 C21 1.464(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.368(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.425(5) . ?
C23 C24 1.365(5) . ?
C23 C28 1.516(5) 2_655 ?
C24 C25 1.456(5) . ?
C25 C26 1.391(5) . ?
C25 C27 1.410(5) 2_655 ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 C25 1.410(5) 2_655 ?
C27 C28 1.528(5) . ?
C28 C23 1.516(5) 2_655 ?
C28 C29 1.540(5) . ?
C28 C33 1.543(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.515(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.520(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.503(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.35(2) . ?
C9A C8A 1.46(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.42(2) . ?
C11A C12A 1.34(3) . ?
C11A O2A 1.37(2) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.42(3) . ?
C13A H13A 0.9500 . ?
C13A C8A 1.33(4) . ?
O2A C0AB 1.40(4) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AB H0AD 0.9800 . ?
C0AB H0AE 0.9800 . ?
C0AB H0AF 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
C24 S001 C21 91.55(17) . . ?
C2 O1 C1 117.2(4) . . ?
C11 O2 C0AA 117.3(6) . . ?
C5 N1 C8 122.2(6) . . ?
C15 N1 C5 119.3(3) . . ?
C15 N1 C8 116.8(8) . . ?
C8A N1 C5 113.5(12) . . ?
C8A N1 C8 15.1(10) . . ?
C8A N1 C15 127.1(13) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.4(4) . . ?
C7 C2 O1 115.2(4) . . ?
C7 C2 C3 120.4(4) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 N1 121.4(4) . . ?
C4 C5 C6 119.3(4) . . ?
C6 C5 N1 119.3(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.0(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 N1 118.3(18) . . ?
C13 C8 N1 122.6(13) . . ?
C13 C8 C9 119.1(10) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(11) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(8) . . ?
C11 C10 H10 120.3 . . ?
O2 C11 C10 125.5(7) . . ?
O2 C11 C12 115.5(5) . . ?
C12 C11 C10 118.9(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(6) . . ?
C13 C12 H12 119.5 . . ?
C8 C13 C12 120.6(7) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C16 C15 N1 120.8(3) . . ?
C16 C15 C20 118.3(3) . . ?
C20 C15 N1 120.9(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C21 122.0(3) . . ?
C19 C18 C17 117.2(3) . . ?
C19 C18 C21 120.8(3) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C18 C21 S001 120.0(3) . . ?
C22 C21 S001 111.0(3) . . ?
C22 C21 C18 128.9(3) . . ?
C21 C22 H22 123.8 . . ?
C21 C22 C23 112.4(3) . . ?
C23 C22 H22 123.8 . . ?
C22 C23 C28 136.2(3) . 2_655 ?
C24 C23 C22 113.1(3) . . ?
C24 C23 C28 110.7(3) . 2_655 ?
C23 C24 S001 111.9(3) . . ?
C23 C24 C25 111.4(3) . . ?
C25 C24 S001 136.7(3) . . ?
C26 C25 C24 132.6(3) . . ?
C26 C25 C27 121.5(3) . 2_655 ?
C27 C25 C24 105.8(3) 2_655 . ?
C25 C26 H26 121.1 . . ?
C27 C26 C25 117.9(3) . . ?
C27 C26 H26 121.1 . . ?
C25 C27 C28 111.7(3) 2_655 . ?
C26 C27 C25 120.6(3) . 2_655 ?
C26 C27 C28 127.7(3) . . ?
C23 C28 C27 100.4(3) 2_655 . ?
C23 C28 C29 111.2(3) 2_655 . ?
C23 C28 C33 113.1(3) 2_655 . ?
C27 C28 C29 110.9(3) . . ?
C27 C28 C33 110.0(3) . . ?
C29 C28 C33 110.9(3) . . ?
C28 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C30 C29 C28 114.6(3) . . ?
C30 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
C29 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C29 C30 C31 113.7(4) . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 C30 112.0(5) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 108.7 . . ?
C28 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C28 114.2(3) . . ?
C34 C33 H33A 108.7 . . ?
C34 C33 H33B 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C35 C34 C33 114.2(4) . . ?
C35 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C34 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C36 C35 C34 112.8(4) . . ?
C36 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10A C9A H9A 120.6 . . ?
C10A C9A C8A 118.8(17) . . ?
C8A C9A H9A 120.6 . . ?
C9A C10A H10A 120.4 . . ?
C9A C10A C11A 119.2(15) . . ?
C11A C10A H10A 120.4 . . ?
C12A C11A C10A 120.6(16) . . ?
C12A C11A O2A 125.7(19) . . ?
O2A C11A C10A 113.5(18) . . ?
C11A C12A H12A 119.6 . . ?
C11A C12A C13A 120.7(16) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A H13A 120.4 . . ?
C8A C13A C12A 119.2(18) . . ?
C8A C13A H13A 120.4 . . ?
C11A O2A C0AB 115(2) . . ?
N1 C8A C9A 117(3) . . ?
C13A C8A N1 122(3) . . ?
C13A C8A C9A 121.0(15) . . ?
O2A C0AB H0AD 109.5 . . ?
O2A C0AB H0AE 109.5 . . ?
O2A C0AB H0AF 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1817525'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-04-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C3.28 H3.84 Cl0.16 N0.08 O0.16 S0.08'
_chemical_formula_weight         55.18

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8347(7)
_cell_length_b                   11.8480(7)
_cell_length_c                   15.4459(8)
_cell_angle_alpha                103.656(2)
_cell_angle_beta                 100.909(2)
_cell_angle_gamma                109.745(2)
_cell_volume                     1893.20(19)
_cell_formula_units_Z            25
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.50

_exptl_crystal_description       cuboid
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             734
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.261
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.9
_diffrn_reflns_number            69289
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.104
_diffrn_reflns_theta_max         27.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8737
_reflns_number_gt                7147
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+0.9170P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8737
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0978
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.002

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
Cl1 Cl 0.70137(6) 0.18397(7) 1.64524(4) 0.06732(18) Uani 1 1 d . . . . .
Cl2 Cl 0.53260(7) 0.16372(6) 1.47408(5) 0.0746(2) Uani 1 1 d . . . . .
C41 C 0.5593(2) 0.1899(2) 1.59395(17) 0.0576(6) Uani 1 1 d . . . . .
H41A H 0.5604 0.2739 1.6243 0.069 Uiso 1 1 calc R U . . .
H41B H 0.4895 0.1248 1.6043 0.069 Uiso 1 1 calc R U . . .
S1 S 0.47324(3) 0.45922(3) 1.26649(2) 0.01701(8) Uani 1 1 d . . . . .
O1 O 0.04831(10) 0.63597(11) 1.85384(7) 0.0296(2) Uani 1 1 d . . . . .
O2 O 0.20840(12) -0.10821(11) 1.65596(9) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.20880(12) 0.34416(11) 1.60552(8) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.0951(2) 0.76960(18) 1.87391(14) 0.0431(5) Uani 1 1 d . . . . .
H1A H 0.0517 0.8046 1.9140 0.065 Uiso 1 1 calc R U . . .
H1B H 0.0803 0.7891 1.8156 0.065 Uiso 1 1 calc R U . . .
H1C H 0.1854 0.8073 1.9060 0.065 Uiso 1 1 calc R U . . .
C2 C 0.09178(13) 0.57038(14) 1.79197(9) 0.0211(3) Uani 1 1 d . . . . .
C3 C 0.18989(13) 0.62740(14) 1.75852(10) 0.0219(3) Uani 1 1 d . . . . .
H3 H 0.2304 0.7172 1.7771 0.026 Uiso 1 1 calc R U . . .
C4 C 0.22817(13) 0.55151(13) 1.69747(9) 0.0201(3) Uani 1 1 d . . . . .
H4 H 0.2962 0.5905 1.6756 0.024 Uiso 1 1 calc R U . . .
C5 C 0.16918(13) 0.42045(13) 1.66799(9) 0.0174(3) Uani 1 1 d . . . . .
C6 C 0.06949(13) 0.36448(14) 1.70132(9) 0.0207(3) Uani 1 1 d . . . . .
H6 H 0.0272 0.2748 1.6814 0.025 Uiso 1 1 calc R U . . .
C7 C 0.03239(13) 0.43930(14) 1.76321(10) 0.0218(3) Uani 1 1 d . . . . .
H7 H -0.0345 0.4004 1.7862 0.026 Uiso 1 1 calc R U . . .
C8 C 0.21079(13) 0.22897(13) 1.61753(9) 0.0188(3) Uani 1 1 d . . . . .
C9 C 0.16399(15) 0.12010(14) 1.54127(10) 0.0244(3) Uani 1 1 d . . . . .
H9 H 0.1312 0.1230 1.4811 0.029 Uiso 1 1 calc R U . . .
C10 C 0.16405(15) 0.00603(14) 1.55094(11) 0.0273(3) Uani 1 1 d . . . . .
H10 H 0.1334 -0.0674 1.4976 0.033 Uiso 1 1 calc R U . . .
C11 C 0.20894(14) 0.00051(14) 1.63862(11) 0.0256(3) Uani 1 1 d . . . . .
C12 C 0.25714(15) 0.11000(15) 1.71562(11) 0.0270(3) Uani 1 1 d . . . . .
H12 H 0.2888 0.1068 1.7759 0.032 Uiso 1 1 calc R U . . .
C13 C 0.25927(14) 0.22335(14) 1.70518(10) 0.0232(3) Uani 1 1 d . . . . .
H13 H 0.2940 0.2978 1.7581 0.028 Uiso 1 1 calc R U . . .
C14 C 0.1487(2) -0.22236(17) 1.57764(15) 0.0494(5) Uani 1 1 d . . . . .
H14A H 0.1475 -0.2947 1.5984 0.074 Uiso 1 1 calc R U . . .
H14B H 0.1954 -0.2164 1.5316 0.074 Uiso 1 1 calc R U . . .
H14C H 0.0624 -0.2341 1.5493 0.074 Uiso 1 1 calc R U . . .
C15 C 0.24361(13) 0.37943(13) 1.53000(9) 0.0175(3) Uani 1 1 d . . . . .
C16 C 0.33761(13) 0.35132(13) 1.49976(9) 0.0186(3) Uani 1 1 d . . . . .
H16 H 0.3814 0.3126 1.5323 0.022 Uiso 1 1 calc R U . . .
C17 C 0.36805(13) 0.37918(13) 1.42281(9) 0.0181(3) Uani 1 1 d . . . . .
H17 H 0.4316 0.3580 1.4028 0.022 Uiso 1 1 calc R U . . .
C18 C 0.30726(12) 0.43780(13) 1.37411(9) 0.0164(3) Uani 1 1 d . . . . .
C19 C 0.21580(13) 0.46998(13) 1.40676(9) 0.0199(3) Uani 1 1 d . . . . .
H19 H 0.1750 0.5125 1.3761 0.024 Uiso 1 1 calc R U . . .
C20 C 0.18394(13) 0.44079(14) 1.48300(10) 0.0206(3) Uani 1 1 d . . . . .
H20 H 0.1210 0.4627 1.5035 0.025 Uiso 1 1 calc R U . . .
C21 C 0.33523(12) 0.46226(12) 1.29013(9) 0.0154(3) Uani 1 1 d . . . . .
C22 C 0.26321(12) 0.48419(12) 1.22036(9) 0.0159(3) Uani 1 1 d . . . . .
H22 H 0.1852 0.4901 1.2208 0.019 Uiso 1 1 calc R U . . .
C23 C 0.31867(12) 0.49691(12) 1.14796(9) 0.0146(3) Uani 1 1 d . . . . .
C24 C 0.43115(12) 0.48464(12) 1.16258(9) 0.0149(3) Uani 1 1 d . . . . .
C25 C 0.48084(12) 0.49150(12) 1.08393(8) 0.0140(2) Uani 1 1 d . . . . .
C26 C 0.58907(12) 0.48197(12) 1.06597(9) 0.0150(3) Uani 1 1 d . . . . .
H26 H 0.6479 0.4700 1.1101 0.018 Uiso 1 1 calc R U . . .
C27 C 0.60768(12) 0.49064(12) 0.98134(9) 0.0141(2) Uani 1 1 d . . . . .
C28 C 0.71842(12) 0.48516(12) 0.94568(8) 0.0147(3) Uani 1 1 d . . . . .
C29 C 0.84352(12) 0.59240(13) 1.01036(9) 0.0176(3) Uani 1 1 d . . . . .
H29A H 0.8616 0.5773 1.0709 0.021 Uiso 1 1 calc R U . . .
H29B H 0.9113 0.5873 0.9827 0.021 Uiso 1 1 calc R U . . .
C30 C 0.84857(13) 0.72667(13) 1.02897(10) 0.0221(3) Uani 1 1 d . . . . .
H30A H 0.8410 0.7470 0.9701 0.026 Uiso 1 1 calc R U . . .
H30B H 0.7766 0.7312 1.0512 0.026 Uiso 1 1 calc R U . . .
C31 C 0.97057(14) 0.82434(14) 1.10143(10) 0.0260(3) Uani 1 1 d . . . . .
H31A H 0.9777 0.8030 1.1599 0.031 Uiso 1 1 calc R U . . .
H31B H 1.0421 0.8187 1.0789 0.031 Uiso 1 1 calc R U . . .
C32 C 0.98067(17) 0.95952(15) 1.12267(13) 0.0362(4) Uani 1 1 d . . . . .
H32A H 0.9127 0.9666 1.1494 0.043 Uiso 1 1 calc R U . . .
H32B H 0.9676 0.9790 1.0636 0.043 Uiso 1 1 calc R U . . .
C33 C 1.10676(18) 1.05806(17) 1.19037(14) 0.0441(5) Uani 1 1 d . . . . .
H33A H 1.1757 1.0361 1.1748 0.053 Uiso 0.37(2) 1 calc R U P A 1
H33B H 1.1196 1.1426 1.1844 0.053 Uiso 0.37(2) 1 calc R U P A 1
H33C H 1.1736 1.0580 1.1603 0.053 Uiso 0.63(2) 1 calc R U P A 2
H33D H 1.1045 1.1430 1.2023 0.053 Uiso 0.63(2) 1 calc R U P A 2
C35 C 0.72918(13) 0.35640(13) 0.93583(9) 0.0183(3) Uani 1 1 d . . . . .
H35A H 0.7971 0.3550 0.9073 0.022 Uiso 1 1 calc R U . . .
H35B H 0.7546 0.3508 0.9990 0.022 Uiso 1 1 calc R U . . .
C36 C 0.61017(14) 0.23934(14) 0.87810(11) 0.0244(3) Uani 1 1 d . . . . .
H36A H 0.5846 0.2429 0.8143 0.029 Uiso 1 1 calc R U . . .
H36B H 0.5416 0.2393 0.9062 0.029 Uiso 1 1 calc R U . . .
C37 C 0.62923(15) 0.11715(14) 0.87274(12) 0.0306(3) Uani 1 1 d . . . . .
H37A H 0.6967 0.1170 0.8434 0.037 Uiso 1 1 calc R U . . .
H37B H 0.6577 0.1157 0.9368 0.037 Uiso 1 1 calc R U . . .
C38 C 0.51185(17) -0.00239(16) 0.81800(15) 0.0437(5) Uani 1 1 d . . . . .
H38A H 0.4843 -0.0017 0.7536 0.052 Uiso 1 1 calc R U . . .
H38B H 0.4440 -0.0015 0.8467 0.052 Uiso 1 1 calc R U . . .
C39 C 0.53053(19) -0.12492(17) 0.81415(17) 0.0515(6) Uani 1 1 d . . . . .
H39A H 0.4578 -0.1969 0.7663 0.062 Uiso 0.67(2) 1 calc R U P B 1
H39B H 0.6065 -0.1200 0.7945 0.062 Uiso 0.67(2) 1 calc R U P B 1
H39C H 0.5881 -0.1328 0.7764 0.062 Uiso 0.33(2) 1 calc R U P B 2
H39D H 0.4488 -0.1980 0.7826 0.062 Uiso 0.33(2) 1 calc R U P B 2
C0AA C 1.1095(19) 1.0623(17) 1.2872(13) 0.068(2) Uani 0.37(2) 1 d . . P A 1
H0AA H 1.0409 1.0836 1.3023 0.102 Uiso 0.37(2) 1 calc R U P A 1
H0AB H 1.1900 1.1267 1.3300 0.102 Uiso 0.37(2) 1 calc R U P A 1
H0AC H 1.0994 0.9793 1.2934 0.102 Uiso 0.37(2) 1 calc R U P A 1
C0AB C 1.1410(12) 1.0362(10) 1.2834(7) 0.068(2) Uani 0.63(2) 1 d . . P A 2
H0AD H 1.0712 1.0262 1.3105 0.102 Uiso 0.63(2) 1 calc R U P A 2
H0AE H 1.2162 1.1090 1.3260 0.102 Uiso 0.63(2) 1 calc R U P A 2
H0AF H 1.1578 0.9593 1.2735 0.102 Uiso 0.63(2) 1 calc R U P A 2
C1AA C 0.5437(12) -0.1495(8) 0.9005(8) 0.0655(19) Uani 0.67(2) 1 d . . P B 1
H1AA H 0.6194 -0.0821 0.9471 0.098 Uiso 0.67(2) 1 calc R U P B 1
H1AB H 0.5506 -0.2312 0.8923 0.098 Uiso 0.67(2) 1 calc R U P B 1
H1AC H 0.4700 -0.1520 0.9215 0.098 Uiso 0.67(2) 1 calc R U P B 1
C1AB C 0.590(2) -0.1310(16) 0.9212(14) 0.0655(19) Uani 0.33(2) 1 d . . P B 2
H1AD H 0.6774 -0.0687 0.9482 0.098 Uiso 0.33(2) 1 calc R U P B 2
H1AE H 0.5875 -0.2161 0.9154 0.098 Uiso 0.33(2) 1 calc R U P B 2
H1AF H 0.5402 -0.1116 0.9618 0.098 Uiso 0.33(2) 1 calc R U P B 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
Cl1 C41 1.750(2) . ?
Cl2 C41 1.751(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
S1 C24 1.7151(13) . ?
S1 C21 1.7498(13) . ?
O1 C2 1.3738(16) . ?
O1 C1 1.421(2) . ?
O2 C11 1.3745(18) . ?
O2 C14 1.432(2) . ?
N1 C15 1.4146(16) . ?
N1 C5 1.4190(17) . ?
N1 C8 1.4273(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.386(2) . ?
C2 C3 1.390(2) . ?
C3 C4 1.3927(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3996(19) . ?
C6 C7 1.384(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C8 C13 1.3932(19) . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.3929(19) . ?
C15 C20 1.3987(19) . ?
C16 C17 1.3850(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3947(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.4021(18) . ?
C18 C21 1.4668(17) . ?
C19 C20 1.3858(18) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.3746(18) . ?
C22 C23 1.4123(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.3698(18) . ?
C23 C28 1.5159(17) 2_667 ?
C24 C25 1.4537(17) . ?
C25 C26 1.3955(18) . ?
C25 C27 1.4176(17) 2_667 ?
C26 C27 1.3874(17) . ?
C26 H26 0.9500 . ?
C27 C25 1.4175(17) 2_667 ?
C27 C28 1.5294(17) . ?
C28 C23 1.5158(17) 2_667 ?
C28 C29 1.5408(18) . ?
C28 C35 1.5478(18) . ?
C29 C30 1.5265(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.525(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.515(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.529(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C0AA 1.48(2) . ?
C33 C0AB 1.524(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 H33C 0.9900 . ?
C33 H33D 0.9900 . ?
C35 C36 1.524(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.525(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.520(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.530(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C1AA 1.422(11) . ?
C39 C1AB 1.70(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AB H0AD 0.9800 . ?
C0AB H0AE 0.9800 . ?
C0AB H0AF 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AB H1AD 0.9800 . ?
C1AB H1AE 0.9800 . ?
C1AB H1AF 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
Cl1 C41 Cl2 111.90(13) . . ?
Cl1 C41 H41A 109.2 . . ?
Cl2 C41 H41A 109.2 . . ?
Cl1 C41 H41B 109.2 . . ?
Cl2 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C24 S1 C21 91.21(6) . . ?
C2 O1 C1 117.05(13) . . ?
C11 O2 C14 116.04(13) . . ?
C15 N1 C5 120.73(11) . . ?
C15 N1 C8 119.48(11) . . ?
C5 N1 C8 119.77(11) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 116.16(13) . . ?
O1 C2 C3 124.12(14) . . ?
C7 C2 C3 119.72(13) . . ?
C2 C3 C4 119.29(14) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 121.46(13) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.58(12) . . ?
C4 C5 N1 120.93(12) . . ?
C6 C5 N1 120.50(13) . . ?
C7 C6 C5 120.24(14) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 120.70(13) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 C13 118.72(13) . . ?
C9 C8 N1 119.96(12) . . ?
C13 C8 N1 121.32(13) . . ?
C8 C9 C10 121.24(14) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 119.60(14) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
O2 C11 C10 124.08(14) . . ?
O2 C11 C12 116.47(14) . . ?
C10 C11 C12 119.44(14) . . ?
C13 C12 C11 120.58(14) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.37(14) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.44(12) . . ?
C16 C15 N1 120.16(12) . . ?
C20 C15 N1 121.40(12) . . ?
C17 C16 C15 120.79(12) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 121.27(12) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 117.74(12) . . ?
C17 C18 C21 121.41(12) . . ?
C19 C18 C21 120.83(12) . . ?
C20 C19 C18 121.14(13) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 120.56(12) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C22 C21 C18 128.57(12) . . ?
C22 C21 S1 111.31(9) . . ?
C18 C21 S1 120.07(10) . . ?
C21 C22 C23 112.12(12) . . ?
C21 C22 H22 123.9 . . ?
C23 C22 H22 123.9 . . ?
C24 C23 C22 113.49(11) . . ?
C24 C23 C28 110.78(11) . 2_667 ?
C22 C23 C28 135.65(12) . 2_667 ?
C23 C24 C25 111.32(11) . . ?
C23 C24 S1 111.86(9) . . ?
C25 C24 S1 136.76(10) . . ?
C26 C25 C27 121.76(11) . 2_667 ?
C26 C25 C24 132.35(12) . . ?
C27 C25 C24 105.88(11) 2_667 . ?
C27 C26 C25 117.61(11) . . ?
C27 C26 H26 121.2 . . ?
C25 C26 H26 121.2 . . ?
C26 C27 C25 120.63(12) . 2_667 ?
C26 C27 C28 127.84(11) . . ?
C25 C27 C28 111.52(11) 2_667 . ?
C23 C28 C27 100.50(10) 2_667 . ?
C23 C28 C29 111.89(11) 2_667 . ?
C27 C28 C29 111.53(10) . . ?
C23 C28 C35 112.20(10) 2_667 . ?
C27 C28 C35 111.78(11) . . ?
C29 C28 C35 108.82(11) . . ?
C30 C29 C28 115.76(11) . . ?
C30 C29 H29A 108.3 . . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
C28 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C29 111.67(12) . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 107.9 . . ?
C32 C31 C30 113.95(13) . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 C33 113.79(15) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C0AA C33 C32 110.2(8) . . ?
C0AB C33 C32 114.3(4) . . ?
C0AA C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
C0AA C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C0AB C33 H33C 108.7 . . ?
C32 C33 H33C 108.7 . . ?
C0AB C33 H33D 108.7 . . ?
C32 C33 H33D 108.7 . . ?
H33C C33 H33D 107.6 . . ?
C36 C35 C28 115.51(11) . . ?
C36 C35 H35A 108.4 . . ?
C28 C35 H35A 108.4 . . ?
C36 C35 H35B 108.4 . . ?
C28 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C37 111.85(12) . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36B 109.2 . . ?
C37 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C38 C37 C36 113.74(14) . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 113.67(16) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C1AA C39 C38 113.7(4) . . ?
C38 C39 C1AB 113.1(7) . . ?
C1AA C39 H39A 108.9 . . ?
C38 C39 H39A 108.8 . . ?
C1AA C39 H39B 108.8 . . ?
C38 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C38 C39 H39C 109.0 . . ?
C1AB C39 H39C 109.0 . . ?
C38 C39 H39D 109.0 . . ?
C1AB C39 H39D 109.0 . . ?
H39C C39 H39D 107.8 . . ?
C33 C0AA H0AA 109.5 . . ?
C33 C0AA H0AB 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
C33 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C33 C0AB H0AD 109.5 . . ?
C33 C0AB H0AE 109.5 . . ?
H0AD C0AB H0AE 109.5 . . ?
C33 C0AB H0AF 109.5 . . ?
H0AD C0AB H0AF 109.5 . . ?
H0AE C0AB H0AF 109.5 . . ?
C39 C1AA H1AA 109.5 . . ?
C39 C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
C39 C1AA H1AC 109.4 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C39 C1AB H1AD 109.5 . . ?
C39 C1AB H1AE 109.4 . . ?
H1AD C1AB H1AE 109.5 . . ?
C39 C1AB H1AF 109.5 . . ?
H1AD C1AB H1AF 109.5 . . ?
H1AE C1AB H1AF 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
C1 O1 C2 C7 -171.21(14) . . . . ?
C1 O1 C2 C3 9.3(2) . . . . ?
O1 C2 C3 C4 178.58(13) . . . . ?
C7 C2 C3 C4 -0.9(2) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C3 C4 C5 N1 179.80(13) . . . . ?
C15 N1 C5 C4 -40.02(19) . . . . ?
C8 N1 C5 C4 141.48(14) . . . . ?
C15 N1 C5 C6 140.13(14) . . . . ?
C8 N1 C5 C6 -38.37(19) . . . . ?
C4 C5 C6 C7 -0.7(2) . . . . ?
N1 C5 C6 C7 179.11(13) . . . . ?
C5 C6 C7 C2 1.0(2) . . . . ?
O1 C2 C7 C6 -179.70(13) . . . . ?
C3 C2 C7 C6 -0.2(2) . . . . ?
C15 N1 C8 C9 -43.16(19) . . . . ?
C5 N1 C8 C9 135.36(14) . . . . ?
C15 N1 C8 C13 136.85(14) . . . . ?
C5 N1 C8 C13 -44.63(19) . . . . ?
C13 C8 C9 C10 0.4(2) . . . . ?
N1 C8 C9 C10 -179.63(14) . . . . ?
C8 C9 C10 C11 1.6(2) . . . . ?
C14 O2 C11 C10 -4.6(2) . . . . ?
C14 O2 C11 C12 174.72(16) . . . . ?
C9 C10 C11 O2 177.30(15) . . . . ?
C9 C10 C11 C12 -2.0(2) . . . . ?
O2 C11 C12 C13 -178.75(14) . . . . ?
C10 C11 C12 C13 0.6(2) . . . . ?
C11 C12 C13 C8 1.3(2) . . . . ?
C9 C8 C13 C12 -1.8(2) . . . . ?
N1 C8 C13 C12 178.21(13) . . . . ?
C5 N1 C15 C16 146.67(13) . . . . ?
C8 N1 C15 C16 -34.83(19) . . . . ?
C5 N1 C15 C20 -34.5(2) . . . . ?
C8 N1 C15 C20 144.05(14) . . . . ?
C20 C15 C16 C17 -2.4(2) . . . . ?
N1 C15 C16 C17 176.53(13) . . . . ?
C15 C16 C17 C18 1.0(2) . . . . ?
C16 C17 C18 C19 1.2(2) . . . . ?
C16 C17 C18 C21 -177.21(13) . . . . ?
C17 C18 C19 C20 -2.1(2) . . . . ?
C21 C18 C19 C20 176.38(13) . . . . ?
C18 C19 C20 C15 0.7(2) . . . . ?
C16 C15 C20 C19 1.5(2) . . . . ?
N1 C15 C20 C19 -177.35(13) . . . . ?
C17 C18 C21 C22 159.62(14) . . . . ?
C19 C18 C21 C22 -18.8(2) . . . . ?
C17 C18 C21 S1 -17.57(18) . . . . ?
C19 C18 C21 S1 164.04(11) . . . . ?
C24 S1 C21 C22 -0.97(11) . . . . ?
C24 S1 C21 C18 176.67(11) . . . . ?
C18 C21 C22 C23 -176.70(13) . . . . ?
S1 C21 C22 C23 0.69(15) . . . . ?
C21 C22 C23 C24 0.07(17) . . . . ?
C21 C22 C23 C28 176.42(14) . . . 2_667 ?
C22 C23 C24 C25 176.85(11) . . . . ?
C28 C23 C24 C25 -0.42(15) 2_667 . . . ?
C22 C23 C24 S1 -0.82(15) . . . . ?
C28 C23 C24 S1 -178.09(9) 2_667 . . . ?
C21 S1 C24 C23 1.01(11) . . . . ?
C21 S1 C24 C25 -175.81(15) . . . . ?
C23 C24 C25 C26 -178.73(14) . . . . ?
S1 C24 C25 C26 -1.9(2) . . . . ?
C23 C24 C25 C27 0.19(15) . . . 2_667 ?
S1 C24 C25 C27 177.03(12) . . . 2_667 ?
C27 C25 C26 C27 0.0(2) 2_667 . . . ?
C24 C25 C26 C27 178.79(13) . . . . ?
C25 C26 C27 C25 0.0(2) . . . 2_667 ?
C25 C26 C27 C28 179.04(12) . . . . ?
C26 C27 C28 C23 -178.78(13) . . . 2_667 ?
C25 C27 C28 C23 0.34(14) 2_667 . . 2_667 ?
C26 C27 C28 C29 -60.05(17) . . . . ?
C25 C27 C28 C29 119.07(12) 2_667 . . . ?
C26 C27 C28 C35 62.02(17) . . . . ?
C25 C27 C28 C35 -118.85(12) 2_667 . . . ?
C23 C28 C29 C30 56.35(15) 2_667 . . . ?
C27 C28 C29 C30 -55.34(15) . . . . ?
C35 C28 C29 C30 -179.11(11) . . . . ?
C28 C29 C30 C31 173.97(11) . . . . ?
C29 C30 C31 C32 180.00(13) . . . . ?
C30 C31 C32 C33 -176.06(15) . . . . ?
C31 C32 C33 C0AA -79.2(8) . . . . ?
C31 C32 C33 C0AB -56.3(6) . . . . ?
C23 C28 C35 C36 -58.94(15) 2_667 . . . ?
C27 C28 C35 C36 53.08(15) . . . . ?
C29 C28 C35 C36 176.70(11) . . . . ?
C28 C35 C36 C37 -179.62(12) . . . . ?
C35 C36 C37 C38 178.41(15) . . . . ?
C36 C37 C38 C39 -178.98(16) . . . . ?
C37 C38 C39 C1AA 71.4(6) . . . . ?
C37 C38 C39 C1AB 53.5(8) . . . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.050



