# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1046181'
#Added by publCIF



_audit_update_record             
;
2016-01-10 deposited with the CCDC.
2016-03-18 downloaded from the CCDC.
;


_computing_cell_refinement       'Bruker Smart'
#Added by publCIF




_computing_data_collection       'Bruker Smart'
#Added by publCIF




_computing_data_reduction        'Bruker SAINT'
_audit_creation_date             2015-01-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_formula_moiety         '0.11(C25 H48 N2 O5 S Si)'
_chemical_formula_sum            'C2.632 H5.053 N0.211 O0.526 S0.105 Si0.105'
_chemical_formula_weight         54.40
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           ' P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z

_symmetry_Int_Tables_number      4
_cell_length_a                   12.5809(3)
_cell_length_b                   8.9728(2)
_cell_length_c                   13.3190(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.554
_cell_angle_gamma                90
_cell_volume                     1500.64(6)
_cell_formula_units_Z            19
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9510
_cell_measurement_theta_min      6.13
_cell_measurement_theta_max      54.95
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.1437
_exptl_crystal_F_000             564.6505
_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_diffrn_ambient_temperature      153(2)
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14824
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9951
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.992
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                3873
_reflns_number_total             6842
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.9495
_refine_diff_density_min         -1.3965
_refine_diff_density_rms         0.1509
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.03(17)
_refine_ls_d_res_high            0.7702
_refine_ls_d_res_low             6.6467
_refine_ls_goodness_of_fit_ref   0.9634
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      0.9634
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+7.8119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.2001
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11), C17(H17), C18(H18), C19(H19), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24a,H24b), C29(H29a,H29b)
2.c Aromatic/amide H refined with riding coordinates:
 N8(H8), C10(H10), C14(H14)
2.d Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C23(H23a,H23b,
 H23c), C25(H25a,H25b,H25c), C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,
 H30b,H30c), C31(H31a,H31b,H31c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c),
 C1(H1a,H1b,H1c)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
S1 S -0.24727(11) -0.51745(17) -0.38158(11) 0.0348(3) Uani 1.000000 .
Si2 Si -0.23532(13) -0.23142(19) -0.88481(12) 0.0377(4) Uani 1.000000 .
O3 O -0.3579(3) -0.7017(4) -0.6527(3) 0.0375(10) Uani 1.000000 .
O4 O -0.1955(3) -0.2930(4) -0.7718(3) 0.0350(9) Uani 1.000000 .
O5 O -0.2962(3) -0.9244(4) -0.5908(4) 0.0465(12) Uani 1.000000 .
O6 O -0.2333(3) -0.3760(4) -0.3238(3) 0.0397(10) Uani 1.000000 .
O7 O -0.0713(3) -0.9365(5) -0.5801(3) 0.0413(10) Uani 1.000000 .
N8 N -0.1623(3) -0.5262(6) -0.4707(3) 0.0316(10) Uani 1.000000 .
H8 H -0.0986(3) -0.5599(6) -0.4599(3) 0.0380(12) Uiso 1.000000 R
N9 N -0.1826(3) -0.7337(5) -0.6277(4) 0.0300(10) Uani 1.000000 .
C10 C -0.0483(4) -0.5710(6) -0.6622(4) 0.0331(13) Uani 1.000000 .
H10 H -0.0116(4) -0.4872(6) -0.6824(4) 0.0397(15) Uiso 1.000000 R
C11 C -0.1658(4) -0.5768(6) -0.6524(4) 0.0316(12) Uani 1.000000 .
H11 H -0.2032(4) -0.5530(6) -0.7172(4) 0.0380(15) Uiso 1.000000 R
C12 C -0.1949(5) -0.6665(8) -0.2972(5) 0.0418(16) Uani 1.000000 .
C13 C -0.2825(4) -0.8004(7) -0.6208(5) 0.0369(13) Uani 1.000000 .
C14 C -0.0023(4) -0.7026(7) -0.6381(4) 0.0362(13) Uani 1.000000 .
H14 H 0.0700(4) -0.7240(7) -0.6386(4) 0.0434(16) Uiso 1.000000 R
C15 C -0.5279(5) -0.6032(8) -0.6891(6) 0.057(2) Uani 1.000000 .
H15a H -0.509(3) -0.5217(15) -0.645(2) 0.085(3) Uiso 1.000000 GR
H15b H -0.506(3) -0.581(3) -0.7553(17) 0.085(3) Uiso 1.000000 GR
H15c H -0.6036(5) -0.618(2) -0.692(4) 0.085(3) Uiso 1.000000 GR
C16 C -0.0855(4) -0.8066(6) -0.6111(4) 0.0329(13) Uani 1.000000 .
C17 C -0.2589(5) -0.0245(8) -0.8792(5) 0.0396(13) Uani 1.000000 .
H17 H -0.3064(5) -0.0093(8) -0.8246(5) 0.0475(16) Uiso 1.000000 R
C18 C -0.1208(5) -0.2786(8) -0.9639(5) 0.0482(17) Uani 1.000000 .
H18 H -0.0635(5) -0.2090(8) -0.9435(5) 0.058(2) Uiso 1.000000 R
C19 C -0.2031(4) -0.4718(6) -0.5708(4) 0.0297(12) Uani 1.000000 .
H19 H -0.2809(4) -0.4795(6) -0.5726(4) 0.0357(15) Uiso 1.000000 R
C20 C -0.4723(4) -0.7441(7) -0.6503(5) 0.0420(15) Uani 1.000000 .
C21 C -0.4574(5) -0.2764(9) -0.8677(6) 0.062(2) Uani 1.000000 .
H21a H -0.442(2) -0.303(6) -0.7985(10) 0.093(3) Uiso 1.000000 GR
H21b H -0.467(3) -0.1704(12) -0.873(3) 0.093(3) Uiso 1.000000 GR
H21c H -0.5213(11) -0.326(5) -0.893(3) 0.093(3) Uiso 1.000000 GR
C22 C -0.2702(6) -0.6622(9) -0.2107(6) 0.059(2) Uani 1.000000 .
H22a H -0.266(3) -0.566(2) -0.179(3) 0.089(3) Uiso 1.000000 GR
H22b H -0.3418(9) -0.681(6) -0.2367(9) 0.089(3) Uiso 1.000000 GR
H22c H -0.249(3) -0.737(4) -0.162(2) 0.089(3) Uiso 1.000000 GR
C23 C -0.0755(7) -0.4351(9) -0.9440(6) 0.073(3) Uani 1.000000 .
H23a H -0.063(5) -0.450(3) -0.8728(7) 0.109(4) Uiso 1.000000 GR
H23b H -0.125(2) -0.5081(9) -0.971(4) 0.109(4) Uiso 1.000000 GR
H23c H -0.009(3) -0.445(2) -0.976(4) 0.109(4) Uiso 1.000000 GR
C24 C -0.2335(5) -0.2371(7) -0.6797(4) 0.0415(15) Uani 1.000000 .
H24a H -0.2233(5) -0.1300(7) -0.6770(4) 0.0498(18) Uiso 1.000000 R
H24b H -0.3092(5) -0.2566(7) -0.6787(4) 0.0498(18) Uiso 1.000000 R
C25 C -0.3165(8) 0.0426(9) -0.9730(7) 0.078(3) Uani 1.000000 .
H25a H -0.270(2) 0.042(7) -1.0274(15) 0.117(4) Uiso 1.000000 GR
H25b H -0.379(3) -0.015(5) -0.991(3) 0.117(4) Uiso 1.000000 GR
H25c H -0.337(5) 0.143(3) -0.9592(17) 0.117(4) Uiso 1.000000 GR
C26 C -0.3638(5) -0.3245(7) -0.9298(5) 0.0488(17) Uani 1.000000 .
H26 H -0.3804(5) -0.2928(7) -0.9994(5) 0.059(2) Uiso 1.000000 R
C27 C -0.3558(6) -0.4971(8) -0.9296(6) 0.066(2) Uani 1.000000 .
H27a H -0.302(3) -0.5278(9) -0.974(3) 0.099(3) Uiso 1.000000 GR
H27b H -0.337(4) -0.5313(9) -0.8625(10) 0.099(3) Uiso 1.000000 GR
H27c H -0.4232(14) -0.5389(8) -0.953(4) 0.099(3) Uiso 1.000000 GR
C28 C -0.0820(5) -0.6316(8) -0.2593(5) 0.0505(18) Uani 1.000000 .
H28a H -0.0365(9) -0.634(6) -0.3146(8) 0.076(3) Uiso 1.000000 GR
H28b H -0.0795(9) -0.534(2) -0.229(3) 0.076(3) Uiso 1.000000 GR
H28c H -0.0582(15) -0.705(3) -0.210(3) 0.076(3) Uiso 1.000000 GR
C29 C -0.1768(5) -0.3073(6) -0.5882(4) 0.0369(14) Uani 1.000000 .
H29a H -0.1944(5) -0.2511(6) -0.5292(4) 0.0443(16) Uiso 1.000000 R
H29b H -0.1007(5) -0.2983(6) -0.5943(4) 0.0443(16) Uiso 1.000000 R
C30 C -0.2044(6) -0.8127(8) -0.3524(5) 0.0539(19) Uani 1.000000 .
H30a H -0.2756(12) -0.824(3) -0.382(3) 0.081(3) Uiso 1.000000 GR
H30b H -0.155(3) -0.815(2) -0.404(2) 0.081(3) Uiso 1.000000 GR
H30c H -0.189(4) -0.8929(8) -0.3062(9) 0.081(3) Uiso 1.000000 GR
C31 C -0.4957(5) -0.8724(8) -0.7223(6) 0.056(2) Uani 1.000000 .
H31a H -0.471(4) -0.848(2) -0.7868(12) 0.084(3) Uiso 1.000000 GR
H31b H -0.460(3) -0.9606(15) -0.697(2) 0.084(3) Uiso 1.000000 GR
H31c H -0.5712(6) -0.890(4) -0.729(3) 0.084(3) Uiso 1.000000 GR
C32 C -0.1590(6) 0.0664(8) -0.8507(6) 0.0560(19) Uani 1.000000 .
H32a H -0.126(2) 0.029(4) -0.789(2) 0.084(3) Uiso 1.000000 GR
H32b H -0.1099(19) 0.058(5) -0.903(2) 0.084(3) Uiso 1.000000 GR
H32c H -0.1781(8) 0.1691(13) -0.843(4) 0.084(3) Uiso 1.000000 GR
C33 C -0.4994(5) -0.7769(8) -0.5432(5) 0.0544(19) Uani 1.000000 .
H33a H -0.465(4) -0.868(3) -0.5209(15) 0.082(3) Uiso 1.000000 GR
H33b H -0.475(4) -0.696(3) -0.5002(9) 0.082(3) Uiso 1.000000 GR
H33c H -0.5751(6) -0.787(6) -0.5406(9) 0.082(3) Uiso 1.000000 GR
C1 C -0.1456(7) -0.2529(10) -1.0777(5) 0.073(3) Uani 1.000000 .
H1a H -0.202(4) -0.319(5) -1.1016(11) 0.110(4) Uiso 1.000000 GR
H1b H -0.168(5) -0.152(2) -1.0889(7) 0.110(4) Uiso 1.000000 GR
H1c H -0.0829(16) -0.272(7) -1.1132(7) 0.110(4) Uiso 1.000000 GR


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 O6 1.489(4) . ?
S1 N8 1.648(4) . ?
S1 C12 1.842(7) . ?
Si2 O4 1.652(4) . ?
Si2 C17 1.882(7) . ?
Si2 C18 1.885(7) . ?
Si2 C26 1.884(7) . ?
O3 C13 1.347(7) . ?
O3 C20 1.491(6) . ?
O4 C24 1.434(6) . ?
O5 C13 1.198(7) . ?
O7 C16 1.246(7) . ?
N8 H8 0.8600 . ?
N8 C19 1.481(7) . ?
N9 C11 1.464(7) . ?
N9 C13 1.400(7) . ?
N9 C16 1.391(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.493(8) . ?
C10 C14 1.346(8) . ?
C11 H11 0.9800 . ?
C11 C19 1.533(8) . ?
C12 C22 1.537(9) . ?
C12 C28 1.511(8) . ?
C12 C30 1.505(9) . ?
C14 H14 0.9300 . ?
C14 C16 1.464(8) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C15 C20 1.519(9) . ?
C17 H17 0.9800 . ?
C17 C25 1.529(9) . ?
C17 C32 1.526(9) . ?
C18 H18 0.9800 . ?
C18 C23 1.533(10) . ?
C18 C1 1.546(9) . ?
C19 H19 0.9800 . ?
C19 C29 1.533(8) . ?
C20 C31 1.516(9) . ?
C20 C33 1.515(9) . ?
C21 H21a 0.9600 . ?
C21 H21b 0.9600 . ?
C21 H21c 0.9600 . ?
C21 C26 1.542(10) . ?
C22 H22a 0.9600 . ?
C22 H22b 0.9600 . ?
C22 H22c 0.9600 . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C29 1.511(8) . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.552(10) . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?
C29 H29a 0.9700 . ?
C29 H29b 0.9700 . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C31 H31a 0.9600 . ?
C31 H31b 0.9600 . ?
C31 H31c 0.9600 . ?
C32 H32a 0.9600 . ?
C32 H32b 0.9600 . ?
C32 H32c 0.9600 . ?
C33 H33a 0.9600 . ?
C33 H33b 0.9600 . ?
C33 H33c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?

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
N8 S1 O6 110.6(3) . . ?
C12 S1 O6 106.1(3) . . ?
C12 S1 N8 100.5(3) . . ?
C17 Si2 O4 109.5(2) . . ?
C18 Si2 O4 103.6(3) . . ?
C18 Si2 C17 111.8(3) . . ?
C26 Si2 O4 110.3(3) . . ?
C26 Si2 C17 108.4(3) . . ?
C26 Si2 C18 113.2(3) . . ?
C20 O3 C13 119.2(5) . . ?
C24 O4 Si2 124.3(4) . . ?
H8 N8 S1 122.32(16) . . ?
C19 N8 S1 115.4(3) . . ?
C19 N8 H8 122.3(3) . . ?
C13 N9 C11 124.7(4) . . ?
C16 N9 C11 110.5(4) . . ?
C16 N9 C13 124.8(5) . . ?
C11 C10 H10 124.4(3) . . ?
C14 C10 H10 124.4(3) . . ?
C14 C10 C11 111.2(5) . . ?
C10 C11 N9 102.2(4) . . ?
H11 C11 N9 109.8(3) . . ?
H11 C11 C10 109.8(3) . . ?
C19 C11 N9 112.1(5) . . ?
C19 C11 C10 112.9(5) . . ?
C19 C11 H11 109.8(3) . . ?
C22 C12 S1 103.0(5) . . ?
C28 C12 S1 110.3(5) . . ?
C28 C12 C22 110.8(6) . . ?
C30 C12 S1 108.7(4) . . ?
C30 C12 C22 110.8(6) . . ?
C30 C12 C28 112.8(6) . . ?
O5 C13 O3 127.0(5) . . ?
N9 C13 O3 108.4(5) . . ?
N9 C13 O5 124.6(5) . . ?
H14 C14 C10 125.8(3) . . ?
C16 C14 C10 108.3(5) . . ?
C16 C14 H14 125.8(3) . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C20 C15 H15a 109.5 . . ?
C20 C15 H15b 109.5 . . ?
C20 C15 H15c 109.5 . . ?
N9 C16 O7 126.9(5) . . ?
C14 C16 O7 125.9(5) . . ?
C14 C16 N9 107.2(5) . . ?
H17 C17 Si2 105.8(2) . . ?
C25 C17 Si2 115.1(5) . . ?
C25 C17 H17 105.8(5) . . ?
C32 C17 Si2 114.1(5) . . ?
C32 C17 H17 105.8(4) . . ?
C32 C17 C25 109.5(6) . . ?
H18 C18 Si2 106.1(2) . . ?
C23 C18 Si2 113.5(5) . . ?
C23 C18 H18 106.1(4) . . ?
C1 C18 Si2 113.5(5) . . ?
C1 C18 H18 106.1(4) . . ?
C1 C18 C23 110.9(7) . . ?
C11 C19 N8 109.3(4) . . ?
H19 C19 N8 106.8(3) . . ?
H19 C19 C11 106.8(3) . . ?
C29 C19 N8 112.8(5) . . ?
C29 C19 C11 114.0(5) . . ?
C29 C19 H19 106.8(3) . . ?
C15 C20 O3 101.9(5) . . ?
C31 C20 O3 109.2(5) . . ?
C31 C20 C15 110.4(6) . . ?
C33 C20 O3 110.1(5) . . ?
C33 C20 C15 110.9(6) . . ?
C33 C20 C31 113.7(6) . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C26 C21 H21a 109.5 . . ?
C26 C21 H21b 109.5 . . ?
C26 C21 H21c 109.5 . . ?
H22a C22 C12 109.5 . . ?
H22b C22 C12 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C12 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
H23a C23 C18 109.5 . . ?
H23b C23 C18 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C18 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 O4 109.2(3) . . ?
H24b C24 O4 109.2(3) . . ?
H24b C24 H24a 107.9 . . ?
C29 C24 O4 112.2(5) . . ?
C29 C24 H24a 109.2(3) . . ?
C29 C24 H24b 109.2(4) . . ?
H25a C25 C17 109.5 . . ?
H25b C25 C17 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C17 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
C21 C26 Si2 112.0(5) . . ?
H26 C26 Si2 107.5(2) . . ?
H26 C26 C21 107.5(4) . . ?
C27 C26 Si2 112.8(5) . . ?
C27 C26 C21 109.3(7) . . ?
C27 C26 H26 107.5(4) . . ?
H27a C27 C26 109.5 . . ?
H27b C27 C26 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C26 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C12 109.5 . . ?
H28b C28 C12 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C12 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
C24 C29 C19 115.3(5) . . ?
H29a C29 C19 108.4(3) . . ?
H29a C29 C24 108.4(3) . . ?
H29b C29 C19 108.4(3) . . ?
H29b C29 C24 108.4(4) . . ?
H29b C29 H29a 107.5 . . ?
H30a C30 C12 109.5 . . ?
H30b C30 C12 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C12 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H31a C31 C20 109.5 . . ?
H31b C31 C20 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 C20 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 C17 109.5 . . ?
H32b C32 C17 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 C17 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 C20 109.5 . . ?
H33b C33 C20 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 C20 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H1a C1 C18 109.5 . . ?
H1b C1 C18 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 C18 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 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_y0104m
_database_code_depnum_ccdc_archive 'CCDC 1445824'
_audit_update_record             
;
2016-01-10 deposited with the CCDC.
2016-03-18 downloaded from the CCDC.
;
_audit_creation_date             2016-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.09(C20 H27 Cl N2 O4 S), 0.04(H2 O)'
_chemical_formula_sum            'C1.798 H2.517 Cl0.09 N0.18 O0.404 S0.09'
_chemical_formula_weight         39.19
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   11.701(2)
_cell_length_b                   14.628(3)
_cell_length_c                   25.939(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4440.0(13)
_cell_formula_units_Z            89
_cell_measurement_reflns_used    4645
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.34
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_min  0.692929
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.03 (Bruker,200?) was used for absorption correction.
R(int) was 0.2141 before and 0.0525 after correction.
The Ratio of minimum to maximum transmission is 0.6929.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_description       block
_exptl_crystal_density_diffrn    1.3043
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1851.0178
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.1325
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27913
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.81
_diffrn_reflns_theta_min         1.57
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9082
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.870
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              35
_reflns_limit_l_min              -34
_reflns_number_gt                7921
_reflns_number_total             10535
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT v6.28A (Bruker, 2002)'
_computing_data_reduction        'SAINT v6.28A (Bruker, 2002)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.4833
_refine_diff_density_min         -0.4248
_refine_diff_density_rms         0.0910
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_d_res_high            0.7375
_refine_ls_d_res_low             12.9696
_refine_ls_goodness_of_fit_ref   1.0281
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    85
_refine_ls_number_parameters     534
_refine_ls_number_reflns         10535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.0281
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+1.6986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1711
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2(H2a,H2b)
2.b Ternary CH refined with riding coordinates:
 C8(H8), C19(H19), C46(H46), C55(H55)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C22(H22), C27(H27), C28(H28), C29(H29), C31(H31), C35(H35),
 C37(H37), C40(H40), C44(H44), C50(H50), C53(H53)
2.d Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C30(H30a,H30b,H30c), C32(H32a,H32b,H32c), C33(H33a,H33b,
 H33c), C36(H36a,H36b,H36c), C39(H39a,H39b,H39c), C43(H43a,H43b,H43c), C45(H45a,
 H45b,H45c), C47(H47a,H47b,H47c), C51(H51a,H51b,H51c), C57(H57a,H57b,H57c),
 C1(H1a,H1b,H1c)
;
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_refinement_flags_posn
S1 S 0.98338(7) 0.65932(7) 0.16168(3) 0.0289(2) Uani 1.000000 .
S2 S 0.98811(7) 1.03773(7) 0.14909(3) 0.02512(19) Uani 1.000000 .
Cl3 Cl 0.41671(9) 0.95753(9) 0.25773(5) 0.0527(3) Uani 1.000000 .
Cl4 Cl 0.56767(11) 0.80329(10) 0.35855(4) 0.0557(3) Uani 1.000000 .
O5 O 0.9815(3) 1.3406(2) 0.06183(10) 0.0419(7) Uani 1.000000 .
O6 O 0.9759(2) 0.9521(2) 0.17955(11) 0.0370(6) Uani 1.000000 .
O7 O 1.0283(3) 1.4066(2) 0.15470(12) 0.0506(8) Uani 1.000000 .
C8 C 0.7815(3) 0.7396(3) 0.15224(14) 0.0277(8) Uani 1.000000 .
H8 H 0.7648(3) 0.6747(3) 0.14644(14) 0.0332(9) Uiso 1.000000 R
C9 C 0.7283(3) 0.7643(3) 0.20328(14) 0.0288(8) Uani 1.000000 .
N10 N 0.9259(3) 1.1261(2) 0.17706(12) 0.0276(7) Uani 1.000000 .
H10 H 0.947(4) 1.133(3) 0.2054(17) 0.0332(8) Uiso 1.000000 R
N11 N 0.9043(3) 0.7498(3) 0.14762(12) 0.0294(7) Uani 1.000000 .
H11 H 0.933(4) 0.799(3) 0.1559(17) 0.0353(8) Uiso 1.000000 R
O12 O 0.6478(2) 0.63639(19) 0.07056(10) 0.0339(6) Uani 1.000000 .
N13 N 0.8841(3) 1.3046(2) 0.13242(12) 0.0303(7) Uani 1.000000 .
O14 O 0.8438(3) 0.8174(2) -0.01483(11) 0.0489(9) Uani 1.000000 .
C15 C 1.0116(4) 1.3419(3) 0.00687(15) 0.0433(10) Uani 1.000000 .
C16 C 1.1373(3) 1.0729(3) 0.15609(15) 0.0302(8) Uani 1.000000 .
O17 O 0.8263(3) 1.2506(2) 0.05534(11) 0.0463(8) Uani 1.000000 .
C18 C 1.1799(4) 0.5959(4) 0.12346(18) 0.0454(12) Uani 1.000000 .
H18a H 1.217(2) 0.6093(12) 0.1556(7) 0.0681(17) Uiso 1.000000 GR
H18b H 1.1415(6) 0.5381(5) 0.1259(13) 0.0681(17) Uiso 1.000000 GR
H18c H 1.2360(17) 0.5933(16) 0.0965(7) 0.0681(17) Uiso 1.000000 GR
C19 C 0.8126(3) 1.1492(3) 0.15883(14) 0.0276(8) Uani 1.000000 .
H19 H 0.8098(3) 1.1313(3) 0.12245(14) 0.0331(9) Uiso 1.000000 R
C20 C 0.6254(3) 1.0324(3) 0.25836(16) 0.0384(9) Uani 1.000000 .
H20 H 0.6282(3) 1.0156(3) 0.29292(16) 0.0460(11) Uiso 1.000000 R
N21 N 0.7542(3) 0.7583(2) 0.05764(12) 0.0303(7) Uani 1.000000 .
C22 C 0.6186(3) 1.0807(3) 0.15694(16) 0.0407(10) Uani 1.000000 .
H22 H 0.6153(3) 1.0971(3) 0.12233(16) 0.0489(12) Uiso 1.000000 R
C23 C 0.8072(3) 0.8261(3) 0.02810(15) 0.0334(9) Uani 1.000000 .
O24 O 1.0446(2) 0.6735(2) 0.21053(10) 0.0423(8) Uani 1.000000 .
C25 C 0.6289(4) 0.7923(3) 0.29738(16) 0.0369(10) Uani 1.000000 .
O26 O 0.7713(3) 0.6351(2) 0.00396(11) 0.0465(8) Uani 1.000000 .
C27 C 0.7171(3) 1.0766(3) 0.23587(15) 0.0349(9) Uani 1.000000 .
H27 H 0.7815(3) 1.0896(3) 0.25559(15) 0.0419(11) Uiso 1.000000 R
C28 C 0.5696(4) 0.7447(3) 0.26107(17) 0.0406(10) Uani 1.000000 .
H28 H 0.4970(4) 0.7220(3) 0.26792(17) 0.0487(12) Uiso 1.000000 R
C29 C 0.7592(3) 0.8900(3) 0.10510(16) 0.0349(9) Uani 1.000000 .
H29 H 0.7502(3) 0.9326(3) 0.13143(16) 0.0419(11) Uiso 1.000000 R
C30 C 1.2056(4) 0.9927(4) 0.1356(2) 0.0481(12) Uani 1.000000 .
H30a H 1.198(2) 0.9417(8) 0.1586(7) 0.0721(18) Uiso 1.000000 GR
H30b H 1.177(2) 0.9759(16) 0.1021(6) 0.0721(18) Uiso 1.000000 GR
H30c H 1.2846(6) 1.0096(8) 0.1330(13) 0.0721(18) Uiso 1.000000 GR
C31 C 0.8060(4) 0.9077(3) 0.06029(17) 0.0410(10) Uani 1.000000 .
H31 H 0.8345(4) 0.9644(3) 0.05041(17) 0.0492(12) Uiso 1.000000 R
C32 C 1.0356(4) 0.6531(5) 0.06090(18) 0.0647(17) Uani 1.000000 .
H32a H 0.991(3) 0.5984(17) 0.0632(6) 0.097(3) Uiso 1.000000 GR
H32b H 0.987(3) 0.7039(14) 0.0528(8) 0.097(3) Uiso 1.000000 GR
H32c H 1.0920(4) 0.646(3) 0.0343(4) 0.097(3) Uiso 1.000000 GR
C33 C 1.1662(4) 1.0913(3) 0.21202(16) 0.0369(9) Uani 1.000000 .
H33a H 1.1219(19) 1.1421(13) 0.2242(4) 0.0554(14) Uiso 1.000000 GR
H33b H 1.149(2) 1.0381(8) 0.2323(2) 0.0554(14) Uiso 1.000000 GR
H33c H 1.2461(6) 1.105(2) 0.2150(2) 0.0554(14) Uiso 1.000000 GR
C34 C 0.6094(4) 0.5408(3) 0.06585(17) 0.0405(10) Uani 1.000000 .
C35 C 0.7349(4) 0.8275(3) 0.28827(15) 0.0366(9) Uani 1.000000 .
H35 H 0.7735(4) 0.8599(3) 0.31372(15) 0.0439(11) Uiso 1.000000 R
C36 C 1.1543(4) 1.1567(3) 0.12288(17) 0.0423(10) Uani 1.000000 .
H36a H 1.124(2) 1.1454(8) 0.0891(4) 0.0634(15) Uiso 1.000000 GR
H36b H 1.115(2) 1.2077(6) 0.1381(6) 0.0634(15) Uiso 1.000000 GR
H36c H 1.2344(4) 1.1702(12) 0.1204(9) 0.0634(15) Uiso 1.000000 GR
C37 C 0.8079(4) 1.2940(3) 0.21301(15) 0.0345(9) Uani 1.000000 .
H37 H 0.7605(4) 1.2791(3) 0.24053(15) 0.0414(11) Uiso 1.000000 R
C38 C 0.9472(3) 1.3611(3) 0.16598(15) 0.0339(9) Uani 1.000000 .
C39 C 1.0319(5) 1.2458(4) -0.01245(17) 0.0574(14) Uani 1.000000 .
H39a H 1.087(2) 1.2160(10) 0.0092(9) 0.086(2) Uiso 1.000000 GR
H39b H 0.9614(8) 1.2123(9) -0.0117(14) 0.086(2) Uiso 1.000000 GR
H39c H 1.060(3) 1.2480(4) -0.0472(5) 0.086(2) Uiso 1.000000 GR
C40 C 0.5275(3) 1.0363(4) 0.17857(17) 0.0468(11) Uani 1.000000 .
H40 H 0.4637(3) 1.0218(4) 0.15886(17) 0.0561(14) Uiso 1.000000 R
C41 C 0.5320(3) 1.0137(3) 0.22982(17) 0.0382(10) Uani 1.000000 .
C42 C 0.7281(3) 0.6705(3) 0.04013(14) 0.0326(9) Uani 1.000000 .
C43 C 0.5066(4) 0.5409(4) 0.1005(2) 0.0575(13) Uani 1.000000 .
H43a H 0.5301(6) 0.553(3) 0.1352(3) 0.086(2) Uiso 1.000000 GR
H43b H 0.4540(16) 0.5872(18) 0.0893(9) 0.086(2) Uiso 1.000000 GR
H43c H 0.470(2) 0.4822(9) 0.0990(12) 0.086(2) Uiso 1.000000 GR
C44 C 0.6207(3) 0.7313(3) 0.21389(16) 0.0365(9) Uani 1.000000 .
H44 H 0.5815(3) 0.6991(3) 0.18853(16) 0.0438(11) Uiso 1.000000 R
C45 C 1.1469(5) 0.7637(4) 0.1138(2) 0.0604(15) Uani 1.000000 .
H45a H 1.0921(11) 0.8084(5) 0.1028(14) 0.091(2) Uiso 1.000000 GR
H45b H 1.170(3) 0.7766(11) 0.1485(4) 0.091(2) Uiso 1.000000 GR
H45c H 1.212(2) 0.7658(9) 0.0915(12) 0.091(2) Uiso 1.000000 GR
C46 C 0.7963(3) 1.2550(3) 0.16024(15) 0.0314(8) Uani 1.000000 .
H46 H 0.7210(3) 1.2707(3) 0.14621(15) 0.0377(10) Uiso 1.000000 R
C47 C 0.7024(5) 0.4790(4) 0.0845(2) 0.0618(15) Uani 1.000000 .
H47a H 0.7697(11) 0.4881(19) 0.0640(10) 0.093(2) Uiso 1.000000 GR
H47b H 0.719(2) 0.4926(18) 0.1199(5) 0.093(2) Uiso 1.000000 GR
H47c H 0.6780(13) 0.4165(4) 0.0817(14) 0.093(2) Uiso 1.000000 GR
C50 C 0.7833(3) 0.8139(3) 0.24066(14) 0.0324(9) Uani 1.000000 .
H50 H 0.8548(3) 0.8388(3) 0.23363(14) 0.0388(10) Uiso 1.000000 R
C51 C 1.1207(5) 1.3944(5) 0.0067(2) 0.0688(17) Uani 1.000000 .
H51a H 1.1061(7) 1.4564(8) 0.0168(16) 0.103(3) Uiso 1.000000 GR
H51b H 1.1735(14) 1.3670(18) 0.0304(13) 0.103(3) Uiso 1.000000 GR
H51c H 1.153(2) 1.394(3) -0.0274(5) 0.103(3) Uiso 1.000000 GR
C52 C 0.8933(3) 1.2951(3) 0.07971(15) 0.0343(9) Uani 1.000000 .
C53 C 0.8930(4) 1.3515(3) 0.21589(16) 0.0388(10) Uani 1.000000 .
H53 H 0.9156(4) 1.3819(3) 0.24568(16) 0.0465(12) Uiso 1.000000 R
C54 C 0.7147(3) 1.1017(3) 0.18482(14) 0.0296(8) Uani 1.000000 .
C55 C 0.7224(3) 0.7927(3) 0.10821(13) 0.0285(8) Uani 1.000000 .
H55 H 0.6393(3) 0.7895(3) 0.11241(13) 0.0342(10) Uiso 1.000000 R
C56 C 1.0939(3) 0.6700(3) 0.11142(14) 0.0336(9) Uani 1.000000 .
C57 C 0.9188(5) 1.3898(4) -0.02283(19) 0.0650(17) Uani 1.000000 .
H57a H 0.8502(12) 1.3539(14) -0.0218(14) 0.097(3) Uiso 1.000000 GR
H57b H 0.904(3) 1.4486(12) -0.0077(10) 0.097(3) Uiso 1.000000 GR
H57c H 0.9425(16) 1.398(3) -0.0580(4) 0.097(3) Uiso 1.000000 GR
C1 C 0.5742(5) 0.5201(4) 0.01120(19) 0.0570(14) Uani 1.000000 .
H1a H 0.526(3) 0.5682(14) -0.0014(6) 0.086(2) Uiso 1.000000 GR
H1b H 0.6410(5) 0.516(3) -0.0101(4) 0.086(2) Uiso 1.000000 GR
H1c H 0.533(3) 0.4633(14) 0.0103(3) 0.086(2) Uiso 1.000000 GR
O2 O 0.9550(4) 0.6683(5) -0.0751(2) 0.1037(18) Uani 1.000000 .
H2a H 0.919(7) 0.707(4) -0.057(3) 0.155(3) Uiso 1.000000 G
H2b H 0.917(7) 0.619(3) -0.077(4) 0.155(3) Uiso 1.000000 G


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 N11 1.655(4) . ?
S1 O24 1.470(3) . ?
S1 C56 1.843(4) . ?
S2 O6 1.488(3) . ?
S2 N10 1.652(3) . ?
S2 C16 1.829(4) . ?
Cl3 C41 1.737(4) . ?
Cl4 C25 1.748(4) . ?
O5 C15 1.469(5) . ?
O5 C52 1.313(5) . ?
O7 C38 1.196(5) . ?
C8 C9 1.507(5) . ?
C8 N11 1.450(5) . ?
C8 C55 1.545(5) . ?
C9 C44 1.376(5) . ?
C9 C50 1.372(5) . ?
N10 C19 1.447(5) . ?
O12 C34 1.474(5) . ?
O12 C42 1.325(4) . ?
N13 C38 1.409(5) . ?
N13 C46 1.451(5) . ?
N13 C52 1.379(5) . ?
O14 C23 1.200(5) . ?
C15 C39 1.511(7) . ?
C15 C51 1.490(7) . ?
C15 C57 1.505(7) . ?
C16 C30 1.516(6) . ?
C16 C33 1.514(5) . ?
C16 C36 1.512(6) . ?
O17 C52 1.199(5) . ?
C18 C56 1.511(6) . ?
C19 C46 1.560(6) . ?
C19 C54 1.500(5) . ?
C20 C27 1.382(6) . ?
C20 C41 1.348(6) . ?
N21 C23 1.398(5) . ?
N21 C42 1.396(5) . ?
N21 C55 1.454(5) . ?
C22 C40 1.368(6) . ?
C22 C54 1.372(5) . ?
C23 C31 1.456(6) . ?
C25 C28 1.361(6) . ?
C25 C35 1.363(6) . ?
O26 C42 1.185(5) . ?
C27 C54 1.374(5) . ?
C28 C44 1.376(6) . ?
C29 C31 1.311(6) . ?
C29 C55 1.489(6) . ?
C32 C56 1.498(6) . ?
C34 C43 1.501(6) . ?
C34 C47 1.497(7) . ?
C34 C1 1.507(6) . ?
C35 C50 1.373(5) . ?
C37 C46 1.489(5) . ?
C37 C53 1.306(6) . ?
C38 C53 1.448(6) . ?
C40 C41 1.371(6) . ?
C45 C56 1.505(7) . ?

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
O24 S1 N11 110.48(18) . . ?
C56 S1 N11 99.71(17) . . ?
C56 S1 O24 104.83(17) . . ?
N10 S2 O6 112.57(16) . . ?
C16 S2 O6 105.98(17) . . ?
C16 S2 N10 99.04(17) . . ?
C52 O5 C15 122.5(3) . . ?
N11 C8 C9 117.2(3) . . ?
C55 C8 C9 110.1(3) . . ?
C55 C8 N11 109.3(3) . . ?
C44 C9 C8 118.0(3) . . ?
C50 C9 C8 123.7(3) . . ?
C50 C9 C44 118.3(4) . . ?
C19 N10 S2 116.3(3) . . ?
C8 N11 S1 117.0(3) . . ?
C42 O12 C34 121.6(3) . . ?
C46 N13 C38 110.9(3) . . ?
C52 N13 C38 129.2(3) . . ?
C52 N13 C46 119.9(3) . . ?
C39 C15 O5 110.4(4) . . ?
C51 C15 O5 102.4(4) . . ?
C51 C15 C39 110.1(4) . . ?
C57 C15 O5 109.3(4) . . ?
C57 C15 C39 112.1(4) . . ?
C57 C15 C51 112.1(5) . . ?
C30 C16 S2 104.5(3) . . ?
C33 C16 S2 111.0(3) . . ?
C33 C16 C30 110.9(3) . . ?
C36 C16 S2 107.3(3) . . ?
C36 C16 C30 111.0(4) . . ?
C36 C16 C33 111.8(4) . . ?
C46 C19 N10 109.6(3) . . ?
C54 C19 N10 116.4(3) . . ?
C54 C19 C46 110.8(3) . . ?
C41 C20 C27 119.5(4) . . ?
C42 N21 C23 124.8(3) . . ?
C55 N21 C23 111.3(3) . . ?
C55 N21 C42 123.8(3) . . ?
C54 C22 C40 121.9(4) . . ?
N21 C23 O14 126.3(4) . . ?
C31 C23 O14 128.5(4) . . ?
C31 C23 N21 105.2(3) . . ?
C28 C25 Cl4 117.8(3) . . ?
C35 C25 Cl4 119.7(4) . . ?
C35 C25 C28 122.4(4) . . ?
C54 C27 C20 121.1(4) . . ?
C44 C28 C25 117.9(4) . . ?
C55 C29 C31 110.9(4) . . ?
C29 C31 C23 110.6(4) . . ?
C43 C34 O12 101.2(4) . . ?
C47 C34 O12 108.9(4) . . ?
C47 C34 C43 112.9(4) . . ?
C1 C34 O12 110.6(4) . . ?
C1 C34 C43 110.1(4) . . ?
C1 C34 C47 112.5(4) . . ?
C50 C35 C25 118.5(4) . . ?
C53 C37 C46 111.7(4) . . ?
N13 C38 O7 126.2(4) . . ?
C53 C38 O7 128.3(4) . . ?
C53 C38 N13 105.5(3) . . ?
C41 C40 C22 118.8(4) . . ?
C20 C41 Cl3 119.8(3) . . ?
C40 C41 Cl3 119.2(3) . . ?
C40 C41 C20 121.0(4) . . ?
N21 C42 O12 107.9(3) . . ?
O26 C42 O12 127.6(4) . . ?
O26 C42 N21 124.5(4) . . ?
C28 C44 C9 121.7(4) . . ?
C19 C46 N13 113.5(3) . . ?
C37 C46 N13 101.6(3) . . ?
C37 C46 C19 113.0(3) . . ?
C35 C50 C9 121.2(4) . . ?
N13 C52 O5 111.1(3) . . ?
O17 C52 O5 127.1(4) . . ?
O17 C52 N13 121.8(4) . . ?
C38 C53 C37 110.2(4) . . ?
C22 C54 C19 119.5(3) . . ?
C27 C54 C19 122.8(3) . . ?
C27 C54 C22 117.7(4) . . ?
N21 C55 C8 112.2(3) . . ?
C29 C55 C8 113.1(3) . . ?
C29 C55 N21 102.0(3) . . ?
C18 C56 S1 105.1(3) . . ?
C32 C56 S1 106.6(3) . . ?
C32 C56 C18 111.4(4) . . ?
C45 C56 S1 109.7(3) . . ?
C45 C56 C18 111.7(4) . . ?
C45 C56 C32 111.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
