# Electronic Supplementary Material (ESI) for ChemComm.
# 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 1831461'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_audit_creation_date             2018-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 N O6 S'
_chemical_formula_sum            'C34 H31 N O6 S'
_chemical_formula_weight         581.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o3s1
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.5709(7)
_cell_length_b                   7.9832(4)
_cell_length_c                   17.4107(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.455(6)
_cell_angle_gamma                90
_cell_volume                     1550.12(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.1920
_cell_measurement_theta_min      3.4000
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7641
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.366
_diffrn_reflns_theta_min         3.138
_diffrn_ambient_temperature      293(2)
_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   18.00   84.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856   57.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   12.00   55.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856  -99.0000 -180.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -43.00   84.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.6856    0.0000  -90.0000 127
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0287731000
_diffrn_orient_matrix_UB_12      -0.0210073000
_diffrn_orient_matrix_UB_13      0.0401287000
_diffrn_orient_matrix_UB_21      0.0564037000
_diffrn_orient_matrix_UB_22      0.0011645000
_diffrn_orient_matrix_UB_23      -0.0087850000
_diffrn_orient_matrix_UB_31      0.0063199000
_diffrn_orient_matrix_UB_32      0.0863785000
_diffrn_orient_matrix_UB_33      0.0098449000
_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         0.650
_reflns_Friedel_fraction_full    0.788
_reflns_Friedel_fraction_max     0.754
_reflns_number_gt                4011
_reflns_number_total             5609
_reflns_odcompleteness_completeness 99.74
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 1206 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0632
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0793P)²+0.0884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1720
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32)
2.d Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26)
2.e X=CH2 refined with riding coordinates:
 C33(H33A,H33B)
2.f Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.18433(12) 0.06243(18) 0.83934(8) 0.0624(4) Uani 1 1 d . . . . .
O1 O 1.0820(3) 0.0448(5) 0.7729(2) 0.0705(11) Uani 1 1 d . . . . .
O2 O 1.2992(3) 0.0798(7) 0.8262(3) 0.0870(13) Uani 1 1 d . . . . .
O3 O 1.1215(4) 0.4554(6) 0.7395(2) 0.0766(12) Uani 1 1 d . . . . .
O4 O 0.9618(3) 0.3189(5) 0.66313(19) 0.0557(9) Uani 1 1 d . . . . .
O5 O 0.9242(4) 0.6092(5) 0.8741(2) 0.0801(13) Uani 1 1 d . . . . .
O6 O 0.8661(4) 0.6191(4) 0.7408(2) 0.0685(11) Uani 1 1 d . . . . .
N1 N 1.1601(3) 0.2270(5) 0.8880(2) 0.0502(10) Uani 1 1 d . . . . .
C1 C 1.0386(4) 0.2938(6) 0.8787(3) 0.0451(11) Uani 1 1 d . . . . .
H1 H 1.0423 0.3753 0.9214 0.054 Uiso 1 1 calc R . . . .
C2 C 0.9648(4) 0.3750(6) 0.7976(3) 0.0431(11) Uani 1 1 d . . . . .
C3 C 0.8643(4) 0.2371(6) 0.7924(3) 0.0449(11) Uani 1 1 d . . . . .
H3 H 0.8719 0.1521 0.7534 0.054 Uiso 1 1 calc R . . . .
C4 C 0.9355(4) 0.1793(6) 0.8754(3) 0.0502(12) Uani 1 1 d . . . . .
C5 C 1.2575(4) 0.3028(7) 0.9468(3) 0.0528(12) Uani 1 1 d . . . . .
C6 C 1.2858(5) 0.2468(9) 1.0254(3) 0.0742(17) Uani 1 1 d . . . . .
H6 H 1.2442 0.1574 1.0396 0.089 Uiso 1 1 calc R . . . .
C7 C 1.3759(6) 0.3249(12) 1.0820(4) 0.090(2) Uani 1 1 d . . . . .
H7 H 1.3964 0.2874 1.1344 0.108 Uiso 1 1 calc R . . . .
C8 C 1.4344(6) 0.4562(13) 1.0610(6) 0.105(3) Uani 1 1 d . . . . .
H8 H 1.4948 0.5086 1.0995 0.126 Uiso 1 1 calc R . . . .
C9 C 1.4067(7) 0.5142(10) 0.9841(6) 0.106(3) Uani 1 1 d . . . . .
H9 H 1.4472 0.6060 0.9710 0.127 Uiso 1 1 calc R . . . .
C10 C 1.3171(5) 0.4342(9) 0.9253(4) 0.0790(18) Uani 1 1 d . . . . .
H10 H 1.2987 0.4702 0.8726 0.095 Uiso 1 1 calc R . . . .
C11 C 1.0277(5) 0.3869(6) 0.7311(3) 0.0502(12) Uani 1 1 d . . . . .
C12 C 1.0120(5) 0.3229(9) 0.5944(3) 0.0695(16) Uani 1 1 d . . . . .
H12A H 1.0454 0.2143 0.5875 0.083 Uiso 1 1 calc R . . . .
H12B H 1.0759 0.4053 0.6031 0.083 Uiso 1 1 calc R . . . .
C13 C 0.9153(5) 0.3671(6) 0.5218(3) 0.0535(13) Uani 1 1 d . . . . .
C14 C 0.9193(6) 0.3006(8) 0.4490(3) 0.0722(16) Uani 1 1 d . . . . .
H14 H 0.9797 0.2259 0.4464 0.087 Uiso 1 1 calc R . . . .
C15 C 0.8335(8) 0.3453(11) 0.3806(4) 0.096(2) Uani 1 1 d . . . . .
H15 H 0.8367 0.2998 0.3321 0.115 Uiso 1 1 calc R . . . .
C16 C 0.7451(7) 0.4536(11) 0.3828(4) 0.094(2) Uani 1 1 d . . . . .
H16 H 0.6881 0.4829 0.3361 0.113 Uiso 1 1 calc R . . . .
C17 C 0.7399(6) 0.5197(10) 0.4538(4) 0.089(2) Uani 1 1 d . . . . .
H17 H 0.6788 0.5943 0.4553 0.107 Uiso 1 1 calc R . . . .
C18 C 0.8247(5) 0.4772(8) 0.5244(4) 0.0686(15) Uani 1 1 d . . . . .
H18 H 0.8201 0.5227 0.5727 0.082 Uiso 1 1 calc R . . . .
C19 C 0.9194(4) 0.5454(6) 0.8107(3) 0.0544(12) Uani 1 1 d . . . . .
C20 C 0.8086(8) 0.7780(8) 0.7477(4) 0.103(3) Uani 1 1 d . . . . .
H20A H 0.8677 0.8600 0.7741 0.123 Uiso 1 1 calc R . . . .
H20B H 0.7504 0.7644 0.7783 0.123 Uiso 1 1 calc R . . . .
C21 C 0.7481(4) 0.8337(5) 0.6653(2) 0.0631(15) Uani 1 1 d . . . . .
C22 C 0.8170(4) 0.9169(6) 0.6229(3) 0.087(2) Uani 1 1 d G . . . .
H22 H 0.8991 0.9294 0.6449 0.105 Uiso 1 1 calc R . . . .
C23 C 0.7632(7) 0.9812(6) 0.5477(3) 0.136(4) Uani 1 1 d G . . . .
H23 H 0.8093 1.0369 0.5194 0.164 Uiso 1 1 calc R . . . .
C24 C 0.6405(7) 0.9625(8) 0.5148(2) 0.156(6) Uani 1 1 d G . . . .
H24 H 0.6045 1.0055 0.4645 0.187 Uiso 1 1 calc R . . . .
C25 C 0.5716(4) 0.8793(10) 0.5572(4) 0.149(5) Uani 1 1 d G . . . .
H25 H 0.4896 0.8668 0.5352 0.179 Uiso 1 1 calc R . . . .
C26 C 0.6255(4) 0.8149(7) 0.6324(4) 0.110(3) Uani 1 1 d G . . . .
H26 H 0.5794 0.7593 0.6607 0.132 Uiso 1 1 calc R . . . .
C27 C 0.7354(4) 0.2840(6) 0.7772(3) 0.0544(12) Uani 1 1 d . . . . .
C28 C 0.6863(6) 0.3349(11) 0.8371(4) 0.091(2) Uani 1 1 d . . . . .
H28 H 0.7343 0.3448 0.8890 0.109 Uiso 1 1 calc R . . . .
C29 C 0.5653(7) 0.3712(13) 0.8198(6) 0.119(3) Uani 1 1 d . . . . .
H29 H 0.5323 0.4032 0.8608 0.143 Uiso 1 1 calc R . . . .
C30 C 0.4937(6) 0.3612(12) 0.7444(7) 0.113(3) Uani 1 1 d . . . . .
H30 H 0.4127 0.3880 0.7336 0.135 Uiso 1 1 calc R . . . .
C31 C 0.5413(6) 0.3119(11) 0.6855(5) 0.105(3) Uani 1 1 d . . . . .
H31 H 0.4921 0.3030 0.6338 0.126 Uiso 1 1 calc R . . . .
C32 C 0.6616(5) 0.2743(9) 0.7001(4) 0.0757(18) Uani 1 1 d . . . . .
H32 H 0.6931 0.2426 0.6584 0.091 Uiso 1 1 calc R . . . .
C33 C 0.9109(6) 0.0791(11) 0.9276(3) 0.090(2) Uani 1 1 d . . . . .
H33A H 0.9635 0.0703 0.9782 0.108 Uiso 1 1 calc R . . . .
H33B H 0.8407 0.0162 0.9145 0.108 Uiso 1 1 calc R . . . .
C34 C 1.1882(8) -0.1112(8) 0.9017(5) 0.100(2) Uani 1 1 d . . . . .
H34A H 1.1134 -0.1194 0.9155 0.150 Uiso 1 1 calc GR . . . .
H34B H 1.2524 -0.0980 0.9493 0.150 Uiso 1 1 calc GR . . . .
H34C H 1.2007 -0.2112 0.8744 0.150 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 O1 1.425(3) . ?
S1 O2 1.415(4) . ?
S1 N1 1.627(4) . ?
S1 C34 1.754(7) . ?
O3 C11 1.189(6) . ?
O4 C11 1.340(6) . ?
O4 C12 1.463(6) . ?
O5 C19 1.203(6) . ?
O6 C19 1.344(6) . ?
O6 C20 1.453(7) . ?
N1 C1 1.472(6) . ?
N1 C5 1.438(6) . ?
C1 C2 1.582(6) . ?
C1 C4 1.492(7) . ?
C2 C3 1.586(6) . ?
C2 C11 1.526(7) . ?
C2 C19 1.498(7) . ?
C3 C4 1.530(6) . ?
C3 C27 1.492(7) . ?
C4 C33 1.299(8) . ?
C5 C6 1.393(8) . ?
C5 C10 1.362(8) . ?
C6 C7 1.378(9) . ?
C7 C8 1.350(12) . ?
C8 C9 1.371(12) . ?
C9 C10 1.402(9) . ?
C12 C13 1.491(7) . ?
C13 C14 1.385(7) . ?
C13 C18 1.378(8) . ?
C14 C15 1.379(9) . ?
C15 C16 1.347(11) . ?
C16 C17 1.360(10) . ?
C17 C18 1.395(8) . ?
C20 C21 1.487(7) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C27 C28 1.376(8) . ?
C27 C32 1.388(7) . ?
C28 C29 1.382(10) . ?
C29 C30 1.355(11) . ?
C30 C31 1.347(11) . ?
C31 C32 1.379(9) . ?

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
O1 S1 N1 106.3(2) . . ?
O1 S1 C34 107.7(3) . . ?
O2 S1 O1 119.5(2) . . ?
O2 S1 N1 107.7(3) . . ?
O2 S1 C34 107.9(4) . . ?
N1 S1 C34 107.2(3) . . ?
C11 O4 C12 117.1(4) . . ?
C19 O6 C20 114.7(4) . . ?
C1 N1 S1 121.8(3) . . ?
C5 N1 S1 120.0(3) . . ?
C5 N1 C1 118.0(4) . . ?
N1 C1 C2 121.2(4) . . ?
N1 C1 C4 120.9(4) . . ?
C4 C1 C2 88.9(3) . . ?
C1 C2 C3 88.8(3) . . ?
C11 C2 C1 116.8(4) . . ?
C11 C2 C3 119.4(4) . . ?
C19 C2 C1 111.3(4) . . ?
C19 C2 C3 110.9(4) . . ?
C19 C2 C11 108.5(4) . . ?
C4 C3 C2 87.4(3) . . ?
C27 C3 C2 121.3(4) . . ?
C27 C3 C4 120.3(4) . . ?
C1 C4 C3 94.3(4) . . ?
C33 C4 C1 132.3(5) . . ?
C33 C4 C3 133.1(5) . . ?
C6 C5 N1 120.0(5) . . ?
C10 C5 N1 119.1(5) . . ?
C10 C5 C6 120.9(5) . . ?
C7 C6 C5 119.5(7) . . ?
C8 C7 C6 119.8(7) . . ?
C7 C8 C9 121.6(7) . . ?
C8 C9 C10 119.6(8) . . ?
C5 C10 C9 118.7(7) . . ?
O3 C11 O4 125.5(5) . . ?
O3 C11 C2 122.7(5) . . ?
O4 C11 C2 111.7(4) . . ?
O4 C12 C13 109.1(4) . . ?
C14 C13 C12 119.0(5) . . ?
C18 C13 C12 121.9(5) . . ?
C18 C13 C14 119.0(5) . . ?
C15 C14 C13 120.0(6) . . ?
C16 C15 C14 121.3(7) . . ?
C15 C16 C17 119.5(7) . . ?
C16 C17 C18 121.0(7) . . ?
C13 C18 C17 119.2(6) . . ?
O5 C19 O6 122.9(5) . . ?
O5 C19 C2 126.3(5) . . ?
O6 C19 C2 110.7(4) . . ?
O6 C20 C21 106.9(5) . . ?
C22 C21 C20 117.8(5) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 C20 122.1(5) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C28 C27 C3 122.3(5) . . ?
C28 C27 C32 118.5(5) . . ?
C32 C27 C3 119.2(5) . . ?
C27 C28 C29 119.8(7) . . ?
C30 C29 C28 121.4(8) . . ?
C31 C30 C29 119.1(7) . . ?
C30 C31 C32 121.4(7) . . ?
C31 C32 C27 119.8(7) . . ?

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 N1 C1 C2 -67.3(5) . . . . ?
S1 N1 C1 C4 42.4(6) . . . . ?
S1 N1 C5 C6 -88.1(6) . . . . ?
S1 N1 C5 C10 95.0(6) . . . . ?
O1 S1 N1 C1 20.4(4) . . . . ?
O1 S1 N1 C5 -165.0(4) . . . . ?
O2 S1 N1 C1 149.5(4) . . . . ?
O2 S1 N1 C5 -35.8(5) . . . . ?
O4 C12 C13 C14 -147.6(5) . . . . ?
O4 C12 C13 C18 35.0(8) . . . . ?
O6 C20 C21 C22 -83.1(6) . . . . ?
O6 C20 C21 C26 101.2(6) . . . . ?
N1 C1 C2 C3 120.2(4) . . . . ?
N1 C1 C2 C11 -2.4(6) . . . . ?
N1 C1 C2 C19 -127.8(5) . . . . ?
N1 C1 C4 C3 -120.3(4) . . . . ?
N1 C1 C4 C33 65.4(8) . . . . ?
N1 C5 C6 C7 -177.3(5) . . . . ?
N1 C5 C10 C9 176.0(6) . . . . ?
C1 N1 C5 C6 86.8(6) . . . . ?
C1 N1 C5 C10 -90.1(6) . . . . ?
C1 C2 C3 C4 5.7(3) . . . . ?
C1 C2 C3 C27 130.0(4) . . . . ?
C1 C2 C11 O3 -55.9(7) . . . . ?
C1 C2 C11 O4 127.1(4) . . . . ?
C1 C2 C19 O5 -8.0(7) . . . . ?
C1 C2 C19 O6 174.5(4) . . . . ?
C2 C1 C4 C3 6.1(4) . . . . ?
C2 C1 C4 C33 -168.2(7) . . . . ?
C2 C3 C4 C1 -6.1(4) . . . . ?
C2 C3 C4 C33 168.1(7) . . . . ?
C2 C3 C27 C28 -83.6(7) . . . . ?
C2 C3 C27 C32 97.2(6) . . . . ?
C3 C2 C11 O3 -160.8(5) . . . . ?
C3 C2 C11 O4 22.2(6) . . . . ?
C3 C2 C19 O5 89.1(6) . . . . ?
C3 C2 C19 O6 -88.3(5) . . . . ?
C3 C27 C28 C29 -177.7(7) . . . . ?
C3 C27 C32 C31 177.8(6) . . . . ?
C4 C1 C2 C3 -5.8(3) . . . . ?
C4 C1 C2 C11 -128.5(4) . . . . ?
C4 C1 C2 C19 106.2(4) . . . . ?
C4 C3 C27 C28 23.4(8) . . . . ?
C4 C3 C27 C32 -155.8(5) . . . . ?
C5 N1 C1 C2 118.0(5) . . . . ?
C5 N1 C1 C4 -132.4(5) . . . . ?
C5 C6 C7 C8 1.1(10) . . . . ?
C6 C5 C10 C9 -0.9(9) . . . . ?
C6 C7 C8 C9 -0.3(12) . . . . ?
C7 C8 C9 C10 -1.0(12) . . . . ?
C8 C9 C10 C5 1.6(11) . . . . ?
C10 C5 C6 C7 -0.4(9) . . . . ?
C11 O4 C12 C13 -138.1(5) . . . . ?
C11 C2 C3 C4 126.0(4) . . . . ?
C11 C2 C3 C27 -109.7(5) . . . . ?
C11 C2 C19 O5 -137.9(6) . . . . ?
C11 C2 C19 O6 44.7(5) . . . . ?
C12 O4 C11 O3 2.8(7) . . . . ?
C12 O4 C11 C2 179.7(4) . . . . ?
C12 C13 C14 C15 -177.3(6) . . . . ?
C12 C13 C18 C17 177.0(6) . . . . ?
C13 C14 C15 C16 0.2(11) . . . . ?
C14 C13 C18 C17 -0.4(9) . . . . ?
C14 C15 C16 C17 -0.3(12) . . . . ?
C15 C16 C17 C18 0.1(12) . . . . ?
C16 C17 C18 C13 0.3(11) . . . . ?
C18 C13 C14 C15 0.2(9) . . . . ?
C19 O6 C20 C21 -176.1(5) . . . . ?
C19 C2 C3 C4 -106.7(4) . . . . ?
C19 C2 C3 C27 17.6(6) . . . . ?
C19 C2 C11 O3 70.9(6) . . . . ?
C19 C2 C11 O4 -106.2(4) . . . . ?
C20 O6 C19 O5 -3.4(8) . . . . ?
C20 O6 C19 C2 174.1(5) . . . . ?
C20 C21 C22 C23 -175.7(4) . . . . ?
C20 C21 C26 C25 175.6(5) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
C27 C3 C4 C1 -131.2(5) . . . . ?
C27 C3 C4 C33 43.0(9) . . . . ?
C27 C28 C29 C30 -1.4(14) . . . . ?
C28 C27 C32 C31 -1.4(10) . . . . ?
C28 C29 C30 C31 1.2(15) . . . . ?
C29 C30 C31 C32 -1.1(15) . . . . ?
C30 C31 C32 C27 1.2(13) . . . . ?
C32 C27 C28 C29 1.4(11) . . . . ?
C34 S1 N1 C1 -94.5(5) . . . . ?
C34 S1 N1 C5 80.1(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_cu_20180607_ZX_02_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1848226'
_audit_update_record             
;
2018-08-21 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H49 N O7 S Si'
_chemical_formula_weight         739.97

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.9380(2)
_cell_length_b                   19.9785(3)
_cell_length_c                   13.3618(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0250(10)
_cell_angle_gamma                90
_cell_volume                     3957.74(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      65.10

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.420
_shelx_estimated_absorpt_T_min   0.883
_shelx_estimated_absorpt_T_max   0.895
_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      170(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36419
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.981
_diffrn_reflns_theta_max         65.126
_diffrn_reflns_theta_full        65.126
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6726
_reflns_number_gt                5561
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0715P)²+0.8249P] 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         6726
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1233
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
S001 S 0.85609(4) 0.74477(3) 0.21138(4) 0.05285(16) Uani 1 1 d . . . . .
Si02 Si 0.85972(3) 0.36061(3) 0.46469(4) 0.04451(16) Uani 1 1 d . . . . .
O003 O 0.54244(8) 0.45005(6) 0.31619(9) 0.0376(3) Uani 1 1 d . . . . .
O004 O 0.79057(8) 0.40577(6) 0.38581(9) 0.0354(3) Uani 1 1 d . . . . .
O005 O 0.66457(9) 0.38137(6) 0.22375(9) 0.0403(3) Uani 1 1 d . . . . .
O006 O 0.62934(9) 0.46738(7) 0.46189(9) 0.0437(3) Uani 1 1 d . . . . .
O007 O 0.66684(10) 0.46945(7) 0.12120(9) 0.0471(3) Uani 1 1 d . . . . .
O008 O 0.85205(13) 0.75971(8) 0.10643(13) 0.0691(5) Uani 1 1 d . . . . .
O009 O 0.93255(11) 0.71164(8) 0.26368(17) 0.0753(5) Uani 1 1 d . . . . .
N00A N 0.76755(11) 0.69585(8) 0.22507(13) 0.0466(4) Uani 1 1 d . . . . .
C00B C 0.61977(11) 0.46670(8) 0.37167(12) 0.0326(4) Uani 1 1 d . . . . .
C00C C 0.69030(11) 0.48816(9) 0.30302(12) 0.0312(4) Uani 1 1 d . . . . .
C00D C 0.67279(11) 0.44666(9) 0.20514(12) 0.0359(4) Uani 1 1 d . . . . .
C00E C 0.85797(11) 0.48478(9) 0.28222(13) 0.0361(4) Uani 1 1 d . . . . .
C00F C 0.73359(12) 0.61046(9) 0.34774(13) 0.0363(4) Uani 1 1 d . . . . .
C00G C 0.78882(11) 0.47427(9) 0.35745(12) 0.0336(4) Uani 1 1 d . . . . .
C00H C 0.67813(11) 0.56482(9) 0.27352(12) 0.0341(4) Uani 1 1 d . . . . .
H00H H 0.701600 0.570542 0.207084 0.041 Uiso 1 1 calc R U . . .
C00I C 0.57855(12) 0.58552(9) 0.25803(14) 0.0372(4) Uani 1 1 d . . . . .
C00J C 0.75612(13) 0.58451(10) 0.45307(13) 0.0411(4) Uani 1 1 d . . . . .
H00A H 0.699803 0.577517 0.483781 0.049 Uiso 1 1 calc R U . . .
H00B H 0.793095 0.617987 0.494194 0.049 Uiso 1 1 calc R U . . .
C00K C 0.80804(13) 0.51842(9) 0.45331(13) 0.0391(4) Uani 1 1 d . . . . .
H00C H 0.794298 0.491738 0.511972 0.047 Uiso 1 1 calc R U . . .
H00D H 0.873355 0.528690 0.463589 0.047 Uiso 1 1 calc R U . . .
C00L C 0.90711(12) 0.54362(10) 0.27663(14) 0.0418(4) Uani 1 1 d . . . . .
H00L H 0.898101 0.579599 0.320794 0.050 Uiso 1 1 calc R U . . .
C00M C 0.83770(13) 0.81893(10) 0.27681(15) 0.0440(4) Uani 1 1 d . . . . .
C00N C 0.76952(13) 0.66808(10) 0.32429(15) 0.0430(4) Uani 1 1 d . . . . .
H00N H 0.799517 0.693491 0.378432 0.052 Uiso 1 1 calc R U . . .
C00O C 0.52775(13) 0.57920(10) 0.16447(15) 0.0450(4) Uani 1 1 d . . . . .
H00O H 0.555573 0.563820 0.108503 0.054 Uiso 1 1 calc R U . . .
C00P C 0.53622(13) 0.60973(10) 0.33847(15) 0.0435(4) Uani 1 1 d . . . . .
H00P H 0.570297 0.615762 0.402661 0.052 Uiso 1 1 calc R U . . .
C00Q C 0.87486(13) 0.43293(10) 0.21675(15) 0.0437(4) Uani 1 1 d . . . . .
H00Q H 0.842361 0.392152 0.218435 0.052 Uiso 1 1 calc R U . . .
C00R C 0.68229(14) 0.71535(10) 0.16894(16) 0.0464(5) Uani 1 1 d . . . . .
C00S C 0.96890(13) 0.55078(11) 0.20796(16) 0.0490(5) Uani 1 1 d . . . . .
H00S H 1.000555 0.591790 0.204525 0.059 Uiso 1 1 calc R U . . .
C00T C 0.98469(14) 0.49882(12) 0.14469(16) 0.0518(5) Uani 1 1 d . . . . .
H00T H 1.027451 0.503624 0.098077 0.062 Uiso 1 1 calc R U . . .
C00U C 0.44519(15) 0.62501(12) 0.32549(18) 0.0548(5) Uani 1 1 d . . . . .
H00U H 0.417076 0.640859 0.380978 0.066 Uiso 1 1 calc R U . . .
C00V C 0.61647(16) 0.74490(10) 0.21777(17) 0.0519(5) Uani 1 1 d . . . . .
H00V H 0.626835 0.752902 0.288324 0.062 Uiso 1 1 calc R U . . .
C00W C 0.46659(13) 0.43844(11) 0.37164(16) 0.0492(5) Uani 1 1 d . . . . .
H00E H 0.415714 0.420981 0.325810 0.074 Uiso 1 1 calc R U . . .
H00F H 0.449078 0.480622 0.401238 0.074 Uiso 1 1 calc R U . . .
H00G H 0.483589 0.405849 0.425428 0.074 Uiso 1 1 calc R U . . .
C00X C 0.93764(14) 0.43963(11) 0.14978(16) 0.0509(5) Uani 1 1 d . . . . .
H00X H 0.948567 0.403357 0.106940 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.86783(14) 0.82416(11) 0.37838(16) 0.0524(5) Uani 1 1 d . . . . .
H00Y H 0.902019 0.789051 0.412379 0.063 Uiso 1 1 calc R U . . .
C00Z C 0.82470(15) 0.27204(11) 0.43005(17) 0.0520(5) Uani 1 1 d . . . . .
C010 C 0.43634(15) 0.59519(12) 0.15179(18) 0.0566(6) Uani 1 1 d . . . . .
H010 H 0.402231 0.590814 0.087291 0.068 Uiso 1 1 calc R U . . .
C011 C 0.66761(17) 0.70394(13) 0.06600(18) 0.0602(6) Uani 1 1 d . . . . .
H011 H 0.712677 0.683289 0.032160 0.072 Uiso 1 1 calc R U . . .
C012 C 0.78848(17) 0.87032(11) 0.22704(16) 0.0569(6) Uani 1 1 d . . . . .
H012 H 0.767209 0.866498 0.157306 0.068 Uiso 1 1 calc R U . . .
C013 C 0.53526(17) 0.76282(12) 0.1635(2) 0.0630(6) Uani 1 1 d . . . . .
H013 H 0.489521 0.782496 0.197429 0.076 Uiso 1 1 calc R U . . .
C014 C 0.79919(15) 0.93274(14) 0.38217(19) 0.0625(6) Uani 1 1 d . . . . .
C015 C 0.39513(15) 0.61735(13) 0.2326(2) 0.0624(6) Uani 1 1 d . . . . .
H015 H 0.332472 0.627301 0.224196 0.075 Uiso 1 1 calc R U . . .
C016 C 0.64332(18) 0.34020(12) 0.13558(16) 0.0598(6) Uani 1 1 d . . . . .
H01A H 0.585665 0.354566 0.098971 0.090 Uiso 1 1 calc R U . . .
H01B H 0.638841 0.293328 0.156036 0.090 Uiso 1 1 calc R U . . .
H01C H 0.690990 0.344673 0.091733 0.090 Uiso 1 1 calc R U . . .
C017 C 0.84776(16) 0.88087(13) 0.42983(16) 0.0601(6) Uani 1 1 d . . . . .
H017 H 0.867923 0.884249 0.499886 0.072 Uiso 1 1 calc R U . . .
C018 C 0.83801(18) 0.25611(12) 0.32066(19) 0.0621(6) Uani 1 1 d . . . . .
H01D H 0.800227 0.285971 0.275151 0.093 Uiso 1 1 calc R U . . .
H01E H 0.820819 0.209524 0.305483 0.093 Uiso 1 1 calc R U . . .
H01F H 0.901494 0.262632 0.311391 0.093 Uiso 1 1 calc R U . . .
C019 C 0.77081(17) 0.92676(13) 0.2795(2) 0.0664(7) Uani 1 1 d . . . . .
H019 H 0.738495 0.962556 0.244996 0.080 Uiso 1 1 calc R U . . .
C01A C 0.72468(18) 0.26459(13) 0.44116(19) 0.0642(6) Uani 1 1 d . . . . .
H01G H 0.689453 0.295346 0.394675 0.096 Uiso 1 1 calc R U . . .
H01H H 0.714811 0.275164 0.510581 0.096 Uiso 1 1 calc R U . . .
H01I H 0.705581 0.218463 0.425341 0.096 Uiso 1 1 calc R U . . .
C01B C 0.51992(19) 0.75263(14) 0.0619(2) 0.0713(7) Uani 1 1 d . . . . .
H01J H 0.464157 0.765753 0.025310 0.086 Uiso 1 1 calc R U . . .
C01C C 0.5853(2) 0.72335(15) 0.01279(19) 0.0735(7) Uani 1 1 d . . . . .
H01K H 0.574576 0.716222 -0.057954 0.088 Uiso 1 1 calc R U . . .
C01D C 0.98000(15) 0.37652(14) 0.4500(2) 0.0743(8) Uani 1 1 d . . . . .
H01L H 0.991270 0.364009 0.381693 0.111 Uiso 1 1 calc R U . . .
H01M H 1.018658 0.349793 0.499321 0.111 Uiso 1 1 calc R U . . .
H01N H 0.993486 0.424133 0.461099 0.111 Uiso 1 1 calc R U . . .
C01E C 0.8421(2) 0.37662(14) 0.59858(17) 0.0752(8) Uani 1 1 d . . . . .
H01O H 0.870006 0.419385 0.620662 0.113 Uiso 1 1 calc R U . . .
H01P H 0.869787 0.340486 0.641317 0.113 Uiso 1 1 calc R U . . .
H01Q H 0.777333 0.378399 0.604022 0.113 Uiso 1 1 calc R U . . .
C01F C 0.8791(3) 0.22237(14) 0.5004(3) 0.0934(11) Uani 1 1 d . . . . .
H01R H 0.858000 0.176772 0.484036 0.140 Uiso 1 1 calc R U . . .
H01S H 0.871042 0.232606 0.570470 0.140 Uiso 1 1 calc R U . . .
H01T H 0.943151 0.225931 0.491766 0.140 Uiso 1 1 calc R U . . .
C01G C 0.7776(2) 0.9953(2) 0.4378(3) 0.1055(13) Uani 1 1 d . . . . .
H01U H 0.787263 1.034686 0.396720 0.158 Uiso 1 1 calc R U . . .
H01V H 0.816967 0.997943 0.501976 0.158 Uiso 1 1 calc R U . . .
H01W H 0.714461 0.993971 0.450902 0.158 Uiso 1 1 calc R U . . .


_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 O009 1.4268(19) . ?
S001 O008 1.4278(18) . ?
S001 N00A 1.6724(17) . ?
S001 C00M 1.759(2) . ?
Si02 O004 1.6509(12) . ?
Si02 C01D 1.859(3) . ?
Si02 C01E 1.867(3) . ?
Si02 C00Z 1.887(2) . ?
O003 C00B 1.336(2) . ?
O003 C00W 1.446(2) . ?
O004 C00G 1.419(2) . ?
O005 C00D 1.336(2) . ?
O005 C016 1.440(2) . ?
O006 C00B 1.197(2) . ?
O007 C00D 1.204(2) . ?
N00A C00N 1.434(3) . ?
N00A C00R 1.450(3) . ?
C00B C00C 1.540(2) . ?
C00C C00D 1.544(2) . ?
C00C C00G 1.584(2) . ?
C00C C00H 1.586(2) . ?
C00E C00L 1.393(3) . ?
C00E C00Q 1.399(3) . ?
C00E C00G 1.541(2) . ?
C00F C00N 1.324(3) . ?
C00F C00J 1.499(3) . ?
C00F C00H 1.517(2) . ?
C00G C00K 1.553(2) . ?
C00H C00I 1.533(2) . ?
C00H H00H 1.0000 . ?
C00I C00O 1.386(3) . ?
C00I C00P 1.398(3) . ?
C00J C00K 1.531(3) . ?
C00J H00A 0.9900 . ?
C00J H00B 0.9900 . ?
C00K H00C 0.9900 . ?
C00K H00D 0.9900 . ?
C00L C00S 1.386(3) . ?
C00L H00L 0.9500 . ?
C00M C00Y 1.380(3) . ?
C00M C012 1.385(3) . ?
C00N H00N 0.9500 . ?
C00O C010 1.392(3) . ?
C00O H00O 0.9500 . ?
C00P C00U 1.384(3) . ?
C00P H00P 0.9500 . ?
C00Q C00X 1.380(3) . ?
C00Q H00Q 0.9500 . ?
C00R C00V 1.378(3) . ?
C00R C011 1.385(3) . ?
C00S C00T 1.377(3) . ?
C00S H00S 0.9500 . ?
C00T C00X 1.382(3) . ?
C00T H00T 0.9500 . ?
C00U C015 1.377(4) . ?
C00U H00U 0.9500 . ?
C00V C013 1.382(3) . ?
C00V H00V 0.9500 . ?
C00W H00E 0.9800 . ?
C00W H00F 0.9800 . ?
C00W H00G 0.9800 . ?
C00X H00X 0.9500 . ?
C00Y C017 1.377(4) . ?
C00Y H00Y 0.9500 . ?
C00Z C01A 1.527(3) . ?
C00Z C01F 1.530(3) . ?
C00Z C018 1.532(3) . ?
C010 C015 1.380(4) . ?
C010 H010 0.9500 . ?
C011 C01C 1.397(4) . ?
C011 H011 0.9500 . ?
C012 C019 1.370(3) . ?
C012 H012 0.9500 . ?
C013 C01B 1.364(4) . ?
C013 H013 0.9500 . ?
C014 C017 1.376(4) . ?
C014 C019 1.391(3) . ?
C014 C01G 1.510(4) . ?
C015 H015 0.9500 . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 H017 0.9500 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C018 H01F 0.9800 . ?
C019 H019 0.9500 . ?
C01A H01G 0.9800 . ?
C01A H01H 0.9800 . ?
C01A H01I 0.9800 . ?
C01B C01C 1.373(4) . ?
C01B H01J 0.9500 . ?
C01C H01K 0.9500 . ?
C01D H01L 0.9800 . ?
C01D H01M 0.9800 . ?
C01D H01N 0.9800 . ?
C01E H01O 0.9800 . ?
C01E H01P 0.9800 . ?
C01E H01Q 0.9800 . ?
C01F H01R 0.9800 . ?
C01F H01S 0.9800 . ?
C01F H01T 0.9800 . ?
C01G H01U 0.9800 . ?
C01G H01V 0.9800 . ?
C01G H01W 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
O009 S001 O008 120.87(12) . . ?
O009 S001 N00A 105.77(9) . . ?
O008 S001 N00A 106.90(10) . . ?
O009 S001 C00M 108.16(11) . . ?
O008 S001 C00M 108.76(10) . . ?
N00A S001 C00M 105.32(9) . . ?
O004 Si02 C01D 112.11(10) . . ?
O004 Si02 C01E 111.57(10) . . ?
C01D Si02 C01E 108.87(14) . . ?
O004 Si02 C00Z 102.88(8) . . ?
C01D Si02 C00Z 112.15(12) . . ?
C01E Si02 C00Z 109.17(12) . . ?
C00B O003 C00W 115.73(14) . . ?
C00G O004 Si02 133.39(10) . . ?
C00D O005 C016 114.92(15) . . ?
C00N N00A C00R 119.97(16) . . ?
C00N N00A S001 113.58(14) . . ?
C00R N00A S001 116.28(13) . . ?
O006 C00B O003 123.40(16) . . ?
O006 C00B C00C 126.21(15) . . ?
O003 C00B C00C 110.30(13) . . ?
C00B C00C C00D 107.32(13) . . ?
C00B C00C C00G 110.03(13) . . ?
C00D C00C C00G 110.27(13) . . ?
C00B C00C C00H 110.54(13) . . ?
C00D C00C C00H 107.80(13) . . ?
C00G C00C C00H 110.80(13) . . ?
O007 C00D O005 123.01(16) . . ?
O007 C00D C00C 124.87(17) . . ?
O005 C00D C00C 112.12(14) . . ?
C00L C00E C00Q 117.06(17) . . ?
C00L C00E C00G 123.35(16) . . ?
C00Q C00E C00G 119.57(16) . . ?
C00N C00F C00J 118.16(17) . . ?
C00N C00F C00H 124.95(17) . . ?
C00J C00F C00H 116.62(15) . . ?
O004 C00G C00E 108.27(14) . . ?
O004 C00G C00K 109.39(13) . . ?
C00E C00G C00K 112.92(14) . . ?
O004 C00G C00C 106.10(13) . . ?
C00E C00G C00C 109.62(13) . . ?
C00K C00G C00C 110.30(14) . . ?
C00F C00H C00I 111.68(14) . . ?
C00F C00H C00C 112.40(14) . . ?
C00I C00H C00C 111.94(14) . . ?
C00F C00H H00H 106.8 . . ?
C00I C00H H00H 106.8 . . ?
C00C C00H H00H 106.8 . . ?
C00O C00I C00P 118.39(18) . . ?
C00O C00I C00H 120.80(17) . . ?
C00P C00I C00H 120.79(16) . . ?
C00F C00J C00K 110.84(15) . . ?
C00F C00J H00A 109.5 . . ?
C00K C00J H00A 109.5 . . ?
C00F C00J H00B 109.5 . . ?
C00K C00J H00B 109.5 . . ?
H00A C00J H00B 108.1 . . ?
C00J C00K C00G 116.46(14) . . ?
C00J C00K H00C 108.2 . . ?
C00G C00K H00C 108.2 . . ?
C00J C00K H00D 108.2 . . ?
C00G C00K H00D 108.2 . . ?
H00C C00K H00D 107.3 . . ?
C00S C00L C00E 121.37(18) . . ?
C00S C00L H00L 119.3 . . ?
C00E C00L H00L 119.3 . . ?
C00Y C00M C012 120.4(2) . . ?
C00Y C00M S001 120.03(17) . . ?
C012 C00M S001 119.46(16) . . ?
C00F C00N N00A 126.31(18) . . ?
C00F C00N H00N 116.8 . . ?
N00A C00N H00N 116.8 . . ?
C00I C00O C010 120.6(2) . . ?
C00I C00O H00O 119.7 . . ?
C010 C00O H00O 119.7 . . ?
C00U C00P C00I 120.7(2) . . ?
C00U C00P H00P 119.7 . . ?
C00I C00P H00P 119.7 . . ?
C00X C00Q C00E 121.51(19) . . ?
C00X C00Q H00Q 119.2 . . ?
C00E C00Q H00Q 119.2 . . ?
C00V C00R C011 120.4(2) . . ?
C00V C00R N00A 120.18(19) . . ?
C011 C00R N00A 119.5(2) . . ?
C00T C00S C00L 120.4(2) . . ?
C00T C00S H00S 119.8 . . ?
C00L C00S H00S 119.8 . . ?
C00S C00T C00X 119.24(19) . . ?
C00S C00T H00T 120.4 . . ?
C00X C00T H00T 120.4 . . ?
C015 C00U C00P 120.4(2) . . ?
C015 C00U H00U 119.8 . . ?
C00P C00U H00U 119.8 . . ?
C00R C00V C013 119.6(2) . . ?
C00R C00V H00V 120.2 . . ?
C013 C00V H00V 120.2 . . ?
O003 C00W H00E 109.5 . . ?
O003 C00W H00F 109.5 . . ?
H00E C00W H00F 109.5 . . ?
O003 C00W H00G 109.5 . . ?
H00E C00W H00G 109.5 . . ?
H00F C00W H00G 109.5 . . ?
C00Q C00X C00T 120.4(2) . . ?
C00Q C00X H00X 119.8 . . ?
C00T C00X H00X 119.8 . . ?
C017 C00Y C00M 119.2(2) . . ?
C017 C00Y H00Y 120.4 . . ?
C00M C00Y H00Y 120.4 . . ?
C01A C00Z C01F 109.2(2) . . ?
C01A C00Z C018 108.37(19) . . ?
C01F C00Z C018 109.3(2) . . ?
C01A C00Z Si02 108.23(16) . . ?
C01F C00Z Si02 110.30(17) . . ?
C018 C00Z Si02 111.37(16) . . ?
C015 C010 C00O 120.2(2) . . ?
C015 C010 H010 119.9 . . ?
C00O C010 H010 119.9 . . ?
C00R C011 C01C 118.8(2) . . ?
C00R C011 H011 120.6 . . ?
C01C C011 H011 120.6 . . ?
C019 C012 C00M 119.2(2) . . ?
C019 C012 H012 120.4 . . ?
C00M C012 H012 120.4 . . ?
C01B C013 C00V 120.9(2) . . ?
C01B C013 H013 119.6 . . ?
C00V C013 H013 119.6 . . ?
C017 C014 C019 118.1(2) . . ?
C017 C014 C01G 121.9(3) . . ?
C019 C014 C01G 120.0(3) . . ?
C00U C015 C010 119.7(2) . . ?
C00U C015 H015 120.1 . . ?
C010 C015 H015 120.1 . . ?
O005 C016 H01A 109.5 . . ?
O005 C016 H01B 109.5 . . ?
H01A C016 H01B 109.5 . . ?
O005 C016 H01C 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
C014 C017 C00Y 121.6(2) . . ?
C014 C017 H017 119.2 . . ?
C00Y C017 H017 119.2 . . ?
C00Z C018 H01D 109.5 . . ?
C00Z C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C00Z C018 H01F 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C012 C019 C014 121.4(2) . . ?
C012 C019 H019 119.3 . . ?
C014 C019 H019 119.3 . . ?
C00Z C01A H01G 109.5 . . ?
C00Z C01A H01H 109.5 . . ?
H01G C01A H01H 109.5 . . ?
C00Z C01A H01I 109.5 . . ?
H01G C01A H01I 109.5 . . ?
H01H C01A H01I 109.5 . . ?
C013 C01B C01C 119.8(3) . . ?
C013 C01B H01J 120.1 . . ?
C01C C01B H01J 120.1 . . ?
C01B C01C C011 120.5(2) . . ?
C01B C01C H01K 119.7 . . ?
C011 C01C H01K 119.7 . . ?
Si02 C01D H01L 109.5 . . ?
Si02 C01D H01M 109.5 . . ?
H01L C01D H01M 109.5 . . ?
Si02 C01D H01N 109.5 . . ?
H01L C01D H01N 109.5 . . ?
H01M C01D H01N 109.5 . . ?
Si02 C01E H01O 109.5 . . ?
Si02 C01E H01P 109.5 . . ?
H01O C01E H01P 109.5 . . ?
Si02 C01E H01Q 109.5 . . ?
H01O C01E H01Q 109.5 . . ?
H01P C01E H01Q 109.5 . . ?
C00Z C01F H01R 109.5 . . ?
C00Z C01F H01S 109.5 . . ?
H01R C01F H01S 109.5 . . ?
C00Z C01F H01T 109.5 . . ?
H01R C01F H01T 109.5 . . ?
H01S C01F H01T 109.5 . . ?
C014 C01G H01U 109.5 . . ?
C014 C01G H01V 109.5 . . ?
H01U C01G H01V 109.5 . . ?
C014 C01G H01W 109.5 . . ?
H01U C01G H01W 109.5 . . ?
H01V C01G H01W 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
C01D Si02 O004 C00G -46.29(19) . . . . ?
C01E Si02 O004 C00G 76.12(18) . . . . ?
C00Z Si02 O004 C00G -166.97(16) . . . . ?
O009 S001 N00A C00N 41.00(17) . . . . ?
O008 S001 N00A C00N 171.02(14) . . . . ?
C00M S001 N00A C00N -73.40(15) . . . . ?
O009 S001 N00A C00R -173.57(16) . . . . ?
O008 S001 N00A C00R -43.56(17) . . . . ?
C00M S001 N00A C00R 72.02(16) . . . . ?
C00W O003 C00B O006 5.5(3) . . . . ?
C00W O003 C00B C00C -171.23(15) . . . . ?
O006 C00B C00C C00D 150.56(18) . . . . ?
O003 C00B C00C C00D -32.82(18) . . . . ?
O006 C00B C00C C00G 30.6(2) . . . . ?
O003 C00B C00C C00G -152.82(14) . . . . ?
O006 C00B C00C C00H -92.1(2) . . . . ?
O003 C00B C00C C00H 84.49(16) . . . . ?
C016 O005 C00D O007 -3.0(3) . . . . ?
C016 O005 C00D C00C 176.82(16) . . . . ?
C00B C00C C00D O007 130.84(18) . . . . ?
C00G C00C C00D O007 -109.32(19) . . . . ?
C00H C00C C00D O007 11.7(2) . . . . ?
C00B C00C C00D O005 -49.03(18) . . . . ?
C00G C00C C00D O005 70.81(18) . . . . ?
C00H C00C C00D O005 -168.12(14) . . . . ?
Si02 O004 C00G C00E 78.17(17) . . . . ?
Si02 O004 C00G C00K -45.3(2) . . . . ?
Si02 O004 C00G C00C -164.23(12) . . . . ?
C00L C00E C00G O004 -146.71(16) . . . . ?
C00Q C00E C00G O004 31.9(2) . . . . ?
C00L C00E C00G C00K -25.4(2) . . . . ?
C00Q C00E C00G C00K 153.22(17) . . . . ?
C00L C00E C00G C00C 97.97(19) . . . . ?
C00Q C00E C00G C00C -83.4(2) . . . . ?
C00B C00C C00G O004 53.98(16) . . . . ?
C00D C00C C00G O004 -64.21(17) . . . . ?
C00H C00C C00G O004 176.53(12) . . . . ?
C00B C00C C00G C00E 170.68(14) . . . . ?
C00D C00C C00G C00E 52.49(18) . . . . ?
C00H C00C C00G C00E -66.78(17) . . . . ?
C00B C00C C00G C00K -64.39(18) . . . . ?
C00D C00C C00G C00K 177.42(14) . . . . ?
C00H C00C C00G C00K 58.16(17) . . . . ?
C00N C00F C00H C00I -85.2(2) . . . . ?
C00J C00F C00H C00I 100.90(18) . . . . ?
C00N C00F C00H C00C 147.99(18) . . . . ?
C00J C00F C00H C00C -25.9(2) . . . . ?
C00B C00C C00H C00F 90.20(16) . . . . ?
C00D C00C C00H C00F -152.79(14) . . . . ?
C00G C00C C00H C00F -32.05(18) . . . . ?
C00B C00C C00H C00I -36.44(18) . . . . ?
C00D C00C C00H C00I 80.56(16) . . . . ?
C00G C00C C00H C00I -158.69(14) . . . . ?
C00F C00H C00I C00O 144.53(17) . . . . ?
C00C C00H C00I C00O -88.4(2) . . . . ?
C00F C00H C00I C00P -37.0(2) . . . . ?
C00C C00H C00I C00P 90.0(2) . . . . ?
C00N C00F C00J C00K -116.10(19) . . . . ?
C00H C00F C00J C00K 58.2(2) . . . . ?
C00F C00J C00K C00G -28.7(2) . . . . ?
O004 C00G C00K C00J -143.28(16) . . . . ?
C00E C00G C00K C00J 96.08(19) . . . . ?
C00C C00G C00K C00J -26.9(2) . . . . ?
C00Q C00E C00L C00S 1.1(3) . . . . ?
C00G C00E C00L C00S 179.76(17) . . . . ?
O009 S001 C00M C00Y -24.7(2) . . . . ?
O008 S001 C00M C00Y -157.66(17) . . . . ?
N00A S001 C00M C00Y 88.06(18) . . . . ?
O009 S001 C00M C012 158.95(18) . . . . ?
O008 S001 C00M C012 26.0(2) . . . . ?
N00A S001 C00M C012 -88.32(18) . . . . ?
C00J C00F C00N N00A 169.77(18) . . . . ?
C00H C00F C00N N00A -4.0(3) . . . . ?
C00R N00A C00N C00F 65.0(3) . . . . ?
S001 N00A C00N C00F -151.02(17) . . . . ?
C00P C00I C00O C010 -1.4(3) . . . . ?
C00H C00I C00O C010 177.07(18) . . . . ?
C00O C00I C00P C00U 2.0(3) . . . . ?
C00H C00I C00P C00U -176.54(18) . . . . ?
C00L C00E C00Q C00X 0.2(3) . . . . ?
C00G C00E C00Q C00X -178.54(18) . . . . ?
C00N N00A C00R C00V 38.3(3) . . . . ?
S001 N00A C00R C00V -104.85(19) . . . . ?
C00N N00A C00R C011 -141.7(2) . . . . ?
S001 N00A C00R C011 75.2(2) . . . . ?
C00E C00L C00S C00T -1.5(3) . . . . ?
C00L C00S C00T C00X 0.6(3) . . . . ?
C00I C00P C00U C015 -0.8(3) . . . . ?
C011 C00R C00V C013 0.4(3) . . . . ?
N00A C00R C00V C013 -179.55(19) . . . . ?
C00E C00Q C00X C00T -1.1(3) . . . . ?
C00S C00T C00X C00Q 0.7(3) . . . . ?
C012 C00M C00Y C017 0.5(3) . . . . ?
S001 C00M C00Y C017 -175.82(16) . . . . ?
O004 Si02 C00Z C01A -57.48(16) . . . . ?
C01D Si02 C00Z C01A -178.14(17) . . . . ?
C01E Si02 C00Z C01A 61.12(18) . . . . ?
O004 Si02 C00Z C01F -176.9(2) . . . . ?
C01D Si02 C00Z C01F 62.4(3) . . . . ?
C01E Si02 C00Z C01F -58.3(3) . . . . ?
O004 Si02 C00Z C018 61.54(17) . . . . ?
C01D Si02 C00Z C018 -59.12(19) . . . . ?
C01E Si02 C00Z C018 -179.86(17) . . . . ?
C00I C00O C010 C015 -0.2(3) . . . . ?
C00V C00R C011 C01C 0.5(3) . . . . ?
N00A C00R C011 C01C -179.6(2) . . . . ?
C00Y C00M C012 C019 0.7(3) . . . . ?
S001 C00M C012 C019 177.0(2) . . . . ?
C00R C00V C013 C01B -1.1(4) . . . . ?
C00P C00U C015 C010 -0.9(4) . . . . ?
C00O C010 C015 C00U 1.4(4) . . . . ?
C019 C014 C017 C00Y -0.3(4) . . . . ?
C01G C014 C017 C00Y -179.5(3) . . . . ?
C00M C00Y C017 C014 -0.7(3) . . . . ?
C00M C012 C019 C014 -1.7(4) . . . . ?
C017 C014 C019 C012 1.6(4) . . . . ?
C01G C014 C019 C012 -179.3(3) . . . . ?
C00V C013 C01B C01C 0.9(4) . . . . ?
C013 C01B C01C C011 -0.1(4) . . . . ?
C00R C011 C01C C01B -0.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C00W H00F O006 0.98 2.51 3.365(2) 145.1 3_666

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.043

