# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_2c
_audit_block_doi                 10.5517/cc13cr8h
_database_code_depnum_ccdc_archive 'CCDC 1024186'

_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_publcif_datablock.id            {890b045f-979c-4ab4-9f23-3c2f73a8658d}
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H37 N5 O4 S'
_chemical_formula_sum            'C41 H37 N5 O4 S'
_chemical_formula_weight         695.82

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'
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'
N N 0.0061 0.0033 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   16.2384(11)
_cell_length_b                   7.5985(5)
_cell_length_c                   29.120(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.364(6)
_cell_angle_gamma                90
_cell_volume                     3582.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1512
_cell_measurement_theta_min      3.1541
_cell_measurement_theta_max      29.2297

_exptl_crystal_description       cubic
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93741
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CAPro Agilent Tech,Version 1.171.34.49'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       solid
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            17773
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         29.016
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8128
_reflns_number_gt                3855
_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       'CAPro Agilent Tech,Version 1.171.34.49'
_computing_cell_refinement       'CAPro Agilent Tech,Version 1.171.34.49'
_computing_data_reduction        'CAPro Agilent Tech,Version 1.171.34.49'
_computing_structure_solution    'CAPro Agilent Tech,Version 1.171.34.49'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercurry version 3.5'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0837P)²] 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         8128
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2112
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
S1 S 0.60280(5) -0.33670(11) 0.49750(3) 0.0426(3) Uani 1 1 d . . . . .
O2 O 0.69625(15) 0.0533(3) 0.42164(8) 0.0529(6) Uani 1 1 d . . . . .
O4 O 0.52883(14) -0.2924(3) 0.51882(8) 0.0504(6) Uani 1 1 d . . . . .
O1 O 0.88710(14) -0.2368(3) 0.53000(8) 0.0522(6) Uani 1 1 d . . . . .
O3 O 0.65033(15) -0.4851(3) 0.51413(8) 0.0551(7) Uani 1 1 d . . . . .
N3 N 0.66602(17) -0.1683(3) 0.50064(10) 0.0448(7) Uani 1 1 d . . . . .
N1 N 0.64608(19) -0.0005(4) 0.34572(10) 0.0502(8) Uani 1 1 d . . . . .
N5 N 1.09672(17) -0.2717(4) 0.51080(10) 0.0469(7) Uani 1 1 d . . . . .
N4 N 1.02928(17) -0.2783(3) 0.53658(10) 0.0442(7) Uani 1 1 d . . . . .
C1 C 1.1212(2) -0.2155(4) 0.43084(12) 0.0447(8) Uani 1 1 d . . . . .
N2 N 0.5766(2) 0.0246(4) 0.31606(10) 0.0552(8) Uani 1 1 d . . . . .
C9 C 0.9591(2) -0.2418(4) 0.50971(12) 0.0441(8) Uani 1 1 d . . . . .
C19 C 0.6796(2) 0.1265(4) 0.46540(11) 0.0469(9) Uani 1 1 d . . . . .
H19A H 0.6501 0.2366 0.4604 0.056 Uiso 1 1 calc R U . . .
H19B H 0.7316 0.1521 0.4828 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5768(2) -0.3623(4) 0.43796(11) 0.0411(8) Uani 1 1 d . . . . .
C10 C 0.8158(2) -0.2080(5) 0.49923(12) 0.0501(9) Uani 1 1 d . . . . .
H10A H 0.8057 -0.3088 0.4791 0.060 Uiso 1 1 calc R U . . .
H10B H 0.8232 -0.1047 0.4804 0.060 Uiso 1 1 calc R U . . .
C12 C 1.0398(2) -0.3063(4) 0.58515(12) 0.0456(9) Uani 1 1 d . . . . .
C7 C 1.0664(2) -0.2320(4) 0.46852(12) 0.0424(8) Uani 1 1 d . . . . .
C29 C 0.5217(2) 0.0975(4) 0.34191(12) 0.0493(9) Uani 1 1 d . . . . .
C8 C 0.9801(2) -0.2107(4) 0.46607(12) 0.0494(9) Uani 1 1 d . . . . .
H8 H 0.9452 -0.1819 0.4404 0.059 Uiso 1 1 calc R U . . .
C6 C 1.1970(2) -0.3001(5) 0.43338(13) 0.0522(9) Uani 1 1 d . . . . .
H6 H 1.2126 -0.3695 0.4589 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6294(2) 0.0056(4) 0.49338(12) 0.0478(9) Uani 1 1 d . . . . .
H18A H 0.6230 0.0595 0.5231 0.057 Uiso 1 1 calc R U . . .
H18B H 0.5748 -0.0075 0.4778 0.057 Uiso 1 1 calc R U . . .
C30 C 0.4380(3) 0.1394(4) 0.32195(14) 0.0565(10) Uani 1 1 d . . . . .
C28 C 0.5542(2) 0.1253(4) 0.38763(12) 0.0500(9) Uani 1 1 d . . . . .
H28 H 0.5280 0.1760 0.4116 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4992(2) -0.3206(5) 0.41989(12) 0.0527(9) Uani 1 1 d . . . . .
H22 H 0.4595 -0.2800 0.4388 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7450(2) -0.1816(4) 0.52884(12) 0.0456(8) Uani 1 1 d . . . . .
H11A H 0.7425 -0.2796 0.5500 0.055 Uiso 1 1 calc R U . . .
H11B H 0.7539 -0.0750 0.5468 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6327(2) 0.0614(4) 0.38878(12) 0.0480(9) Uani 1 1 d . . . . .
C027 C 0.7182(2) -0.0727(4) 0.32835(13) 0.0503(9) Uani 1 1 d . . . . .
C20 C 0.6360(2) -0.4260(4) 0.41035(13) 0.0559(10) Uani 1 1 d . . . . .
H20 H 0.6885 -0.4549 0.4230 0.067 Uiso 1 1 calc R U . . .
C13 C 0.9786(2) -0.3827(5) 0.60835(14) 0.0614(11) Uani 1 1 d . . . . .
H13 H 0.9304 -0.4215 0.5923 0.074 Uiso 1 1 calc R U . . .
C2 C 1.0997(3) -0.1133(5) 0.39237(14) 0.0636(11) Uani 1 1 d . . . . .
H2 H 1.0491 -0.0555 0.3899 0.076 Uiso 1 1 calc R U . . .
C24 C 0.5376(3) -0.4025(5) 0.34414(13) 0.0624(11) Uani 1 1 d . . . . .
C032 C 0.7785(3) -0.1574(5) 0.35745(14) 0.0638(11) Uani 1 1 d . . . . .
H032 H 0.7716 -0.1690 0.3887 0.077 Uiso 1 1 calc R U . . .
C5 C 1.2498(2) -0.2829(5) 0.39857(15) 0.0651(11) Uani 1 1 d . . . . .
H5 H 1.3005 -0.3406 0.4008 0.078 Uiso 1 1 calc R U . . .
C15 C 1.0585(3) -0.3462(6) 0.67971(15) 0.0751(13) Uani 1 1 d . . . . .
H15 H 1.0643 -0.3575 0.7116 0.090 Uiso 1 1 calc R U . . .
C35 C 0.4133(3) 0.0955(6) 0.27691(15) 0.0749(13) Uani 1 1 d . . . . .
H35 H 0.4499 0.0378 0.2590 0.090 Uiso 1 1 calc R U . . .
C31 C 0.3819(3) 0.2264(5) 0.34781(16) 0.0724(12) Uani 1 1 d . . . . .
H31 H 0.3977 0.2580 0.3781 0.087 Uiso 1 1 calc R U . . .
C17 C 1.1110(3) -0.2506(6) 0.60905(15) 0.0724(12) Uani 1 1 d . . . . .
H17 H 1.1527 -0.1983 0.5936 0.087 Uiso 1 1 calc R U . . .
C25 C 0.6154(3) -0.4457(5) 0.36368(14) 0.0684(12) Uani 1 1 d . . . . .
H25 H 0.6547 -0.4890 0.3450 0.082 Uiso 1 1 calc R U . . .
C23 C 0.4803(3) -0.3399(5) 0.37236(14) 0.0639(11) Uani 1 1 d . . . . .
H23 H 0.4279 -0.3097 0.3597 0.077 Uiso 1 1 calc R U . . .
C040 C 0.8586(3) -0.2100(6) 0.29278(17) 0.0821(14) Uani 1 1 d . . . . .
H040 H 0.9064 -0.2516 0.2808 0.099 Uiso 1 1 calc R U . . .
C041 C 0.7983(3) -0.1354(6) 0.26474(16) 0.0827(14) Uani 1 1 d . . . . .
H041 H 0.8041 -0.1307 0.2332 0.099 Uiso 1 1 calc R U . . .
C042 C 0.7282(3) -0.0658(5) 0.28198(13) 0.0681(11) Uani 1 1 d . . . . .
H042 H 0.6877 -0.0141 0.2621 0.082 Uiso 1 1 calc R U . . .
C16 C 1.1203(3) -0.2730(6) 0.65641(17) 0.0913(16) Uani 1 1 d . . . . .
H16 H 1.1691 -0.2378 0.6726 0.110 Uiso 1 1 calc R U . . .
C14 C 0.9887(3) -0.4020(6) 0.65548(15) 0.0758(13) Uani 1 1 d . . . . .
H14 H 0.9469 -0.4541 0.6709 0.091 Uiso 1 1 calc R U . . .
C3 C 1.1531(3) -0.0964(6) 0.35746(15) 0.0799(13) Uani 1 1 d . . . . .
H3 H 1.1379 -0.0275 0.3318 0.096 Uiso 1 1 calc R U . . .
C34 C 0.3353(4) 0.1361(7) 0.25836(18) 0.0942(16) Uani 1 1 d . . . . .
H34 H 0.3195 0.1052 0.2281 0.113 Uiso 1 1 calc R U . . .
C4 C 1.2277(3) -0.1809(6) 0.36071(16) 0.0785(13) Uani 1 1 d . . . . .
H4 H 1.2633 -0.1693 0.3374 0.094 Uiso 1 1 calc R U . . .
C33 C 0.2802(3) 0.2224(7) 0.2844(2) 0.0942(17) Uani 1 1 d . . . . .
H33 H 0.2277 0.2506 0.2715 0.113 Uiso 1 1 calc R U . . .
C049 C 0.8487(3) -0.2239(6) 0.33910(16) 0.0737(12) Uani 1 1 d . . . . .
H049 H 0.8893 -0.2784 0.3584 0.088 Uiso 1 1 calc R U . . .
C26 C 0.5154(3) -0.4202(6) 0.29253(14) 0.0933(16) Uani 1 1 d . . . . .
H26A H 0.5620 -0.4655 0.2779 0.140 Uiso 1 1 calc R U . . .
H26B H 0.4695 -0.4993 0.2873 0.140 Uiso 1 1 calc R U . . .
H26C H 0.5006 -0.3069 0.2799 0.140 Uiso 1 1 calc R U . . .
C32 C 0.3035(3) 0.2667(6) 0.3295(2) 0.0922(15) Uani 1 1 d . . . . .
H32 H 0.2665 0.3232 0.3474 0.111 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
S1 O3 1.430(2) . ?
S1 O4 1.434(2) . ?
S1 N3 1.639(3) . ?
S1 C21 1.764(3) . ?
O2 C27 1.354(4) . ?
O2 C19 1.435(4) . ?
O1 C9 1.350(4) . ?
O1 C10 1.426(4) . ?
N3 C18 1.458(4) . ?
N3 C11 1.472(4) . ?
N1 C27 1.372(4) . ?
N1 N2 1.381(4) . ?
N1 C027 1.420(5) . ?
N5 C7 1.325(4) . ?
N5 N4 1.375(4) . ?
N4 C9 1.361(4) . ?
N4 C12 1.428(4) . ?
C1 C2 1.385(5) . ?
C1 C6 1.386(5) . ?
C1 C7 1.470(5) . ?
N2 C29 1.330(4) . ?
C9 C8 1.361(5) . ?
C19 C18 1.508(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C21 C22 1.366(5) . ?
C21 C20 1.385(4) . ?
C10 C11 1.503(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C17 1.370(5) . ?
C12 C13 1.372(5) . ?
C7 C8 1.407(5) . ?
C29 C28 1.410(5) . ?
C29 C30 1.473(5) . ?
C8 H8 0.9300 . ?
C6 C5 1.383(5) . ?
C6 H6 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C30 C35 1.383(5) . ?
C30 C31 1.392(6) . ?
C28 C27 1.362(5) . ?
C28 H28 0.9300 . ?
C22 C23 1.402(5) . ?
C22 H22 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C027 C042 1.373(5) . ?
C027 C032 1.402(5) . ?
C20 C25 1.383(5) . ?
C20 H20 0.9300 . ?
C13 C14 1.377(5) . ?
C13 H13 0.9300 . ?
C2 C3 1.391(5) . ?
C2 H2 0.9300 . ?
C24 C23 1.373(5) . ?
C24 C25 1.385(6) . ?
C24 C26 1.525(5) . ?
C032 C049 1.390(6) . ?
C032 H032 0.9300 . ?
C5 C4 1.373(6) . ?
C5 H5 0.9300 . ?
C15 C14 1.357(6) . ?
C15 C16 1.372(6) . ?
C15 H15 0.9300 . ?
C35 C34 1.373(6) . ?
C35 H35 0.9300 . ?
C31 C32 1.376(6) . ?
C31 H31 0.9300 . ?
C17 C16 1.386(6) . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C23 H23 0.9300 . ?
C040 C041 1.351(6) . ?
C040 C049 1.375(6) . ?
C040 H040 0.9300 . ?
C041 C042 1.384(6) . ?
C041 H041 0.9300 . ?
C042 H042 0.9300 . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C3 C4 1.368(6) . ?
C3 H3 0.9300 . ?
C34 C33 1.381(7) . ?
C34 H34 0.9300 . ?
C4 H4 0.9300 . ?
C33 C32 1.381(6) . ?
C33 H33 0.9300 . ?
C049 H049 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O4 119.16(15) . . ?
O3 S1 N3 106.09(14) . . ?
O4 S1 N3 109.53(14) . . ?
O3 S1 C21 109.17(15) . . ?
O4 S1 C21 107.82(16) . . ?
N3 S1 C21 104.06(15) . . ?
C27 O2 C19 115.2(3) . . ?
C9 O1 C10 114.7(3) . . ?
C18 N3 C11 118.1(3) . . ?
C18 N3 S1 116.9(2) . . ?
C11 N3 S1 119.5(2) . . ?
C27 N1 N2 110.2(3) . . ?
C27 N1 C027 130.5(3) . . ?
N2 N1 C027 119.1(3) . . ?
C7 N5 N4 105.1(3) . . ?
C9 N4 N5 110.2(3) . . ?
C9 N4 C12 129.2(3) . . ?
N5 N4 C12 120.4(3) . . ?
C2 C1 C6 118.1(3) . . ?
C2 C1 C7 121.5(3) . . ?
C6 C1 C7 120.4(3) . . ?
C29 N2 N1 104.7(3) . . ?
O1 C9 N4 118.0(3) . . ?
O1 C9 C8 133.7(3) . . ?
N4 C9 C8 108.3(3) . . ?
O2 C19 C18 112.9(3) . . ?
O2 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
O2 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 S1 119.8(3) . . ?
C20 C21 S1 119.0(3) . . ?
O1 C10 C11 106.3(3) . . ?
O1 C10 H10A 110.5 . . ?
C11 C10 H10A 110.5 . . ?
O1 C10 H10B 110.5 . . ?
C11 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
C17 C12 C13 119.7(4) . . ?
C17 C12 N4 119.4(3) . . ?
C13 C12 N4 121.0(3) . . ?
N5 C7 C8 111.8(3) . . ?
N5 C7 C1 120.7(3) . . ?
C8 C7 C1 127.5(3) . . ?
N2 C29 C28 112.2(3) . . ?
N2 C29 C30 120.3(3) . . ?
C28 C29 C30 127.5(4) . . ?
C9 C8 C7 104.6(3) . . ?
C9 C8 H8 127.7 . . ?
C7 C8 H8 127.7 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
N3 C18 C19 113.5(3) . . ?
N3 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N3 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C35 C30 C31 118.2(4) . . ?
C35 C30 C29 120.9(4) . . ?
C31 C30 C29 120.8(4) . . ?
C27 C28 C29 104.6(3) . . ?
C27 C28 H28 127.7 . . ?
C29 C28 H28 127.7 . . ?
C21 C22 C23 118.8(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
N3 C11 C10 111.2(3) . . ?
N3 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O2 C27 C28 134.0(3) . . ?
O2 C27 N1 117.7(3) . . ?
C28 C27 N1 108.2(3) . . ?
C042 C027 C032 118.8(4) . . ?
C042 C027 N1 119.9(4) . . ?
C032 C027 N1 121.3(3) . . ?
C25 C20 C21 118.8(4) . . ?
C25 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C1 C2 C3 120.7(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C23 C24 C25 118.4(4) . . ?
C23 C24 C26 120.0(4) . . ?
C25 C24 C26 121.6(4) . . ?
C049 C032 C027 119.3(4) . . ?
C049 C032 H032 120.3 . . ?
C027 C032 H032 120.3 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C14 C15 C16 118.9(4) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C34 C35 C30 120.7(5) . . ?
C34 C35 H35 119.6 . . ?
C30 C35 H35 119.6 . . ?
C32 C31 C30 121.3(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C12 C17 C16 119.5(4) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C20 C25 C24 121.5(4) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C24 C23 C22 121.3(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C041 C040 C049 119.4(5) . . ?
C041 C040 H040 120.3 . . ?
C049 C040 H040 120.3 . . ?
C040 C041 C042 121.3(4) . . ?
C040 C041 H041 119.3 . . ?
C042 C041 H041 119.3 . . ?
C027 C042 C041 120.3(4) . . ?
C027 C042 H042 119.9 . . ?
C041 C042 H042 119.9 . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C35 C34 C33 120.5(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C040 C049 C032 120.7(4) . . ?
C040 C049 H049 119.7 . . ?
C032 C049 H049 119.7 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 C32 C33 119.5(5) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?

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
O3 S1 N3 C18 -169.4(2) . . . . ?
O4 S1 N3 C18 -39.6(3) . . . . ?
C21 S1 N3 C18 75.5(3) . . . . ?
O3 S1 N3 C11 -15.9(3) . . . . ?
O4 S1 N3 C11 113.9(3) . . . . ?
C21 S1 N3 C11 -131.0(3) . . . . ?
C7 N5 N4 C9 -0.3(3) . . . . ?
C7 N5 N4 C12 -175.6(3) . . . . ?
C27 N1 N2 C29 -1.4(4) . . . . ?
C027 N1 N2 C29 -178.2(3) . . . . ?
C10 O1 C9 N4 -176.5(3) . . . . ?
C10 O1 C9 C8 6.4(6) . . . . ?
N5 N4 C9 O1 -177.8(3) . . . . ?
C12 N4 C9 O1 -3.0(5) . . . . ?
N5 N4 C9 C8 -0.1(4) . . . . ?
C12 N4 C9 C8 174.8(3) . . . . ?
C27 O2 C19 C18 78.2(4) . . . . ?
O3 S1 C21 C22 138.0(3) . . . . ?
O4 S1 C21 C22 7.2(3) . . . . ?
N3 S1 C21 C22 -109.1(3) . . . . ?
O3 S1 C21 C20 -41.6(3) . . . . ?
O4 S1 C21 C20 -172.4(2) . . . . ?
N3 S1 C21 C20 71.3(3) . . . . ?
C9 O1 C10 C11 -172.2(3) . . . . ?
C9 N4 C12 C17 -145.5(4) . . . . ?
N5 N4 C12 C17 28.9(5) . . . . ?
C9 N4 C12 C13 32.4(5) . . . . ?
N5 N4 C12 C13 -153.2(3) . . . . ?
N4 N5 C7 C8 0.5(4) . . . . ?
N4 N5 C7 C1 -179.3(3) . . . . ?
C2 C1 C7 N5 -155.0(3) . . . . ?
C6 C1 C7 N5 23.8(5) . . . . ?
C2 C1 C7 C8 25.1(5) . . . . ?
C6 C1 C7 C8 -156.0(3) . . . . ?
N1 N2 C29 C28 1.6(4) . . . . ?
N1 N2 C29 C30 -178.3(3) . . . . ?
O1 C9 C8 C7 177.6(4) . . . . ?
N4 C9 C8 C7 0.4(4) . . . . ?
N5 C7 C8 C9 -0.6(4) . . . . ?
C1 C7 C8 C9 179.3(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C7 C1 C6 C5 -178.8(3) . . . . ?
C11 N3 C18 C19 66.0(4) . . . . ?
S1 N3 C18 C19 -140.1(2) . . . . ?
O2 C19 C18 N3 55.3(4) . . . . ?
N2 C29 C30 C35 3.5(5) . . . . ?
C28 C29 C30 C35 -176.4(4) . . . . ?
N2 C29 C30 C31 -175.7(3) . . . . ?
C28 C29 C30 C31 4.4(6) . . . . ?
N2 C29 C28 C27 -1.2(4) . . . . ?
C30 C29 C28 C27 178.7(3) . . . . ?
C20 C21 C22 C23 -1.2(5) . . . . ?
S1 C21 C22 C23 179.2(3) . . . . ?
C18 N3 C11 C10 -103.3(3) . . . . ?
S1 N3 C11 C10 103.5(3) . . . . ?
O1 C10 C11 N3 -174.3(3) . . . . ?
C19 O2 C27 C28 0.2(5) . . . . ?
C19 O2 C27 N1 177.5(3) . . . . ?
C29 C28 C27 O2 177.8(4) . . . . ?
C29 C28 C27 N1 0.3(4) . . . . ?
N2 N1 C27 O2 -177.3(3) . . . . ?
C027 N1 C27 O2 -1.0(5) . . . . ?
N2 N1 C27 C28 0.7(4) . . . . ?
C027 N1 C27 C28 177.0(3) . . . . ?
C27 N1 C027 C042 -155.7(4) . . . . ?
N2 N1 C027 C042 20.3(5) . . . . ?
C27 N1 C027 C032 26.7(5) . . . . ?
N2 N1 C027 C032 -157.3(3) . . . . ?
C22 C21 C20 C25 0.5(5) . . . . ?
S1 C21 C20 C25 -179.9(3) . . . . ?
C17 C12 C13 C14 0.5(6) . . . . ?
N4 C12 C13 C14 -177.4(3) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C7 C1 C2 C3 178.7(3) . . . . ?
C042 C027 C032 C049 3.3(6) . . . . ?
N1 C027 C032 C049 -179.1(3) . . . . ?
C1 C6 C5 C4 0.0(6) . . . . ?
C31 C30 C35 C34 -0.3(6) . . . . ?
C29 C30 C35 C34 -179.5(4) . . . . ?
C35 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C32 179.8(4) . . . . ?
C13 C12 C17 C16 0.2(6) . . . . ?
N4 C12 C17 C16 178.1(4) . . . . ?
C21 C20 C25 C24 0.4(6) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C26 C24 C25 C20 178.6(3) . . . . ?
C25 C24 C23 C22 -0.4(6) . . . . ?
C26 C24 C23 C22 -179.4(3) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C049 C040 C041 C042 2.8(7) . . . . ?
C032 C027 C042 C041 -2.5(6) . . . . ?
N1 C027 C042 C041 179.8(4) . . . . ?
C040 C041 C042 C027 -0.6(7) . . . . ?
C14 C15 C16 C17 2.1(8) . . . . ?
C12 C17 C16 C15 -1.5(7) . . . . ?
C16 C15 C14 C13 -1.3(7) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C30 C35 C34 C33 0.3(8) . . . . ?
C2 C3 C4 C5 0.1(7) . . . . ?
C6 C5 C4 C3 -0.1(7) . . . . ?
C35 C34 C33 C32 -0.6(8) . . . . ?
C041 C040 C049 C032 -1.9(7) . . . . ?
C027 C032 C049 C040 -1.1(6) . . . . ?
C30 C31 C32 C33 -1.0(7) . . . . ?
C34 C33 C32 C31 1.0(8) . . . . ?

_refine_diff_density_max         0.718
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.054


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

####################################################################### 
# 
# 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_2b
_audit_block_doi                 10.5517/cc13cr9j
_database_code_depnum_ccdc_archive 'CCDC 1024187'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-28 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         'C27 H29 N5 O4 S'
_chemical_formula_sum            'C27 H29 N5 O4 S'
_chemical_formula_weight         519.61

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'
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'
N N 0.0061 0.0033 '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                   7.2941(9)
_cell_length_b                   7.3475(10)
_cell_length_c                   25.047(3)
_cell_angle_alpha                85.954(10)
_cell_angle_beta                 85.943(10)
_cell_angle_gamma                82.508(11)
_cell_volume                     1325.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1147
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      29.1

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.41
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            13122
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.172
_diffrn_reflns_theta_max         29.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.707
_diffrn_measured_fraction_theta_full 25.24
_diffrn_reflns_Laue_measured_fraction_max 0.707
_diffrn_reflns_Laue_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.707
_diffrn_reflns_point_group_measured_fraction_full 0.863
_reflns_number_total             4991
_reflns_number_gt                2537
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    SHELXL-2013
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercurry version 3.5'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0893P)²+0.2129P] 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         4991
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1439
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
S1 S 0.4375(2) -0.15800(15) 0.77634(5) 0.0561(4) Uani 1 1 d . . . . .
O1 O 0.6269(5) -0.2111(4) 0.75927(14) 0.0720(11) Uani 1 1 d . . . . .
O4 O 0.2906(5) -0.1628(4) 0.96593(12) 0.0582(9) Uani 1 1 d . . . . .
O3 O 0.6623(5) 0.3152(5) 0.65744(14) 0.0754(11) Uani 1 1 d . . . . .
N3 N 0.3627(5) 0.3321(5) 0.69336(14) 0.0462(9) Uani 1 1 d . . . . .
N1 N 0.4149(5) 0.0532(4) 0.79453(13) 0.0471(9) Uani 1 1 d . . . . .
N2 N 0.3516(5) 0.1323(4) 0.94272(12) 0.0400(8) Uani 1 1 d . . . . .
C18 C 0.1956(6) 0.0647(5) 1.02748(15) 0.0410(10) Uani 1 1 d . . . . .
C21 C 0.3041(7) -0.1557(6) 0.72049(16) 0.0474(11) Uani 1 1 d . . . . .
C20 C 0.2783(6) -0.0022(5) 0.97797(16) 0.0409(10) Uani 1 1 d . . . . .
N5 N 0.0898(6) -0.1860(6) 1.09663(17) 0.0672(12) Uani 1 1 d . . . . .
C15 C 0.2501(6) 0.3721(5) 1.00068(16) 0.0447(11) Uani 1 1 d . . . . .
H15 H 0.2367 0.4964 1.0072 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1770(6) 0.2466(5) 1.03917(16) 0.0456(11) Uani 1 1 d . . . . .
C14 C 0.3394(6) 0.3146(5) 0.95443(16) 0.0432(10) Uani 1 1 d . . . . .
C7 C 0.1794(7) 0.3351(6) 0.68793(19) 0.0521(12) Uani 1 1 d . . . . .
O2 O 0.3530(6) -0.2648(4) 0.81898(13) 0.0756(11) Uani 1 1 d . . . . .
C9 C 0.4402(7) 0.3565(6) 0.74500(18) 0.0513(12) Uani 1 1 d . . . . .
H9A H 0.3405 0.4044 0.7699 0.062 Uiso 1 1 calc R U . . .
H9B H 0.5267 0.4468 0.7393 0.062 Uiso 1 1 calc R U . . .
C12 C 0.4437(6) 0.0660(6) 0.89194(15) 0.0457(11) Uani 1 1 d . . . . .
H12A H 0.4867 -0.0643 0.8970 0.055 Uiso 1 1 calc R U . . .
H12B H 0.5510 0.1297 0.8826 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5379(7) 0.1818(6) 0.76970(17) 0.0505(11) Uani 1 1 d . . . . .
H10A H 0.6184 0.1205 0.7422 0.061 Uiso 1 1 calc R U . . .
H10B H 0.6157 0.2128 0.7967 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3150(6) 0.0967(5) 0.84602(15) 0.0427(10) Uani 1 1 d . . . . .
H11A H 0.2165 0.0198 0.8531 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2591 0.2240 0.8439 0.051 Uiso 1 1 calc R U . . .
C26 C 0.1161(8) -0.1423(6) 0.72809(19) 0.0611(14) Uani 1 1 d . . . . .
H26 H 0.0590 -0.1291 0.7622 0.073 Uiso 1 1 calc R U . . .
C8 C 0.0427(7) 0.3543(7) 0.7352(2) 0.0675(14) Uani 1 1 d . . . . .
H8A H -0.0801 0.3537 0.7238 0.101 Uiso 1 1 calc R U . . .
H8B H 0.0703 0.2534 0.7611 0.101 Uiso 1 1 calc R U . . .
H8C H 0.0501 0.4680 0.7511 0.101 Uiso 1 1 calc R U . . .
C2 C 0.4219(7) 0.3008(6) 0.59873(18) 0.0561(12) Uani 1 1 d . . . . .
C22 C 0.3887(7) -0.1788(6) 0.66968(18) 0.0565(13) Uani 1 1 d . . . . .
H22 H 0.5171 -0.1898 0.6645 0.068 Uiso 1 1 calc R U . . .
C17 C 0.0859(8) 0.3123(6) 1.09142(18) 0.0666(15) Uani 1 1 d . . . . .
H17A H 0.0864 0.4428 1.0919 0.100 Uiso 1 1 calc R U . . .
H17B H -0.0396 0.2846 1.0950 0.100 Uiso 1 1 calc R U . . .
H17C H 0.1527 0.2514 1.1207 0.100 Uiso 1 1 calc R U . . .
C13 C 0.4295(7) 0.4433(5) 0.91449(18) 0.0575(13) Uani 1 1 d . . . . .
H13A H 0.4851 0.3767 0.8846 0.086 Uiso 1 1 calc R U . . .
H13B H 0.3378 0.5399 0.9021 0.086 Uiso 1 1 calc R U . . .
H13C H 0.5232 0.4954 0.9313 0.086 Uiso 1 1 calc R U . . .
C19 C 0.1330(6) -0.0737(6) 1.06550(17) 0.0463(11) Uani 1 1 d . . . . .
C23 C 0.2808(9) -0.1854(7) 0.62681(19) 0.0671(15) Uani 1 1 d . . . . .
H23 H 0.3378 -0.1996 0.5927 0.080 Uiso 1 1 calc R U . . .
C4 C 0.1693(9) 0.2817(9) 0.5383(2) 0.094(2) Uani 1 1 d . . . . .
H4A H 0.0373 0.2824 0.5422 0.141 Uiso 1 1 calc R U . . .
H4B H 0.1986 0.3835 0.5145 0.141 Uiso 1 1 calc R U . . .
H4C H 0.2254 0.1687 0.5238 0.141 Uiso 1 1 calc R U . . .
C3 C 0.2429(8) 0.2983(7) 0.5928(2) 0.0589(13) Uani 1 1 d . . . . .
C24 C 0.0932(9) -0.1717(7) 0.6335(2) 0.0663(15) Uani 1 1 d . . . . .
C6 C 0.1172(7) 0.3178(6) 0.6380(2) 0.0589(13) Uani 1 1 d . . . . .
H6 H -0.0089 0.3191 0.6341 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4983(8) 0.3153(6) 0.64992(18) 0.0522(12) Uani 1 1 d . . . . .
C1 C 0.5604(8) 0.2779(9) 0.5547(2) 0.0778(16) Uani 1 1 d . . . . .
N4 N 0.6661(9) 0.2618(10) 0.5189(2) 0.126(2) Uani 1 1 d . . . . .
C25 C 0.0104(8) -0.1486(7) 0.6842(2) 0.0690(15) Uani 1 1 d . . . . .
H25 H -0.1181 -0.1370 0.6892 0.083 Uiso 1 1 calc R U . . .
C27 C -0.0263(9) -0.1833(9) 0.5869(2) 0.102(2) Uani 1 1 d . . . . .
H27A H -0.1544 -0.1707 0.5995 0.153 Uiso 1 1 calc R U . . .
H27B H -0.0064 -0.0864 0.5602 0.153 Uiso 1 1 calc R U . . .
H27C H 0.0064 -0.3001 0.5715 0.153 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
S1 O1 1.429(4) . ?
S1 O2 1.432(3) . ?
S1 N1 1.632(3) . ?
S1 C21 1.758(4) . ?
O4 C20 1.229(4) . ?
O3 C5 1.224(6) . ?
N3 C7 1.351(6) . ?
N3 C5 1.418(5) . ?
N3 C9 1.479(5) . ?
N1 C10 1.465(5) . ?
N1 C11 1.470(5) . ?
N2 C14 1.381(5) . ?
N2 C20 1.411(5) . ?
N2 C12 1.479(5) . ?
C18 C16 1.376(5) . ?
C18 C20 1.430(5) . ?
C18 C19 1.440(6) . ?
C21 C26 1.362(6) . ?
C21 C22 1.386(5) . ?
N5 C19 1.153(6) . ?
C15 C14 1.355(5) . ?
C15 C16 1.412(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.506(5) . ?
C14 C13 1.504(6) . ?
C7 C6 1.381(7) . ?
C7 C8 1.496(6) . ?
C9 C10 1.500(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C11 1.521(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C26 C25 1.393(7) . ?
C26 H26 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C2 C3 1.327(7) . ?
C2 C1 1.445(7) . ?
C2 C5 1.450(7) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C23 C24 1.358(7) . ?
C23 H23 0.9300 . ?
C4 C3 1.518(7) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3 C6 1.409(6) . ?
C24 C25 1.380(7) . ?
C24 C27 1.519(7) . ?
C6 H6 0.9300 . ?
C1 N4 1.143(7) . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
O1 S1 O2 119.1(2) . . ?
O1 S1 N1 108.8(2) . . ?
O2 S1 N1 106.85(19) . . ?
O1 S1 C21 107.8(2) . . ?
O2 S1 C21 107.2(2) . . ?
N1 S1 C21 106.51(19) . . ?
C7 N3 C5 123.6(4) . . ?
C7 N3 C9 122.9(4) . . ?
C5 N3 C9 113.4(4) . . ?
C10 N1 C11 118.3(3) . . ?
C10 N1 S1 120.0(3) . . ?
C11 N1 S1 119.0(3) . . ?
C14 N2 C20 122.7(3) . . ?
C14 N2 C12 121.6(3) . . ?
C20 N2 C12 115.7(3) . . ?
C16 C18 C20 123.7(4) . . ?
C16 C18 C19 121.3(4) . . ?
C20 C18 C19 115.0(3) . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 S1 119.2(3) . . ?
C22 C21 S1 120.6(4) . . ?
O4 C20 N2 120.8(4) . . ?
O4 C20 C18 124.8(4) . . ?
N2 C20 C18 114.4(3) . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C18 C16 C15 117.7(4) . . ?
C18 C16 C17 122.1(4) . . ?
C15 C16 C17 120.2(4) . . ?
C15 C14 N2 120.2(4) . . ?
C15 C14 C13 122.1(4) . . ?
N2 C14 C13 117.6(3) . . ?
N3 C7 C6 119.5(4) . . ?
N3 C7 C8 121.2(4) . . ?
C6 C7 C8 119.3(5) . . ?
N3 C9 C10 113.3(3) . . ?
N3 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N3 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
N2 C12 C11 112.2(3) . . ?
N2 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C10 C9 114.6(4) . . ?
N1 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
N1 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
N1 C11 C12 111.5(4) . . ?
N1 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 C5 123.7(5) . . ?
C1 C2 C5 113.7(5) . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N5 C19 C18 177.3(5) . . ?
C24 C23 C22 121.4(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C3 C6 119.0(5) . . ?
C2 C3 C4 121.9(5) . . ?
C6 C3 C4 119.1(5) . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 C27 121.8(5) . . ?
C25 C24 C27 119.6(6) . . ?
C7 C6 C3 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C3 C6 H6 119.7 . . ?
O3 C5 N3 120.4(4) . . ?
O3 C5 C2 126.0(4) . . ?
N3 C5 C2 113.6(4) . . ?
N4 C1 C2 178.0(7) . . ?
C24 C25 C26 121.0(5) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O1 S1 N1 C10 29.2(4) . . . . ?
O2 S1 N1 C10 158.9(3) . . . . ?
C21 S1 N1 C10 -86.8(4) . . . . ?
O1 S1 N1 C11 -131.7(3) . . . . ?
O2 S1 N1 C11 -2.0(4) . . . . ?
C21 S1 N1 C11 112.3(3) . . . . ?
O1 S1 C21 C26 168.1(3) . . . . ?
O2 S1 C21 C26 38.8(4) . . . . ?
N1 S1 C21 C26 -75.3(4) . . . . ?
O1 S1 C21 C22 -7.9(4) . . . . ?
O2 S1 C21 C22 -137.2(4) . . . . ?
N1 S1 C21 C22 108.7(4) . . . . ?
C14 N2 C20 O4 179.4(4) . . . . ?
C12 N2 C20 O4 -0.7(6) . . . . ?
C14 N2 C20 C18 -1.9(5) . . . . ?
C12 N2 C20 C18 178.0(4) . . . . ?
C16 C18 C20 O4 -177.4(4) . . . . ?
C19 C18 C20 O4 3.2(6) . . . . ?
C16 C18 C20 N2 4.0(6) . . . . ?
C19 C18 C20 N2 -175.4(3) . . . . ?
C20 C18 C16 C15 -2.4(6) . . . . ?
C19 C18 C16 C15 177.0(4) . . . . ?
C20 C18 C16 C17 178.9(4) . . . . ?
C19 C18 C16 C17 -1.8(7) . . . . ?
C14 C15 C16 C18 -1.6(6) . . . . ?
C14 C15 C16 C17 177.2(4) . . . . ?
C16 C15 C14 N2 3.6(7) . . . . ?
C16 C15 C14 C13 -175.8(4) . . . . ?
C20 N2 C14 C15 -1.8(6) . . . . ?
C12 N2 C14 C15 178.3(4) . . . . ?
C20 N2 C14 C13 177.7(4) . . . . ?
C12 N2 C14 C13 -2.2(6) . . . . ?
C5 N3 C7 C6 1.2(6) . . . . ?
C9 N3 C7 C6 177.7(4) . . . . ?
C5 N3 C7 C8 -179.6(4) . . . . ?
C9 N3 C7 C8 -3.1(6) . . . . ?
C7 N3 C9 C10 107.0(5) . . . . ?
C5 N3 C9 C10 -76.2(5) . . . . ?
C14 N2 C12 C11 -83.7(5) . . . . ?
C20 N2 C12 C11 96.4(4) . . . . ?
C11 N1 C10 C9 -74.1(5) . . . . ?
S1 N1 C10 C9 124.9(3) . . . . ?
N3 C9 C10 N1 -75.4(5) . . . . ?
C10 N1 C11 C12 -73.8(5) . . . . ?
S1 N1 C11 C12 87.4(4) . . . . ?
N2 C12 C11 N1 172.4(3) . . . . ?
C22 C21 C26 C25 -1.2(7) . . . . ?
S1 C21 C26 C25 -177.2(4) . . . . ?
C26 C21 C22 C23 0.9(7) . . . . ?
S1 C21 C22 C23 176.9(4) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
C1 C2 C3 C6 178.7(5) . . . . ?
C5 C2 C3 C6 2.5(8) . . . . ?
C1 C2 C3 C4 -3.4(8) . . . . ?
C5 C2 C3 C4 -179.6(5) . . . . ?
C22 C23 C24 C25 0.8(8) . . . . ?
C22 C23 C24 C27 -178.5(5) . . . . ?
N3 C7 C6 C3 -0.4(7) . . . . ?
C8 C7 C6 C3 -179.6(4) . . . . ?
C2 C3 C6 C7 -1.4(7) . . . . ?
C4 C3 C6 C7 -179.4(5) . . . . ?
C7 N3 C5 O3 179.3(4) . . . . ?
C9 N3 C5 O3 2.5(6) . . . . ?
C7 N3 C5 C2 -0.2(6) . . . . ?
C9 N3 C5 C2 -177.0(4) . . . . ?
C3 C2 C5 O3 178.8(5) . . . . ?
C1 C2 C5 O3 2.3(7) . . . . ?
C3 C2 C5 N3 -1.7(7) . . . . ?
C1 C2 C5 N3 -178.2(4) . . . . ?
C23 C24 C25 C26 -1.0(8) . . . . ?
C27 C24 C25 C26 178.3(5) . . . . ?
C21 C26 C25 C24 1.3(8) . . . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_2d
_audit_block_doi                 10.5517/cc13crbk
_database_code_depnum_ccdc_archive 'CCDC 1024188'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-28 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         'C27 H23 N3 O6 S'
_chemical_formula_sum            'C27 H23 N3 O6 S'
_chemical_formula_weight         517.54

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'
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'
N N 0.0061 0.0033 '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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   15.8185(17)
_cell_length_b                   7.3892(7)
_cell_length_c                   21.053(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.893(10)
_cell_angle_gamma                90
_cell_volume                     2457.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1672
_cell_measurement_theta_min      2.9161
_cell_measurement_theta_max      29.1610

_exptl_crystal_description       Cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.41
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            11728
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.922
_diffrn_reflns_theta_max         29.226
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measured_fraction_theta_full 25.24
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6666
_reflns_number_gt                2887
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    SHELXL-2013
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercurry version 3.5'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0471P)²+0.4250P] 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         5601
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
S1 S 1.01602(5) 0.09664(11) 0.19502(3) 0.0595(2) Uani 1 1 d . . . . .
O3 O 0.80006(16) 0.0010(3) 0.05334(12) 0.0959(8) Uani 1 1 d . . . . .
O6 O 0.88219(14) -0.1758(3) 0.36868(10) 0.0811(7) Uani 1 1 d . . . . .
N2 N 0.95664(14) 0.0909(3) 0.37380(10) 0.0522(6) Uani 1 1 d . . . . .
O2 O 1.05958(14) 0.2662(3) 0.19425(10) 0.0792(7) Uani 1 1 d . . . . .
O4 O 0.82911(14) 0.5222(3) 0.16600(10) 0.0737(6) Uani 1 1 d . . . . .
N3 N 0.92813(14) 0.1278(3) 0.23013(10) 0.0538(6) Uani 1 1 d . . . . .
O5 O 1.05900(15) 0.3046(3) 0.39772(10) 0.0784(7) Uani 1 1 d . . . . .
O1 O 0.99553(14) 0.0054(3) 0.13672(9) 0.0824(7) Uani 1 1 d . . . . .
N1 N 0.81306(14) 0.2364(3) 0.12388(11) 0.0552(6) Uani 1 1 d . . . . .
C1 C 0.83424(17) 0.4179(4) 0.12223(14) 0.0541(7) Uani 1 1 d . . . . .
C16 C 1.01870(16) -0.1498(3) 0.42585(11) 0.0431(6) Uani 1 1 d . . . . .
C12 C 0.8951(2) 0.2094(4) 0.34135(13) 0.0669(8) Uani 1 1 d . . . . .
H12A H 0.8860 0.3143 0.3678 0.080 Uiso 1 1 calc R U . . .
H12B H 0.8416 0.1458 0.3356 0.080 Uiso 1 1 calc R U . . .
C15 C 1.07115(16) -0.0039(3) 0.43593(11) 0.0431(6) Uani 1 1 d . . . . .
C20 C 1.14611(18) -0.0193(4) 0.47237(13) 0.0586(8) Uani 1 1 d . . . . .
H20 H 1.1820 0.0793 0.4792 0.070 Uiso 1 1 calc R U . . .
C17 C 1.03872(19) -0.3162(4) 0.45109(13) 0.0564(7) Uani 1 1 d . . . . .
H17 H 1.0032 -0.4153 0.4441 0.068 Uiso 1 1 calc R U . . .
C2 C 0.86129(18) 0.4533(4) 0.05697(14) 0.0557(7) Uani 1 1 d . . . . .
C25 C 1.1808(2) -0.2890(5) 0.31519(14) 0.0624(8) Uani 1 1 d . . . . .
C3 C 0.88889(19) 0.6108(4) 0.02995(16) 0.0703(9) Uani 1 1 d . . . . .
H3 H 0.8948 0.7169 0.0535 0.084 Uiso 1 1 calc R U . . .
C14 C 0.94375(18) -0.0915(4) 0.38670(12) 0.0523(7) Uani 1 1 d . . . . .
C18 C 1.1134(2) -0.3314(4) 0.48715(13) 0.0634(8) Uani 1 1 d . . . . .
H18 H 1.1288 -0.4431 0.5045 0.076 Uiso 1 1 calc R U . . .
C11 C 0.9229(2) 0.2722(4) 0.27706(13) 0.0626(8) Uani 1 1 d . . . . .
H11A H 0.8833 0.3630 0.2606 0.075 Uiso 1 1 calc R U . . .
H11B H 0.9779 0.3294 0.2828 0.075 Uiso 1 1 calc R U . . .
C13 C 1.03291(19) 0.1524(4) 0.40191(13) 0.0526(7) Uani 1 1 d . . . . .
C9 C 0.78363(19) 0.1431(4) 0.17898(15) 0.0673(9) Uani 1 1 d . . . . .
H9A H 0.7358 0.0672 0.1661 0.081 Uiso 1 1 calc R U . . .
H9B H 0.7645 0.2313 0.2092 0.081 Uiso 1 1 calc R U . . .
C21 C 1.14741(19) 0.0114(4) 0.27895(13) 0.0596(8) Uani 1 1 d . . . . .
H21 H 1.1603 0.1342 0.2791 0.072 Uiso 1 1 calc R U . . .
C6 C 0.8721(2) 0.2916(6) -0.04116(17) 0.0874(11) Uani 1 1 d . . . . .
H6 H 0.8673 0.1854 -0.0648 0.105 Uiso 1 1 calc R U . . .
C19 C 1.16538(19) -0.1857(4) 0.49803(14) 0.0646(8) Uani 1 1 d . . . . .
H19 H 1.2148 -0.1997 0.5234 0.078 Uiso 1 1 calc R U . . .
C22 C 1.07844(17) -0.0513(4) 0.24312(12) 0.0498(7) Uani 1 1 d . . . . .
C7 C 0.85261(19) 0.2961(4) 0.02251(15) 0.0622(8) Uani 1 1 d . . . . .
C10 C 0.85258(19) 0.0263(4) 0.21120(14) 0.0637(8) Uani 1 1 d . . . . .
H10A H 0.8305 -0.0301 0.2485 0.076 Uiso 1 1 calc R U . . .
H10B H 0.8676 -0.0693 0.1823 0.076 Uiso 1 1 calc R U . . .
C5 C 0.8988(2) 0.4507(7) -0.06793(18) 0.0959(12) Uani 1 1 d . . . . .
H5 H 0.9112 0.4519 -0.1106 0.115 Uiso 1 1 calc R U . . .
C26 C 1.19754(18) -0.1073(5) 0.31461(13) 0.0647(8) Uani 1 1 d . . . . .
H26 H 1.2438 -0.0629 0.3388 0.078 Uiso 1 1 calc R U . . .
C27 C 1.2350(2) -0.4180(5) 0.35490(15) 0.0869(11) Uani 1 1 d . . . . .
H27A H 1.2137 -0.5389 0.3492 0.130 Uiso 1 1 calc R U . . .
H27B H 1.2922 -0.4127 0.3419 0.130 Uiso 1 1 calc R U . . .
H27C H 1.2336 -0.3848 0.3989 0.130 Uiso 1 1 calc R U . . .
C23 C 1.0606(2) -0.2335(4) 0.24350(15) 0.0685(9) Uani 1 1 d . . . . .
H23 H 1.0143 -0.2785 0.2196 0.082 Uiso 1 1 calc R U . . .
C24 C 1.1117(2) -0.3488(4) 0.27941(16) 0.0751(9) Uani 1 1 d . . . . .
H24 H 1.0989 -0.4717 0.2794 0.090 Uiso 1 1 calc R U . . .
C4 C 0.9075(2) 0.6054(6) -0.03360(19) 0.0894(11) Uani 1 1 d . . . . .
H4 H 0.9264 0.7098 -0.0531 0.107 Uiso 1 1 calc R U . . .
C8 C 0.82021(19) 0.1554(4) 0.06485(16) 0.0650(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.423(2) . ?
S1 O2 1.430(2) . ?
S1 N3 1.624(2) . ?
S1 C22 1.759(3) . ?
O3 C8 1.206(3) . ?
O6 C14 1.201(3) . ?
N2 C14 1.392(3) . ?
N2 C13 1.393(3) . ?
N2 C12 1.454(3) . ?
O4 C1 1.207(3) . ?
N3 C10 1.450(3) . ?
N3 C11 1.459(3) . ?
O5 C13 1.203(3) . ?
N1 C1 1.383(3) . ?
N1 C8 1.389(4) . ?
N1 C9 1.447(3) . ?
C1 C2 1.483(4) . ?
C16 C17 1.370(3) . ?
C16 C15 1.371(3) . ?
C16 C14 1.474(4) . ?
C12 C11 1.517(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C15 C20 1.384(4) . ?
C15 C13 1.472(4) . ?
C20 C19 1.371(4) . ?
C20 H20 0.9300 . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C2 C7 1.373(4) . ?
C2 C3 1.376(4) . ?
C25 C26 1.368(4) . ?
C25 C24 1.370(4) . ?
C25 C27 1.507(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C18 C19 1.367(4) . ?
C18 H18 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 C10 1.523(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C21 C22 1.375(4) . ?
C21 C26 1.379(4) . ?
C21 H21 0.9300 . ?
C6 C5 1.379(5) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C22 C23 1.375(4) . ?
C7 C8 1.478(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C4 1.356(5) . ?
C5 H5 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O2 119.59(14) . . ?
O1 S1 N3 107.27(13) . . ?
O2 S1 N3 107.76(12) . . ?
O1 S1 C22 107.39(13) . . ?
O2 S1 C22 107.11(14) . . ?
N3 S1 C22 107.15(12) . . ?
C14 N2 C13 111.4(2) . . ?
C14 N2 C12 125.0(2) . . ?
C13 N2 C12 123.2(2) . . ?
C10 N3 C11 119.3(2) . . ?
C10 N3 S1 120.96(19) . . ?
C11 N3 S1 119.4(2) . . ?
C1 N1 C8 111.4(3) . . ?
C1 N1 C9 124.8(2) . . ?
C8 N1 C9 123.8(2) . . ?
O4 C1 N1 125.0(3) . . ?
O4 C1 C2 128.9(3) . . ?
N1 C1 C2 106.0(3) . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 C14 130.0(2) . . ?
C15 C16 C14 108.7(2) . . ?
N2 C12 C11 112.7(2) . . ?
N2 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C16 C15 C20 121.1(2) . . ?
C16 C15 C13 108.1(2) . . ?
C20 C15 C13 130.8(2) . . ?
C19 C20 C15 117.4(3) . . ?
C19 C20 H20 121.3 . . ?
C15 C20 H20 121.3 . . ?
C16 C17 C18 117.5(3) . . ?
C16 C17 H17 121.2 . . ?
C18 C17 H17 121.2 . . ?
C7 C2 C3 121.5(3) . . ?
C7 C2 C1 108.3(3) . . ?
C3 C2 C1 130.1(3) . . ?
C26 C25 C24 117.5(3) . . ?
C26 C25 C27 121.4(3) . . ?
C24 C25 C27 121.1(3) . . ?
C2 C3 C4 117.6(3) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
O6 C14 N2 124.4(3) . . ?
O6 C14 C16 129.9(3) . . ?
N2 C14 C16 105.7(2) . . ?
C19 C18 C17 121.4(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
N3 C11 C12 114.2(2) . . ?
N3 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N3 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O5 C13 N2 124.5(3) . . ?
O5 C13 C15 129.4(3) . . ?
N2 C13 C15 106.0(2) . . ?
N1 C9 C10 112.0(2) . . ?
N1 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C22 C21 C26 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C26 C21 H21 119.9 . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 H6 121.3 . . ?
C7 C6 H6 121.3 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C21 C22 C23 118.9(3) . . ?
C21 C22 S1 120.9(2) . . ?
C23 C22 S1 120.2(2) . . ?
C2 C7 C6 120.6(3) . . ?
C2 C7 C8 107.8(3) . . ?
C6 C7 C8 131.7(3) . . ?
N3 C10 C9 113.0(2) . . ?
N3 C10 H10A 109.0 . . ?
C9 C10 H10A 109.0 . . ?
N3 C10 H10B 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 122.2(3) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
O3 C8 N1 123.7(3) . . ?
O3 C8 C7 129.8(3) . . ?
N1 C8 C7 106.4(3) . . ?

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
O1 S1 N3 C10 16.9(2) . . . . ?
O2 S1 N3 C10 146.9(2) . . . . ?
C22 S1 N3 C10 -98.1(2) . . . . ?
O1 S1 N3 C11 -157.06(19) . . . . ?
O2 S1 N3 C11 -27.1(2) . . . . ?
C22 S1 N3 C11 87.9(2) . . . . ?
C8 N1 C1 O4 175.8(3) . . . . ?
C9 N1 C1 O4 -1.7(4) . . . . ?
C8 N1 C1 C2 -2.9(3) . . . . ?
C9 N1 C1 C2 179.6(2) . . . . ?
C14 N2 C12 C11 -113.5(3) . . . . ?
C13 N2 C12 C11 73.7(3) . . . . ?
C17 C16 C15 C20 -0.4(4) . . . . ?
C14 C16 C15 C20 178.9(2) . . . . ?
C17 C16 C15 C13 179.0(2) . . . . ?
C14 C16 C15 C13 -1.7(3) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C13 C15 C20 C19 -179.5(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C14 C16 C17 C18 -178.9(3) . . . . ?
O4 C1 C2 C7 -176.7(3) . . . . ?
N1 C1 C2 C7 1.9(3) . . . . ?
O4 C1 C2 C3 1.5(5) . . . . ?
N1 C1 C2 C3 -179.9(3) . . . . ?
C7 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C4 -177.9(3) . . . . ?
C13 N2 C14 O6 178.9(3) . . . . ?
C12 N2 C14 O6 5.3(4) . . . . ?
C13 N2 C14 C16 -0.5(3) . . . . ?
C12 N2 C14 C16 -174.0(2) . . . . ?
C17 C16 C14 O6 1.3(5) . . . . ?
C15 C16 C14 O6 -177.9(3) . . . . ?
C17 C16 C14 N2 -179.4(3) . . . . ?
C15 C16 C14 N2 1.4(3) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C10 N3 C11 C12 61.0(3) . . . . ?
S1 N3 C11 C12 -124.9(2) . . . . ?
N2 C12 C11 N3 66.2(3) . . . . ?
C14 N2 C13 O5 179.6(3) . . . . ?
C12 N2 C13 O5 -6.7(4) . . . . ?
C14 N2 C13 C15 -0.5(3) . . . . ?
C12 N2 C13 C15 173.2(2) . . . . ?
C16 C15 C13 O5 -178.8(3) . . . . ?
C20 C15 C13 O5 0.5(5) . . . . ?
C16 C15 C13 N2 1.4(3) . . . . ?
C20 C15 C13 N2 -179.3(3) . . . . ?
C1 N1 C9 C10 -103.5(3) . . . . ?
C8 N1 C9 C10 79.3(3) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C15 C20 C19 C18 1.1(4) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C26 C21 C22 S1 -177.6(2) . . . . ?
O1 S1 C22 C21 139.1(2) . . . . ?
O2 S1 C22 C21 9.5(3) . . . . ?
N3 S1 C22 C21 -105.9(2) . . . . ?
O1 S1 C22 C23 -38.4(3) . . . . ?
O2 S1 C22 C23 -168.0(2) . . . . ?
N3 S1 C22 C23 76.6(3) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
C1 C2 C7 C6 178.7(3) . . . . ?
C3 C2 C7 C8 -178.7(3) . . . . ?
C1 C2 C7 C8 -0.3(3) . . . . ?
C5 C6 C7 C2 -1.0(5) . . . . ?
C5 C6 C7 C8 177.8(3) . . . . ?
C11 N3 C10 C9 62.7(3) . . . . ?
S1 N3 C10 C9 -111.3(2) . . . . ?
N1 C9 C10 N3 56.8(3) . . . . ?
C7 C6 C5 C4 1.2(5) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C27 C25 C26 C21 -179.2(3) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
S1 C22 C23 C24 177.6(2) . . . . ?
C26 C25 C24 C23 0.6(5) . . . . ?
C27 C25 C24 C23 179.1(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C6 C5 C4 C3 -0.8(6) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C1 N1 C8 O3 -175.1(3) . . . . ?
C9 N1 C8 O3 2.4(4) . . . . ?
C1 N1 C8 C7 2.7(3) . . . . ?
C9 N1 C8 C7 -179.7(2) . . . . ?
C2 C7 C8 O3 176.3(3) . . . . ?
C6 C7 C8 O3 -2.6(6) . . . . ?
C2 C7 C8 N1 -1.4(3) . . . . ?
C6 C7 C8 N1 179.7(3) . . . . ?

_refine_diff_density_max         0.257
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_2a
_audit_block_doi                 10.5517/cc1jx0n3
_database_code_depnum_ccdc_archive 'CCDC 1427105'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-28 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         '2(C45 H35 N7 O4 S), C3 H7 O, C H3'
_chemical_formula_sum            'C94 H80 N14 O9 S2'
_chemical_formula_weight         1613.84

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'

_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                   9.8236(5)
_cell_length_b                   27.0693(15)
_cell_length_c                   32.9799(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.074(5)
_cell_angle_gamma                90
_cell_volume                     8747.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3291
_cell_measurement_theta_min      3.0040
_cell_measurement_theta_max      28.8682

_exptl_crystal_description       Cubic
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             3384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'CrysAlisPro, Agilent Technologies'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0938
_diffrn_reflns_number            40599
_diffrn_reflns_av_unetI/netI     0.1506
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.010
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17951
_reflns_number_gt                6642
_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       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    SHELXL-2013
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercurry version 3.5'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1932P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0004(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17951
_refine_ls_number_parameters     1138
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.2562
_refine_ls_R_factor_gt           0.1122
_refine_ls_wR_factor_ref         0.3922
_refine_ls_wR_factor_gt          0.2911
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_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
S1 S 0.42190(18) 0.38409(7) 0.48499(6) 0.0655(5) Uani 1 1 d . . . . .
O1 O 0.5251(5) 0.42043(19) 0.48066(17) 0.0850(16) Uani 1 1 d . . . . .
O2 O 0.3572(5) 0.3610(2) 0.44958(14) 0.0823(15) Uani 1 1 d . . . . .
O3 O 0.3167(6) 0.2274(2) 0.43330(16) 0.0887(17) Uani 1 1 d . . . . .
O4 O 0.3195(6) 0.3135(2) 0.59989(18) 0.0932(17) Uani 1 1 d . . . . .
N1 N 0.4867(5) 0.3402(2) 0.51367(16) 0.0588(14) Uani 1 1 d . . . . .
N2 N 0.5260(6) 0.2594(2) 0.45121(15) 0.0549(14) Uani 1 1 d . . . . .
N3 N 0.6427(5) 0.2817(2) 0.44336(17) 0.0591(14) Uani 1 1 d . . . . .
N4 N 0.2531(8) 0.2392(3) 0.3281(2) 0.115(3) Uani 1 1 d . . . . .
N5 N 0.4937(6) 0.3696(2) 0.60378(17) 0.0634(15) Uani 1 1 d . . . . .
N6 N 0.5501(6) 0.4127(2) 0.61481(17) 0.0666(16) Uani 1 1 d . . . . .
N7 N 0.0318(10) 0.3655(3) 0.6354(3) 0.126(3) Uani 1 1 d . . . . .
C1 C 0.2910(7) 0.4130(3) 0.5104(2) 0.0636(18) Uani 1 1 d . . . . .
C2 C 0.2977(8) 0.4613(3) 0.5225(3) 0.082(2) Uani 1 1 d . . . . .
H2 H 0.3754 0.4798 0.5187 0.098 Uiso 1 1 calc R U . . .
C3 C 0.1892(11) 0.4825(4) 0.5403(3) 0.095(3) Uani 1 1 d . . . . .
H3 H 0.1948 0.5158 0.5473 0.114 Uiso 1 1 calc R U . . .
C4 C 0.0738(9) 0.4571(4) 0.5483(3) 0.093(3) Uani 1 1 d . . . . .
C5 C 0.0685(8) 0.4083(4) 0.5369(3) 0.093(3) Uani 1 1 d . . . . .
H5 H -0.0087 0.3899 0.5418 0.112 Uiso 1 1 calc R U . . .
C6 C 0.1752(8) 0.3850(3) 0.5183(2) 0.084(2) Uani 1 1 d . . . . .
H6 H 0.1694 0.3518 0.5112 0.100 Uiso 1 1 calc R U . . .
C7 C -0.0439(10) 0.4792(5) 0.5687(3) 0.135(4) Uani 1 1 d . . . . .
H7A H -0.0107 0.5040 0.5877 0.203 Uiso 1 1 calc R U . . .
H7B H -0.0895 0.4538 0.5829 0.203 Uiso 1 1 calc R U . . .
H7C H -0.1069 0.4938 0.5486 0.203 Uiso 1 1 calc R U . . .
C8 C 0.4224(7) 0.2914(2) 0.5120(2) 0.0650(19) Uani 1 1 d . . . . .
H8A H 0.3366 0.2938 0.4956 0.078 Uiso 1 1 calc R U . . .
H8B H 0.4014 0.2821 0.5393 0.078 Uiso 1 1 calc R U . . .
C9 C 0.5066(8) 0.2512(3) 0.49492(19) 0.068(2) Uani 1 1 d . . . . .
H9A H 0.5950 0.2499 0.5100 0.082 Uiso 1 1 calc R U . . .
H9B H 0.4617 0.2196 0.4982 0.082 Uiso 1 1 calc R U . . .
C10 C 0.6642(6) 0.2921(2) 0.4056(2) 0.0534(16) Uani 1 1 d . . . . .
C11 C 0.5668(6) 0.2810(2) 0.37245(19) 0.0505(16) Uani 1 1 d . . . . .
C12 C 0.4506(6) 0.2589(2) 0.38217(19) 0.0506(16) Uani 1 1 d . . . . .
C13 C 0.4219(7) 0.2460(2) 0.4233(2) 0.0585(17) Uani 1 1 d . . . . .
C14A C 0.7922(10) 0.3203(6) 0.4065(5) 0.062(5) Uani 0.50(2) 1 d G U P A 1
C15A C 0.8168(11) 0.3590(6) 0.4338(4) 0.065(4) Uani 0.50(2) 1 d G U P A 1
H15A H 0.7486 0.3694 0.4500 0.078 Uiso 0.50(2) 1 calc R U P A 1
C16A C 0.9433(13) 0.3822(6) 0.4367(5) 0.091(6) Uani 0.50(2) 1 d G U P A 1
H16A H 0.9598 0.4082 0.4549 0.109 Uiso 0.50(2) 1 calc R U P A 1
C17A C 1.0452(9) 0.3667(6) 0.4124(6) 0.105(8) Uani 0.50(2) 1 d G U P A 1
H17A H 1.1298 0.3823 0.4144 0.127 Uiso 0.50(2) 1 calc R U P A 1
C18A C 1.0205(11) 0.3280(6) 0.3852(6) 0.096(7) Uani 0.50(2) 1 d G U P A 1
H18A H 1.0887 0.3176 0.3690 0.115 Uiso 0.50(2) 1 calc R U P A 1
C19A C 0.8940(14) 0.3048(6) 0.3823(5) 0.076(5) Uani 0.50(2) 1 d G U P A 1
H19A H 0.8776 0.2789 0.3641 0.092 Uiso 0.50(2) 1 calc R U P A 1
C14B C 0.8056(10) 0.3112(6) 0.3963(5) 0.059(5) Uani 0.50(2) 1 d G U P A 2
C15B C 0.8676(14) 0.3453(5) 0.4232(4) 0.071(5) Uani 0.50(2) 1 d G U P A 2
H15B H 0.8193 0.3585 0.4439 0.085 Uiso 0.50(2) 1 calc R U P A 2
C16B C 1.0018(15) 0.3596(6) 0.4191(4) 0.086(6) Uani 0.50(2) 1 d G U P A 2
H16B H 1.0433 0.3824 0.4371 0.103 Uiso 0.50(2) 1 calc R U P A 2
C17B C 1.0740(10) 0.3399(6) 0.3882(5) 0.087(6) Uani 0.50(2) 1 d G U P A 2
H17B H 1.1638 0.3495 0.3855 0.104 Uiso 0.50(2) 1 calc R U P A 2
C18B C 1.0120(11) 0.3058(6) 0.3613(5) 0.085(5) Uani 0.50(2) 1 d G U P A 2
H18B H 1.0603 0.2926 0.3406 0.101 Uiso 0.50(2) 1 calc R U P A 2
C19B C 0.8778(12) 0.2915(5) 0.3654(4) 0.069(4) Uani 0.50(2) 1 d G U P A 2
H19B H 0.8363 0.2686 0.3474 0.083 Uiso 0.50(2) 1 calc R U P A 2
C20 C 0.6008(8) 0.3436(3) 0.3186(2) 0.078(2) Uani 1 1 d . . . . .
H20 H 0.5881 0.3680 0.3378 0.094 Uiso 1 1 calc R U . . .
C21 C 0.6282(11) 0.3573(4) 0.2798(3) 0.110(3) Uani 1 1 d . . . . .
H21 H 0.6315 0.3905 0.2729 0.132 Uiso 1 1 calc R U . . .
C22 C 0.6497(13) 0.3232(5) 0.2524(3) 0.132(4) Uani 1 1 d . . . . .
H22 H 0.6719 0.3327 0.2266 0.158 Uiso 1 1 calc R U . . .
C23 C 0.6400(14) 0.2736(5) 0.2614(3) 0.143(5) Uani 1 1 d . . . . .
H23 H 0.6548 0.2500 0.2417 0.172 Uiso 1 1 calc R U . . .
C24 C 0.6070(12) 0.2586(4) 0.3010(3) 0.112(3) Uani 1 1 d . . . . .
H24 H 0.5963 0.2254 0.3072 0.135 Uiso 1 1 calc R U . . .
C25 C 0.5916(7) 0.2945(3) 0.3298(2) 0.0652(19) Uani 1 1 d . . . . .
C26 C 0.3417(8) 0.2478(3) 0.3512(3) 0.074(2) Uani 1 1 d . . . . .
C27 C 0.6073(7) 0.3483(3) 0.5407(2) 0.0634(18) Uani 1 1 d . . . . .
H27A H 0.6343 0.3826 0.5386 0.076 Uiso 1 1 calc R U . . .
H27B H 0.6808 0.3282 0.5314 0.076 Uiso 1 1 calc R U . . .
C28 C 0.5907(9) 0.3364(3) 0.5849(2) 0.081(2) Uani 1 1 d . . . . .
H28A H 0.5593 0.3026 0.5870 0.097 Uiso 1 1 calc R U . . .
H28B H 0.6790 0.3388 0.6000 0.097 Uiso 1 1 calc R U . . .
C29 C 0.4765(8) 0.4461(3) 0.6329(2) 0.0638(18) Uani 1 1 d . . . . .
C30 C 0.3354(7) 0.4366(3) 0.64081(19) 0.0597(18) Uani 1 1 d . . . . .
C31 C 0.2831(8) 0.3918(3) 0.6288(2) 0.0665(19) Uani 1 1 d . . . . .
C32 C 0.3631(9) 0.3544(3) 0.6095(2) 0.068(2) Uani 1 1 d . . . . .
C33 C 0.5512(7) 0.4908(3) 0.6475(2) 0.0664(19) Uani 1 1 d . . . . .
C34 C 0.5675(9) 0.5023(3) 0.6878(2) 0.090(3) Uani 1 1 d . . . . .
H34 H 0.5282 0.4821 0.7066 0.108 Uiso 1 1 calc R U . . .
C35 C 0.6406(11) 0.5429(4) 0.7013(3) 0.106(3) Uani 1 1 d . . . . .
H35 H 0.6505 0.5500 0.7289 0.127 Uiso 1 1 calc R U . . .
C36 C 0.6976(11) 0.5724(5) 0.6748(5) 0.125(4) Uani 1 1 d . . . . .
H36 H 0.7457 0.6003 0.6839 0.150 Uiso 1 1 calc R U . . .
C37 C 0.6850(14) 0.5615(6) 0.6349(5) 0.167(6) Uani 1 1 d . . . . .
H37 H 0.7270 0.5815 0.6166 0.201 Uiso 1 1 calc R U . . .
C38 C 0.6088(11) 0.5200(4) 0.6205(3) 0.127(4) Uani 1 1 d . . . . .
H38 H 0.5987 0.5130 0.5928 0.152 Uiso 1 1 calc R U . . .
C39 C 0.2519(7) 0.4749(3) 0.6600(2) 0.0655(19) Uani 1 1 d . . . . .
C40 C 0.1743(10) 0.4631(3) 0.6919(3) 0.097(3) Uani 1 1 d . . . . .
H40 H 0.1773 0.4315 0.7031 0.117 Uiso 1 1 calc R U . . .
C41 C 0.0909(12) 0.4997(5) 0.7072(3) 0.124(4) Uani 1 1 d . . . . .
H41 H 0.0369 0.4917 0.7283 0.149 Uiso 1 1 calc R U . . .
C42 C 0.0864(11) 0.5452(4) 0.6927(4) 0.116(3) Uani 1 1 d . . . . .
H42 H 0.0322 0.5687 0.7044 0.139 Uiso 1 1 calc R U . . .
C43 C 0.1592(9) 0.5580(3) 0.6612(3) 0.090(3) Uani 1 1 d . . . . .
H43 H 0.1536 0.5899 0.6506 0.108 Uiso 1 1 calc R U . . .
C44 C 0.2423(8) 0.5232(3) 0.6449(2) 0.070(2) Uani 1 1 d . . . . .
H44 H 0.2931 0.5321 0.6233 0.085 Uiso 1 1 calc R U . . .
S2 S 0.07617(18) 0.88425(8) 0.49700(6) 0.0698(6) Uani 1 1 d . . . . .
O5 O 0.1181(5) 0.8601(2) 0.46110(15) 0.0887(16) Uani 1 1 d . . . . .
O6 O -0.0264(5) 0.9215(2) 0.49383(19) 0.0948(18) Uani 1 1 d . . . . .
O7 O 0.1543(5) 0.7302(2) 0.44616(18) 0.0958(18) Uani 1 1 d . . . . .
O8 O 0.2369(7) 0.8147(2) 0.61474(19) 0.104(2) Uani 1 1 d . . . . .
N8 N 0.0263(5) 0.8410(2) 0.52629(17) 0.0625(15) Uani 1 1 d . . . . .
N9 N -0.0473(5) 0.7610(2) 0.46425(16) 0.0556(14) Uani 1 1 d . . . . .
N10 N -0.1678(5) 0.78306(19) 0.45641(16) 0.0538(13) Uani 1 1 d . . . . .
N11 N 0.1693(9) 0.7440(4) 0.3422(3) 0.126(3) Uani 1 1 d . . . . .
N12 N 0.0714(7) 0.8741(3) 0.61508(18) 0.0758(17) Uani 1 1 d . . . . .
N13 N 0.0281(6) 0.9198(3) 0.62268(18) 0.0750(17) Uani 1 1 d . . . . .
N14 N 0.5473(11) 0.8655(3) 0.6457(3) 0.137(4) Uani 1 1 d . . . . .
C45 C 0.1406(11) 0.3773(3) 0.6331(3) 0.085(2) Uani 1 1 d . . . . .
C46 C 0.2253(7) 0.9112(3) 0.5209(2) 0.0677(19) Uani 1 1 d . . . . .
C47 C 0.2312(9) 0.9615(3) 0.5271(3) 0.088(2) Uani 1 1 d . . . . .
H47 H 0.1556 0.9814 0.5206 0.105 Uiso 1 1 calc R U . . .
C48 C 0.3540(12) 0.9817(4) 0.5433(3) 0.093(3) Uani 1 1 d . . . . .
H48 H 0.3582 1.0156 0.5476 0.112 Uiso 1 1 calc R U . . .
C49 C 0.4684(10) 0.9542(5) 0.5532(3) 0.092(3) Uani 1 1 d . . . . .
C50 C 0.4581(8) 0.9049(5) 0.5467(3) 0.101(3) Uani 1 1 d . . . . .
H50 H 0.5347 0.8854 0.5527 0.121 Uiso 1 1 calc R U . . .
C51 C 0.3397(8) 0.8825(3) 0.5316(3) 0.087(2) Uani 1 1 d . . . . .
H51 H 0.3361 0.8483 0.5285 0.104 Uiso 1 1 calc R U . . .
C52 C 0.6018(9) 0.9773(4) 0.5703(3) 0.127(4) Uani 1 1 d . . . . .
H52A H 0.6010 1.0120 0.5644 0.190 Uiso 1 1 calc R U . . .
H52B H 0.6768 0.9620 0.5580 0.190 Uiso 1 1 calc R U . . .
H52C H 0.6116 0.9724 0.5992 0.190 Uiso 1 1 calc R U . . .
C53 C 0.0875(8) 0.7916(3) 0.5245(2) 0.071(2) Uani 1 1 d . . . . .
H53A H 0.1208 0.7818 0.5517 0.085 Uiso 1 1 calc R U . . .
H53B H 0.1652 0.7932 0.5080 0.085 Uiso 1 1 calc R U . . .
C54 C -0.0109(8) 0.7527(2) 0.5072(2) 0.069(2) Uani 1 1 d . . . . .
H54A H 0.0306 0.7203 0.5107 0.082 Uiso 1 1 calc R U . . .
H54B H -0.0929 0.7532 0.5219 0.082 Uiso 1 1 calc R U . . .
C55 C -0.2086(6) 0.7939(2) 0.4182(2) 0.0506(16) Uani 1 1 d . . . . .
C56 C -0.1263(6) 0.7826(2) 0.38483(19) 0.0484(15) Uani 1 1 d . . . . .
C57 C -0.0031(6) 0.7610(2) 0.3946(2) 0.0550(16) Uani 1 1 d . . . . .
C58 C 0.0440(7) 0.7496(3) 0.4358(2) 0.0608(18) Uani 1 1 d . . . . .
C59A C -0.3405(9) 0.8194(6) 0.4184(5) 0.062(5) Uani 0.54(2) 1 d G U P B 1
C60A C -0.4540(12) 0.8029(5) 0.3947(5) 0.074(5) Uani 0.54(2) 1 d G U P B 1
H60A H -0.4459 0.7764 0.3770 0.089 Uiso 0.54(2) 1 calc R U P B 1
C61A C -0.5795(9) 0.8259(5) 0.3973(6) 0.083(5) Uani 0.54(2) 1 d G U P B 1
H61A H -0.6555 0.8148 0.3814 0.100 Uiso 0.54(2) 1 calc R U P B 1
C62A C -0.5916(9) 0.8654(5) 0.4237(6) 0.092(6) Uani 0.54(2) 1 d G U P B 1
H62A H -0.6756 0.8809 0.4254 0.110 Uiso 0.54(2) 1 calc R U P B 1
C63A C -0.4781(14) 0.8820(5) 0.4474(4) 0.086(5) Uani 0.54(2) 1 d G U P B 1
H63A H -0.4862 0.9084 0.4651 0.103 Uiso 0.54(2) 1 calc R U P B 1
C64A C -0.3526(10) 0.8590(6) 0.4448(4) 0.064(4) Uani 0.54(2) 1 d G U P B 1
H64A H -0.2767 0.8700 0.4607 0.077 Uiso 0.54(2) 1 calc R U P B 1
C59B C -0.3518(10) 0.8126(8) 0.4089(6) 0.065(6) Uani 0.46(2) 1 d G U P B 2
C60B C -0.4383(13) 0.7907(7) 0.3789(6) 0.077(6) Uani 0.46(2) 1 d G U P B 2
H60B H -0.4042 0.7676 0.3614 0.092 Uiso 0.46(2) 1 calc R U P B 2
C61B C -0.5757(11) 0.8035(7) 0.3751(5) 0.087(6) Uani 0.46(2) 1 d G U P B 2
H61B H -0.6335 0.7889 0.3550 0.105 Uiso 0.46(2) 1 calc R U P B 2
C62B C -0.6265(11) 0.8380(8) 0.4012(5) 0.086(7) Uani 0.46(2) 1 d G U P B 2
H62B H -0.7185 0.8465 0.3987 0.103 Uiso 0.46(2) 1 calc R U P B 2
C63B C -0.5400(17) 0.8599(7) 0.4313(5) 0.085(6) Uani 0.46(2) 1 d G U P B 2
H63B H -0.5741 0.8830 0.4488 0.102 Uiso 0.46(2) 1 calc R U P B 2
C64B C -0.4026(15) 0.8471(7) 0.4351(5) 0.081(6) Uani 0.46(2) 1 d G U P B 2
H64B H -0.3447 0.8617 0.4552 0.097 Uiso 0.46(2) 1 calc R U P B 2
C65 C -0.1758(7) 0.7931(3) 0.3419(2) 0.0609(18) Uani 1 1 d . . . . .
C66 C -0.1780(11) 0.7559(3) 0.3139(2) 0.106(3) Uani 1 1 d . . . . .
H66 H -0.1511 0.7241 0.3217 0.127 Uiso 1 1 calc R U . . .
C67 C -0.2212(16) 0.7658(5) 0.2733(3) 0.158(6) Uani 1 1 d . . . . .
H67 H -0.2203 0.7412 0.2536 0.190 Uiso 1 1 calc R U . . .
C68 C -0.2646(13) 0.8125(5) 0.2631(3) 0.131(4) Uani 1 1 d . . . . .
H68 H -0.2970 0.8192 0.2365 0.157 Uiso 1 1 calc R U . . .
C69 C -0.2616(10) 0.8490(4) 0.2908(3) 0.101(3) Uani 1 1 d . . . . .
H69 H -0.2896 0.8807 0.2831 0.121 Uiso 1 1 calc R U . . .
C70 C -0.2171(8) 0.8395(3) 0.3306(2) 0.074(2) Uani 1 1 d . . . . .
H70 H -0.2152 0.8648 0.3497 0.089 Uiso 1 1 calc R U . . .
C71 C 0.0918(8) 0.7510(3) 0.3644(3) 0.083(2) Uani 1 1 d . . . . .
C72 C -0.0800(7) 0.8505(3) 0.5543(2) 0.077(2) Uani 1 1 d . . . . .
H72A H -0.1587 0.8302 0.5462 0.093 Uiso 1 1 calc R U . . .
H72B H -0.1078 0.8847 0.5515 0.093 Uiso 1 1 calc R U . . .
C73 C -0.0391(8) 0.8404(3) 0.5989(2) 0.085(2) Uani 1 1 d . . . . .
H73A H -0.1181 0.8445 0.6146 0.102 Uiso 1 1 calc R U . . .
H73B H -0.0084 0.8065 0.6020 0.102 Uiso 1 1 calc R U . . .
C74 C 0.1144(8) 0.9533(3) 0.6388(2) 0.068(2) Uani 1 1 d . . . . .
C75 C 0.2555(8) 0.9420(3) 0.6469(2) 0.0640(19) Uani 1 1 d . . . . .
C76 C 0.2964(8) 0.8958(3) 0.6387(2) 0.073(2) Uani 1 1 d . . . . .
C77 C 0.2038(10) 0.8573(3) 0.6223(2) 0.082(2) Uani 1 1 d . . . . .
C78 C 0.0510(7) 1.0015(3) 0.6479(2) 0.0655(19) Uani 1 1 d . . . . .
C79 C 0.0580(9) 1.0200(3) 0.6860(3) 0.089(3) Uani 1 1 d . . . . .
H79 H 0.1075 1.0034 0.7070 0.106 Uiso 1 1 calc R U . . .
C80 C -0.0086(11) 1.0636(4) 0.6939(4) 0.114(3) Uani 1 1 d . . . . .
H80 H -0.0067 1.0758 0.7203 0.137 Uiso 1 1 calc R U . . .
C81 C -0.0786(11) 1.0893(4) 0.6622(4) 0.115(4) Uani 1 1 d . . . . .
H81 H -0.1213 1.1191 0.6674 0.138 Uiso 1 1 calc R U . . .
C82 C -0.0843(12) 1.0718(5) 0.6253(4) 0.142(5) Uani 1 1 d . . . . .
H82 H -0.1291 1.0894 0.6042 0.170 Uiso 1 1 calc R U . . .
C83 C -0.0228(9) 1.0265(4) 0.6177(3) 0.107(3) Uani 1 1 d . . . . .
H83 H -0.0323 1.0131 0.5917 0.128 Uiso 1 1 calc R U . . .
C84 C 0.3537(7) 0.9800(3) 0.6628(2) 0.0595(17) Uani 1 1 d . . . . .
C85 C 0.4493(9) 0.9694(3) 0.6951(2) 0.084(2) Uani 1 1 d . . . . .
H85 H 0.4456 0.9392 0.7085 0.101 Uiso 1 1 calc R U . . .
C86 C 0.5505(10) 1.0038(4) 0.7075(3) 0.102(3) Uani 1 1 d . . . . .
H86 H 0.6138 0.9963 0.7289 0.123 Uiso 1 1 calc R U . . .
C87 C 0.5564(10) 1.0475(4) 0.6885(3) 0.098(3) Uani 1 1 d . . . . .
H87 H 0.6248 1.0699 0.6966 0.118 Uiso 1 1 calc R U . . .
C88 C 0.4611(10) 1.0595(3) 0.6570(3) 0.088(3) Uani 1 1 d . . . . .
H88 H 0.4645 1.0901 0.6444 0.106 Uiso 1 1 calc R U . . .
C89 C 0.3610(8) 1.0257(3) 0.6442(2) 0.073(2) Uani 1 1 d . . . . .
H89 H 0.2979 1.0339 0.6229 0.088 Uiso 1 1 calc R U . . .
C90 C 0.4350(11) 0.8789(3) 0.6430(3) 0.089(3) Uani 1 1 d . . . . .
O9 O 0.945(3) 0.3642(9) 0.7420(6) 0.342(9) Uani 1 1 d . U . . .
C91 C 1.170(3) 0.3855(13) 0.7908(9) 0.379(19) Uani 1 1 d . U . . .
H91A H 1.1502 0.4198 0.7950 0.569 Uiso 1 1 calc R U . . .
H91B H 1.2212 0.3821 0.7672 0.569 Uiso 1 1 calc R U . . .
H91C H 1.2219 0.3727 0.8142 0.569 Uiso 1 1 calc R U . . .
C92 C 1.010(4) 0.3511(13) 0.7829(9) 0.363(14) Uani 1 1 d . U . . .
H92A H 1.0274 0.3158 0.7844 0.436 Uiso 1 1 calc R U . . .
H92B H 0.9490 0.3596 0.8039 0.436 Uiso 1 1 calc R U . . .
C93 C 0.807(3) 0.3750(13) 0.7490(10) 0.347(14) Uani 1 1 d . U . . .
H93A H 0.7968 0.4061 0.7630 0.417 Uiso 1 1 calc R U . . .
H93B H 0.7627 0.3485 0.7628 0.417 Uiso 1 1 calc R U . . .
C94 C 0.766(2) 0.3777(9) 0.7044(7) 0.282(12) Uani 1 1 d . U . . .
H94A H 0.6859 0.3579 0.6986 0.423 Uiso 1 1 calc R U . . .
H94B H 0.8388 0.3655 0.6893 0.423 Uiso 1 1 calc R U . . .
H94C H 0.7466 0.4113 0.6970 0.423 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
S1 O1 1.427(5) . ?
S1 O2 1.433(5) . ?
S1 N1 1.620(6) . ?
S1 C1 1.768(7) . ?
O3 C13 1.216(7) . ?
O4 C32 1.221(9) . ?
N1 C27 1.446(8) . ?
N1 C8 1.463(8) . ?
N2 N3 1.337(7) . ?
N2 C13 1.375(8) . ?
N2 C9 1.484(8) . ?
N3 C10 1.308(8) . ?
N4 C26 1.141(9) . ?
N5 N6 1.333(8) . ?
N5 C32 1.373(10) . ?
N5 C28 1.478(9) . ?
N6 C29 1.325(9) . ?
N7 C45 1.124(10) . ?
C1 C2 1.366(10) . ?
C1 C6 1.405(10) . ?
C2 C3 1.378(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(13) . ?
C4 C7 1.502(12) . ?
C5 C6 1.402(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.502(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.433(9) . ?
C10 C14A 1.469(11) . ?
C10 C14B 1.533(11) . ?
C11 C12 1.347(8) . ?
C11 C25 1.491(9) . ?
C12 C13 1.449(9) . ?
C12 C26 1.456(10) . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9300 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9300 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C14B C15B 1.3900 . ?
C14B C19B 1.3900 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9300 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9300 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9300 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C20 C21 1.374(11) . ?
C20 C25 1.385(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.319(14) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.428(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(11) . ?
C24 H24 0.9300 . ?
C27 C28 1.515(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.452(10) . ?
C29 C33 1.477(10) . ?
C30 C31 1.364(10) . ?
C30 C39 1.491(10) . ?
C31 C32 1.456(10) . ?
C31 C45 1.470(13) . ?
C33 C38 1.347(11) . ?
C33 C34 1.364(10) . ?
C34 C35 1.371(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.333(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.345(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.414(16) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.381(10) . ?
C39 C44 1.401(10) . ?
C40 C41 1.403(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.321(14) . ?
C41 H41 0.9300 . ?
C42 C43 1.349(13) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(11) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
S2 O6 1.425(5) . ?
S2 O5 1.438(5) . ?
S2 N8 1.616(6) . ?
S2 C46 1.771(8) . ?
O7 C58 1.230(7) . ?
O8 C77 1.228(9) . ?
N8 C72 1.464(9) . ?
N8 C53 1.469(8) . ?
N9 N10 1.334(7) . ?
N9 C58 1.379(8) . ?
N9 C54 1.452(8) . ?
N10 C55 1.327(8) . ?
N11 C71 1.111(10) . ?
N12 N13 1.337(8) . ?
N12 C77 1.383(11) . ?
N12 C73 1.488(10) . ?
N13 C74 1.327(9) . ?
N14 C90 1.158(11) . ?
C46 C47 1.378(11) . ?
C46 C51 1.390(11) . ?
C47 C48 1.396(12) . ?
C47 H47 0.9300 . ?
C48 C49 1.368(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.354(13) . ?
C49 C52 1.522(12) . ?
C50 C51 1.375(11) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.514(9) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.444(8) . ?
C55 C59A 1.469(10) . ?
C55 C59B 1.506(11) . ?
C56 C57 1.362(8) . ?
C56 C65 1.490(9) . ?
C57 C58 1.437(9) . ?
C57 C71 1.437(11) . ?
C59A C60A 1.3900 . ?
C59A C64A 1.3900 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9300 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9300 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9300 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9300 . ?
C64A H64A 0.9300 . ?
C59B C60B 1.3900 . ?
C59B C64B 1.3900 . ?
C60B C61B 1.3900 . ?
C60B H60B 0.9300 . ?
C61B C62B 1.3900 . ?
C61B H61B 0.9300 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9300 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9300 . ?
C64B H64B 0.9300 . ?
C65 C70 1.364(10) . ?
C65 C66 1.369(10) . ?
C66 C67 1.402(13) . ?
C66 H66 0.9300 . ?
C67 C68 1.370(14) . ?
C67 H67 0.9300 . ?
C68 C69 1.343(13) . ?
C68 H68 0.9300 . ?
C69 C70 1.378(11) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C72 C73 1.523(11) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.426(10) . ?
C74 C78 1.484(10) . ?
C75 C76 1.347(10) . ?
C75 C84 1.482(10) . ?
C76 C90 1.434(13) . ?
C76 C77 1.462(11) . ?
C78 C79 1.351(11) . ?
C78 C83 1.369(11) . ?
C79 C80 1.384(12) . ?
C79 H79 0.9300 . ?
C80 C81 1.396(14) . ?
C80 H80 0.9300 . ?
C81 C82 1.302(15) . ?
C81 H81 0.9300 . ?
C82 C83 1.398(15) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C84 C89 1.385(9) . ?
C84 C85 1.399(10) . ?
C85 C86 1.402(12) . ?
C85 H85 0.9300 . ?
C86 C87 1.342(13) . ?
C86 H86 0.9300 . ?
C87 C88 1.387(13) . ?
C87 H87 0.9300 . ?
C88 C89 1.385(11) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
O9 C93 1.41(3) . ?
O9 C92 1.49(3) . ?
C91 C92 1.83(4) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 C94 1.50(3) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 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
O1 S1 O2 119.8(3) . . ?
O1 S1 N1 108.1(3) . . ?
O2 S1 N1 106.8(3) . . ?
O1 S1 C1 106.8(3) . . ?
O2 S1 C1 106.5(3) . . ?
N1 S1 C1 108.4(3) . . ?
C27 N1 C8 119.5(5) . . ?
C27 N1 S1 121.3(5) . . ?
C8 N1 S1 119.2(5) . . ?
N3 N2 C13 126.6(5) . . ?
N3 N2 C9 115.3(5) . . ?
C13 N2 C9 118.0(6) . . ?
C10 N3 N2 118.7(5) . . ?
N6 N5 C32 126.8(6) . . ?
N6 N5 C28 112.3(6) . . ?
C32 N5 C28 120.9(6) . . ?
C29 N6 N5 119.5(6) . . ?
C2 C1 C6 119.0(7) . . ?
C2 C1 S1 122.7(6) . . ?
C6 C1 S1 118.3(6) . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 123.4(9) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C3 C4 C5 116.5(8) . . ?
C3 C4 C7 124.2(11) . . ?
C5 C4 C7 119.3(10) . . ?
C4 C5 C6 122.5(9) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 118.6(8) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 114.9(6) . . ?
N1 C8 H8A 108.5 . . ?
C9 C8 H8A 108.5 . . ?
N1 C8 H8B 108.5 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
N2 C9 C8 111.5(6) . . ?
N2 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 C11 122.5(6) . . ?
N3 C10 C14A 106.7(9) . . ?
C11 C10 C14A 130.5(9) . . ?
N3 C10 C14B 118.2(8) . . ?
C11 C10 C14B 118.9(7) . . ?
C12 C11 C10 116.3(6) . . ?
C12 C11 C25 122.1(6) . . ?
C10 C11 C25 121.6(6) . . ?
C11 C12 C13 123.7(6) . . ?
C11 C12 C26 121.2(6) . . ?
C13 C12 C26 115.1(6) . . ?
O3 C13 N2 122.3(6) . . ?
O3 C13 C12 125.4(7) . . ?
N2 C13 C12 112.2(6) . . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C10 121.0(8) . . ?
C19A C14A C10 118.8(9) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C15B C14B C19B 120.0 . . ?
C15B C14B C10 117.3(8) . . ?
C19B C14B C10 122.3(8) . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C21 C20 C25 121.8(9) . . ?
C21 C20 H20 119.1 . . ?
C25 C20 H20 119.1 . . ?
C22 C21 C20 120.0(10) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.2(10) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 119.7(10) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.3(9) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C20 118.9(7) . . ?
C24 C25 C11 120.8(7) . . ?
C20 C25 C11 120.4(7) . . ?
N4 C26 C12 177.4(8) . . ?
N1 C27 C28 115.0(6) . . ?
N1 C27 H27A 108.5 . . ?
C28 C27 H27A 108.5 . . ?
N1 C27 H27B 108.5 . . ?
C28 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
N5 C28 C27 113.2(6) . . ?
N5 C28 H28A 108.9 . . ?
C27 C28 H28A 108.9 . . ?
N5 C28 H28B 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
N6 C29 C30 121.2(7) . . ?
N6 C29 C33 115.5(6) . . ?
C30 C29 C33 123.1(7) . . ?
C31 C30 C29 116.8(7) . . ?
C31 C30 C39 122.3(7) . . ?
C29 C30 C39 120.9(6) . . ?
C30 C31 C32 122.8(7) . . ?
C30 C31 C45 123.3(7) . . ?
C32 C31 C45 113.9(7) . . ?
O4 C32 N5 123.4(7) . . ?
O4 C32 C31 123.6(8) . . ?
N5 C32 C31 113.0(7) . . ?
C38 C33 C34 119.1(8) . . ?
C38 C33 C29 119.1(7) . . ?
C34 C33 C29 121.7(7) . . ?
C33 C34 C35 121.4(9) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 H34 119.3 . . ?
C36 C35 C34 120.2(10) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.7(11) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C36 C37 C38 120.9(12) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 118.7(10) . . ?
C33 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C40 C39 C44 117.5(7) . . ?
C40 C39 C30 120.8(7) . . ?
C44 C39 C30 121.6(6) . . ?
C39 C40 C41 118.6(8) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C42 C41 C40 122.3(10) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 120.9(10) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C42 C43 C44 119.1(9) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C39 121.6(7) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
O6 S2 O5 120.3(4) . . ?
O6 S2 N8 108.3(3) . . ?
O5 S2 N8 106.3(3) . . ?
O6 S2 C46 107.5(4) . . ?
O5 S2 C46 106.1(3) . . ?
N8 S2 C46 108.0(3) . . ?
C72 N8 C53 119.7(6) . . ?
C72 N8 S2 120.7(5) . . ?
C53 N8 S2 119.5(5) . . ?
N10 N9 C58 125.4(5) . . ?
N10 N9 C54 114.3(6) . . ?
C58 N9 C54 120.1(6) . . ?
C55 N10 N9 119.1(5) . . ?
N13 N12 C77 125.5(7) . . ?
N13 N12 C73 113.6(7) . . ?
C77 N12 C73 120.8(7) . . ?
C74 N13 N12 120.3(7) . . ?
N7 C45 C31 177.8(10) . . ?
C47 C46 C51 119.4(7) . . ?
C47 C46 S2 119.8(6) . . ?
C51 C46 S2 120.7(6) . . ?
C46 C47 C48 118.0(9) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C49 C48 C47 123.5(9) . . ?
C49 C48 H48 118.2 . . ?
C47 C48 H48 118.2 . . ?
C50 C49 C48 116.5(8) . . ?
C50 C49 C52 121.1(11) . . ?
C48 C49 C52 122.4(11) . . ?
C49 C50 C51 123.1(9) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 H50 118.4 . . ?
C50 C51 C46 119.5(9) . . ?
C50 C51 H51 120.3 . . ?
C46 C51 H51 120.3 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N8 C53 C54 113.3(6) . . ?
N8 C53 H53A 108.9 . . ?
C54 C53 H53A 108.9 . . ?
N8 C53 H53B 108.9 . . ?
C54 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
N9 C54 C53 111.5(6) . . ?
N9 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
N9 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
N10 C55 C56 122.0(5) . . ?
N10 C55 C59A 107.9(8) . . ?
C56 C55 C59A 130.1(9) . . ?
N10 C55 C59B 118.9(9) . . ?
C56 C55 C59B 118.7(9) . . ?
C57 C56 C55 116.5(6) . . ?
C57 C56 C65 122.1(6) . . ?
C55 C56 C65 121.4(5) . . ?
C56 C57 C58 122.5(6) . . ?
C56 C57 C71 121.8(6) . . ?
C58 C57 C71 115.7(6) . . ?
O7 C58 N9 120.6(7) . . ?
O7 C58 C57 124.9(7) . . ?
N9 C58 C57 114.5(5) . . ?
C60A C59A C64A 120.0 . . ?
C60A C59A C55 121.3(8) . . ?
C64A C59A C55 118.6(8) . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C60A C61A C62A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C61A C62A C63A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C59A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C59A C64A H64A 120.0 . . ?
C60B C59B C64B 120.0 . . ?
C60B C59B C55 121.2(10) . . ?
C64B C59B C55 118.1(10) . . ?
C59B C60B C61B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C61B C60B H60B 120.0 . . ?
C62B C61B C60B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C60B C61B H61B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C59B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C59B C64B H64B 120.0 . . ?
C70 C65 C66 120.2(7) . . ?
C70 C65 C56 120.5(7) . . ?
C66 C65 C56 119.3(6) . . ?
C65 C66 C67 119.6(9) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C68 C67 C66 118.6(10) . . ?
C68 C67 H67 120.7 . . ?
C66 C67 H67 120.7 . . ?
C69 C68 C67 121.5(9) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 120.0(9) . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C65 C70 C69 120.1(8) . . ?
C65 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
N11 C71 C57 177.0(10) . . ?
N8 C72 C73 115.3(6) . . ?
N8 C72 H72A 108.4 . . ?
C73 C72 H72A 108.4 . . ?
N8 C72 H72B 108.4 . . ?
C73 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
N12 C73 C72 111.8(6) . . ?
N12 C73 H73A 109.3 . . ?
C72 C73 H73A 109.3 . . ?
N12 C73 H73B 109.3 . . ?
C72 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
N13 C74 C75 120.8(7) . . ?
N13 C74 C78 114.6(7) . . ?
C75 C74 C78 124.6(7) . . ?
C76 C75 C74 117.5(7) . . ?
C76 C75 C84 121.4(7) . . ?
C74 C75 C84 121.1(7) . . ?
C75 C76 C90 124.8(7) . . ?
C75 C76 C77 123.3(8) . . ?
C90 C76 C77 111.8(7) . . ?
O8 C77 N12 122.3(8) . . ?
O8 C77 C76 125.3(9) . . ?
N12 C77 C76 112.4(8) . . ?
C79 C78 C83 118.8(8) . . ?
C79 C78 C74 121.3(8) . . ?
C83 C78 C74 119.7(7) . . ?
C78 C79 C80 119.9(9) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C79 C80 C81 119.9(10) . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.3(11) . . ?
C82 C81 H81 119.8 . . ?
C80 C81 H81 119.8 . . ?
C81 C82 C83 119.8(11) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C78 C83 C82 121.2(10) . . ?
C78 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C89 C84 C85 117.9(7) . . ?
C89 C84 C75 121.2(7) . . ?
C85 C84 C75 120.7(7) . . ?
C84 C85 C86 120.6(8) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C87 C86 C85 120.2(9) . . ?
C87 C86 H86 119.9 . . ?
C85 C86 H86 119.9 . . ?
C86 C87 C88 120.4(9) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C89 C88 C87 120.0(8) . . ?
C89 C88 H88 120.0 . . ?
C87 C88 H88 120.0 . . ?
C84 C89 C88 120.8(8) . . ?
C84 C89 H89 119.6 . . ?
C88 C89 H89 119.6 . . ?
N14 C90 C76 178.6(12) . . ?
C93 O9 C92 105(2) . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O9 C92 C91 108(3) . . ?
O9 C92 H92A 110.1 . . ?
C91 C92 H92A 110.1 . . ?
O9 C92 H92B 110.1 . . ?
C91 C92 H92B 110.1 . . ?
H92A C92 H92B 108.4 . . ?
O9 C93 C94 93(3) . . ?
O9 C93 H93A 113.2 . . ?
C94 C93 H93A 113.2 . . ?
O9 C93 H93B 113.2 . . ?
C94 C93 H93B 113.2 . . ?
H93A C93 H93B 110.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 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
O1 S1 N1 C27 20.6(6) . . . . ?
O2 S1 N1 C27 150.7(5) . . . . ?
C1 S1 N1 C27 -94.8(5) . . . . ?
O1 S1 N1 C8 -159.0(5) . . . . ?
O2 S1 N1 C8 -28.9(5) . . . . ?
C1 S1 N1 C8 85.6(5) . . . . ?
C13 N2 N3 C10 -0.5(10) . . . . ?
C9 N2 N3 C10 -177.1(6) . . . . ?
C32 N5 N6 C29 -0.8(10) . . . . ?
C28 N5 N6 C29 -178.6(6) . . . . ?
O1 S1 C1 C2 -0.2(7) . . . . ?
O2 S1 C1 C2 -129.2(6) . . . . ?
N1 S1 C1 C2 116.1(7) . . . . ?
O1 S1 C1 C6 179.4(6) . . . . ?
O2 S1 C1 C6 50.3(7) . . . . ?
N1 S1 C1 C6 -64.3(6) . . . . ?
C6 C1 C2 C3 -3.0(12) . . . . ?
S1 C1 C2 C3 176.6(6) . . . . ?
C1 C2 C3 C4 2.6(14) . . . . ?
C2 C3 C4 C5 -1.1(14) . . . . ?
C2 C3 C4 C7 178.3(9) . . . . ?
C3 C4 C5 C6 0.3(13) . . . . ?
C7 C4 C5 C6 -179.2(8) . . . . ?
C4 C5 C6 C1 -0.8(13) . . . . ?
C2 C1 C6 C5 2.1(11) . . . . ?
S1 C1 C6 C5 -177.4(6) . . . . ?
C27 N1 C8 C9 -66.4(8) . . . . ?
S1 N1 C8 C9 113.2(6) . . . . ?
N3 N2 C9 C8 96.2(7) . . . . ?
C13 N2 C9 C8 -80.7(7) . . . . ?
N1 C8 C9 N2 -66.4(8) . . . . ?
N2 N3 C10 C11 0.7(10) . . . . ?
N2 N3 C10 C14A 174.7(8) . . . . ?
N2 N3 C10 C14B -171.9(9) . . . . ?
N3 C10 C11 C12 0.0(10) . . . . ?
C14A C10 C11 C12 -172.5(10) . . . . ?
C14B C10 C11 C12 172.5(9) . . . . ?
N3 C10 C11 C25 178.2(6) . . . . ?
C14A C10 C11 C25 5.7(13) . . . . ?
C14B C10 C11 C25 -9.3(11) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
C25 C11 C12 C13 -179.0(6) . . . . ?
C10 C11 C12 C26 177.4(6) . . . . ?
C25 C11 C12 C26 -0.8(10) . . . . ?
N3 N2 C13 O3 -177.2(6) . . . . ?
C9 N2 C13 O3 -0.7(10) . . . . ?
N3 N2 C13 C12 -0.3(9) . . . . ?
C9 N2 C13 C12 176.2(5) . . . . ?
C11 C12 C13 O3 177.8(7) . . . . ?
C26 C12 C13 O3 -0.5(10) . . . . ?
C11 C12 C13 N2 1.0(9) . . . . ?
C26 C12 C13 N2 -177.3(6) . . . . ?
N3 C10 C14A C15A -46.3(12) . . . . ?
C11 C10 C14A C15A 127.1(10) . . . . ?
N3 C10 C14A C19A 127.9(9) . . . . ?
C11 C10 C14A C19A -58.7(15) . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C10 C14A C15A C16A 174.1(16) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C10 C14A C19A C18A -174.3(16) . . . . ?
N3 C10 C14B C15B -41.3(12) . . . . ?
C11 C10 C14B C15B 145.8(7) . . . . ?
N3 C10 C14B C19B 130.9(8) . . . . ?
C11 C10 C14B C19B -41.9(12) . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C10 C14B C15B C16B 172.5(13) . . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C10 C14B C19B C18B -172.1(13) . . . . ?
C25 C20 C21 C22 -1.6(16) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C25 -2.7(19) . . . . ?
C23 C24 C25 C20 3.7(15) . . . . ?
C23 C24 C25 C11 -175.7(9) . . . . ?
C21 C20 C25 C24 -1.6(13) . . . . ?
C21 C20 C25 C11 177.8(8) . . . . ?
C12 C11 C25 C24 -67.1(10) . . . . ?
C10 C11 C25 C24 114.8(9) . . . . ?
C12 C11 C25 C20 113.6(8) . . . . ?
C10 C11 C25 C20 -64.5(9) . . . . ?
C8 N1 C27 C28 -56.3(8) . . . . ?
S1 N1 C27 C28 124.1(6) . . . . ?
N6 N5 C28 C27 -80.3(8) . . . . ?
C32 N5 C28 C27 101.6(8) . . . . ?
N1 C27 C28 N5 -65.9(9) . . . . ?
N5 N6 C29 C30 -0.3(9) . . . . ?
N5 N6 C29 C33 174.4(6) . . . . ?
N6 C29 C30 C31 0.3(10) . . . . ?
C33 C29 C30 C31 -174.0(7) . . . . ?
N6 C29 C30 C39 -178.0(6) . . . . ?
C33 C29 C30 C39 7.7(10) . . . . ?
C29 C30 C31 C32 0.7(10) . . . . ?
C39 C30 C31 C32 179.0(6) . . . . ?
C29 C30 C31 C45 -177.4(7) . . . . ?
C39 C30 C31 C45 0.8(11) . . . . ?
N6 N5 C32 O4 -177.3(7) . . . . ?
C28 N5 C32 O4 0.4(11) . . . . ?
N6 N5 C32 C31 1.6(10) . . . . ?
C28 N5 C32 C31 179.4(6) . . . . ?
C30 C31 C32 O4 177.4(7) . . . . ?
C45 C31 C32 O4 -4.3(11) . . . . ?
C30 C31 C32 N5 -1.6(10) . . . . ?
C45 C31 C32 N5 176.7(6) . . . . ?
N6 C29 C33 C38 61.4(10) . . . . ?
C30 C29 C33 C38 -124.0(9) . . . . ?
N6 C29 C33 C34 -116.1(8) . . . . ?
C30 C29 C33 C34 58.4(11) . . . . ?
C38 C33 C34 C35 0.3(14) . . . . ?
C29 C33 C34 C35 177.9(8) . . . . ?
C33 C34 C35 C36 0.1(16) . . . . ?
C34 C35 C36 C37 -1.2(19) . . . . ?
C35 C36 C37 C38 2(2) . . . . ?
C34 C33 C38 C37 0.3(16) . . . . ?
C29 C33 C38 C37 -177.3(11) . . . . ?
C36 C37 C38 C33 -1(2) . . . . ?
C31 C30 C39 C40 49.0(11) . . . . ?
C29 C30 C39 C40 -132.8(8) . . . . ?
C31 C30 C39 C44 -126.9(8) . . . . ?
C29 C30 C39 C44 51.3(9) . . . . ?
C44 C39 C40 C41 0.1(13) . . . . ?
C30 C39 C40 C41 -176.0(8) . . . . ?
C39 C40 C41 C42 -1.5(17) . . . . ?
C40 C41 C42 C43 2.4(19) . . . . ?
C41 C42 C43 C44 -1.8(17) . . . . ?
C42 C43 C44 C39 0.5(13) . . . . ?
C40 C39 C44 C43 0.4(11) . . . . ?
C30 C39 C44 C43 176.4(7) . . . . ?
O6 S2 N8 C72 -19.5(6) . . . . ?
O5 S2 N8 C72 -149.9(5) . . . . ?
C46 S2 N8 C72 96.6(6) . . . . ?
O6 S2 N8 C53 160.1(5) . . . . ?
O5 S2 N8 C53 29.6(6) . . . . ?
C46 S2 N8 C53 -83.9(6) . . . . ?
C58 N9 N10 C55 2.5(9) . . . . ?
C54 N9 N10 C55 177.6(5) . . . . ?
C77 N12 N13 C74 -0.7(11) . . . . ?
C73 N12 N13 C74 177.1(6) . . . . ?
O6 S2 C46 C47 -9.5(7) . . . . ?
O5 S2 C46 C47 120.4(7) . . . . ?
N8 S2 C46 C47 -126.1(6) . . . . ?
O6 S2 C46 C51 174.1(6) . . . . ?
O5 S2 C46 C51 -56.0(7) . . . . ?
N8 S2 C46 C51 57.5(7) . . . . ?
C51 C46 C47 C48 1.0(12) . . . . ?
S2 C46 C47 C48 -175.4(6) . . . . ?
C46 C47 C48 C49 0.3(13) . . . . ?
C47 C48 C49 C50 -0.2(14) . . . . ?
C47 C48 C49 C52 179.0(8) . . . . ?
C48 C49 C50 C51 -1.1(14) . . . . ?
C52 C49 C50 C51 179.6(9) . . . . ?
C49 C50 C51 C46 2.4(14) . . . . ?
C47 C46 C51 C50 -2.3(12) . . . . ?
S2 C46 C51 C50 174.1(7) . . . . ?
C72 N8 C53 C54 67.8(8) . . . . ?
S2 N8 C53 C54 -111.7(6) . . . . ?
N10 N9 C54 C53 -99.8(7) . . . . ?
C58 N9 C54 C53 75.7(8) . . . . ?
N8 C53 C54 N9 67.9(8) . . . . ?
N9 N10 C55 C56 0.0(9) . . . . ?
N9 N10 C55 C59A -177.9(8) . . . . ?
N9 N10 C55 C59B 172.0(10) . . . . ?
N10 C55 C56 C57 -1.3(9) . . . . ?
C59A C55 C56 C57 176.0(10) . . . . ?
C59B C55 C56 C57 -173.3(11) . . . . ?
N10 C55 C56 C65 177.5(6) . . . . ?
C59A C55 C56 C65 -5.2(12) . . . . ?
C59B C55 C56 C65 5.4(12) . . . . ?
C55 C56 C57 C58 0.4(9) . . . . ?
C65 C56 C57 C58 -178.4(6) . . . . ?
C55 C56 C57 C71 -175.9(6) . . . . ?
C65 C56 C57 C71 5.4(10) . . . . ?
N10 N9 C58 O7 178.3(6) . . . . ?
C54 N9 C58 O7 3.4(10) . . . . ?
N10 N9 C58 C57 -3.2(9) . . . . ?
C54 N9 C58 C57 -178.1(6) . . . . ?
C56 C57 C58 O7 -179.9(7) . . . . ?
C71 C57 C58 O7 -3.5(11) . . . . ?
C56 C57 C58 N9 1.7(10) . . . . ?
C71 C57 C58 N9 178.1(6) . . . . ?
N10 C55 C59A C60A -126.2(9) . . . . ?
C56 C55 C59A C60A 56.3(14) . . . . ?
N10 C55 C59A C64A 50.0(11) . . . . ?
C56 C55 C59A C64A -127.6(8) . . . . ?
C64A C59A C60A C61A 0.0 . . . . ?
C55 C59A C60A C61A 176.1(15) . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C63A 0.0 . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C59A 0.0 . . . . ?
C60A C59A C64A C63A 0.0 . . . . ?
C55 C59A C64A C63A -176.2(15) . . . . ?
N10 C55 C59B C60B -127.9(9) . . . . ?
C56 C55 C59B C60B 44.5(14) . . . . ?
N10 C55 C59B C64B 42.4(15) . . . . ?
C56 C55 C59B C64B -145.2(9) . . . . ?
C64B C59B C60B C61B 0.0 . . . . ?
C55 C59B C60B C61B 170.1(18) . . . . ?
C59B C60B C61B C62B 0.0 . . . . ?
C60B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C59B 0.0 . . . . ?
C60B C59B C64B C63B 0.0 . . . . ?
C55 C59B C64B C63B -170.4(17) . . . . ?
C57 C56 C65 C70 -126.3(7) . . . . ?
C55 C56 C65 C70 55.0(9) . . . . ?
C57 C56 C65 C66 53.0(10) . . . . ?
C55 C56 C65 C66 -125.7(8) . . . . ?
C70 C65 C66 C67 0.9(15) . . . . ?
C56 C65 C66 C67 -178.4(10) . . . . ?
C65 C66 C67 C68 -2(2) . . . . ?
C66 C67 C68 C69 3(2) . . . . ?
C67 C68 C69 C70 -1.5(19) . . . . ?
C66 C65 C70 C69 0.2(12) . . . . ?
C56 C65 C70 C69 179.5(7) . . . . ?
C68 C69 C70 C65 0.1(14) . . . . ?
C53 N8 C72 C73 57.9(9) . . . . ?
S2 N8 C72 C73 -122.6(6) . . . . ?
N13 N12 C73 C72 76.5(8) . . . . ?
C77 N12 C73 C72 -105.6(8) . . . . ?
N8 C72 C73 N12 64.5(9) . . . . ?
N12 N13 C74 C75 2.5(10) . . . . ?
N12 N13 C74 C78 -176.5(6) . . . . ?
N13 C74 C75 C76 -2.0(10) . . . . ?
C78 C74 C75 C76 176.9(7) . . . . ?
N13 C74 C75 C84 176.6(6) . . . . ?
C78 C74 C75 C84 -4.6(10) . . . . ?
C74 C75 C76 C90 176.7(7) . . . . ?
C84 C75 C76 C90 -1.8(12) . . . . ?
C74 C75 C76 C77 -0.3(11) . . . . ?
C84 C75 C76 C77 -178.8(7) . . . . ?
N13 N12 C77 O8 179.6(7) . . . . ?
C73 N12 C77 O8 2.0(12) . . . . ?
N13 N12 C77 C76 -1.4(11) . . . . ?
C73 N12 C77 C76 -179.0(6) . . . . ?
C75 C76 C77 O8 -179.3(8) . . . . ?
C90 C76 C77 O8 3.4(12) . . . . ?
C75 C76 C77 N12 1.8(11) . . . . ?
C90 C76 C77 N12 -175.5(7) . . . . ?
N13 C74 C78 C79 121.0(8) . . . . ?
C75 C74 C78 C79 -58.0(10) . . . . ?
N13 C74 C78 C83 -55.2(9) . . . . ?
C75 C74 C78 C83 125.9(9) . . . . ?
C83 C78 C79 C80 -0.2(12) . . . . ?
C74 C78 C79 C80 -176.4(7) . . . . ?
C78 C79 C80 C81 -2.3(14) . . . . ?
C79 C80 C81 C82 1.6(17) . . . . ?
C80 C81 C82 C83 1.6(19) . . . . ?
C79 C78 C83 C82 3.4(14) . . . . ?
C74 C78 C83 C82 179.7(9) . . . . ?
C81 C82 C83 C78 -4.2(17) . . . . ?
C76 C75 C84 C89 127.6(8) . . . . ?
C74 C75 C84 C89 -50.9(9) . . . . ?
C76 C75 C84 C85 -47.3(10) . . . . ?
C74 C75 C84 C85 134.2(7) . . . . ?
C89 C84 C85 C86 -1.3(11) . . . . ?
C75 C84 C85 C86 173.8(7) . . . . ?
C84 C85 C86 C87 0.3(13) . . . . ?
C85 C86 C87 C88 1.1(14) . . . . ?
C86 C87 C88 C89 -1.5(13) . . . . ?
C85 C84 C89 C88 0.9(10) . . . . ?
C75 C84 C89 C88 -174.1(7) . . . . ?
C87 C88 C89 C84 0.5(12) . . . . ?
C93 O9 C92 C91 -132(3) . . . . ?
C92 O9 C93 C94 -171(2) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.077

