# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_e2126a
_database_code_depnum_ccdc_archive 'CCDC 1504484'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

 ?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         'C48 H56 O8 S8, 4(C3 H7 N O)'

_chemical_formula_sum            'C60 H84 N4 O12 S8'

_chemical_formula_weight         1309.79



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'



_symmetry_cell_setting           Tetragonal

_symmetry_space_group_name_H-M   P4(2)/n

_symmetry_space_group_name_Hall  '-P 4bc'



loop_

_symmetry_equiv_pos_as_xyz








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



_cell_length_a                   16.6796(2)

_cell_length_b                   16.6796(2)

_cell_length_c                   11.9659(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 90.00

_cell_angle_gamma                90.00

_cell_volume                     3329.02(8)

_cell_formula_units_Z            2

_cell_measurement_temperature    173(2)

_cell_measurement_reflns_used    9930

_cell_measurement_theta_min      2.42

_cell_measurement_theta_max      27.62



_exptl_crystal_description       prism

_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.09

_exptl_crystal_size_mid          0.07

_exptl_crystal_size_min          0.05

_exptl_crystal_density_meas      none

_exptl_crystal_density_diffrn    1.307

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1392

_exptl_absorpt_coefficient_mu    0.328

_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.9710

_exptl_absorpt_correction_T_max  0.9838

_exptl_absorpt_process_details   sadabs



_exptl_special_details           
;

 ?

;



_diffrn_ambient_temperature      173(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            53158

_diffrn_reflns_av_R_equivalents  0.0445

_diffrn_reflns_av_sigmaI/netI    0.0285

_diffrn_reflns_limit_h_min       -23

_diffrn_reflns_limit_h_max       23

_diffrn_reflns_limit_k_min       -23

_diffrn_reflns_limit_k_max       22

_diffrn_reflns_limit_l_min       -14

_diffrn_reflns_limit_l_max       16

_diffrn_reflns_theta_min         1.73

_diffrn_reflns_theta_max         30.03

_reflns_number_total             4848

_reflns_number_gt                3580

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_computing_data_reduction        'Bruker SAINT'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'Bruker SHELXTL'

_computing_publication_material  'Bruker SHELXTL'



_refine_special_details          
;

 Refinement of F² against ALL reflections.  The weighted R-factor wR and

 goodness of fit S are based on F², conventional R-factors R are based

 on F, with F set to zero for negative F². The threshold expression of

 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is

 not relevant to the choice of reflections for refinement.  R-factors based

 on F² are statistically about twice as large as those based on F, and R-

 factors based on ALL data will be even larger.

;



_refine_ls_structure_factor_coef Fsqd

_refine_ls_matrix_type           full

_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0940P)²+1.9707P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_primary     direct

_atom_sites_solution_secondary   difmap

_atom_sites_solution_hydrogens   geom

_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none

_refine_ls_extinction_coef       ?

_refine_ls_number_reflns         4848

_refine_ls_number_parameters     243

_refine_ls_number_restraints     14

_refine_ls_R_factor_all          0.0743

_refine_ls_R_factor_gt           0.0523

_refine_ls_wR_factor_ref         0.1763

_refine_ls_wR_factor_gt          0.1536

_refine_ls_goodness_of_fit_ref   1.052

_refine_ls_restrained_S_all      1.174

_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_symmetry_multiplicity

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_assembly

_atom_site_disorder_group





















































S1 S 0.81288(3) 0.51964(3) 0.25776(5) 0.03170(17) Uani 1 1 d . . .
C1 C 0.72779(13) 0.56216(12) 0.18984(18) 0.0285(4) Uani 1 1 d . . .
C2 C 0.66731(13) 0.60315(13) 0.24807(17) 0.0286(4) Uani 1 1 d . . .
C3 C 0.86596(13) 0.60292(12) 0.31515(18) 0.0288(4) Uani 1 1 d . . .
C4 C 0.88089(13) 0.59830(13) 0.42926(19) 0.0307(4) Uani 1 1 d . . .
H4 H 0.8604 0.5538 0.4698 0.037 Uiso 1 1 calc R . .
C5 C 0.92467(13) 0.65629(13) 0.48662(18) 0.0299(4) Uani 1 1 d . . .
C6 C 0.72149(13) 0.54799(12) 0.07532(18) 0.0295(4) Uani 1 1 d . . .
H6 H 0.7628 0.5189 0.0386 0.035 Uiso 1 1 calc R . .
S2 S 0.67706(4) 0.61969(4) 0.39387(5) 0.0423(2) Uani 1 1 d . . .
C7 C 0.59025(19) 0.5676(2) 0.4501(2) 0.0536(8) Uani 1 1 d . . .
H7A H 0.5709 0.5961 0.5174 0.064 Uiso 1 1 calc R . .
H7B H 0.5466 0.5680 0.3939 0.064 Uiso 1 1 calc R . .
C8 C 0.6100(2) 0.4824(2) 0.4802(3) 0.0674(11) Uani 1 1 d . . .
O1 O 0.6428(2) 0.46914(17) 0.5730(2) 0.0848(9) Uani 1 1 d . . .
O2 O 0.59372(18) 0.42824(18) 0.4138(2) 0.0755(7) Uani 1 1 d . . .
C9 C 0.93445(16) 0.65089(15) 0.61382(19) 0.0381(5) Uani 1 1 d . . .
C10 C 0.8509(2) 0.6602(3) 0.6661(3) 0.0849(14) Uani 1 1 d . . .
H10A H 0.8166 0.6157 0.6420 0.127 Uiso 1 1 calc R . .
H10B H 0.8272 0.7111 0.6418 0.127 Uiso 1 1 calc R . .
H10C H 0.8555 0.6598 0.7477 0.127 Uiso 1 1 calc R . .
C11 C 0.9679(3) 0.5700(2) 0.6468(3) 0.0870(15) Uani 1 1 d . . .
H11A H 1.0191 0.5612 0.6086 0.131 Uiso 1 1 calc R . .
H11B H 0.9299 0.5278 0.6253 0.131 Uiso 1 1 calc R . .
H11C H 0.9762 0.5685 0.7278 0.131 Uiso 1 1 calc R . .
C12 C 0.9874(2) 0.71736(18) 0.6605(2) 0.0505(7) Uani 1 1 d . . .
H12A H 0.9927 0.7108 0.7416 0.076 Uiso 1 1 calc R . .
H12B H 0.9631 0.7695 0.6442 0.076 Uiso 1 1 calc R . .
H12C H 1.0405 0.7145 0.6258 0.076 Uiso 1 1 calc R . .
N1 N 0.1574(3) 0.6819(4) 0.4113(5) 0.0407(14) Uani 0.482(8) 1 d PD B 1
C13 C 0.1711(4) 0.6211(4) 0.5004(7) 0.0581(19) Uani 0.482(8) 1 d PD B 1
H13A H 0.1857 0.6482 0.5701 0.087 Uiso 0.482(8) 1 calc PR B 1
H13B H 0.2147 0.5851 0.4778 0.087 Uiso 0.482(8) 1 calc PR B 1
H13C H 0.1220 0.5899 0.5118 0.087 Uiso 0.482(8) 1 calc PR B 1
C14 C 0.1345(6) 0.6490(5) 0.3036(8) 0.066(2) Uani 0.482(8) 1 d PD B 1
H14A H 0.0819 0.6232 0.3099 0.099 Uiso 0.482(8) 1 calc PR B 1
H14B H 0.1743 0.6093 0.2799 0.099 Uiso 0.482(8) 1 calc PR B 1
H14C H 0.1317 0.6922 0.2482 0.099 Uiso 0.482(8) 1 calc PR B 1
C15 C 0.1555(8) 0.7645(7) 0.4527(15) 0.092(7) Uani 0.482(8) 1 d PD B 1
H15 H 0.1579 0.7816 0.5284 0.110 Uiso 0.482(8) 1 calc PR B 1
O3 O 0.1504(4) 0.8059(4) 0.3713(5) 0.0559(17) Uani 0.482(8) 1 d PD B 1
N2 N 0.1629(3) 0.7235(5) 0.3459(8) 0.079(3) Uani 0.518(8) 1 d PD B 2
C17 C 0.1792(6) 0.7093(11) 0.2433(9) 0.206(12) Uani 0.518(8) 1 d PD B 2
H17A H 0.1782 0.7596 0.2010 0.309 Uiso 0.518(8) 1 calc PR B 2
H17B H 0.1392 0.6723 0.2125 0.309 Uiso 0.518(8) 1 calc PR B 2
H17C H 0.2325 0.6851 0.2378 0.309 Uiso 0.518(8) 1 calc PR B 2
C16 C 0.1541(6) 0.6460(6) 0.4037(16) 0.125(8) Uani 0.518(8) 1 d PD B 2
H16A H 0.1053 0.6192 0.3776 0.187 Uiso 0.518(8) 1 calc PR B 2
H16B H 0.1505 0.6551 0.4845 0.187 Uiso 0.518(8) 1 calc PR B 2
H16C H 0.2008 0.6122 0.3875 0.187 Uiso 0.518(8) 1 calc PR B 2
C18 C 0.1561(7) 0.7788(10) 0.4200(11) 0.100(8) Uani 0.518(8) 1 d PD B 2
H18 H 0.1667 0.8279 0.3827 0.120 Uiso 0.518(8) 1 calc PR B 2
O4 O 0.1434(4) 0.7946(3) 0.5088(5) 0.0641(17) Uani 0.518(8) 1 d PD B 2






_geom_special_details            
;

 All esds (except the esd in the dihedral angle between two l.s. planes)

 are estimated using the full covariance matrix.  The cell esds are taken

 into account individually in the estimation of esds in distances, angles

 and torsion angles; correlations between esds in cell parameters are only

 used when they are defined by crystal symmetry.  An approximate (isotropic)

 treatment of cell esds is used for estimating esds involving l.s. planes.

;



loop_

_geom_bond_atom_site_label_1

_geom_bond_atom_site_label_2

_geom_bond_distance

_geom_bond_site_symmetry_2

_geom_bond_publ_flag






















































S1 C1 1.783(2) . ?
S1 C3 1.785(2) . ?
C1 C6 1.395(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.411(3) 7_576 ?
C2 S2 1.774(2) . ?
C3 C4 1.390(3) . ?
C3 C2 1.411(3) 8_756 ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) 8_756 ?
C5 C9 1.534(3) . ?
C6 C5 1.393(3) 7_576 ?
C6 H6 0.9500 . ?
S2 C7 1.818(3) . ?
C7 C8 1.502(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.234(5) . ?
C8 O1 1.256(5) . ?
C9 C11 1.513(4) . ?
C9 C12 1.524(4) . ?
C9 C10 1.536(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N1 C14 1.453(10) . ?
N1 C15 1.464(14) . ?
N1 C13 1.490(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O3 1.197(14) . ?
C15 H15 0.9500 . ?
N2 C17 1.280(11) . ?
N2 C18 1.284(11) . ?
N2 C16 1.473(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 O4 1.115(12) . ?
C18 H18 0.9500 . ?



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



























































C1 S1 C3 105.11(10) . . ?
C6 C1 C2 121.07(19) . . ?
C6 C1 S1 116.14(16) . . ?
C2 C1 S1 122.66(16) . . ?
C1 C2 C3 117.31(19) . 7_576 ?
C1 C2 S2 119.87(16) . . ?
C3 C2 S2 122.70(16) 7_576 . ?
C4 C3 C2 120.2(2) . 8_756 ?
C4 C3 S1 115.07(16) . . ?
C2 C3 S1 124.56(16) 8_756 . ?
C3 C4 C5 122.6(2) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 116.9(2) 8_756 . ?
C6 C5 C9 122.6(2) 8_756 . ?
C4 C5 C9 120.3(2) . . ?
C5 C6 C1 121.8(2) 7_576 . ?
C5 C6 H6 119.1 7_576 . ?
C1 C6 H6 119.1 . . ?
C2 S2 C7 102.50(13) . . ?
C8 C7 S2 111.5(2) . . ?
C8 C7 H7A 109.3 . . ?
S2 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
S2 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O2 C8 O1 122.4(3) . . ?
O2 C8 C7 119.3(3) . . ?
O1 C8 C7 118.3(4) . . ?
C11 C9 C12 109.9(3) . . ?
C11 C9 C5 110.5(2) . . ?
C12 C9 C5 112.5(2) . . ?
C11 C9 C10 108.6(3) . . ?
C12 C9 C10 107.6(3) . . ?
C5 C9 C10 107.6(2) . . ?
C14 N1 C15 130.6(8) . . ?
C14 N1 C13 114.7(7) . . ?
C15 N1 C13 113.7(8) . . ?
O3 C15 N1 105.6(13) . . ?
O3 C15 H15 127.2 . . ?
N1 C15 H15 127.2 . . ?
C17 N2 C18 144.5(14) . . ?
C17 N2 C16 108.0(11) . . ?
C18 N2 C16 107.3(12) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C18 N2 147.6(18) . . ?
O4 C18 H18 106.2 . . ?
N2 C18 H18 106.2 . . ?



_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        30.03

_diffrn_measured_fraction_theta_full 0.994

_refine_diff_density_max         0.787

_refine_diff_density_min         -0.551

_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_e2871a
_database_code_depnum_ccdc_archive 'CCDC 1504485'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H72 O8 S8'
_chemical_formula_weight         1129.62

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7393(3)
_cell_length_b                   15.3611(3)
_cell_length_c                   17.4026(4)
_cell_angle_alpha                64.3010(10)
_cell_angle_beta                 82.0540(10)
_cell_angle_gamma                80.5920(10)
_cell_volume                     3018.68(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5938
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.66

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_absorpt_coefficient_mu    0.345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9796
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59926
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         29.56
_reflns_number_total             16333
_reflns_number_gt                10121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²+1.5296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16333
_refine_ls_number_parameters     696
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38254(5) 0.48744(5) 0.11129(4) 0.02446(15) Uani 1 1 d . A 1
C1 C 0.2985(2) 0.43418(18) 0.07412(16) 0.0208(5) Uani 1 1 d . A 1
C2 C 0.19213(19) 0.42150(17) 0.10732(15) 0.0199(5) Uani 1 1 d . A 1
C3 C 0.13152(19) 0.38351(18) 0.06972(16) 0.0215(5) Uani 1 1 d . A 1
C4 C 0.1764(2) 0.36192(19) 0.00115(16) 0.0233(5) Uani 1 1 d . A 1
H4 H 0.1339 0.3363 -0.0231 0.028 Uiso 1 1 calc R A 1
C5 C 0.2806(2) 0.37653(18) -0.03291(16) 0.0222(5) Uani 1 1 d . A 1
C6 C 0.3403(2) 0.41273(19) 0.00559(16) 0.0240(5) Uani 1 1 d . A 1
H6 H 0.4121 0.4231 -0.0158 0.029 Uiso 1 1 calc R A 1
S2 S 0.13840(5) 0.45107(5) 0.19378(4) 0.02595(15) Uani 1 1 d . A 1
C7 C 0.0508(2) 0.5607(2) 0.13762(19) 0.0338(7) Uani 1 1 d . A 1
H7A H 0.0080 0.5481 0.1009 0.041 Uiso 1 1 calc R A 1
H7B H 0.0008 0.5761 0.1801 0.041 Uiso 1 1 calc R A 1
C8 C 0.1098(2) 0.6483(2) 0.08245(19) 0.0353(7) Uani 1 1 d . A 1
H8A H 0.1642 0.6310 0.0433 0.042 Uiso 1 1 calc R A 1
H8B H 0.0586 0.7019 0.0470 0.042 Uiso 1 1 calc R A 1
C9 C 0.1641(3) 0.6836(2) 0.1341(2) 0.0380(7) Uani 1 1 d . A 1
H9A H 0.2087 0.6280 0.1746 0.046 Uiso 1 1 calc R A 1
H9B H 0.2119 0.7318 0.0949 0.046 Uiso 1 1 calc R A 1
C10 C 0.0873(3) 0.7287(2) 0.1829(2) 0.0413(8) Uani 1 1 d . A 1
O1 O 0.1317(2) 0.7474(2) 0.23710(18) 0.0630(7) Uani 1 1 d . A 1
H1 H 0.0840 0.7673 0.2662 0.095 Uiso 1 1 calc R A 1
O2 O -0.0080(2) 0.7476(2) 0.17436(17) 0.0595(7) Uani 1 1 d . A 1
S3 S -0.00588(5) 0.36863(5) 0.09861(4) 0.02522(15) Uani 1 1 d . A 1
C11 C 0.3312(2) 0.3464(2) -0.10359(18) 0.0313(6) Uani 1 1 d . A 1
C12 C 0.2492(3) 0.3327(3) -0.1522(2) 0.0488(9) Uani 1 1 d . A 1
H12A H 0.2070 0.2807 -0.1127 0.073 Uiso 1 1 calc R A 1
H12B H 0.2860 0.3150 -0.1976 0.073 Uiso 1 1 calc R A 1
H12C H 0.2019 0.3934 -0.1774 0.073 Uiso 1 1 calc R A 1
C13 C 0.3991(4) 0.2488(4) -0.0610(3) 0.0996(19) Uani 1 1 d . A 1
H13A H 0.4616 0.2585 -0.0397 0.149 Uiso 1 1 calc R A 1
H13B H 0.4227 0.2214 -0.1027 0.149 Uiso 1 1 calc R A 1
H13C H 0.3567 0.2039 -0.0131 0.149 Uiso 1 1 calc R A 1
C14 C 0.3999(4) 0.4209(4) -0.1671(3) 0.096(2) Uani 1 1 d . A 1
H14A H 0.3579 0.4850 -0.1885 0.144 Uiso 1 1 calc R A 1
H14B H 0.4257 0.4035 -0.2150 0.144 Uiso 1 1 calc R A 1
H14C H 0.4609 0.4225 -0.1393 0.144 Uiso 1 1 calc R A 1
C15 C -0.01159(19) 0.28823(19) 0.20910(16) 0.0221(5) Uani 1 1 d . A 1
C16 C 0.0439(2) 0.19502(19) 0.24044(16) 0.0233(5) Uani 1 1 d . A 1
C17 C 0.0322(2) 0.13767(19) 0.32926(17) 0.0259(6) Uani 1 1 d . A 1
C18 C -0.0383(2) 0.1712(2) 0.38148(17) 0.0283(6) Uani 1 1 d . A 1
H18 H -0.0457 0.1306 0.4410 0.034 Uiso 1 1 calc R A 1
C19 C -0.0985(2) 0.2617(2) 0.34996(18) 0.0284(6) Uani 1 1 d . A 1
C20 C -0.0817(2) 0.3201(2) 0.26325(17) 0.0254(6) Uani 1 1 d . A 1
H20 H -0.1190 0.3837 0.2400 0.030 Uiso 1 1 calc R A 1
S4 S 0.12343(6) 0.14939(5) 0.17095(5) 0.02923(16) Uani 1 1 d . A 1
C21 C 0.0292(3) 0.0757(2) 0.1648(2) 0.0404(8) Uani 1 1 d . A 1
H21A H 0.0033 0.0323 0.2233 0.048 Uiso 1 1 calc R A 1
H21B H -0.0330 0.1186 0.1349 0.048 Uiso 1 1 calc R A 1
C22 C 0.0815(3) 0.0148(2) 0.1172(2) 0.0395(7) Uani 1 1 d . A 1
H22A H 0.1428 -0.0287 0.1481 0.047 Uiso 1 1 calc R A 1
H22B H 0.0295 -0.0267 0.1174 0.047 Uiso 1 1 calc R A 1
C23 C 0.1198(3) 0.0747(2) 0.0263(2) 0.0400(7) Uani 1 1 d . A 1
H23A H 0.0597 0.1221 -0.0031 0.048 Uiso 1 1 calc R A 1
H23B H 0.1761 0.1120 0.0265 0.048 Uiso 1 1 calc R A 1
C24 C 0.1629(3) 0.0166(2) -0.0235(2) 0.0380(7) Uani 1 1 d . A 1
O3 O 0.2057(2) 0.06542(18) -0.09871(16) 0.0605(7) Uani 1 1 d . A 1
H3 H 0.2264 0.0283 -0.1231 0.091 Uiso 1 1 calc R A 1
O4 O 0.1559(2) -0.07071(18) 0.00471(16) 0.0601(7) Uani 1 1 d . A 1
C25 C -0.1746(3) 0.2967(2) 0.4099(2) 0.0451(8) Uani 1 1 d D A 1
C26 C -0.2651(5) 0.2266(5) 0.4472(5) 0.079(3) Uani 0.740(11) 1 d PD A 1
H26A H -0.2327 0.1594 0.4768 0.119 Uiso 0.740(11) 1 calc PR A 1
H26B H -0.3043 0.2321 0.4004 0.119 Uiso 0.740(11) 1 calc PR A 1
H26C H -0.3143 0.2450 0.4877 0.119 Uiso 0.740(11) 1 calc PR A 1
C27 C -0.1165(7) 0.2832(6) 0.4854(5) 0.086(3) Uani 0.740(11) 1 d PD A 1
H27A H -0.1670 0.2995 0.5264 0.129 Uiso 0.740(11) 1 calc PR A 1
H27B H -0.0599 0.3260 0.4653 0.129 Uiso 0.740(11) 1 calc PR A 1
H27C H -0.0850 0.2154 0.5133 0.129 Uiso 0.740(11) 1 calc PR A 1
C28 C -0.2264(7) 0.3990(4) 0.3662(4) 0.086(3) Uani 0.740(11) 1 d PD A 1
H28A H -0.2748 0.4162 0.4077 0.130 Uiso 0.740(11) 1 calc PR A 1
H28B H -0.2669 0.4043 0.3201 0.130 Uiso 0.740(11) 1 calc PR A 1
H28C H -0.1713 0.4435 0.3422 0.130 Uiso 0.740(11) 1 calc PR A 1
S5 S 0.09557(5) 0.01655(5) 0.37908(5) 0.03013(17) Uani 1 1 d . . .
C29 C 0.2348(2) 0.02296(19) 0.35155(17) 0.0259(6) Uani 1 1 d . A .
C30 C 0.2937(2) 0.07467(18) 0.37640(16) 0.0246(5) Uani 1 1 d . . .
C31 C 0.4047(2) 0.06996(19) 0.35422(17) 0.0256(6) Uani 1 1 d . A .
C32 C 0.4532(2) 0.01317(19) 0.31231(18) 0.0289(6) Uani 1 1 d . . .
H32 H 0.5280 0.0110 0.2983 0.035 Uiso 1 1 calc R A .
C33 C 0.3949(2) -0.04090(19) 0.29016(18) 0.0282(6) Uani 1 1 d . A .
C34 C 0.2848(2) -0.03415(19) 0.31056(18) 0.0290(6) Uani 1 1 d . . .
H34 H 0.2430 -0.0698 0.2959 0.035 Uiso 1 1 calc R A .
S6 S 0.23142(6) 0.14084(5) 0.43505(5) 0.03317(17) Uani 1 1 d . A .
C35 C 0.2351(4) 0.0401(3) 0.5412(2) 0.0643(12) Uani 1 1 d . . .
H35A H 0.2143 -0.0183 0.5395 0.077 Uiso 1 1 calc R A .
H35B H 0.3084 0.0244 0.5601 0.077 Uiso 1 1 calc R . .
C36 C 0.1582(4) 0.0689(3) 0.6040(2) 0.0598(10) Uani 1 1 d . A .
H36A H 0.0863 0.0903 0.5822 0.072 Uiso 1 1 calc R . .
H36B H 0.1529 0.0118 0.6599 0.072 Uiso 1 1 calc R . .
C37 C 0.1952(3) 0.1473(3) 0.6152(3) 0.0660(12) Uani 1 1 d . . .
H37A H 0.2021 0.2038 0.5592 0.079 Uiso 1 1 calc R A .
H37B H 0.2663 0.1253 0.6383 0.079 Uiso 1 1 calc R . .
C38 C 0.1152(3) 0.1785(3) 0.6778(3) 0.0590(10) Uani 1 1 d . A .
O5 O 0.0213(3) 0.1689(2) 0.6852(2) 0.0780(9) Uani 1 1 d . . .
O6 O 0.1591(3) 0.2146(3) 0.7171(2) 0.0797(9) Uani 1 1 d . . .
H6A H 0.1140 0.2257 0.7528 0.120 Uiso 1 1 calc R A .
S7 S 0.49092(6) 0.12684(5) 0.38614(5) 0.02951(16) Uani 1 1 d . . .
C39 C 0.4475(2) -0.0978(2) 0.2390(2) 0.0383(7) Uani 1 1 d . . .
C40 C 0.4645(6) -0.0264(4) 0.1470(3) 0.124(3) Uani 1 1 d . A .
H40A H 0.5094 -0.0593 0.1148 0.187 Uiso 1 1 calc R . .
H40B H 0.4997 0.0272 0.1442 0.187 Uiso 1 1 calc R . .
H40C H 0.3954 -0.0006 0.1223 0.187 Uiso 1 1 calc R . .
C41 C 0.3826(4) -0.1737(4) 0.2456(5) 0.142(3) Uani 1 1 d . A .
H41A H 0.3123 -0.1428 0.2248 0.213 Uiso 1 1 calc R . .
H41B H 0.3741 -0.2208 0.3054 0.213 Uiso 1 1 calc R . .
H41C H 0.4189 -0.2073 0.2108 0.213 Uiso 1 1 calc R . .
C42 C 0.5570(4) -0.1472(4) 0.2691(4) 0.0919(18) Uani 1 1 d . A .
H42A H 0.5503 -0.1901 0.3303 0.138 Uiso 1 1 calc R . .
H42B H 0.6034 -0.0978 0.2592 0.138 Uiso 1 1 calc R . .
H42C H 0.5882 -0.1856 0.2371 0.138 Uiso 1 1 calc R . .
C43 C 0.4437(2) 0.2534(2) 0.33796(18) 0.0268(6) Uani 1 1 d . A .
C44 C 0.43869(19) 0.30706(19) 0.24956(17) 0.0238(5) Uani 1 1 d . . .
C45 C 0.39824(19) 0.40643(19) 0.22066(17) 0.0231(5) Uani 1 1 d . A .
C46 C 0.3741(2) 0.4489(2) 0.27758(17) 0.0256(6) Uani 1 1 d . . .
H46 H 0.3494 0.5163 0.2561 0.031 Uiso 1 1 calc R A .
C47 C 0.3844(2) 0.3970(2) 0.36477(18) 0.0280(6) Uani 1 1 d . A .
C48 C 0.4178(2) 0.2981(2) 0.39370(18) 0.0285(6) Uani 1 1 d . . .
H48 H 0.4232 0.2599 0.4533 0.034 Uiso 1 1 calc R A .
S8 S 0.47803(6) 0.25036(5) 0.17876(5) 0.02853(16) Uani 1 1 d . A .
C49 C 0.5911(2) 0.3128(2) 0.11646(19) 0.0356(7) Uani 1 1 d . . .
H49A H 0.6113 0.2948 0.0678 0.043 Uiso 1 1 calc R A .
H49B H 0.5686 0.3837 0.0925 0.043 Uiso 1 1 calc R . .
C50 C 0.6890(2) 0.2911(2) 0.1658(2) 0.0377(7) Uani 1 1 d . A .
H50A H 0.7479 0.3235 0.1252 0.045 Uiso 1 1 calc R . .
H50B H 0.6726 0.3201 0.2076 0.045 Uiso 1 1 calc R . .
C51 C 0.7275(2) 0.1838(2) 0.21342(19) 0.0339(7) Uani 1 1 d . . .
H51A H 0.7937 0.1780 0.2401 0.041 Uiso 1 1 calc R A .
H51B H 0.6731 0.1536 0.2601 0.041 Uiso 1 1 calc R . .
C52 C 0.7496(2) 0.1273(2) 0.16020(19) 0.0325(7) Uani 1 1 d . A .
O7 O 0.7780(2) 0.17685(16) 0.07996(14) 0.0486(6) Uani 1 1 d . . .
H7 H 0.8011 0.1385 0.0571 0.073 Uiso 1 1 calc R A .
O8 O 0.7447(2) 0.03953(17) 0.19105(14) 0.0476(6) Uani 1 1 d . . .
C53 C 0.3489(3) 0.4464(2) 0.4254(2) 0.0417(8) Uani 1 1 d . . .
C54 C 0.3794(4) 0.3829(3) 0.5160(2) 0.0609(11) Uani 1 1 d . A .
H54A H 0.3441 0.3236 0.5393 0.091 Uiso 1 1 calc R . .
H54B H 0.3570 0.4186 0.5516 0.091 Uiso 1 1 calc R . .
H54C H 0.4570 0.3655 0.5157 0.091 Uiso 1 1 calc R . .
C55 C 0.3978(5) 0.5406(3) 0.3925(3) 0.0896(18) Uani 1 1 d . A .
H55A H 0.3770 0.5707 0.4327 0.134 Uiso 1 1 calc R . .
H55B H 0.3724 0.5849 0.3364 0.134 Uiso 1 1 calc R . .
H55C H 0.4757 0.5272 0.3872 0.134 Uiso 1 1 calc R . .
C56 C 0.2264(4) 0.4679(4) 0.4280(3) 0.0805(14) Uani 1 1 d . A .
H56A H 0.1950 0.4072 0.4463 0.121 Uiso 1 1 calc R . .
H56B H 0.2050 0.5133 0.3709 0.121 Uiso 1 1 calc R . .
H56C H 0.2013 0.4969 0.4685 0.121 Uiso 1 1 calc R . .
C26A C -0.1381(19) 0.4007(12) 0.3918(14) 0.109(13) Uani 0.260(11) 1 d PD A 2
H26D H -0.1985 0.4406 0.4065 0.163 Uiso 0.260(11) 1 calc PR A 2
H26E H -0.1146 0.4343 0.3311 0.163 Uiso 0.260(11) 1 calc PR A 2
H26F H -0.0793 0.3901 0.4268 0.163 Uiso 0.260(11) 1 calc PR A 2
C27A C -0.2875(10) 0.321(2) 0.3774(14) 0.109(13) Uani 0.260(11) 1 d PD A 2
H27D H -0.3176 0.2609 0.3914 0.163 Uiso 0.260(11) 1 calc PR A 2
H27E H -0.2831 0.3595 0.3153 0.163 Uiso 0.260(11) 1 calc PR A 2
H27F H -0.3335 0.3589 0.4050 0.163 Uiso 0.260(11) 1 calc PR A 2
C28A C -0.173(2) 0.2326(13) 0.5018(7) 0.109(13) Uani 0.260(11) 1 d PD A 2
H28D H -0.2274 0.2596 0.5338 0.163 Uiso 0.260(11) 1 calc PR A 2
H28E H -0.1026 0.2278 0.5207 0.163 Uiso 0.260(11) 1 calc PR A 2
H28F H -0.1883 0.1678 0.5121 0.163 Uiso 0.260(11) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.781(3) . ?
S1 C45 1.784(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.408(3) . ?
C2 S2 1.773(3) . ?
C3 C4 1.397(3) . ?
C3 S3 1.777(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C11 1.523(4) . ?
C6 H6 0.9500 . ?
S2 C7 1.815(3) . ?
C7 C8 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.490(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O2 1.215(4) . ?
C10 O1 1.315(4) . ?
O1 H1 0.8400 . ?
S3 C15 1.777(3) . ?
C11 C14 1.503(5) . ?
C11 C12 1.523(4) . ?
C11 C13 1.529(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.395(4) . ?
C15 C20 1.397(3) . ?
C16 C17 1.409(4) . ?
C16 S4 1.773(2) . ?
C17 C18 1.388(4) . ?
C17 S5 1.780(3) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(4) . ?
C19 C25 1.533(4) . ?
C20 H20 0.9500 . ?
S4 C21 1.821(3) . ?
C21 C22 1.524(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.503(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.492(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O4 1.227(4) . ?
C24 O3 1.288(4) . ?
O3 H3 0.8400 . ?
C25 C28A 1.471(11) . ?
C25 C28 1.500(6) . ?
C25 C27 1.517(7) . ?
C25 C27A 1.547(12) . ?
C25 C26 1.581(6) . ?
C25 C26A 1.624(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S5 C29 1.779(3) . ?
C29 C34 1.385(4) . ?
C29 C30 1.401(4) . ?
C30 C31 1.412(4) . ?
C30 S6 1.765(3) . ?
C31 C32 1.388(4) . ?
C31 S7 1.784(3) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(4) . ?
C33 C39 1.525(4) . ?
C34 H34 0.9500 . ?
S6 C35 1.825(4) . ?
C35 C36 1.526(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.458(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.562(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.212(5) . ?
C38 O6 1.275(5) . ?
O6 H6A 0.8400 . ?
S7 C43 1.786(3) . ?
C39 C41 1.492(5) . ?
C39 C40 1.508(6) . ?
C39 C42 1.519(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.392(4) . ?
C43 C44 1.400(4) . ?
C44 C45 1.413(4) . ?
C44 S8 1.773(3) . ?
C45 C46 1.382(4) . ?
C46 C47 1.388(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(4) . ?
C47 C53 1.531(4) . ?
C48 H48 0.9500 . ?
S8 C49 1.813(3) . ?
C49 C50 1.523(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.519(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.496(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O8 1.224(4) . ?
C52 O7 1.299(4) . ?
O7 H7 0.8400 . ?
C53 C55 1.513(5) . ?
C53 C54 1.517(5) . ?
C53 C56 1.539(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C45 105.75(12) . . ?
C6 C1 C2 121.1(2) . . ?
C6 C1 S1 116.46(19) . . ?
C2 C1 S1 122.25(19) . . ?
C1 C2 C3 117.2(2) . . ?
C1 C2 S2 120.86(19) . . ?
C3 C2 S2 121.95(19) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 S3 115.69(19) . . ?
C2 C3 S3 123.86(19) . . ?
C5 C4 C3 122.5(2) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 116.7(2) . . ?
C4 C5 C11 122.1(2) . . ?
C6 C5 C11 120.9(2) . . ?
C1 C6 C5 122.2(2) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C2 S2 C7 99.90(12) . . ?
C8 C7 S2 113.5(2) . . ?
C8 C7 H7A 108.9 . . ?
S2 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
S2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 113.2(3) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C8 113.1(3) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 O1 121.9(3) . . ?
O2 C10 C9 124.2(3) . . ?
O1 C10 C9 113.9(3) . . ?
C3 S3 C15 104.72(12) . . ?
C14 C11 C5 110.8(3) . . ?
C14 C11 C12 108.0(3) . . ?
C5 C11 C12 113.0(2) . . ?
C14 C11 C13 110.0(4) . . ?
C5 C11 C13 107.1(3) . . ?
C12 C11 C13 107.9(3) . . ?
C16 C15 C20 120.8(2) . . ?
C16 C15 S3 122.61(19) . . ?
C20 C15 S3 116.4(2) . . ?
C15 C16 C17 117.3(2) . . ?
C15 C16 S4 121.32(19) . . ?
C17 C16 S4 121.3(2) . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 S5 116.4(2) . . ?
C16 C17 S5 122.9(2) . . ?
C19 C18 C17 122.5(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 116.8(2) . . ?
C20 C19 C25 122.2(3) . . ?
C18 C19 C25 120.9(2) . . ?
C19 C20 C15 122.0(3) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C16 S4 C21 98.35(13) . . ?
C22 C21 S4 110.9(2) . . ?
C22 C21 H21A 109.5 . . ?
S4 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
S4 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C21 113.4(3) . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
C21 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 114.1(3) . . ?
C24 C23 H23A 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
O4 C24 O3 122.6(3) . . ?
O4 C24 C23 122.3(3) . . ?
O3 C24 C23 115.1(3) . . ?
C28A C25 C28 129.3(7) . . ?
C28A C25 C27 41.8(9) . . ?
C28 C25 C27 111.5(5) . . ?
C28A C25 C19 116.2(7) . . ?
C28 C25 C19 113.7(3) . . ?
C27 C25 C19 109.6(4) . . ?
C28A C25 C27A 113.0(10) . . ?
C28 C25 C27A 57.3(10) . . ?
C27 C25 C27A 141.8(7) . . ?
C19 C25 C27A 108.0(7) . . ?
C28A C25 C26 65.1(10) . . ?
C28 C25 C26 108.4(5) . . ?
C27 C25 C26 106.5(4) . . ?
C19 C25 C26 106.8(3) . . ?
C27A C25 C26 55.2(10) . . ?
C28A C25 C26A 109.3(10) . . ?
C28 C25 C26A 47.9(9) . . ?
C27 C25 C26A 71.8(9) . . ?
C19 C25 C26A 104.5(6) . . ?
C27A C25 C26A 105.0(10) . . ?
C26 C25 C26A 147.0(7) . . ?
C29 S5 C17 106.33(12) . . ?
C34 C29 C30 121.0(2) . . ?
C34 C29 S5 115.9(2) . . ?
C30 C29 S5 122.9(2) . . ?
C29 C30 C31 117.3(2) . . ?
C29 C30 S6 121.1(2) . . ?
C31 C30 S6 121.6(2) . . ?
C32 C31 C30 120.8(2) . . ?
C32 C31 S7 116.5(2) . . ?
C30 C31 S7 122.4(2) . . ?
C31 C32 C33 121.8(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 117.1(2) . . ?
C32 C33 C39 121.4(2) . . ?
C34 C33 C39 121.2(3) . . ?
C29 C34 C33 121.9(3) . . ?
C29 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C30 S6 C35 97.47(15) . . ?
C36 C35 S6 109.3(3) . . ?
C36 C35 H35A 109.8 . . ?
S6 C35 H35A 109.8 . . ?
C36 C35 H35B 109.8 . . ?
S6 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 110.5(4) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 110.5(3) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
O5 C38 O6 125.6(4) . . ?
O5 C38 C37 121.1(4) . . ?
O6 C38 C37 113.2(4) . . ?
C38 O6 H6A 109.5 . . ?
C43 S7 C31 104.77(12) . . ?
C41 C39 C40 110.3(5) . . ?
C41 C39 C42 108.3(4) . . ?
C40 C39 C42 106.8(4) . . ?
C41 C39 C33 112.5(3) . . ?
C40 C39 C33 107.9(3) . . ?
C42 C39 C33 110.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 121.1(3) . . ?
C48 C43 S7 115.6(2) . . ?
C44 C43 S7 123.2(2) . . ?
C43 C44 C45 116.9(2) . . ?
C43 C44 S8 120.7(2) . . ?
C45 C44 S8 122.4(2) . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 S1 115.1(2) . . ?
C44 C45 S1 124.4(2) . . ?
C45 C46 C47 122.7(3) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
C48 C47 C46 116.8(2) . . ?
C48 C47 C53 122.7(3) . . ?
C46 C47 C53 120.3(3) . . ?
C47 C48 C43 121.9(3) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C44 S8 C49 102.08(13) . . ?
C50 C49 S8 114.9(2) . . ?
C50 C49 H49A 108.5 . . ?
S8 C49 H49A 108.5 . . ?
C50 C49 H49B 108.5 . . ?
S8 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
C51 C50 C49 115.0(2) . . ?
C51 C50 H50A 108.5 . . ?
C49 C50 H50A 108.5 . . ?
C51 C50 H50B 108.5 . . ?
C49 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C52 C51 C50 115.4(3) . . ?
C52 C51 H51A 108.4 . . ?
C50 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
C50 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
O8 C52 O7 122.5(3) . . ?
O8 C52 C51 122.0(3) . . ?
O7 C52 C51 115.5(3) . . ?
C52 O7 H7 109.5 . . ?
C55 C53 C54 108.8(3) . . ?
C55 C53 C47 109.8(3) . . ?
C54 C53 C47 112.8(3) . . ?
C55 C53 C56 109.6(4) . . ?
C54 C53 C56 107.9(3) . . ?
C47 C53 C56 107.8(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        29.56
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_e1390a
_database_code_depnum_ccdc_archive 'CCDC 1504486'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H72 O12 S4, C H Cl3'
_chemical_formula_sum            'C57 H73 Cl3 O12 S4'
_chemical_formula_weight         1184.74

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.1566(9)
_cell_length_b                   13.6474(7)
_cell_length_c                   28.4065(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.503(2)
_cell_angle_gamma                90.00
_cell_volume                     5870.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2196
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      20.90

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9384
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44397
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.52
_reflns_number_total             13150
_reflns_number_gt                7191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0951P)²+4.0722P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13150
_refine_ls_number_parameters     701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1787
_refine_ls_R_factor_gt           0.0943
_refine_ls_wR_factor_ref         0.2653
_refine_ls_wR_factor_gt          0.2132
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.05911(10) 0.62300(10) 0.31945(5) 0.0261(3) Uani 1 1 d . . .
C1 C 0.1589(4) 0.6201(4) 0.28928(17) 0.0223(12) Uani 1 1 d . . .
C2 C 0.2418(4) 0.6261(3) 0.31293(17) 0.0223(12) Uani 1 1 d . . .
C3 C 0.3169(4) 0.6094(4) 0.28686(18) 0.0209(11) Uani 1 1 d . . .
C4 C 0.3077(4) 0.5831(4) 0.23935(17) 0.0243(12) Uani 1 1 d . . .
H4 H 0.3594 0.5712 0.2225 0.029 Uiso 1 1 calc R . .
C5 C 0.2268(4) 0.5739(4) 0.21616(16) 0.0211(12) Uani 1 1 d . . .
C6 C 0.1517(4) 0.5937(4) 0.24215(18) 0.0258(13) Uani 1 1 d . . .
H6 H 0.0947 0.5887 0.2270 0.031 Uiso 1 1 calc R . .
O1 O 0.2480(3) 0.6545(3) 0.35924(12) 0.0250(9) Uani 1 1 d . . .
C7 C 0.2747(4) 0.5789(4) 0.39275(18) 0.0303(14) Uani 1 1 d . . .
H7A H 0.3294 0.5991 0.4104 0.036 Uiso 1 1 calc R . .
H7B H 0.2868 0.5172 0.3759 0.036 Uiso 1 1 calc R . .
C8 C 0.2020(5) 0.5628(5) 0.4263(2) 0.0358(15) Uani 1 1 d . . .
H8A H 0.1518 0.5294 0.4096 0.043 Uiso 1 1 calc R . .
H8B H 0.1809 0.6269 0.4376 0.043 Uiso 1 1 calc R . .
C9 C 0.2337(4) 0.5014(4) 0.46803(18) 0.0310(14) Uani 1 1 d . . .
H9A H 0.2288 0.4312 0.4595 0.037 Uiso 1 1 calc R . .
H9B H 0.2969 0.5158 0.4753 0.037 Uiso 1 1 calc R . .
C10 C 0.1827(5) 0.5198(4) 0.51091(19) 0.0319(15) Uani 1 1 d . . .
O2 O 0.1103(3) 0.5571(4) 0.50969(14) 0.0477(13) Uani 1 1 d . . .
O3 O 0.2234(3) 0.4900(3) 0.55024(14) 0.0428(12) Uani 1 1 d . . .
H3 H 0.1954 0.5093 0.5734 0.064 Uiso 1 1 calc R . .
C11 C 0.2128(4) 0.5414(4) 0.16480(17) 0.0232(12) Uani 1 1 d . . .
C12 C 0.1561(4) 0.6160(4) 0.13717(19) 0.0316(14) Uani 1 1 d . . .
H12A H 0.1507 0.5964 0.1040 0.047 Uiso 1 1 calc R . .
H12B H 0.1838 0.6808 0.1397 0.047 Uiso 1 1 calc R . .
H12C H 0.0972 0.6187 0.1501 0.047 Uiso 1 1 calc R . .
C13 C 0.3007(4) 0.5289(5) 0.1404(2) 0.0363(15) Uani 1 1 d . . .
H13A H 0.3360 0.4780 0.1566 0.054 Uiso 1 1 calc R . .
H13B H 0.3333 0.5910 0.1416 0.054 Uiso 1 1 calc R . .
H13C H 0.2889 0.5099 0.1075 0.054 Uiso 1 1 calc R . .
C14 C 0.1666(5) 0.4429(4) 0.1644(2) 0.0357(15) Uani 1 1 d . . .
H14A H 0.1076 0.4503 0.1768 0.054 Uiso 1 1 calc R . .
H14B H 0.2010 0.3966 0.1841 0.054 Uiso 1 1 calc R . .
H14C H 0.1613 0.4180 0.1320 0.054 Uiso 1 1 calc R . .
S2 S 0.42560(10) 0.60309(10) 0.31288(5) 0.0265(3) Uani 1 1 d . . .
C15 C 0.4444(4) 0.7098(4) 0.34792(17) 0.0238(12) Uani 1 1 d . . .
C16 C 0.4295(4) 0.8043(4) 0.33187(17) 0.0250(13) Uani 1 1 d . . .
C17 C 0.4598(4) 0.8836(4) 0.35910(17) 0.0221(12) Uani 1 1 d . . .
C18 C 0.5047(4) 0.8664(4) 0.40137(19) 0.0265(13) Uani 1 1 d . . .
H18 H 0.5256 0.9210 0.4194 0.032 Uiso 1 1 calc R . .
C19 C 0.5210(4) 0.7723(4) 0.41901(18) 0.0261(13) Uani 1 1 d . . .
C20 C 0.4890(4) 0.6941(4) 0.39131(17) 0.0263(13) Uani 1 1 d . . .
H20 H 0.4978 0.6290 0.4023 0.032 Uiso 1 1 calc R . .
O4 O 0.3818(3) 0.8195(3) 0.28968(12) 0.0249(9) Uani 1 1 d . . .
C21 C 0.4365(4) 0.8278(5) 0.24939(19) 0.0346(15) Uani 1 1 d . . .
H21A H 0.4763 0.7705 0.2477 0.042 Uiso 1 1 calc R . .
H21B H 0.4730 0.8879 0.2518 0.042 Uiso 1 1 calc R . .
C22 C 0.3746(4) 0.8321(4) 0.20635(17) 0.0267(13) Uani 1 1 d . . .
H22A H 0.3334 0.8879 0.2089 0.032 Uiso 1 1 calc R . .
H22B H 0.3394 0.7710 0.2037 0.032 Uiso 1 1 calc R . .
C23 C 0.4294(5) 0.8445(5) 0.16264(19) 0.0351(15) Uani 1 1 d . . .
H23A H 0.4556 0.9109 0.1629 0.042 Uiso 1 1 calc R . .
H23B H 0.4785 0.7965 0.1641 0.042 Uiso 1 1 calc R . .
C24 C 0.3761(5) 0.8303(4) 0.11719(19) 0.0331(15) Uani 1 1 d . . .
O5 O 0.3070(4) 0.7873(4) 0.11343(15) 0.0542(15) Uani 1 1 d . . .
O6 O 0.4143(4) 0.8680(4) 0.08045(14) 0.0553(15) Uani 1 1 d . . .
H6A H 0.3913 0.8442 0.0556 0.083 Uiso 1 1 calc R . .
C25 C 0.5732(4) 0.7569(4) 0.46643(19) 0.0292(13) Uani 1 1 d . . .
C26 C 0.6704(5) 0.7818(6) 0.4596(3) 0.0527(19) Uani 1 1 d . . .
H26A H 0.6932 0.7399 0.4349 0.079 Uiso 1 1 calc R . .
H26B H 0.7047 0.7707 0.4892 0.079 Uiso 1 1 calc R . .
H26C H 0.6754 0.8507 0.4503 0.079 Uiso 1 1 calc R . .
C27 C 0.5395(5) 0.8254(5) 0.50437(19) 0.0382(16) Uani 1 1 d . . .
H27A H 0.5475 0.8936 0.4947 0.057 Uiso 1 1 calc R . .
H27B H 0.5727 0.8136 0.5342 0.057 Uiso 1 1 calc R . .
H27C H 0.4766 0.8128 0.5085 0.057 Uiso 1 1 calc R . .
C28 C 0.5657(5) 0.6513(5) 0.4836(2) 0.0435(18) Uani 1 1 d . . .
H28A H 0.5032 0.6342 0.4860 0.065 Uiso 1 1 calc R . .
H28B H 0.5961 0.6449 0.5146 0.065 Uiso 1 1 calc R . .
H28C H 0.5929 0.6072 0.4612 0.065 Uiso 1 1 calc R . .
S3 S 0.45388(10) 1.00705(10) 0.34046(5) 0.0280(3) Uani 1 1 d . . .
C29 C 0.3492(4) 1.0246(4) 0.31223(17) 0.0212(12) Uani 1 1 d . . .
C30 C 0.2704(4) 1.0043(4) 0.33390(16) 0.0213(12) Uani 1 1 d . . .
C31 C 0.1905(4) 1.0331(4) 0.31175(18) 0.0220(12) Uani 1 1 d . . .
C32 C 0.1905(4) 1.0817(4) 0.26796(17) 0.0219(12) Uani 1 1 d . . .
H32 H 0.1357 1.1009 0.2532 0.026 Uiso 1 1 calc R . .
C33 C 0.2682(4) 1.1023(4) 0.24570(17) 0.0205(12) Uani 1 1 d . . .
C34 C 0.3471(4) 1.0740(4) 0.26904(17) 0.0241(12) Uani 1 1 d . . .
H34 H 0.4014 1.0889 0.2551 0.029 Uiso 1 1 calc R . .
O7 O 0.2729(3) 0.9504(3) 0.37492(12) 0.0254(9) Uani 1 1 d . . .
C35 C 0.2659(5) 1.0043(4) 0.41808(18) 0.0355(16) Uani 1 1 d . . .
H35A H 0.2037 1.0233 0.4222 0.043 Uiso 1 1 calc R . .
H35B H 0.3019 1.0648 0.4170 0.043 Uiso 1 1 calc R . .
C36 C 0.2980(5) 0.9417(4) 0.45839(18) 0.0352(16) Uani 1 1 d . . .
H36A H 0.2762 0.9696 0.4879 0.042 Uiso 1 1 calc R . .
H36B H 0.3633 0.9442 0.4606 0.042 Uiso 1 1 calc R . .
C37 C 0.2697(5) 0.8363(4) 0.4549(2) 0.0352(15) Uani 1 1 d . . .
H37A H 0.2053 0.8337 0.4476 0.042 Uiso 1 1 calc R . .
H37B H 0.2996 0.8051 0.4285 0.042 Uiso 1 1 calc R . .
C38 C 0.2902(5) 0.7788(5) 0.49888(19) 0.0334(15) Uani 1 1 d . . .
O8 O 0.3290(4) 0.7003(3) 0.49996(14) 0.0443(13) Uani 1 1 d . . .
O9 O 0.2619(4) 0.8198(4) 0.53735(15) 0.0578(16) Uani 1 1 d . . .
H9 H 0.2802 0.7876 0.5610 0.087 Uiso 1 1 calc R . .
C39 C 0.2708(4) 1.1520(4) 0.19733(17) 0.0244(13) Uani 1 1 d . . .
C40 C 0.3118(4) 1.0791(4) 0.16256(18) 0.0329(15) Uani 1 1 d . . .
H40A H 0.3731 1.0653 0.1729 0.049 Uiso 1 1 calc R . .
H40B H 0.3104 1.1079 0.1309 0.049 Uiso 1 1 calc R . .
H40C H 0.2778 1.0180 0.1619 0.049 Uiso 1 1 calc R . .
C41 C 0.1796(4) 1.1804(4) 0.17795(19) 0.0265(13) Uani 1 1 d . . .
H41A H 0.1422 1.1219 0.1755 0.040 Uiso 1 1 calc R . .
H41B H 0.1843 1.2099 0.1467 0.040 Uiso 1 1 calc R . .
H41C H 0.1534 1.2278 0.1992 0.040 Uiso 1 1 calc R . .
C42 C 0.3306(4) 1.2437(4) 0.20133(19) 0.0304(14) Uani 1 1 d . . .
H42A H 0.3084 1.2880 0.2253 0.046 Uiso 1 1 calc R . .
H42B H 0.3301 1.2774 0.1709 0.046 Uiso 1 1 calc R . .
H42C H 0.3911 1.2238 0.2104 0.046 Uiso 1 1 calc R . .
S4 S 0.08683(10) 1.02758(10) 0.33842(5) 0.0256(3) Uani 1 1 d . . .
C43 C 0.0727(4) 0.9089(4) 0.36138(17) 0.0207(12) Uani 1 1 d . . .
C44 C 0.0820(4) 0.8234(4) 0.33381(17) 0.0219(12) Uani 1 1 d . . .
C45 C 0.0585(4) 0.7333(4) 0.35217(17) 0.0220(12) Uani 1 1 d . . .
C46 C 0.0215(4) 0.7285(4) 0.39635(17) 0.0210(12) Uani 1 1 d . . .
H46 H 0.0052 0.6664 0.4084 0.025 Uiso 1 1 calc R . .
C47 C 0.0079(4) 0.8119(4) 0.42305(16) 0.0205(12) Uani 1 1 d . . .
C48 C 0.0359(4) 0.9017(4) 0.40556(17) 0.0208(11) Uani 1 1 d . . .
H48 H 0.0299 0.9591 0.4240 0.025 Uiso 1 1 calc R . .
O10 O 0.1163(3) 0.8324(3) 0.28982(12) 0.0252(9) Uani 1 1 d . . .
C49 C 0.0509(4) 0.8357(5) 0.25255(18) 0.0303(14) Uani 1 1 d . . .
H49A H 0.0053 0.8850 0.2595 0.036 Uiso 1 1 calc R . .
H49B H 0.0218 0.7710 0.2488 0.036 Uiso 1 1 calc R . .
C50 C 0.0954(4) 0.8627(4) 0.20811(18) 0.0283(14) Uani 1 1 d . . .
H50A H 0.1436 0.8156 0.2026 0.034 Uiso 1 1 calc R . .
H50B H 0.1219 0.9288 0.2116 0.034 Uiso 1 1 calc R . .
C51 C 0.0295(5) 0.8619(4) 0.16590(18) 0.0334(15) Uani 1 1 d . . .
H51A H 0.0103 0.7937 0.1595 0.040 Uiso 1 1 calc R . .
H51B H -0.0232 0.9005 0.1736 0.040 Uiso 1 1 calc R . .
C52 C 0.0684(5) 0.9038(4) 0.12213(19) 0.0325(15) Uani 1 1 d . . .
O11 O 0.0209(4) 0.8846(4) 0.08391(15) 0.0614(16) Uani 1 1 d . . .
H11 H 0.0411 0.9155 0.0612 0.092 Uiso 1 1 calc R . .
O12 O 0.1338(4) 0.9539(4) 0.12281(15) 0.0566(15) Uani 1 1 d . . .
C53 C -0.0329(4) 0.8064(4) 0.47170(17) 0.0245(13) Uani 1 1 d . . .
C54 C 0.0396(5) 0.8183(5) 0.51025(19) 0.0425(18) Uani 1 1 d . . .
H54A H 0.0129 0.8218 0.5410 0.064 Uiso 1 1 calc R . .
H54B H 0.0727 0.8786 0.5048 0.064 Uiso 1 1 calc R . .
H54C H 0.0797 0.7620 0.5097 0.064 Uiso 1 1 calc R . .
C55 C -0.1034(5) 0.8866(4) 0.4757(2) 0.0420(19) Uani 1 1 d . . .
H55A H -0.1478 0.8797 0.4498 0.063 Uiso 1 1 calc R . .
H55B H -0.0754 0.9512 0.4740 0.063 Uiso 1 1 calc R . .
H55C H -0.1318 0.8800 0.5059 0.063 Uiso 1 1 calc R . .
C56 C -0.0786(4) 0.7076(4) 0.47866(19) 0.0320(15) Uani 1 1 d . . .
H56A H -0.1238 0.6976 0.4534 0.048 Uiso 1 1 calc R . .
H56B H -0.1064 0.7071 0.5092 0.048 Uiso 1 1 calc R . .
H56C H -0.0348 0.6548 0.4779 0.048 Uiso 1 1 calc R . .
C57 C 0.2510(5) 0.2748(4) 0.3489(2) 0.0408(17) Uani 1 1 d . . .
H57 H 0.2539 0.2098 0.3329 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.35503(16) 0.30035(18) 0.37542(9) 0.0764(7) Uani 1 1 d . . .
Cl2 Cl 0.21913(17) 0.36336(14) 0.30689(7) 0.0630(6) Uani 1 1 d . . .
Cl3 Cl 0.17347(14) 0.26754(14) 0.39247(6) 0.0540(5) 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 C45 1.770(5) . ?
S1 C1 1.771(5) . ?
C1 C6 1.387(7) . ?
C1 C2 1.401(8) . ?
C2 O1 1.371(6) . ?
C2 C3 1.403(7) . ?
C3 C4 1.397(7) . ?
C3 S2 1.778(6) . ?
C4 C5 1.372(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(7) . ?
C5 C11 1.531(7) . ?
C6 H6 0.9500 . ?
O1 C7 1.449(6) . ?
C7 C8 1.504(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.512(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.493(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O2 1.209(8) . ?
C10 O3 1.316(7) . ?
O3 H3 0.8400 . ?
C11 C14 1.517(8) . ?
C11 C12 1.527(8) . ?
C11 C13 1.537(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S2 C15 1.780(5) . ?
C15 C16 1.384(7) . ?
C15 C20 1.396(8) . ?
C16 O4 1.388(6) . ?
C16 C17 1.396(8) . ?
C17 C18 1.374(8) . ?
C17 S3 1.767(5) . ?
C18 C19 1.396(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(8) . ?
C19 C25 1.546(8) . ?
C20 H20 0.9500 . ?
O4 C21 1.447(6) . ?
C21 C22 1.510(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.533(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.506(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O5 1.202(8) . ?
C24 O6 1.320(7) . ?
O6 H6A 0.8400 . ?
C25 C28 1.527(8) . ?
C25 C26 1.533(9) . ?
C25 C27 1.532(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S3 C29 1.762(6) . ?
C29 C30 1.396(7) . ?
C29 C34 1.399(7) . ?
C30 O7 1.377(6) . ?
C30 C31 1.396(8) . ?
C31 C32 1.409(7) . ?
C31 S4 1.776(5) . ?
C32 C33 1.391(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(8) . ?
C33 C39 1.534(6) . ?
C34 H34 0.9500 . ?
O7 C35 1.438(6) . ?
C35 C36 1.493(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.502(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.496(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O8 1.221(7) . ?
C38 O9 1.316(7) . ?
O9 H9 0.8400 . ?
C39 C41 1.516(8) . ?
C39 C42 1.546(8) . ?
C39 C40 1.551(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S4 C43 1.763(5) . ?
C43 C48 1.399(6) . ?
C43 C44 1.416(7) . ?
C44 O10 1.379(5) . ?
C44 C45 1.388(7) . ?
C45 C46 1.398(6) . ?
C46 C47 1.389(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(7) . ?
C47 C53 1.540(6) . ?
C48 H48 0.9500 . ?
O10 C49 1.419(7) . ?
C49 C50 1.503(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.527(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.511(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O12 1.203(7) . ?
C52 O11 1.303(8) . ?
O11 H11 0.8400 . ?
C53 C54 1.526(9) . ?
C53 C56 1.533(7) . ?
C53 C55 1.537(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Cl3 1.746(7) . ?
C57 Cl1 1.752(8) . ?
C57 Cl2 1.752(7) . ?
C57 H57 1.0000 . ?

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
C45 S1 C1 107.3(3) . . ?
C6 C1 C2 120.6(5) . . ?
C6 C1 S1 116.1(5) . . ?
C2 C1 S1 122.3(4) . . ?
O1 C2 C1 119.9(5) . . ?
O1 C2 C3 122.0(5) . . ?
C1 C2 C3 117.9(5) . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 S2 116.1(4) . . ?
C2 C3 S2 123.1(4) . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.2(5) . . ?
C4 C5 C11 124.6(5) . . ?
C6 C5 C11 118.2(5) . . ?
C1 C6 C5 121.6(6) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 O1 C7 115.8(4) . . ?
O1 C7 C8 109.2(5) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8 C9 111.2(5) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 112.8(5) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 O3 123.0(5) . . ?
O2 C10 C9 123.3(6) . . ?
O3 C10 C9 113.6(6) . . ?
C10 O3 H3 109.5 . . ?
C14 C11 C12 109.7(5) . . ?
C14 C11 C5 108.0(4) . . ?
C12 C11 C5 110.4(4) . . ?
C14 C11 C13 107.9(5) . . ?
C12 C11 C13 108.8(5) . . ?
C5 C11 C13 112.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 S2 C15 108.4(3) . . ?
C16 C15 C20 119.9(5) . . ?
C16 C15 S2 124.0(4) . . ?
C20 C15 S2 115.4(4) . . ?
C15 C16 O4 119.7(5) . . ?
C15 C16 C17 119.7(5) . . ?
O4 C16 C17 120.6(5) . . ?
C18 C17 C16 119.4(5) . . ?
C18 C17 S3 116.2(4) . . ?
C16 C17 S3 124.2(4) . . ?
C17 C18 C19 122.9(5) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C20 116.6(5) . . ?
C18 C19 C25 120.9(5) . . ?
C20 C19 C25 122.5(5) . . ?
C15 C20 C19 121.5(5) . . ?
C15 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C16 O4 C21 113.6(4) . . ?
O4 C21 C22 106.6(5) . . ?
O4 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O4 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 108.7(5) . . ?
C21 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
C21 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 113.0(6) . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C22 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
O5 C24 O6 122.1(6) . . ?
O5 C24 C23 124.9(5) . . ?
O6 C24 C23 113.0(6) . . ?
C24 O6 H6A 109.5 . . ?
C28 C25 C26 109.6(6) . . ?
C28 C25 C27 108.6(5) . . ?
C26 C25 C27 107.8(5) . . ?
C28 C25 C19 111.4(5) . . ?
C26 C25 C19 108.5(5) . . ?
C27 C25 C19 110.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 S3 C17 107.4(3) . . ?
C30 C29 C34 119.7(5) . . ?
C30 C29 S3 122.9(4) . . ?
C34 C29 S3 116.8(4) . . ?
O7 C30 C31 121.5(5) . . ?
O7 C30 C29 119.1(5) . . ?
C31 C30 C29 119.2(4) . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 S4 124.2(4) . . ?
C32 C31 S4 115.5(5) . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 117.0(5) . . ?
C32 C33 C39 123.5(5) . . ?
C34 C33 C39 119.5(5) . . ?
C33 C34 C29 122.4(5) . . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
C30 O7 C35 116.6(4) . . ?
O7 C35 C36 109.1(4) . . ?
O7 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O7 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 C37 114.6(5) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 113.6(5) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
O8 C38 O9 121.7(5) . . ?
O8 C38 C37 124.3(5) . . ?
O9 C38 C37 114.0(5) . . ?
C38 O9 H9 109.5 . . ?
C41 C39 C33 112.3(4) . . ?
C41 C39 C42 110.0(5) . . ?
C33 C39 C42 109.2(5) . . ?
C41 C39 C40 108.5(5) . . ?
C33 C39 C40 108.2(4) . . ?
C42 C39 C40 108.4(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 S4 C31 108.7(3) . . ?
C48 C43 C44 119.5(4) . . ?
C48 C43 S4 117.1(4) . . ?
C44 C43 S4 122.4(3) . . ?
O10 C44 C45 122.1(5) . . ?
O10 C44 C43 118.6(4) . . ?
C45 C44 C43 119.2(4) . . ?
C44 C45 C46 119.9(5) . . ?
C44 C45 S1 123.3(4) . . ?
C46 C45 S1 116.3(4) . . ?
C47 C46 C45 121.7(5) . . ?
C47 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C46 C47 C48 118.1(4) . . ?
C46 C47 C53 121.7(4) . . ?
C48 C47 C53 120.2(4) . . ?
C47 C48 C43 121.4(5) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C44 O10 C49 113.6(4) . . ?
O10 C49 C50 108.0(5) . . ?
O10 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O10 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 C51 110.8(5) . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 112.2(5) . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
O12 C52 O11 123.5(5) . . ?
O12 C52 C51 123.5(6) . . ?
O11 C52 C51 112.9(6) . . ?
C52 O11 H11 109.5 . . ?
C54 C53 C56 108.4(5) . . ?
C54 C53 C55 110.6(5) . . ?
C56 C53 C55 107.3(5) . . ?
C54 C53 C47 109.5(5) . . ?
C56 C53 C47 111.1(4) . . ?
C55 C53 C47 109.8(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl3 C57 Cl1 109.2(4) . . ?
Cl3 C57 Cl2 110.3(4) . . ?
Cl1 C57 Cl2 111.8(4) . . ?
Cl3 C57 H57 108.5 . . ?
Cl1 C57 H57 108.5 . . ?
Cl2 C57 H57 108.5 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_e3697a_a
_database_code_depnum_ccdc_archive 'CCDC 1504487'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C72 H72 O8 S8), C H Cl2, 2(H2 O)'
_chemical_formula_sum            'C145 H150 Cl2 O18 S16'
_chemical_formula_weight         2764.50

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.2472(3)
_cell_length_b                   15.6106(4)
_cell_length_c                   20.6330(6)
_cell_angle_alpha                92.390(2)
_cell_angle_beta                 96.8950(10)
_cell_angle_gamma                96.8010(10)
_cell_volume                     3882.40(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    21000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1454
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.315
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21001
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_v_R_equivalents   0.0346
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.604
_diffrn_reflns_theta_max         30.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             21001
_reflns_number_gt                15259
_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.
 Because we didn't identify the solvents we used 
the squezze command
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1357P)²+0.8488P] 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         21001
_refine_ls_number_parameters     844
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.2153
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.116
_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 0.46465(5) 0.57395(3) 0.90898(3) 0.03169(13) Uani 1 1 d . . . . .
C1 C 0.45250(17) 0.47662(12) 0.86017(10) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.46334(17) 0.47385(13) 0.79322(10) 0.0265(4) Uani 1 1 d . . . . .
C3 C 0.44531(17) 0.39263(13) 0.75953(10) 0.0267(4) Uani 1 1 d . . . . .
C4 C 0.43001(19) 0.31769(13) 0.79301(10) 0.0289(4) Uani 1 1 d . . . . .
H4 H 0.4204 0.2634 0.7692 0.035 Uiso 1 1 calc R U . . .
C5 C 0.42830(19) 0.31963(13) 0.86010(10) 0.0290(4) Uani 1 1 d . . . . .
C6 C 0.43628(19) 0.40080(13) 0.89267(10) 0.0284(4) Uani 1 1 d . . . . .
H6 H 0.4305 0.4043 0.9382 0.034 Uiso 1 1 calc R U . . .
S2 S 0.50024(5) 0.56984(3) 0.75389(3) 0.03389(14) Uani 1 1 d . . . . .
C7 C 0.6416(2) 0.55576(16) 0.73948(13) 0.0388(5) Uani 1 1 d . . . . .
H7A H 0.6913 0.5600 0.7813 0.047 Uiso 1 1 calc R U . . .
H7B H 0.6434 0.4987 0.7172 0.047 Uiso 1 1 calc R U . . .
C8 C 0.67703(19) 0.62719(15) 0.69698(12) 0.0351(5) Uani 1 1 d . . . . .
C9 C 0.6936(2) 0.71208(17) 0.72219(13) 0.0447(6) Uani 1 1 d . . . . .
H9 H 0.6866 0.7242 0.7669 0.054 Uiso 1 1 calc R U . . .
C10 C 0.7202(2) 0.77907(16) 0.68317(13) 0.0445(6) Uani 1 1 d . . . . .
H10 H 0.7313 0.8370 0.7011 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7306(2) 0.76211(16) 0.61791(12) 0.0378(5) Uani 1 1 d . . . . .
C12 C 0.7169(2) 0.67783(17) 0.59252(12) 0.0392(5) Uani 1 1 d . . . . .
H12 H 0.7264 0.6659 0.5482 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6894(2) 0.61037(16) 0.63174(12) 0.0384(5) Uani 1 1 d . . . . .
H13 H 0.6789 0.5525 0.6139 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7603(2) 0.83518(17) 0.57680(13) 0.0435(6) Uani 1 1 d . . . . .
O1 O 0.7765(2) 0.81940(14) 0.51918(10) 0.0628(6) Uani 1 1 d . . . . .
O2 O 0.7683(2) 0.91066(13) 0.60321(12) 0.0680(7) Uani 1 1 d . . . . .
H2 H 0.8159 0.9432 0.5867 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4069(3) 0.23853(14) 0.89746(11) 0.0453(7) Uani 1 1 d . . . . .
C16 C 0.4752(5) 0.2471(2) 0.96434(16) 0.1002(18) Uani 1 1 d . . . . .
H16A H 0.5533 0.2643 0.9596 0.150 Uiso 1 1 calc R U . . .
H16B H 0.4676 0.1915 0.9847 0.150 Uiso 1 1 calc R U . . .
H16C H 0.4488 0.2910 0.9919 0.150 Uiso 1 1 calc R U . . .
C17 C 0.2827(4) 0.2280(2) 0.9072(2) 0.0899(14) Uani 1 1 d . . . . .
H17A H 0.2656 0.2804 0.9297 0.135 Uiso 1 1 calc R U . . .
H17B H 0.2666 0.1783 0.9335 0.135 Uiso 1 1 calc R U . . .
H17C H 0.2372 0.2186 0.8645 0.135 Uiso 1 1 calc R U . . .
C18 C 0.4330(4) 0.15857(16) 0.86084(15) 0.0654(10) Uani 1 1 d . . . . .
H18A H 0.3808 0.1464 0.8208 0.098 Uiso 1 1 calc R U . . .
H18B H 0.4263 0.1092 0.8886 0.098 Uiso 1 1 calc R U . . .
H18C H 0.5088 0.1685 0.8496 0.098 Uiso 1 1 calc R U . . .
S3 S 0.44912(5) 0.37804(4) 0.67371(2) 0.03184(13) Uani 1 1 d . . . . .
C19 C 0.34506(18) 0.43719(14) 0.63584(10) 0.0296(4) Uani 1 1 d . . . . .
C20 C 0.23135(18) 0.41359(14) 0.63813(9) 0.0295(5) Uani 1 1 d . . . . .
C21 C 0.15756(18) 0.45945(15) 0.60048(10) 0.0318(5) Uani 1 1 d . . . . .
C22 C 0.19585(19) 0.52313(16) 0.56015(10) 0.0349(5) Uani 1 1 d . . . . .
H22 H 0.1437 0.5503 0.5329 0.042 Uiso 1 1 calc R U . . .
C23 C 0.30854(19) 0.54754(15) 0.55907(10) 0.0334(5) Uani 1 1 d . . . . .
C24 C 0.38093(19) 0.50415(15) 0.59796(10) 0.0334(5) Uani 1 1 d . . . . .
H24 H 0.4583 0.5206 0.5989 0.040 Uiso 1 1 calc R U . . .
S4 S 0.18563(5) 0.33534(4) 0.69144(3) 0.03269(14) Uani 1 1 d . . . . .
C25 C 0.1256(3) 0.24395(18) 0.63544(14) 0.0585(8) Uani 1 1 d . . . . .
H25A H 0.0655 0.2610 0.6039 0.070 Uiso 1 1 calc R U . . .
H25B H 0.1828 0.2235 0.6107 0.070 Uiso 1 1 calc R U . . .
C26 C 0.0802(3) 0.17384(16) 0.67634(13) 0.0495(7) Uani 1 1 d . . . . .
C27 C 0.1504(3) 0.1435(2) 0.72532(19) 0.0674(10) Uani 1 1 d . . . . .
H27 H 0.2267 0.1660 0.7317 0.081 Uiso 1 1 calc R U . . .
C28 C 0.1107(3) 0.0807(2) 0.7653(2) 0.0681(10) Uani 1 1 d . . . . .
H28 H 0.1599 0.0605 0.7988 0.082 Uiso 1 1 calc R U . . .
C29 C 0.0005(3) 0.04758(17) 0.75661(14) 0.0494(7) Uani 1 1 d . . . . .
C30 C -0.0700(3) 0.07583(17) 0.70825(13) 0.0487(7) Uani 1 1 d . . . . .
H30 H -0.1459 0.0522 0.7015 0.058 Uiso 1 1 calc R U . . .
C31 C -0.0298(3) 0.14027(18) 0.66841(13) 0.0497(7) Uani 1 1 d . . . . .
H31 H -0.0795 0.1609 0.6355 0.060 Uiso 1 1 calc R U . . .
C32 C -0.0384(3) -0.02042(19) 0.79982(15) 0.0532(7) Uani 1 1 d . . . . .
O3 O 0.0320(3) -0.0419(2) 0.84346(19) 0.1115(13) Uani 1 1 d . . . . .
H3 H 0.0188 -0.0951 0.8486 0.167 Uiso 1 1 calc R U . . .
O4 O -0.13619(19) -0.05459(14) 0.79118(11) 0.0611(6) Uani 1 1 d . . . . .
C33 C 0.3506(2) 0.62739(16) 0.52357(12) 0.0377(5) Uani 1 1 d . . . . .
C34 C 0.4529(2) 0.61061(19) 0.49102(13) 0.0472(6) Uani 1 1 d . . . . .
H34A H 0.5110 0.5961 0.5242 0.071 Uiso 1 1 calc R U . . .
H34B H 0.4804 0.6626 0.4699 0.071 Uiso 1 1 calc R U . . .
H34C H 0.4328 0.5625 0.4581 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3842(3) 0.7018(2) 0.57508(16) 0.0660(9) Uani 1 1 d . . . . .
H35A H 0.3186 0.7159 0.5942 0.099 Uiso 1 1 calc R U . . .
H35B H 0.4171 0.7525 0.5546 0.099 Uiso 1 1 calc R U . . .
H35C H 0.4385 0.6848 0.6095 0.099 Uiso 1 1 calc R U . . .
C36 C 0.2648(3) 0.6492(2) 0.46950(17) 0.0652(10) Uani 1 1 d . . . . .
H36A H 0.2417 0.5986 0.4391 0.098 Uiso 1 1 calc R U . . .
H36B H 0.2969 0.6972 0.4459 0.098 Uiso 1 1 calc R U . . .
H36C H 0.2003 0.6659 0.4885 0.098 Uiso 1 1 calc R U . . .
S5 S 0.01144(5) 0.43961(4) 0.59823(3) 0.03748(15) Uani 1 1 d . . . . .
C37 C -0.01372(18) 0.46066(15) 0.68009(10) 0.0311(5) Uani 1 1 d . . . . .
C38 C 0.02282(17) 0.53911(14) 0.71588(11) 0.0304(4) Uani 1 1 d . . . . .
C39 C -0.00591(18) 0.54805(14) 0.77953(11) 0.0305(4) Uani 1 1 d . . . . .
C40 C -0.07490(18) 0.48314(14) 0.80420(11) 0.0318(5) Uani 1 1 d . . . . .
H40 H -0.0949 0.4915 0.8469 0.038 Uiso 1 1 calc R U . . .
C41 C -0.11514(18) 0.40652(14) 0.76795(11) 0.0306(4) Uani 1 1 d . . . . .
C42 C -0.08173(18) 0.39578(15) 0.70623(11) 0.0317(5) Uani 1 1 d . . . . .
H42 H -0.1057 0.3430 0.6812 0.038 Uiso 1 1 calc R U . . .
S6 S 0.09579(5) 0.62592(4) 0.68062(3) 0.03606(14) Uani 1 1 d . . . . .
C43 C -0.0185(2) 0.6870(2) 0.6610(2) 0.0708(11) Uani 1 1 d . . . . .
H43A H -0.0801 0.6503 0.6339 0.085 Uiso 1 1 calc R U . . .
H43B H -0.0457 0.7068 0.7016 0.085 Uiso 1 1 calc R U . . .
C44 C 0.0199(2) 0.76339(19) 0.62415(17) 0.0531(8) Uani 1 1 d . . . . .
C45 C 0.0374(3) 0.8447(2) 0.65353(17) 0.0649(9) Uani 1 1 d . . . . .
H45 H 0.0224 0.8531 0.6973 0.078 Uiso 1 1 calc R U . . .
C46 C 0.0771(3) 0.9157(2) 0.62026(16) 0.0593(8) Uani 1 1 d . . . . .
H46 H 0.0894 0.9719 0.6413 0.071 Uiso 1 1 calc R U . . .
C47 C 0.0982(2) 0.90330(17) 0.55699(13) 0.0425(6) Uani 1 1 d . . . . .
C48 C 0.0808(3) 0.8202(2) 0.52628(15) 0.0607(8) Uani 1 1 d . . . . .
H48 H 0.0970 0.8112 0.4828 0.073 Uiso 1 1 calc R U . . .
C49 C 0.0400(3) 0.7518(2) 0.55994(18) 0.0660(9) Uani 1 1 d . . . . .
H49 H 0.0254 0.6957 0.5388 0.079 Uiso 1 1 calc R U . . .
C50 C 0.1402(2) 0.97709(17) 0.52011(13) 0.0445(6) Uani 1 1 d . . . . .
O5 O 0.1681(2) 0.96210(13) 0.46483(10) 0.0647(6) Uani 1 1 d . . . . .
O6 O 0.1455(2) 1.05215(13) 0.54647(11) 0.0710(7) Uani 1 1 d . . . . .
H6A H 0.1708 1.0885 0.5215 0.107 Uiso 1 1 calc R U . . .
C51 C -0.1835(2) 0.33225(15) 0.79626(12) 0.0370(5) Uani 1 1 d . . . . .
C52 C -0.2425(3) 0.36302(18) 0.85264(14) 0.0506(7) Uani 1 1 d . . . . .
H52A H -0.1873 0.3864 0.8894 0.076 Uiso 1 1 calc R U . . .
H52B H -0.2904 0.3142 0.8666 0.076 Uiso 1 1 calc R U . . .
H52C H -0.2875 0.4081 0.8380 0.076 Uiso 1 1 calc R U . . .
C53 C -0.2736(3) 0.2869(2) 0.74358(15) 0.0565(8) Uani 1 1 d . . . . .
H53A H -0.3245 0.3280 0.7285 0.085 Uiso 1 1 calc R U . . .
H53B H -0.3148 0.2381 0.7620 0.085 Uiso 1 1 calc R U . . .
H53C H -0.2388 0.2659 0.7066 0.085 Uiso 1 1 calc R U . . .
C54 C -0.1041(3) 0.26847(19) 0.82055(16) 0.0570(8) Uani 1 1 d . . . . .
H54A H -0.0653 0.2500 0.7845 0.086 Uiso 1 1 calc R U . . .
H54B H -0.1462 0.2180 0.8364 0.086 Uiso 1 1 calc R U . . .
H54C H -0.0500 0.2966 0.8562 0.086 Uiso 1 1 calc R U . . .
S7 S 0.03313(5) 0.64365(4) 0.83089(3) 0.03808(15) Uani 1 1 d . . . . .
C55 C 0.17993(19) 0.66505(14) 0.83626(11) 0.0328(5) Uani 1 1 d . . . . .
C56 C 0.25066(19) 0.60803(13) 0.86237(10) 0.0299(4) Uani 1 1 d . . . . .
C57 C 0.36513(19) 0.63532(13) 0.86993(11) 0.0294(4) Uani 1 1 d . . . . .
C58 C 0.4063(2) 0.71668(14) 0.85313(12) 0.0350(5) Uani 1 1 d . . . . .
H58 H 0.4841 0.7337 0.8591 0.042 Uiso 1 1 calc R U . . .
C59 C 0.3356(2) 0.77436(13) 0.82760(13) 0.0384(5) Uani 1 1 d . . . . .
C60 C 0.2228(2) 0.74705(14) 0.81937(13) 0.0385(5) Uani 1 1 d . . . . .
H60 H 0.1732 0.7850 0.8018 0.046 Uiso 1 1 calc R U . . .
S8 S 0.19928(5) 0.50435(3) 0.88513(3) 0.03249(14) Uani 1 1 d . . . . .
C61 C 0.1903(2) 0.53027(15) 0.97085(12) 0.0395(5) Uani 1 1 d . . . . .
H61A H 0.2600 0.5644 0.9916 0.047 Uiso 1 1 calc R U . . .
H61B H 0.1284 0.5647 0.9751 0.047 Uiso 1 1 calc R U . . .
C62 C 0.1709(2) 0.44628(16) 1.00327(11) 0.0366(5) Uani 1 1 d . . . . .
C63 C 0.2500(2) 0.42266(16) 1.05025(12) 0.0381(5) Uani 1 1 d . . . . .
H63 H 0.3160 0.4609 1.0632 0.046 Uiso 1 1 calc R U . . .
C64 C 0.2349(2) 0.34439(16) 1.07871(12) 0.0385(5) Uani 1 1 d . . . . .
H64 H 0.2902 0.3289 1.1109 0.046 Uiso 1 1 calc R U . . .
C65 C 0.1378(2) 0.28813(16) 1.06001(12) 0.0384(5) Uani 1 1 d . . . . .
C66 C 0.0592(2) 0.31118(19) 1.01276(13) 0.0467(6) Uani 1 1 d . . . . .
H66 H -0.0066 0.2728 0.9993 0.056 Uiso 1 1 calc R U . . .
C67 C 0.0754(2) 0.38982(19) 0.98470(13) 0.0449(6) Uani 1 1 d . . . . .
H67 H 0.0203 0.4052 0.9523 0.054 Uiso 1 1 calc R U . . .
C68 C 0.1181(2) 0.20686(18) 1.09364(14) 0.0465(6) Uani 1 1 d . . . . .
O7 O 0.19308(18) 0.18609(13) 1.13554(10) 0.0552(5) Uani 1 1 d . . . . .
H7 H 0.1676 0.1434 1.1550 0.083 Uiso 1 1 calc R U . . .
O8 O 0.0258(2) 0.16168(16) 1.07926(13) 0.0774(8) Uani 1 1 d . . . . .
C69 C 0.3847(3) 0.86062(16) 0.80303(19) 0.0607(9) Uani 1 1 d . . . . .
C70 C 0.3028(3) 0.9238(2) 0.7943(3) 0.0892(14) Uani 1 1 d . . . . .
H70A H 0.2461 0.9034 0.7575 0.134 Uiso 1 1 calc R U . . .
H70B H 0.3408 0.9801 0.7853 0.134 Uiso 1 1 calc R U . . .
H70C H 0.2677 0.9294 0.8343 0.134 Uiso 1 1 calc R U . . .
C71 C 0.4795(4) 0.9018(3) 0.8502(4) 0.157(3) Uani 1 1 d . . . . .
H71A H 0.4568 0.9050 0.8941 0.235 Uiso 1 1 calc R U . . .
H71B H 0.5030 0.9601 0.8373 0.235 Uiso 1 1 calc R U . . .
H71C H 0.5414 0.8672 0.8504 0.235 Uiso 1 1 calc R U . . .
C72 C 0.4207(8) 0.8402(3) 0.7366(4) 0.193(5) Uani 1 1 d . . . . .
H72A H 0.3600 0.8460 0.7022 0.289 Uiso 1 1 calc R U . . .
H72B H 0.4395 0.7810 0.7346 0.289 Uiso 1 1 calc R U . . .
H72C H 0.4857 0.8806 0.7304 0.289 Uiso 1 1 calc R U . . .
O9 O 0.3737(4) 0.8880(3) 0.4100(2) 0.1323(15) Uani 1 1 d . . . . .
Cl1 Cl 0.75893(19) 0.17209(18) 1.00516(16) 0.1084(9) Uani 0.5 1 d D . P . .
Cl2 Cl 0.7339(5) 0.0680(3) 0.89261(19) 0.0882(13) Uani 0.25 1 d D . P . .
C80 C 0.7921(11) 0.0820(7) 0.9775(4) 0.140(5) Uiso 0.5 1 d D . P . .
Cl3 Cl 0.8048(11) 0.0538(8) 0.9016(5) 0.202(5) Uiso 0.25 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.768(2) . ?
S1 C57 1.777(2) . ?
C1 C6 1.390(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.401(3) . ?
C2 S2 1.7711(19) . ?
C3 C4 1.388(3) . ?
C3 S3 1.783(2) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 C15 1.522(3) . ?
C6 H6 0.9500 . ?
S2 C7 1.828(3) . ?
C7 C8 1.503(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.386(4) . ?
C8 C13 1.390(3) . ?
C9 C10 1.378(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(4) . ?
C11 C14 1.486(3) . ?
C12 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O1 1.248(3) . ?
C14 O2 1.265(3) . ?
O2 H2 0.8400 . ?
C15 C16 1.518(4) . ?
C15 C18 1.518(4) . ?
C15 C17 1.549(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S3 C19 1.785(2) . ?
C19 C24 1.392(3) . ?
C19 C20 1.405(3) . ?
C20 C21 1.401(3) . ?
C20 S4 1.764(2) . ?
C21 C22 1.397(3) . ?
C21 S5 1.774(2) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(3) . ?
C23 C33 1.540(3) . ?
C24 H24 0.9500 . ?
S4 C25 1.823(3) . ?
C25 C26 1.505(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.374(4) . ?
C26 C27 1.383(5) . ?
C27 C28 1.389(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.362(4) . ?
C29 C32 1.487(4) . ?
C30 C31 1.407(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O4 1.241(4) . ?
C32 O3 1.255(4) . ?
O3 H3 0.8400 . ?
C33 C36 1.516(4) . ?
C33 C35 1.526(4) . ?
C33 C34 1.535(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S5 C37 1.777(2) . ?
C37 C38 1.400(3) . ?
C37 C42 1.401(3) . ?
C38 C39 1.405(3) . ?
C38 S6 1.765(2) . ?
C39 C40 1.394(3) . ?
C39 S7 1.777(2) . ?
C40 C41 1.389(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(3) . ?
C41 C51 1.526(3) . ?
C42 H42 0.9500 . ?
S6 C43 1.801(3) . ?
C43 C44 1.499(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.365(5) . ?
C44 C49 1.385(5) . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(4) . ?
C47 C50 1.482(3) . ?
C48 C49 1.375(4) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 O5 1.250(3) . ?
C50 O6 1.262(3) . ?
O6 H6A 0.8400 . ?
C51 C54 1.530(4) . ?
C51 C52 1.531(3) . ?
C51 C53 1.537(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
S7 C55 1.779(2) . ?
C55 C56 1.394(3) . ?
C55 C60 1.399(3) . ?
C56 C57 1.404(3) . ?
C56 S8 1.769(2) . ?
C57 C58 1.384(3) . ?
C58 C59 1.397(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(4) . ?
C59 C69 1.540(3) . ?
C60 H60 0.9500 . ?
S8 C61 1.817(2) . ?
C61 C62 1.503(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.380(4) . ?
C62 C67 1.383(4) . ?
C63 C64 1.380(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.396(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.376(4) . ?
C65 C68 1.480(3) . ?
C66 C67 1.382(4) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 O8 1.255(4) . ?
C68 O7 1.265(4) . ?
O7 H7 0.8400 . ?
C69 C71 1.487(6) . ?
C69 C70 1.488(5) . ?
C69 C72 1.521(7) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Cl1 C80 1.610(8) . ?
Cl2 Cl3 0.920(12) . ?
Cl2 C80 1.805(8) . ?
C80 Cl3 1.640(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C57 105.46(10) . . ?
C6 C1 C2 120.66(18) . . ?
C6 C1 S1 115.98(15) . . ?
C2 C1 S1 123.30(15) . . ?
C3 C2 C1 117.40(17) . . ?
C3 C2 S2 121.92(15) . . ?
C1 C2 S2 120.67(15) . . ?
C4 C3 C2 120.63(18) . . ?
C4 C3 S3 116.08(15) . . ?
C2 C3 S3 123.18(15) . . ?
C5 C4 C3 122.09(19) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 117.07(18) . . ?
C4 C5 C15 123.02(18) . . ?
C6 C5 C15 119.63(18) . . ?
C1 C6 C5 121.66(18) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 S2 C7 100.59(10) . . ?
C8 C7 S2 105.92(17) . . ?
C8 C7 H7A 110.6 . . ?
S2 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
S2 C7 H7B 110.6 . . ?
H7A C7 H7B 108.7 . . ?
C9 C8 C13 118.9(2) . . ?
C9 C8 C7 119.7(2) . . ?
C13 C8 C7 121.3(2) . . ?
C10 C9 C8 120.8(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 C14 120.9(2) . . ?
C10 C11 C14 119.3(2) . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.3(2) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
O1 C14 O2 123.8(2) . . ?
O1 C14 C11 119.1(2) . . ?
O2 C14 C11 117.1(2) . . ?
C14 O2 H2 109.5 . . ?
C16 C15 C18 108.3(3) . . ?
C16 C15 C5 111.3(2) . . ?
C18 C15 C5 112.1(2) . . ?
C16 C15 C17 108.3(3) . . ?
C18 C15 C17 109.7(3) . . ?
C5 C15 C17 107.1(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 S3 C19 105.84(10) . . ?
C24 C19 C20 120.4(2) . . ?
C24 C19 S3 116.57(17) . . ?
C20 C19 S3 122.77(16) . . ?
C21 C20 C19 117.16(18) . . ?
C21 C20 S4 122.04(16) . . ?
C19 C20 S4 120.61(17) . . ?
C22 C21 C20 121.1(2) . . ?
C22 C21 S5 115.45(18) . . ?
C20 C21 S5 123.42(15) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 117.09(19) . . ?
C24 C23 C33 121.2(2) . . ?
C22 C23 C33 121.2(2) . . ?
C23 C24 C19 122.6(2) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
C20 S4 C25 102.73(11) . . ?
C26 C25 S4 106.98(18) . . ?
C26 C25 H25A 110.3 . . ?
S4 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
S4 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C31 C26 C27 118.2(3) . . ?
C31 C26 C25 122.5(3) . . ?
C27 C26 C25 119.2(3) . . ?
C26 C27 C28 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 C32 121.4(3) . . ?
C28 C29 C32 118.6(3) . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C26 C31 C30 121.1(3) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
O4 C32 O3 122.7(3) . . ?
O4 C32 C29 120.2(3) . . ?
O3 C32 C29 117.1(3) . . ?
C32 O3 H3 109.5 . . ?
C36 C33 C35 112.0(3) . . ?
C36 C33 C34 106.5(2) . . ?
C35 C33 C34 108.5(2) . . ?
C36 C33 C23 112.1(2) . . ?
C35 C33 C23 107.4(2) . . ?
C34 C33 C23 110.3(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 S5 C37 104.94(10) . . ?
C38 C37 C42 120.4(2) . . ?
C38 C37 S5 123.66(15) . . ?
C42 C37 S5 115.77(17) . . ?
C37 C38 C39 117.74(18) . . ?
C37 C38 S6 121.08(16) . . ?
C39 C38 S6 121.08(17) . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 S7 115.81(17) . . ?
C38 C39 S7 123.21(16) . . ?
C41 C40 C39 121.7(2) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C42 117.45(19) . . ?
C40 C41 C51 122.1(2) . . ?
C42 C41 C51 120.1(2) . . ?
C41 C42 C37 121.8(2) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C38 S6 C43 97.85(11) . . ?
C44 C43 S6 108.97(19) . . ?
C44 C43 H43A 109.9 . . ?
S6 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
S6 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C45 C44 C49 119.2(2) . . ?
C45 C44 C43 120.8(3) . . ?
C49 C44 C43 120.1(3) . . ?
C44 C45 C46 121.1(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C47 C46 C45 119.3(3) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 C50 120.8(3) . . ?
C48 C47 C50 118.9(2) . . ?
C49 C48 C47 119.1(3) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C44 121.1(3) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?
O5 C50 O6 123.5(2) . . ?
O5 C50 C47 118.7(2) . . ?
O6 C50 C47 117.8(2) . . ?
C50 O6 H6A 109.5 . . ?
C41 C51 C54 107.4(2) . . ?
C41 C51 C52 112.3(2) . . ?
C54 C51 C52 109.8(2) . . ?
C41 C51 C53 110.5(2) . . ?
C54 C51 C53 109.9(2) . . ?
C52 C51 C53 107.0(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C39 S7 C55 106.21(10) . . ?
C56 C55 C60 120.4(2) . . ?
C56 C55 S7 122.82(17) . . ?
C60 C55 S7 116.42(18) . . ?
C55 C56 C57 117.79(19) . . ?
C55 C56 S8 121.64(17) . . ?
C57 C56 S8 120.57(17) . . ?
C58 C57 C56 121.1(2) . . ?
C58 C57 S1 115.61(17) . . ?
C56 C57 S1 122.95(16) . . ?
C57 C58 C59 121.2(2) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 H58 119.4 . . ?
C60 C59 C58 117.6(2) . . ?
C60 C59 C69 122.3(2) . . ?
C58 C59 C69 119.7(2) . . ?
C59 C60 C55 121.8(2) . . ?
C59 C60 H60 119.1 . . ?
C55 C60 H60 119.1 . . ?
C56 S8 C61 99.04(11) . . ?
C62 C61 S8 107.42(16) . . ?
C62 C61 H61A 110.2 . . ?
S8 C61 H61A 110.2 . . ?
C62 C61 H61B 110.2 . . ?
S8 C61 H61B 110.2 . . ?
H61A C61 H61B 108.5 . . ?
C63 C62 C67 118.8(2) . . ?
C63 C62 C61 120.6(2) . . ?
C67 C62 C61 120.6(2) . . ?
C62 C63 C64 121.1(2) . . ?
C62 C63 H63 119.4 . . ?
C64 C63 H63 119.4 . . ?
C63 C64 C65 119.6(2) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C66 C65 C64 119.4(2) . . ?
C66 C65 C68 120.9(2) . . ?
C64 C65 C68 119.7(2) . . ?
C65 C66 C67 120.4(2) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C66 C67 C62 120.7(3) . . ?
C66 C67 H67 119.7 . . ?
C62 C67 H67 119.7 . . ?
O8 C68 O7 122.8(3) . . ?
O8 C68 C65 117.7(3) . . ?
O7 C68 C65 119.5(2) . . ?
C68 O7 H7 109.5 . . ?
C71 C69 C70 107.3(4) . . ?
C71 C69 C72 111.5(5) . . ?
C70 C69 C72 108.0(4) . . ?
C71 C69 C59 110.4(3) . . ?
C70 C69 C59 112.8(3) . . ?
C72 C69 C59 106.9(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Cl3 Cl2 C80 64.8(6) . . ?
Cl1 C80 Cl3 127.6(8) . . ?
Cl1 C80 Cl2 106.8(6) . . ?
Cl3 C80 Cl2 30.5(4) . . ?
Cl2 Cl3 C80 84.7(8) . . ?

_refine_diff_density_max         1.296
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.088

_shelxl_version_number           2014/6


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 0.000 193 43 ' '
2 0.500 0.000 0.500 318 70 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_e3746a_a
_database_code_depnum_ccdc_archive 'CCDC 1504488'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C48 H53 O8 S8), 3(C10 H20 N4), 4(C3 H7 N O), H2 O'
_chemical_formula_sum            'C138 H196 N16 O21 S16'
_chemical_formula_weight         2928.06

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   41.2998(17)
_cell_length_b                   16.5977(7)
_cell_length_c                   29.4977(11)
_cell_angle_alpha                90
_cell_angle_beta                 125.5250(10)
_cell_angle_gamma                90
_cell_volume                     16456.4(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    67000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             6240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.273
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67396
_diffrn_reflns_av_unetI/netI     0.1103
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.368
_diffrn_reflns_theta_max         30.164
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             23231
_reflns_number_gt                10577
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.2000P)²+0.5979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23231
_refine_ls_number_parameters     923
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.2029
_refine_ls_R_factor_gt           0.1084
_refine_ls_wR_factor_ref         0.3609
_refine_ls_wR_factor_gt          0.2986
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.049
_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 0.70321(4) 0.84415(9) 0.57024(6) 0.0434(3) Uani 1 1 d . . . . .
C1 C 0.66537(15) 0.8495(3) 0.5817(2) 0.0357(11) Uani 1 1 d . . . . .
C2 C 0.62419(15) 0.8462(3) 0.53751(19) 0.0345(11) Uani 1 1 d . . . . .
C3 C 0.59792(14) 0.8485(3) 0.5526(2) 0.0340(10) Uani 1 1 d . . . . .
C4 C 0.61129(14) 0.8605(3) 0.6079(2) 0.0360(11) Uani 1 1 d . . . . .
H4 H 0.5925 0.8650 0.6165 0.043 Uiso 1 1 calc R U . . .
C5 C 0.65211(15) 0.8662(3) 0.65100(19) 0.0342(10) Uani 1 1 d . . . . .
C6 C 0.67862(15) 0.8594(3) 0.6369(2) 0.0375(11) Uani 1 1 d . . . . .
H6 H 0.7064 0.8616 0.6654 0.045 Uiso 1 1 calc R U . . .
S2 S 0.60954(4) 0.83306(8) 0.46834(5) 0.0427(3) Uani 1 1 d . . . . .
C7 C 0.57883(18) 0.9196(3) 0.4324(2) 0.0497(14) Uani 1 1 d . . . . .
H7A H 0.5733 0.9222 0.3950 0.060 Uiso 1 1 calc R U . . .
H7B H 0.5531 0.9120 0.4271 0.060 Uiso 1 1 calc R U . . .
C8 C 0.5966(2) 1.0003(4) 0.4619(2) 0.0563(17) Uani 1 1 d . . . . .
O1 O 0.5725(2) 1.0434(4) 0.4629(3) 0.115(2) Uani 1 1 d . . . . .
O2 O 0.63021(19) 1.0174(3) 0.4812(2) 0.0862(17) Uani 1 1 d . . . . .
C9 C 0.66710(16) 0.8697(3) 0.7120(2) 0.0400(11) Uani 1 1 d . . . . .
C10 C 0.6878(3) 0.7874(5) 0.7381(3) 0.084(3) Uani 1 1 d . . . . .
H10A H 0.7093 0.7794 0.7337 0.127 Uiso 1 1 calc R U . . .
H10B H 0.6683 0.7438 0.7192 0.127 Uiso 1 1 calc R U . . .
H10C H 0.6988 0.7872 0.7778 0.127 Uiso 1 1 calc R U . . .
C11 C 0.63454(19) 0.8852(5) 0.7193(3) 0.071(2) Uani 1 1 d . . . . .
H11A H 0.6457 0.8848 0.7591 0.107 Uiso 1 1 calc R U . . .
H11B H 0.6142 0.8430 0.7002 0.107 Uiso 1 1 calc R U . . .
H11C H 0.6225 0.9378 0.7034 0.107 Uiso 1 1 calc R U . . .
C12 C 0.6977(2) 0.9358(5) 0.7425(2) 0.067(2) Uani 1 1 d . . . . .
H12A H 0.6845 0.9884 0.7304 0.101 Uiso 1 1 calc R U . . .
H12B H 0.7174 0.9320 0.7341 0.101 Uiso 1 1 calc R U . . .
H12C H 0.7111 0.9298 0.7827 0.101 Uiso 1 1 calc R U . . .
S3 S 0.54546(4) 0.84107(7) 0.50350(5) 0.0392(3) Uani 1 1 d . . . . .
C13 C 0.53721(14) 0.7394(3) 0.48102(18) 0.0323(10) Uani 1 1 d . . . . .
C14 C 0.54642(13) 0.6737(3) 0.51671(18) 0.0285(9) Uani 1 1 d . . . . .
C15 C 0.53754(13) 0.5968(3) 0.49281(19) 0.0304(10) Uani 1 1 d . . . . .
C16 C 0.51685(14) 0.5872(3) 0.43577(19) 0.0344(10) Uani 1 1 d . . . . .
H16 H 0.5096 0.5343 0.4207 0.041 Uiso 1 1 calc R U . . .
C17 C 0.50630(14) 0.6514(3) 0.39962(19) 0.0373(11) Uani 1 1 d . . . . .
C18 C 0.51807(14) 0.7272(3) 0.4242(2) 0.0397(12) Uani 1 1 d . . . . .
H18 H 0.5128 0.7726 0.4012 0.048 Uiso 1 1 calc R U . . .
S4 S 0.56909(4) 0.69068(7) 0.58859(5) 0.0331(3) Uani 1 1 d . . . . .
C19 C 0.53550(15) 0.6403(3) 0.5993(2) 0.0376(11) Uani 1 1 d . . . . .
H19A H 0.5083 0.6408 0.5644 0.045 Uiso 1 1 calc R U . . .
H19B H 0.5438 0.5836 0.6101 0.045 Uiso 1 1 calc R U . . .
C20 C 0.53589(17) 0.6837(3) 0.6453(2) 0.0404(12) Uani 1 1 d . . . . .
O3 O 0.50175(12) 0.6981(3) 0.63475(16) 0.0515(10) Uani 1 1 d . . . . .
O4 O 0.56763(12) 0.7036(3) 0.68841(16) 0.0555(11) Uani 1 1 d . . . . .
C21 C 0.48791(19) 0.6383(4) 0.3384(2) 0.0501(14) Uani 1 1 d . . . . .
C22 C 0.5220(4) 0.6378(8) 0.3333(3) 0.143(3) Uani 1 1 d . . . . .
H22A H 0.5358 0.5859 0.3464 0.215 Uiso 1 1 calc R U . . .
H22B H 0.5405 0.6813 0.3560 0.215 Uiso 1 1 calc R U . . .
H22C H 0.5119 0.6457 0.2943 0.215 Uiso 1 1 calc R U . . .
C23 C 0.4689(4) 0.5559(8) 0.3181(3) 0.143(3) Uani 1 1 d . . . . .
H23A H 0.4612 0.5472 0.2802 0.215 Uiso 1 1 calc R U . . .
H23B H 0.4452 0.5530 0.3181 0.215 Uiso 1 1 calc R U . . .
H23C H 0.4879 0.5144 0.3429 0.215 Uiso 1 1 calc R U . . .
C24 C 0.4578(4) 0.7003(8) 0.3033(3) 0.143(3) Uani 1 1 d . . . . .
H24A H 0.4499 0.6957 0.2650 0.215 Uiso 1 1 calc R U . . .
H24B H 0.4690 0.7539 0.3179 0.215 Uiso 1 1 calc R U . . .
H24C H 0.4344 0.6925 0.3037 0.215 Uiso 1 1 calc R U . . .
S5 S 0.55149(3) 0.50642(7) 0.53180(5) 0.0324(3) Uani 1 1 d . . . . .
C25 C 0.60445(14) 0.5095(3) 0.57779(19) 0.0316(10) Uani 1 1 d . . . . .
C26 C 0.62926(14) 0.5152(3) 0.55912(19) 0.0311(10) Uani 1 1 d . . . . .
C27 C 0.67049(14) 0.5077(3) 0.6001(2) 0.0359(11) Uani 1 1 d . . . . .
C28 C 0.68556(15) 0.4933(3) 0.6552(2) 0.0386(11) Uani 1 1 d . . . . .
H28 H 0.7135 0.4876 0.6816 0.046 Uiso 1 1 calc R U . . .
C29 C 0.66109(15) 0.4868(3) 0.6734(2) 0.0388(11) Uani 1 1 d . . . . .
C30 C 0.62065(14) 0.4965(3) 0.6334(2) 0.0366(11) Uani 1 1 d . . . . .
H30 H 0.6033 0.4941 0.6446 0.044 Uiso 1 1 calc R U . . .
S6 S 0.60896(4) 0.53950(10) 0.48935(5) 0.0451(3) Uani 1 1 d . . . . .
C31 C 0.61833(19) 0.4506(4) 0.4641(3) 0.0637(18) Uani 1 1 d . . . . .
H31A H 0.6202 0.4656 0.4332 0.076 Uiso 1 1 calc R U . . .
H31B H 0.6443 0.4274 0.4943 0.076 Uiso 1 1 calc R U . . .
C32 C 0.5873(2) 0.3892(5) 0.4444(3) 0.0637(18) Uani 1 1 d D . . . .
O5 O 0.5941(3) 0.3221(5) 0.4616(4) 0.143(3) Uani 1 1 d . . . . .
O6 O 0.55105(15) 0.4114(3) 0.4079(2) 0.0870(16) Uani 1 1 d D . . . .
H6D H 0.5357 0.3727 0.4008 0.130 Uiso 1 1 calc R U . . .
C33 C 0.67900(17) 0.4757(4) 0.7350(2) 0.0551(16) Uani 1 1 d . . . . .
C34 C 0.6487(2) 0.4887(8) 0.7473(3) 0.114(4) Uani 1 1 d . . . . .
H34A H 0.6335 0.5378 0.7286 0.171 Uiso 1 1 calc R U . . .
H34B H 0.6623 0.4942 0.7876 0.171 Uiso 1 1 calc R U . . .
H34C H 0.6306 0.4425 0.7337 0.171 Uiso 1 1 calc R U . . .
C35 C 0.7129(2) 0.5359(5) 0.7689(3) 0.072(2) Uani 1 1 d . . . . .
H35A H 0.7027 0.5908 0.7565 0.108 Uiso 1 1 calc R U . . .
H35B H 0.7337 0.5253 0.7635 0.108 Uiso 1 1 calc R U . . .
H35C H 0.7239 0.5304 0.8085 0.108 Uiso 1 1 calc R U . . .
C36 C 0.6967(3) 0.3878(5) 0.7512(3) 0.092(3) Uani 1 1 d . . . . .
H36A H 0.7094 0.3789 0.7910 0.138 Uiso 1 1 calc R U . . .
H36B H 0.7165 0.3814 0.7432 0.138 Uiso 1 1 calc R U . . .
H36C H 0.6753 0.3486 0.7295 0.138 Uiso 1 1 calc R U . . .
S7 S 0.70641(4) 0.50797(8) 0.58507(6) 0.0401(3) Uani 1 1 d . . . . .
C37 C 0.69975(14) 0.6012(3) 0.5511(2) 0.0373(11) Uani 1 1 d . . . . .
C38 C 0.70470(14) 0.6750(3) 0.5764(2) 0.0369(11) Uani 1 1 d . . . . .
C39 C 0.69781(15) 0.7448(3) 0.5438(2) 0.0389(12) Uani 1 1 d . . . . .
C40 C 0.68923(16) 0.7379(4) 0.4912(2) 0.0464(13) Uani 1 1 d . . . . .
H40 H 0.6852 0.7855 0.4706 0.056 Uiso 1 1 calc R U . . .
C41 C 0.68632(17) 0.6637(4) 0.4672(2) 0.0495(15) Uani 1 1 d . . . . .
C42 C 0.69108(16) 0.5962(4) 0.4977(2) 0.0444(13) Uani 1 1 d . . . . .
H42 H 0.6884 0.5445 0.4820 0.053 Uiso 1 1 calc R U . . .
S8 S 0.71937(4) 0.68292(9) 0.64550(5) 0.0448(3) Uani 1 1 d . . . . .
C43 C 0.77078(19) 0.6697(6) 0.6790(2) 0.073(2) Uani 1 1 d . . . . .
H43A H 0.7757 0.6155 0.6701 0.088 Uiso 1 1 calc R U . . .
H43B H 0.7805 0.7100 0.6648 0.088 Uiso 1 1 calc R U . . .
C44 C 0.7939(2) 0.6785(4) 0.7420(3) 0.0652(19) Uani 1 1 d . . . . .
O7 O 0.77683(18) 0.6976(3) 0.76215(18) 0.0821(16) Uani 1 1 d . . . . .
O8 O 0.82992(18) 0.6642(5) 0.7677(2) 0.110(2) Uani 1 1 d . . . . .
C45 C 0.6743(2) 0.6560(5) 0.4073(3) 0.068(2) Uani 1 1 d . . . . .
C46 C 0.6324(3) 0.6288(10) 0.3699(3) 0.154(6) Uani 1 1 d . . . . .
H46A H 0.6146 0.6750 0.3597 0.231 Uiso 1 1 calc R U . . .
H46B H 0.6271 0.5885 0.3892 0.231 Uiso 1 1 calc R U . . .
H46C H 0.6277 0.6049 0.3362 0.231 Uiso 1 1 calc R U . . .
C47 C 0.7007(3) 0.5905(8) 0.4061(4) 0.133(5) Uani 1 1 d . . . . .
H47A H 0.6925 0.5371 0.4100 0.200 Uiso 1 1 calc R U . . .
H47B H 0.7287 0.5997 0.4368 0.200 Uiso 1 1 calc R U . . .
H47C H 0.6977 0.5935 0.3706 0.200 Uiso 1 1 calc R U . . .
C48 C 0.6836(3) 0.7317(7) 0.3887(3) 0.121(4) Uani 1 1 d . . . . .
H48A H 0.6758 0.7246 0.3506 0.181 Uiso 1 1 calc R U . . .
H48B H 0.7122 0.7428 0.4136 0.181 Uiso 1 1 calc R U . . .
H48C H 0.6688 0.7770 0.3897 0.181 Uiso 1 1 calc R U . . .
C49 C 0.81844(18) 0.6500(3) 0.9013(2) 0.0452(13) Uani 1 1 d . . . . .
N1 N 0.82981(15) 0.6479(3) 0.9530(2) 0.0500(12) Uani 1 1 d . . . . .
H1 H 0.8416 0.6043 0.9729 0.060 Uiso 1 1 calc R U . . .
C50 C 0.8235(2) 0.7160(4) 0.9788(3) 0.0646(18) Uani 1 1 d . . . . .
H50A H 0.8146 0.6957 1.0014 0.077 Uiso 1 1 calc R U . . .
H50B H 0.8489 0.7451 1.0040 0.077 Uiso 1 1 calc R U . . .
C51 C 0.7945(3) 0.7700(5) 0.9374(3) 0.108(4) Uani 1 1 d . . . . .
H51A H 0.7679 0.7483 0.9235 0.130 Uiso 1 1 calc R U . . .
H51B H 0.7973 0.8220 0.9558 0.130 Uiso 1 1 calc R U . . .
C52 C 0.7950(3) 0.7860(4) 0.8907(3) 0.093(3) Uani 1 1 d . . . . .
H52A H 0.8166 0.8247 0.9014 0.111 Uiso 1 1 calc R U . . .
H52B H 0.7694 0.8110 0.8609 0.111 Uiso 1 1 calc R U . . .
N2 N 0.80117(18) 0.7120(3) 0.8693(2) 0.0651(16) Uani 1 1 d . . . . .
H2 H 0.7930 0.7098 0.8344 0.078 Uiso 1 1 calc R U . . .
C53 C 0.8260(2) 0.5798(4) 0.8767(3) 0.0576(16) Uani 1 1 d . . . . .
H53A H 0.8156 0.5304 0.8829 0.069 Uiso 1 1 calc R U . . .
H53B H 0.8109 0.5880 0.8360 0.069 Uiso 1 1 calc R U . . .
C54 C 0.8676(2) 0.5673(4) 0.8993(3) 0.0681(19) Uani 1 1 d . . . . .
H54A H 0.8687 0.5352 0.8720 0.082 Uiso 1 1 calc R U . . .
H54B H 0.8796 0.5342 0.9335 0.082 Uiso 1 1 calc R U . . .
C55 C 0.89343(17) 0.6415(4) 0.9139(3) 0.0525(15) Uani 1 1 d . . . . .
N3 N 0.92087(14) 0.6543(3) 0.9666(2) 0.0506(12) Uani 1 1 d . . . . .
H3 H 0.9235 0.6194 0.9910 0.061 Uiso 1 1 calc R U . . .
C56 C 0.94706(18) 0.7229(4) 0.9866(3) 0.0578(16) Uani 1 1 d . . . . .
H56A H 0.9729 0.7069 0.9943 0.069 Uiso 1 1 calc R U . . .
H56B H 0.9520 0.7424 1.0218 0.069 Uiso 1 1 calc R U . . .
C57 C 0.9295(2) 0.7880(4) 0.9451(3) 0.077(2) Uani 1 1 d . . . . .
H57A H 0.9502 0.8288 0.9555 0.093 Uiso 1 1 calc R U . . .
H57B H 0.9083 0.8145 0.9459 0.093 Uiso 1 1 calc R U . . .
C58 C 0.9124(3) 0.7602(5) 0.8880(3) 0.094(3) Uani 1 1 d . . . . .
H58A H 0.8962 0.8038 0.8612 0.112 Uiso 1 1 calc R U . . .
H58B H 0.9340 0.7465 0.8842 0.112 Uiso 1 1 calc R U . . .
N4 N 0.88747(17) 0.6895(4) 0.8755(2) 0.0710(17) Uani 1 1 d . . . . .
H4A H 0.8678 0.6794 0.8407 0.085 Uiso 1 1 calc R U . . .
C59 C 0.54370(16) 0.7338(3) 0.7881(2) 0.0411(12) Uani 1 1 d . . . . .
N5 N 0.54147(15) 0.7641(3) 0.82748(19) 0.0490(12) Uani 1 1 d . . . . .
H5 H 0.5255 0.7408 0.8342 0.059 Uiso 1 1 calc R U . . .
C60 C 0.5646(2) 0.8353(4) 0.8610(3) 0.0646(18) Uani 1 1 d . . . . .
H60A H 0.5718 0.8300 0.8993 0.078 Uiso 1 1 calc R U . . .
H60B H 0.5484 0.8847 0.8441 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6018(3) 0.8411(6) 0.8627(3) 0.095(3) Uani 1 1 d . . . . .
H61A H 0.6198 0.7958 0.8846 0.114 Uiso 1 1 calc R U . . .
H61B H 0.6159 0.8921 0.8809 0.114 Uiso 1 1 calc R U . . .
C62 C 0.5903(2) 0.8382(5) 0.8022(3) 0.073(2) Uani 1 1 d . . . . .
H62A H 0.5755 0.8875 0.7817 0.087 Uiso 1 1 calc R U . . .
H62B H 0.6146 0.8353 0.8031 0.087 Uiso 1 1 calc R U . . .
N6 N 0.56567(15) 0.7673(3) 0.77464(19) 0.0520(12) Uani 1 1 d . . . . .
H6A H 0.5656 0.7457 0.7473 0.062 Uiso 1 1 calc R U . . .
C63 C 0.52168(16) 0.6589(3) 0.7591(2) 0.0433(12) Uani 1 1 d . . . . .
H63A H 0.5359 0.6124 0.7841 0.052 Uiso 1 1 calc R U . . .
H63B H 0.5216 0.6516 0.7257 0.052 Uiso 1 1 calc R U . . .
C64 C 0.6249(4) 0.6115(6) 0.8306(5) 0.101(3) Uani 1 1 d . . . . .
H64 H 0.6115 0.6083 0.7914 0.121 Uiso 1 1 calc R U . . .
O9 O 0.6084(2) 0.5785(6) 0.8493(3) 0.139(3) Uani 1 1 d . . . . .
N7 N 0.6597(3) 0.6516(5) 0.8592(3) 0.091(2) Uani 1 1 d . . . . .
C65 C 0.6808(4) 0.6567(7) 0.9188(5) 0.133(4) Uani 1 1 d . . . . .
H65A H 0.6626 0.6758 0.9277 0.200 Uiso 1 1 calc R U . . .
H65B H 0.7030 0.6945 0.9338 0.200 Uiso 1 1 calc R U . . .
H65C H 0.6910 0.6034 0.9353 0.200 Uiso 1 1 calc R U . . .
C66 C 0.6729(4) 0.6881(7) 0.8305(5) 0.144(5) Uani 1 1 d . . . . .
H66A H 0.6593 0.6641 0.7934 0.217 Uiso 1 1 calc R U . . .
H66B H 0.7017 0.6803 0.8509 0.217 Uiso 1 1 calc R U . . .
H66C H 0.6670 0.7459 0.8270 0.217 Uiso 1 1 calc R U . . .
C67 C 0.9595(5) 0.5234(9) 0.8326(6) 0.083(5) Uani 0.5 1 d . . P . .
H67 H 0.9579 0.5030 0.8013 0.099 Uiso 0.5 1 calc R U P . .
O10 O 0.9509(4) 0.5976(7) 0.8339(5) 0.105(4) Uani 0.5 1 d . . P . .
N8 N 0.97004(19) 0.4781(4) 0.8733(3) 0.0202(13) Uani 0.5 1 d . . P . .
C68 C 0.9761(4) 0.5004(7) 0.9249(6) 0.059(4) Uani 0.5 1 d . . P . .
H68A H 1.0047 0.5033 0.9545 0.088 Uiso 0.5 1 calc R U P . .
H68B H 0.9638 0.4600 0.9347 0.088 Uiso 0.5 1 calc R U P . .
H68C H 0.9639 0.5531 0.9206 0.088 Uiso 0.5 1 calc R U P . .
C69 C 0.9795(3) 0.3941(6) 0.8706(5) 0.039(2) Uani 0.5 1 d . . P . .
H69A H 0.9710 0.3817 0.8327 0.059 Uiso 0.5 1 calc R U P . .
H69B H 0.9655 0.3587 0.8805 0.059 Uiso 0.5 1 calc R U P . .
H69C H 1.0082 0.3856 0.8967 0.059 Uiso 0.5 1 calc R U P . .
C70 C 0.6918(5) 0.0640(18) 0.3741(6) 0.24(2) Uani 0.5 1 d D . P . .
H70 H 0.6818 0.0461 0.3376 0.284 Uiso 0.5 1 calc R U P . .
O11 O 0.7048(7) 0.1331(10) 0.3957(14) 0.48(4) Uani 0.5 1 d D . P . .
N9 N 0.6963(3) 0.0183(5) 0.4209(4) 0.053(3) Uani 0.5 1 d D . P . .
C71 C 0.7157(6) 0.0519(15) 0.4774(7) 0.141(10) Uani 0.5 1 d D . P . .
H71A H 0.7398 0.0207 0.5038 0.211 Uiso 0.5 1 calc R U P . .
H71B H 0.6974 0.0489 0.4883 0.211 Uiso 0.5 1 calc R U P . .
H71C H 0.7229 0.1082 0.4777 0.211 Uiso 0.5 1 calc R U P . .
C72 C 0.6756(9) -0.0575(11) 0.4248(8) 0.216(19) Uani 0.5 1 d D . P . .
H72A H 0.6901 -0.1060 0.4273 0.324 Uiso 0.5 1 calc R U P . .
H72B H 0.6481 -0.0606 0.3915 0.324 Uiso 0.5 1 calc R U P . .
H72C H 0.6757 -0.0534 0.4580 0.324 Uiso 0.5 1 calc R U P . .
O12 O 0.8774(4) 0.6221(12) 0.7327(6) 0.123(5) Uani 0.5 1 d D . P . .
H12E H 0.886(4) 0.603(9) 0.763(3) 0.085 Uiso 0.5 1 d D U P . .
H12D H 0.885(4) 0.643(9) 0.715(5) 0.085 Uiso 0.5 1 d D U P . .


_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 C39 1.782(6) . ?
S1 C1 1.784(5) . ?
C1 C6 1.393(7) . ?
C1 C2 1.421(7) . ?
C2 C3 1.392(7) . ?
C2 S2 1.773(5) . ?
C3 C4 1.400(7) . ?
C3 S3 1.778(5) . ?
C4 C5 1.406(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(7) . ?
C5 C9 1.526(7) . ?
C6 H6 0.9500 . ?
S2 C7 1.797(6) . ?
C7 C8 1.532(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O2 1.188(8) . ?
C8 O1 1.242(9) . ?
C9 C11 1.503(8) . ?
C9 C12 1.513(8) . ?
C9 C10 1.557(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S3 C13 1.772(5) . ?
C13 C18 1.392(7) . ?
C13 C14 1.405(6) . ?
C14 C15 1.401(6) . ?
C14 S4 1.773(4) . ?
C15 C16 1.384(6) . ?
C15 S5 1.770(5) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(7) . ?
C17 C21 1.514(7) . ?
C18 H18 0.9500 . ?
S4 C19 1.797(5) . ?
C19 C20 1.530(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.227(6) . ?
C20 O3 1.277(6) . ?
C21 C24 1.477(13) . ?
C21 C22 1.499(13) . ?
C21 C23 1.516(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S5 C25 1.783(5) . ?
C25 C30 1.381(7) . ?
C25 C26 1.421(6) . ?
C26 C27 1.409(6) . ?
C26 S6 1.760(5) . ?
C27 C28 1.384(7) . ?
C27 S7 1.777(5) . ?
C28 C29 1.397(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(7) . ?
C29 C33 1.524(7) . ?
C30 H30 0.9500 . ?
S6 C31 1.794(7) . ?
C31 C32 1.466(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O5 1.187(9) . ?
C32 O6 1.291(8) . ?
O6 H6D 0.8400 . ?
C33 C34 1.507(9) . ?
C33 C35 1.526(10) . ?
C33 C36 1.577(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S7 C37 1.776(6) . ?
C37 C38 1.387(7) . ?
C37 C42 1.400(7) . ?
C38 C39 1.426(7) . ?
C38 S8 1.761(5) . ?
C39 C40 1.381(7) . ?
C40 C41 1.389(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(8) . ?
C41 C45 1.538(8) . ?
C42 H42 0.9500 . ?
S8 C43 1.759(7) . ?
C43 C44 1.523(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O7 1.201(9) . ?
C44 O8 1.237(9) . ?
C45 C46 1.483(10) . ?
C45 C48 1.508(12) . ?
C45 C47 1.556(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N2 1.294(8) . ?
C49 N1 1.310(7) . ?
C49 C53 1.497(8) . ?
N1 C50 1.469(7) . ?
N1 H1 0.8800 . ?
C50 C51 1.425(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.415(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N2 1.469(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
N2 H2 0.8800 . ?
C53 C54 1.450(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.520(9) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N4 1.283(8) . ?
C55 N3 1.304(7) . ?
N3 C56 1.440(7) . ?
N3 H3 0.8800 . ?
C56 C57 1.469(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.471(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N4 1.460(10) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
N4 H4A 0.8800 . ?
C59 N6 1.307(7) . ?
C59 N5 1.316(7) . ?
C59 C63 1.484(8) . ?
N5 C60 1.480(8) . ?
N5 H5 0.8800 . ?
C60 C61 1.512(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.557(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 N6 1.457(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
N6 H6A 0.8800 . ?
C63 C63 1.542(11) 2_656 ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 O9 1.228(10) . ?
C64 N7 1.348(13) . ?
C64 H64 0.9500 . ?
N7 C66 1.383(11) . ?
N7 C65 1.440(12) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 N8 1.260(15) . ?
C67 O10 1.29(2) . ?
C67 H67 0.9500 . ?
N8 C68 1.440(13) . ?
N8 C69 1.462(11) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 O11 1.270(19) . ?
C70 N9 1.49(3) . ?
C70 H70 0.9500 . ?
N9 C71 1.476(15) . ?
N9 C72 1.561(15) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
O12 H12E 0.82(2) . ?
O12 H12D 0.82(2) . ?

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
C39 S1 C1 103.2(2) . . ?
C6 C1 C2 121.7(5) . . ?
C6 C1 S1 115.8(4) . . ?
C2 C1 S1 122.5(4) . . ?
C3 C2 C1 116.4(4) . . ?
C3 C2 S2 124.3(4) . . ?
C1 C2 S2 119.2(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 S3 123.0(4) . . ?
C4 C3 S3 115.4(4) . . ?
C3 C4 C5 121.1(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.8(4) . . ?
C6 C5 C9 120.5(4) . . ?
C4 C5 C9 121.3(5) . . ?
C5 C6 C1 121.2(5) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C2 S2 C7 103.4(3) . . ?
C8 C7 S2 115.0(4) . . ?
C8 C7 H7A 108.5 . . ?
S2 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
S2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O2 C8 O1 125.6(7) . . ?
O2 C8 C7 121.5(7) . . ?
O1 C8 C7 112.9(7) . . ?
C11 C9 C12 107.4(5) . . ?
C11 C9 C5 113.1(4) . . ?
C12 C9 C5 110.8(4) . . ?
C11 C9 C10 111.0(6) . . ?
C12 C9 C10 108.3(6) . . ?
C5 C9 C10 106.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 S3 C3 104.4(2) . . ?
C18 C13 C14 120.5(4) . . ?
C18 C13 S3 116.1(4) . . ?
C14 C13 S3 123.3(3) . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 S4 123.2(3) . . ?
C13 C14 S4 119.9(3) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 S5 115.5(4) . . ?
C14 C15 S5 123.7(3) . . ?
C15 C16 C17 122.9(4) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 115.9(4) . . ?
C16 C17 C21 121.5(5) . . ?
C18 C17 C21 122.1(5) . . ?
C13 C18 C17 122.7(5) . . ?
C13 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C14 S4 C19 102.2(2) . . ?
C20 C19 S4 109.0(3) . . ?
C20 C19 H19A 109.9 . . ?
S4 C19 H19A 109.9 . . ?
C20 C19 H19B 109.9 . . ?
S4 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
O4 C20 O3 124.5(5) . . ?
O4 C20 C19 120.0(5) . . ?
O3 C20 C19 115.5(5) . . ?
C24 C21 C22 113.1(8) . . ?
C24 C21 C17 111.8(6) . . ?
C22 C21 C17 105.7(5) . . ?
C24 C21 C23 108.6(7) . . ?
C22 C21 C23 104.9(8) . . ?
C17 C21 C23 112.7(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C15 S5 C25 105.2(2) . . ?
C30 C25 C26 120.6(4) . . ?
C30 C25 S5 115.7(4) . . ?
C26 C25 S5 123.3(4) . . ?
C27 C26 C25 116.5(4) . . ?
C27 C26 S6 122.7(4) . . ?
C25 C26 S6 120.5(4) . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 S7 115.0(4) . . ?
C26 C27 S7 123.6(4) . . ?
C27 C28 C29 122.2(5) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C30 C29 C28 116.5(5) . . ?
C30 C29 C33 122.7(5) . . ?
C28 C29 C33 120.6(5) . . ?
C25 C30 C29 122.9(5) . . ?
C25 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C26 S6 C31 103.1(3) . . ?
C32 C31 S6 112.8(4) . . ?
C32 C31 H31A 109.0 . . ?
S6 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
S6 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O5 C32 O6 119.6(8) . . ?
O5 C32 C31 123.3(8) . . ?
O6 C32 C31 117.1(7) . . ?
C32 O6 H6D 109.5 . . ?
C34 C33 C29 112.0(5) . . ?
C34 C33 C35 108.8(7) . . ?
C29 C33 C35 109.1(5) . . ?
C34 C33 C36 111.4(7) . . ?
C29 C33 C36 106.9(6) . . ?
C35 C33 C36 108.7(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37 S7 C27 105.4(2) . . ?
C38 C37 C42 121.4(5) . . ?
C38 C37 S7 122.6(4) . . ?
C42 C37 S7 116.0(4) . . ?
C37 C38 C39 116.4(4) . . ?
C37 C38 S8 122.2(4) . . ?
C39 C38 S8 121.4(4) . . ?
C40 C39 C38 120.8(5) . . ?
C40 C39 S1 117.0(4) . . ?
C38 C39 S1 122.0(4) . . ?
C39 C40 C41 122.3(5) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C42 C41 C40 116.9(5) . . ?
C42 C41 C45 120.7(6) . . ?
C40 C41 C45 122.2(6) . . ?
C41 C42 C37 122.1(5) . . ?
C41 C42 H42 118.9 . . ?
C37 C42 H42 118.9 . . ?
C43 S8 C38 97.6(3) . . ?
C44 C43 S8 111.8(5) . . ?
C44 C43 H43A 109.3 . . ?
S8 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
S8 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
O7 C44 O8 126.1(6) . . ?
O7 C44 C43 119.7(7) . . ?
O8 C44 C43 114.2(7) . . ?
C46 C45 C48 114.6(8) . . ?
C46 C45 C41 109.7(6) . . ?
C48 C45 C41 111.6(6) . . ?
C46 C45 C47 107.6(9) . . ?
C48 C45 C47 104.1(8) . . ?
C41 C45 C47 108.8(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 N1 122.8(5) . . ?
N2 C49 C53 116.6(5) . . ?
N1 C49 C53 120.6(5) . . ?
C49 N1 C50 122.2(5) . . ?
C49 N1 H1 118.9 . . ?
C50 N1 H1 118.9 . . ?
C51 C50 N1 110.6(5) . . ?
C51 C50 H50A 109.5 . . ?
N1 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
N1 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 118.2(8) . . ?
C52 C51 H51A 107.8 . . ?
C50 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
C50 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C51 C52 N2 111.4(6) . . ?
C51 C52 H52A 109.3 . . ?
N2 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
N2 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C49 N2 C52 120.8(5) . . ?
C49 N2 H2 119.6 . . ?
C52 N2 H2 119.6 . . ?
C54 C53 C49 114.4(5) . . ?
C54 C53 H53A 108.7 . . ?
C49 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C49 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C55 117.6(5) . . ?
C53 C54 H54A 107.9 . . ?
C55 C54 H54A 107.9 . . ?
C53 C54 H54B 107.9 . . ?
C55 C54 H54B 107.9 . . ?
H54A C54 H54B 107.2 . . ?
N4 C55 N3 122.6(6) . . ?
N4 C55 C54 120.7(6) . . ?
N3 C55 C54 116.7(6) . . ?
C55 N3 C56 122.8(6) . . ?
C55 N3 H3 118.6 . . ?
C56 N3 H3 118.6 . . ?
N3 C56 C57 110.5(5) . . ?
N3 C56 H56A 109.5 . . ?
C57 C56 H56A 109.5 . . ?
N3 C56 H56B 109.5 . . ?
C57 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 113.5(7) . . ?
C56 C57 H57A 108.9 . . ?
C58 C57 H57A 108.9 . . ?
C56 C57 H57B 108.9 . . ?
C58 C57 H57B 108.9 . . ?
H57A C57 H57B 107.7 . . ?
N4 C58 C57 109.8(7) . . ?
N4 C58 H58A 109.7 . . ?
C57 C58 H58A 109.7 . . ?
N4 C58 H58B 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C55 N4 C58 122.0(6) . . ?
C55 N4 H4A 119.0 . . ?
C58 N4 H4A 119.0 . . ?
N6 C59 N5 121.5(5) . . ?
N6 C59 C63 118.8(5) . . ?
N5 C59 C63 119.7(5) . . ?
C59 N5 C60 123.1(5) . . ?
C59 N5 H5 118.5 . . ?
C60 N5 H5 118.5 . . ?
N5 C60 C61 108.7(5) . . ?
N5 C60 H60A 109.9 . . ?
C61 C60 H60A 109.9 . . ?
N5 C60 H60B 109.9 . . ?
C61 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C60 C61 C62 109.5(7) . . ?
C60 C61 H61A 109.8 . . ?
C62 C61 H61A 109.8 . . ?
C60 C61 H61B 109.8 . . ?
C62 C61 H61B 109.8 . . ?
H61A C61 H61B 108.2 . . ?
N6 C62 C61 108.2(5) . . ?
N6 C62 H62A 110.1 . . ?
C61 C62 H62A 110.1 . . ?
N6 C62 H62B 110.1 . . ?
C61 C62 H62B 110.1 . . ?
H62A C62 H62B 108.4 . . ?
C59 N6 C62 123.8(5) . . ?
C59 N6 H6A 118.1 . . ?
C62 N6 H6A 118.1 . . ?
C59 C63 C63 113.5(4) . 2_656 ?
C59 C63 H63A 108.9 . . ?
C63 C63 H63A 108.9 2_656 . ?
C59 C63 H63B 108.9 . . ?
C63 C63 H63B 108.9 2_656 . ?
H63A C63 H63B 107.7 . . ?
O9 C64 N7 127.4(10) . . ?
O9 C64 H64 116.3 . . ?
N7 C64 H64 116.3 . . ?
C64 N7 C66 119.3(9) . . ?
C64 N7 C65 117.5(8) . . ?
C66 N7 C65 123.2(10) . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N8 C67 O10 119.4(15) . . ?
N8 C67 H67 120.3 . . ?
O10 C67 H67 120.3 . . ?
C67 N8 C68 127.2(11) . . ?
C67 N8 C69 118.2(11) . . ?
C68 N8 C69 114.5(8) . . ?
N8 C68 H68A 109.5 . . ?
N8 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N8 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N8 C69 H69A 109.5 . . ?
N8 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N8 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O11 C70 N9 101.9(16) . . ?
O11 C70 H70 129.1 . . ?
N9 C70 H70 129.1 . . ?
C71 N9 C70 123.2(14) . . ?
C71 N9 C72 100.5(15) . . ?
C70 N9 C72 134.4(13) . . ?
N9 C71 H71A 109.5 . . ?
N9 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N9 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N9 C72 H72A 109.5 . . ?
N9 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N9 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H12E O12 H12D 140(6) . . ?

_refine_diff_density_max         1.678
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.152

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3798n_a
_database_code_depnum_ccdc_archive 'CCDC 1504489'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H36 O12 S4, 2(C10 H20 N4)'
_chemical_formula_sum            'C76 H76 N8 O12 S4'
_chemical_formula_weight         1421.68

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   40.449(10)
_cell_length_b                   10.2346(17)
_cell_length_c                   33.844(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14011(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    50000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_F_000             5984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   sadbs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54087
_diffrn_reflns_av_unetI/netI     0.2512
_diffrn_reflns_av_R_equivalents  0.1215
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.203
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             31211
_reflns_number_gt                11919
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_max     0.957
_reflns_Friedel_fraction_full    0.984

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0537P)²+0.8441P] 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_abs_structure_details 
;
 Flack x determined using 3333 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.51(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         31211
_refine_ls_number_parameters     1777
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2248
_refine_ls_R_factor_gt           0.0887
_refine_ls_wR_factor_ref         0.1925
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.030
_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 0.82619(8) 0.8053(3) 0.72833(7) 0.0487(8) Uani 1 1 d . . . . .
C1 C 0.8442(3) 0.9510(10) 0.7087(3) 0.035(3) Uani 1 1 d D . . . .
C2 C 0.8243(3) 1.0514(11) 0.6922(3) 0.036(3) Uani 1 1 d D . . . .
C3 C 0.8375(3) 1.1715(11) 0.6829(3) 0.037(3) Uani 1 1 d . . . . .
C4 C 0.8718(3) 1.1889(11) 0.6892(3) 0.049(3) Uani 1 1 d . . . . .
H4 H 0.8820 1.2686 0.6815 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8906(3) 1.0924(14) 0.7064(3) 0.059(4) Uani 1 1 d . . . . .
H5 H 0.9131 1.1097 0.7124 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8779(3) 0.9739(13) 0.7149(3) 0.051(3) Uani 1 1 d . . . . .
H6 H 0.8917 0.9066 0.7250 0.061 Uiso 1 1 calc R U . . .
O1 O 0.79110(16) 1.0269(7) 0.68475(17) 0.0357(18) Uani 1 1 d . . . . .
C7 C 0.7671(2) 1.0770(11) 0.7125(3) 0.042(3) Uani 1 1 d . . . . .
H7A H 0.7707 1.1718 0.7165 0.051 Uiso 1 1 calc R U . . .
H7B H 0.7697 1.0327 0.7383 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7331(3) 1.0541(10) 0.6970(3) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.7272(2) 0.9819(9) 0.6633(3) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.7450 0.9444 0.6489 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6948(3) 0.9649(10) 0.6506(3) 0.040(3) Uani 1 1 d . . . . .
H10 H 0.6910 0.9181 0.6268 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6685(3) 1.0119(9) 0.6707(3) 0.036(3) Uani 1 1 d . . . . .
C12 C 0.6744(3) 1.0878(10) 0.7052(3) 0.045(3) Uani 1 1 d . . . . .
H12 H 0.6565 1.1253 0.7195 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7070(3) 1.1060(11) 0.7178(3) 0.044(3) Uani 1 1 d . . . . .
H13 H 0.7113 1.1550 0.7411 0.053 Uiso 1 1 calc R U . . .
C14 C 0.6323(3) 0.9895(12) 0.6572(3) 0.046(3) Uani 1 1 d . . . . .
O2 O 0.62929(18) 0.9014(8) 0.6316(2) 0.054(2) Uani 1 1 d . . . . .
O3 O 0.6096(2) 1.0534(8) 0.6728(2) 0.062(2) Uani 1 1 d . . . . .
S2 S 0.81538(7) 1.3042(3) 0.66432(7) 0.0398(7) Uani 1 1 d . . . . .
C15 C 0.7923(2) 1.2377(9) 0.6236(3) 0.028(2) Uani 1 1 d . . . . .
C16 C 0.8094(2) 1.1732(9) 0.5932(3) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.7907(2) 1.1316(9) 0.5606(3) 0.027(2) Uani 1 1 d . . . . .
C18 C 0.7564(2) 1.1550(10) 0.5594(3) 0.034(3) Uani 1 1 d . . . . .
H18 H 0.7437 1.1243 0.5377 0.041 Uiso 1 1 calc R U . . .
C19 C 0.7412(3) 1.2216(10) 0.5895(3) 0.042(3) Uani 1 1 d . . . . .
H19 H 0.7181 1.2377 0.5882 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7593(3) 1.2661(9) 0.6221(3) 0.034(3) Uani 1 1 d . . . . .
H20 H 0.7490 1.3147 0.6425 0.041 Uiso 1 1 calc R U . . .
O4 O 0.84170(16) 1.1450(6) 0.59521(18) 0.0314(17) Uani 1 1 d . . . . .
C21 C 0.8633(2) 1.2493(10) 0.5805(3) 0.036(3) Uani 1 1 d . . . . .
H21A H 0.8631 1.3242 0.5990 0.043 Uiso 1 1 calc R U . . .
H21B H 0.8554 1.2800 0.5544 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8983(3) 1.1938(10) 0.5769(3) 0.029(2) Uani 1 1 d . . . . .
C23 C 0.9080(3) 1.0833(11) 0.5960(3) 0.044(3) Uani 1 1 d . . . . .
H23 H 0.8936 1.0437 0.6147 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9383(3) 1.0284(10) 0.5885(3) 0.045(3) Uani 1 1 d . . . . .
H24 H 0.9443 0.9500 0.6017 0.054 Uiso 1 1 calc R U . . .
C25 C 0.9603(2) 1.0849(10) 0.5621(3) 0.031(3) Uani 1 1 d . . . . .
C26 C 0.9512(3) 1.2007(10) 0.5442(3) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.9664 1.2453 0.5277 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9192(2) 1.2536(10) 0.5504(3) 0.030(2) Uani 1 1 d . . . . .
H27 H 0.9123 1.3293 0.5364 0.036 Uiso 1 1 calc R U . . .
C28 C 0.9942(3) 1.0260(13) 0.5553(4) 0.051(3) Uani 1 1 d . . . . .
O5 O 0.9956(3) 0.9096(10) 0.5593(5) 0.183(8) Uani 1 1 d . . . . .
O6 O 1.01680(19) 1.0996(8) 0.5467(2) 0.062(3) Uani 1 1 d . . . . .
S3 S 0.81005(7) 1.0641(3) 0.51790(7) 0.0379(7) Uani 1 1 d . . . . .
C29 C 0.8342(2) 0.9281(9) 0.5343(3) 0.025(2) Uani 1 1 d . . . . .
C30 C 0.8196(2) 0.8204(9) 0.5504(3) 0.026(2) Uani 1 1 d . . . . .
C31 C 0.8400(3) 0.7139(11) 0.5609(3) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.8735(3) 0.7158(11) 0.5522(3) 0.044(3) Uani 1 1 d . . . . .
H32 H 0.8868 0.6425 0.5587 0.052 Uiso 1 1 calc R U . . .
C33 C 0.8877(3) 0.8236(13) 0.5342(3) 0.054(4) Uani 1 1 d . . . . .
H33 H 0.9107 0.8242 0.5282 0.065 Uiso 1 1 calc R U . . .
C34 C 0.8680(3) 0.9312(11) 0.5250(3) 0.037(3) Uani 1 1 d . . . . .
H34 H 0.8773 1.0058 0.5126 0.044 Uiso 1 1 calc R U . . .
O7 O 0.78665(16) 0.8123(6) 0.55812(17) 0.0332(17) Uani 1 1 d . . . . .
C35 C 0.7698(2) 0.7572(11) 0.5249(3) 0.039(3) Uani 1 1 d . . . . .
H35A H 0.7828 0.6827 0.5145 0.046 Uiso 1 1 calc R U . . .
H35B H 0.7682 0.8237 0.5037 0.046 Uiso 1 1 calc R U . . .
C36 C 0.7351(3) 0.7101(11) 0.5357(3) 0.039(3) Uani 1 1 d . . . . .
C37 C 0.7263(3) 0.5804(11) 0.5325(3) 0.037(3) Uani 1 1 d . . . . .
H37 H 0.7426 0.5185 0.5249 0.045 Uiso 1 1 calc R U . . .
C38 C 0.6954(3) 0.5391(10) 0.5399(3) 0.040(3) Uani 1 1 d . . . . .
H38 H 0.6907 0.4484 0.5380 0.048 Uiso 1 1 calc R U . . .
C39 C 0.6704(3) 0.6231(10) 0.5500(3) 0.035(3) Uani 1 1 d . . . . .
C40 C 0.6785(3) 0.7536(10) 0.5544(3) 0.041(3) Uani 1 1 d . . . . .
H40 H 0.6619 0.8138 0.5623 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7101(3) 0.7983(11) 0.5478(3) 0.039(3) Uani 1 1 d . . . . .
H41 H 0.7151 0.8882 0.5512 0.047 Uiso 1 1 calc R U . . .
C42 C 0.6340(3) 0.5741(12) 0.5564(3) 0.033(3) Uani 1 1 d . . . . .
O8 O 0.61186(19) 0.6597(7) 0.5508(2) 0.052(2) Uani 1 1 d . . . . .
O9 O 0.63120(19) 0.4571(7) 0.5639(2) 0.055(2) Uani 1 1 d . . . . .
S4 S 0.82301(8) 0.5688(3) 0.58121(8) 0.0468(8) Uani 1 1 d . . . . .
C43 C 0.8038(2) 0.6316(8) 0.6240(3) 0.025(2) Uani 1 1 d . . . . .
C44 C 0.8208(3) 0.6895(9) 0.6544(3) 0.030(2) Uani 1 1 d . . . . .
C45 C 0.8045(2) 0.7352(9) 0.6880(2) 0.027(2) Uani 1 1 d . . . . .
C46 C 0.7713(3) 0.7105(11) 0.6924(3) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.7601 0.7387 0.7156 0.055 Uiso 1 1 calc R U . . .
C47 C 0.7541(3) 0.6446(11) 0.6631(3) 0.047(3) Uani 1 1 d . . . . .
H47 H 0.7313 0.6251 0.6667 0.057 Uiso 1 1 calc R U . . .
C48 C 0.7697(3) 0.6076(10) 0.6292(3) 0.038(3) Uani 1 1 d . . . . .
H48 H 0.7575 0.5655 0.6088 0.046 Uiso 1 1 calc R U . . .
O10 O 0.85471(17) 0.7088(6) 0.65140(19) 0.0361(18) Uani 1 1 d . . . . .
C49 C 0.8715(3) 0.5966(11) 0.6674(4) 0.056(4) Uani 1 1 d . . . . .
H49A H 0.8692 0.5224 0.6488 0.067 Uiso 1 1 calc R U . . .
H49B H 0.8609 0.5714 0.6927 0.067 Uiso 1 1 calc R U . . .
C50 C 0.9079(3) 0.6231(10) 0.6745(3) 0.043(3) Uani 1 1 d . . . . .
C51 C 0.9271(3) 0.7037(12) 0.6507(4) 0.055(3) Uani 1 1 d . . . . .
H51 H 0.9172 0.7536 0.6302 0.066 Uiso 1 1 calc R U . . .
C52 C 0.9612(3) 0.7098(11) 0.6577(3) 0.049(3) Uani 1 1 d . . . . .
H52 H 0.9744 0.7657 0.6418 0.059 Uiso 1 1 calc R U . . .
C53 C 0.9761(3) 0.6371(11) 0.6870(3) 0.038(3) Uani 1 1 d . . . . .
C54 C 0.9564(3) 0.5594(12) 0.7120(3) 0.048(3) Uani 1 1 d . . . . .
H54 H 0.9663 0.5109 0.7328 0.058 Uiso 1 1 calc R U . . .
C55 C 0.9216(3) 0.5539(12) 0.7059(3) 0.047(3) Uani 1 1 d . . . . .
H55 H 0.9080 0.5038 0.7230 0.056 Uiso 1 1 calc R U . . .
C56 C 1.0137(3) 0.6321(12) 0.6941(4) 0.047(3) Uani 1 1 d . . . . .
O11 O 1.02408(18) 0.5515(9) 0.7177(2) 0.059(2) Uani 1 1 d . . . . .
O12 O 1.03142(19) 0.7063(8) 0.6720(3) 0.061(2) Uani 1 1 d . . . . .
S5 S 0.32699(9) 0.2632(3) 0.74628(8) 0.0552(9) Uani 1 1 d . . . . .
C57 C 0.3045(3) 0.3303(10) 0.7055(3) 0.042(3) Uani 1 1 d . . . . .
C58 C 0.3209(3) 0.3728(9) 0.6704(3) 0.029(2) Uani 1 1 d . . . . .
C59 C 0.3025(2) 0.4283(9) 0.6410(3) 0.023(2) Uani 1 1 d . . . . .
C60 C 0.2699(3) 0.4549(10) 0.6462(3) 0.043(3) Uani 1 1 d . . . . .
H60 H 0.2580 0.4998 0.6262 0.051 Uiso 1 1 calc R U . . .
C61 C 0.2537(3) 0.4165(12) 0.6809(4) 0.051(3) Uani 1 1 d . . . . .
H61 H 0.2307 0.4323 0.6841 0.061 Uiso 1 1 calc R U . . .
C62 C 0.2716(3) 0.3555(11) 0.7105(3) 0.046(3) Uani 1 1 d . . . . .
H62 H 0.2609 0.3310 0.7344 0.055 Uiso 1 1 calc R U . . .
O13 O 0.35507(17) 0.3531(6) 0.66789(18) 0.0341(18) Uani 1 1 d . . . . .
C63 C 0.3712(3) 0.4640(10) 0.6837(4) 0.055(3) Uani 1 1 d . . . . .
H63A H 0.3624 0.4811 0.7105 0.066 Uiso 1 1 calc R U . . .
H63B H 0.3660 0.5408 0.6671 0.066 Uiso 1 1 calc R U . . .
C64 C 0.4081(3) 0.4484(10) 0.6861(3) 0.039(3) Uani 1 1 d . . . . .
C65 C 0.4254(3) 0.5175(12) 0.7156(3) 0.052(3) Uani 1 1 d . . . . .
H65 H 0.4137 0.5653 0.7352 0.063 Uiso 1 1 calc R U . . .
C66 C 0.4594(3) 0.5152(13) 0.7160(3) 0.054(4) Uani 1 1 d . . . . .
H66 H 0.4707 0.5639 0.7357 0.064 Uiso 1 1 calc R U . . .
C67 C 0.4781(3) 0.4457(11) 0.6890(3) 0.039(3) Uani 1 1 d . . . . .
C68 C 0.4612(3) 0.3764(11) 0.6600(3) 0.051(3) Uani 1 1 d . . . . .
H68 H 0.4733 0.3268 0.6412 0.061 Uiso 1 1 calc R U . . .
C69 C 0.4267(3) 0.3784(11) 0.6580(3) 0.049(3) Uani 1 1 d . . . . .
H69 H 0.4157 0.3321 0.6375 0.059 Uiso 1 1 calc R U . . .
C70 C 0.5155(3) 0.4541(12) 0.6903(4) 0.045(3) Uani 1 1 d . . . . .
O14 O 0.53184(19) 0.3810(9) 0.6679(2) 0.066(3) Uani 1 1 d . . . . .
O15 O 0.52722(18) 0.5371(9) 0.7135(2) 0.058(2) Uani 1 1 d . . . . .
S6 S 0.32178(8) 0.4862(3) 0.59721(7) 0.0416(8) Uani 1 1 d . . . . .
C71 C 0.3391(3) 0.3401(10) 0.5769(3) 0.035(3) Uani 1 1 d . . . . .
C72 C 0.3197(2) 0.2322(10) 0.5685(2) 0.028(2) Uani 1 1 d . . . . .
C73 C 0.3348(3) 0.1238(11) 0.5496(3) 0.038(3) Uani 1 1 d . . . . .
C74 C 0.3676(3) 0.1330(11) 0.5375(3) 0.038(3) Uani 1 1 d . . . . .
H74 H 0.3775 0.0616 0.5240 0.046 Uiso 1 1 calc R U . . .
C75 C 0.3857(3) 0.2430(10) 0.5447(3) 0.034(3) Uani 1 1 d . . . . .
H75 H 0.4079 0.2487 0.5354 0.041 Uiso 1 1 calc R U . . .
C76 C 0.3720(3) 0.3467(11) 0.5655(3) 0.040(3) Uani 1 1 d . . . . .
H76 H 0.3850 0.4212 0.5719 0.048 Uiso 1 1 calc R U . . .
O16 O 0.28760(16) 0.2356(7) 0.58033(17) 0.0349(18) Uani 1 1 d . . . . .
C77 C 0.2630(2) 0.2310(10) 0.5484(3) 0.036(3) Uani 1 1 d . . . . .
H77A H 0.2550 0.1404 0.5449 0.043 Uiso 1 1 calc R U . . .
H77B H 0.2733 0.2598 0.5233 0.043 Uiso 1 1 calc R U . . .
C78 C 0.2351(2) 0.3174(10) 0.5583(3) 0.028(2) Uani 1 1 d . . . . .
C79 C 0.2334(3) 0.4476(10) 0.5458(3) 0.037(3) Uani 1 1 d . . . . .
H79 H 0.2515 0.4856 0.5321 0.045 Uiso 1 1 calc R U . . .
C80 C 0.2051(3) 0.5219(10) 0.5534(3) 0.039(3) Uani 1 1 d . . . . .
H80 H 0.2042 0.6102 0.5449 0.046 Uiso 1 1 calc R U . . .
C81 C 0.1786(3) 0.4694(10) 0.5729(3) 0.035(3) Uani 1 1 d . . . . .
C82 C 0.1803(3) 0.3442(10) 0.5869(3) 0.040(3) Uani 1 1 d . . . . .
H82 H 0.1625 0.3096 0.6019 0.048 Uiso 1 1 calc R U . . .
C83 C 0.2083(3) 0.2664(10) 0.5794(3) 0.038(3) Uani 1 1 d . . . . .
H83 H 0.2089 0.1788 0.5886 0.046 Uiso 1 1 calc R U . . .
C84 C 0.1472(4) 0.5463(15) 0.5779(3) 0.060(4) Uani 1 1 d . . . . .
O17 O 0.1484(2) 0.6701(10) 0.5733(3) 0.088(3) Uani 1 1 d . . . . .
O18 O 0.12103(19) 0.4882(10) 0.5858(2) 0.067(3) Uani 1 1 d . . . . .
S7 S 0.31166(7) -0.0164(3) 0.53503(7) 0.0366(7) Uani 1 1 d . . . . .
C85 C 0.2919(2) -0.0800(8) 0.5777(3) 0.023(2) Uani 1 1 d . . . . .
C86 C 0.3104(3) -0.1138(9) 0.6120(3) 0.029(2) Uani 1 1 d . . . . .
C87 C 0.2938(3) -0.1764(9) 0.6435(3) 0.035(3) Uani 1 1 d . . . . .
C88 C 0.2600(3) -0.2050(10) 0.6401(3) 0.038(3) Uani 1 1 d . . . . .
H88 H 0.2488 -0.2470 0.6613 0.045 Uiso 1 1 calc R U . . .
C89 C 0.2432(3) -0.1726(10) 0.6066(3) 0.046(3) Uani 1 1 d . . . . .
H89 H 0.2204 -0.1942 0.6048 0.055 Uiso 1 1 calc R U . . .
C90 C 0.2579(3) -0.1099(10) 0.5753(3) 0.041(3) Uani 1 1 d . . . . .
H90 H 0.2455 -0.0872 0.5525 0.050 Uiso 1 1 calc R U . . .
O19 O 0.34309(16) -0.0839(7) 0.61370(17) 0.0311(17) Uani 1 1 d . . . . .
C91 C 0.3652(3) -0.1847(10) 0.6009(3) 0.039(3) Uani 1 1 d . . . . .
H91A H 0.3555 -0.2323 0.5782 0.047 Uiso 1 1 calc R U . . .
H91B H 0.3690 -0.2479 0.6225 0.047 Uiso 1 1 calc R U . . .
C92 C 0.3976(3) -0.1226(10) 0.5888(3) 0.033(3) Uani 1 1 d . . . . .
C93 C 0.4085(3) -0.0138(11) 0.6101(3) 0.047(3) Uani 1 1 d . . . . .
H93 H 0.3968 0.0153 0.6328 0.056 Uiso 1 1 calc R U . . .
C94 C 0.4365(3) 0.0504(10) 0.5974(3) 0.037(3) Uani 1 1 d . . . . .
H94 H 0.4439 0.1258 0.6112 0.045 Uiso 1 1 calc R U . . .
C95 C 0.4544(2) 0.0061(10) 0.5644(3) 0.035(3) Uani 1 1 d . . . . .
C96 C 0.4438(3) -0.1011(9) 0.5448(3) 0.039(3) Uani 1 1 d . . . . .
H96 H 0.4560 -0.1331 0.5228 0.047 Uiso 1 1 calc R U . . .
C97 C 0.4150(2) -0.1649(10) 0.5567(3) 0.031(3) Uani 1 1 d . . . . .
H97 H 0.4074 -0.2388 0.5424 0.037 Uiso 1 1 calc R U . . .
C98 C 0.4850(3) 0.0845(13) 0.5515(3) 0.047(3) Uani 1 1 d . . . . .
O20 O 0.4850(2) 0.2036(8) 0.5599(3) 0.068(3) Uani 1 1 d . . . . .
O21 O 0.50683(19) 0.0216(8) 0.5330(2) 0.062(2) Uani 1 1 d . . . . .
S8 S 0.31675(7) -0.2383(3) 0.68406(7) 0.0415(8) Uani 1 1 d . . . . .
C99 C 0.3394(3) -0.1040(12) 0.7020(3) 0.043(3) Uani 1 1 d . . . . .
C100 C 0.3255(3) 0.0160(10) 0.7114(3) 0.036(3) Uani 1 1 d . . . . .
C101 C 0.3444(3) 0.1148(10) 0.7270(3) 0.040(3) Uani 1 1 d . . . . .
C102 C 0.3783(4) 0.0949(14) 0.7329(3) 0.069(4) Uani 1 1 d . . . . .
H102 H 0.3913 0.1637 0.7435 0.083 Uiso 1 1 calc R U . . .
C103 C 0.3934(3) -0.0241(14) 0.7235(3) 0.057(4) Uani 1 1 d . . . . .
H103 H 0.4164 -0.0365 0.7272 0.068 Uiso 1 1 calc R U . . .
C104 C 0.3740(3) -0.1222(12) 0.7087(3) 0.046(3) Uani 1 1 d . . . . .
H104 H 0.3837 -0.2044 0.7029 0.055 Uiso 1 1 calc R U . . .
O22 O 0.29225(17) 0.0384(7) 0.70404(18) 0.0371(18) Uani 1 1 d . . . . .
C105 C 0.2701(3) -0.0148(11) 0.7322(3) 0.044(3) Uani 1 1 d . . . . .
H10A H 0.2737 0.0267 0.7583 0.053 Uiso 1 1 calc R U . . .
H10B H 0.2740 -0.1099 0.7350 0.053 Uiso 1 1 calc R U . . .
C106 C 0.2349(2) 0.0101(10) 0.7183(3) 0.032(3) Uani 1 1 d . . . . .
C107 C 0.2280(3) 0.0851(10) 0.6853(3) 0.044(3) Uani 1 1 d . . . . .
H107 H 0.2457 0.1195 0.6700 0.052 Uiso 1 1 calc R U . . .
C108 C 0.1953(3) 0.1112(10) 0.6739(3) 0.038(3) Uani 1 1 d . . . . .
H108 H 0.1910 0.1646 0.6515 0.046 Uiso 1 1 calc R U . . .
C109 C 0.1702(3) 0.0615(10) 0.6944(3) 0.040(3) Uani 1 1 d . . . . .
C110 C 0.1755(3) -0.0164(10) 0.7279(3) 0.041(3) Uani 1 1 d . . . . .
H110 H 0.1574 -0.0514 0.7423 0.050 Uiso 1 1 calc R U . . .
C111 C 0.2078(3) -0.0413(10) 0.7397(3) 0.042(3) Uani 1 1 d . . . . .
H111 H 0.2117 -0.0935 0.7625 0.050 Uiso 1 1 calc R U . . .
C112 C 0.1341(3) 0.0946(11) 0.6819(3) 0.046(3) Uani 1 1 d . . . . .
O23 O 0.13172(19) 0.1864(7) 0.6579(2) 0.050(2) Uani 1 1 d . . . . .
O24 O 0.1109(2) 0.0313(7) 0.6976(2) 0.059(2) Uani 1 1 d . . . . .
C113 C 0.5415(3) 0.8518(14) 0.6831(3) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.5457(3) 0.9680(11) 0.6678(3) 0.061(3) Uani 1 1 d . . . . .
H1 H 0.5659 0.9961 0.6630 0.073 Uiso 1 1 calc R U . . .
C114 C 0.5174(3) 1.0522(13) 0.6587(4) 0.069(4) Uani 1 1 d . . . . .
H11A H 0.5105 1.0386 0.6309 0.082 Uiso 1 1 calc R U . . .
H11B H 0.5237 1.1450 0.6619 0.082 Uiso 1 1 calc R U . . .
C115 C 0.4889(3) 1.0199(13) 0.6862(4) 0.073(5) Uani 1 1 d . . . . .
H11C H 0.4945 1.0482 0.7133 0.088 Uiso 1 1 calc R U . . .
H11D H 0.4690 1.0684 0.6777 0.088 Uiso 1 1 calc R U . . .
C116 C 0.4817(3) 0.8766(15) 0.6861(4) 0.076(5) Uani 1 1 d . . . . .
H11E H 0.4660 0.8559 0.7077 0.092 Uiso 1 1 calc R U . . .
H11F H 0.4712 0.8519 0.6608 0.092 Uiso 1 1 calc R U . . .
N2 N 0.5128(2) 0.8001(10) 0.6917(2) 0.050(3) Uani 1 1 d . . . . .
H2 H 0.5119 0.7197 0.7007 0.060 Uiso 1 1 calc R U . . .
C117 C 0.5727(3) 0.7641(11) 0.6899(3) 0.050(3) Uani 1 1 d . . . . .
H11G H 0.5925 0.8190 0.6944 0.060 Uiso 1 1 calc R U . . .
H11H H 0.5695 0.7069 0.7131 0.060 Uiso 1 1 calc R U . . .
C118 C 0.5770(3) 0.6801(10) 0.6516(3) 0.040(3) Uani 1 1 d . . . . .
H11I H 0.5564 0.6313 0.6460 0.048 Uiso 1 1 calc R U . . .
H11J H 0.5817 0.7377 0.6288 0.048 Uiso 1 1 calc R U . . .
C119 C 0.6049(3) 0.5868(12) 0.6574(3) 0.047(3) Uani 1 1 d . . . . .
N3 N 0.5997(2) 0.4655(9) 0.6665(3) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.5792 0.4378 0.6682 0.059 Uiso 1 1 calc R U . . .
C120 C 0.6261(3) 0.3739(13) 0.6740(4) 0.063(4) Uani 1 1 d . . . . .
H12A H 0.6194 0.2868 0.6640 0.075 Uiso 1 1 calc R U . . .
H12B H 0.6295 0.3666 0.7029 0.075 Uiso 1 1 calc R U . . .
C121 C 0.6578(3) 0.4119(15) 0.6551(5) 0.096(5) Uani 1 1 d . . . . .
H12C H 0.6571 0.3874 0.6268 0.115 Uiso 1 1 calc R U . . .
H12D H 0.6760 0.3617 0.6676 0.115 Uiso 1 1 calc R U . . .
C122 C 0.6656(3) 0.5557(12) 0.6582(3) 0.051(3) Uani 1 1 d . . . . .
H12E H 0.6754 0.5741 0.6845 0.061 Uiso 1 1 calc R U . . .
H12F H 0.6821 0.5795 0.6378 0.061 Uiso 1 1 calc R U . . .
N4 N 0.6355(2) 0.6365(10) 0.6529(2) 0.050(3) Uani 1 1 d . . . . .
H4A H 0.6377 0.7195 0.6466 0.060 Uiso 1 1 calc R U . . .
C123 C 0.5322(3) 0.4843(9) 0.5487(3) 0.039(3) Uani 1 1 d . . . . .
N5 N 0.5001(2) 0.4606(9) 0.5536(3) 0.049(3) Uani 1 1 d . . . . .
H5A H 0.4930 0.3803 0.5499 0.058 Uiso 1 1 calc R U . . .
C124 C 0.4762(3) 0.5597(11) 0.5647(3) 0.047(3) Uani 1 1 d . . . . .
H12G H 0.4584 0.5203 0.5808 0.057 Uiso 1 1 calc R U . . .
H12H H 0.4661 0.5983 0.5407 0.057 Uiso 1 1 calc R U . . .
C125 C 0.4941(3) 0.6657(10) 0.5884(3) 0.050(3) Uani 1 1 d . . . . .
H12I H 0.4790 0.7400 0.5934 0.060 Uiso 1 1 calc R U . . .
H12J H 0.5014 0.6301 0.6142 0.060 Uiso 1 1 calc R U . . .
C126 C 0.5235(3) 0.7105(11) 0.5648(3) 0.056(4) Uani 1 1 d . . . . .
H12K H 0.5157 0.7560 0.5407 0.067 Uiso 1 1 calc R U . . .
H12L H 0.5364 0.7735 0.5807 0.067 Uiso 1 1 calc R U . . .
N6 N 0.5445(2) 0.6016(9) 0.5536(2) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.5658 0.6147 0.5499 0.050 Uiso 1 1 calc R U . . .
C127 C 0.5553(3) 0.3735(10) 0.5383(3) 0.041(3) Uani 1 1 d . . . . .
H12M H 0.5762 0.4095 0.5275 0.049 Uiso 1 1 calc R U . . .
H12N H 0.5450 0.3182 0.5177 0.049 Uiso 1 1 calc R U . . .
C128 C 0.5629(3) 0.2904(10) 0.5748(3) 0.045(3) Uani 1 1 d . . . . .
H12O H 0.5739 0.3444 0.5952 0.054 Uiso 1 1 calc R U . . .
H12P H 0.5421 0.2557 0.5861 0.054 Uiso 1 1 calc R U . . .
C129 C 0.5850(3) 0.1798(12) 0.5629(3) 0.038(3) Uani 1 1 d . . . . .
N7 N 0.6172(2) 0.1968(9) 0.5614(2) 0.046(2) Uani 1 1 d . . . . .
H7 H 0.6252 0.2710 0.5703 0.055 Uiso 1 1 calc R U . . .
C130 C 0.6409(3) 0.0993(11) 0.5456(3) 0.048(3) Uani 1 1 d . . . . .
H13A H 0.6510 0.0496 0.5676 0.057 Uiso 1 1 calc R U . . .
H13B H 0.6587 0.1439 0.5308 0.057 Uiso 1 1 calc R U . . .
C131 C 0.6224(3) 0.0079(11) 0.5187(3) 0.052(3) Uani 1 1 d . . . . .
H13C H 0.6161 0.0545 0.4942 0.062 Uiso 1 1 calc R U . . .
H13D H 0.6368 -0.0663 0.5113 0.062 Uiso 1 1 calc R U . . .
C132 C 0.5919(3) -0.0428(10) 0.5389(3) 0.046(3) Uani 1 1 d . . . . .
H13E H 0.5788 -0.0965 0.5203 0.055 Uiso 1 1 calc R U . . .
H13F H 0.5982 -0.0981 0.5617 0.055 Uiso 1 1 calc R U . . .
N8 N 0.5721(2) 0.0691(9) 0.5525(3) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.5505 0.0605 0.5537 0.059 Uiso 1 1 calc R U . . .
C133 C 0.0406(3) 0.2358(11) 0.6969(3) 0.042(3) Uani 1 1 d . . . . .
N9 N 0.0465(2) 0.1169(9) 0.6850(3) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.0670 0.0885 0.6850 0.064 Uiso 1 1 calc R U . . .
C134 C 0.0201(3) 0.0277(13) 0.6713(5) 0.082(3) Uani 1 1 d . . . . .
H13G H 0.0220 0.0140 0.6424 0.099 Uiso 1 1 calc R U . . .
H13H H 0.0223 -0.0581 0.6846 0.099 Uiso 1 1 calc R U . . .
C135 C -0.0103(3) 0.0843(13) 0.6804(5) 0.082(3) Uani 1 1 d . . . . .
H13I H -0.0251 0.0573 0.6586 0.099 Uiso 1 1 calc R U . . .
H13J H -0.0181 0.0358 0.7040 0.099 Uiso 1 1 calc R U . . .
C136 C -0.0189(3) 0.2140(13) 0.6879(5) 0.082(3) Uani 1 1 d . . . . .
H13K H -0.0348 0.2187 0.7102 0.099 Uiso 1 1 calc R U . . .
H13L H -0.0293 0.2533 0.6643 0.099 Uiso 1 1 calc R U . . .
N10 N 0.0119(2) 0.2850(10) 0.6981(3) 0.060(3) Uani 1 1 d . . . . .
H10C H 0.0101 0.3672 0.7054 0.072 Uiso 1 1 calc R U . . .
C137 C 0.0705(3) 0.3221(11) 0.7062(3) 0.049(3) Uani 1 1 d . . . . .
H13M H 0.0898 0.2671 0.7131 0.059 Uiso 1 1 calc R U . . .
H13N H 0.0655 0.3796 0.7290 0.059 Uiso 1 1 calc R U . . .
C138 C 0.0785(3) 0.4070(11) 0.6687(3) 0.045(3) Uani 1 1 d . . . . .
H13O H 0.0850 0.3488 0.6467 0.054 Uiso 1 1 calc R U . . .
H13P H 0.0583 0.4549 0.6606 0.054 Uiso 1 1 calc R U . . .
C139 C 0.1049(3) 0.5001(12) 0.6762(3) 0.044(3) Uani 1 1 d . . . . .
N11 N 0.1363(2) 0.4540(9) 0.6774(2) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.1396 0.3693 0.6752 0.047 Uiso 1 1 calc R U . . .
C140 C 0.1653(3) 0.5408(12) 0.6825(5) 0.077(3) Uani 1 1 d . . . . .
H14A H 0.1774 0.5169 0.7069 0.093 Uiso 1 1 calc R U . . .
H14B H 0.1805 0.5305 0.6598 0.093 Uiso 1 1 calc R U . . .
C141 C 0.1542(3) 0.6759(12) 0.6850(5) 0.077(3) Uani 1 1 d . . . . .
H14C H 0.1653 0.7122 0.7086 0.093 Uiso 1 1 calc R U . . .
H14D H 0.1642 0.7204 0.6620 0.093 Uiso 1 1 calc R U . . .
C142 C 0.1237(3) 0.7198(12) 0.6867(5) 0.077(3) Uani 1 1 d . . . . .
H14E H 0.1211 0.7896 0.6667 0.093 Uiso 1 1 calc R U . . .
H14F H 0.1201 0.7597 0.7130 0.093 Uiso 1 1 calc R U . . .
N12 N 0.0985(2) 0.6238(9) 0.6803(3) 0.045(2) Uani 1 1 d . . . . .
H12Q H 0.0778 0.6497 0.6791 0.054 Uiso 1 1 calc R U . . .
C143 C 0.0441(3) 0.6331(13) 0.5666(7) 0.133(9) Uani 1 1 d D . . . .
N13 N 0.0546(2) 0.5149(10) 0.5708(3) 0.072(3) Uani 1 1 d . . . . .
H13Q H 0.0761 0.5029 0.5723 0.086 Uiso 1 1 calc R U . . .
C144 C 0.0333(3) 0.3993(10) 0.5732(3) 0.043(3) Uani 1 1 d . . . . .
H14G H 0.0437 0.3322 0.5902 0.052 Uiso 1 1 calc R U . . .
H14H H 0.0301 0.3617 0.5465 0.052 Uiso 1 1 calc R U . . .
C145 C 0.0002(3) 0.4409(12) 0.5905(3) 0.054(3) Uani 1 1 d . . . . .
H14I H -0.0152 0.3658 0.5910 0.065 Uiso 1 1 calc R U . . .
H14J H 0.0033 0.4723 0.6179 0.065 Uiso 1 1 calc R U . . .
C146 C -0.0138(3) 0.5495(11) 0.5650(4) 0.053(3) Uani 1 1 d . . . . .
H14K H -0.0195 0.5154 0.5385 0.063 Uiso 1 1 calc R U . . .
H14L H -0.0341 0.5854 0.5772 0.063 Uiso 1 1 calc R U . . .
N14 N 0.0113(3) 0.6509(11) 0.5618(4) 0.114(5) Uani 1 1 d . . . . .
H14 H 0.0045 0.7305 0.5563 0.136 Uiso 1 1 calc R U . . .
C147 C 0.0679(3) 0.7618(16) 0.5487(3) 0.104(7) Uani 1 1 d D . . . .
H14M H 0.0898 0.7354 0.5384 0.124 Uiso 1 1 calc R U . . .
H14N H 0.0562 0.8194 0.5298 0.124 Uiso 1 1 calc R U . . .
C148 C 0.0683(3) 0.8079(17) 0.5873(3) 0.099(7) Uani 1 1 d D . . . .
H14O H 0.0794 0.7491 0.6064 0.119 Uiso 1 1 calc R U . . .
H14P H 0.0466 0.8376 0.5972 0.119 Uiso 1 1 calc R U . . .
C149 C 0.0932(4) 0.9317(14) 0.5692(7) 0.139(9) Uani 1 1 d D . . . .
N15 N 0.0812(2) 1.0490(9) 0.5620(4) 0.077(4) Uani 1 1 d . . . . .
H15 H 0.0597 1.0593 0.5604 0.093 Uiso 1 1 calc R U . . .
C150 C 0.1020(2) 1.1592(10) 0.5566(3) 0.039(3) Uani 1 1 d . . . . .
H15A H 0.1059 1.2019 0.5824 0.047 Uiso 1 1 calc R U . . .
H15B H 0.0909 1.2231 0.5391 0.047 Uiso 1 1 calc R U . . .
C151 C 0.1353(3) 1.1193(12) 0.5383(3) 0.051(3) Uani 1 1 d . . . . .
H15C H 0.1320 1.0877 0.5110 0.061 Uiso 1 1 calc R U . . .
H15D H 0.1506 1.1949 0.5377 0.061 Uiso 1 1 calc R U . . .
C152 C 0.1492(3) 1.0127(11) 0.5636(3) 0.053(3) Uani 1 1 d . . . . .
H15E H 0.1692 0.9765 0.5508 0.063 Uiso 1 1 calc R U . . .
H15F H 0.1559 1.0494 0.5895 0.063 Uiso 1 1 calc R U . . .
N16 N 0.1257(3) 0.9101(11) 0.5697(5) 0.109(5) Uani 1 1 d . . . . .
H16 H 0.1330 0.8303 0.5739 0.131 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 C45 1.774(10) . ?
S1 C1 1.788(10) . ?
C1 C6 1.399(14) . ?
C1 C2 1.419(12) . ?
C2 C3 1.376(14) . ?
C2 O1 1.390(11) . ?
C3 C4 1.414(14) . ?
C3 S2 1.745(11) . ?
C4 C5 1.375(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.349(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
O1 C7 1.445(11) . ?
C7 C8 1.489(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.374(13) . ?
C8 C9 1.381(13) . ?
C9 C10 1.388(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.351(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.423(13) . ?
C11 C14 1.552(15) . ?
C12 C13 1.400(14) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O3 1.245(13) . ?
C14 O2 1.256(12) . ?
S2 C15 1.798(10) . ?
C15 C20 1.368(13) . ?
C15 C16 1.404(12) . ?
C16 O4 1.339(11) . ?
C16 C17 1.403(12) . ?
C17 C18 1.411(13) . ?
C17 S3 1.782(9) . ?
C18 C19 1.370(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(14) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O4 C21 1.466(11) . ?
C21 C22 1.531(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.359(13) . ?
C22 C27 1.376(12) . ?
C23 C24 1.371(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(13) . ?
C25 C28 1.518(14) . ?
C26 C27 1.417(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 O5 1.201(14) . ?
C28 O6 1.219(12) . ?
S3 C29 1.789(9) . ?
C29 C30 1.363(12) . ?
C29 C34 1.401(13) . ?
C30 O7 1.362(11) . ?
C30 C31 1.411(13) . ?
C31 C32 1.386(14) . ?
C31 S4 1.776(11) . ?
C32 C33 1.384(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(14) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O7 C35 1.430(10) . ?
C35 C36 1.531(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.378(14) . ?
C36 C41 1.416(14) . ?
C37 C38 1.343(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.370(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(13) . ?
C39 C42 1.573(14) . ?
C40 C41 1.373(14) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 O9 1.229(12) . ?
C42 O8 1.266(12) . ?
S4 C43 1.765(9) . ?
C43 C44 1.369(13) . ?
C43 C48 1.414(13) . ?
C44 O10 1.390(11) . ?
C44 C45 1.397(12) . ?
C45 C46 1.374(13) . ?
C46 C47 1.387(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.364(14) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
O10 C49 1.439(11) . ?
C49 C50 1.517(14) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.388(15) . ?
C50 C55 1.394(14) . ?
C51 C52 1.401(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.409(14) . ?
C53 C56 1.540(15) . ?
C54 C55 1.423(13) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 O11 1.223(13) . ?
C56 O12 1.284(13) . ?
S5 C57 1.789(11) . ?
S5 C101 1.797(11) . ?
C57 C62 1.369(14) . ?
C57 C58 1.428(13) . ?
C58 C59 1.366(13) . ?
C58 O13 1.401(11) . ?
C59 C60 1.359(13) . ?
C59 S6 1.775(9) . ?
C60 C61 1.402(14) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(14) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
O13 C63 1.413(11) . ?
C63 C64 1.502(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.410(14) . ?
C64 C65 1.413(14) . ?
C65 C66 1.375(14) . ?
C65 H65 0.9500 . ?
C66 C67 1.382(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(14) . ?
C67 C70 1.514(14) . ?
C68 C69 1.397(14) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 O15 1.251(13) . ?
C70 O14 1.255(13) . ?
S6 C71 1.789(10) . ?
C71 C76 1.385(13) . ?
C71 C72 1.385(13) . ?
C72 O16 1.359(10) . ?
C72 C73 1.420(13) . ?
C73 C74 1.391(13) . ?
C73 S7 1.781(11) . ?
C74 C75 1.367(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.391(13) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
O16 C77 1.469(10) . ?
C77 C78 1.473(13) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C83 1.400(12) . ?
C78 C79 1.400(13) . ?
C79 C80 1.397(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.370(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.367(13) . ?
C81 C84 1.503(15) . ?
C82 C83 1.406(13) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 O18 1.243(15) . ?
C84 O17 1.277(15) . ?
S7 C85 1.775(9) . ?
C85 C90 1.409(13) . ?
C85 C86 1.423(12) . ?
C86 O19 1.359(11) . ?
C86 C87 1.413(13) . ?
C87 C88 1.402(13) . ?
C87 S8 1.774(10) . ?
C88 C89 1.365(14) . ?
C88 H88 0.9500 . ?
C89 C90 1.374(14) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
O19 C91 1.433(11) . ?
C91 C92 1.511(13) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C97 1.365(12) . ?
C92 C93 1.397(13) . ?
C93 C94 1.381(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.405(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.352(13) . ?
C95 C98 1.539(14) . ?
C96 C97 1.395(13) . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 O20 1.252(13) . ?
C98 O21 1.259(13) . ?
S8 C99 1.759(12) . ?
C99 C100 1.388(14) . ?
C99 C104 1.429(14) . ?
C100 C101 1.373(14) . ?
C100 O22 1.387(12) . ?
C101 C102 1.399(16) . ?
C102 C103 1.399(17) . ?
C102 H102 0.9500 . ?
C103 C104 1.369(16) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
O22 C105 1.417(11) . ?
C105 C106 1.524(13) . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C106 C107 1.385(12) . ?
C106 C111 1.416(13) . ?
C107 C108 1.403(13) . ?
C107 H107 0.9500 . ?
C108 C109 1.332(13) . ?
C108 H108 0.9500 . ?
C109 C110 1.403(13) . ?
C109 C112 1.556(15) . ?
C110 C111 1.387(13) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 O23 1.247(12) . ?
C112 O24 1.258(13) . ?
C113 N2 1.306(13) . ?
C113 N1 1.308(15) . ?
C113 C117 1.566(15) . ?
N1 C114 1.467(13) . ?
N1 H1 0.8800 . ?
C114 C115 1.517(16) . ?
C114 H11A 0.9900 . ?
C114 H11B 0.9900 . ?
C115 C116 1.495(17) . ?
C115 H11C 0.9900 . ?
C115 H11D 0.9900 . ?
C116 N2 1.494(13) . ?
C116 H11E 0.9900 . ?
C116 H11F 0.9900 . ?
N2 H2 0.8800 . ?
C117 C118 1.565(13) . ?
C117 H11G 0.9900 . ?
C117 H11H 0.9900 . ?
C118 C119 1.490(14) . ?
C118 H11I 0.9900 . ?
C118 H11J 0.9900 . ?
C119 N3 1.297(14) . ?
C119 N4 1.347(14) . ?
N3 C120 1.443(13) . ?
N3 H3 0.8800 . ?
C120 C121 1.486(17) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.509(17) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 N4 1.483(12) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
N4 H4A 0.8800 . ?
C123 N6 1.310(12) . ?
C123 N5 1.332(13) . ?
C123 C127 1.510(13) . ?
N5 C124 1.451(12) . ?
N5 H5A 0.8800 . ?
C124 C125 1.531(14) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 C126 1.503(14) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 N6 1.454(13) . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
N6 H6A 0.8800 . ?
C127 C128 1.531(13) . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?
C128 C129 1.499(14) . ?
C128 H12O 0.9900 . ?
C128 H12P 0.9900 . ?
C129 N8 1.295(13) . ?
C129 N7 1.314(12) . ?
N7 C130 1.483(13) . ?
N7 H7 0.8800 . ?
C130 C131 1.505(14) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.503(14) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 N8 1.471(12) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
N8 H8 0.8800 . ?
C133 N10 1.267(13) . ?
C133 N9 1.305(13) . ?
C133 C137 1.530(14) . ?
N9 C134 1.478(14) . ?
N9 H9A 0.8800 . ?
C134 C135 1.397(16) . ?
C134 H13G 0.9900 . ?
C134 H13H 0.9900 . ?
C135 C136 1.395(16) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C136 N10 1.482(14) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
N10 H10C 0.8800 . ?
C137 C138 1.572(13) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C138 C139 1.454(14) . ?
C138 H13O 0.9900 . ?
C138 H13P 0.9900 . ?
C139 N12 1.300(13) . ?
C139 N11 1.354(13) . ?
N11 C140 1.481(13) . ?
N11 H11 0.8800 . ?
C140 C141 1.456(16) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.314(14) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 N12 1.431(13) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
N12 H12Q 0.8800 . ?
C143 N13 1.291(15) . ?
C143 N14 1.347(16) . ?
C143 C147 1.741(17) . ?
N13 C144 1.466(13) . ?
N13 H13Q 0.8800 . ?
C144 C145 1.522(14) . ?
C144 H14G 0.9900 . ?
C144 H14H 0.9900 . ?
C145 C146 1.516(15) . ?
C145 H14I 0.9900 . ?
C145 H14J 0.9900 . ?
C146 N14 1.457(14) . ?
C146 H14K 0.9900 . ?
C146 H14L 0.9900 . ?
N14 H14 0.8800 . ?
C147 C148 1.390(13) . ?
C147 H14M 0.9900 . ?
C147 H14N 0.9900 . ?
C148 C149 1.730(17) . ?
C148 H14O 0.9900 . ?
C148 H14P 0.9900 . ?
C149 N15 1.318(16) . ?
C149 N16 1.333(17) . ?
N15 C150 1.418(12) . ?
N15 H15 0.8800 . ?
C150 C151 1.536(13) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.496(14) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 N16 1.431(14) . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?
N16 H16 0.8800 . ?

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
C45 S1 C1 104.7(4) . . ?
C6 C1 C2 119.3(10) . . ?
C6 C1 S1 118.7(9) . . ?
C2 C1 S1 121.3(8) . . ?
C3 C2 O1 119.7(10) . . ?
C3 C2 C1 121.1(10) . . ?
O1 C2 C1 119.2(10) . . ?
C2 C3 C4 117.3(10) . . ?
C2 C3 S2 125.3(8) . . ?
C4 C3 S2 117.4(9) . . ?
C5 C4 C3 121.1(11) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 121.6(12) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.4(11) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C2 O1 C7 117.9(7) . . ?
O1 C7 C8 109.6(8) . . ?
O1 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
O1 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C13 C8 C9 119.7(10) . . ?
C13 C8 C7 117.9(10) . . ?
C9 C8 C7 122.4(10) . . ?
C8 C9 C10 119.1(10) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 122.9(10) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 118.4(10) . . ?
C10 C11 C14 122.9(10) . . ?
C12 C11 C14 118.7(10) . . ?
C13 C12 C11 118.6(10) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C8 C13 C12 121.2(10) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
O3 C14 O2 126.7(12) . . ?
O3 C14 C11 119.6(11) . . ?
O2 C14 C11 113.6(11) . . ?
C3 S2 C15 104.3(5) . . ?
C20 C15 C16 123.5(9) . . ?
C20 C15 S2 117.1(8) . . ?
C16 C15 S2 119.0(7) . . ?
O4 C16 C17 120.0(9) . . ?
O4 C16 C15 122.9(9) . . ?
C17 C16 C15 117.0(9) . . ?
C16 C17 C18 120.1(9) . . ?
C16 C17 S3 121.3(8) . . ?
C18 C17 S3 118.4(7) . . ?
C19 C18 C17 120.3(10) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.8(10) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 118.2(10) . . ?
C15 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C16 O4 C21 114.0(7) . . ?
O4 C21 C22 107.9(8) . . ?
O4 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O4 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
C23 C22 C27 120.2(10) . . ?
C23 C22 C21 122.5(9) . . ?
C27 C22 C21 117.0(9) . . ?
C22 C23 C24 120.7(10) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 121.4(10) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 117.9(9) . . ?
C26 C25 C28 121.1(10) . . ?
C24 C25 C28 120.8(10) . . ?
C25 C26 C27 120.5(10) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C22 C27 C26 119.1(9) . . ?
C22 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
O5 C28 O6 127.3(13) . . ?
O5 C28 C25 114.7(12) . . ?
O6 C28 C25 117.9(11) . . ?
C17 S3 C29 106.8(4) . . ?
C30 C29 C34 122.0(9) . . ?
C30 C29 S3 121.1(8) . . ?
C34 C29 S3 116.4(8) . . ?
O7 C30 C29 123.3(9) . . ?
O7 C30 C31 118.5(9) . . ?
C29 C30 C31 118.2(9) . . ?
C32 C31 C30 120.4(10) . . ?
C32 C31 S4 118.2(9) . . ?
C30 C31 S4 121.2(8) . . ?
C33 C32 C31 120.7(11) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 119.2(11) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C33 C34 C29 119.3(10) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C30 O7 C35 109.7(7) . . ?
O7 C35 C36 111.8(8) . . ?
O7 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
O7 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 C36 C41 116.9(10) . . ?
C37 C36 C35 121.4(10) . . ?
C41 C36 C35 121.6(10) . . ?
C38 C37 C36 122.0(11) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 122.3(10) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C38 C39 C40 117.3(10) . . ?
C38 C39 C42 121.6(10) . . ?
C40 C39 C42 121.1(10) . . ?
C41 C40 C39 121.6(10) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C40 C41 C36 120.0(10) . . ?
C40 C41 H41 120.0 . . ?
C36 C41 H41 120.0 . . ?
O9 C42 O8 129.8(11) . . ?
O9 C42 C39 115.1(10) . . ?
O8 C42 C39 114.9(10) . . ?
C43 S4 C31 100.6(5) . . ?
C44 C43 C48 118.2(9) . . ?
C44 C43 S4 123.6(8) . . ?
C48 C43 S4 117.8(8) . . ?
C43 C44 O10 120.1(9) . . ?
C43 C44 C45 121.3(9) . . ?
O10 C44 C45 118.5(9) . . ?
C46 C45 C44 119.2(10) . . ?
C46 C45 S1 118.4(8) . . ?
C44 C45 S1 121.9(8) . . ?
C45 C46 C47 120.1(10) . . ?
C45 C46 H46 119.9 . . ?
C47 C46 H46 119.9 . . ?
C48 C47 C46 120.4(11) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 120.5(10) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
C44 O10 C49 108.9(7) . . ?
O10 C49 C50 112.0(9) . . ?
O10 C49 H49A 109.2 . . ?
C50 C49 H49A 109.2 . . ?
O10 C49 H49B 109.2 . . ?
C50 C49 H49B 109.2 . . ?
H49A C49 H49B 107.9 . . ?
C51 C50 C55 121.4(11) . . ?
C51 C50 C49 123.9(11) . . ?
C55 C50 C49 114.7(11) . . ?
C50 C51 C52 118.6(11) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C53 C52 C51 122.0(12) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C52 C53 C54 119.2(10) . . ?
C52 C53 C56 124.3(11) . . ?
C54 C53 C56 116.5(10) . . ?
C53 C54 C55 119.7(11) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C50 C55 C54 119.0(11) . . ?
C50 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
O11 C56 O12 126.1(12) . . ?
O11 C56 C53 117.6(12) . . ?
O12 C56 C53 116.1(11) . . ?
C57 S5 C101 104.1(5) . . ?
C62 C57 C58 119.8(10) . . ?
C62 C57 S5 118.1(8) . . ?
C58 C57 S5 121.6(9) . . ?
C59 C58 O13 123.5(9) . . ?
C59 C58 C57 118.8(10) . . ?
O13 C58 C57 117.6(9) . . ?
C60 C59 C58 121.1(9) . . ?
C60 C59 S6 117.9(8) . . ?
C58 C59 S6 120.5(8) . . ?
C59 C60 C61 120.4(10) . . ?
C59 C60 H60 119.8 . . ?
C61 C60 H60 119.8 . . ?
C62 C61 C60 119.4(10) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C57 C62 C61 120.2(10) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C58 O13 C63 108.5(7) . . ?
O13 C63 C64 113.1(9) . . ?
O13 C63 H63A 109.0 . . ?
C64 C63 H63A 109.0 . . ?
O13 C63 H63B 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C69 C64 C65 117.8(10) . . ?
C69 C64 C63 123.3(10) . . ?
C65 C64 C63 118.6(10) . . ?
C66 C65 C64 119.7(11) . . ?
C66 C65 H65 120.2 . . ?
C64 C65 H65 120.2 . . ?
C65 C66 C67 123.4(11) . . ?
C65 C66 H66 118.3 . . ?
C67 C66 H66 118.3 . . ?
C66 C67 C68 117.3(10) . . ?
C66 C67 C70 119.8(11) . . ?
C68 C67 C70 122.7(11) . . ?
C67 C68 C69 121.3(11) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C64 120.6(11) . . ?
C68 C69 H69 119.7 . . ?
C64 C69 H69 119.7 . . ?
O15 C70 O14 125.7(11) . . ?
O15 C70 C67 115.9(11) . . ?
O14 C70 C67 118.4(11) . . ?
C59 S6 C71 102.3(4) . . ?
C76 C71 C72 121.8(10) . . ?
C76 C71 S6 116.3(9) . . ?
C72 C71 S6 121.5(8) . . ?
O16 C72 C71 117.5(9) . . ?
O16 C72 C73 124.3(10) . . ?
C71 C72 C73 118.2(9) . . ?
C74 C73 C72 119.3(10) . . ?
C74 C73 S7 118.3(9) . . ?
C72 C73 S7 121.9(8) . . ?
C75 C74 C73 121.1(10) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 120.3(10) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C71 C76 C75 119.2(10) . . ?
C71 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C72 O16 C77 115.4(6) . . ?
O16 C77 C78 109.4(7) . . ?
O16 C77 H77A 109.8 . . ?
C78 C77 H77A 109.8 . . ?
O16 C77 H77B 109.8 . . ?
C78 C77 H77B 109.8 . . ?
H77A C77 H77B 108.2 . . ?
C83 C78 C79 118.0(9) . . ?
C83 C78 C77 119.2(9) . . ?
C79 C78 C77 122.7(9) . . ?
C80 C79 C78 120.2(10) . . ?
C80 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C81 C80 C79 121.1(10) . . ?
C81 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
C82 C81 C80 119.6(10) . . ?
C82 C81 C84 119.7(11) . . ?
C80 C81 C84 120.7(11) . . ?
C81 C82 C83 120.6(10) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C78 C83 C82 120.4(9) . . ?
C78 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
O18 C84 O17 122.2(13) . . ?
O18 C84 C81 119.5(13) . . ?
O17 C84 C81 118.3(14) . . ?
C85 S7 C73 107.9(4) . . ?
C90 C85 C86 120.5(9) . . ?
C90 C85 S7 118.1(7) . . ?
C86 C85 S7 121.0(8) . . ?
O19 C86 C87 122.1(9) . . ?
O19 C86 C85 119.5(8) . . ?
C87 C86 C85 118.4(10) . . ?
C88 C87 C86 119.8(9) . . ?
C88 C87 S8 119.8(8) . . ?
C86 C87 S8 119.8(9) . . ?
C89 C88 C87 120.1(10) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 122.6(11) . . ?
C88 C89 H89 118.7 . . ?
C90 C89 H89 118.7 . . ?
C89 C90 C85 118.7(10) . . ?
C89 C90 H90 120.7 . . ?
C85 C90 H90 120.7 . . ?
C86 O19 C91 115.6(7) . . ?
O19 C91 C92 108.6(8) . . ?
O19 C91 H91A 110.0 . . ?
C92 C91 H91A 110.0 . . ?
O19 C91 H91B 110.0 . . ?
C92 C91 H91B 110.0 . . ?
H91A C91 H91B 108.3 . . ?
C97 C92 C93 120.0(10) . . ?
C97 C92 C91 121.9(9) . . ?
C93 C92 C91 118.0(9) . . ?
C94 C93 C92 118.5(10) . . ?
C94 C93 H93 120.7 . . ?
C92 C93 H93 120.7 . . ?
C93 C94 C95 121.2(10) . . ?
C93 C94 H94 119.4 . . ?
C95 C94 H94 119.4 . . ?
C96 C95 C94 119.2(10) . . ?
C96 C95 C98 122.7(10) . . ?
C94 C95 C98 118.1(10) . . ?
C95 C96 C97 120.2(10) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C92 C97 C96 120.9(10) . . ?
C92 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?
O20 C98 O21 127.8(11) . . ?
O20 C98 C95 116.2(11) . . ?
O21 C98 C95 116.0(11) . . ?
C99 S8 C87 105.1(5) . . ?
C100 C99 C104 118.4(11) . . ?
C100 C99 S8 124.0(9) . . ?
C104 C99 S8 117.6(10) . . ?
C101 C100 O22 119.2(10) . . ?
C101 C100 C99 120.9(11) . . ?
O22 C100 C99 119.8(10) . . ?
C100 C101 C102 119.5(11) . . ?
C100 C101 S5 122.9(10) . . ?
C102 C101 S5 117.1(10) . . ?
C101 C102 C103 121.4(12) . . ?
C101 C102 H102 119.3 . . ?
C103 C102 H102 119.3 . . ?
C104 C103 C102 118.1(12) . . ?
C104 C103 H103 120.9 . . ?
C102 C103 H103 120.9 . . ?
C103 C104 C99 121.6(12) . . ?
C103 C104 H104 119.2 . . ?
C99 C104 H104 119.2 . . ?
C100 O22 C105 115.3(7) . . ?
O22 C105 C106 108.6(8) . . ?
O22 C105 H10A 110.0 . . ?
C106 C105 H10A 110.0 . . ?
O22 C105 H10B 110.0 . . ?
C106 C105 H10B 110.0 . . ?
H10A C105 H10B 108.4 . . ?
C107 C106 C111 117.7(9) . . ?
C107 C106 C105 122.1(10) . . ?
C111 C106 C105 120.2(9) . . ?
C106 C107 C108 121.1(10) . . ?
C106 C107 H107 119.5 . . ?
C108 C107 H107 119.5 . . ?
C109 C108 C107 120.2(10) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 121.4(11) . . ?
C108 C109 C112 119.4(10) . . ?
C110 C109 C112 119.2(11) . . ?
C111 C110 C109 118.9(10) . . ?
C111 C110 H110 120.6 . . ?
C109 C110 H110 120.6 . . ?
C110 C111 C106 120.7(9) . . ?
C110 C111 H111 119.6 . . ?
C106 C111 H111 119.6 . . ?
O23 C112 O24 127.2(12) . . ?
O23 C112 C109 114.4(11) . . ?
O24 C112 C109 118.3(10) . . ?
N2 C113 N1 125.0(12) . . ?
N2 C113 C117 116.8(12) . . ?
N1 C113 C117 118.2(11) . . ?
C113 N1 C114 121.0(11) . . ?
C113 N1 H1 119.5 . . ?
C114 N1 H1 119.5 . . ?
N1 C114 C115 109.6(10) . . ?
N1 C114 H11A 109.7 . . ?
C115 C114 H11A 109.7 . . ?
N1 C114 H11B 109.7 . . ?
C115 C114 H11B 109.7 . . ?
H11A C114 H11B 108.2 . . ?
C116 C115 C114 111.2(11) . . ?
C116 C115 H11C 109.4 . . ?
C114 C115 H11C 109.4 . . ?
C116 C115 H11D 109.4 . . ?
C114 C115 H11D 109.4 . . ?
H11C C115 H11D 108.0 . . ?
N2 C116 C115 110.4(11) . . ?
N2 C116 H11E 109.6 . . ?
C115 C116 H11E 109.6 . . ?
N2 C116 H11F 109.6 . . ?
C115 C116 H11F 109.6 . . ?
H11E C116 H11F 108.1 . . ?
C113 N2 C116 120.5(11) . . ?
C113 N2 H2 119.8 . . ?
C116 N2 H2 119.8 . . ?
C118 C117 C113 106.5(8) . . ?
C118 C117 H11G 110.4 . . ?
C113 C117 H11G 110.4 . . ?
C118 C117 H11H 110.4 . . ?
C113 C117 H11H 110.4 . . ?
H11G C117 H11H 108.6 . . ?
C119 C118 C117 109.2(8) . . ?
C119 C118 H11I 109.8 . . ?
C117 C118 H11I 109.8 . . ?
C119 C118 H11J 109.8 . . ?
C117 C118 H11J 109.8 . . ?
H11I C118 H11J 108.3 . . ?
N3 C119 N4 122.5(11) . . ?
N3 C119 C118 121.5(12) . . ?
N4 C119 C118 116.0(11) . . ?
C119 N3 C120 122.9(11) . . ?
C119 N3 H3 118.5 . . ?
C120 N3 H3 118.5 . . ?
N3 C120 C121 113.2(11) . . ?
N3 C120 H12A 108.9 . . ?
C121 C120 H12A 108.9 . . ?
N3 C120 H12B 108.9 . . ?
C121 C120 H12B 108.9 . . ?
H12A C120 H12B 107.8 . . ?
C120 C121 C122 113.9(12) . . ?
C120 C121 H12C 108.8 . . ?
C122 C121 H12C 108.8 . . ?
C120 C121 H12D 108.8 . . ?
C122 C121 H12D 108.8 . . ?
H12C C121 H12D 107.7 . . ?
N4 C122 C121 111.3(10) . . ?
N4 C122 H12E 109.4 . . ?
C121 C122 H12E 109.4 . . ?
N4 C122 H12F 109.4 . . ?
C121 C122 H12F 109.4 . . ?
H12E C122 H12F 108.0 . . ?
C119 N4 C122 122.0(10) . . ?
C119 N4 H4A 119.0 . . ?
C122 N4 H4A 119.0 . . ?
N6 C123 N5 121.5(10) . . ?
N6 C123 C127 118.8(11) . . ?
N5 C123 C127 119.7(10) . . ?
C123 N5 C124 123.7(10) . . ?
C123 N5 H5A 118.2 . . ?
C124 N5 H5A 118.2 . . ?
N5 C124 C125 108.4(9) . . ?
N5 C124 H12G 110.0 . . ?
C125 C124 H12G 110.0 . . ?
N5 C124 H12H 110.0 . . ?
C125 C124 H12H 110.0 . . ?
H12G C124 H12H 108.4 . . ?
C126 C125 C124 108.1(9) . . ?
C126 C125 H12I 110.1 . . ?
C124 C125 H12I 110.1 . . ?
C126 C125 H12J 110.1 . . ?
C124 C125 H12J 110.1 . . ?
H12I C125 H12J 108.4 . . ?
N6 C126 C125 111.6(9) . . ?
N6 C126 H12K 109.3 . . ?
C125 C126 H12K 109.3 . . ?
N6 C126 H12L 109.3 . . ?
C125 C126 H12L 109.3 . . ?
H12K C126 H12L 108.0 . . ?
C123 N6 C126 120.8(10) . . ?
C123 N6 H6A 119.6 . . ?
C126 N6 H6A 119.6 . . ?
C123 C127 C128 110.7(8) . . ?
C123 C127 H12M 109.5 . . ?
C128 C127 H12M 109.5 . . ?
C123 C127 H12N 109.5 . . ?
C128 C127 H12N 109.5 . . ?
H12M C127 H12N 108.1 . . ?
C129 C128 C127 108.7(8) . . ?
C129 C128 H12O 109.9 . . ?
C127 C128 H12O 109.9 . . ?
C129 C128 H12P 109.9 . . ?
C127 C128 H12P 109.9 . . ?
H12O C128 H12P 108.3 . . ?
N8 C129 N7 120.3(11) . . ?
N8 C129 C128 119.5(10) . . ?
N7 C129 C128 120.1(11) . . ?
C129 N7 C130 124.4(10) . . ?
C129 N7 H7 117.8 . . ?
C130 N7 H7 117.8 . . ?
N7 C130 C131 108.3(9) . . ?
N7 C130 H13A 110.0 . . ?
C131 C130 H13A 110.0 . . ?
N7 C130 H13B 110.0 . . ?
C131 C130 H13B 110.0 . . ?
H13A C130 H13B 108.4 . . ?
C132 C131 C130 110.3(9) . . ?
C132 C131 H13C 109.6 . . ?
C130 C131 H13C 109.6 . . ?
C132 C131 H13D 109.6 . . ?
C130 C131 H13D 109.6 . . ?
H13C C131 H13D 108.1 . . ?
N8 C132 C131 108.7(9) . . ?
N8 C132 H13E 110.0 . . ?
C131 C132 H13E 110.0 . . ?
N8 C132 H13F 110.0 . . ?
C131 C132 H13F 110.0 . . ?
H13E C132 H13F 108.3 . . ?
C129 N8 C132 123.1(10) . . ?
C129 N8 H8 118.4 . . ?
C132 N8 H8 118.4 . . ?
N10 C133 N9 123.1(11) . . ?
N10 C133 C137 119.3(11) . . ?
N9 C133 C137 117.3(11) . . ?
C133 N9 C134 122.8(10) . . ?
C133 N9 H9A 118.6 . . ?
C134 N9 H9A 118.6 . . ?
C135 C134 N9 108.2(11) . . ?
C135 C134 H13G 110.1 . . ?
N9 C134 H13G 110.1 . . ?
C135 C134 H13H 110.1 . . ?
N9 C134 H13H 110.1 . . ?
H13G C134 H13H 108.4 . . ?
C136 C135 C134 130.8(13) . . ?
C136 C135 H13I 104.6 . . ?
C134 C135 H13I 104.6 . . ?
C136 C135 H13J 104.6 . . ?
C134 C135 H13J 104.6 . . ?
H13I C135 H13J 105.7 . . ?
C135 C136 N10 107.4(11) . . ?
C135 C136 H13K 110.2 . . ?
N10 C136 H13K 110.2 . . ?
C135 C136 H13L 110.2 . . ?
N10 C136 H13L 110.2 . . ?
H13K C136 H13L 108.5 . . ?
C133 N10 C136 124.7(11) . . ?
C133 N10 H10C 117.6 . . ?
C136 N10 H10C 117.6 . . ?
C133 C137 C138 108.4(8) . . ?
C133 C137 H13M 110.0 . . ?
C138 C137 H13M 110.0 . . ?
C133 C137 H13N 110.0 . . ?
C138 C137 H13N 110.0 . . ?
H13M C137 H13N 108.4 . . ?
C139 C138 C137 111.9(9) . . ?
C139 C138 H13O 109.2 . . ?
C137 C138 H13O 109.2 . . ?
C139 C138 H13P 109.2 . . ?
C137 C138 H13P 109.2 . . ?
H13O C138 H13P 107.9 . . ?
N12 C139 N11 121.5(11) . . ?
N12 C139 C138 120.7(11) . . ?
N11 C139 C138 117.8(11) . . ?
C139 N11 C140 122.4(9) . . ?
C139 N11 H11 118.8 . . ?
C140 N11 H11 118.8 . . ?
C141 C140 N11 109.4(10) . . ?
C141 C140 H14A 109.8 . . ?
N11 C140 H14A 109.8 . . ?
C141 C140 H14B 109.8 . . ?
N11 C140 H14B 109.8 . . ?
H14A C140 H14B 108.2 . . ?
C142 C141 C140 128.0(12) . . ?
C142 C141 H14C 105.3 . . ?
C140 C141 H14C 105.3 . . ?
C142 C141 H14D 105.3 . . ?
C140 C141 H14D 105.3 . . ?
H14C C141 H14D 106.0 . . ?
C141 C142 N12 115.3(11) . . ?
C141 C142 H14E 108.5 . . ?
N12 C142 H14E 108.5 . . ?
C141 C142 H14F 108.5 . . ?
N12 C142 H14F 108.5 . . ?
H14E C142 H14F 107.5 . . ?
C139 N12 C142 122.9(10) . . ?
C139 N12 H12Q 118.6 . . ?
C142 N12 H12Q 118.6 . . ?
N13 C143 N14 117.7(12) . . ?
N13 C143 C147 124.3(12) . . ?
N14 C143 C147 113.6(12) . . ?
C143 N13 C144 124.6(10) . . ?
C143 N13 H13Q 117.7 . . ?
C144 N13 H13Q 117.7 . . ?
N13 C144 C145 108.2(9) . . ?
N13 C144 H14G 110.1 . . ?
C145 C144 H14G 110.1 . . ?
N13 C144 H14H 110.1 . . ?
C145 C144 H14H 110.1 . . ?
H14G C144 H14H 108.4 . . ?
C146 C145 C144 108.4(9) . . ?
C146 C145 H14I 110.0 . . ?
C144 C145 H14I 110.0 . . ?
C146 C145 H14J 110.0 . . ?
C144 C145 H14J 110.0 . . ?
H14I C145 H14J 108.4 . . ?
N14 C146 C145 107.7(10) . . ?
N14 C146 H14K 110.2 . . ?
C145 C146 H14K 110.2 . . ?
N14 C146 H14L 110.2 . . ?
C145 C146 H14L 110.2 . . ?
H14K C146 H14L 108.5 . . ?
C143 N14 C146 125.5(11) . . ?
C143 N14 H14 117.3 . . ?
C146 N14 H14 117.3 . . ?
C148 C147 C143 86.3(12) . . ?
C148 C147 H14M 114.3 . . ?
C143 C147 H14M 114.3 . . ?
C148 C147 H14N 114.3 . . ?
C143 C147 H14N 114.3 . . ?
H14M C147 H14N 111.4 . . ?
C147 C148 C149 85.6(12) . . ?
C147 C148 H14O 114.4 . . ?
C149 C148 H14O 114.4 . . ?
C147 C148 H14P 114.4 . . ?
C149 C148 H14P 114.4 . . ?
H14O C148 H14P 111.5 . . ?
N15 C149 N16 121.1(13) . . ?
N15 C149 C148 121.2(13) . . ?
N16 C149 C148 116.7(13) . . ?
C149 N15 C150 122.0(11) . . ?
C149 N15 H15 119.0 . . ?
C150 N15 H15 119.0 . . ?
N15 C150 C151 111.1(9) . . ?
N15 C150 H15A 109.4 . . ?
C151 C150 H15A 109.4 . . ?
N15 C150 H15B 109.4 . . ?
C151 C150 H15B 109.4 . . ?
H15A C150 H15B 108.0 . . ?
C152 C151 C150 107.1(9) . . ?
C152 C151 H15C 110.3 . . ?
C150 C151 H15C 110.3 . . ?
C152 C151 H15D 110.3 . . ?
C150 C151 H15D 110.3 . . ?
H15C C151 H15D 108.5 . . ?
N16 C152 C151 111.5(10) . . ?
N16 C152 H15E 109.3 . . ?
C151 C152 H15E 109.3 . . ?
N16 C152 H15F 109.3 . . ?
C151 C152 H15F 109.3 . . ?
H15E C152 H15F 108.0 . . ?
C149 N16 C152 122.1(12) . . ?
C149 N16 H16 118.9 . . ?
C152 N16 H16 118.9 . . ?

_refine_diff_density_max         1.173
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.084

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3753a_a
_database_code_depnum_ccdc_archive 'CCDC 1504490'
_audit_update_record             
;
2016-09-15 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H68 O8 S8, 2(C10 H20 N4), 2(H2 O)'
_chemical_formula_sum            'C92 H112 N8 O10 S8'
_chemical_formula_weight         1746.37

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           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   11.0804(5)
_cell_length_b                   22.8508(10)
_cell_length_c                   19.1244(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.7270(10)
_cell_angle_gamma                90
_cell_volume                     4660.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.252
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12703
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_av_R_equivalents  0.0882
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.420
_diffrn_reflns_theta_max         30.186
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             12703
_reflns_number_gt                5992
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1782P)²+8.0952P] 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         12703
_refine_ls_number_parameters     461
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2288
_refine_ls_R_factor_gt           0.1264
_refine_ls_wR_factor_ref         0.3383
_refine_ls_wR_factor_gt          0.2812
_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 0.42773(11) 0.58816(6) 0.95789(8) 0.0483(4) Uani 1 1 d . . . . .
C1 C 0.2235(4) 0.5576(2) 0.5826(3) 0.0419(13) Uani 1 1 d . . . . .
C2 C 0.3236(4) 0.5894(2) 0.6258(3) 0.0404(12) Uani 1 1 d . . . . .
C3 C 0.4398(4) 0.5601(2) 0.6499(3) 0.0393(12) Uani 1 1 d . . . . .
C4 C 0.4548(4) 0.5041(2) 0.6266(3) 0.0398(12) Uani 1 1 d . . . . .
H4 H 0.5344 0.4858 0.6430 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3565(4) 0.4735(2) 0.5797(3) 0.0365(11) Uani 1 1 d . . . . .
C6 C 0.2389(4) 0.5015(2) 0.5600(3) 0.0389(11) Uani 1 1 d . . . . .
H6 H 0.1686 0.4812 0.5304 0.047 Uiso 1 1 calc R U . . .
S2 S 0.30872(12) 0.66386(6) 0.64813(8) 0.0490(4) Uani 1 1 d . . . . .
C7 C 0.3153(10) 0.6963(3) 0.5634(4) 0.093(3) Uani 1 1 d . . . . .
H7A H 0.3921 0.6830 0.5511 0.112 Uiso 1 1 calc R U . . .
H7B H 0.2419 0.6833 0.5242 0.112 Uiso 1 1 calc R U . . .
C8 C 0.3156(9) 0.7615(3) 0.5683(4) 0.084(2) Uani 1 1 d . . . . .
C9 C 0.2220(8) 0.7956(4) 0.5244(4) 0.086(2) Uani 1 1 d . . . . .
H9 H 0.1517 0.7775 0.4919 0.103 Uiso 1 1 calc R U . . .
C10 C 0.2306(9) 0.8572(4) 0.5277(5) 0.089(2) Uani 1 1 d . . . . .
H10 H 0.1642 0.8803 0.4990 0.107 Uiso 1 1 calc R U . . .
C11 C 0.3341(10) 0.8840(3) 0.5721(5) 0.088(3) Uani 1 1 d . . . . .
C12 C 0.4259(10) 0.8503(3) 0.6171(5) 0.097(3) Uani 1 1 d . . . . .
H12 H 0.4961 0.8685 0.6496 0.116 Uiso 1 1 calc R U . . .
C13 C 0.4160(10) 0.7895(3) 0.6150(5) 0.102(3) Uani 1 1 d . . . . .
H13 H 0.4799 0.7668 0.6465 0.123 Uiso 1 1 calc R U . . .
C14 C 0.3475(11) 0.9499(4) 0.5696(6) 0.097(3) Uani 1 1 d . . . . .
O1 O 0.2551(8) 0.9785(3) 0.5326(4) 0.127(3) Uani 1 1 d . . . . .
O2 O 0.4561(9) 0.9708(3) 0.6048(5) 0.133(3) Uani 1 1 d . . . . .
C15 C 0.3703(4) 0.4123(2) 0.5522(3) 0.0405(12) Uani 1 1 d . . . . .
C16 C 0.2857(6) 0.3703(3) 0.5806(4) 0.0580(15) Uani 1 1 d . . . . .
H16A H 0.3110 0.3705 0.6338 0.087 Uiso 1 1 calc R U . . .
H16B H 0.2941 0.3306 0.5630 0.087 Uiso 1 1 calc R U . . .
H16C H 0.1983 0.3830 0.5630 0.087 Uiso 1 1 calc R U . . .
C17 C 0.3275(6) 0.4122(3) 0.4688(3) 0.0574(16) Uani 1 1 d . . . . .
H17A H 0.2405 0.4258 0.4524 0.086 Uiso 1 1 calc R U . . .
H17B H 0.3332 0.3724 0.4509 0.086 Uiso 1 1 calc R U . . .
H17C H 0.3815 0.4384 0.4500 0.086 Uiso 1 1 calc R U . . .
C18 C 0.5063(6) 0.3904(3) 0.5763(4) 0.073(2) Uani 1 1 d . . . . .
H18A H 0.5596 0.4160 0.5563 0.109 Uiso 1 1 calc R U . . .
H18B H 0.5103 0.3504 0.5586 0.109 Uiso 1 1 calc R U . . .
H18C H 0.5359 0.3908 0.6295 0.109 Uiso 1 1 calc R U . . .
S3 S 0.57985(11) 0.59496(6) 0.70048(8) 0.0438(4) Uani 1 1 d . . . . .
C19 C 0.5496(4) 0.6236(2) 0.7802(3) 0.0383(11) Uani 1 1 d . . . . .
C20 C 0.4967(4) 0.5927(2) 0.8281(3) 0.0370(11) Uani 1 1 d . . . . .
C21 C 0.4821(4) 0.6215(2) 0.8889(3) 0.0377(12) Uani 1 1 d . . . . .
C22 C 0.5275(4) 0.6782(2) 0.9044(3) 0.0406(12) Uani 1 1 d . . . . .
H22 H 0.5171 0.6972 0.9465 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5873(4) 0.7077(2) 0.8602(3) 0.0375(11) Uani 1 1 d . . . . .
C24 C 0.5962(4) 0.6801(2) 0.7985(3) 0.0378(11) Uani 1 1 d . . . . .
H24 H 0.6352 0.7000 0.7668 0.045 Uiso 1 1 calc R U . . .
S4 S 0.44602(14) 0.51894(6) 0.81128(10) 0.0615(5) Uani 1 1 d . . . . .
C25 C 0.5958(8) 0.4813(3) 0.8249(4) 0.078(2) Uani 1 1 d . . . . .
C26 C 0.5427(9) 0.4137(3) 0.8255(5) 0.0757(9) Uani 0.531(4) 1 d G . P A 1
C27 C 0.4220(8) 0.3941(3) 0.7920(5) 0.0757(9) Uani 0.531(4) 1 d G . P A 1
H27 H 0.3593 0.4212 0.7680 0.091 Uiso 0.531(4) 1 calc R U P A 1
C28 C 0.3932(7) 0.3350(4) 0.7937(5) 0.0757(9) Uani 0.531(4) 1 d G . P A 1
H28 H 0.3107 0.3217 0.7708 0.091 Uiso 0.531(4) 1 calc R U P A 1
C29 C 0.4850(9) 0.2955(3) 0.8288(5) 0.0757(9) Uani 0.531(4) 1 d G . P A 1
C30 C 0.6056(8) 0.3150(3) 0.8623(5) 0.0757(9) Uani 0.531(4) 1 d G . P A 1
H30 H 0.6683 0.2880 0.8863 0.091 Uiso 0.531(4) 1 calc R U P A 1
C31 C 0.6344(7) 0.3741(4) 0.8606(5) 0.0757(9) Uani 0.531(4) 1 d G . P A 1
H31 H 0.7169 0.3875 0.8835 0.091 Uiso 0.531(4) 1 calc R U P A 1
C32 C 0.4306(8) 0.2316(5) 0.8306(8) 0.0757(9) Uani 0.531(4) 1 d D . P A 1
O3 O 0.3128(7) 0.2279(4) 0.8177(5) 0.0757(9) Uani 0.531(4) 1 d D . P A 1
O4 O 0.5244(5) 0.2021(2) 0.8542(3) 0.0757(9) Uani 1 1 d D . . . .
C33 C 0.6419(10) 0.7696(4) 0.8794(5) 0.0965(14) Uani 1 1 d . . . . .
C34 C 0.6231(10) 0.8090(3) 0.8178(5) 0.0965(14) Uani 1 1 d . . . . .
H34A H 0.5420 0.8007 0.7831 0.145 Uiso 1 1 calc R U . . .
H34B H 0.6903 0.8032 0.7941 0.145 Uiso 1 1 calc R U . . .
H34C H 0.6244 0.8495 0.8347 0.145 Uiso 1 1 calc R U . . .
C35 C 0.6367(10) 0.7912(4) 0.9500(5) 0.0965(14) Uani 1 1 d . . . . .
H35A H 0.7013 0.8211 0.9668 0.145 Uiso 1 1 calc R U . . .
H35B H 0.6514 0.7587 0.9847 0.145 Uiso 1 1 calc R U . . .
H35C H 0.5539 0.8082 0.9459 0.145 Uiso 1 1 calc R U . . .
C36 C 0.7951(9) 0.7614(4) 0.8917(5) 0.0965(14) Uani 1 1 d . . . . .
H36A H 0.8348 0.8000 0.8943 0.145 Uiso 1 1 calc R U . . .
H36B H 0.8101 0.7394 0.8509 0.145 Uiso 1 1 calc R U . . .
H36C H 0.8308 0.7401 0.9370 0.145 Uiso 1 1 calc R U . . .
C37 C 0.1157(9) 0.1234(4) 0.8639(4) 0.086(2) Uani 1 1 d . . . . .
N1 N 0.0320(8) 0.0925(3) 0.8823(4) 0.096(2) Uani 1 1 d . . . . .
H1 H 0.0372 0.0541 0.8814 0.115 Uiso 1 1 calc R U . . .
C38 C -0.0702(12) 0.1191(5) 0.9043(8) 0.131(2) Uani 1 1 d . . . . .
H38A H -0.1474 0.1183 0.8634 0.158 Uiso 1 1 calc R U . . .
H38B H -0.0864 0.0969 0.9453 0.158 Uiso 1 1 calc R U . . .
C39 C -0.0382(11) 0.1768(5) 0.9253(8) 0.131(2) Uani 1 1 d . . . . .
H39A H 0.0254 0.1756 0.9730 0.158 Uiso 1 1 calc R U . . .
H39B H -0.1136 0.1960 0.9330 0.158 Uiso 1 1 calc R U . . .
C40 C 0.0104(12) 0.2143(5) 0.8773(8) 0.131(2) Uani 1 1 d . . . . .
H40A H -0.0564 0.2235 0.8326 0.158 Uiso 1 1 calc R U . . .
H40B H 0.0427 0.2515 0.9020 0.158 Uiso 1 1 calc R U . . .
N2 N 0.1113(8) 0.1816(3) 0.8597(4) 0.101(2) Uani 1 1 d . . . . .
H2 H 0.1703 0.2005 0.8460 0.122 Uiso 1 1 calc R U . . .
C41 C 0.2195(10) 0.0925(4) 0.8452(5) 0.104(3) Uani 1 1 d . . . . .
H41A H 0.2329 0.1095 0.8003 0.125 Uiso 1 1 calc R U . . .
H41B H 0.1970 0.0507 0.8357 0.125 Uiso 1 1 calc R U . . .
C42 C 0.3422(9) 0.0972(4) 0.9075(6) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.3718 0.1382 0.9127 0.112 Uiso 1 1 calc R U . . .
H42B H 0.3269 0.0846 0.9539 0.112 Uiso 1 1 calc R U . . .
C43 C 0.4369(9) 0.0597(4) 0.8903(6) 0.099(3) Uani 1 1 d . . . . .
N3 N 0.4342(10) 0.0029(4) 0.9031(6) 0.137(4) Uani 1 1 d . . . . .
H3 H 0.3769 -0.0106 0.9230 0.165 Uiso 1 1 calc R U . . .
C44 C 0.5229(13) -0.0385(4) 0.8854(8) 0.142(5) Uani 1 1 d . . . . .
H44A H 0.4846 -0.0779 0.8763 0.170 Uiso 1 1 calc R U . . .
H44B H 0.5997 -0.0413 0.9264 0.170 Uiso 1 1 calc R U . . .
C45 C 0.5557(12) -0.0155(5) 0.8165(7) 0.128(4) Uani 1 1 d . . . . .
H45A H 0.6179 -0.0414 0.8034 0.153 Uiso 1 1 calc R U . . .
H45B H 0.4797 -0.0137 0.7750 0.153 Uiso 1 1 calc R U . . .
C46 C 0.6103(11) 0.0456(5) 0.8360(7) 0.118(4) Uani 1 1 d . . . . .
H46A H 0.6870 0.0432 0.8770 0.142 Uiso 1 1 calc R U . . .
H46B H 0.6328 0.0631 0.7939 0.142 Uiso 1 1 calc R U . . .
N4 N 0.5175(8) 0.0810(3) 0.8559(5) 0.104(2) Uani 1 1 d . . . . .
H4A H 0.5137 0.1185 0.8450 0.125 Uiso 1 1 calc R U . . .
O5 O 0.6715(7) 0.9361(3) 0.5614(4) 0.129(2) Uani 1 1 d . . . . .
C26A C 0.6024(11) 0.4182(3) 0.8228(6) 0.0757(9) Uani 0.469(4) 1 d G . P A 2
C27A C 0.6749(10) 0.3865(4) 0.7871(6) 0.0757(9) Uani 0.469(4) 1 d G . P A 2
H27A H 0.7251 0.4064 0.7616 0.091 Uiso 0.469(4) 1 calc R U P A 2
C28A C 0.6738(9) 0.3257(4) 0.7888(6) 0.0757(9) Uani 0.469(4) 1 d G . P A 2
H28A H 0.7233 0.3040 0.7644 0.091 Uiso 0.469(4) 1 calc R U P A 2
C29A C 0.6002(10) 0.2966(3) 0.8261(6) 0.0757(9) Uani 0.469(4) 1 d G . P A 2
C30A C 0.5277(10) 0.3283(4) 0.8618(6) 0.0757(9) Uani 0.469(4) 1 d G . P A 2
H30A H 0.4775 0.3084 0.8873 0.091 Uiso 0.469(4) 1 calc R U P A 2
C31A C 0.5288(10) 0.3891(4) 0.8601(6) 0.0757(9) Uani 0.469(4) 1 d G . P A 2
H31A H 0.4793 0.4108 0.8845 0.091 Uiso 0.469(4) 1 calc R U P A 2
C32A C 0.5936(17) 0.2288(7) 0.8280(9) 0.0757(9) Uani 0.469(4) 1 d . . P A 2
O3A O 0.6744(11) 0.2001(5) 0.8036(6) 0.0757(9) Uani 0.469(4) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C21 1.765(5) . ?
S1 C1 1.765(5) 2_556 ?
C1 C6 1.378(7) . ?
C1 C2 1.395(7) . ?
C1 S1 1.787(5) 2_556 ?
C2 C3 1.413(6) . ?
C2 S2 1.772(5) . ?
C3 C4 1.379(7) . ?
C3 S3 1.765(5) . ?
C4 C5 1.396(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(6) . ?
C5 C15 1.518(7) . ?
C6 H6 0.9500 . ?
S2 C7 1.801(8) . ?
C7 C8 1.494(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.380(12) . ?
C8 C9 1.384(11) . ?
C9 C10 1.411(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.372(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(12) . ?
C11 C14 1.516(12) . ?
C12 C13 1.392(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O1 1.258(11) . ?
C14 O2 1.301(12) . ?
C15 C17 1.536(8) . ?
C15 C18 1.535(7) . ?
C15 C16 1.539(8) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S3 C19 1.765(5) . ?
C19 C24 1.400(7) . ?
C19 C20 1.405(7) . ?
C20 C21 1.382(7) . ?
C20 S4 1.778(5) . ?
C21 C22 1.392(7) . ?
C22 C23 1.381(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(7) . ?
C23 C33 1.544(9) . ?
C24 H24 0.9500 . ?
S4 C25 1.824(8) . ?
C25 C26A 1.444(9) . ?
C25 C26 1.655(9) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 C32 1.583(13) . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 O4 1.218(7) . ?
C32 O3 1.263(7) . ?
O4 C32A 1.191(17) . ?
C33 C34 1.450(12) . ?
C33 C35 1.453(11) . ?
C33 C36 1.660(14) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N1 1.287(11) . ?
C37 N2 1.333(11) . ?
C37 C41 1.473(13) . ?
N1 C38 1.445(13) . ?
N1 H1 0.8800 . ?
C38 C39 1.396(14) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.463(17) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 N2 1.459(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N2 H2 0.8800 . ?
C41 C42 1.550(14) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.458(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 N3 1.323(11) . ?
C43 N4 1.336(11) . ?
N3 C44 1.469(13) . ?
N3 H3 0.8800 . ?
C44 C45 1.551(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.527(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 N4 1.439(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
N4 H4A 0.8800 . ?
C26A C27A 1.3900 . ?
C26A C31A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A C32A 1.552(17) . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A O3A 1.30(2) . ?

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
C21 S1 C1 108.4(2) . 2_556 ?
C6 C1 C2 121.7(4) . . ?
C6 C1 S1 114.2(3) . 2_556 ?
C2 C1 S1 123.6(4) . 2_556 ?
C1 C2 C3 117.0(4) . . ?
C1 C2 S2 122.2(4) . . ?
C3 C2 S2 120.8(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 S3 115.3(3) . . ?
C2 C3 S3 123.3(4) . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C6 116.7(4) . . ?
C4 C5 C15 123.3(4) . . ?
C6 C5 C15 119.9(4) . . ?
C1 C6 C5 121.5(4) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C2 S2 C7 98.6(3) . . ?
C8 C7 S2 110.8(6) . . ?
C8 C7 H7A 109.5 . . ?
S2 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
S2 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C13 C8 C9 118.1(8) . . ?
C13 C8 C7 119.4(8) . . ?
C9 C8 C7 122.4(8) . . ?
C8 C9 C10 120.3(8) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.5(8) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.4(8) . . ?
C10 C11 C14 119.7(9) . . ?
C12 C11 C14 120.9(10) . . ?
C11 C12 C13 120.0(9) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.6(8) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
O1 C14 O2 126.7(9) . . ?
O1 C14 C11 117.6(11) . . ?
O2 C14 C11 115.7(8) . . ?
C5 C15 C17 109.2(5) . . ?
C5 C15 C18 112.3(4) . . ?
C17 C15 C18 108.3(5) . . ?
C5 C15 C16 108.9(4) . . ?
C17 C15 C16 108.6(5) . . ?
C18 C15 C16 109.4(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 S3 C3 107.0(2) . . ?
C24 C19 C20 119.5(5) . . ?
C24 C19 S3 114.3(4) . . ?
C20 C19 S3 125.8(4) . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 S4 120.1(4) . . ?
C19 C20 S4 121.7(4) . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 S1 124.3(4) . . ?
C22 C21 S1 114.8(4) . . ?
C23 C22 C21 122.0(5) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 117.6(5) . . ?
C24 C23 C33 120.8(5) . . ?
C22 C23 C33 121.6(5) . . ?
C23 C24 C19 122.2(5) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
C20 S4 C25 101.0(3) . . ?
C27 C26 C31 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C32 112.2(6) . . ?
C30 C29 C32 127.6(6) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
O4 C32 O3 140.1(11) . . ?
O4 C32 C29 103.1(8) . . ?
O3 C32 C29 115.9(9) . . ?
C34 C33 C35 120.7(8) . . ?
C34 C33 C23 114.5(7) . . ?
C35 C33 C23 114.8(7) . . ?
C34 C33 C36 95.8(7) . . ?
C35 C33 C36 101.7(7) . . ?
C23 C33 C36 104.5(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 N2 123.1(10) . . ?
N1 C37 C41 118.1(8) . . ?
N2 C37 C41 118.8(8) . . ?
C37 N1 C38 122.0(9) . . ?
C37 N1 H1 119.0 . . ?
C38 N1 H1 119.0 . . ?
C39 C38 N1 108.8(10) . . ?
C39 C38 H38A 109.9 . . ?
N1 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
N1 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C38 C39 C40 118.8(12) . . ?
C38 C39 H39A 107.6 . . ?
C40 C39 H39A 107.6 . . ?
C38 C39 H39B 107.6 . . ?
C40 C39 H39B 107.6 . . ?
H39A C39 H39B 107.1 . . ?
N2 C40 C39 106.3(9) . . ?
N2 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
N2 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C37 N2 C40 121.0(9) . . ?
C37 N2 H2 119.5 . . ?
C40 N2 H2 119.5 . . ?
C37 C41 C42 111.1(8) . . ?
C37 C41 H41A 109.4 . . ?
C42 C41 H41A 109.4 . . ?
C37 C41 H41B 109.4 . . ?
C42 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C43 C42 C41 108.7(8) . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
N3 C43 N4 120.0(9) . . ?
N3 C43 C42 118.7(8) . . ?
N4 C43 C42 121.0(8) . . ?
C43 N3 C44 122.7(9) . . ?
C43 N3 H3 118.7 . . ?
C44 N3 H3 118.7 . . ?
N3 C44 C45 107.6(10) . . ?
N3 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
N3 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C46 C45 C44 105.7(9) . . ?
C46 C45 H45A 110.6 . . ?
C44 C45 H45A 110.6 . . ?
C46 C45 H45B 110.6 . . ?
C44 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
N4 C46 C45 108.4(8) . . ?
N4 C46 H46A 110.0 . . ?
C45 C46 H46A 110.0 . . ?
N4 C46 H46B 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
C43 N4 C46 123.1(8) . . ?
C43 N4 H4A 118.5 . . ?
C46 N4 H4A 118.5 . . ?
C27A C26A C31A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A C32A 121.8(9) . . ?
C30A C29A C32A 118.1(9) . . ?
C31A C30A C29A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C31A C26A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C26A C31A H31A 120.0 . . ?
O4 C32A O3A 118.7(14) . . ?
O4 C32A C29A 124.1(15) . . ?
O3A C32A C29A 117.1(13) . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.114

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_e3770a_b
_database_code_depnum_ccdc_archive 'CCDC 1505426'
_audit_update_record             
;
2016-09-20 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         2(C56H70O8S8),2(C10H20N4),CH4O,H2O
_chemical_formula_sum            'C133 H186 N8 O18 S16'
_chemical_formula_weight         2699.86

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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   33.2961(10)
_cell_length_b                   11.7323(3)
_cell_length_c                   20.7114(5)
_cell_angle_alpha                90
_cell_angle_beta                 114.1140(10)
_cell_angle_gamma                90
_cell_volume                     7384.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    79000
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25.

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             2884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.295
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79125
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.333
_diffrn_reflns_theta_max         30.144
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             20081
_reflns_number_gt                14646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_max     0.876
_reflns_Friedel_fraction_full    0.946

_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.
There is no symetry
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1284P)²+3.8076P] 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_abs_structure_details 
;
 Flack x determined using 5702 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.146(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         20081
_refine_ls_number_parameters     819
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.2051
_refine_ls_wR_factor_gt          0.1821
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.082

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 0.62892(4) 0.39833(11) 0.60184(6) 0.0316(3) Uani 1 1 d . . . . .
C1 C 0.59116(14) 0.4603(4) 0.6319(2) 0.0270(9) Uani 1 1 d . . . . .
C2 C 0.55801(15) 0.3982(4) 0.6420(2) 0.0266(9) Uani 1 1 d . . . . .
C3 C 0.53088(14) 0.4594(4) 0.6665(2) 0.0271(9) Uani 1 1 d . . . . .
C4 C 0.53864(16) 0.5735(4) 0.6845(2) 0.0278(10) Uani 1 1 d . . . . .
H4 H 0.5200 0.6122 0.7020 0.033 Uiso 1 1 calc R U . . .
C5 C 0.57277(17) 0.6332(4) 0.6778(3) 0.0317(10) Uani 1 1 d . . . . .
C6 C 0.59861(17) 0.5748(4) 0.6511(3) 0.0322(10) Uani 1 1 d . . . . .
H6 H 0.6221 0.6136 0.6456 0.039 Uiso 1 1 calc R U . . .
S2 S 0.55108(4) 0.25058(10) 0.62257(7) 0.0330(3) Uani 1 1 d . . . . .
C7 C 0.5627(3) 0.1862(7) 0.7084(5) 0.078(2) Uani 1 1 d . . . . .
H7A H 0.5380 0.2045 0.7216 0.094 Uiso 1 1 calc R U . . .
H7B H 0.5631 0.1024 0.7031 0.094 Uiso 1 1 calc R U . . .
C8 C 0.60371(19) 0.2201(6) 0.7670(3) 0.0473(14) Uani 1 1 d . . . . .
H8A H 0.6012 0.3021 0.7759 0.057 Uiso 1 1 calc R U . . .
H8B H 0.6054 0.1784 0.8096 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6454(3) 0.2042(7) 0.7617(6) 0.083(3) Uani 1 1 d . . . . .
H9A H 0.6408 0.2181 0.7120 0.099 Uiso 1 1 calc R U . . .
H9B H 0.6542 0.1234 0.7724 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6833(2) 0.2779(6) 0.8088(4) 0.0576(17) Uani 1 1 d . . . . .
O1 O 0.67741(19) 0.3584(6) 0.8405(3) 0.0837(19) Uani 1 1 d . . . . .
O2 O 0.71827(16) 0.2554(5) 0.8009(3) 0.0673(13) Uani 1 1 d . . . . .
C11 C 0.5805(2) 0.7608(5) 0.6950(3) 0.0467(14) Uani 1 1 d . . . . .
C12 C 0.5461(3) 0.8102(6) 0.7190(4) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.5521 0.8913 0.7300 0.098 Uiso 1 1 calc R U . . .
H12B H 0.5476 0.7696 0.7613 0.098 Uiso 1 1 calc R U . . .
H12C H 0.5166 0.8012 0.6811 0.098 Uiso 1 1 calc R U . . .
C13 C 0.5796(4) 0.8248(7) 0.6334(6) 0.105(4) Uani 1 1 d . . . . .
H13A H 0.5985 0.7868 0.6141 0.157 Uiso 1 1 calc R U . . .
H13B H 0.5903 0.9024 0.6479 0.157 Uiso 1 1 calc R U . . .
H13C H 0.5494 0.8278 0.5972 0.157 Uiso 1 1 calc R U . . .
C14 C 0.6261(3) 0.7735(8) 0.7558(6) 0.104(4) Uani 1 1 d . . . . .
H14A H 0.6487 0.7515 0.7395 0.156 Uiso 1 1 calc R U . . .
H14B H 0.6280 0.7241 0.7952 0.156 Uiso 1 1 calc R U . . .
H14C H 0.6305 0.8530 0.7718 0.156 Uiso 1 1 calc R U . . .
S3 S 0.48854(4) 0.39582(11) 0.68503(6) 0.0305(3) Uani 1 1 d . . . . .
C15 C 0.45168(15) 0.3348(4) 0.6039(3) 0.0274(9) Uani 1 1 d . . . . .
C16 C 0.43182(14) 0.3940(4) 0.5406(2) 0.0255(9) Uani 1 1 d . . . . .
C17 C 0.40241(14) 0.3344(4) 0.4811(2) 0.0259(9) Uani 1 1 d . . . . .
C18 C 0.39278(15) 0.2205(4) 0.4872(3) 0.0298(10) Uani 1 1 d . . . . .
H18 H 0.3733 0.1811 0.4462 0.036 Uiso 1 1 calc R U . . .
C19 C 0.41062(16) 0.1629(4) 0.5508(3) 0.0293(10) Uani 1 1 d . . . . .
C20 C 0.44070(16) 0.2209(4) 0.6088(3) 0.0292(10) Uani 1 1 d . . . . .
H20 H 0.4541 0.1825 0.6528 0.035 Uiso 1 1 calc R U . . .
S4 S 0.44334(4) 0.53978(10) 0.53319(7) 0.0343(3) Uani 1 1 d . . . . .
C21 C 0.4169(2) 0.6064(6) 0.5847(3) 0.0484(14) Uani 1 1 d . . . . .
H21A H 0.4248 0.5639 0.6296 0.058 Uiso 1 1 calc R U . . .
H21B H 0.4281 0.6852 0.5968 0.058 Uiso 1 1 calc R U . . .
C22 C 0.3652(3) 0.6100(8) 0.5444(4) 0.068(2) Uani 1 1 d . . . . .
H22A H 0.3539 0.5310 0.5343 0.081 Uiso 1 1 calc R U . . .
H22B H 0.3526 0.6457 0.5753 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3509(2) 0.6726(7) 0.4789(4) 0.066(2) Uani 1 1 d . . . . .
H23A H 0.3626 0.6325 0.4482 0.080 Uiso 1 1 calc R U . . .
H23B H 0.3654 0.7481 0.4899 0.080 Uiso 1 1 calc R U . . .
C24 C 0.3030(2) 0.6927(8) 0.4360(5) 0.075(2) Uani 1 1 d . . . . .
O3 O 0.27557(18) 0.6857(8) 0.4656(3) 0.092(2) Uani 1 1 d . . . . .
H3 H 0.2889 0.6634 0.5076 0.138 Uiso 1 1 calc R U . . .
O4 O 0.2926(2) 0.7204(7) 0.3750(4) 0.094(2) Uani 1 1 d . . . . .
C25 C 0.40057(19) 0.0363(5) 0.5546(3) 0.0379(12) Uani 1 1 d . . . . .
C26 C 0.4111(5) -0.0021(7) 0.6299(5) 0.111(5) Uani 1 1 d . . . . .
H26A H 0.4035 -0.0829 0.6298 0.166 Uiso 1 1 calc R U . . .
H26B H 0.3940 0.0433 0.6494 0.166 Uiso 1 1 calc R U . . .
H26C H 0.4426 0.0084 0.6590 0.166 Uiso 1 1 calc R U . . .
C27 C 0.4281(4) -0.0308(7) 0.5263(7) 0.107(4) Uani 1 1 d . . . . .
H27A H 0.4592 -0.0101 0.5522 0.160 Uiso 1 1 calc R U . . .
H27B H 0.4189 -0.0139 0.4760 0.160 Uiso 1 1 calc R U . . .
H27C H 0.4244 -0.1124 0.5324 0.160 Uiso 1 1 calc R U . . .
C28 C 0.3531(3) 0.0106(8) 0.5103(7) 0.123(5) Uani 1 1 d . . . . .
H28A H 0.3505 -0.0305 0.4676 0.184 Uiso 1 1 calc R U . . .
H28B H 0.3365 0.0821 0.4969 0.184 Uiso 1 1 calc R U . . .
H28C H 0.3413 -0.0366 0.5375 0.184 Uiso 1 1 calc R U . . .
S5 S -0.00203(4) 0.60084(11) 0.18991(6) 0.0337(3) Uani 1 1 d . . . . .
C29 C 0.03869(15) 0.5364(4) 0.1681(2) 0.0297(10) Uani 1 1 d . . . . .
C30 C 0.06387(15) 0.5957(4) 0.1393(2) 0.0282(9) Uani 1 1 d . . . . .
C31 C 0.09645(15) 0.5341(4) 0.1274(2) 0.0291(10) Uani 1 1 d . . . . .
C32 C 0.10536(16) 0.4212(4) 0.1496(3) 0.0321(10) Uani 1 1 d . . . . .
H32 H 0.1285 0.3826 0.1432 0.039 Uiso 1 1 calc R U . . .
C33 C 0.08151(18) 0.3636(4) 0.1807(3) 0.0343(11) Uani 1 1 d . . . . .
C34 C 0.04777(17) 0.4219(4) 0.1882(3) 0.0319(10) Uani 1 1 d . . . . .
H34 H 0.0301 0.3834 0.2075 0.038 Uiso 1 1 calc R U . . .
S6 S 0.05513(4) 0.74270(11) 0.11916(7) 0.0350(3) Uani 1 1 d . . . . .
C35 C 0.10360(17) 0.7998(4) 0.1910(3) 0.0343(11) Uani 1 1 d . . . . .
H35A H 0.1296 0.7534 0.1962 0.041 Uiso 1 1 calc R U . . .
H35B H 0.1088 0.8787 0.1793 0.041 Uiso 1 1 calc R U . . .
C36 C 0.09846(18) 0.7998(5) 0.2599(3) 0.0414(13) Uani 1 1 d . . . . .
H36A H 0.0924 0.7211 0.2705 0.050 Uiso 1 1 calc R U . . .
H36B H 0.0727 0.8474 0.2546 0.050 Uiso 1 1 calc R U . . .
C37 C 0.13889(19) 0.8447(5) 0.3222(3) 0.0485(14) Uani 1 1 d . . . . .
H37A H 0.1480 0.9171 0.3078 0.058 Uiso 1 1 calc R U . . .
H37B H 0.1302 0.8622 0.3615 0.058 Uiso 1 1 calc R U . . .
C38 C 0.17785(18) 0.7668(6) 0.3497(3) 0.0460(13) Uani 1 1 d . . . . .
O5 O 0.21145(16) 0.8103(5) 0.4009(3) 0.0728(15) Uani 1 1 d . . . . .
O6 O 0.17536(15) 0.6687(4) 0.3290(3) 0.0586(12) Uani 1 1 d . . . . .
C39 C 0.0916(2) 0.2378(4) 0.2031(3) 0.0421(13) Uani 1 1 d . . . . .
C40 C 0.1379(3) 0.2366(8) 0.2647(5) 0.087(3) Uani 1 1 d . . . . .
H40A H 0.1464 0.1578 0.2798 0.130 Uiso 1 1 calc R U . . .
H40B H 0.1373 0.2807 0.3045 0.130 Uiso 1 1 calc R U . . .
H40C H 0.1592 0.2705 0.2488 0.130 Uiso 1 1 calc R U . . .
C41 C 0.0607(3) 0.1891(6) 0.2314(5) 0.083(3) Uani 1 1 d . . . . .
H41A H 0.0309 0.1872 0.1937 0.124 Uiso 1 1 calc R U . . .
H41B H 0.0610 0.2365 0.2705 0.124 Uiso 1 1 calc R U . . .
H41C H 0.0700 0.1115 0.2485 0.124 Uiso 1 1 calc R U . . .
C42 C 0.0925(6) 0.1722(7) 0.1424(7) 0.153(7) Uani 1 1 d . . . . .
H42A H 0.0911 0.0905 0.1511 0.229 Uiso 1 1 calc R U . . .
H42B H 0.1198 0.1889 0.1370 0.229 Uiso 1 1 calc R U . . .
H42C H 0.0673 0.1939 0.0991 0.229 Uiso 1 1 calc R U . . .
S7 S 0.13092(4) 0.59426(11) 0.08978(6) 0.0320(3) Uani 1 1 d . . . . .
C43 C 0.09557(15) 0.6595(4) 0.0089(3) 0.0290(10) Uani 1 1 d . . . . .
C44 C 0.06400(15) 0.6001(4) -0.0482(2) 0.0290(9) Uani 1 1 d . . . . .
C45 C 0.04109(15) 0.6619(4) -0.1097(2) 0.0277(9) Uani 1 1 d . . . . .
C46 C 0.05018(17) 0.7765(4) -0.1155(3) 0.0321(10) Uani 1 1 d . . . . .
H46 H 0.0344 0.8156 -0.1587 0.039 Uiso 1 1 calc R U . . .
C47 C 0.08183(17) 0.8344(4) -0.0594(3) 0.0315(10) Uani 1 1 d . . . . .
C48 C 0.10378(16) 0.7742(4) 0.0024(3) 0.0300(10) Uani 1 1 d . . . . .
H48 H 0.1253 0.8124 0.0418 0.036 Uiso 1 1 calc R U . . .
S8 S 0.05266(5) 0.45500(11) -0.04018(8) 0.0440(4) Uani 1 1 d . . . . .
C49 C 0.0772(3) 0.3915(6) -0.0960(4) 0.070(2) Uani 1 1 d . . . . .
H49A H 0.0663 0.3125 -0.1078 0.084 Uiso 1 1 calc R U . . .
H49B H 0.0676 0.4351 -0.1407 0.084 Uiso 1 1 calc R U . . .
C50 C 0.1272(3) 0.3898(7) -0.0610(3) 0.066(2) Uani 1 1 d . . . . .
H50A H 0.1384 0.4687 -0.0497 0.080 Uiso 1 1 calc R U . . .
H50B H 0.1387 0.3571 -0.0941 0.080 Uiso 1 1 calc R U . . .
C51 C 0.1434(2) 0.3188(6) 0.0069(4) 0.0620(19) Uani 1 1 d . . . . .
H51A H 0.1301 0.3496 0.0382 0.074 Uiso 1 1 calc R U . . .
H51B H 0.1327 0.2396 -0.0055 0.074 Uiso 1 1 calc R U . . .
C52 C 0.1921(2) 0.3161(6) 0.0469(4) 0.0535(16) Uani 1 1 d . . . . .
O7 O 0.2186(2) 0.3438(7) 0.0241(3) 0.0882(19) Uani 1 1 d . . . . .
O8 O 0.20342(16) 0.2827(5) 0.1127(3) 0.0671(14) Uani 1 1 d . . . . .
H8D H 0.1903 0.2217 0.1131 0.101 Uiso 1 1 calc R U . . .
C53 C 0.08960(19) 0.9621(4) -0.0631(3) 0.0361(11) Uani 1 1 d . . . . .
C54 C 0.0687(5) 1.0070(7) -0.1384(4) 0.112(5) Uani 1 1 d . . . . .
H54A H 0.0717 1.0902 -0.1379 0.168 Uiso 1 1 calc R U . . .
H54B H 0.0375 0.9865 -0.1597 0.168 Uiso 1 1 calc R U . . .
H54C H 0.0836 0.9735 -0.1661 0.168 Uiso 1 1 calc R U . . .
C55 C 0.0664(4) 1.0221(6) -0.0234(6) 0.094(3) Uani 1 1 d . . . . .
H55A H 0.0751 0.9871 0.0233 0.140 Uiso 1 1 calc R U . . .
H55B H 0.0345 1.0152 -0.0500 0.140 Uiso 1 1 calc R U . . .
H55C H 0.0747 1.1028 -0.0178 0.140 Uiso 1 1 calc R U . . .
C56 C 0.1380(3) 0.9859(7) -0.0290(8) 0.120(5) Uani 1 1 d . . . . .
H56A H 0.1441 1.0581 -0.0471 0.180 Uiso 1 1 calc R U . . .
H56B H 0.1539 0.9241 -0.0401 0.180 Uiso 1 1 calc R U . . .
H56C H 0.1475 0.9912 0.0224 0.180 Uiso 1 1 calc R U . . .
C57 C 0.73526(19) 0.6081(6) 0.8338(4) 0.0503(15) Uani 1 1 d . . . . .
N1 N 0.75307(18) 0.7107(5) 0.8461(3) 0.0533(13) Uani 1 1 d . . . . .
H1 H 0.7575 0.7459 0.8121 0.064 Uiso 1 1 calc R U . . .
C58 C 0.7656(2) 0.7676(7) 0.9141(4) 0.0623(19) Uani 1 1 d . . . . .
H58A H 0.7413 0.8173 0.9132 0.075 Uiso 1 1 calc R U . . .
H58B H 0.7919 0.8156 0.9241 0.075 Uiso 1 1 calc R U . . .
C59 C 0.7755(2) 0.6774(7) 0.9713(4) 0.0638(19) Uani 1 1 d . . . . .
H59A H 0.8026 0.6356 0.9772 0.077 Uiso 1 1 calc R U . . .
H59B H 0.7804 0.7143 1.0169 0.077 Uiso 1 1 calc R U . . .
C60 C 0.7381(3) 0.5965(8) 0.9514(4) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.7461 0.5327 0.9856 0.081 Uiso 1 1 calc R U . . .
H60B H 0.7123 0.6359 0.9533 0.081 Uiso 1 1 calc R U . . .
N2 N 0.72665(18) 0.5520(5) 0.8807(3) 0.0548(14) Uani 1 1 d . . . . .
H2 H 0.7135 0.4853 0.8693 0.066 Uiso 1 1 calc R U . . .
C61 C 0.7263(2) 0.5520(6) 0.7642(3) 0.0498(14) Uani 1 1 d . . . . .
H61A H 0.7117 0.6070 0.7253 0.060 Uiso 1 1 calc R U . . .
H61B H 0.7062 0.4866 0.7574 0.060 Uiso 1 1 calc R U . . .
C62 C 0.76926(19) 0.5102(5) 0.7611(3) 0.0440(13) Uani 1 1 d . . . . .
H62A H 0.7870 0.5771 0.7597 0.053 Uiso 1 1 calc R U . . .
H62B H 0.7864 0.4671 0.8049 0.053 Uiso 1 1 calc R U . . .
C63 C 0.76199(17) 0.4362(5) 0.6989(3) 0.0413(12) Uani 1 1 d . . . . .
N3 N 0.74307(16) 0.3375(4) 0.6948(3) 0.0457(11) Uani 1 1 d . . . . .
H3A H 0.7358 0.3168 0.7295 0.055 Uiso 1 1 calc R U . . .
C64 C 0.7336(2) 0.2610(6) 0.6360(4) 0.0545(16) Uani 1 1 d . . . . .
H64A H 0.7065 0.2172 0.6278 0.065 Uiso 1 1 calc R U . . .
H64B H 0.7581 0.2063 0.6468 0.065 Uiso 1 1 calc R U . . .
C65 C 0.7276(2) 0.3269(7) 0.5715(4) 0.0584(18) Uani 1 1 d . . . . .
H65A H 0.7004 0.3733 0.5567 0.070 Uiso 1 1 calc R U . . .
H65B H 0.7244 0.2740 0.5325 0.070 Uiso 1 1 calc R U . . .
C66 C 0.7662(2) 0.4030(7) 0.5863(4) 0.0576(17) Uani 1 1 d . . . . .
H66A H 0.7925 0.3566 0.5935 0.069 Uiso 1 1 calc R U . . .
H66B H 0.7604 0.4541 0.5454 0.069 Uiso 1 1 calc R U . . .
N4 N 0.77420(16) 0.4711(5) 0.6501(3) 0.0480(12) Uani 1 1 d . . . . .
H4A H 0.7876 0.5373 0.6553 0.058 Uiso 1 1 calc R U . . .
O9 O 0.2715(4) 0.5565(9) 0.5834(6) 0.069(3) Uani 0.5 1 d . . P . .
C67 C 0.2410(6) 0.9493(14) 0.2644(9) 0.076(5) Uani 0.5 1 d . . P . .
H67A H 0.2550 0.9713 0.2329 0.114 Uiso 0.5 1 calc R U P . .
H67B H 0.2600 0.9709 0.3131 0.114 Uiso 0.5 1 calc R U P . .
H67C H 0.2126 0.9883 0.2498 0.114 Uiso 0.5 1 calc R U P . .
O10 O 0.2341(3) 0.8275(6) 0.2607(4) 0.0439(19) Uani 0.5 1 d . . P . .
H10 H 0.2559 0.7954 0.2920 0.066 Uiso 0.5 1 calc R U P . .


_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 C17 1.771(5) 2_656 ?
S1 C1 1.771(5) . ?
C1 C6 1.393(7) . ?
C1 C2 1.408(7) . ?
C2 C3 1.401(7) . ?
C2 S2 1.771(5) . ?
C3 C4 1.385(7) . ?
C3 S3 1.770(5) . ?
C4 C5 1.389(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(7) . ?
C5 C11 1.536(7) . ?
C6 H6 0.9500 . ?
S2 C7 1.822(9) . ?
C7 C8 1.464(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.450(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O1 1.211(9) . ?
C10 O2 1.266(8) . ?
C11 C13 1.469(10) . ?
C11 C14 1.532(11) . ?
C11 C12 1.538(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9802 . ?
C13 H13B 0.9802 . ?
C13 H13C 0.9802 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
S3 C15 1.777(5) . ?
C15 C16 1.388(7) . ?
C15 C20 1.400(7) . ?
C16 C17 1.409(6) . ?
C16 S4 1.773(5) . ?
C17 C18 1.392(7) . ?
C17 S1 1.771(5) 2_656 ?
C18 C19 1.381(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(7) . ?
C19 C25 1.533(7) . ?
C20 H20 0.9500 . ?
S4 C21 1.816(6) . ?
C21 C22 1.576(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.441(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.493(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O4 1.210(11) . ?
C24 O3 1.295(11) . ?
O3 H3 0.8400 . ?
C25 C27 1.498(9) . ?
C25 C28 1.498(9) . ?
C25 C26 1.520(10) . ?
C26 H26A 0.9801 . ?
C26 H26B 0.9801 . ?
C26 H26C 0.9801 . ?
C27 H27A 0.9801 . ?
C27 H27B 0.9802 . ?
C27 H27C 0.9801 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
S5 C29 1.764(5) . ?
S5 C45 1.789(5) 2 ?
C29 C30 1.397(7) . ?
C29 C34 1.403(7) . ?
C30 C31 1.407(7) . ?
C30 S6 1.770(5) . ?
C31 C32 1.393(7) . ?
C31 S7 1.776(5) . ?
C32 C33 1.386(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 C39 1.543(7) . ?
C34 H34 0.9500 . ?
S6 C35 1.818(5) . ?
C35 C36 1.505(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.528(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.496(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O6 1.219(8) . ?
C38 O5 1.291(8) . ?
C39 C42 1.484(11) . ?
C39 C41 1.490(10) . ?
C39 C40 1.547(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S7 C43 1.780(5) . ?
C43 C48 1.391(7) . ?
C43 C44 1.405(6) . ?
C44 C45 1.390(7) . ?
C44 S8 1.766(5) . ?
C45 C46 1.394(7) . ?
C45 S5 1.789(5) 2 ?
C46 C47 1.386(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.381(7) . ?
C47 C53 1.527(7) . ?
C48 H48 0.9500 . ?
S8 C49 1.825(8) . ?
C49 C50 1.520(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.531(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.489(10) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 O7 1.204(9) . ?
C52 O8 1.316(8) . ?
O8 H8D 0.8400 . ?
C53 C56 1.497(10) . ?
C53 C55 1.511(9) . ?
C53 C54 1.519(10) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N2 1.300(9) . ?
C57 N1 1.320(9) . ?
C57 C61 1.500(9) . ?
N1 C58 1.458(9) . ?
N1 H1 0.8800 . ?
C58 C59 1.520(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.485(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 N2 1.450(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
N2 H2 0.8800 . ?
C61 C62 1.536(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.490(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 N4 1.300(8) . ?
C63 N3 1.304(8) . ?
N3 C64 1.442(8) . ?
N3 H3A 0.8800 . ?
C64 C65 1.484(11) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.491(9) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 N4 1.473(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
N4 H4A 0.8800 . ?


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
C17 S1 C1 107.1(2) 2_656 . ?
C6 C1 C2 121.1(4) . . ?
C6 C1 S1 115.2(4) . . ?
C2 C1 S1 123.5(4) . . ?
C3 C2 C1 116.7(4) . . ?
C3 C2 S2 122.7(4) . . ?
C1 C2 S2 120.6(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 S3 115.2(4) . . ?
C2 C3 S3 123.4(4) . . ?
C3 C4 C5 122.0(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 117.3(4) . . ?
C6 C5 C11 120.3(5) . . ?
C4 C5 C11 122.3(5) . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C2 S2 C7 103.2(3) . . ?
C8 C7 S2 116.7(5) . . ?
C8 C7 H7A 108.1 . . ?
S2 C7 H7A 108.1 . . ?
C8 C7 H7B 108.1 . . ?
S2 C7 H7B 108.1 . . ?
H7A C7 H7B 107.3 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8A 107.3 . . ?
C7 C8 H8A 107.3 . . ?
C9 C8 H8B 107.3 . . ?
C7 C8 H8B 107.3 . . ?
H8A C8 H8B 106.9 . . ?
C8 C9 C10 116.7(8) . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9B 108.1 . . ?
C10 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
O1 C10 O2 126.4(6) . . ?
O1 C10 C9 121.2(7) . . ?
O2 C10 C9 111.4(7) . . ?
C13 C11 C14 109.1(8) . . ?
C13 C11 C5 110.8(5) . . ?
C14 C11 C5 107.5(6) . . ?
C13 C11 C12 109.6(7) . . ?
C14 C11 C12 108.4(6) . . ?
C5 C11 C12 111.5(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 S3 C15 105.6(2) . . ?
C16 C15 C20 120.5(4) . . ?
C16 C15 S3 124.7(4) . . ?
C20 C15 S3 114.6(4) . . ?
C15 C16 C17 118.1(4) . . ?
C15 C16 S4 121.9(4) . . ?
C17 C16 S4 120.0(4) . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 S1 115.4(4) . 2_656 ?
C16 C17 S1 124.2(4) . 2_656 ?
C19 C18 C17 122.1(5) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C25 120.3(5) . . ?
C20 C19 C25 121.8(5) . . ?
C19 C20 C15 121.5(5) . . ?
C19 C20 H20 119.2 . . ?
C15 C20 H20 119.2 . . ?
C16 S4 C21 100.9(3) . . ?
C22 C21 S4 112.7(4) . . ?
C22 C21 H21A 109.0 . . ?
S4 C21 H21A 109.0 . . ?
C22 C21 H21B 109.1 . . ?
S4 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 112.5(7) . . ?
C23 C22 H22A 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C23 C22 H22B 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 H23A 107.2 . . ?
C24 C23 H23A 107.3 . . ?
C22 C23 H23B 107.3 . . ?
C24 C23 H23B 107.3 . . ?
H23A C23 H23B 106.9 . . ?
O4 C24 O3 123.7(8) . . ?
O4 C24 C23 116.5(8) . . ?
O3 C24 C23 119.7(9) . . ?
C24 O3 H3 109.5 . . ?
C27 C25 C28 108.4(8) . . ?
C27 C25 C26 108.9(8) . . ?
C28 C25 C26 108.2(8) . . ?
C27 C25 C19 108.0(5) . . ?
C28 C25 C19 111.2(5) . . ?
C26 C25 C19 112.1(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.4 . . ?
C25 C27 H27B 109.6 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 S5 C45 106.1(2) . 2 ?
C30 C29 C34 120.6(5) . . ?
C30 C29 S5 123.7(4) . . ?
C34 C29 S5 115.4(4) . . ?
C29 C30 C31 117.4(5) . . ?
C29 C30 S6 121.1(4) . . ?
C31 C30 S6 121.6(4) . . ?
C32 C31 C30 120.4(5) . . ?
C32 C31 S7 115.7(4) . . ?
C30 C31 S7 123.8(4) . . ?
C33 C32 C31 122.1(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C34 C33 C32 117.3(5) . . ?
C34 C33 C39 122.0(5) . . ?
C32 C33 C39 120.7(5) . . ?
C33 C34 C29 122.0(5) . . ?
C33 C34 H34 119.0 . . ?
C29 C34 H34 119.0 . . ?
C30 S6 C35 99.2(2) . . ?
C36 C35 S6 111.7(4) . . ?
C36 C35 H35A 109.2 . . ?
S6 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
S6 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 113.5(5) . . ?
C35 C36 H36A 108.9 . . ?
C37 C36 H36A 108.9 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 116.0(5) . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C36 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
O6 C38 O5 125.0(6) . . ?
O6 C38 C37 121.3(5) . . ?
O5 C38 C37 113.4(6) . . ?
C38 O5 H5 109.5 . . ?
C42 C39 C41 112.9(8) . . ?
C42 C39 C33 108.6(5) . . ?
C41 C39 C33 112.6(5) . . ?
C42 C39 C40 109.6(9) . . ?
C41 C39 C40 106.7(7) . . ?
C33 C39 C40 106.2(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.6 . . ?
C39 C41 H41B 109.4 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.4 . . ?
C39 C42 H42B 109.6 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.4 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C31 S7 C43 106.7(2) . . ?
C48 C43 C44 120.5(5) . . ?
C48 C43 S7 115.3(4) . . ?
C44 C43 S7 124.0(4) . . ?
C45 C44 C43 117.0(5) . . ?
C45 C44 S8 122.1(4) . . ?
C43 C44 S8 120.9(4) . . ?
C44 C45 C46 121.7(5) . . ?
C44 C45 S5 124.0(4) . 2 ?
C46 C45 S5 114.0(4) . 2 ?
C47 C46 C45 121.2(5) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 117.3(4) . . ?
C48 C47 C53 120.8(5) . . ?
C46 C47 C53 121.7(5) . . ?
C47 C48 C43 122.3(5) . . ?
C47 C48 H48 118.8 . . ?
C43 C48 H48 118.8 . . ?
C44 S8 C49 99.5(3) . . ?
C50 C49 S8 113.0(4) . . ?
C50 C49 H49A 109.0 . . ?
S8 C49 H49A 109.0 . . ?
C50 C49 H49B 109.0 . . ?
S8 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 C51 110.6(7) . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50B 109.6 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 114.8(7) . . ?
C52 C51 H51A 108.6 . . ?
C50 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
O7 C52 O8 122.7(7) . . ?
O7 C52 C51 125.5(7) . . ?
O8 C52 C51 111.7(6) . . ?
C52 O8 H8D 109.5 . . ?
C56 C53 C55 110.3(8) . . ?
C56 C53 C54 111.8(8) . . ?
C55 C53 C54 106.0(7) . . ?
C56 C53 C47 109.3(5) . . ?
C55 C53 C47 107.2(5) . . ?
C54 C53 C47 112.1(5) . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.4 . . ?
C53 C55 H55B 109.6 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.4 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.4 . . ?
C53 C56 H56B 109.4 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.6 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N2 C57 N1 122.4(6) . . ?
N2 C57 C61 118.6(6) . . ?
N1 C57 C61 118.9(6) . . ?
C57 N1 C58 122.2(6) . . ?
C57 N1 H1 118.9 . . ?
C58 N1 H1 118.9 . . ?
N1 C58 C59 108.6(6) . . ?
N1 C58 H58A 110.0 . . ?
C59 C58 H58A 110.0 . . ?
N1 C58 H58B 110.0 . . ?
C59 C58 H58B 109.9 . . ?
H58A C58 H58B 108.4 . . ?
C60 C59 C58 109.8(7) . . ?
C60 C59 H59A 109.7 . . ?
C58 C59 H59A 109.7 . . ?
C60 C59 H59B 109.7 . . ?
C58 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
N2 C60 C59 110.8(6) . . ?
N2 C60 H60A 109.4 . . ?
C59 C60 H60A 109.4 . . ?
N2 C60 H60B 109.6 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C57 N2 C60 121.7(6) . . ?
C57 N2 H2 119.1 . . ?
C60 N2 H2 119.2 . . ?
C57 C61 C62 110.9(5) . . ?
C57 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
C57 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.0 . . ?
C63 C62 C61 113.3(5) . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62A 109.0 . . ?
C63 C62 H62B 108.8 . . ?
C61 C62 H62B 108.9 . . ?
H62A C62 H62B 107.8 . . ?
N4 C63 N3 121.8(6) . . ?
N4 C63 C62 119.8(5) . . ?
N3 C63 C62 118.4(5) . . ?
C63 N3 C64 122.7(6) . . ?
C63 N3 H3A 118.6 . . ?
C64 N3 H3A 118.7 . . ?
N3 C64 C65 109.8(6) . . ?
N3 C64 H64A 109.7 . . ?
C65 C64 H64A 109.8 . . ?
N3 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
C64 C65 C66 109.9(6) . . ?
C64 C65 H65A 109.7 . . ?
C66 C65 H65A 109.6 . . ?
C64 C65 H65B 109.7 . . ?
C66 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
N4 C66 C65 109.5(5) . . ?
N4 C66 H66A 109.7 . . ?
C65 C66 H66A 109.7 . . ?
N4 C66 H66B 109.8 . . ?
C65 C66 H66B 109.8 . . ?
H66A C66 H66B 108.3 . . ?
C63 N4 C66 121.8(5) . . ?
C63 N4 H4A 119.1 . . ?
C66 N4 H4A 119.1 . . ?


_refine_diff_density_max         1.617
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.094

_shelxl_version_number           2014/6

