####################################################################### 
# 
# 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_monomer
_audit_block_doi                 10.5517/cc14gpdp
_database_code_depnum_ccdc_archive 'CCDC 1056802'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.crci.2015.06.007 2016
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2016-03-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H36 Cl0 N2 O8 S'
_chemical_formula_weight         632.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0192 0.0096 '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 0.0517 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3656 0.7105 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3360 0.5650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0330 0.0189 '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                   36.453(3)
_cell_length_b                   9.0477(6)
_cell_length_c                   19.1022(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.039(4)
_cell_angle_gamma                90
_cell_volume                     6137.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    17146
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      72.1

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.373
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.771
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rigaku FRX rotating anode'
_diffrn_detector                 PILT
_diffrn_measurement_device       
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type  
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            20826
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.752
_diffrn_reflns_theta_max         72.701
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5837
_reflns_number_gt                4323
_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       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXLE (Dittrich, 2011)'
_computing_publication_material  'Wingx, (Farrugia, 2011)'

_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)+(0.0550P)²+10.6765P] 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         5837
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1349
_refine_ls_wR_factor_gt          0.1167
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.47454(2) 0.28411(7) 0.61926(3) 0.03157(17) Uani 1 1 d . . . . .
O002 O 0.37610(5) 1.05614(18) 0.38683(9) 0.0310(4) Uani 1 1 d . . . . .
H2 H 0.4043(8) 0.832(3) 0.4127(16) 0.034(8) Uiso 1 1 d . . . . .
O003 O 0.54839(5) 0.13985(19) 0.68082(9) 0.0323(4) Uani 1 1 d . . . . .
O004 O 0.44972(5) 0.30522(19) 0.32529(9) 0.0352(4) Uani 1 1 d . . . . .
O005 O 0.62228(5) 0.2212(2) 0.70877(9) 0.0368(4) Uani 1 1 d . . . . .
N6 N 0.43565(5) 0.6047(2) 0.43229(10) 0.0234(4) Uani 1 1 d . . . . .
O007 O 0.66079(5) 0.3826(2) 0.61282(10) 0.0423(5) Uani 1 1 d . . . . .
N8 N 0.40727(6) 0.8733(2) 0.45236(11) 0.0269(4) Uani 1 1 d . . . . .
O009 O 0.43905(7) 0.5393(2) 0.29800(9) 0.0514(6) Uani 1 1 d . . . . .
H009 H 0.4362(11) 0.615(4) 0.3189(11) 0.077 Uiso 1 1 calc R U . . .
O00A O 0.66576(6) 0.5812(2) 0.49469(11) 0.0514(5) Uani 1 1 d . . . . .
O00B O 0.39723(8) 1.0900(2) 0.50542(11) 0.0681(8) Uani 1 1 d . . . . .
C00C C 0.43613(6) 0.6444(3) 0.50142(12) 0.0227(5) Uani 1 1 d . . . . .
C00D C 0.44677(6) 0.4697(3) 0.42149(12) 0.0233(5) Uani 1 1 d . . . . .
C00E C 0.44896(6) 0.5481(3) 0.56061(12) 0.0233(5) Uani 1 1 d . . . . .
C00F C 0.45864(6) 0.3635(3) 0.47524(12) 0.0250(5) Uani 1 1 d . . . . .
H00F H 0.4655 0.2691 0.4637 0.030 Uiso 1 1 calc R U . . .
C00G C 0.44561(7) 0.4292(3) 0.34416(12) 0.0273(5) Uani 1 1 d . . . . .
C00H C 0.45995(6) 0.4020(3) 0.54543(12) 0.0251(5) Uani 1 1 d . . . . .
C00I C 0.42296(6) 0.7896(3) 0.51348(12) 0.0242(5) Uani 1 1 d . . . . .
C00J C 0.39348(7) 1.0124(3) 0.45281(13) 0.0284(5) Uani 1 1 d . . . . .
C00K C 0.45026(7) 0.5992(3) 0.63108(12) 0.0286(5) Uani 1 1 d . . . . .
H00K H 0.4584 0.5368 0.6702 0.034 Uiso 1 1 calc R U . . .
C00L C 0.32636(6) 1.2221(3) 0.32732(13) 0.0271(5) Uani 1 1 d . . . . .
H00L H 0.3195 1.3269 0.3230 0.032 Uiso 1 1 calc R U . . .
C00M C 0.32455(7) 1.1632(3) 0.25229(13) 0.0299(6) Uani 1 1 d . . . . .
C00N C 0.42584(7) 0.8358(3) 0.58337(12) 0.0282(5) Uani 1 1 d . . . . .
H00N H 0.4186 0.9313 0.5922 0.034 Uiso 1 1 calc R U . . .
C00O C 0.29471(7) 1.1393(3) 0.34901(13) 0.0277(5) Uani 1 1 d . . . . .
C00P C 0.49547(7) 0.1299(3) 0.58238(13) 0.0298(5) Uani 1 1 d . . . . .
H00A H 0.4759 0.0664 0.5551 0.036 Uiso 1 1 calc R U . . .
H00B H 0.5108 0.1654 0.5505 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.43957(7) 0.7403(3) 0.64126(13) 0.0310(6) Uani 1 1 d . . . . .
H00Q H 0.4414 0.7743 0.6879 0.037 Uiso 1 1 calc R U . . .
C00R C 0.27705(7) 1.0447(3) 0.29389(13) 0.0310(6) Uani 1 1 d . . . . .
C00S C 0.51961(7) 0.0444(3) 0.64435(14) 0.0331(6) Uani 1 1 d . . . . .
H00C H 0.5044 0.0108 0.6768 0.040 Uiso 1 1 calc R U . . .
H00D H 0.5306 -0.0413 0.6264 0.040 Uiso 1 1 calc R U . . .
C00T C 0.36463(7) 1.2098(3) 0.37930(14) 0.0298(5) Uani 1 1 d . . . . .
H00E H 0.3831 1.2668 0.3614 0.036 Uiso 1 1 calc R U . . .
H00G H 0.3631 1.2493 0.4258 0.036 Uiso 1 1 calc R U . . .
C00U C 0.29522(7) 1.0608(3) 0.23322(13) 0.0333(6) Uani 1 1 d . . . . .
C00V C 0.57496(7) 0.0690(3) 0.73641(13) 0.0332(6) Uani 1 1 d . . . . .
H00H H 0.5854 -0.0170 0.7175 0.040 Uiso 1 1 calc R U . . .
H00I H 0.5628 0.0366 0.7740 0.040 Uiso 1 1 calc R U . . .
C00W C 0.34649(8) 1.1994(3) 0.20399(15) 0.0390(7) Uani 1 1 d . . . . .
H00W H 0.3661 1.2668 0.2164 0.047 Uiso 1 1 calc R U . . .
C00X C 0.28226(7) 1.1467(3) 0.41267(14) 0.0362(6) Uani 1 1 d . . . . .
H00X H 0.2937 1.2102 0.4495 0.043 Uiso 1 1 calc R U . . .
C00Y C 0.60553(8) 0.1764(3) 0.76602(13) 0.0362(6) Uani 1 1 d . . . . .
H00J H 0.5952 0.2615 0.7859 0.043 Uiso 1 1 calc R U . . .
H00M H 0.6242 0.1305 0.8040 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.24764(8) 0.9540(3) 0.30217(16) 0.0422(7) Uani 1 1 d . . . . .
H00Z H 0.2363 0.8897 0.2657 0.051 Uiso 1 1 calc R U . . .
C010 C 0.25234(8) 1.0570(4) 0.41988(16) 0.0472(8) Uani 1 1 d . . . . .
H010 H 0.2435 1.0616 0.4618 0.057 Uiso 1 1 calc R U . . .
C011 C 0.28737(9) 0.9949(4) 0.16570(15) 0.0452(7) Uani 1 1 d . . . . .
H011 H 0.2679 0.9266 0.1530 0.054 Uiso 1 1 calc R U . . .
C012 C 0.33842(9) 1.1326(4) 0.13670(15) 0.0483(8) Uani 1 1 d . . . . .
H012 H 0.3530 1.1554 0.1040 0.058 Uiso 1 1 calc R U . . .
C013 C 0.23555(8) 0.9609(4) 0.36565(17) 0.0479(8) Uani 1 1 d . . . . .
H013 H 0.2159 0.9003 0.3720 0.058 Uiso 1 1 calc R U . . .
C014 C 0.66254(9) 0.4276(3) 0.49049(17) 0.0489(8) Uani 1 1 d . . . . .
H01A H 0.6736 0.3917 0.4521 0.059 Uiso 1 1 calc R U . . .
H01B H 0.6361 0.4003 0.4793 0.059 Uiso 1 1 calc R U . . .
C015 C 0.30926(9) 1.0335(4) 0.11756(15) 0.0523(9) Uani 1 1 d . . . . .
H015 H 0.3041 0.9918 0.0719 0.063 Uiso 1 1 calc R U . . .
C016 C 0.65362(8) 0.3165(3) 0.73057(15) 0.0449(7) Uani 1 1 d . . . . .
H01C H 0.6680 0.2870 0.7776 0.054 Uiso 1 1 calc R U . . .
H01D H 0.6450 0.4171 0.7340 0.054 Uiso 1 1 calc R U . . .
C017 C 0.67786(8) 0.3095(4) 0.67745(17) 0.0487(8) Uani 1 1 d . . . . .
H01E H 0.7020 0.3551 0.6978 0.058 Uiso 1 1 calc R U . . .
H01F H 0.6824 0.2070 0.6672 0.058 Uiso 1 1 calc R U . . .
C018 C 0.68174(9) 0.3576(4) 0.55922(19) 0.0529(8) Uani 1 1 d . . . . .
H01G H 0.6841 0.2522 0.5521 0.063 Uiso 1 1 calc R U . . .
H01H H 0.7068 0.3986 0.5750 0.063 Uiso 1 1 calc R U . . .
C019 C 0.64762(10) 0.6490(4) 0.42950(16) 0.0568(9) Uani 1 1 d . . . . .
H01I H 0.6586 0.6139 0.3914 0.085 Uiso 1 1 calc R U . . .
H01J H 0.6506 0.7542 0.4338 0.085 Uiso 1 1 calc R U . . .
H01K H 0.6213 0.6248 0.4190 0.085 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 C00H 1.752(2) . ?
S1 C00P 1.808(3) . ?
O002 C00J 1.337(3) . ?
O002 C00T 1.449(3) . ?
O003 C00S 1.415(3) . ?
O003 C00V 1.419(3) . ?
O004 C00G 1.198(3) . ?
O005 C016 1.417(3) . ?
O005 C00Y 1.426(3) . ?
N6 C00D 1.318(3) . ?
N6 C00C 1.365(3) . ?
O007 C017 1.415(4) . ?
O007 C018 1.427(4) . ?
N8 C00J 1.356(3) . ?
N8 C00I 1.401(3) . ?
N8 H2 0.83(3) . ?
O009 C00G 1.316(3) . ?
O009 H009 0.81(4) . ?
O00A C014 1.395(4) . ?
O00A C019 1.412(4) . ?
O00B C00J 1.208(3) . ?
C00C C00E 1.420(3) . ?
C00C C00I 1.435(3) . ?
C00D C00F 1.401(3) . ?
C00D C00G 1.513(3) . ?
C00E C00K 1.414(3) . ?
C00E C00H 1.430(3) . ?
C00F C00H 1.376(3) . ?
C00F H00F 0.9300 . ?
C00I C00N 1.380(3) . ?
C00K C00Q 1.361(4) . ?
C00K H00K 0.9300 . ?
C00L C00O 1.510(3) . ?
C00L C00M 1.516(3) . ?
C00L C00T 1.523(3) . ?
C00L H00L 0.9800 . ?
C00M C00W 1.390(4) . ?
C00M C00U 1.399(4) . ?
C00N C00Q 1.404(3) . ?
C00N H00N 0.9300 . ?
C00O C00X 1.392(4) . ?
C00O C00R 1.396(3) . ?
C00P C00S 1.518(3) . ?
C00P H00A 0.9700 . ?
C00P H00B 0.9700 . ?
C00Q H00Q 0.9300 . ?
C00R C00Z 1.388(4) . ?
C00R C00U 1.466(4) . ?
C00S H00C 0.9700 . ?
C00S H00D 0.9700 . ?
C00T H00E 0.9700 . ?
C00T H00G 0.9700 . ?
C00U C011 1.391(4) . ?
C00V C00Y 1.491(4) . ?
C00V H00H 0.9700 . ?
C00V H00I 0.9700 . ?
C00W C012 1.390(4) . ?
C00W H00W 0.9300 . ?
C00X C010 1.392(4) . ?
C00X H00X 0.9300 . ?
C00Y H00J 0.9700 . ?
C00Y H00M 0.9700 . ?
C00Z C013 1.382(4) . ?
C00Z H00Z 0.9300 . ?
C010 C013 1.385(4) . ?
C010 H010 0.9300 . ?
C011 C015 1.391(5) . ?
C011 H011 0.9300 . ?
C012 C015 1.376(5) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 C018 1.483(5) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C015 H015 0.9300 . ?
C016 C017 1.490(4) . ?
C016 H01C 0.9700 . ?
C016 H01D 0.9700 . ?
C017 H01E 0.9700 . ?
C017 H01F 0.9700 . ?
C018 H01G 0.9700 . ?
C018 H01H 0.9700 . ?
C019 H01I 0.9600 . ?
C019 H01J 0.9600 . ?
C019 H01K 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00H S1 C00P 103.54(11) . . ?
C00J O002 C00T 116.25(19) . . ?
C00S O003 C00V 113.44(19) . . ?
C016 O005 C00Y 113.8(2) . . ?
C00D N6 C00C 117.26(19) . . ?
C017 O007 C018 110.5(2) . . ?
C00J N8 C00I 125.4(2) . . ?
C00J N8 H2 117(2) . . ?
C00I N8 H2 118(2) . . ?
C00G O009 H009 109.5 . . ?
C014 O00A C019 111.4(2) . . ?
N6 C00C C00E 122.6(2) . . ?
N6 C00C C00I 117.7(2) . . ?
C00E C00C C00I 119.7(2) . . ?
N6 C00D C00F 125.1(2) . . ?
N6 C00D C00G 115.8(2) . . ?
C00F C00D C00G 119.1(2) . . ?
C00K C00E C00C 119.4(2) . . ?
C00K C00E C00H 123.0(2) . . ?
C00C C00E C00H 117.6(2) . . ?
C00H C00F C00D 118.6(2) . . ?
C00H C00F H00F 120.7 . . ?
C00D C00F H00F 120.7 . . ?
O004 C00G O009 121.6(2) . . ?
O004 C00G C00D 122.9(2) . . ?
O009 C00G C00D 115.6(2) . . ?
C00F C00H C00E 118.8(2) . . ?
C00F C00H S1 124.62(19) . . ?
C00E C00H S1 116.58(17) . . ?
C00N C00I N8 124.7(2) . . ?
C00N C00I C00C 118.5(2) . . ?
N8 C00I C00C 116.7(2) . . ?
O00B C00J O002 123.6(2) . . ?
O00B C00J N8 124.9(2) . . ?
O002 C00J N8 111.5(2) . . ?
C00Q C00K C00E 119.6(2) . . ?
C00Q C00K H00K 120.2 . . ?
C00E C00K H00K 120.2 . . ?
C00O C00L C00M 102.2(2) . . ?
C00O C00L C00T 115.4(2) . . ?
C00M C00L C00T 115.4(2) . . ?
C00O C00L H00L 107.8 . . ?
C00M C00L H00L 107.8 . . ?
C00T C00L H00L 107.8 . . ?
C00W C00M C00U 120.2(3) . . ?
C00W C00M C00L 129.5(2) . . ?
C00U C00M C00L 110.3(2) . . ?
C00I C00N C00Q 120.8(2) . . ?
C00I C00N H00N 119.6 . . ?
C00Q C00N H00N 119.6 . . ?
C00X C00O C00R 120.2(2) . . ?
C00X C00O C00L 129.4(2) . . ?
C00R C00O C00L 110.4(2) . . ?
C00S C00P S1 108.11(17) . . ?
C00S C00P H00A 110.1 . . ?
S1 C00P H00A 110.1 . . ?
C00S C00P H00B 110.1 . . ?
S1 C00P H00B 110.1 . . ?
H00A C00P H00B 108.4 . . ?
C00K C00Q C00N 121.8(2) . . ?
C00K C00Q H00Q 119.1 . . ?
C00N C00Q H00Q 119.1 . . ?
C00Z C00R C00O 120.9(2) . . ?
C00Z C00R C00U 130.3(2) . . ?
C00O C00R C00U 108.8(2) . . ?
O003 C00S C00P 107.9(2) . . ?
O003 C00S H00C 110.1 . . ?
C00P C00S H00C 110.1 . . ?
O003 C00S H00D 110.1 . . ?
C00P C00S H00D 110.1 . . ?
H00C C00S H00D 108.4 . . ?
O002 C00T C00L 109.65(19) . . ?
O002 C00T H00E 109.7 . . ?
C00L C00T H00E 109.7 . . ?
O002 C00T H00G 109.7 . . ?
C00L C00T H00G 109.7 . . ?
H00E C00T H00G 108.2 . . ?
C011 C00U C00M 120.7(3) . . ?
C011 C00U C00R 131.0(3) . . ?
C00M C00U C00R 108.4(2) . . ?
O003 C00V C00Y 108.3(2) . . ?
O003 C00V H00H 110.0 . . ?
C00Y C00V H00H 110.0 . . ?
O003 C00V H00I 110.0 . . ?
C00Y C00V H00I 110.0 . . ?
H00H C00V H00I 108.4 . . ?
C00M C00W C012 118.6(3) . . ?
C00M C00W H00W 120.7 . . ?
C012 C00W H00W 120.7 . . ?
C010 C00X C00O 118.4(3) . . ?
C010 C00X H00X 120.8 . . ?
C00O C00X H00X 120.8 . . ?
O005 C00Y C00V 107.9(2) . . ?
O005 C00Y H00J 110.1 . . ?
C00V C00Y H00J 110.1 . . ?
O005 C00Y H00M 110.1 . . ?
C00V C00Y H00M 110.1 . . ?
H00J C00Y H00M 108.4 . . ?
C013 C00Z C00R 118.7(3) . . ?
C013 C00Z H00Z 120.6 . . ?
C00R C00Z H00Z 120.6 . . ?
C013 C010 C00X 121.1(3) . . ?
C013 C010 H010 119.4 . . ?
C00X C010 H010 119.4 . . ?
C00U C011 C015 118.5(3) . . ?
C00U C011 H011 120.8 . . ?
C015 C011 H011 120.8 . . ?
C015 C012 C00W 121.2(3) . . ?
C015 C012 H012 119.4 . . ?
C00W C012 H012 119.4 . . ?
C00Z C013 C010 120.7(3) . . ?
C00Z C013 H013 119.7 . . ?
C010 C013 H013 119.7 . . ?
O00A C014 C018 111.0(3) . . ?
O00A C014 H01A 109.4 . . ?
C018 C014 H01A 109.4 . . ?
O00A C014 H01B 109.4 . . ?
C018 C014 H01B 109.4 . . ?
H01A C014 H01B 108.0 . . ?
C012 C015 C011 120.8(3) . . ?
C012 C015 H015 119.6 . . ?
C011 C015 H015 119.6 . . ?
O005 C016 C017 109.7(2) . . ?
O005 C016 H01C 109.7 . . ?
C017 C016 H01C 109.7 . . ?
O005 C016 H01D 109.7 . . ?
C017 C016 H01D 109.7 . . ?
H01C C016 H01D 108.2 . . ?
O007 C017 C016 111.3(2) . . ?
O007 C017 H01E 109.4 . . ?
C016 C017 H01E 109.4 . . ?
O007 C017 H01F 109.4 . . ?
C016 C017 H01F 109.4 . . ?
H01E C017 H01F 108.0 . . ?
O007 C018 C014 110.2(3) . . ?
O007 C018 H01G 109.6 . . ?
C014 C018 H01G 109.6 . . ?
O007 C018 H01H 109.6 . . ?
C014 C018 H01H 109.6 . . ?
H01G C018 H01H 108.1 . . ?
O00A C019 H01I 109.5 . . ?
O00A C019 H01J 109.5 . . ?
H01I C019 H01J 109.5 . . ?
O00A C019 H01K 109.5 . . ?
H01I C019 H01K 109.5 . . ?
H01J C019 H01K 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00D N6 C00C C00E 1.8(3) . . . . ?
C00D N6 C00C C00I -178.1(2) . . . . ?
C00C N6 C00D C00F 0.7(3) . . . . ?
C00C N6 C00D C00G 179.6(2) . . . . ?
N6 C00C C00E C00K 177.1(2) . . . . ?
C00I C00C C00E C00K -3.0(3) . . . . ?
N6 C00C C00E C00H -3.0(3) . . . . ?
C00I C00C C00E C00H 176.8(2) . . . . ?
N6 C00D C00F C00H -1.8(4) . . . . ?
C00G C00D C00F C00H 179.3(2) . . . . ?
N6 C00D C00G O004 -169.1(2) . . . . ?
C00F C00D C00G O004 9.8(4) . . . . ?
N6 C00D C00G O009 9.7(3) . . . . ?
C00F C00D C00G O009 -171.4(2) . . . . ?
C00D C00F C00H C00E 0.4(3) . . . . ?
C00D C00F C00H S1 -179.27(18) . . . . ?
C00K C00E C00H C00F -178.3(2) . . . . ?
C00C C00E C00H C00F 1.8(3) . . . . ?
C00K C00E C00H S1 1.4(3) . . . . ?
C00C C00E C00H S1 -178.45(17) . . . . ?
C00P S1 C00H C00F 11.8(2) . . . . ?
C00P S1 C00H C00E -167.88(18) . . . . ?
C00J N8 C00I C00N 1.6(4) . . . . ?
C00J N8 C00I C00C -179.8(2) . . . . ?
N6 C00C C00I C00N -175.2(2) . . . . ?
C00E C00C C00I C00N 4.9(3) . . . . ?
N6 C00C C00I N8 6.0(3) . . . . ?
C00E C00C C00I N8 -173.9(2) . . . . ?
C00T O002 C00J O00B 5.8(4) . . . . ?
C00T O002 C00J N8 -172.1(2) . . . . ?
C00I N8 C00J O00B 10.1(4) . . . . ?
C00I N8 C00J O002 -172.1(2) . . . . ?
C00C C00E C00K C00Q -0.7(4) . . . . ?
C00H C00E C00K C00Q 179.5(2) . . . . ?
C00O C00L C00M C00W 179.2(2) . . . . ?
C00T C00L C00M C00W -54.8(3) . . . . ?
C00O C00L C00M C00U 0.6(3) . . . . ?
C00T C00L C00M C00U 126.7(2) . . . . ?
N8 C00I C00N C00Q 175.5(2) . . . . ?
C00C C00I C00N C00Q -3.2(4) . . . . ?
C00M C00L C00O C00X -179.7(2) . . . . ?
C00T C00L C00O C00X 54.3(4) . . . . ?
C00M C00L C00O C00R 0.2(3) . . . . ?
C00T C00L C00O C00R -125.9(2) . . . . ?
C00H S1 C00P C00S 162.71(17) . . . . ?
C00E C00K C00Q C00N 2.5(4) . . . . ?
C00I C00N C00Q C00K -0.5(4) . . . . ?
C00X C00O C00R C00Z -1.8(4) . . . . ?
C00L C00O C00R C00Z 178.3(2) . . . . ?
C00X C00O C00R C00U 179.0(2) . . . . ?
C00L C00O C00R C00U -0.9(3) . . . . ?
C00V O003 C00S C00P -174.8(2) . . . . ?
S1 C00P C00S O003 -61.8(2) . . . . ?
C00J O002 C00T C00L -141.1(2) . . . . ?
C00O C00L C00T O002 59.9(3) . . . . ?
C00M C00L C00T O002 -59.1(3) . . . . ?
C00W C00M C00U C011 -0.6(4) . . . . ?
C00L C00M C00U C011 178.1(2) . . . . ?
C00W C00M C00U C00R -179.9(2) . . . . ?
C00L C00M C00U C00R -1.2(3) . . . . ?
C00Z C00R C00U C011 3.0(5) . . . . ?
C00O C00R C00U C011 -177.9(3) . . . . ?
C00Z C00R C00U C00M -177.8(3) . . . . ?
C00O C00R C00U C00M 1.3(3) . . . . ?
C00S O003 C00V C00Y 174.9(2) . . . . ?
C00U C00M C00W C012 0.4(4) . . . . ?
C00L C00M C00W C012 -177.9(2) . . . . ?
C00R C00O C00X C010 0.7(4) . . . . ?
C00L C00O C00X C010 -179.5(3) . . . . ?
C016 O005 C00Y C00V -176.0(2) . . . . ?
O003 C00V C00Y O005 -59.3(3) . . . . ?
C00O C00R C00Z C013 1.3(4) . . . . ?
C00U C00R C00Z C013 -179.7(3) . . . . ?
C00O C00X C010 C013 0.9(4) . . . . ?
C00M C00U C011 C015 -0.2(4) . . . . ?
C00R C00U C011 C015 178.9(3) . . . . ?
C00M C00W C012 C015 0.5(4) . . . . ?
C00R C00Z C013 C010 0.3(5) . . . . ?
C00X C010 C013 C00Z -1.4(5) . . . . ?
C019 O00A C014 C018 179.9(3) . . . . ?
C00W C012 C015 C011 -1.3(5) . . . . ?
C00U C011 C015 C012 1.1(4) . . . . ?
C00Y O005 C016 C017 157.6(2) . . . . ?
C018 O007 C017 C016 -172.0(2) . . . . ?
O005 C016 C017 O007 72.7(3) . . . . ?
C017 O007 C018 C014 176.9(2) . . . . ?
O00A C014 C018 O007 72.0(3) . . . . ?

_refine_diff_density_max         0.697
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.056

_shelxl_version_number           2013-4



