# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ydkr
_audit_block_doi                 10.5517/ccdc.csd.cc1m8qvg
_database_code_depnum_ccdc_archive 'CCDC 1497946'
_audit_update_record             
;
2016-08-06 deposited with the CCDC.
2016-09-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H38 N2 O4 S'
_chemical_formula_weight         546.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   21.7114(4)
_cell_length_b                   4.96590(10)
_cell_length_c                   26.7513(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2752(9)
_cell_angle_gamma                90.00
_cell_volume                     2884.20(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26730
_cell_measurement_theta_min      3.305
_cell_measurement_theta_max      68.195

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    1.308
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5074
_exptl_absorpt_correction_T_max  0.9870
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48600
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         68.23
_reflns_number_total             5236
_reflns_number_gt                4060
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5236
_refine_ls_number_parameters     363
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.2025
_refine_ls_wR_factor_gt          0.1910
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_restrained_S_all      1.539
_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 0.79688(4) -0.5309(2) 0.28641(4) 0.0548(3) Uani 0.711(2) 1 d PD A 1
C1 C 0.91749(17) -0.6032(18) 0.2960(4) 0.0548(3) Uani 0.711(2) 1 d PD A 1
H39 H 0.9576 -0.6745 0.2909 0.066 Uiso 0.711(2) 1 calc PR A 1
C1B C 0.81197(18) -0.540(3) 0.2913(5) 0.0708(10) Uani 0.289(2) 1 d PD A 2
H40 H 0.7702 -0.5691 0.2821 0.085 Uiso 0.289(2) 1 calc PR A 2
S1B S 0.93051(13) -0.6157(13) 0.2948(2) 0.0708(10) Uani 0.289(2) 1 d PD A 2
O2 O 0.70646(7) -0.2303(3) 0.32995(6) 0.0636(5) Uani 1 1 d . . .
O3 O 1.02878(8) -0.4576(4) 0.34817(7) 0.0763(5) Uani 1 1 d . A .
C33 C 0.80639(10) -0.1417(4) 0.36007(7) 0.0491(5) Uani 1 1 d . . .
C34 C 0.89966(10) -0.3793(4) 0.33275(7) 0.0501(5) Uani 1 1 d D . .
N2 N 0.71374(8) 0.0843(4) 0.39088(7) 0.0580(5) Uani 1 1 d . . .
N1 N 1.03519(8) -0.1253(4) 0.40595(7) 0.0574(5) Uani 1 1 d . A .
C2 C 0.94292(10) 0.1252(4) 0.42990(8) 0.0511(5) Uani 1 1 d . A .
O5 O 1.04261(7) 0.2168(3) 0.46186(6) 0.0702(5) Uani 1 1 d . A .
C4 C 0.84290(10) 0.0109(4) 0.39337(7) 0.0484(5) Uani 1 1 d . A .
C5 C 0.93557(10) -0.2319(4) 0.36646(7) 0.0489(5) Uani 1 1 d . A .
C6 C 0.83446(10) -0.3326(4) 0.32995(7) 0.0493(5) Uani 1 1 d D A .
O6 O 0.72342(8) 0.4419(4) 0.44367(7) 0.0800(6) Uani 1 1 d . . .
C8 C 0.85178(11) 0.3649(5) 0.45518(8) 0.0567(6) Uani 1 1 d . A .
H2 H 0.8333 0.5012 0.4750 0.068 Uiso 1 1 calc R . .
C9 C 0.90746(10) -0.0332(4) 0.39643(7) 0.0477(5) Uani 1 1 d . . .
C10 C 0.73955(10) -0.1022(4) 0.35838(8) 0.0538(5) Uani 1 1 d . . .
C11 C 0.74846(11) 0.2598(5) 0.42069(8) 0.0597(6) Uani 1 1 d . A .
C12 C 1.00239(11) -0.2828(5) 0.37178(8) 0.0565(6) Uani 1 1 d . . .
C13 C 1.01000(11) 0.0818(4) 0.43429(8) 0.0569(6) Uani 1 1 d . . .
C14 C 0.81560(10) 0.2122(4) 0.42337(8) 0.0522(5) Uani 1 1 d . . .
C15 C 0.91495(11) 0.3212(5) 0.45850(8) 0.0566(6) Uani 1 1 d . . .
H3 H 0.9391 0.4275 0.4807 0.068 Uiso 1 1 calc R A .
C16 C 1.10199(10) -0.1774(5) 0.41045(9) 0.0644(6) Uani 1 1 d . . .
H4 H 1.1097 -0.3730 0.4071 0.077 Uiso 1 1 calc R A .
H5 H 1.1165 -0.1206 0.4440 0.077 Uiso 1 1 calc R . .
C17 C 0.64581(11) 0.0997(6) 0.39270(10) 0.0665(6) Uani 1 1 d . . .
H6 H 0.6336 0.1840 0.4247 0.080 Uiso 1 1 calc R . .
H7 H 0.6289 -0.0855 0.3922 0.080 Uiso 1 1 calc R . .
C18 C 0.61718(10) 0.2583(5) 0.34993(10) 0.0661(6) Uani 1 1 d . . .
H8 H 0.6364 0.4389 0.3485 0.079 Uiso 1 1 calc R . .
H9 H 0.6260 0.1653 0.3180 0.079 Uiso 1 1 calc R . .
C19 C 0.86297(10) -0.6826(5) 0.27126(8) 0.0625(6) Uani 1 1 d D . .
H41 H 0.8637 -0.8197 0.2465 0.08(2) Uiso 0.711(2) 1 calc PR A 1
H42 H 0.8579 -0.8113 0.2453 0.02(3) Uiso 0.289(2) 1 calc PR A 2
C20 C 0.54798(11) 0.2896(6) 0.35555(11) 0.0772(7) Uani 1 1 d . . .
H11 H 0.5288 0.1087 0.3560 0.093 Uiso 1 1 calc R . .
H12 H 0.5393 0.3766 0.3880 0.093 Uiso 1 1 calc R . .
C21 C 0.51874(11) 0.4546(6) 0.31421(11) 0.0761(7) Uani 1 1 d . . .
H13 H 0.5404 0.6296 0.3122 0.091 Uiso 1 1 calc R . .
H14 H 0.5252 0.3600 0.2821 0.091 Uiso 1 1 calc R . .
C22 C 0.45081(13) 0.5081(7) 0.31997(12) 0.0865(9) Uani 1 1 d . . .
H15 H 0.4440 0.5997 0.3523 0.104 Uiso 1 1 calc R . .
H16 H 0.4288 0.3336 0.3210 0.104 Uiso 1 1 calc R . .
C23 C 1.13753(12) -0.0287(6) 0.37120(11) 0.0806(8) Uani 1 1 d . A .
H17 H 1.1280 0.1657 0.3738 0.097 Uiso 1 1 calc R . .
H18 H 1.1237 -0.0908 0.3378 0.097 Uiso 1 1 calc R . .
C24 C 0.42289(12) 0.6798(7) 0.27842(11) 0.0874(9) Uani 1 1 d . . .
H19 H 0.4455 0.8529 0.2770 0.105 Uiso 1 1 calc R . .
H20 H 0.4291 0.5866 0.2461 0.105 Uiso 1 1 calc R . .
C25 C 1.23507(17) 0.0537(11) 0.42175(17) 0.1440(18) Uani 1 1 d . A .
H21 H 1.2220 -0.0522 0.4512 0.173 Uiso 1 1 calc R . .
H22 H 1.2196 0.2398 0.4260 0.173 Uiso 1 1 calc R . .
C26 C 0.35546(14) 0.7384(8) 0.28426(14) 0.1067(11) Uani 1 1 d . . .
H23 H 0.3328 0.5655 0.2838 0.128 Uiso 1 1 calc R . .
H24 H 0.3490 0.8213 0.3175 0.128 Uiso 1 1 calc R . .
C27 C 1.20679(14) -0.0668(9) 0.37532(15) 0.1126(12) Uani 1 1 d . . .
H25 H 1.2160 -0.2620 0.3747 0.135 Uiso 1 1 calc R A .
H26 H 1.2264 0.0154 0.3457 0.135 Uiso 1 1 calc R . .
C28 C 0.32829(16) 0.9181(9) 0.24570(15) 0.1186(13) Uani 1 1 d . . .
H27 H 0.3522 1.0852 0.2440 0.178 Uiso 1 1 calc R . .
H28 H 0.2856 0.9600 0.2545 0.178 Uiso 1 1 calc R . .
H29 H 0.3291 0.8278 0.2131 0.178 Uiso 1 1 calc R . .
C29 C 1.3056(2) 0.0587(15) 0.4197(2) 0.183(3) Uani 1 1 d D . .
H30 H 1.3200 -0.1267 0.4128 0.220 Uiso 1 1 calc R A .
H31 H 1.3178 0.1716 0.3909 0.220 Uiso 1 1 calc R . .
C30 C 1.4056(2) 0.1597(17) 0.4574(2) 0.187(3) Uani 1 1 d . . .
H32 H 1.4218 -0.0261 0.4551 0.224 Uiso 1 1 calc R A .
H33 H 1.4175 0.2570 0.4266 0.224 Uiso 1 1 calc R . .
C31 C 1.3360(2) 0.1498(14) 0.4606(2) 0.182(2) Uani 1 1 d D A .
H34 H 1.3248 0.0339 0.4893 0.218 Uiso 1 1 calc R . .
H35 H 1.3210 0.3336 0.4681 0.218 Uiso 1 1 calc R . .
C32 C 1.4318(3) 0.2873(18) 0.4987(3) 0.242(4) Uani 1 1 d . A .
H36 H 1.4355 0.4805 0.4919 0.363 Uiso 1 1 calc R . .
H37 H 1.4727 0.2113 0.5052 0.363 Uiso 1 1 calc R . .
H38 H 1.4055 0.2598 0.5279 0.363 Uiso 1 1 calc R . .


_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 C19 1.672(2) . ?
S1 C6 1.727(2) . ?
C1 C19 1.409(2) . ?
C1 C34 1.536(2) . ?
C1B C19 1.420(2) . ?
C1B C6 1.539(2) . ?
S1B C19 1.627(3) . ?
S1B C34 1.693(4) . ?
O2 C10 1.222(2) . ?
O3 C12 1.218(3) . ?
C33 C6 1.387(3) . ?
C33 C4 1.411(3) . ?
C33 C10 1.465(3) . ?
C34 C5 1.396(3) . ?
C34 C6 1.436(3) . ?
N2 C10 1.390(3) . ?
N2 C11 1.399(3) . ?
N2 C17 1.478(3) . ?
N1 C13 1.391(3) . ?
N1 C12 1.396(3) . ?
N1 C16 1.478(3) . ?
C2 C15 1.381(3) . ?
C2 C9 1.416(3) . ?
C2 C13 1.476(3) . ?
O5 C13 1.221(2) . ?
C4 C14 1.414(3) . ?
C4 C9 1.421(3) . ?
C5 C9 1.412(3) . ?
C5 C12 1.479(3) . ?
O6 C11 1.222(3) . ?
C8 C14 1.382(3) . ?
C8 C15 1.391(3) . ?
C11 C14 1.478(3) . ?
C16 C23 1.500(4) . ?
C17 C18 1.519(3) . ?
C18 C20 1.519(3) . ?
C20 C21 1.513(4) . ?
C21 C22 1.507(4) . ?
C22 C24 1.524(4) . ?
C23 C27 1.519(4) . ?
C24 C26 1.501(4) . ?
C25 C27 1.507(5) . ?
C25 C29 1.532(5) . ?
C26 C28 1.484(5) . ?
C29 C31 1.353(6) . ?
C30 C32 1.392(8) . ?
C30 C31 1.514(6) . ?

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
C19 S1 C6 90.99(11) . . ?
C19 C1 C34 106.8(2) . . ?
C19 C1B C6 110.0(3) . . ?
C19 S1B C34 90.88(17) . . ?
C6 C33 C4 119.1(2) . . ?
C6 C33 C10 120.77(19) . . ?
C4 C33 C10 120.07(19) . . ?
C5 C34 C6 119.75(19) . . ?
C5 C34 C1 130.7(2) . . ?
C6 C34 C1 109.6(2) . . ?
C5 C34 S1B 121.99(18) . . ?
C6 C34 S1B 118.26(18) . . ?
C1 C34 S1B 8.73(17) . . ?
C10 N2 C11 123.63(19) . . ?
C10 N2 C17 117.41(19) . . ?
C11 N2 C17 118.9(2) . . ?
C13 N1 C12 124.79(19) . . ?
C13 N1 C16 118.26(18) . . ?
C12 N1 C16 116.91(19) . . ?
C15 C2 C9 120.2(2) . . ?
C15 C2 C13 119.68(19) . . ?
C9 C2 C13 120.14(19) . . ?
C33 C4 C14 120.2(2) . . ?
C33 C4 C9 120.31(19) . . ?
C14 C4 C9 119.51(19) . . ?
C34 C5 C9 119.4(2) . . ?
C34 C5 C12 121.13(19) . . ?
C9 C5 C12 119.43(19) . . ?
C33 C6 C34 121.05(19) . . ?
C33 C6 C1B 135.2(2) . . ?
C34 C6 C1B 103.7(2) . . ?
C33 C6 S1 125.02(17) . . ?
C34 C6 S1 113.92(16) . . ?
C1B C6 S1 10.6(2) . . ?
C14 C8 C15 120.7(2) . . ?
C5 C9 C2 120.8(2) . . ?
C5 C9 C4 120.28(19) . . ?
C2 C9 C4 118.93(19) . . ?
O2 C10 N2 119.9(2) . . ?
O2 C10 C33 121.9(2) . . ?
N2 C10 C33 118.17(19) . . ?
O6 C11 N2 120.5(2) . . ?
O6 C11 C14 122.3(2) . . ?
N2 C11 C14 117.15(19) . . ?
O3 C12 N1 119.9(2) . . ?
O3 C12 C5 122.4(2) . . ?
N1 C12 C5 117.67(19) . . ?
O5 C13 N1 120.5(2) . . ?
O5 C13 C2 122.5(2) . . ?
N1 C13 C2 117.05(18) . . ?
C8 C14 C4 119.9(2) . . ?
C8 C14 C11 120.0(2) . . ?
C4 C14 C11 120.11(19) . . ?
C2 C15 C8 120.7(2) . . ?
N1 C16 C23 111.4(2) . . ?
N2 C17 C18 114.0(2) . . ?
C20 C18 C17 112.3(2) . . ?
C1 C19 C1B 109.8(3) . . ?
C1 C19 S1B 7.3(2) . . ?
C1B C19 S1B 117.1(2) . . ?
C1 C19 S1 118.7(2) . . ?
C1B C19 S1 9.3(3) . . ?
S1B C19 S1 125.93(17) . . ?
C21 C20 C18 113.3(2) . . ?
C22 C21 C20 115.3(2) . . ?
C21 C22 C24 114.2(3) . . ?
C16 C23 C27 113.6(3) . . ?
C26 C24 C22 114.6(3) . . ?
C27 C25 C29 112.4(4) . . ?
C28 C26 C24 115.4(3) . . ?
C25 C27 C23 114.2(3) . . ?
C31 C29 C25 117.5(5) . . ?
C32 C30 C31 111.9(6) . . ?
C29 C31 C30 116.6(6) . . ?

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
C19 C1 C34 C5 179.6(4) . . . . ?
C19 C1 C34 C6 1.1(9) . . . . ?
C19 C1 C34 S1B -174(6) . . . . ?
C19 S1B C34 C5 179.3(2) . . . . ?
C19 S1B C34 C6 -0.3(5) . . . . ?
C19 S1B C34 C1 5(5) . . . . ?
C6 C33 C4 C14 178.12(18) . . . . ?
C10 C33 C4 C14 -3.3(3) . . . . ?
C6 C33 C4 C9 -0.8(3) . . . . ?
C10 C33 C4 C9 177.76(18) . . . . ?
C6 C34 C5 C9 -1.7(3) . . . . ?
C1 C34 C5 C9 179.8(7) . . . . ?
S1B C34 C5 C9 178.7(4) . . . . ?
C6 C34 C5 C12 177.44(19) . . . . ?
C1 C34 C5 C12 -1.0(7) . . . . ?
S1B C34 C5 C12 -2.2(4) . . . . ?
C4 C33 C6 C34 0.9(3) . . . . ?
C10 C33 C6 C34 -177.68(18) . . . . ?
C4 C33 C6 C1B 177.6(10) . . . . ?
C10 C33 C6 C1B -1.0(10) . . . . ?
C4 C33 C6 S1 -178.59(16) . . . . ?
C10 C33 C6 S1 2.8(3) . . . . ?
C5 C34 C6 C33 0.4(3) . . . . ?
C1 C34 C6 C33 179.1(5) . . . . ?
S1B C34 C6 C33 180.0(4) . . . . ?
C5 C34 C6 C1B -177.2(7) . . . . ?
C1 C34 C6 C1B 1.5(10) . . . . ?
S1B C34 C6 C1B 2.4(7) . . . . ?
C5 C34 C6 S1 179.94(16) . . . . ?
C1 C34 C6 S1 -1.3(5) . . . . ?
S1B C34 C6 S1 -0.5(4) . . . . ?
C19 C1B C6 C33 179.2(4) . . . . ?
C19 C1B C6 C34 -3.7(12) . . . . ?
C19 C1B C6 S1 162(5) . . . . ?
C19 S1 C6 C33 -179.52(19) . . . . ?
C19 S1 C6 C34 0.94(18) . . . . ?
C19 S1 C6 C1B -14(4) . . . . ?
C34 C5 C9 C2 -178.10(19) . . . . ?
C12 C5 C9 C2 2.7(3) . . . . ?
C34 C5 C9 C4 1.8(3) . . . . ?
C12 C5 C9 C4 -177.38(19) . . . . ?
C15 C2 C9 C5 179.13(19) . . . . ?
C13 C2 C9 C5 -0.8(3) . . . . ?
C15 C2 C9 C4 -0.8(3) . . . . ?
C13 C2 C9 C4 179.32(18) . . . . ?
C33 C4 C9 C5 -0.5(3) . . . . ?
C14 C4 C9 C5 -179.50(18) . . . . ?
C33 C4 C9 C2 179.40(18) . . . . ?
C14 C4 C9 C2 0.4(3) . . . . ?
C11 N2 C10 O2 -172.8(2) . . . . ?
C17 N2 C10 O2 5.7(3) . . . . ?
C11 N2 C10 C33 8.2(3) . . . . ?
C17 N2 C10 C33 -173.31(18) . . . . ?
C6 C33 C10 O2 -1.6(3) . . . . ?
C4 C33 C10 O2 179.82(19) . . . . ?
C6 C33 C10 N2 177.43(18) . . . . ?
C4 C33 C10 N2 -1.2(3) . . . . ?
C10 N2 C11 O6 170.6(2) . . . . ?
C17 N2 C11 O6 -7.9(3) . . . . ?
C10 N2 C11 C14 -10.1(3) . . . . ?
C17 N2 C11 C14 171.40(19) . . . . ?
C13 N1 C12 O3 179.0(2) . . . . ?
C16 N1 C12 O3 1.6(3) . . . . ?
C13 N1 C12 C5 -2.1(3) . . . . ?
C16 N1 C12 C5 -179.49(19) . . . . ?
C34 C5 C12 O3 -1.7(3) . . . . ?
C9 C5 C12 O3 177.5(2) . . . . ?
C34 C5 C12 N1 179.42(19) . . . . ?
C9 C5 C12 N1 -1.4(3) . . . . ?
C12 N1 C13 O5 -177.0(2) . . . . ?
C16 N1 C13 O5 0.4(3) . . . . ?
C12 N1 C13 C2 4.0(3) . . . . ?
C16 N1 C13 C2 -178.65(19) . . . . ?
C15 C2 C13 O5 -1.4(3) . . . . ?
C9 C2 C13 O5 178.5(2) . . . . ?
C15 C2 C13 N1 177.63(19) . . . . ?
C9 C2 C13 N1 -2.5(3) . . . . ?
C15 C8 C14 C4 -0.7(3) . . . . ?
C15 C8 C14 C11 179.4(2) . . . . ?
C33 C4 C14 C8 -178.67(19) . . . . ?
C9 C4 C14 C8 0.3(3) . . . . ?
C33 C4 C14 C11 1.2(3) . . . . ?
C9 C4 C14 C11 -179.81(19) . . . . ?
O6 C11 C14 C8 4.3(3) . . . . ?
N2 C11 C14 C8 -174.93(19) . . . . ?
O6 C11 C14 C4 -175.5(2) . . . . ?
N2 C11 C14 C4 5.2(3) . . . . ?
C9 C2 C15 C8 0.4(3) . . . . ?
C13 C2 C15 C8 -179.7(2) . . . . ?
C14 C8 C15 C2 0.3(3) . . . . ?
C13 N1 C16 C23 -93.5(3) . . . . ?
C12 N1 C16 C23 84.1(3) . . . . ?
C10 N2 C17 C18 -79.5(3) . . . . ?
C11 N2 C17 C18 99.1(3) . . . . ?
N2 C17 C18 C20 -175.1(2) . . . . ?
C34 C1 C19 C1B -3.4(10) . . . . ?
C34 C1 C19 S1B 172(7) . . . . ?
C34 C1 C19 S1 -0.4(10) . . . . ?
C6 C1B C19 C1 4.5(12) . . . . ?
C6 C1B C19 S1B 3.9(15) . . . . ?
C6 C1B C19 S1 -159(5) . . . . ?
C34 S1B C19 C1 -7(6) . . . . ?
C34 S1B C19 C1B -2.2(11) . . . . ?
C34 S1B C19 S1 1.2(5) . . . . ?
C6 S1 C19 C1 -0.3(7) . . . . ?
C6 S1 C19 C1B 18(5) . . . . ?
C6 S1 C19 S1B -1.4(4) . . . . ?
C17 C18 C20 C21 178.2(2) . . . . ?
C18 C20 C21 C22 -175.9(2) . . . . ?
C20 C21 C22 C24 178.7(3) . . . . ?
N1 C16 C23 C27 177.8(3) . . . . ?
C21 C22 C24 C26 -179.0(3) . . . . ?
C22 C24 C26 C28 176.7(3) . . . . ?
C29 C25 C27 C23 -169.1(4) . . . . ?
C16 C23 C27 C25 -66.3(4) . . . . ?
C27 C25 C29 C31 -176.6(6) . . . . ?
C25 C29 C31 C30 -178.5(6) . . . . ?
C32 C30 C31 C29 172.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.063
