# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

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

data_exp_4061
_database_code_depnum_ccdc_archive 'CCDC 1581446'
_audit_update_record             
;
2017-10-23 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Unknown
_chemical_name_common            ?
_chemical_formula_moiety         'C35 H32 N2 O5 S2'
_chemical_formula_sum            'C35 H32 N2 O5 S2'
_chemical_compound_source        Synthesis
_exptl_crystal_recrystallization_method 'Acetonitrile solvent'
_chemical_melting_point          ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            White

_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         624.75

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_int_tables_number      19
_chemical_absolute_configuration 'C9 R and C11 S'

loop_
_symmetry_equiv_pos_as_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                   8.2494(10)
_cell_length_b                   13.4963(14)
_cell_length_c                   27.994(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3116.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11258
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.00
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11414
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_sigmaI/netI    0.2555
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5461
_reflns_number_gt                2121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0051P)²+2.5000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_number_reflns         5461
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2377
_refine_ls_R_factor_gt           0.1015
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
S2 S 0.4650(4) 0.7507(2) 0.33486(11) 0.0544(8) Uani 1 1 d . . .
S1 S 0.7991(4) 0.4888(2) 0.30969(11) 0.0575(8) Uani 1 1 d . . .
O5 O 0.6081(9) 0.7722(4) 0.3624(3) 0.061(2) Uani 1 1 d . . .
O4 O 0.4428(9) 0.7920(5) 0.2882(3) 0.066(2) Uani 1 1 d . . .
O2 O 0.8304(9) 0.3917(4) 0.2907(3) 0.067(2) Uani 1 1 d . . .
O3 O 0.8948(9) 0.5293(5) 0.3490(2) 0.067(2) Uani 1 1 d . . .
O1 O 0.1835(10) 0.4530(6) 0.2136(3) 0.075(3) Uani 1 1 d . . .
N1 N 0.6062(9) 0.4863(5) 0.3279(3) 0.044(2) Uani 1 1 d . . .
N2 N 0.4536(10) 0.6287(5) 0.3282(3) 0.040(2) Uani 1 1 d . . .
C20 C 0.5146(14) 0.4655(7) 0.4382(3) 0.044(3) Uani 1 1 d . . .
C6 C 0.3182(13) 0.5843(8) 0.1738(4) 0.047(3) Uani 1 1 d . . .
C23 C 0.8323(13) 0.6719(8) 0.2685(4) 0.058(3) Uani 1 1 d . . .
H23 H 0.8268 0.6961 0.2996 0.070 Uiso 1 1 calc R . .
C12 C 0.4431(13) 0.5188(7) 0.3995(4) 0.046(3) Uani 1 1 d . . .
C11 C 0.5488(13) 0.5647(7) 0.3613(4) 0.048(3) Uani 1 1 d . . .
H11 H 0.6399 0.6010 0.3753 0.058 Uiso 1 1 calc R . .
C9 C 0.4276(15) 0.5829(7) 0.2810(4) 0.059(3) Uani 1 1 d . . .
H9 H 0.4977 0.6131 0.2568 0.070 Uiso 1 1 calc R . .
C7 C 0.2435(14) 0.5377(8) 0.2144(4) 0.052(3) Uani 1 1 d . . .
C22 C 0.8145(13) 0.5714(7) 0.2600(4) 0.047(3) Uani 1 1 d . . .
C29 C 0.3038(15) 0.7822(7) 0.3682(4) 0.049(3) Uani 1 1 d . . .
C24 C 0.8572(13) 0.7336(8) 0.2322(4) 0.058(3) Uani 1 1 d . . .
H24 H 0.8788 0.8002 0.2380 0.070 Uiso 1 1 calc R . .
C15 C 0.2438(16) 0.4264(8) 0.4701(4) 0.064(4) Uani 1 1 d . . .
H15 H 0.1778 0.3965 0.4928 0.077 Uiso 1 1 calc R . .
C27 C 0.8104(13) 0.5326(8) 0.2163(3) 0.055(3) Uani 1 1 d . . .
H27 H 0.7996 0.4647 0.2116 0.066 Uiso 1 1 calc R . .
C25 C 0.8509(13) 0.6979(9) 0.1854(4) 0.058(3) Uani 1 1 d . . .
C31 C 0.0170(15) 0.8190(7) 0.3768(4) 0.059(3) Uani 1 1 d . . .
H31 H -0.0827 0.8262 0.3617 0.071 Uiso 1 1 calc R . .
C2 C 0.4026(17) 0.7267(8) 0.1320(4) 0.076(4) Uani 1 1 d . . .
H2 H 0.4206 0.7947 0.1314 0.092 Uiso 1 1 calc R . .
C13 C 0.2771(14) 0.5241(8) 0.3977(3) 0.056(3) Uani 1 1 d . . .
H13 H 0.2281 0.5582 0.3727 0.067 Uiso 1 1 calc R . .
C10 C 0.4804(12) 0.4766(7) 0.2920(3) 0.048(3) Uani 1 1 d . . .
H10A H 0.3901 0.4381 0.3042 0.057 Uiso 1 1 calc R . .
H10B H 0.5221 0.4445 0.2636 0.057 Uiso 1 1 calc R . .
C5 C 0.3677(16) 0.5281(8) 0.1351(4) 0.077(4) Uani 1 1 d . . .
H5 H 0.3546 0.4597 0.1361 0.092 Uiso 1 1 calc R . .
C30 C 0.1567(16) 0.7958(8) 0.3490(4) 0.067(4) Uani 1 1 d . . .
H30 H 0.1453 0.7899 0.3161 0.081 Uiso 1 1 calc R . .
C8 C 0.2487(12) 0.5856(8) 0.2656(4) 0.054(3) Uani 1 1 d . . .
H8A H 0.2094 0.6533 0.2646 0.065 Uiso 1 1 calc R . .
H8B H 0.1821 0.5481 0.2877 0.065 Uiso 1 1 calc R . .
C1 C 0.3311(14) 0.6864(8) 0.1703(4) 0.064(3) Uani 1 1 d . . .
H1 H 0.2903 0.7267 0.1944 0.077 Uiso 1 1 calc R . .
C26 C 0.8231(15) 0.5985(7) 0.1776(4) 0.065(4) Uani 1 1 d . . .
H26 H 0.8128 0.5749 0.1465 0.078 Uiso 1 1 calc R . .
C33 C 0.1753(18) 0.8229(10) 0.4465(4) 0.080(4) Uani 1 1 d . . .
H33 H 0.1882 0.8333 0.4791 0.096 Uiso 1 1 calc R . .
C14 C 0.1809(14) 0.4802(9) 0.4321(4) 0.069(4) Uani 1 1 d . . .
H14 H 0.0690 0.4870 0.4297 0.083 Uiso 1 1 calc R . .
C21 C 0.4123(16) 0.4199(8) 0.4719(4) 0.059(3) Uani 1 1 d . . .
C16 C 0.4818(18) 0.3674(9) 0.5113(4) 0.076(4) Uani 1 1 d . . .
H16 H 0.4162 0.3371 0.5340 0.092 Uiso 1 1 calc R . .
C34 C 0.3131(18) 0.7986(9) 0.4182(4) 0.090(5) Uani 1 1 d . . .
H34 H 0.4135 0.7933 0.4331 0.108 Uiso 1 1 calc R . .
C3 C 0.4493(17) 0.6711(10) 0.0943(5) 0.088(5) Uani 1 1 d . . .
H3 H 0.4913 0.7015 0.0671 0.105 Uiso 1 1 calc R . .
C28 C 0.8722(17) 0.7704(8) 0.1429(4) 0.094(5) Uani 1 1 d . . .
H28A H 0.9588 0.7477 0.1228 0.141 Uiso 1 1 calc R . .
H28B H 0.8976 0.8352 0.1549 0.141 Uiso 1 1 calc R . .
H28C H 0.7735 0.7732 0.1248 0.141 Uiso 1 1 calc R . .
C19 C 0.6807(16) 0.4569(8) 0.4430(4) 0.063(4) Uani 1 1 d . . .
H19 H 0.7474 0.4853 0.4199 0.075 Uiso 1 1 calc R . .
C32 C 0.0268(19) 0.8312(9) 0.4270(5) 0.077(4) Uani 1 1 d . . .
C35 C -0.1131(18) 0.8534(10) 0.4546(5) 0.126(7) Uani 1 1 d . . .
H35A H -0.0993 0.8282 0.4864 0.189 Uiso 1 1 calc R . .
H35B H -0.2064 0.8232 0.4402 0.189 Uiso 1 1 calc R . .
H35C H -0.1281 0.9239 0.4559 0.189 Uiso 1 1 calc R . .
C17 C 0.6439(19) 0.3629(9) 0.5147(4) 0.083(5) Uani 1 1 d . . .
H17 H 0.6902 0.3292 0.5403 0.100 Uiso 1 1 calc R . .
C4 C 0.4349(17) 0.5701(10) 0.0959(4) 0.087(5) Uani 1 1 d . . .
H4 H 0.4704 0.5312 0.0705 0.104 Uiso 1 1 calc R . .
C18 C 0.7484(17) 0.4088(10) 0.4798(4) 0.090(5) Uani 1 1 d . . .
H18 H 0.8605 0.4052 0.4828 0.108 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
S2 O4 1.431(7) . ?
S2 O5 1.440(7) . ?
S2 N2 1.660(7) . ?
S2 C29 1.680(12) . ?
S1 O2 1.438(7) . ?
S1 O3 1.461(7) . ?
S1 N1 1.671(8) . ?
S1 C22 1.788(10) . ?
O1 C7 1.245(12) . ?
N1 C10 1.450(10) . ?
N1 C11 1.489(11) . ?
N2 C9 1.474(12) . ?
N2 C11 1.489(11) . ?
C20 C19 1.382(14) . ?
C20 C21 1.406(14) . ?
C20 C12 1.430(13) . ?
C6 C5 1.384(13) . ?
C6 C1 1.385(13) . ?
C6 C7 1.438(14) . ?
C23 C24 1.330(12) . ?
C23 C22 1.385(13) . ?
C23 H23 0.9300 . ?
C12 C13 1.372(13) . ?
C12 C11 1.513(13) . ?
C11 H11 0.9800 . ?
C9 C10 1.530(12) . ?
C9 C8 1.539(14) . ?
C9 H9 0.9800 . ?
C7 C8 1.573(14) . ?
C22 C27 1.330(12) . ?
C29 C30 1.339(14) . ?
C29 C34 1.417(14) . ?
C24 C25 1.398(13) . ?
C24 H24 0.9300 . ?
C15 C14 1.388(13) . ?
C15 C21 1.394(14) . ?
C15 H15 0.9300 . ?
C27 C26 1.406(12) . ?
C27 H27 0.9300 . ?
C25 C26 1.378(14) . ?
C25 C28 1.549(12) . ?
C31 C32 1.416(15) . ?
C31 C30 1.425(14) . ?
C31 H31 0.9300 . ?
C2 C1 1.340(13) . ?
C2 C3 1.352(14) . ?
C2 H2 0.9300 . ?
C13 C14 1.382(12) . ?
C13 H13 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C5 C4 1.355(14) . ?
C5 H5 0.9300 . ?
C30 H30 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C1 H1 0.9300 . ?
C26 H26 0.9300 . ?
C33 C32 1.346(16) . ?
C33 C34 1.425(17) . ?
C33 H33 0.9300 . ?
C14 H14 0.9300 . ?
C21 C16 1.431(15) . ?
C16 C17 1.342(15) . ?
C16 H16 0.9300 . ?
C34 H34 0.9300 . ?
C3 C4 1.368(15) . ?
C3 H3 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C19 C18 1.341(14) . ?
C19 H19 0.9300 . ?
C32 C35 1.421(17) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C17 C18 1.443(15) . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
C18 H18 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S2 O5 121.1(5) . . ?
O4 S2 N2 106.1(4) . . ?
O5 S2 N2 107.8(4) . . ?
O4 S2 C29 108.0(5) . . ?
O5 S2 C29 107.5(5) . . ?
N2 S2 C29 105.6(5) . . ?
O2 S1 O3 121.5(5) . . ?
O2 S1 N1 105.4(4) . . ?
O3 S1 N1 107.1(4) . . ?
O2 S1 C22 105.5(5) . . ?
O3 S1 C22 108.3(4) . . ?
N1 S1 C22 108.5(4) . . ?
C10 N1 C11 105.7(7) . . ?
C10 N1 S1 118.2(6) . . ?
C11 N1 S1 118.6(7) . . ?
C9 N2 C11 113.0(7) . . ?
C9 N2 S2 121.6(6) . . ?
C11 N2 S2 118.5(7) . . ?
C19 C20 C21 119.6(11) . . ?
C19 C20 C12 121.6(10) . . ?
C21 C20 C12 118.8(11) . . ?
C5 C6 C1 117.9(10) . . ?
C5 C6 C7 120.3(10) . . ?
C1 C6 C7 121.6(10) . . ?
C24 C23 C22 119.9(10) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C13 C12 C20 117.7(10) . . ?
C13 C12 C11 121.9(10) . . ?
C20 C12 C11 120.3(10) . . ?
N2 C11 N1 101.0(7) . . ?
N2 C11 C12 111.9(9) . . ?
N1 C11 C12 109.6(8) . . ?
N2 C11 H11 111.3 . . ?
N1 C11 H11 111.3 . . ?
C12 C11 H11 111.3 . . ?
N2 C9 C10 99.9(8) . . ?
N2 C9 C8 112.4(9) . . ?
C10 C9 C8 110.6(9) . . ?
N2 C9 H9 111.2 . . ?
C10 C9 H9 111.2 . . ?
C8 C9 H9 111.2 . . ?
O1 C7 C6 124.0(11) . . ?
O1 C7 C8 113.8(11) . . ?
C6 C7 C8 121.9(9) . . ?
C27 C22 C23 123.2(10) . . ?
C27 C22 S1 117.9(8) . . ?
C23 C22 S1 118.9(9) . . ?
C30 C29 C34 115.1(12) . . ?
C30 C29 S2 121.9(9) . . ?
C34 C29 S2 123.0(11) . . ?
C23 C24 C25 119.7(10) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C14 C15 C21 115.7(12) . . ?
C14 C15 H15 122.2 . . ?
C21 C15 H15 122.2 . . ?
C22 C27 C26 117.1(9) . . ?
C22 C27 H27 121.4 . . ?
C26 C27 H27 121.4 . . ?
C26 C25 C24 119.3(10) . . ?
C26 C25 C28 120.9(11) . . ?
C24 C25 C28 119.8(10) . . ?
C32 C31 C30 121.4(12) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C1 C2 C3 121.7(10) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C12 C13 C14 121.7(11) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
N1 C10 C9 105.0(8) . . ?
N1 C10 H10A 110.8 . . ?
C9 C10 H10A 110.8 . . ?
N1 C10 H10B 110.8 . . ?
C9 C10 H10B 110.8 . . ?
H10A C10 H10B 108.8 . . ?
C4 C5 C6 121.7(11) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C29 C30 C31 122.9(11) . . ?
C29 C30 H30 118.5 . . ?
C31 C30 H30 118.5 . . ?
C9 C8 C7 105.8(8) . . ?
C9 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
C9 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
C2 C1 C6 119.6(11) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C25 C26 C27 120.5(10) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C32 C33 C34 121.3(12) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C13 C14 C15 122.9(12) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C15 C21 C20 123.2(12) . . ?
C15 C21 C16 117.3(13) . . ?
C20 C21 C16 119.5(12) . . ?
C17 C16 C21 118.5(12) . . ?
C17 C16 H16 120.7 . . ?
C21 C16 H16 120.7 . . ?
C29 C34 C33 122.8(13) . . ?
C29 C34 H34 118.6 . . ?
C33 C34 H34 118.6 . . ?
C2 C3 C4 120.1(12) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
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 . . ?
C18 C19 C20 121.9(12) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C33 C32 C31 116.4(13) . . ?
C33 C32 C35 122.4(14) . . ?
C31 C32 C35 121.2(14) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C16 C17 C18 121.8(12) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C5 C4 C3 118.6(12) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C19 C18 C17 118.7(13) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.076
