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

 
data_9
 
_audit_creation_method            SHELXL-2014/6
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C25.50 H37 N O4 S0.50' 
_chemical_formula_weight          437.59

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       triclinic
_space_group_IT_number            1
_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'
 
_cell_length_a                    5.4174(5)
_cell_length_b                    9.3296(9)
_cell_length_c                    24.033(2)
_cell_angle_alpha                 95.858(2)
_cell_angle_beta                  92.994(2)
_cell_angle_gamma                 93.330(2)
_cell_volume                      1204.2(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     296(2)
_cell_measurement_reflns_used     8414 
_cell_measurement_theta_min       2.20
_cell_measurement_theta_max       27.19
 
_exptl_crystal_description        'PLATE' 
_exptl_crystal_colour             'COLORLESS'
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.207          
_exptl_crystal_F_000              474
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.350
_exptl_crystal_size_mid           0.150
_exptl_crystal_size_min           0.040
_exptl_absorpt_coefficient_mu     0.122
_shelx_estimated_absorpt_T_min    0.959
_shelx_estimated_absorpt_T_max    0.995
_exptl_absorpt_correction_type    Multi-Scan' 
_exptl_absorpt_correction_T_min   0.978
_exptl_absorpt_correction_T_max   0.995 
_exptl_absorpt_process_details    'Multi-scan absorbtion correction' 
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       296(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             40246
_diffrn_reflns_av_unetI/netI      0.0599
_diffrn_reflns_av_R_equivalents   0.0612
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          4.233
_diffrn_reflns_theta_max          27.598
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.992
_diffrn_measured_fraction_theta_full  0.996
_diffrn_reflns_Laue_measured_fraction_max    0.992
_diffrn_reflns_Laue_measured_fraction_full   0.996
_diffrn_reflns_point_group_measured_fraction_max   0.736
_diffrn_reflns_point_group_measured_fraction_full  0.760
_reflns_number_total              8197
_reflns_number_gt                 6465
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.483
_reflns_Friedel_fraction_max      0.480
_reflns_Friedel_fraction_full     0.525
 
_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-2013 (Sheldrick, 2013)'
_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)+(0.0675P)²+1.6545P] 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 1871 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.08(10)
_chemical_absolute_configuration  unk
_refine_ls_number_reflns          8197
_refine_ls_number_parameters      520
_refine_ls_number_restraints      9
_refine_ls_R_factor_all           0.0918
_refine_ls_R_factor_gt            0.0676
_refine_ls_wR_factor_ref          0.1700
_refine_ls_wR_factor_gt           0.1557
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.053
_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 0.2260(2) 0.42864(19) 0.51297(8) 0.0326(4) Uani 1 1 d . . . . .
O2' O 0.5267(5) 0.2260(4) 0.74926(15) 0.0151(7) Uani 1 1 d . . . . .
O3' O 0.6280(6) -0.0607(4) 0.72165(16) 0.0168(8) Uani 1 1 d . . . . .
O4' O 0.7436(5) 0.0893(4) 0.61811(15) 0.0154(7) Uani 1 1 d . . . . .
O29 O 0.4421(7) -0.2806(4) 0.69578(18) 0.0264(9) Uani 1 1 d . . . . .
O5' O 0.2253(6) 0.0922(4) 0.57959(16) 0.0213(8) Uani 1 1 d . . . . .
H5' H 0.0860 0.0721 0.5894 0.032 Uiso 1 1 calc R U . . .
O2 O 1.1148(6) 0.3981(4) 0.70890(16) 0.0212(8) Uani 1 1 d . . . . .
O4 O 0.9123(7) 0.7205(4) 0.58884(19) 0.0263(9) Uani 1 1 d . . . . .
O15 O 0.1573(6) 0.1246(4) 0.76807(15) 0.0175(8) Uani 1 1 d . . . . .
C15 C 0.3244(8) 0.2153(6) 0.7799(2) 0.0150(10) Uani 1 1 d . . . . .
N1 N 0.7752(6) 0.3364(4) 0.64754(18) 0.0121(8) Uani 1 1 d . . . . .
N3 N 1.0019(7) 0.5541(4) 0.64741(19) 0.0158(9) Uani 1 1 d . . . . .
H3 H 1.1246 0.6120 0.6610 0.019 Uiso 1 1 calc R U . . .
C28 C -0.9043(13) 1.2859(8) 1.2693(3) 0.0403(16) Uani 1 1 d . . . . .
H28A H -0.7765 1.2714 1.2971 0.060 Uiso 1 1 calc R U . . .
H28B H -1.0583 1.2965 1.2869 0.060 Uiso 1 1 calc R U . . .
H28C H -0.8612 1.3715 1.2520 0.060 Uiso 1 1 calc R U . . .
C27 C -0.9306(12) 1.1570(7) 1.2252(3) 0.0361(15) Uani 1 1 d . . . . .
H27A H -0.9840 1.0723 1.2428 0.043 Uiso 1 1 calc R U . . .
H27B H -1.0593 1.1732 1.1974 0.043 Uiso 1 1 calc R U . . .
C26 C -0.6958(9) 1.1268(6) 1.1960(2) 0.0236(12) Uani 1 1 d . . . . .
H26A H -0.5682 1.1079 1.2236 0.028 Uiso 1 1 calc R U . . .
H26B H -0.6400 1.2123 1.1792 0.028 Uiso 1 1 calc R U . . .
C25 C -0.7270(9) 0.9997(6) 1.1508(2) 0.0218(11) Uani 1 1 d . . . . .
H25A H -0.7879 0.9151 1.1675 0.026 Uiso 1 1 calc R U . . .
H25B H -0.8517 1.0200 1.1228 0.026 Uiso 1 1 calc R U . . .
C24 C -0.4922(9) 0.9652(6) 1.1222(2) 0.0195(11) Uani 1 1 d . . . . .
H24A H -0.3692 0.9415 1.1500 0.023 Uiso 1 1 calc R U . . .
H24B H -0.4282 1.0506 1.1065 0.023 Uiso 1 1 calc R U . . .
C23 C -0.5277(9) 0.8407(6) 1.0757(2) 0.0190(11) Uani 1 1 d . . . . .
H23A H -0.5948 0.7559 1.0913 0.023 Uiso 1 1 calc R U . . .
H23B H -0.6484 0.8652 1.0476 0.023 Uiso 1 1 calc R U . . .
C22 C -0.2911(8) 0.8038(6) 1.0475(2) 0.0185(11) Uani 1 1 d . . . . .
H22A H -0.1712 0.7778 1.0756 0.022 Uiso 1 1 calc R U . . .
H22B H -0.2225 0.8891 1.0325 0.022 Uiso 1 1 calc R U . . .
C21 C -0.3276(8) 0.6804(6) 1.0004(2) 0.0168(10) Uani 1 1 d . . . . .
H21A H -0.3966 0.5951 1.0154 0.020 Uiso 1 1 calc R U . . .
H21B H -0.4466 0.7064 0.9722 0.020 Uiso 1 1 calc R U . . .
C20 C -0.0900(9) 0.6438(6) 0.9726(2) 0.0174(10) Uani 1 1 d . . . . .
H20A H 0.0293 0.6187 1.0010 0.021 Uiso 1 1 calc R U . . .
H20B H -0.0217 0.7292 0.9576 0.021 Uiso 1 1 calc R U . . .
C19 C -0.1221(8) 0.5204(6) 0.9258(2) 0.0172(10) Uani 1 1 d . . . . .
H19A H -0.2372 0.5466 0.8968 0.021 Uiso 1 1 calc R U . . .
H19B H -0.1944 0.4356 0.9405 0.021 Uiso 1 1 calc R U . . .
C18 C 0.1201(8) 0.4824(6) 0.8995(2) 0.0172(11) Uani 1 1 d . . . . .
H18A H 0.1914 0.5674 0.8847 0.021 Uiso 1 1 calc R U . . .
H18B H 0.2355 0.4576 0.9287 0.021 Uiso 1 1 calc R U . . .
C17 C 0.0935(8) 0.3592(6) 0.8532(2) 0.0191(11) Uani 1 1 d . . . . .
H17A H -0.0214 0.3830 0.8237 0.023 Uiso 1 1 calc R U . . .
H17B H 0.0257 0.2731 0.8677 0.023 Uiso 1 1 calc R U . . .
C16 C 0.3416(9) 0.3290(6) 0.8288(2) 0.0199(11) Uani 1 1 d . . . . .
H16A H 0.4146 0.4178 0.8172 0.024 Uiso 1 1 calc R U . . .
H16B H 0.4518 0.2992 0.8580 0.024 Uiso 1 1 calc R U . . .
C2' C 0.5006(8) 0.1609(5) 0.6923(2) 0.0132(10) Uani 1 1 d . . . . .
H2' H 0.3674 0.2047 0.6721 0.016 Uiso 1 1 calc R U . . .
C3' C 0.4673(8) -0.0027(5) 0.6806(2) 0.0144(10) Uani 1 1 d . . . . .
H3' H 0.2941 -0.0382 0.6820 0.017 Uiso 1 1 calc R U . . .
C29 C 0.5936(8) -0.2039(6) 0.7253(2) 0.0168(10) Uani 1 1 d . . . . .
C30 C 0.7689(9) -0.2541(6) 0.7691(2) 0.0210(11) Uani 1 1 d . . . . .
H30A H 0.9282 -0.2668 0.7532 0.025 Uiso 1 1 calc R U . . .
H30B H 0.7057 -0.3476 0.7784 0.025 Uiso 1 1 calc R U . . .
C31 C 0.8069(8) -0.1512(6) 0.8227(2) 0.0176(11) Uani 1 1 d . . . . .
H31A H 0.8807 -0.0597 0.8138 0.021 Uiso 1 1 calc R U . . .
H31B H 0.9225 -0.1908 0.8483 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5653(8) -0.1239(6) 0.8523(2) 0.0181(11) Uani 1 1 d . . . . .
H32A H 0.4431 -0.0944 0.8255 0.022 Uiso 1 1 calc R U . . .
H32B H 0.5011 -0.2133 0.8650 0.022 Uiso 1 1 calc R U . . .
C33 C 0.6017(8) -0.0086(6) 0.9020(2) 0.0178(11) Uani 1 1 d . . . . .
H33A H 0.7165 -0.0411 0.9297 0.021 Uiso 1 1 calc R U . . .
H33B H 0.6763 0.0788 0.8896 0.021 Uiso 1 1 calc R U . . .
C34 C 0.3640(9) 0.0268(6) 0.9296(2) 0.0187(11) Uani 1 1 d . . . . .
H34A H 0.2949 -0.0588 0.9443 0.022 Uiso 1 1 calc R U . . .
H34B H 0.2450 0.0535 0.9015 0.022 Uiso 1 1 calc R U . . .
C35 C 0.4019(8) 0.1492(6) 0.9769(2) 0.0184(11) Uani 1 1 d . . . . .
H35A H 0.4717 0.2344 0.9620 0.022 Uiso 1 1 calc R U . . .
H35B H 0.5211 0.1222 1.0049 0.022 Uiso 1 1 calc R U . . .
C36 C 0.1638(8) 0.1871(6) 1.0053(2) 0.0176(11) Uani 1 1 d . . . . .
H36A H 0.0436 0.2124 0.9772 0.021 Uiso 1 1 calc R U . . .
H36B H 0.0955 0.1023 1.0207 0.021 Uiso 1 1 calc R U . . .
C37 C 0.2011(9) 0.3107(6) 1.0517(2) 0.0191(11) Uani 1 1 d . . . . .
H37A H 0.2695 0.3954 1.0362 0.023 Uiso 1 1 calc R U . . .
H37B H 0.3216 0.2853 1.0798 0.023 Uiso 1 1 calc R U . . .
C38 C -0.0342(8) 0.3490(6) 1.0802(2) 0.0199(11) Uani 1 1 d . . . . .
H38A H -0.1023 0.2647 1.0960 0.024 Uiso 1 1 calc R U . . .
H38B H -0.1553 0.3742 1.0523 0.024 Uiso 1 1 calc R U . . .
C39 C 0.0070(8) 0.4739(6) 1.1266(2) 0.0197(11) Uani 1 1 d . . . . .
H39A H 0.0703 0.5589 1.1104 0.024 Uiso 1 1 calc R U . . .
H39B H 0.1323 0.4499 1.1538 0.024 Uiso 1 1 calc R U . . .
C40 C -0.2257(9) 0.5107(6) 1.1569(2) 0.0221(12) Uani 1 1 d . . . . .
H40A H -0.3526 0.5326 1.1296 0.027 Uiso 1 1 calc R U . . .
H40B H -0.2867 0.4267 1.1739 0.027 Uiso 1 1 calc R U . . .
C41 C -0.1839(9) 0.6381(6) 1.2020(3) 0.0260(13) Uani 1 1 d . . . . .
H41A H -0.0559 0.6168 1.2292 0.031 Uiso 1 1 calc R U . . .
H41B H -0.1251 0.7225 1.1850 0.031 Uiso 1 1 calc R U . . .
C42 C -0.4166(11) 0.6724(7) 1.2323(3) 0.0350(15) Uani 1 1 d . . . . .
H42A H -0.5443 0.6934 1.2057 0.052 Uiso 1 1 calc R U . . .
H42B H -0.3806 0.7546 1.2596 0.052 Uiso 1 1 calc R U . . .
H42C H -0.4715 0.5908 1.2508 0.052 Uiso 1 1 calc R U . . .
C4' C 0.5598(8) -0.0290(5) 0.6223(2) 0.0153(10) Uani 1 1 d . . . . .
H4' H 0.6415 -0.1202 0.6191 0.018 Uiso 1 1 calc R U . . .
C5' C 0.3610(8) -0.0337(6) 0.5755(2) 0.0181(11) Uani 1 1 d . . . . .
H5'1 H 0.4371 -0.0431 0.5398 0.022 Uiso 1 1 calc R U . . .
H5'2 H 0.2483 -0.1178 0.5768 0.022 Uiso 1 1 calc R U . . .
C2 C 0.9743(8) 0.4284(5) 0.6713(2) 0.0151(10) Uani 1 1 d . . . . .
C4 C 0.8591(8) 0.6015(5) 0.6043(2) 0.0182(11) Uani 1 1 d . . . . .
C5 C 0.6560(8) 0.4999(6) 0.5811(2) 0.0167(11) Uani 1 1 d . . . . .
C6 C 0.6234(8) 0.3735(5) 0.6034(2) 0.0146(10) Uani 1 1 d . . . . .
H6 H 0.4941 0.3085 0.5886 0.018 Uiso 1 1 calc R U . . .
C7 C 0.4996(9) 0.5326(6) 0.5329(2) 0.0199(11) Uani 1 1 d . . . . .
C14 C 0.1780(11) 0.5197(8) 0.4547(3) 0.0374(17) Uani 1 1 d . . . . .
C9 C 0.3656(13) 0.6252(8) 0.4504(3) 0.0399(16) Uani 1 1 d . . . . .
C8 C 0.5508(10) 0.6366(7) 0.4961(2) 0.0265(12) Uani 1 1 d . . . . .
H8 H 0.6859 0.7037 0.5006 0.032 Uiso 1 1 calc R U . . .
C10 C 0.3605(19) 0.7064(11) 0.4043(4) 0.066(3) Uani 1 1 d . . . . .
H10 H 0.4860 0.7769 0.4010 0.079 Uiso 1 1 calc R U . . .
C11 C 0.172(2) 0.6813(12) 0.3646(4) 0.078(3) Uani 1 1 d . . . . .
H11 H 0.1689 0.7347 0.3340 0.094 Uiso 1 1 calc R U . . .
C12 C -0.0184(19) 0.5770(13) 0.3691(3) 0.072(3) Uani 1 1 d . . . . .
H12 H -0.1480 0.5636 0.3418 0.086 Uiso 1 1 calc R U . . .
C13 C -0.0189(15) 0.4919(11) 0.4135(3) 0.059(3) Uani 1 1 d . . . . .
H13 H -0.1434 0.4202 0.4159 0.071 Uiso 1 1 calc R U . . .
C1S C 0.8451(13) 0.0053(8) 0.3672(3) 0.118(5) Uiso 1 1 d G U . . .
H1S H 0.9314 -0.0438 0.3396 0.141 Uiso 1 1 calc R U . . .
C2S C 0.6317(12) 0.0719(8) 0.3527(2) 0.061(2) Uiso 1 1 d G U . . .
H2S H 0.5752 0.0675 0.3153 0.073 Uiso 1 1 calc R U . . .
C3S C 0.5026(11) 0.1453(8) 0.3940(3) 0.093(3) Uiso 1 1 d G U . . .
H3S H 0.3598 0.1899 0.3842 0.112 Uiso 1 1 calc R U . . .
C4S C 0.5869(12) 0.1519(8) 0.4499(3) 0.106(4) Uiso 1 1 d G U . . .
H4S H 0.5006 0.2010 0.4775 0.127 Uiso 1 1 calc R U . . .
C5S C 0.8004(12) 0.0853(8) 0.4644(2) 0.060(2) Uiso 1 1 d G U . . .
H5S H 0.8568 0.0897 0.5018 0.072 Uiso 1 1 calc R U . . .
C6S C 0.9294(11) 0.0119(8) 0.4231(3) 0.101(4) Uiso 1 1 d G U . . .
H6S H 1.0722 -0.0327 0.4329 0.121 Uiso 1 1 calc R U . . .
C1' C 0.7438(8) 0.1931(5) 0.6663(2) 0.0136(10) Uani 1 1 d . . . . .
H1' H 0.8818 0.1785 0.6927 0.016 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 C14 1.727(7) . ?
S1 C7 1.741(6) . ?
O2' C15 1.357(6) . ?
O2' C2' 1.437(6) . ?
O3' C29 1.351(6) . ?
O3' C3' 1.449(6) . ?
O4' C1' 1.431(6) . ?
O4' C4' 1.458(6) . ?
O29 C29 1.207(6) . ?
O5' C5' 1.419(6) . ?
O5' H5' 0.8200 . ?
O2 C2 1.217(6) . ?
O4 C4 1.230(6) . ?
O15 C15 1.205(6) . ?
C15 C16 1.496(7) . ?
N1 C6 1.392(6) . ?
N1 C2 1.398(6) . ?
N1 C1' 1.457(6) . ?
N3 C2 1.362(6) . ?
N3 C4 1.385(7) . ?
N3 H3 0.8600 . ?
C28 C27 1.515(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 C26 1.512(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C26 C25 1.519(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C25 C24 1.514(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C24 C23 1.522(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C23 C22 1.521(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C22 C21 1.528(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C21 C20 1.520(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C20 C19 1.522(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C19 C18 1.529(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C18 C17 1.512(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 C16 1.523(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C2' C1' 1.515(6) . ?
C2' C3' 1.523(7) . ?
C2' H2' 0.9800 . ?
C3' C4' 1.513(7) . ?
C3' H3' 0.9800 . ?
C29 C30 1.508(7) . ?
C30 C31 1.524(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.543(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.522(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.517(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.524(7) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.533(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.518(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.522(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.525(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.527(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.523(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.522(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C4' C5' 1.511(6) . ?
C4' H4' 0.9800 . ?
C5' H5'1 0.9700 . ?
C5' H5'2 0.9700 . ?
C4 C5 1.458(7) . ?
C5 C6 1.351(7) . ?
C5 C7 1.468(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.403(8) . ?
C14 C9 1.388(11) . ?
C14 C13 1.410(9) . ?
C9 C10 1.405(10) . ?
C9 C8 1.440(9) . ?
C8 H8 0.9300 . ?
C10 C11 1.355(14) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(14) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1S 0.9300 . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9300 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9300 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9300 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9300 . ?
C6S H6S 0.9300 . ?
C1' H1' 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
C14 S1 C7 91.5(3) . . ?
C15 O2' C2' 116.7(3) . . ?
C29 O3' C3' 115.9(4) . . ?
C1' O4' C4' 110.1(3) . . ?
C5' O5' H5' 109.5 . . ?
O15 C15 O2' 122.8(5) . . ?
O15 C15 C16 126.3(4) . . ?
O2' C15 C16 110.9(4) . . ?
C6 N1 C2 121.6(4) . . ?
C6 N1 C1' 119.9(4) . . ?
C2 N1 C1' 118.2(4) . . ?
C2 N3 C4 128.8(4) . . ?
C2 N3 H3 115.6 . . ?
C4 N3 H3 115.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 C28 114.1(6) . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
C27 C26 C25 113.5(5) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C24 C25 C26 114.3(4) . . ?
C24 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C25 C24 C23 113.8(4) . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C22 C23 C24 114.0(4) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C22 C21 113.9(4) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C20 C21 C22 113.5(4) . . ?
C20 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C21 C20 C19 114.4(4) . . ?
C21 C20 H20A 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C21 C20 H20B 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C20 C19 C18 113.6(4) . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C18 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C17 C18 C19 114.6(4) . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C19 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C18 C17 C16 111.5(4) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C15 C16 C17 113.9(4) . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
O2' C2' C1' 106.8(4) . . ?
O2' C2' C3' 119.4(4) . . ?
C1' C2' C3' 101.9(4) . . ?
O2' C2' H2' 109.4 . . ?
C1' C2' H2' 109.4 . . ?
C3' C2' H2' 109.4 . . ?
O3' C3' C4' 111.4(4) . . ?
O3' C3' C2' 106.4(4) . . ?
C4' C3' C2' 102.2(4) . . ?
O3' C3' H3' 112.1 . . ?
C4' C3' H3' 112.1 . . ?
C2' C3' H3' 112.1 . . ?
O29 C29 O3' 122.7(5) . . ?
O29 C29 C30 125.2(5) . . ?
O3' C29 C30 112.0(4) . . ?
C29 C30 C31 114.1(4) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 113.5(4) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 112.8(4) . . ?
C33 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
C33 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C34 C33 C32 113.8(4) . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 112.9(4) . . ?
C33 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
C33 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C34 C35 C36 113.9(4) . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 113.8(4) . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C35 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 C38 114.2(4) . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 113.4(4) . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38B 108.9 . . ?
C39 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C38 C39 C40 114.1(4) . . ?
C38 C39 H39A 108.7 . . ?
C40 C39 H39A 108.7 . . ?
C38 C39 H39B 108.7 . . ?
C40 C39 H39B 108.7 . . ?
H39A C39 H39B 107.6 . . ?
C41 C40 C39 113.6(4) . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40B 108.8 . . ?
C39 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C42 C41 C40 113.0(5) . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C40 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O4' C4' C5' 110.1(4) . . ?
O4' C4' C3' 105.3(4) . . ?
C5' C4' C3' 114.5(4) . . ?
O4' C4' H4' 108.9 . . ?
C5' C4' H4' 108.9 . . ?
C3' C4' H4' 108.9 . . ?
O5' C5' C4' 111.9(4) . . ?
O5' C5' H5'1 109.2 . . ?
C4' C5' H5'1 109.2 . . ?
O5' C5' H5'2 109.2 . . ?
C4' C5' H5'2 109.2 . . ?
H5'1 C5' H5'2 107.9 . . ?
O2 C2 N3 122.7(4) . . ?
O2 C2 N1 123.4(5) . . ?
N3 C2 N1 113.8(4) . . ?
O4 C4 N3 119.2(4) . . ?
O4 C4 C5 126.3(5) . . ?
N3 C4 C5 114.5(4) . . ?
C6 C5 C4 118.5(4) . . ?
C6 C5 C7 121.3(4) . . ?
C4 C5 C7 120.2(5) . . ?
C5 C6 N1 122.7(4) . . ?
C5 C6 H6 118.6 . . ?
N1 C6 H6 118.6 . . ?
C8 C7 C5 127.3(5) . . ?
C8 C7 S1 112.4(4) . . ?
C5 C7 S1 120.1(4) . . ?
C9 C14 C13 121.4(7) . . ?
C9 C14 S1 112.1(5) . . ?
C13 C14 S1 126.5(7) . . ?
C14 C9 C10 119.7(7) . . ?
C14 C9 C8 113.2(6) . . ?
C10 C9 C8 127.1(8) . . ?
C7 C8 C9 110.8(6) . . ?
C7 C8 H8 124.6 . . ?
C9 C8 H8 124.6 . . ?
C11 C10 C9 119.5(10) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 121.0(9) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.6(8) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C14 116.9(10) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
O4' C1' N1 107.9(4) . . ?
O4' C1' C2' 104.9(4) . . ?
N1 C1' C2' 115.1(4) . . ?
O4' C1' H1' 109.6 . . ?
N1 C1' H1' 109.6 . . ?
C2' C1' H1' 109.6 . . ?
 
_refine_diff_density_max    0.723
_refine_diff_density_min   -0.661
_refine_diff_density_rms    0.069

_shelxl_version_number 2014/6



