# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_b181105a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1885652'
loop_
_audit_author_name
_audit_author_address
'sun '
;Soochow University
China
;
_audit_update_record             
;
2018-12-17 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H29 N3 O5 S'
_chemical_formula_sum            'C35 H29 N3 O5 S'
_chemical_formula_weight         603.67

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                   9.5891(10)
_cell_length_b                   10.8229(14)
_cell_length_c                   27.549(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2859.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    2963
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      26.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   0.3737
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      210(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            10818
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             6563
_reflns_number_gt                4668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.997

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0600P)²+0.9538P] 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 1458 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(9)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         6563
_refine_ls_number_parameters     400
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.95423(15) 0.37603(14) 0.53013(5) 0.0394(4) Uani 1 1 d . . . . .
O1 O 0.5577(4) 0.4015(3) 0.57008(11) 0.0336(8) Uani 1 1 d . . . . .
O2 O 0.6958(4) 0.6967(3) 0.67302(11) 0.0303(8) Uani 1 1 d . . . . .
H2 H 0.7150 0.7621 0.6587 0.045 Uiso 1 1 calc R U . . .
O3 O 0.8061(4) 0.8787(4) 0.61832(12) 0.0402(9) Uani 1 1 d . . . . .
O4 O 0.4489(3) 0.4825(3) 0.67552(13) 0.0356(8) Uani 1 1 d . . . . .
O5 O 0.4081(4) 0.6826(4) 0.68040(17) 0.0564(12) Uani 1 1 d . . . . .
N1 N 0.6309(4) 0.2971(4) 0.63832(13) 0.0258(9) Uani 1 1 d . . . . .
N2 N 0.7094(4) 0.3223(4) 0.68033(14) 0.0269(9) Uani 1 1 d . . . . .
N3 N 0.7763(4) 0.9157(4) 0.53717(15) 0.0323(10) Uani 1 1 d . . . . .
C1 C 0.5607(5) 0.1815(5) 0.63645(18) 0.0279(10) Uani 1 1 d . . . . .
C2 C 0.5726(6) 0.1001(6) 0.6737(2) 0.0502(16) Uani 1 1 d . . . . .
H2A H 0.6301 0.1187 0.7004 0.060 Uiso 1 1 calc R U . . .
C3 C 0.5006(7) -0.0095(6) 0.6725(3) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.5119 -0.0668 0.6978 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4128(5) -0.0364(5) 0.6349(2) 0.0410(13) Uani 1 1 d . . . . .
H4 H 0.3599 -0.1096 0.6351 0.049 Uiso 1 1 calc R U . . .
C5 C 0.4030(6) 0.0439(6) 0.5974(2) 0.0441(14) Uani 1 1 d . . . . .
H5 H 0.3458 0.0240 0.5708 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4753(6) 0.1545(5) 0.59724(19) 0.0399(13) Uani 1 1 d . . . . .
H6 H 0.4668 0.2100 0.5712 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6195(4) 0.3957(5) 0.60907(15) 0.0242(10) Uani 1 1 d . . . . .
C9 C 0.7513(4) 0.4335(4) 0.67862(15) 0.0222(10) Uani 1 1 d . . . . .
C10 C 0.8399(4) 0.4810(5) 0.71767(15) 0.0238(10) Uani 1 1 d . . . . .
C11 C 0.8301(6) 0.4271(6) 0.76322(17) 0.0446(15) Uani 1 1 d . . . . .
H11 H 0.7610 0.3676 0.7694 0.054 Uiso 1 1 calc R U . . .
C12 C 0.9213(8) 0.4607(8) 0.7994(2) 0.072(2) Uani 1 1 d . . . . .
H12 H 0.9179 0.4197 0.8294 0.086 Uiso 1 1 calc R U . . .
C13 C 1.0168(7) 0.5528(8) 0.7923(2) 0.060(2) Uani 1 1 d . . . . .
H13 H 1.0753 0.5777 0.8179 0.072 Uiso 1 1 calc R U . . .
C14 C 0.9386(5) 0.5729(5) 0.71070(17) 0.0317(12) Uani 1 1 d . . . . .
H14 H 0.9456 0.6118 0.6803 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0269(5) 0.6082(6) 0.7480(2) 0.0412(13) Uani 1 1 d . . . . .
H15 H 1.0937 0.6703 0.7427 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7048(4) 0.5001(4) 0.63229(15) 0.0223(10) Uani 1 1 d . . . . .
C17 C 0.8257(4) 0.5234(4) 0.59688(15) 0.0213(10) Uani 1 1 d . . . . .
C18 C 0.9266(4) 0.4219(4) 0.58958(15) 0.0238(10) Uani 1 1 d . . . . .
C19 C 1.0082(5) 0.3533(5) 0.62026(18) 0.0308(12) Uani 1 1 d . . . . .
H19 H 1.0084 0.3628 0.6542 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0929(5) 0.2659(5) 0.5950(2) 0.0401(13) Uani 1 1 d . . . . .
H20 H 1.1552 0.2117 0.6106 0.048 Uiso 1 1 calc R U . . .
C21 C 1.0739(6) 0.2694(5) 0.54620(19) 0.0388(13) Uani 1 1 d . . . . .
H21 H 1.1216 0.2186 0.5241 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8279(4) 0.6207(5) 0.56860(15) 0.0242(10) Uani 1 1 d . . . . .
H22 H 0.9076 0.6312 0.5492 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7161(5) 0.7173(5) 0.56403(15) 0.0247(10) Uani 1 1 d . . . . .
C24 C 0.6856(5) 0.7344(5) 0.51011(15) 0.0256(11) Uani 1 1 d . . . . .
C25 C 0.6351(5) 0.6525(5) 0.47732(17) 0.0323(12) Uani 1 1 d . . . . .
H25 H 0.6063 0.5731 0.4868 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6272(5) 0.6904(6) 0.42847(17) 0.0402(14) Uani 1 1 d . . . . .
H26 H 0.5934 0.6358 0.4047 0.048 Uiso 1 1 calc R U . . .
C27 C 0.6691(6) 0.8071(7) 0.41573(19) 0.0477(17) Uani 1 1 d . . . . .
H27 H 0.6621 0.8314 0.3831 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7202(5) 0.8886(6) 0.44864(18) 0.0404(14) Uani 1 1 d . . . . .
H28 H 0.7502 0.9677 0.4392 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7267(4) 0.8512(5) 0.49650(18) 0.0307(12) Uani 1 1 d . . . . .
C30 C 0.7709(5) 0.8452(5) 0.57726(18) 0.0296(11) Uani 1 1 d . . . . .
C31 C 0.8201(6) 1.0431(5) 0.5370(2) 0.0455(14) Uani 1 1 d . . . . .
H31A H 0.7387 1.0963 0.5369 0.068 Uiso 1 1 calc R U . . .
H31B H 0.8757 1.0591 0.5083 0.068 Uiso 1 1 calc R U . . .
H31C H 0.8753 1.0596 0.5658 0.068 Uiso 1 1 calc R U . . .
C32 C 0.5851(4) 0.6812(5) 0.59312(16) 0.0240(10) Uani 1 1 d . . . . .
H32A H 0.5293 0.7555 0.5992 0.029 Uiso 1 1 calc R U . . .
H32B H 0.5285 0.6243 0.5737 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6206(4) 0.6196(5) 0.64191(15) 0.0251(10) Uani 1 1 d . . . . .
C34 C 0.4788(5) 0.5982(5) 0.66825(16) 0.0274(11) Uani 1 1 d . . . . .
C35 C 0.3164(5) 0.4574(6) 0.7000(2) 0.0444(15) Uani 1 1 d . . . . .
H35A H 0.2384 0.4800 0.6788 0.053 Uiso 1 1 calc R U . . .
H35B H 0.3098 0.5067 0.7298 0.053 Uiso 1 1 calc R U . . .
C36 C 0.3093(6) 0.3247(6) 0.7119(2) 0.0533(17) Uani 1 1 d . . . . .
H36A H 0.3075 0.2768 0.6822 0.080 Uiso 1 1 calc R U . . .
H36B H 0.2254 0.3084 0.7305 0.080 Uiso 1 1 calc R U . . .
H36C H 0.3905 0.3017 0.7309 0.080 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 C21 1.686(6) . ?
S1 C18 1.732(4) . ?
O1 C7 1.228(5) . ?
O2 C33 1.397(6) . ?
O2 H2 0.8300 . ?
O3 C30 1.235(6) . ?
O4 C34 1.301(6) . ?
O4 C35 1.464(6) . ?
O5 C34 1.185(6) . ?
N1 C7 1.342(6) . ?
N1 N2 1.407(5) . ?
N1 C1 1.422(6) . ?
N2 C9 1.269(6) . ?
N3 C30 1.343(6) . ?
N3 C29 1.403(7) . ?
N3 C31 1.442(7) . ?
C1 C2 1.358(7) . ?
C1 C6 1.386(7) . ?
C2 C3 1.373(8) . ?
C2 H2A 0.9400 . ?
C3 C4 1.365(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.354(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(8) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C16 1.535(7) . ?
C9 C10 1.465(6) . ?
C9 C16 1.532(6) . ?
C10 C14 1.386(7) . ?
C10 C11 1.387(7) . ?
C11 C12 1.374(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.367(10) . ?
C12 H12 0.9400 . ?
C13 C15 1.365(8) . ?
C13 H13 0.9400 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9400 . ?
C15 H15 0.9400 . ?
C16 C17 1.536(6) . ?
C16 C33 1.548(7) . ?
C17 C22 1.310(6) . ?
C17 C18 1.477(6) . ?
C18 C19 1.370(7) . ?
C19 C20 1.428(7) . ?
C19 H19 0.9400 . ?
C20 C21 1.359(8) . ?
C20 H20 0.9400 . ?
C21 H21 0.9400 . ?
C22 C23 1.502(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.525(6) . ?
C23 C30 1.525(7) . ?
C23 C32 1.540(6) . ?
C24 C25 1.355(7) . ?
C24 C29 1.376(7) . ?
C25 C26 1.409(7) . ?
C25 H25 0.9400 . ?
C26 C27 1.370(9) . ?
C26 H26 0.9400 . ?
C27 C28 1.357(9) . ?
C27 H27 0.9400 . ?
C28 C29 1.381(7) . ?
C28 H28 0.9400 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 C33 1.538(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.558(6) . ?
C35 C36 1.475(9) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?

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 C18 93.0(2) . . ?
C33 O2 H2 109.5 . . ?
C34 O4 C35 116.2(4) . . ?
C7 N1 N2 112.5(4) . . ?
C7 N1 C1 129.7(4) . . ?
N2 N1 C1 117.0(4) . . ?
C9 N2 N1 108.8(4) . . ?
C30 N3 C29 111.2(4) . . ?
C30 N3 C31 123.8(5) . . ?
C29 N3 C31 124.9(5) . . ?
C2 C1 C6 120.2(5) . . ?
C2 C1 N1 120.2(5) . . ?
C6 C1 N1 119.6(4) . . ?
C1 C2 C3 119.9(5) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 121.0(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.0(5) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.5(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
O1 C7 N1 127.3(5) . . ?
O1 C7 C16 125.7(4) . . ?
N1 C7 C16 107.0(4) . . ?
N2 C9 C10 119.3(4) . . ?
N2 C9 C16 112.6(4) . . ?
C10 C9 C16 128.0(4) . . ?
C14 C10 C11 118.3(4) . . ?
C14 C10 C9 123.1(4) . . ?
C11 C10 C9 118.5(5) . . ?
C12 C11 C10 120.1(6) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.1(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C15 C13 C12 119.6(5) . . ?
C15 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C10 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C10 C14 H14 119.6 . . ?
C13 C15 C14 120.0(6) . . ?
C13 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C9 C16 C17 112.8(3) . . ?
C9 C16 C7 99.0(4) . . ?
C17 C16 C7 105.0(3) . . ?
C9 C16 C33 113.7(4) . . ?
C17 C16 C33 111.4(4) . . ?
C7 C16 C33 114.1(3) . . ?
C22 C17 C18 120.4(4) . . ?
C22 C17 C16 121.4(4) . . ?
C18 C17 C16 117.3(4) . . ?
C19 C18 C17 133.8(4) . . ?
C19 C18 S1 109.9(4) . . ?
C17 C18 S1 116.2(3) . . ?
C18 C19 C20 112.6(4) . . ?
C18 C19 H19 123.7 . . ?
C20 C19 H19 123.7 . . ?
C21 C20 C19 112.8(5) . . ?
C21 C20 H20 123.6 . . ?
C19 C20 H20 123.6 . . ?
C20 C21 S1 111.8(4) . . ?
C20 C21 H21 124.1 . . ?
S1 C21 H21 124.1 . . ?
C17 C22 C23 126.7(4) . . ?
C17 C22 H22 116.7 . . ?
C23 C22 H22 116.7 . . ?
C22 C23 C24 107.7(4) . . ?
C22 C23 C30 111.4(4) . . ?
C24 C23 C30 100.9(4) . . ?
C22 C23 C32 111.2(4) . . ?
C24 C23 C32 112.4(4) . . ?
C30 C23 C32 112.7(4) . . ?
C25 C24 C29 121.4(4) . . ?
C25 C24 C23 129.6(5) . . ?
C29 C24 C23 108.8(4) . . ?
C24 C25 C26 117.7(5) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 122.3(5) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C27 C28 C29 117.6(6) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C24 C29 C28 121.1(5) . . ?
C24 C29 N3 109.6(4) . . ?
C28 C29 N3 129.2(5) . . ?
O3 C30 N3 125.1(5) . . ?
O3 C30 C23 125.5(5) . . ?
N3 C30 C23 109.4(4) . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C23 112.6(3) . . ?
C33 C32 H32A 109.1 . . ?
C23 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C23 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
O2 C33 C32 113.0(4) . . ?
O2 C33 C16 109.6(3) . . ?
C32 C33 C16 109.1(4) . . ?
O2 C33 C34 104.7(4) . . ?
C32 C33 C34 106.2(3) . . ?
C16 C33 C34 114.3(4) . . ?
O5 C34 O4 124.9(4) . . ?
O5 C34 C33 121.1(5) . . ?
O4 C34 C33 114.0(4) . . ?
O4 C35 C36 108.8(5) . . ?
O4 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O4 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         0.378
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.065



