# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc1zhcwq
_database_code_depnum_ccdc_archive 'CCDC 1832034'
_audit_update_record             
;
2018-03-23 deposited with the CCDC.
2018-07-04 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         ?
_chemical_formula_sum            'C34 H46 N4 O3 S2'
_chemical_formula_weight         622.87

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                   13.5505(19)
_cell_length_b                   14.850(2)
_cell_length_c                   16.762(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3372.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    45608
_cell_measurement_theta_min      1.832
_cell_measurement_theta_max      25.997

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.197
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RipidII'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45608
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.832
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6638
_reflns_number_gt                3807
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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    'ShelXS (Sheldrick, 2008)'
_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)+(0.1834P)²+0.3067P] 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 1242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.41(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6638
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1665
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.3001
_refine_ls_wR_factor_gt          0.2560
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
C1 C 0.1156(12) 0.4958(11) 0.6202(11) 0.168(8) Uani 1 1 d . . . . .
H1A H 0.1587 0.4488 0.6019 0.253 Uiso 1 1 calc R U . . .
H1B H 0.1093 0.4925 0.6771 0.253 Uiso 1 1 calc R U . . .
H1C H 0.0518 0.4886 0.5960 0.253 Uiso 1 1 calc R U . . .
C2 C 0.1567(12) 0.5901(12) 0.5058(7) 0.137(5) Uani 1 1 d . . . . .
H2A H 0.1834 0.6471 0.4897 0.205 Uiso 1 1 calc R U . . .
H2B H 0.1964 0.5424 0.4841 0.205 Uiso 1 1 calc R U . . .
H2C H 0.0903 0.5845 0.4864 0.205 Uiso 1 1 calc R U . . .
C3 C 0.0919(9) 0.6599(13) 0.6249(10) 0.155(7) Uani 1 1 d . . . . .
H3A H 0.1209 0.7163 0.6094 0.232 Uiso 1 1 calc R U . . .
H3B H 0.0279 0.6542 0.6009 0.232 Uiso 1 1 calc R U . . .
H3C H 0.0854 0.6580 0.6820 0.232 Uiso 1 1 calc R U . . .
C4 C 0.1568(6) 0.5838(5) 0.5978(5) 0.067(2) Uani 1 1 d . . . . .
C5 C 0.2598(5) 0.5993(4) 0.6333(4) 0.0488(16) Uani 1 1 d . . . . .
C6 C 0.3296(5) 0.6515(4) 0.5958(4) 0.0514(17) Uani 1 1 d . . . . .
H6 H 0.3135 0.6773 0.5470 0.062 Uiso 1 1 calc R U . . .
C7 C 0.4230(6) 0.6679(5) 0.6271(4) 0.0545(17) Uani 1 1 d . . . . .
C8 C 0.4491(6) 0.6289(5) 0.6992(4) 0.0575(19) Uani 1 1 d . . . . .
C9 C 0.3791(6) 0.5757(5) 0.7390(4) 0.0558(18) Uani 1 1 d . . . . .
C10 C 0.2866(6) 0.5632(5) 0.7056(4) 0.0564(18) Uani 1 1 d . . . . .
H10 H 0.2407 0.5288 0.7333 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4107(6) 0.5223(7) 0.8120(4) 0.072(2) Uani 1 1 d . . . . .
H11A H 0.4443 0.5619 0.8492 0.086 Uiso 1 1 calc R U . . .
H11B H 0.3527 0.4983 0.8385 0.086 Uiso 1 1 calc R U . . .
C12 C 0.4525(7) 0.3857(6) 0.7270(6) 0.074(2) Uani 1 1 d . . . . .
H12A H 0.4243 0.4162 0.6812 0.089 Uiso 1 1 calc R U . . .
H12B H 0.4067 0.3401 0.7454 0.089 Uiso 1 1 calc R U . . .
C13 C 0.5502(7) 0.3450(6) 0.7066(5) 0.072(2) Uani 1 1 d . . . . .
H13A H 0.5454 0.2801 0.7013 0.087 Uiso 1 1 calc R U . . .
H13B H 0.5765 0.3702 0.6576 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5670(6) 0.4366(5) 0.8156(3) 0.056(2) Uani 1 1 d . . . . .
C15 C 0.7145(6) 0.3505(6) 0.7769(5) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.7234 0.2872 0.7893 0.078 Uiso 1 1 calc R U . . .
H15B H 0.7446 0.3851 0.8195 0.078 Uiso 1 1 calc R U . . .
C16 C 0.7682(6) 0.3711(5) 0.6999(4) 0.0563(18) Uani 1 1 d . . . . .
C17 C 0.8066(7) 0.3046(6) 0.6529(5) 0.073(2) Uani 1 1 d . . . . .
H17 H 0.8028 0.2457 0.6715 0.088 Uiso 1 1 calc R U . . .
C18 C 0.8509(7) 0.3188(6) 0.5791(5) 0.076(2) Uani 1 1 d . . . . .
C19 C 0.8877(11) 0.2440(8) 0.5268(7) 0.106(4) Uani 1 1 d . . . . .
C20 C 0.8346(17) 0.2474(13) 0.4442(9) 0.189(9) Uani 1 1 d . . . . .
H20A H 0.7651 0.2386 0.4517 0.283 Uiso 1 1 calc R U . . .
H20B H 0.8460 0.3049 0.4197 0.283 Uiso 1 1 calc R U . . .
H20C H 0.8602 0.2006 0.4105 0.283 Uiso 1 1 calc R U . . .
C21 C 0.9911(19) 0.2585(17) 0.503(2) 0.255(14) Uani 1 1 d . . . . .
H21A H 0.9988 0.3187 0.4829 0.382 Uiso 1 1 calc R U . . .
H21B H 1.0334 0.2500 0.5482 0.382 Uiso 1 1 calc R U . . .
H21C H 1.0085 0.2162 0.4619 0.382 Uiso 1 1 calc R U . . .
C22 C 0.861(2) 0.1535(11) 0.5597(13) 0.208(11) Uani 1 1 d . . . . .
H22A H 0.7917 0.1528 0.5729 0.311 Uiso 1 1 calc R U . . .
H22B H 0.8740 0.1080 0.5205 0.311 Uiso 1 1 calc R U . . .
H22C H 0.8988 0.1418 0.6068 0.311 Uiso 1 1 calc R U . . .
C23 C 0.8545(6) 0.4094(6) 0.5536(5) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.8819 0.4222 0.5040 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8198(5) 0.4785(5) 0.5981(4) 0.0505(16) Uani 1 1 d . . . . .
C25 C 0.7759(5) 0.4587(5) 0.6716(4) 0.0520(17) Uani 1 1 d . . . . .
C26 C 0.7826(10) 0.5734(8) 0.7745(7) 0.105(3) Uani 1 1 d . . . . .
H26A H 0.7430 0.5722 0.8227 0.126 Uiso 1 1 calc R U . . .
H26B H 0.7905 0.6359 0.7591 0.126 Uiso 1 1 calc R U . . .
C27 C 0.8810(11) 0.5362(9) 0.7933(6) 0.099(3) Uani 1 1 d . . . . .
C28 C 0.9599(11) 0.5040(12) 0.8096(7) 0.128(5) Uani 1 1 d . . . . .
H28 H 1.0209 0.4790 0.8222 0.154 Uiso 1 1 calc R U . . .
C29 C 0.8202(5) 0.5742(5) 0.5660(5) 0.064(2) Uani 1 1 d . . . . .
H29A H 0.8462 0.6142 0.6067 0.077 Uiso 1 1 calc R U . . .
H29B H 0.8639 0.5772 0.5202 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6631(6) 0.5518(7) 0.4879(5) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.6582 0.4897 0.5055 0.088 Uiso 1 1 calc R U . . .
H30B H 0.6898 0.5533 0.4342 0.088 Uiso 1 1 calc R U . . .
C31 C 0.5637(6) 0.5986(7) 0.4920(5) 0.074(2) Uani 1 1 d . . . . .
H31A H 0.5463 0.6243 0.4407 0.088 Uiso 1 1 calc R U . . .
H31B H 0.5124 0.5569 0.5082 0.088 Uiso 1 1 calc R U . . .
C32 C 0.6698(6) 0.6659(5) 0.5785(5) 0.0540(18) Uani 1 1 d . . . . .
C33 C 0.4983(7) 0.7235(6) 0.5822(6) 0.076(2) Uani 1 1 d . . . . .
H33A H 0.4660 0.7548 0.5387 0.091 Uiso 1 1 calc R U . . .
H33B H 0.5260 0.7683 0.6178 0.091 Uiso 1 1 calc R U . . .
C34 C 0.8978(18) 0.8024(15) 0.7324(17) 0.194(10) Uani 1 1 d . . . . .
H34A H 0.9645 0.8234 0.7378 0.291 Uiso 1 1 calc R U . . .
H34B H 0.8978 0.7382 0.7255 0.291 Uiso 1 1 calc R U . . .
H34C H 0.8610 0.8177 0.7794 0.291 Uiso 1 1 calc R U . . .
N1 N 0.4750(5) 0.4498(5) 0.7907(3) 0.0635(17) Uani 1 1 d . . . . .
N2 N 0.6104(5) 0.3700(4) 0.7752(4) 0.0598(16) Uani 1 1 d . . . . .
N3 N 0.7234(5) 0.6050(4) 0.5427(4) 0.0587(16) Uani 1 1 d . . . . .
N4 N 0.5772(5) 0.6679(5) 0.5506(4) 0.0650(17) Uani 1 1 d . . . . .
O1 O 0.5378(4) 0.6409(4) 0.7347(3) 0.0693(15) Uani 1 1 d . . . . .
H1 H 0.5391 0.6132 0.7770 0.104 Uiso 1 1 calc R U . . .
O2 O 0.7303(4) 0.5284(4) 0.7136(3) 0.0660(14) Uani 1 1 d . . . . .
O3 O 0.8554(15) 0.8420(13) 0.6677(14) 0.246(11) Uani 1 1 d . . . . .
H3 H 0.8332 0.8031 0.6380 0.369 Uiso 1 1 calc R U . . .
S1 S 0.6987(5) 0.7163(4) 0.6337(4) 0.1774(19) Uani 1 1 d . . . . .
S2 S 0.6053(5) 0.4777(5) 0.8713(3) 0.190(2) Uani 1 1 d . . . . .


_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
C1 C4 1.470(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C4 1.545(15) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.503(16) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.535(11) . ?
C5 C10 1.374(10) . ?
C5 C6 1.375(10) . ?
C6 C7 1.391(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(11) . ?
C7 C33 1.513(11) . ?
C8 O1 1.352(9) . ?
C8 C9 1.403(11) . ?
C9 C10 1.385(11) . ?
C9 C11 1.520(10) . ?
C10 H10 0.9300 . ?
C11 N1 1.430(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N1 1.461(11) . ?
C12 C13 1.494(13) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.457(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 S2 1.231(8) . ?
C14 N1 1.330(10) . ?
C14 N2 1.335(10) . ?
C15 N2 1.441(11) . ?
C15 C16 1.511(11) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.368(11) . ?
C16 C25 1.389(10) . ?
C17 C18 1.391(13) . ?
C17 H17 0.9300 . ?
C18 C23 1.413(12) . ?
C18 C19 1.499(13) . ?
C19 C21 1.47(3) . ?
C19 C22 1.50(2) . ?
C19 C20 1.560(19) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.352(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.399(9) . ?
C24 C29 1.519(11) . ?
C25 O2 1.395(8) . ?
C26 O2 1.411(12) . ?
C26 C27 1.477(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.203(19) . ?
C28 H28 0.9300 . ?
C29 N3 1.444(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N3 1.461(11) . ?
C30 C31 1.517(12) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N4 1.434(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 S1 1.253(9) . ?
C32 N3 1.306(9) . ?
C32 N4 1.339(10) . ?
C33 N4 1.451(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O3 1.36(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
O1 H1 0.8200 . ?
O3 H3 0.8200 . ?

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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C3 111.7(13) . . ?
C1 C4 C5 112.3(8) . . ?
C3 C4 C5 107.5(7) . . ?
C1 C4 C2 107.9(11) . . ?
C3 C4 C2 104.9(11) . . ?
C5 C4 C2 112.3(8) . . ?
C10 C5 C6 116.2(7) . . ?
C10 C5 C4 121.6(7) . . ?
C6 C5 C4 122.2(6) . . ?
C5 C6 C7 123.5(6) . . ?
C5 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C8 C7 C6 119.2(7) . . ?
C8 C7 C33 119.3(8) . . ?
C6 C7 C33 121.5(7) . . ?
O1 C8 C7 123.7(7) . . ?
O1 C8 C9 117.8(7) . . ?
C7 C8 C9 118.5(7) . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 C11 120.7(7) . . ?
C8 C9 C11 119.1(7) . . ?
C5 C10 C9 122.9(7) . . ?
C5 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N1 C11 C9 111.3(6) . . ?
N1 C11 H11A 109.4 . . ?
C9 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C9 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C13 104.3(7) . . ?
N1 C12 H12A 110.9 . . ?
C13 C12 H12A 110.9 . . ?
N1 C12 H12B 110.9 . . ?
C13 C12 H12B 110.9 . . ?
H12A C12 H12B 108.9 . . ?
N2 C13 C12 102.3(7) . . ?
N2 C13 H13A 111.3 . . ?
C12 C13 H13A 111.3 . . ?
N2 C13 H13B 111.3 . . ?
C12 C13 H13B 111.3 . . ?
H13A C13 H13B 109.2 . . ?
S2 C14 N1 124.0(8) . . ?
S2 C14 N2 124.6(7) . . ?
N1 C14 N2 111.3(6) . . ?
N2 C15 C16 114.4(6) . . ?
N2 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N2 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C25 116.8(7) . . ?
C17 C16 C15 121.9(7) . . ?
C25 C16 C15 121.2(6) . . ?
C16 C17 C18 124.6(8) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C17 C18 C23 115.3(8) . . ?
C17 C18 C19 123.5(9) . . ?
C23 C18 C19 121.2(9) . . ?
C21 C19 C22 117.6(16) . . ?
C21 C19 C18 111.6(13) . . ?
C22 C19 C18 111.5(11) . . ?
C21 C19 C20 101.1(18) . . ?
C22 C19 C20 104.0(16) . . ?
C18 C19 C20 110.0(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C18 123.0(7) . . ?
C24 C23 H23 118.5 . . ?
C18 C23 H23 118.5 . . ?
C23 C24 C25 118.3(7) . . ?
C23 C24 C29 120.9(7) . . ?
C25 C24 C29 120.6(6) . . ?
C16 C25 O2 119.2(6) . . ?
C16 C25 C24 122.0(6) . . ?
O2 C25 C24 118.5(6) . . ?
O2 C26 C27 115.5(9) . . ?
O2 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
O2 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 178.2(14) . . ?
C27 C28 H28 180.0 . . ?
N3 C29 C24 112.9(6) . . ?
N3 C29 H29A 109.0 . . ?
C24 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
C24 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
N3 C30 C31 102.8(7) . . ?
N3 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
N3 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
N4 C31 C30 104.3(7) . . ?
N4 C31 H31A 110.9 . . ?
C30 C31 H31A 110.9 . . ?
N4 C31 H31B 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
S1 C32 N3 125.4(7) . . ?
S1 C32 N4 122.6(7) . . ?
N3 C32 N4 112.1(7) . . ?
N4 C33 C7 111.6(7) . . ?
N4 C33 H33A 109.3 . . ?
C7 C33 H33A 109.3 . . ?
N4 C33 H33B 109.3 . . ?
C7 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C14 N1 C11 127.1(7) . . ?
C14 N1 C12 109.1(7) . . ?
C11 N1 C12 123.1(7) . . ?
C14 N2 C15 124.7(7) . . ?
C14 N2 C13 110.0(6) . . ?
C15 N2 C13 120.8(7) . . ?
C32 N3 C29 126.9(7) . . ?
C32 N3 C30 110.6(6) . . ?
C29 N3 C30 120.5(7) . . ?
C32 N4 C31 110.1(6) . . ?
C32 N4 C33 125.1(7) . . ?
C31 N4 C33 124.4(7) . . ?
C8 O1 H1 109.5 . . ?
C25 O2 C26 119.6(7) . . ?
C34 O3 H3 109.5 . . ?

_refine_diff_density_max         0.299
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.098

