# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_ga_200914a_a
_database_code_depnum_ccdc_archive 'CCDC 2102565'
loop_
_audit_author_name
_audit_author_address
'Fusheng He'
;Taizhou University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H34 N2 O4 S2 Se'
_chemical_formula_weight         689.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -1.0833 0.8881 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   10.4030(7)
_cell_length_b                   12.6653(9)
_cell_length_c                   13.4975(9)
_cell_angle_alpha                70.483(2)
_cell_angle_beta                 87.959(2)
_cell_angle_gamma                73.992(2)
_cell_volume                     1608.07(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9079
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      59.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.061
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\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            45250
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.355
_diffrn_reflns_theta_max         58.500
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6893
_reflns_number_gt                6580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0304P)²+0.8007P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6893
_refine_ls_number_parameters     407
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0690
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.002
_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
Se1 Se 0.56954(2) 0.11380(2) 0.39235(2) 0.02893(6) Uani 1 1 d . . . . .
S1 S 0.11246(3) 0.16299(3) 0.47158(3) 0.02366(8) Uani 1 1 d . . . . .
S2 S 0.31698(4) 0.39138(3) 0.64096(3) 0.02675(8) Uani 1 1 d . . . . .
O1 O 0.17891(11) 0.16149(9) 0.56425(8) 0.0347(2) Uani 1 1 d . . . . .
O2 O 0.17080(11) 0.07129(9) 0.42935(9) 0.0346(2) Uani 1 1 d . . . . .
O3 O 0.20264(13) 0.48335(9) 0.64617(9) 0.0387(3) Uani 1 1 d . . . . .
O4 O 0.44954(13) 0.40040(11) 0.65244(9) 0.0410(3) Uani 1 1 d . . . . .
N1 N 0.30170(12) 0.38049(10) 0.52507(9) 0.0237(2) Uani 1 1 d . . . . .
N2 N -0.1688(2) 0.06306(17) 0.79112(15) 0.0710(6) Uani 1 1 d . . . . .
C1 C 0.39556(14) 0.28164(13) 0.50241(11) 0.0259(3) Uani 1 1 d . . . . .
H1A H 0.397946 0.206655 0.558197 0.031 Uiso 1 1 calc R U . . .
H1B H 0.487258 0.290870 0.495769 0.031 Uiso 1 1 calc R U . . .
C2 C 0.33780(13) 0.28793(11) 0.39876(10) 0.0208(2) Uani 1 1 d . . . . .
C3 C 0.19294(13) 0.36827(11) 0.37803(10) 0.0198(2) Uani 1 1 d . . . . .
C4 C 0.16703(13) 0.40794(12) 0.47619(10) 0.0227(3) Uani 1 1 d . . . . .
H4A H 0.121524 0.492576 0.455099 0.027 Uiso 1 1 calc R U . . .
H4B H 0.111313 0.364586 0.525158 0.027 Uiso 1 1 calc R U . . .
C5 C 0.40410(13) 0.23384(12) 0.33507(11) 0.0231(3) Uani 1 1 d . . . . .
C6 C 0.69224(14) 0.18468(12) 0.30290(11) 0.0257(3) Uani 1 1 d . . . . .
C7 C 0.79778(15) 0.11410(14) 0.26828(12) 0.0311(3) Uani 1 1 d . . . . .
H7 H 0.805058 0.033573 0.284731 0.037 Uiso 1 1 calc R U . . .
C8 C 0.89305(17) 0.16223(17) 0.20919(13) 0.0396(4) Uani 1 1 d . . . . .
H8 H 0.966721 0.113969 0.186675 0.048 Uiso 1 1 calc R U . . .
C9 C 0.88075(18) 0.27964(17) 0.18328(13) 0.0415(4) Uani 1 1 d . . . . .
H9 H 0.944973 0.312333 0.141794 0.050 Uiso 1 1 calc R U . . .
C10 C 0.77515(19) 0.34994(15) 0.21753(13) 0.0398(4) Uani 1 1 d . . . . .
H10 H 0.766839 0.430883 0.199112 0.048 Uiso 1 1 calc R U . . .
C11 C 0.68128(16) 0.30283(13) 0.27868(12) 0.0325(3) Uani 1 1 d . . . . .
H11 H 0.610160 0.350725 0.303813 0.039 Uiso 1 1 calc R U . . .
C12 C 0.36124(14) 0.25083(12) 0.22493(11) 0.0258(3) Uani 1 1 d . . . . .
C13 C 0.38621(17) 0.34217(14) 0.14203(12) 0.0345(3) Uani 1 1 d . . . . .
H13 H 0.426699 0.394710 0.156221 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3522(2) 0.35697(17) 0.03854(13) 0.0448(4) Uani 1 1 d . . . . .
H14 H 0.370793 0.418799 -0.017705 0.054 Uiso 1 1 calc R U . . .
C15 C 0.29126(19) 0.28155(18) 0.01731(13) 0.0451(4) Uani 1 1 d . . . . .
H15 H 0.267367 0.292107 -0.053341 0.054 Uiso 1 1 calc R U . . .
C16 C 0.26552(19) 0.19148(17) 0.09882(14) 0.0426(4) Uani 1 1 d . . . . .
H16 H 0.222777 0.140494 0.084291 0.051 Uiso 1 1 calc R U . . .
C17 C 0.30179(16) 0.17456(14) 0.20266(13) 0.0337(3) Uani 1 1 d . . . . .
H17 H 0.285929 0.110871 0.258363 0.040 Uiso 1 1 calc R U . . .
C18 C 0.09238(13) 0.30200(11) 0.36871(10) 0.0221(3) Uani 1 1 d . . . . .
H18A H 0.101107 0.289153 0.300050 0.027 Uiso 1 1 calc R U . . .
H18B H 0.000517 0.351975 0.368678 0.027 Uiso 1 1 calc R U . . .
C19 C -0.05279(14) 0.15633(12) 0.50251(11) 0.0259(3) Uani 1 1 d . . . . .
H19A H -0.102043 0.163530 0.438082 0.031 Uiso 1 1 calc R U . . .
H19B H -0.048225 0.078759 0.554910 0.031 Uiso 1 1 calc R U . . .
C20 C -0.13177(16) 0.24999(13) 0.54609(13) 0.0341(3) Uani 1 1 d . . . . .
H20A H -0.165805 0.324533 0.487412 0.041 Uiso 1 1 calc R U . . .
H20B H -0.071922 0.262135 0.594140 0.041 Uiso 1 1 calc R U . . .
C21 C -0.24968(17) 0.21464(16) 0.60578(15) 0.0401(4) Uani 1 1 d . . . . .
H21A H -0.315171 0.284661 0.613030 0.048 Uiso 1 1 calc R U . . .
H21B H -0.295179 0.181896 0.564911 0.048 Uiso 1 1 calc R U . . .
C22 C -0.2056(2) 0.12877(16) 0.70963(16) 0.0448(4) Uani 1 1 d . . . . .
C23 C 0.18153(14) 0.47526(11) 0.27890(11) 0.0233(3) Uani 1 1 d . . . . .
C24 C 0.08507(15) 0.51092(13) 0.19731(12) 0.0305(3) Uani 1 1 d . . . . .
H24 H 0.020411 0.469343 0.202364 0.037 Uiso 1 1 calc R U . . .
C25 C 0.08199(19) 0.60702(16) 0.10807(13) 0.0421(4) Uani 1 1 d . . . . .
H25 H 0.016010 0.630030 0.052309 0.050 Uiso 1 1 calc R U . . .
C26 C 0.1742(2) 0.66910(16) 0.10013(14) 0.0468(4) Uani 1 1 d . . . . .
H26 H 0.172586 0.734078 0.038692 0.056 Uiso 1 1 calc R U . . .
C27 C 0.2691(2) 0.63637(15) 0.18191(14) 0.0427(4) Uani 1 1 d . . . . .
H27 H 0.331631 0.679858 0.177155 0.051 Uiso 1 1 calc R U . . .
C28 C 0.27322(17) 0.54026(13) 0.27091(12) 0.0322(3) Uani 1 1 d . . . . .
H28 H 0.338651 0.518343 0.326836 0.039 Uiso 1 1 calc R U . . .
C29 C 0.30688(16) 0.26013(12) 0.73604(11) 0.0276(3) Uani 1 1 d . . . . .
C30 C 0.42403(19) 0.17182(15) 0.77773(13) 0.0405(4) Uani 1 1 d . . . . .
H30 H 0.508641 0.183314 0.756571 0.049 Uiso 1 1 calc R U . . .
C31 C 0.4164(2) 0.06702(16) 0.85031(14) 0.0514(5) Uani 1 1 d . . . . .
H31 H 0.496430 0.006370 0.878394 0.062 Uiso 1 1 calc R U . . .
C32 C 0.2946(3) 0.04897(16) 0.88266(13) 0.0502(5) Uani 1 1 d . . . . .
C33 C 0.1788(2) 0.13778(18) 0.84063(14) 0.0466(5) Uani 1 1 d . . . . .
H33 H 0.094498 0.126090 0.862586 0.056 Uiso 1 1 calc R U . . .
C34 C 0.18322(18) 0.24392(15) 0.76680(12) 0.0353(3) Uani 1 1 d . . . . .
H34 H 0.102993 0.304093 0.738065 0.042 Uiso 1 1 calc R U . . .
C35 C 0.2897(4) -0.0662(2) 0.96278(17) 0.0789(9) Uani 1 1 d D . . . .
H35A H 0.1885(17) -0.053(3) 0.966(3) 0.118 Uiso 1 1 d D U . . .
H35B H 0.325(3) -0.133(2) 0.937(2) 0.107(11) Uiso 1 1 d D . . . .
H35C H 0.327(3) -0.082(4) 1.034(2) 0.161 Uiso 1 1 d D 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
Se1 C6 1.9212(14) . ?
Se1 C5 1.9333(13) . ?
S1 O2 1.4390(11) . ?
S1 O1 1.4427(11) . ?
S1 C19 1.7725(14) . ?
S1 C18 1.8045(13) . ?
S2 O4 1.4327(12) . ?
S2 O3 1.4356(12) . ?
S2 N1 1.6326(11) . ?
S2 C29 1.7557(15) . ?
N1 C4 1.4706(17) . ?
N1 C1 1.4747(18) . ?
N2 C22 1.137(3) . ?
C1 C2 1.5111(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C5 1.3321(19) . ?
C2 C3 1.5423(18) . ?
C3 C23 1.5335(18) . ?
C3 C18 1.5424(17) . ?
C3 C4 1.5573(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C12 1.4952(18) . ?
C6 C7 1.387(2) . ?
C6 C11 1.393(2) . ?
C7 C8 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.392(2) . ?
C12 C17 1.394(2) . ?
C13 C14 1.391(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.524(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.532(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.453(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C24 1.386(2) . ?
C23 C28 1.4022(19) . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.386(2) . ?
C29 C30 1.389(2) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(3) . ?
C32 C35 1.512(3) . ?
C33 C34 1.392(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 1.020(17) . ?
C35 H35B 0.995(16) . ?
C35 H35C 0.985(17) . ?

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
C6 Se1 C5 99.23(6) . . ?
O2 S1 O1 117.69(7) . . ?
O2 S1 C19 107.08(7) . . ?
O1 S1 C19 107.66(7) . . ?
O2 S1 C18 108.89(7) . . ?
O1 S1 C18 109.68(6) . . ?
C19 S1 C18 105.08(6) . . ?
O4 S2 O3 120.08(8) . . ?
O4 S2 N1 106.88(7) . . ?
O3 S2 N1 105.68(6) . . ?
O4 S2 C29 107.25(7) . . ?
O3 S2 C29 108.60(7) . . ?
N1 S2 C29 107.81(6) . . ?
C4 N1 C1 111.40(10) . . ?
C4 N1 S2 119.31(9) . . ?
C1 N1 S2 117.98(9) . . ?
N1 C1 C2 103.10(11) . . ?
N1 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
N1 C1 H1B 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.1 . . ?
C5 C2 C1 124.62(12) . . ?
C5 C2 C3 125.96(12) . . ?
C1 C2 C3 109.40(11) . . ?
C23 C3 C2 110.47(10) . . ?
C23 C3 C18 110.79(10) . . ?
C2 C3 C18 111.34(10) . . ?
C23 C3 C4 109.44(10) . . ?
C2 C3 C4 104.40(10) . . ?
C18 C3 C4 110.21(10) . . ?
N1 C4 C3 104.12(10) . . ?
N1 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
N1 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 109.0 . . ?
C2 C5 C12 127.18(12) . . ?
C2 C5 Se1 117.16(10) . . ?
C12 C5 Se1 115.57(9) . . ?
C7 C6 C11 120.33(14) . . ?
C7 C6 Se1 118.52(11) . . ?
C11 C6 Se1 121.02(11) . . ?
C6 C7 C8 119.49(15) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 120.23(16) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.17(15) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C11 120.32(16) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 119.43(15) . . ?
C10 C11 H11 120.3 . . ?
C6 C11 H11 120.3 . . ?
C13 C12 C17 119.03(13) . . ?
C13 C12 C5 119.30(13) . . ?
C17 C12 C5 121.62(13) . . ?
C14 C13 C12 120.40(15) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.11(17) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.85(15) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.41(16) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 120.18(15) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C3 C18 S1 115.00(9) . . ?
C3 C18 H18A 108.5 . . ?
S1 C18 H18A 108.5 . . ?
C3 C18 H18B 108.5 . . ?
S1 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 S1 114.39(10) . . ?
C20 C19 H19A 108.7 . . ?
S1 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
S1 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 110.91(13) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.48(15) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N2 C22 C21 178.2(2) . . ?
C24 C23 C28 118.54(13) . . ?
C24 C23 C3 123.31(12) . . ?
C28 C23 C3 118.14(12) . . ?
C23 C24 C25 120.64(14) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 120.35(16) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 119.73(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 120.26(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C27 C28 C23 120.45(15) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C34 C29 C30 120.54(15) . . ?
C34 C29 S2 120.26(12) . . ?
C30 C29 S2 119.17(12) . . ?
C31 C30 C29 119.39(18) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 121.18(19) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 118.80(16) . . ?
C31 C32 C35 119.9(2) . . ?
C33 C32 C35 121.3(2) . . ?
C32 C33 C34 121.35(18) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C29 C34 C33 118.73(17) . . ?
C29 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C32 C35 H35A 100(2) . . ?
C32 C35 H35B 112.8(19) . . ?
H35A C35 H35B 107(2) . . ?
C32 C35 H35C 115(2) . . ?
H35A C35 H35C 108(2) . . ?
H35B C35 H35C 113(2) . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.047

