# Electronic Supplementary Material (ESI) for Materials 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_t_a
_audit_block_doi                 10.5517/ccdc.csd.cc246xbm
_database_code_depnum_ccdc_archive 'CCDC 1972850'
loop_
_audit_author_name
_audit_author_address
GDIC
;Shanghai jiaotong University
China
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H82 Ge2 N4 O2 S2'
_chemical_formula_sum            'C72 H82 Ge2 N4 O2 S2'
_chemical_formula_weight         1244.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 '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                   5.67960(10)
_cell_length_b                   16.6777(4)
_cell_length_c                   18.0416(4)
_cell_angle_alpha                76.3020(10)
_cell_angle_beta                 84.0440(10)
_cell_angle_gamma                83.8490(10)
_cell_volume                     1645.34(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      64.85

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             654
_exptl_transmission_factor_min   0.5908
_exptl_transmission_factor_max   0.7526
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.075
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.789
_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      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27864
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.737
_diffrn_reflns_theta_max         65.239
_diffrn_reflns_theta_full        65.239
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5621
_reflns_number_gt                4269
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0645P)²+1.2782P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0004(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5621
_refine_ls_number_parameters     377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.053
_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
H1 H 1.259(6) 0.531(2) 0.604(2) 0.057(10) Uiso 1 1 d . . . . .
Ge1 Ge 1.30616(8) 0.59918(3) 0.32957(2) 0.0611(2) Uani 1 1 d . . . . .
S1 S 0.88285(16) 0.65120(6) 0.53042(5) 0.0589(3) Uani 1 1 d . . . . .
N1 N 0.2677(9) 0.8848(3) 0.2958(3) 0.1155(16) Uani 1 1 d . . . . .
O1 O 0.5253(6) 0.7076(2) 0.62562(17) 0.0996(11) Uani 1 1 d . . . . .
C1 C 0.0352(7) 0.8499(2) 0.5742(2) 0.0659(10) Uani 1 1 d . . . . .
C4 C -0.0946(10) 0.8384(4) 0.7279(3) 0.1049(17) Uani 1 1 d . . . . .
H4 H -0.138732 0.835703 0.779435 0.126 Uiso 1 1 calc R U . . .
C3 C -0.2340(9) 0.8876(3) 0.6738(3) 0.0900(14) Uani 1 1 d . . . . .
H3 H -0.371951 0.916644 0.689366 0.108 Uiso 1 1 calc R U . . .
C2 C -0.1715(8) 0.8941(3) 0.5973(3) 0.0784(12) Uani 1 1 d . . . . .
H2 H -0.265939 0.927667 0.560970 0.094 Uiso 1 1 calc R U . . .
N2 N -0.3269(8) 0.9798(3) 0.4153(3) 0.0994(13) Uani 1 1 d . . . . .
C5 C 0.1113(10) 0.7924(3) 0.7072(3) 0.0980(16) Uani 1 1 d . . . . .
H5 H 0.204340 0.758624 0.743852 0.118 Uiso 1 1 calc R U . . .
C6 C 0.1704(8) 0.7993(3) 0.6300(2) 0.0750(11) Uani 1 1 d . . . . .
C7 C 0.3767(8) 0.7584(3) 0.5929(2) 0.0726(11) Uani 1 1 d . . . . .
C9 C 0.5275(7) 0.7698(2) 0.4539(2) 0.0644(10) Uani 1 1 d . . . . .
H9 H 0.490335 0.797445 0.404867 0.077 Uiso 1 1 calc R U . . .
C8 C 0.3678(7) 0.7902(2) 0.5094(2) 0.0617(9) Uani 1 1 d . . . . .
C10 C 0.7401(6) 0.7152(2) 0.4541(2) 0.0584(9) Uani 1 1 d . . . . .
C11 C 0.8630(7) 0.7068(2) 0.3853(2) 0.0623(9) Uani 1 1 d . . . . .
H11 H 0.816106 0.736949 0.338119 0.075 Uiso 1 1 calc R U . . .
C12 C 1.0620(6) 0.6498(2) 0.3924(2) 0.0591(9) Uani 1 1 d . . . . .
C13 C 1.0974(6) 0.6154(2) 0.46876(19) 0.0551(8) Uani 1 1 d . . . . .
C14 C 1.3016(6) 0.5558(2) 0.48870(19) 0.0526(8) Uani 1 1 d . . . . .
C15 C 1.4668(8) 0.6818(3) 0.2522(2) 0.0709(11) Uani 1 1 d . . . . .
H15A H 1.506181 0.725074 0.275303 0.085 Uiso 1 1 calc R U . . .
H15B H 1.613796 0.656243 0.232364 0.085 Uiso 1 1 calc R U . . .
C36 C -0.1517(8) 0.9398(3) 0.4244(3) 0.0751(11) Uani 1 1 d . . . . .
C35 C 0.1835(8) 0.8861(3) 0.3560(3) 0.0816(13) Uani 1 1 d . . . . .
C34 C 0.0689(7) 0.8887(2) 0.4297(2) 0.0661(10) Uani 1 1 d . . . . .
C33 C 0.1526(7) 0.8463(2) 0.4977(2) 0.0619(9) Uani 1 1 d . . . . .
C32 C 1.5513(6) 0.4602(2) 0.57555(19) 0.0553(8) Uani 1 1 d . . . . .
C31 C 1.3547(6) 0.5162(2) 0.5630(2) 0.0556(9) Uani 1 1 d . . . . .
C16 C 1.3108(9) 0.7197(3) 0.1867(2) 0.0834(13) Uani 1 1 d . . . . .
H16A H 1.279762 0.676221 0.162521 0.100 Uiso 1 1 calc R U . . .
H16B H 1.159539 0.740971 0.207916 0.100 Uiso 1 1 calc R U . . .
C17 C 1.4128(11) 0.7879(3) 0.1267(3) 0.0984(16) Uani 1 1 d . . . . .
H17A H 1.567045 0.767633 0.106732 0.118 Uiso 1 1 calc R U . . .
H17B H 1.436597 0.832825 0.150122 0.118 Uiso 1 1 calc R U . . .
C18 C 1.2566(13) 0.8218(4) 0.0602(3) 0.121(2) Uani 1 1 d . . . . .
H18A H 1.225848 0.776029 0.038976 0.145 Uiso 1 1 calc R U . . .
H18B H 1.105227 0.844233 0.080270 0.145 Uiso 1 1 calc R U . . .
C19 C 1.3569(16) 0.8869(4) -0.0027(3) 0.148(3) Uani 1 1 d . . . . .
H19A H 1.511458 0.865135 -0.021072 0.178 Uiso 1 1 calc R U . . .
H19B H 1.381664 0.933472 0.018352 0.178 Uiso 1 1 calc R U . . .
C20 C 1.2107(19) 0.9186(5) -0.0700(4) 0.176(4) Uani 1 1 d . . . . .
H20A H 1.175535 0.871784 -0.088979 0.212 Uiso 1 1 calc R U . . .
H20B H 1.060868 0.944631 -0.052660 0.212 Uiso 1 1 calc R U . . .
C21 C 1.1965(8) 0.5191(3) 0.2804(2) 0.0714(11) Uani 1 1 d . . . . .
H21A H 1.128748 0.475141 0.319385 0.086 Uiso 1 1 calc R U . . .
H21B H 1.072305 0.546299 0.247777 0.086 Uiso 1 1 calc R U . . .
C22 C 1.3954(8) 0.4816(3) 0.2326(2) 0.0799(12) Uani 1 1 d . . . . .
H22A H 1.456236 0.525511 0.192016 0.096 Uiso 1 1 calc R U . . .
H22B H 1.523762 0.457986 0.264756 0.096 Uiso 1 1 calc R U . . .
C23 C 1.3236(9) 0.4151(3) 0.1971(3) 0.0868(13) Uani 1 1 d . . . . .
H23A H 1.185368 0.436632 0.168890 0.104 Uiso 1 1 calc R U . . .
H23B H 1.279357 0.368225 0.237531 0.104 Uiso 1 1 calc R U . . .
C24 C 1.5204(10) 0.3860(3) 0.1436(3) 0.1012(16) Uani 1 1 d . . . . .
H24A H 1.664229 0.371745 0.170291 0.121 Uiso 1 1 calc R U . . .
H24B H 1.550485 0.431710 0.100241 0.121 Uiso 1 1 calc R U . . .
C25 C 1.4713(13) 0.3121(4) 0.1137(4) 0.120(2) Uani 1 1 d . . . . .
H25A H 1.611340 0.296742 0.082775 0.144 Uiso 1 1 calc R U . . .
H25B H 1.447227 0.265786 0.157006 0.144 Uiso 1 1 calc R U . . .
C26 C 1.2600(13) 0.3250(4) 0.0665(4) 0.124(2) Uani 1 1 d . . . . .
H26A H 1.234539 0.272555 0.055369 0.148 Uiso 1 1 calc R U . . .
H26B H 1.120029 0.341617 0.096694 0.148 Uiso 1 1 calc R U . . .
C27 C 1.2846(14) 0.3873(5) -0.0061(4) 0.140(2) Uani 1 1 d . . . . .
H27A H 1.432066 0.373308 -0.034345 0.168 Uiso 1 1 calc R U . . .
H27B H 1.295682 0.440738 0.005155 0.168 Uiso 1 1 calc R U . . .
C28 C 1.0792(14) 0.3950(5) -0.0575(4) 0.156(3) Uani 1 1 d . . . . .
H28A H 1.107054 0.437001 -0.103362 0.235 Uiso 1 1 calc R U . . .
H28B H 0.932408 0.409903 -0.030567 0.235 Uiso 1 1 calc R U . . .
H28C H 1.070045 0.342985 -0.070651 0.235 Uiso 1 1 calc R U . . .
C29 C 1.324(2) 0.9791(6) -0.1346(5) 0.236(6) Uani 1 1 d D . . . .
H29A H 1.369620 1.023754 -0.114586 0.283 Uiso 1 1 calc R U . . .
H29B H 1.468569 0.951627 -0.153916 0.283 Uiso 1 1 calc R U . . .
C30 C 1.188(2) 1.0135(7) -0.1956(5) 0.246(6) Uani 1 1 d D . . . .
H30A H 1.216621 0.980454 -0.233091 0.369 Uiso 1 1 calc R U . . .
H30B H 1.229210 1.068744 -0.218280 0.369 Uiso 1 1 calc R U . . .
H30C H 1.022342 1.014982 -0.177640 0.369 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
Ge1 C15 1.942(4) . ?
Ge1 C12 1.949(4) . ?
Ge1 C21 1.953(4) . ?
Ge1 C32 1.969(4) 2_866 ?
S1 C13 1.719(4) . ?
S1 C10 1.745(4) . ?
N1 C35 1.145(6) . ?
O1 C7 1.222(5) . ?
C1 C6 1.392(6) . ?
C1 C2 1.397(6) . ?
C1 C33 1.481(6) . ?
C4 C3 1.375(7) . ?
C4 C5 1.396(7) . ?
C4 H4 0.9300 . ?
C3 C2 1.372(6) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
N2 C36 1.141(5) . ?
C5 C6 1.379(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.473(6) . ?
C7 C8 1.478(6) . ?
C9 C8 1.358(5) . ?
C9 C10 1.432(5) . ?
C9 H9 0.9300 . ?
C8 C33 1.460(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(5) . ?
C13 C14 1.461(5) . ?
C14 C31 1.394(5) . ?
C14 C32 1.417(5) 2_866 ?
C15 C16 1.525(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C36 C34 1.436(6) . ?
C35 C34 1.426(6) . ?
C34 C33 1.368(6) . ?
C32 C31 1.378(5) . ?
C31 H1 0.94(4) . ?
C16 C17 1.493(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.528(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.486(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.502(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C29 1.488(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.521(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.513(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.516(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.519(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.510(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.471(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.540(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.387(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

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
C15 Ge1 C12 111.83(17) . . ?
C15 Ge1 C21 108.99(17) . . ?
C12 Ge1 C21 115.02(17) . . ?
C15 Ge1 C32 122.59(16) . 2_866 ?
C12 Ge1 C32 88.10(14) . 2_866 ?
C21 Ge1 C32 109.27(16) . 2_866 ?
C13 S1 C10 91.31(17) . . ?
C6 C1 C2 118.7(4) . . ?
C6 C1 C33 109.0(3) . . ?
C2 C1 C33 132.2(4) . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C2 C3 C4 120.6(5) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C6 C5 C4 116.9(5) . . ?
C6 C5 H5 121.6 . . ?
C4 C5 H5 121.6 . . ?
C5 C6 C1 122.6(4) . . ?
C5 C6 C7 128.1(4) . . ?
C1 C6 C7 109.3(4) . . ?
O1 C7 C6 125.9(4) . . ?
O1 C7 C8 127.0(4) . . ?
C6 C7 C8 107.1(3) . . ?
C8 C9 C10 134.3(4) . . ?
C8 C9 H9 112.8 . . ?
C10 C9 H9 112.8 . . ?
C9 C8 C33 126.5(4) . . ?
C9 C8 C7 126.5(4) . . ?
C33 C8 C7 107.0(3) . . ?
C11 C10 C9 120.0(3) . . ?
C11 C10 S1 109.8(3) . . ?
C9 C10 S1 130.2(3) . . ?
C10 C11 C12 115.0(3) . . ?
C10 C11 H11 122.5 . . ?
C12 C11 H11 122.5 . . ?
C13 C12 C11 111.1(3) . . ?
C13 C12 Ge1 108.3(3) . . ?
C11 C12 Ge1 140.6(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 S1 112.8(3) . . ?
C14 C13 S1 127.4(3) . . ?
C31 C14 C32 121.0(3) . 2_866 ?
C31 C14 C13 125.2(3) . . ?
C32 C14 C13 113.8(3) 2_866 . ?
C16 C15 Ge1 111.1(3) . . ?
C16 C15 H15A 109.4 . . ?
Ge1 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
Ge1 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
N2 C36 C34 175.4(5) . . ?
N1 C35 C34 177.5(5) . . ?
C33 C34 C35 124.8(4) . . ?
C33 C34 C36 123.3(4) . . ?
C35 C34 C36 111.9(4) . . ?
C34 C33 C8 127.7(4) . . ?
C34 C33 C1 124.8(4) . . ?
C8 C33 C1 107.5(3) . . ?
C31 C32 C14 118.4(3) . 2_866 ?
C31 C32 Ge1 131.6(3) . 2_866 ?
C14 C32 Ge1 109.7(2) 2_866 2_866 ?
C32 C31 C14 120.6(3) . . ?
C32 C31 H1 121(2) . . ?
C14 C31 H1 118(2) . . ?
C17 C16 C15 115.1(4) . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 113.6(5) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C19 C18 C17 115.4(6) . . ?
C19 C18 H18A 108.4 . . ?
C17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 C20 116.3(7) . . ?
C18 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C29 C20 C19 115.0(9) . . ?
C29 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C29 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 Ge1 112.5(3) . . ?
C22 C21 H21A 109.1 . . ?
Ge1 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
Ge1 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.7(4) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 112.7(4) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 115.3(5) . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
C25 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 115.7(5) . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C25 114.3(6) . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 114.4(7) . . ?
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 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 . . ?
C30 C29 C20 116.4(10) . . ?
C30 C29 H29A 108.2 . . ?
C20 C29 H29A 108.2 . . ?
C30 C29 H29B 108.2 . . ?
C20 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C4 C3 C2 -1.3(9) . . . . ?
C4 C3 C2 C1 0.3(8) . . . . ?
C6 C1 C2 C3 1.0(7) . . . . ?
C33 C1 C2 C3 -177.5(5) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C4 C5 C6 C1 0.6(8) . . . . ?
C4 C5 C6 C7 179.6(5) . . . . ?
C2 C1 C6 C5 -1.5(7) . . . . ?
C33 C1 C6 C5 177.4(5) . . . . ?
C2 C1 C6 C7 179.3(4) . . . . ?
C33 C1 C6 C7 -1.8(5) . . . . ?
C5 C6 C7 O1 3.8(9) . . . . ?
C1 C6 C7 O1 -177.0(5) . . . . ?
C5 C6 C7 C8 -176.5(5) . . . . ?
C1 C6 C7 C8 2.7(5) . . . . ?
C10 C9 C8 C33 -177.7(4) . . . . ?
C10 C9 C8 C7 1.0(8) . . . . ?
O1 C7 C8 C9 -1.6(8) . . . . ?
C6 C7 C8 C9 178.6(4) . . . . ?
O1 C7 C8 C33 177.3(5) . . . . ?
C6 C7 C8 C33 -2.4(5) . . . . ?
C8 C9 C10 C11 178.4(4) . . . . ?
C8 C9 C10 S1 -0.5(7) . . . . ?
C13 S1 C10 C11 -0.4(3) . . . . ?
C13 S1 C10 C9 178.6(4) . . . . ?
C9 C10 C11 C12 -177.7(4) . . . . ?
S1 C10 C11 C12 1.4(4) . . . . ?
C10 C11 C12 C13 -2.0(5) . . . . ?
C10 C11 C12 Ge1 175.6(3) . . . . ?
C11 C12 C13 C14 -178.2(3) . . . . ?
Ge1 C12 C13 C14 3.4(4) . . . . ?
C11 C12 C13 S1 1.6(4) . . . . ?
Ge1 C12 C13 S1 -176.79(18) . . . . ?
C10 S1 C13 C12 -0.7(3) . . . . ?
C10 S1 C13 C14 179.1(3) . . . . ?
C12 C13 C14 C31 -179.1(4) . . . . ?
S1 C13 C14 C31 1.1(6) . . . . ?
C12 C13 C14 C32 0.7(5) . . . 2_866 ?
S1 C13 C14 C32 -179.1(3) . . . 2_866 ?
C35 C34 C33 C8 -0.9(7) . . . . ?
C36 C34 C33 C8 177.0(4) . . . . ?
C35 C34 C33 C1 179.2(4) . . . . ?
C36 C34 C33 C1 -2.9(7) . . . . ?
C9 C8 C33 C34 0.4(7) . . . . ?
C7 C8 C33 C34 -178.5(4) . . . . ?
C9 C8 C33 C1 -179.7(4) . . . . ?
C7 C8 C33 C1 1.4(5) . . . . ?
C6 C1 C33 C34 -179.8(4) . . . . ?
C2 C1 C33 C34 -1.2(7) . . . . ?
C6 C1 C33 C8 0.3(5) . . . . ?
C2 C1 C33 C8 178.9(4) . . . . ?
C14 C32 C31 C14 0.3(6) 2_866 . . . ?
Ge1 C32 C31 C14 174.1(3) 2_866 . . . ?
C32 C14 C31 C32 -0.3(6) 2_866 . . . ?
C13 C14 C31 C32 179.4(3) . . . . ?
Ge1 C15 C16 C17 176.2(3) . . . . ?
C15 C16 C17 C18 177.4(5) . . . . ?
C16 C17 C18 C19 -177.1(5) . . . . ?
C17 C18 C19 C20 177.6(6) . . . . ?
C18 C19 C20 C29 -175.6(8) . . . . ?
Ge1 C21 C22 C23 176.4(3) . . . . ?
C21 C22 C23 C24 174.1(4) . . . . ?
C22 C23 C24 C25 172.8(5) . . . . ?
C23 C24 C25 C26 61.5(7) . . . . ?
C24 C25 C26 C27 64.8(8) . . . . ?
C25 C26 C27 C28 174.9(6) . . . . ?
C19 C20 C29 C30 -176.1(10) . . . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1972849'
loop_
_audit_author_name
_audit_author_address
IDIC
;Shanghai jiaotong University
China
;
_audit_update_record             
;
2019-12-18 deposited with the CCDC.	2020-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H80 N4 O2 S2 [+ solvent]'
_chemical_formula_sum            'C74 H80 N4 O2 S2'
_chemical_formula_weight         1121.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.804(4)
_cell_length_b                   28.586(8)
_cell_length_c                   14.000(5)
_cell_angle_alpha                90
_cell_angle_beta                 118.065(19)
_cell_angle_gamma                90
_cell_volume                     7347(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      67.95

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_F_000             2400
_exptl_transmission_factor_min   0.5778
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.977
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.867
_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      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker d8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33176
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.861
_diffrn_reflns_theta_max         68.449
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6746
_reflns_number_gt                4305
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00033(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6746
_refine_ls_number_parameters     373
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1249
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_ref         0.3212
_refine_ls_wR_factor_gt          0.2849
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.003
_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 0.60028(5) 0.36380(3) 0.42158(9) 0.0624(4) Uani 1 1 d . . . . .
N1 N 0.6994(2) 0.56541(12) 0.4740(4) 0.0940(13) Uani 1 1 d . . . . .
C1 C 0.6815(2) 0.33759(12) 0.4550(3) 0.0621(10) Uani 1 1 d . . . . .
O1 O 0.47154(15) 0.40798(8) 0.3671(3) 0.0739(8) Uani 1 1 d . . . . .
C3 C 0.7122(2) 0.41417(12) 0.4494(3) 0.0635(10) Uani 1 1 d . . . . .
H3 H 0.742198 0.440037 0.454102 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7360(2) 0.36811(12) 0.4663(4) 0.0642(10) Uani 1 1 d . . . . .
N2 N 0.5164(3) 0.65201(13) 0.3892(5) 0.1175(17) Uani 1 1 d . . . . .
C4 C 0.6385(2) 0.41824(12) 0.4246(3) 0.0599(9) Uani 1 1 d . . . . .
C5 C 0.7085(2) 0.28979(12) 0.4745(4) 0.0638(10) Uani 1 1 d . . . . .
C7 C 0.71668(19) 0.20744(12) 0.4993(3) 0.0600(10) Uani 1 1 d . . . . .
C6 C 0.6742(2) 0.24773(12) 0.4735(3) 0.0639(10) Uani 1 1 d . . . . .
H6 H 0.624272 0.246631 0.456102 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6070(2) 0.46345(11) 0.4102(3) 0.0602(9) Uani 1 1 d . . . . .
H8 H 0.639889 0.487925 0.417623 0.072 Uiso 1 1 calc R U . . .
C9 C 0.53922(19) 0.47927(11) 0.3880(3) 0.0568(9) Uani 1 1 d . . . . .
C10 C 0.5178(2) 0.52836(11) 0.3822(3) 0.0574(9) Uani 1 1 d . . . . .
C11 C 0.4389(2) 0.52909(12) 0.3488(3) 0.0590(9) Uani 1 1 d . . . . .
C12 C 0.4135(2) 0.48325(12) 0.3392(3) 0.0579(9) Uani 1 1 d . . . . .
C13 C 0.4752(2) 0.45066(12) 0.3652(3) 0.0611(10) Uani 1 1 d . . . . .
C14 C 0.3421(2) 0.47275(14) 0.3114(4) 0.0685(10) Uani 1 1 d . . . . .
H14 H 0.326282 0.441223 0.305795 0.082 Uiso 1 1 calc R U . . .
C15 C 0.2944(2) 0.50935(15) 0.2921(4) 0.0765(12) Uani 1 1 d . . . . .
H15 H 0.244859 0.503265 0.272348 0.092 Uiso 1 1 calc R U . . .
C16 C 0.3190(2) 0.55517(14) 0.3016(4) 0.0789(13) Uani 1 1 d . . . . .
H16 H 0.285731 0.580071 0.288964 0.095 Uiso 1 1 calc R U . . .
C17 C 0.3896(2) 0.56544(13) 0.3286(4) 0.0716(11) Uani 1 1 d . . . . .
H17 H 0.404972 0.597057 0.333483 0.086 Uiso 1 1 calc R U . . .
C18 C 0.5612(2) 0.56708(12) 0.4052(4) 0.0661(10) Uani 1 1 d . . . . .
C19 C 0.5344(2) 0.61402(13) 0.3954(5) 0.0828(14) Uani 1 1 d . . . . .
C20 C 0.6382(2) 0.56577(12) 0.4428(4) 0.0717(11) Uani 1 1 d . . . . .
C21 C 0.8066(2) 0.34282(12) 0.4943(4) 0.0643(10) Uani 1 1 d . . . . .
C22 C 0.8282(2) 0.34727(13) 0.4041(4) 0.0727(12) Uani 1 1 d . . . . .
H22A H 0.841293 0.380254 0.400332 0.087 Uiso 1 1 calc R U . . .
H22B H 0.872160 0.328019 0.423569 0.087 Uiso 1 1 calc R U . . .
C23 C 0.7706(3) 0.33272(15) 0.2946(5) 0.0900(15) Uani 1 1 d . . . . .
H23A H 0.726514 0.351957 0.274334 0.108 Uiso 1 1 calc R U . . .
H23B H 0.757521 0.299650 0.297533 0.108 Uiso 1 1 calc R U . . .
C24 C 0.7952(3) 0.33799(18) 0.2066(5) 0.0981(16) Uani 1 1 d . . . . .
H24A H 0.806413 0.371285 0.201709 0.118 Uiso 1 1 calc R U . . .
H24B H 0.840453 0.319787 0.228416 0.118 Uiso 1 1 calc R U . . .
C25 C 0.7385(3) 0.32159(17) 0.0969(5) 0.0973(16) Uani 1 1 d . . . . .
H25A H 0.693874 0.340516 0.074775 0.117 Uiso 1 1 calc R U . . .
H25B H 0.726056 0.288689 0.103089 0.117 Uiso 1 1 calc R U . . .
C26 C 0.7608(3) 0.32451(18) 0.0089(5) 0.1028(18) Uani 1 1 d . U . . .
H26A H 0.776272 0.356976 0.005676 0.123 Uiso 1 1 calc R U . . .
H26B H 0.803472 0.303917 0.028518 0.123 Uiso 1 1 calc R U . . .
C27 C 0.7035(3) 0.31123(19) -0.0991(5) 0.0954(15) Uani 1 1 d . U . . .
H27A H 0.661068 0.331969 -0.118468 0.114 Uiso 1 1 calc R U . . .
H27B H 0.687833 0.278896 -0.095287 0.114 Uiso 1 1 calc R U . . .
C28 C 0.7243(4) 0.3134(2) -0.1890(7) 0.123(2) Uani 1 1 d . U . . .
H28A H 0.737453 0.346110 -0.195513 0.148 Uiso 1 1 calc R U . . .
H28B H 0.768211 0.293952 -0.168095 0.148 Uiso 1 1 calc R U . . .
C29 C 0.6667(4) 0.2976(2) -0.2976(5) 0.1065(18) Uani 1 1 d . U . . .
H29A H 0.684778 0.300733 -0.350593 0.160 Uiso 1 1 calc R U . . .
H29B H 0.623031 0.316864 -0.320097 0.160 Uiso 1 1 calc R U . . .
H29C H 0.654708 0.264755 -0.293412 0.160 Uiso 1 1 calc R U . . .
C30 C 0.8698(2) 0.35954(13) 0.6021(4) 0.0725(12) Uani 1 1 d . . . . .
H30A H 0.911024 0.337587 0.622564 0.087 Uiso 1 1 calc R U . . .
H30B H 0.885997 0.390485 0.589854 0.087 Uiso 1 1 calc R U . . .
C31 C 0.8544(3) 0.36380(17) 0.6967(4) 0.0871(14) Uani 1 1 d . . . . .
H31A H 0.839427 0.332842 0.711142 0.104 Uiso 1 1 calc R U . . .
H31B H 0.813169 0.385647 0.677278 0.104 Uiso 1 1 calc R U . . .
C32 C 0.9194(3) 0.3812(3) 0.7992(5) 0.1162(19) Uani 1 1 d . . . . .
H32A H 0.944275 0.406044 0.779718 0.139 Uiso 1 1 calc R U . . .
H32B H 0.954339 0.355048 0.831722 0.139 Uiso 1 1 calc R U . . .
C33 C 0.8989(5) 0.4009(4) 0.8860(7) 0.187(5) Uani 1 1 d . . . . .
H33 H 0.850779 0.399742 0.877003 0.224 Uiso 1 1 calc R U . . .
C34 C 0.9571(6) 0.4202(5) 0.9774(10) 0.228(6) Uani 1 1 d . U . . .
H34A H 0.977018 0.447404 0.956156 0.274 Uiso 1 1 calc R U . . .
H34B H 0.996415 0.396723 1.011959 0.274 Uiso 1 1 calc R U . . .
C35 C 0.9296(7) 0.4360(4) 1.0591(9) 0.210(5) Uani 1 1 d . U . . .
H35A H 0.901683 0.409424 1.066154 0.252 Uiso 1 1 calc R U . . .
H35B H 0.973446 0.439604 1.130242 0.252 Uiso 1 1 calc R U . . .
C36 C 0.8844(4) 0.4787(3) 1.0429(7) 0.148(3) Uani 1 1 d . U . . .
H36A H 0.906503 0.505169 1.023348 0.178 Uiso 1 1 calc R U . . .
H36B H 0.835204 0.473258 0.981741 0.178 Uiso 1 1 calc R U . . .
C37 C 0.8775(4) 0.4912(3) 1.1386(6) 0.143(3) Uani 1 1 d . . . . .
H37A H 0.842983 0.517202 1.120987 0.215 Uiso 1 1 calc R U . . .
H37B H 0.925143 0.500767 1.196717 0.215 Uiso 1 1 calc R U . . .
H37C H 0.859690 0.464210 1.162314 0.215 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 C1 1.699(3) . ?
S1 C4 1.739(4) . ?
N1 C20 1.135(5) . ?
C1 C2 1.381(5) . ?
C1 C5 1.454(5) . ?
O1 C13 1.223(4) . ?
C3 C2 1.387(5) . ?
C3 C4 1.408(5) . ?
C3 H3 0.9500 . ?
C2 C21 1.514(5) . ?
N2 C19 1.139(5) . ?
C4 C8 1.420(4) . ?
C5 C6 1.394(5) . ?
C5 C7 1.424(5) 7_656 ?
C7 C6 1.392(5) . ?
C7 C21 1.532(5) 7_656 ?
C6 H6 0.9500 . ?
C8 C9 1.370(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.463(4) . ?
C9 C13 1.465(5) . ?
C10 C18 1.367(5) . ?
C10 C11 1.481(5) . ?
C11 C17 1.392(5) . ?
C11 C12 1.395(5) . ?
C12 C14 1.381(5) . ?
C12 C13 1.485(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C20 1.433(6) . ?
C18 C19 1.434(5) . ?
C21 C22 1.531(6) . ?
C21 C30 1.539(6) . ?
C22 C23 1.493(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.547(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.505(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.510(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.468(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.511(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.496(9) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.507(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.520(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.569(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.397(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.567(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.491(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.457(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C1 S1 C4 90.22(16) . . ?
C2 C1 C5 110.3(3) . . ?
C2 C1 S1 114.2(3) . . ?
C5 C1 S1 135.5(3) . . ?
C2 C3 C4 112.4(3) . . ?
C2 C3 H3 123.8 . . ?
C4 C3 H3 123.8 . . ?
C1 C2 C3 111.8(3) . . ?
C1 C2 C21 111.9(3) . . ?
C3 C2 C21 136.3(3) . . ?
C3 C4 C8 119.1(3) . . ?
C3 C4 S1 111.4(2) . . ?
C8 C4 S1 129.4(3) . . ?
C6 C5 C7 122.8(3) . 7_656 ?
C6 C5 C1 131.1(3) . . ?
C7 C5 C1 106.0(3) 7_656 . ?
C6 C7 C5 120.3(3) . 7_656 ?
C6 C7 C21 127.7(3) . 7_656 ?
C5 C7 C21 112.0(3) 7_656 7_656 ?
C7 C6 C5 116.9(3) . . ?
C7 C6 H6 121.6 . . ?
C5 C6 H6 121.6 . . ?
C9 C8 C4 133.7(4) . . ?
C9 C8 H8 113.2 . . ?
C4 C8 H8 113.2 . . ?
C8 C9 C10 125.7(3) . . ?
C8 C9 C13 126.8(3) . . ?
C10 C9 C13 107.5(3) . . ?
C18 C10 C9 127.9(3) . . ?
C18 C10 C11 125.0(3) . . ?
C9 C10 C11 107.1(3) . . ?
C17 C11 C12 118.2(3) . . ?
C17 C11 C10 132.5(3) . . ?
C12 C11 C10 109.3(3) . . ?
C14 C12 C11 122.6(3) . . ?
C14 C12 C13 128.6(3) . . ?
C11 C12 C13 108.8(3) . . ?
O1 C13 C9 127.7(3) . . ?
O1 C13 C12 125.2(3) . . ?
C9 C13 C12 107.2(3) . . ?
C15 C14 C12 118.0(4) . . ?
C15 C14 H14 121.0 . . ?
C12 C14 H14 121.0 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C11 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C11 C17 H17 120.4 . . ?
C10 C18 C20 124.4(3) . . ?
C10 C18 C19 123.5(4) . . ?
C20 C18 C19 112.1(3) . . ?
N2 C19 C18 176.8(5) . . ?
N1 C20 C18 178.6(5) . . ?
C2 C21 C22 111.8(3) . . ?
C2 C21 C7 99.6(3) . 7_656 ?
C22 C21 C7 110.5(3) . 7_656 ?
C2 C21 C30 112.5(3) . . ?
C22 C21 C30 109.7(3) . . ?
C7 C21 C30 112.4(3) 7_656 . ?
C23 C22 C21 114.8(3) . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 C24 112.6(4) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 112.9(5) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C24 C25 C26 114.9(5) . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 114.4(5) . . ?
C27 C26 H26A 108.6 . . ?
C25 C26 H26A 108.6 . . ?
C27 C26 H26B 108.6 . . ?
C25 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
C26 C27 C28 115.8(5) . . ?
C26 C27 H27A 108.3 . . ?
C28 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
C28 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
C29 C28 C27 115.4(6) . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28B 108.4 . . ?
C27 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C21 116.8(3) . . ?
C31 C30 H30A 108.1 . . ?
C21 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C21 C30 H30B 108.1 . . ?
H30A C30 H30B 107.3 . . ?
C30 C31 C32 113.1(4) . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 C33 113.7(5) . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 114.7(8) . . ?
C34 C33 H33 122.7 . . ?
C32 C33 H33 122.7 . . ?
C33 C34 C35 109.0(9) . . ?
C33 C34 H34A 109.9 . . ?
C35 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C34 123.2(11) . . ?
C36 C35 H35A 106.5 . . ?
C34 C35 H35A 106.5 . . ?
C36 C35 H35B 106.5 . . ?
C34 C35 H35B 106.5 . . ?
H35A C35 H35B 106.5 . . ?
C37 C36 C35 113.0(8) . . ?
C37 C36 H36A 109.0 . . ?
C35 C36 H36A 109.0 . . ?
C37 C36 H36B 109.0 . . ?
C35 C36 H36B 109.0 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 S1 C1 C2 -1.2(4) . . . . ?
C4 S1 C1 C5 179.4(5) . . . . ?
C5 C1 C2 C3 -179.4(4) . . . . ?
S1 C1 C2 C3 1.1(5) . . . . ?
C5 C1 C2 C21 0.5(5) . . . . ?
S1 C1 C2 C21 -179.0(3) . . . . ?
C4 C3 C2 C1 -0.3(5) . . . . ?
C4 C3 C2 C21 179.9(5) . . . . ?
C2 C3 C4 C8 177.0(4) . . . . ?
C2 C3 C4 S1 -0.6(5) . . . . ?
C1 S1 C4 C3 1.0(3) . . . . ?
C1 S1 C4 C8 -176.2(4) . . . . ?
C2 C1 C5 C6 179.2(4) . . . . ?
S1 C1 C5 C6 -1.4(8) . . . . ?
C2 C1 C5 C7 1.2(5) . . . 7_656 ?
S1 C1 C5 C7 -179.4(4) . . . 7_656 ?
C5 C7 C6 C5 0.3(7) 7_656 . . . ?
C21 C7 C6 C5 179.2(4) 7_656 . . . ?
C7 C5 C6 C7 -0.3(7) 7_656 . . . ?
C1 C5 C6 C7 -178.0(4) . . . . ?
C3 C4 C8 C9 -178.7(4) . . . . ?
S1 C4 C8 C9 -1.6(7) . . . . ?
C4 C8 C9 C10 176.2(4) . . . . ?
C4 C8 C9 C13 -4.2(8) . . . . ?
C8 C9 C10 C18 -5.4(7) . . . . ?
C13 C9 C10 C18 175.0(4) . . . . ?
C8 C9 C10 C11 176.2(4) . . . . ?
C13 C9 C10 C11 -3.5(4) . . . . ?
C18 C10 C11 C17 2.8(7) . . . . ?
C9 C10 C11 C17 -178.7(4) . . . . ?
C18 C10 C11 C12 -176.0(4) . . . . ?
C9 C10 C11 C12 2.5(4) . . . . ?
C17 C11 C12 C14 -0.5(6) . . . . ?
C10 C11 C12 C14 178.5(4) . . . . ?
C17 C11 C12 C13 -179.5(4) . . . . ?
C10 C11 C12 C13 -0.5(4) . . . . ?
C8 C9 C13 O1 3.8(7) . . . . ?
C10 C9 C13 O1 -176.5(4) . . . . ?
C8 C9 C13 C12 -176.4(4) . . . . ?
C10 C9 C13 C12 3.2(4) . . . . ?
C14 C12 C13 O1 -0.9(7) . . . . ?
C11 C12 C13 O1 178.0(4) . . . . ?
C14 C12 C13 C9 179.3(4) . . . . ?
C11 C12 C13 C9 -1.7(4) . . . . ?
C11 C12 C14 C15 0.3(6) . . . . ?
C13 C12 C14 C15 179.1(4) . . . . ?
C12 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C17 0.8(7) . . . . ?
C15 C16 C17 C11 -1.0(7) . . . . ?
C12 C11 C17 C16 0.8(6) . . . . ?
C10 C11 C17 C16 -178.0(4) . . . . ?
C9 C10 C18 C20 -1.6(7) . . . . ?
C11 C10 C18 C20 176.7(4) . . . . ?
C9 C10 C18 C19 179.1(4) . . . . ?
C11 C10 C18 C19 -2.7(7) . . . . ?
C1 C2 C21 C22 114.9(4) . . . . ?
C3 C2 C21 C22 -65.2(7) . . . . ?
C1 C2 C21 C7 -1.8(5) . . . 7_656 ?
C3 C2 C21 C7 178.0(5) . . . 7_656 ?
C1 C2 C21 C30 -121.1(4) . . . . ?
C3 C2 C21 C30 58.7(7) . . . . ?
C2 C21 C22 C23 -53.6(4) . . . . ?
C7 C21 C22 C23 56.4(4) 7_656 . . . ?
C30 C21 C22 C23 -179.1(3) . . . . ?
C21 C22 C23 C24 179.9(3) . . . . ?
C22 C23 C24 C25 177.7(4) . . . . ?
C23 C24 C25 C26 -178.1(4) . . . . ?
C24 C25 C26 C27 -176.3(4) . . . . ?
C25 C26 C27 C28 -179.6(4) . . . . ?
C26 C27 C28 C29 177.1(5) . . . . ?
C2 C21 C30 C31 46.7(5) . . . . ?
C22 C21 C30 C31 171.9(3) . . . . ?
C7 C21 C30 C31 -64.8(4) 7_656 . . . ?
C21 C30 C31 C32 -179.2(4) . . . . ?
C30 C31 C32 C33 161.6(6) . . . . ?
C31 C32 C33 C34 -175.5(10) . . . . ?
C32 C33 C34 C35 -177.2(9) . . . . ?
C33 C34 C35 C36 -74.8(14) . . . . ?
C34 C35 C36 C37 -168.7(9) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.061



