# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_exp_9345
_database_code_depnum_ccdc_archive 'CCDC 2098243'
loop_
_audit_author_name
_audit_author_address
GCYa
;Qingdao Agricultural University
China
;
_audit_update_record             
;
2021-09-20 deposited with the CCDC.	2022-02-03 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         ?
_chemical_formula_sum            'C54 H46 N6 O4 S0.50'
_chemical_formula_weight         859.00

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      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                   10.0368(4)
_cell_length_b                   13.6087(6)
_cell_length_c                   20.5575(9)
_cell_angle_alpha                92.957(4)
_cell_angle_beta                 95.422(3)
_cell_angle_gamma                90.160(4)
_cell_volume                     2791.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.022
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.928
_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      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20183
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.811
_diffrn_reflns_theta_max         67.230
_diffrn_reflns_theta_full        67.230
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9964
_reflns_number_gt                6551
_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    ?
_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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9964
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2238
_refine_ls_R_factor_gt           0.1736
_refine_ls_wR_factor_ref         0.5070
_refine_ls_wR_factor_gt          0.4665
_refine_ls_goodness_of_fit_ref   1.848
_refine_ls_restrained_S_all      1.848
_refine_ls_shift/su_max          1.394
_refine_ls_shift/su_mean         0.044

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
N1 N 1.0920(6) 0.6484(4) 0.2406(3) 0.0337(13) Uani 1 1 d . . . . .
N2 N 0.8736(7) 0.7959(5) 0.4086(3) 0.0413(15) Uani 1 1 d . . . . .
N3 N 0.7664(7) 0.8224(5) 0.1241(3) 0.0425(15) Uani 1 1 d . . . . .
H3A H 0.697157 0.855809 0.111097 0.051 Uiso 1 1 calc R U . . .
N4 N 1.0347(6) 0.9065(4) 0.7319(3) 0.0386(14) Uani 1 1 d . . . . .
C48 C 1.0447(9) 0.6889(6) 0.6176(4) 0.048(2) Uani 1 1 d . . . . .
H48 H 0.982629 0.642862 0.628170 0.058 Uiso 1 1 calc R U . . .
N6 N 0.8000(7) 0.6370(4) 0.7921(3) 0.0424(15) Uani 1 1 d . . . . .
O1 O 1.1612(6) 0.4992(4) 0.4865(2) 0.0505(15) Uani 1 1 d . . . . .
H1 H 1.232711 0.470917 0.493669 0.076 Uiso 1 1 calc R U . . .
O2 O 1.1934(7) 0.6879(6) 0.0001(3) 0.071(2) Uani 1 1 d . . . . .
H2 H 1.215270 0.633392 0.012340 0.107 Uiso 1 1 calc R U . . .
O3 O 0.6719(5) 0.9631(4) 0.9172(2) 0.0442(13) Uani 1 1 d . . . . .
H3 H 0.619993 0.916208 0.914990 0.066 Uiso 1 1 calc R U . . .
O4 O 1.4049(8) 1.0228(5) 0.5928(4) 0.074(2) Uani 1 1 d . . . . .
H4 H 1.410092 1.044327 0.630935 0.111 Uiso 1 1 calc R U . . .
C1 C 1.1529(8) 0.5345(5) 0.4249(3) 0.0363(17) Uani 1 1 d . . . . .
C2 C 1.0457(7) 0.5918(5) 0.4079(3) 0.0317(15) Uani 1 1 d . . . . .
H2A H 0.983293 0.606469 0.437611 0.038 Uiso 1 1 calc R U . . .
C3 C 1.0303(7) 0.6280(5) 0.3463(3) 0.0303(15) Uani 1 1 d . . . . .
C4 C 1.1245(7) 0.6063(5) 0.3025(3) 0.0288(14) Uani 1 1 d . . . . .
C5 C 1.2346(7) 0.5501(5) 0.3198(3) 0.0325(15) Uani 1 1 d . . . . .
H5 H 1.298641 0.538038 0.290566 0.039 Uiso 1 1 calc R U . . .
C6 C 1.2492(7) 0.5120(5) 0.3806(3) 0.0358(16) Uani 1 1 d . . . . .
H6 H 1.321434 0.471919 0.392502 0.043 Uiso 1 1 calc R U . . .
C7 C 0.9255(7) 0.6915(5) 0.3126(3) 0.0274(14) Uani 1 1 d . . . . .
C8 C 0.7846(7) 0.6453(5) 0.3108(3) 0.0341(16) Uani 1 1 d . . . . .
H8A H 0.725184 0.676013 0.277944 0.041 Uiso 1 1 calc R U . . .
H8B H 0.789067 0.575749 0.298284 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7278(7) 0.6576(5) 0.3765(3) 0.0343(16) Uani 1 1 d . . . . .
C10 C 0.6285(8) 0.5951(7) 0.3926(4) 0.050(2) Uani 1 1 d . . . . .
H10 H 0.597740 0.543777 0.363392 0.060 Uiso 1 1 calc R U . . .
C11 C 0.5727(9) 0.6087(8) 0.4539(5) 0.061(3) Uani 1 1 d . . . . .
H11 H 0.502898 0.568402 0.463327 0.073 Uiso 1 1 calc R U . . .
C12 C 0.6206(9) 0.6794(7) 0.4978(4) 0.054(2) Uani 1 1 d . . . . .
H12 H 0.585873 0.686926 0.538096 0.065 Uiso 1 1 calc R U . . .
C13 C 0.7219(8) 0.7412(6) 0.4830(4) 0.047(2) Uani 1 1 d . . . . .
H13 H 0.755311 0.789466 0.513995 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7751(7) 0.7330(5) 0.4228(3) 0.0354(16) Uani 1 1 d . . . . .
C15 C 0.9369(9) 0.8710(6) 0.4540(4) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.981942 0.841744 0.492035 0.063 Uiso 1 1 calc R U . . .
H15B H 0.871576 0.917732 0.468229 0.063 Uiso 1 1 calc R U . . .
C16 C 1.0382(10) 0.9212(7) 0.4145(5) 0.062(3) Uani 1 1 d . . . . .
H16A H 1.005076 0.984419 0.400664 0.075 Uiso 1 1 calc R U . . .
H16B H 1.123391 0.931151 0.440489 0.075 Uiso 1 1 calc R U . . .
C17 C 1.0529(8) 0.8516(6) 0.3560(4) 0.0462(19) Uani 1 1 d . . . . .
H17A H 1.125913 0.806304 0.365217 0.055 Uiso 1 1 calc R U . . .
H17B H 1.069949 0.887698 0.318161 0.055 Uiso 1 1 calc R U . . .
C18 C 0.9194(7) 0.7965(5) 0.3442(3) 0.0318(15) Uani 1 1 d . . . . .
H18 H 0.857065 0.835251 0.316521 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9776(7) 0.6921(5) 0.2445(3) 0.0284(14) Uani 1 1 d . . . . .
C20 C 0.9140(7) 0.7394(5) 0.1889(3) 0.0308(15) Uani 1 1 d . . . . .
C21 C 0.7933(9) 0.7914(5) 0.1843(4) 0.0423(18) Uani 1 1 d . . . . .
H21 H 0.739652 0.802556 0.218414 0.051 Uiso 1 1 calc R U . . .
C22 C 0.8652(8) 0.7934(5) 0.0858(3) 0.0367(16) Uani 1 1 d . . . . .
C23 C 0.8817(9) 0.8109(6) 0.0209(4) 0.050(2) Uani 1 1 d . . . . .
H23 H 0.819888 0.847702 -0.003884 0.060 Uiso 1 1 calc R U . . .
C24 C 0.9890(10) 0.7732(7) -0.0045(4) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.999076 0.782763 -0.048230 0.067 Uiso 1 1 calc R U . . .
C25 C 1.0867(9) 0.7203(6) 0.0312(4) 0.050(2) Uani 1 1 d . . . . .
C26 C 1.0723(8) 0.7030(5) 0.0969(3) 0.0400(17) Uani 1 1 d . . . . .
H26 H 1.136076 0.667233 0.121362 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9612(8) 0.7403(5) 0.1246(3) 0.0341(16) Uani 1 1 d . . . . .
C28 C 0.7622(7) 0.9482(5) 0.8722(3) 0.0342(16) Uani 1 1 d . . . . .
C29 C 0.8605(8) 1.0217(6) 0.8678(4) 0.0423(18) Uani 1 1 d . . . . .
H29 H 0.862372 1.077513 0.896004 0.051 Uiso 1 1 calc R U . . .
C30 C 0.9522(8) 1.0125(5) 0.8233(3) 0.0389(17) Uani 1 1 d . . . . .
H30 H 1.015730 1.061619 0.820499 0.047 Uiso 1 1 calc R U . . .
C31 C 0.9489(7) 0.9283(5) 0.7821(3) 0.0333(15) Uani 1 1 d . . . . .
C32 C 0.8521(7) 0.8545(5) 0.7859(3) 0.0300(15) Uani 1 1 d . . . . .
C33 C 0.7609(7) 0.8643(5) 0.8305(3) 0.0325(15) Uani 1 1 d . . . . .
H33 H 0.697631 0.815041 0.833116 0.039 Uiso 1 1 calc R U . . .
C34 C 0.8766(7) 0.7759(5) 0.7330(3) 0.0306(15) Uani 1 1 d . . . . .
C35 C 0.9114(7) 0.6752(5) 0.7611(3) 0.0322(15) Uani 1 1 d . . . . .
H35 H 0.930594 0.629008 0.725028 0.039 Uiso 1 1 calc R U . . .
C36 C 1.0268(8) 0.6719(6) 0.8153(4) 0.050(2) Uani 1 1 d . . . . .
H36A H 1.111974 0.663655 0.797051 0.060 Uiso 1 1 calc R U . . .
H36B H 1.030220 0.731471 0.843443 0.060 Uiso 1 1 calc R U . . .
C37 C 0.9936(10) 0.5844(6) 0.8518(5) 0.062(3) Uani 1 1 d . . . . .
H37A H 1.035332 0.589712 0.896410 0.075 Uiso 1 1 calc R U . . .
H37B H 1.023094 0.524193 0.830445 0.075 Uiso 1 1 calc R U . . .
C38 C 0.8419(10) 0.5861(7) 0.8507(4) 0.059(2) Uani 1 1 d . . . . .
H38A H 0.805026 0.519911 0.848156 0.071 Uiso 1 1 calc R U . . .
H38B H 0.814226 0.621410 0.889285 0.071 Uiso 1 1 calc R U . . .
C39 C 0.6687(8) 0.6481(5) 0.7652(4) 0.0382(17) Uani 1 1 d . . . . .
C40 C 0.5634(9) 0.6029(6) 0.7928(4) 0.051(2) Uani 1 1 d . . . . .
H40 H 0.581222 0.565561 0.829260 0.061 Uiso 1 1 calc R U . . .
C41 C 0.4335(10) 0.6138(8) 0.7661(5) 0.065(3) Uani 1 1 d . . . . .
H41 H 0.364136 0.583512 0.784656 0.078 Uiso 1 1 calc R U . . .
C42 C 0.4050(9) 0.6687(9) 0.7123(5) 0.070(3) Uani 1 1 d . . . . .
H42 H 0.317434 0.674516 0.693657 0.084 Uiso 1 1 calc R U . . .
C43 C 0.5108(9) 0.7156(6) 0.6862(4) 0.050(2) Uani 1 1 d . . . . .
H43 H 0.492179 0.753096 0.649987 0.060 Uiso 1 1 calc R U . . .
C44 C 0.6389(7) 0.7081(5) 0.7120(3) 0.0364(16) Uani 1 1 d . . . . .
C45 C 0.7540(7) 0.7608(5) 0.6828(3) 0.0359(16) Uani 1 1 d . . . . .
H45A H 0.779385 0.722051 0.645052 0.043 Uiso 1 1 calc R U . . .
H45B H 0.723309 0.824218 0.668151 0.043 Uiso 1 1 calc R U . . .
C46 C 0.9965(7) 0.8215(5) 0.7037(3) 0.0367(16) Uani 1 1 d . . . . .
C47 C 1.0647(8) 0.7814(5) 0.6497(4) 0.0403(18) Uani 1 1 d . . . . .
N5 N 1.1242(7) 0.6743(5) 0.5705(3) 0.0472(17) Uani 1 1 d . . . . .
H5A H 1.126880 0.622273 0.545024 0.057 Uiso 1 1 calc R U . . .
C49 C 1.2024(8) 0.7578(6) 0.5695(4) 0.045(2) Uani 1 1 d . . . . .
C50 C 1.3005(8) 0.7789(7) 0.5273(4) 0.050(2) Uani 1 1 d . . . . .
H50 H 1.321053 0.733137 0.494640 0.060 Uiso 1 1 calc R U . . .
C51 C 1.3643(9) 0.8674(7) 0.5352(4) 0.054(2) Uani 1 1 d . . . . .
H51 H 1.427594 0.883879 0.507282 0.065 Uiso 1 1 calc R U . . .
C52 C 1.3331(9) 0.9344(7) 0.5868(4) 0.053(2) Uani 1 1 d . . . . .
C53 C 1.2389(7) 0.9158(6) 0.6274(4) 0.0396(17) Uani 1 1 d . . . . .
H53 H 1.219933 0.961805 0.660203 0.047 Uiso 1 1 calc R U . . .
C54 C 1.1693(7) 0.8244(5) 0.6188(3) 0.0341(16) Uani 1 1 d . . . . .
S1 S 0.3457(2) 0.82898(18) 0.88050(12) 0.0606(7) Uani 1 1 d . . . . .
S3 S 0.5388(5) 0.6399(3) 0.0782(3) 0.1331(16) Uani 1 1 d . . . . .
S2 S 0.4737(5) 0.7985(5) 0.2836(2) 0.1454(19) Uani 1 1 d . . . . .
O7 O 0.4793(6) 0.8312(5) 0.9203(3) 0.0612(17) Uani 1 1 d . . . . .
O6 O 0.5915(7) 0.8697(6) 0.2910(4) 0.077(2) Uani 1 1 d . . . . .
C55 C 0.3641(11) 0.9015(10) 0.8119(5) 0.082(3) Uani 1 1 d . . . . .
C56 C 0.2450(11) 0.9119(9) 0.9252(5) 0.076(3) Uani 1 1 d . . . . .
C57 C 0.4104(15) 0.7919(12) 0.3531(8) 0.111(5) Uani 1 1 d . . . . .
C60 C 0.5991(13) 0.6436(8) -0.0054(6) 0.084(3) Uani 1 1 d . . . . .
O5 O 0.4017(13) 0.5796(9) 0.0730(8) 0.168(5) Uani 1 1 d . . . . .
C59 C 0.6677(18) 0.5512(14) 0.1061(10) 0.157(8) Uani 1 1 d . . . . .
C58 C 0.4578(19) 0.8794(10) 0.2538(7) 0.112(7) Uani 1 1 d . . . . .
S4 S 0.5107(7) 0.8831(5) 0.0599(3) 0.186(3) 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
N1 C19 1.302(9) . ?
N1 C4 1.433(8) . ?
N2 C14 1.368(10) . ?
N2 C18 1.441(8) . ?
N2 C15 1.450(9) . ?
N3 C21 1.333(9) . ?
N3 C22 1.369(10) . ?
N4 C46 1.308(9) . ?
N4 C31 1.425(9) . ?
C48 N5 1.320(10) . ?
C48 C47 1.396(10) . ?
N6 C39 1.391(10) . ?
N6 C35 1.447(9) . ?
N6 C38 1.448(10) . ?
O1 C1 1.371(8) . ?
O2 C25 1.361(10) . ?
O3 C28 1.363(8) . ?
O4 C52 1.394(11) . ?
C1 C2 1.361(9) . ?
C1 C6 1.413(10) . ?
C2 C3 1.378(9) . ?
C3 C4 1.387(9) . ?
C3 C7 1.503(9) . ?
C4 C5 1.375(9) . ?
C5 C6 1.374(10) . ?
C7 C19 1.540(8) . ?
C7 C18 1.543(9) . ?
C7 C8 1.542(9) . ?
C8 C9 1.517(9) . ?
C9 C10 1.384(11) . ?
C9 C14 1.411(10) . ?
C10 C11 1.429(12) . ?
C11 C12 1.341(14) . ?
C12 C13 1.383(12) . ?
C13 C14 1.393(9) . ?
C15 C16 1.539(13) . ?
C16 C17 1.510(11) . ?
C17 C18 1.527(10) . ?
C19 C20 1.439(9) . ?
C20 C21 1.403(10) . ?
C20 C27 1.445(9) . ?
C22 C23 1.392(10) . ?
C22 C27 1.416(10) . ?
C23 C24 1.333(12) . ?
C24 C25 1.394(12) . ?
C25 C26 1.404(10) . ?
C26 C27 1.385(10) . ?
C28 C33 1.392(9) . ?
C28 C29 1.415(11) . ?
C29 C30 1.360(10) . ?
C30 C31 1.387(9) . ?
C31 C32 1.406(10) . ?
C32 C33 1.357(9) . ?
C32 C34 1.523(8) . ?
C34 C46 1.538(10) . ?
C34 C35 1.544(9) . ?
C34 C45 1.536(9) . ?
C35 C36 1.531(10) . ?
C36 C37 1.494(13) . ?
C37 C38 1.521(13) . ?
C39 C40 1.401(11) . ?
C39 C44 1.409(10) . ?
C40 C41 1.378(13) . ?
C41 C42 1.374(14) . ?
C42 C43 1.401(13) . ?
C43 C44 1.349(10) . ?
C44 C45 1.543(10) . ?
C46 C47 1.443(9) . ?
C47 C54 1.418(10) . ?
N5 C49 1.381(11) . ?
C49 C50 1.411(11) . ?
C49 C54 1.389(10) . ?
C50 C51 1.357(13) . ?
C51 C52 1.422(12) . ?
C52 C53 1.351(11) . ?
C53 C54 1.420(11) . ?
S1 O7 1.502(7) . ?
S1 C55 1.785(12) . ?
S1 C56 1.793(11) . ?
S3 O5 1.592(14) . ?
S3 C59 1.844(18) . ?
S3 C60 1.880(13) . ?
S2 C58 1.290(12) . ?
S2 O6 1.518(8) . ?
S2 C57 1.623(16) . ?
O6 C58 1.490(19) . ?

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
C19 N1 C4 106.1(5) . . ?
C14 N2 C18 121.8(6) . . ?
C14 N2 C15 124.8(6) . . ?
C18 N2 C15 113.3(6) . . ?
C21 N3 C22 110.1(6) . . ?
C46 N4 C31 107.3(6) . . ?
N5 C48 C47 112.1(8) . . ?
C39 N6 C35 121.2(6) . . ?
C39 N6 C38 125.9(7) . . ?
C35 N6 C38 112.8(6) . . ?
C2 C1 O1 116.6(6) . . ?
C2 C1 C6 121.1(6) . . ?
O1 C1 C6 122.2(6) . . ?
C1 C2 C3 119.4(6) . . ?
C2 C3 C4 119.8(6) . . ?
C2 C3 C7 132.7(6) . . ?
C4 C3 C7 107.5(6) . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 N1 126.4(6) . . ?
C3 C4 N1 112.4(6) . . ?
C4 C5 C6 119.4(6) . . ?
C5 C6 C1 119.1(6) . . ?
C3 C7 C19 99.5(5) . . ?
C3 C7 C18 113.8(5) . . ?
C19 C7 C18 111.5(5) . . ?
C3 C7 C8 111.6(5) . . ?
C19 C7 C8 112.8(5) . . ?
C18 C7 C8 107.6(5) . . ?
C9 C8 C7 111.9(5) . . ?
C10 C9 C14 118.4(7) . . ?
C10 C9 C8 120.8(7) . . ?
C14 C9 C8 120.9(6) . . ?
C9 C10 C11 120.5(8) . . ?
C12 C11 C10 120.3(8) . . ?
C13 C12 C11 119.8(8) . . ?
C12 C13 C14 121.6(8) . . ?
N2 C14 C13 120.8(7) . . ?
N2 C14 C9 120.0(6) . . ?
C13 C14 C9 119.3(7) . . ?
N2 C15 C16 104.3(6) . . ?
C17 C16 C15 105.2(7) . . ?
C16 C17 C18 104.9(7) . . ?
N2 C18 C17 103.3(6) . . ?
N2 C18 C7 111.6(5) . . ?
C17 C18 C7 115.6(6) . . ?
N1 C19 C20 120.1(6) . . ?
N1 C19 C7 114.2(5) . . ?
C20 C19 C7 125.6(6) . . ?
C21 C20 C19 128.2(6) . . ?
C21 C20 C27 105.5(6) . . ?
C19 C20 C27 126.3(6) . . ?
N3 C21 C20 110.2(7) . . ?
N3 C22 C23 130.5(7) . . ?
N3 C22 C27 108.1(6) . . ?
C23 C22 C27 121.4(7) . . ?
C24 C23 C22 117.9(8) . . ?
C23 C24 C25 123.3(8) . . ?
O2 C25 C26 122.9(8) . . ?
O2 C25 C24 117.6(7) . . ?
C26 C25 C24 119.5(8) . . ?
C27 C26 C25 118.6(7) . . ?
C26 C27 C22 119.2(6) . . ?
C26 C27 C20 134.6(7) . . ?
C22 C27 C20 106.2(6) . . ?
O3 C28 C33 122.7(7) . . ?
O3 C28 C29 118.3(6) . . ?
C33 C28 C29 119.0(7) . . ?
C30 C29 C28 121.4(7) . . ?
C29 C30 C31 118.6(7) . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 N4 126.6(7) . . ?
C32 C31 N4 112.6(6) . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 C34 133.6(7) . . ?
C31 C32 C34 106.1(6) . . ?
C32 C33 C28 120.0(7) . . ?
C32 C34 C46 100.6(5) . . ?
C32 C34 C35 112.6(5) . . ?
C46 C34 C35 111.7(6) . . ?
C32 C34 C45 111.7(5) . . ?
C46 C34 C45 112.6(6) . . ?
C35 C34 C45 107.5(5) . . ?
N6 C35 C36 102.5(6) . . ?
N6 C35 C34 110.6(5) . . ?
C36 C35 C34 117.6(6) . . ?
C37 C36 C35 103.4(7) . . ?
C36 C37 C38 104.3(7) . . ?
N6 C38 C37 103.5(7) . . ?
N6 C39 C40 120.1(7) . . ?
N6 C39 C44 120.8(7) . . ?
C40 C39 C44 119.0(8) . . ?
C41 C40 C39 120.0(8) . . ?
C42 C41 C40 120.9(9) . . ?
C41 C42 C43 118.4(9) . . ?
C44 C43 C42 122.2(8) . . ?
C43 C44 C39 119.3(8) . . ?
C43 C44 C45 121.4(7) . . ?
C39 C44 C45 119.3(6) . . ?
C34 C45 C44 111.6(6) . . ?
N4 C46 C47 119.5(7) . . ?
N4 C46 C34 113.4(6) . . ?
C47 C46 C34 127.1(6) . . ?
C48 C47 C54 104.4(7) . . ?
C48 C47 C46 127.1(7) . . ?
C54 C47 C46 128.5(6) . . ?
C48 N5 C49 107.5(6) . . ?
N5 C49 C50 129.2(7) . . ?
N5 C49 C54 108.7(7) . . ?
C50 C49 C54 122.2(8) . . ?
C51 C50 C49 118.8(8) . . ?
C50 C51 C52 119.1(8) . . ?
C53 C52 O4 121.3(8) . . ?
C53 C52 C51 123.0(9) . . ?
O4 C52 C51 115.7(8) . . ?
C52 C53 C54 118.5(7) . . ?
C49 C54 C53 118.5(7) . . ?
C49 C54 C47 107.3(7) . . ?
C53 C54 C47 134.2(6) . . ?
O7 S1 C55 106.3(5) . . ?
O7 S1 C56 104.2(5) . . ?
C55 S1 C56 98.7(5) . . ?
O5 S3 C59 104.8(7) . . ?
O5 S3 C60 109.1(8) . . ?
C59 S3 C60 93.2(8) . . ?
C58 S2 O6 63.5(10) . . ?
C58 S2 C57 117.6(9) . . ?
O6 S2 C57 110.0(7) . . ?
S2 O6 C58 50.8(6) . . ?
S2 C58 O6 65.7(8) . . ?

_refine_diff_density_max         5.398
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.170

