# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_ARG
_database_code_depnum_ccdc_archive 'CCDC 2162986'
loop_
_audit_author_name
_audit_author_address
'Tatiana Gorelik'
;HZI
Germany
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-08-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_ATOM007_ARG                 
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: Electron Diffraction data - isotropic refinement
;
# Added during the CSD deposition process: Monday 11 July 2022 03:10 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Argyrin-D
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C168 H184 N40 O32 S4'
_chemical_formula_weight         3403.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0000 0.0000 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   22.737
_cell_length_b                   22.737
_cell_length_c                   9.143
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4726.7
_cell_formula_units_Z            4
_cell_measurement_temperature    77
_cell_measurement_reflns_used    3478
_cell_measurement_theta_min      0.063
_cell_measurement_theta_max      0.736

_exptl_crystal_description       needle
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.001
_exptl_crystal_size_min          0.0005
_exptl_absorpt_coefficient_mu    0.000
_diffrn_ambient_temperature      77
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_type           electrons
_diffrn_source                   'Transmission Electron Microscope'
_diffrn_measurement_device_type  'TALOS TEM'
_diffrn_measurement_method       'continuous rotation electron difraction'
_diffrn_reflns_number            7966
_diffrn_reflns_av_unetI/netI     0.2243
_diffrn_reflns_av_R_equivalents  0.1639
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         0.063
_diffrn_reflns_theta_max         0.736
_diffrn_reflns_theta_full        0.736
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 0.815
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 0.815
_diffrn_reflns_point_group_measured_fraction_max 0.769
_diffrn_reflns_point_group_measured_fraction_full 0.769
_reflns_number_total             4077
_reflns_number_gt                2508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_max     0.714
_reflns_Friedel_fraction_full    0.715

_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       
'PETS2, Palatinus et al., 2019. Acta Cryst. B75, 512â\/E?522'
_computing_cell_refinement       'XDS, Kabsch 2010. Acta Cryst. D66, 125-132'
_computing_data_reduction        'XDS, Kabsch 2010. Acta Cryst. D66, 125-132'
_computing_structure_solution    
'SHELXD, Sheldrick 2008. Acta Cryst. A64, 112â\/E?122'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'Mercury 4.0, Macrae, et al., 2020. J. Appl. Cryst., 53, 226-235'
_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_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 Kinematical refinement of electron diffraciton data - no absolute configuration refinement,
 isotropic temperature factors
;
_refine_ls_number_reflns         4077
_refine_ls_number_parameters     251
_refine_ls_number_restraints     566
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_gt           0.1780
_refine_ls_wR_factor_ref         0.4327
_refine_ls_wR_factor_gt          0.4023
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_restrained_S_all      1.273
_refine_ls_shift/su_max          2.451
_refine_ls_shift/su_mean         0.010


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 0.3086(9) 0.9939(9) 0.781(2) 0.038(6) Uiso 1 1 d D U . . .
C2 C 0.2751(8) 0.9749(8) 0.6599(19) 0.039(6) Uiso 1 1 d D U . . .
C3 C 0.2152(7) 0.9912(7) 0.6878(19) 0.042(6) Uiso 1 1 d D U . . .
C4 C 0.2141(8) 1.0184(11) 0.827(2) 0.044(6) Uiso 1 1 d D U . . .
C5 C 0.1613(8) 1.0414(11) 0.886(2) 0.040(6) Uiso 1 1 d D U . . .
H5 H 0.161659 1.060509 0.976056 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1079(8) 1.0349(10) 0.808(2) 0.036(6) Uiso 1 1 d D U . . .
H6 H 0.073033 1.049802 0.845928 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1079(8) 1.0054(11) 0.670(2) 0.039(6) Uiso 1 1 d D U . . .
H7 H 0.072774 1.000244 0.619514 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1614(8) 0.9838(11) 0.610(2) 0.041(6) Uiso 1 1 d D U . . .
C9 C 0.1120(13) 0.9528(13) 0.384(3) 0.048(8) Uiso 1 1 d . U . . .
H9A H 0.096037 0.991412 0.367861 0.072 Uiso 1 1 calc R U . . .
H9B H 0.083396 0.928824 0.432554 0.072 Uiso 1 1 calc R U . . .
H9C H 0.121854 0.935406 0.291187 0.072 Uiso 1 1 calc R U . . .
C10 C 0.3740(10) 0.9894(14) 0.820(3) 0.061(8) Uiso 1 1 d D U . . .
H10A H 0.393870 0.965798 0.748157 0.091 Uiso 1 1 calc R U . . .
H10B H 0.378128 0.971428 0.914502 0.091 Uiso 1 1 calc R U . . .
H10C H 0.391071 1.027986 0.821871 0.091 Uiso 1 1 calc R U . . .
O11 O 0.1653(9) 0.9573(9) 0.475(2) 0.058(5) Uiso 1 1 d . U . . .
N12 N 0.2709(8) 1.0213(10) 0.881(2) 0.051(6) Uiso 1 1 d D U . . .
H12 H 0.281187 1.037199 0.962273 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3017(12) 0.9417(9) 0.529(2) 0.039(6) Uiso 1 1 d D U . . .
H13A H 0.342384 0.953163 0.515200 0.047 Uiso 1 1 calc R U . . .
H13B H 0.280054 0.950847 0.440472 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2977(10) 0.8755(9) 0.562(2) 0.047(6) Uiso 1 1 d D U . . .
H14 H 0.315184 0.857190 0.475475 0.057 Uiso 1 1 calc R U . . .
C15 C 0.1398(7) 0.7890(9) 0.8195(18) 0.036(5) Uiso 1 1 d D U . . .
C16 C 0.1660(7) 0.8214(8) 0.9359(17) 0.037(5) Uiso 1 1 d D U . . .
C17 C 0.1789(11) 0.8820(8) 0.953(2) 0.038(6) Uiso 1 1 d D U . . .
H17 H 0.169175 0.908649 0.880150 0.046 Uiso 1 1 calc R U . . .
C18 C 0.2068(11) 0.9018(8) 1.083(2) 0.044(6) Uiso 1 1 d D U . . .
H18 H 0.216601 0.941249 1.093898 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2197(12) 0.8609(9) 1.197(2) 0.052(7) Uiso 1 1 d D U . . .
H19 H 0.235115 0.874237 1.285424 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2090(12) 0.8000(9) 1.176(2) 0.051(7) Uiso 1 1 d D U . . .
H20 H 0.222071 0.772930 1.245097 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1786(12) 0.7807(8) 1.051(2) 0.053(6) Uiso 1 1 d D U . . .
C22 C 0.1346(11) 0.7298(10) 0.867(2) 0.040(6) Uiso 1 1 d D U . . .
H22 H 0.118547 0.699105 0.812527 0.048 Uiso 1 1 calc R U . . .
N23 N 0.1576(10) 0.7251(9) 1.007(2) 0.047(6) Uiso 1 1 d D U . . .
H23 H 0.158821 0.693545 1.058260 0.057 Uiso 1 1 calc R U . . .
C24 C 0.1181(10) 0.8121(11) 0.6719(18) 0.031(5) Uiso 1 1 d D U . . .
H24A H 0.120630 0.854641 0.671810 0.037 Uiso 1 1 calc R U . . .
H24B H 0.077044 0.801477 0.659977 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1532(8) 0.7880(9) 0.541(2) 0.029(5) Uiso 1 1 d D U . . .
H25 H 0.138981 0.805162 0.449531 0.035 Uiso 1 1 calc R U . . .
C26 C 0.2188(9) 0.7975(9) 0.557(2) 0.034(6) Uiso 1 1 d D U . . .
C27 C 0.0927(9) 0.7018(9) 0.483(2) 0.035(6) Uiso 1 1 d D U . . .
C28 C 0.0851(10) 0.6364(9) 0.511(2) 0.040(6) Uiso 1 1 d D U . . .
C29 C 0.0317(11) 0.6067(11) 0.481(3) 0.055(7) Uiso 1 1 d D U . . .
H29A H -0.001741 0.622651 0.437237 0.066 Uiso 1 1 calc R U . . .
C30 C 0.1121(10) 0.5485(10) 0.605(2) 0.053(6) Uiso 1 1 d D U . . .
C31 C 0.1516(11) 0.5008(12) 0.673(2) 0.056(7) Uiso 1 1 d D U . . .
H31 H 0.133625 0.462054 0.660146 0.067 Uiso 1 1 calc R U . . .
C32 C 0.2126(13) 0.5022(16) 0.599(4) 0.073(10) Uiso 1 1 d D U . . .
H32A H 0.208415 0.492854 0.497481 0.110 Uiso 1 1 calc R U . . .
H32B H 0.237900 0.473901 0.645133 0.110 Uiso 1 1 calc R U . . .
H32C H 0.229322 0.540775 0.609259 0.110 Uiso 1 1 calc R U . . .
C33 C 0.1242(9) 0.4788(10) 0.925(2) 0.051(6) Uiso 1 1 d D U . . .
C34 C 0.1350(11) 0.4913(12) 1.088(2) 0.046(6) Uiso 1 1 d D U . . .
H34A H 0.102731 0.515114 1.123886 0.055 Uiso 1 1 calc R U . . .
H34B H 0.133801 0.454172 1.140138 0.055 Uiso 1 1 calc R U . . .
C35 C 0.2392(12) 0.4838(13) 1.139(3) 0.056(8) Uiso 1 1 d D U . . .
H35A H 0.271544 0.506024 1.178307 0.067 Uiso 1 1 calc R U . . .
H35B H 0.249772 0.468348 1.045306 0.067 Uiso 1 1 calc R U . . .
H35C H 0.230181 0.451877 1.204516 0.067 Uiso 1 1 calc R U . . .
C36 C 0.1903(11) 0.5823(10) 1.142(2) 0.057(7) Uiso 1 1 d D U . . .
C37 C 0.2465(10) 0.6144(12) 1.189(3) 0.056(7) Uiso 1 1 d D U . . .
C38 C 0.2535(14) 0.6286(14) 1.337(3) 0.057(8) Uiso 1 1 d . U . . .
H38A H 0.283964 0.653263 1.365810 0.085 Uiso 1 1 calc R U . . .
H38B H 0.227707 0.613356 1.406032 0.085 Uiso 1 1 calc R U . . .
C39 C 0.2846(11) 0.6288(11) 0.934(2) 0.054(6) Uiso 1 1 d D U . . .
C40 C 0.3338(11) 0.6617(10) 0.854(2) 0.048(6) Uiso 1 1 d D U . . .
H40 H 0.371523 0.655812 0.903391 0.058 Uiso 1 1 calc R U . . .
C41 C 0.3363(12) 0.6369(12) 0.697(2) 0.045(7) Uiso 1 1 d D U . . .
H41A H 0.298700 0.642376 0.649428 0.054 Uiso 1 1 calc R U . . .
H41B H 0.344754 0.595071 0.700621 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3848(14) 0.6690(15) 0.612(4) 0.076(10) Uiso 1 1 d D U . . .
H42A H 0.392698 0.648219 0.522361 0.114 Uiso 1 1 calc R U . . .
H42B H 0.419958 0.670702 0.669594 0.114 Uiso 1 1 calc R U . . .
H42C H 0.372012 0.708249 0.589197 0.114 Uiso 1 1 calc R U . . .
C43 C 0.3421(9) 0.7582(9) 0.964(2) 0.043(6) Uiso 1 1 d D U . . .
N44 N 0.3057(9) 0.8452(8) 0.8164(18) 0.044(5) Uiso 1 1 d D U . . .
H44 H 0.268429 0.851595 0.820062 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3367(9) 0.8542(10) 0.686(2) 0.041(6) Uiso 1 1 d D U . . .
N46 N 0.2381(9) 0.8560(9) 0.5579(18) 0.045(5) Uiso 1 1 d D U . . .
H46 H 0.211411 0.882831 0.555388 0.054 Uiso 1 1 calc R U . . .
N47 N 0.1438(9) 0.7260(9) 0.542(2) 0.053(6) Uiso 1 1 d D U . . .
H47 H 0.169934 0.703278 0.579935 0.063 Uiso 1 1 calc R U . . .
N48 N 0.1303(9) 0.6052(9) 0.581(2) 0.050(6) Uiso 1 1 d D U . . .
N49 N 0.1582(10) 0.5131(10) 0.827(2) 0.056(6) Uiso 1 1 d D U . . .
H49 H 0.181771 0.539972 0.857544 0.068 Uiso 1 1 calc R U . . .
N50 N 0.1895(9) 0.5207(9) 1.125(2) 0.058(6) Uiso 1 1 d D U . . .
N51 N 0.2865(10) 0.6382(9) 1.085(2) 0.056(6) Uiso 1 1 d D U . . .
H51 H 0.314227 0.660293 1.117629 0.068 Uiso 1 1 calc R U . . .
N52 N 0.3196(10) 0.7235(9) 0.847(2) 0.056(6) Uiso 1 1 d D U . . .
H52 H 0.298956 0.738394 0.777870 0.067 Uiso 1 1 calc R U . . .
C53 C 0.3367(12) 0.8253(9) 0.943(2) 0.044(6) Uiso 1 1 d D U . . .
H53A H 0.317211 0.841329 1.028984 0.053 Uiso 1 1 calc R U . . .
H53B H 0.376028 0.841719 0.940641 0.053 Uiso 1 1 calc R U . . .
O54 O 0.2564(9) 0.7600(9) 0.566(2) 0.064(6) Uiso 1 1 d D U . . .
O55 O 0.0520(9) 0.7303(9) 0.435(2) 0.067(6) Uiso 1 1 d D U . . .
O56 O 0.0882(11) 0.4423(11) 0.887(3) 0.088(8) Uiso 1 1 d D U . . .
O57 O 0.1459(11) 0.6120(11) 1.119(3) 0.087(8) Uiso 1 1 d D U . . .
O58 O 0.2469(13) 0.5958(13) 0.887(3) 0.122(10) Uiso 1 1 d D U . . .
O59 O 0.3664(11) 0.7373(11) 1.072(2) 0.089(8) Uiso 1 1 d D U . . .
O60 O 0.3899(9) 0.8458(9) 0.676(2) 0.067(6) Uiso 1 1 d D U . . .
S61 S 0.0408(5) 0.5336(5) 0.5413(12) 0.091(3) 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
C1 N12 1.40(2) . ?
C1 C2 1.411(18) . ?
C1 C10 1.533(19) . ?
C2 C3 1.435(17) . ?
C2 C13 1.538(19) . ?
C3 C4 1.412(16) . ?
C3 C8 1.425(16) . ?
C4 N12 1.384(19) . ?
C4 C5 1.419(16) . ?
C5 C6 1.417(16) . ?
C6 C7 1.426(16) . ?
C7 C8 1.423(17) . ?
C8 O11 1.38(3) . ?
C9 O11 1.47(3) . ?
C13 C14 1.539(19) . ?
C14 N46 1.426(18) . ?
C14 C45 1.518(19) . ?
C15 C22 1.418(18) . ?
C15 C16 1.426(17) . ?
C15 C24 1.530(18) . ?
C16 C17 1.417(16) . ?
C16 C21 1.428(16) . ?
C17 C18 1.418(16) . ?
C18 C19 1.427(16) . ?
C19 C20 1.418(16) . ?
C20 C21 1.411(16) . ?
C21 N23 1.409(19) . ?
C22 N23 1.39(2) . ?
C24 C25 1.538(18) . ?
C25 N47 1.424(18) . ?
C25 C26 1.515(19) . ?
C26 O54 1.209(19) . ?
C26 N46 1.400(18) . ?
C27 O55 1.212(19) . ?
C27 N47 1.397(18) . ?
C27 C28 1.517(19) . ?
C28 N48 1.40(2) . ?
C28 C29 1.417(19) . ?
C29 S61 1.77(3) . ?
C30 N48 1.37(2) . ?
C30 C31 1.540(19) . ?
C30 S61 1.76(2) . ?
C31 N49 1.437(19) . ?
C31 C32 1.54(2) . ?
C33 O56 1.22(2) . ?
C33 N49 1.421(18) . ?
C33 C34 1.533(19) . ?
C34 N50 1.447(18) . ?
C35 N50 1.414(19) . ?
C36 O57 1.23(2) . ?
C36 N50 1.410(18) . ?
C36 C37 1.53(2) . ?
C37 N51 1.424(19) . ?
C37 C38 1.40(4) . ?
C39 O58 1.22(2) . ?
C39 N51 1.393(19) . ?
C39 C40 1.54(2) . ?
C40 N52 1.443(19) . ?
C40 C41 1.537(19) . ?
C41 C42 1.54(2) . ?
C43 O59 1.228(19) . ?
C43 N52 1.422(18) . ?
C43 C53 1.542(19) . ?
N44 C45 1.400(18) . ?
N44 C53 1.433(18) . ?
C45 O60 1.227(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
N12 C1 C2 108.5(17) . . ?
N12 C1 C10 118.1(19) . . ?
C2 C1 C10 133(2) . . ?
C1 C2 C3 107.2(16) . . ?
C1 C2 C13 123.2(19) . . ?
C3 C2 C13 129.7(18) . . ?
C4 C3 C8 119.1(11) . . ?
C4 C3 C2 106.8(15) . . ?
C8 C3 C2 134.1(15) . . ?
N12 C4 C3 109.1(16) . . ?
N12 C4 C5 129.4(17) . . ?
C3 C4 C5 121.4(12) . . ?
C6 C5 C4 119.5(12) . . ?
C5 C6 C7 119.7(12) . . ?
C8 C7 C6 120.2(12) . . ?
O11 C8 C7 123.6(17) . . ?
O11 C8 C3 116.4(17) . . ?
C7 C8 C3 120.0(12) . . ?
C8 O11 C9 119(2) . . ?
C4 N12 C1 108.4(18) . . ?
C2 C13 C14 107.7(17) . . ?
N46 C14 C45 118.6(16) . . ?
N46 C14 C13 110.7(19) . . ?
C45 C14 C13 115.1(18) . . ?
C22 C15 C16 107.4(17) . . ?
C22 C15 C24 124.6(18) . . ?
C16 C15 C24 128.0(19) . . ?
C17 C16 C15 132.4(16) . . ?
C17 C16 C21 120.4(12) . . ?
C15 C16 C21 107.2(15) . . ?
C16 C17 C18 119.7(12) . . ?
C17 C18 C19 119.8(12) . . ?
C20 C19 C18 120.1(12) . . ?
C21 C20 C19 119.9(12) . . ?
C20 C21 N23 132.7(17) . . ?
C20 C21 C16 119.6(12) . . ?
N23 C21 C16 107.7(16) . . ?
N23 C22 C15 108.8(19) . . ?
C22 N23 C21 108.8(19) . . ?
C15 C24 C25 113.3(14) . . ?
N47 C25 C26 106.8(17) . . ?
N47 C25 C24 105.6(15) . . ?
C26 C25 C24 112.7(17) . . ?
O54 C26 N46 117(2) . . ?
O54 C26 C25 127(2) . . ?
N46 C26 C25 116.4(18) . . ?
O55 C27 N47 124(2) . . ?
O55 C27 C28 120(2) . . ?
N47 C27 C28 114.6(19) . . ?
N48 C28 C29 118(2) . . ?
N48 C28 C27 119.3(19) . . ?
C29 C28 C27 122.1(19) . . ?
C28 C29 S61 106.7(18) . . ?
N48 C30 C31 123(2) . . ?
N48 C30 S61 113.9(17) . . ?
C31 C30 S61 122.5(18) . . ?
N49 C31 C30 108.7(19) . . ?
N49 C31 C32 109(2) . . ?
C30 C31 C32 109(2) . . ?
O56 C33 N49 124(2) . . ?
O56 C33 C34 121(2) . . ?
N49 C33 C34 115.2(19) . . ?
N50 C34 C33 116.8(19) . . ?
O57 C36 N50 121(2) . . ?
O57 C36 C37 118(2) . . ?
N50 C36 C37 121(2) . . ?
N51 C37 C38 119(2) . . ?
N51 C37 C36 122(2) . . ?
C38 C37 C36 119(2) . . ?
O58 C39 N51 118(3) . . ?
O58 C39 C40 130(2) . . ?
N51 C39 C40 112(2) . . ?
N52 C40 C39 109.3(19) . . ?
N52 C40 C41 109(2) . . ?
C39 C40 C41 107.2(19) . . ?
C40 C41 C42 109(2) . . ?
O59 C43 N52 123(2) . . ?
O59 C43 C53 121(2) . . ?
N52 C43 C53 115.3(19) . . ?
C45 N44 C53 119(2) . . ?
O60 C45 N44 122(2) . . ?
O60 C45 C14 125(2) . . ?
N44 C45 C14 112.7(18) . . ?
C26 N46 C14 126(2) . . ?
C27 N47 C25 121(2) . . ?
C30 N48 C28 109(2) . . ?
C33 N49 C31 117(2) . . ?
C36 N50 C35 125(2) . . ?
C36 N50 C34 120(2) . . ?
C35 N50 C34 116(2) . . ?
C39 N51 C37 126(2) . . ?
C43 N52 C40 115(2) . . ?
N44 C53 C43 116.9(16) . . ?
C30 S61 C29 91.8(12) . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.148



