# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_biithia
_database_code_depnum_ccdc_archive 'CCDC 2432301'
loop_
_audit_author_name
_audit_author_address
'Younghun Kim'
;Yonsei University
South Korea
;
_audit_update_record             
;
2025-03-19 deposited with the CCDC.	2026-06-09 downloaded from the CCDC.
;
_audit_creation_date             2025-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H62 N4 S6'
_chemical_formula_sum            'C82 H62 N4 S6'
_chemical_formula_weight         1295.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S N'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.8793(2)
_cell_length_b                   16.1714(2)
_cell_length_c                   56.9401(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.6640(10)
_cell_angle_gamma                90
_cell_volume                     15525.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21734
_cell_measurement_temperature    298
_cell_measurement_theta_max      67.9110
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.77a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'greenish black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5424
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            45317
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.247
_diffrn_reflns_theta_min         2.841
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00 -49.00   0.50    2.29    --  -40.77 -39.00  45.00   86
  2  ω    -43.00  24.00   0.50    2.29    --  -40.77  39.00-159.00  134
  3  ω    -18.00  34.00   0.50    2.29    --   43.89 -39.00  45.00  104
  4  ω     59.00  94.00   0.50    2.29    --   43.89  39.00-159.00   70
  5  ω   -123.00 -82.00   0.50    9.15    --  -93.30 -39.00  45.00   82
  6  ω     81.00 140.00   0.50    9.15    --   96.42  39.00-159.00  118
  7  ω    -59.00 -22.00   0.50    2.29    --  -40.77 -50.00-120.00   74
  8  ω   -107.00 -66.00   0.50    2.29    --  -40.77 -50.00-120.00   82
  9  ω    -12.00  24.00   0.50    2.29    --   43.89 -12.00  30.00   72
 10  ω      8.00  42.00   0.50    2.29    --   43.89-104.00 -30.00   68
 11  ω     66.00 111.00   0.50    2.29    --   43.89 138.00  90.00   90
 12  ω    -10.00  16.00   0.50    2.29    --   43.89 -38.00-120.00   52
 13  ω     49.00  80.00   0.50    2.29    --   43.89-104.00 -30.00   62
 14  ω     76.00 107.00   0.50    2.29    --   43.89 138.00-120.00   62
 15  ω    -10.00  39.00   0.50    2.29    --   43.89 -38.00 -30.00   98
 16  ω     -8.00  18.00   0.50    2.29    --   43.89 -38.00 -90.00   52
 17  ω    -30.00  24.00   0.50    2.29    --   43.89 -12.00  90.00  108
 18  ω    -83.00 -39.00   0.50    9.15    --  -93.30  68.00   0.00   88
 19  ω   -157.00 -86.00   0.50    9.15    --  -93.30 -42.00 -60.00  142
 20  ω    -54.00 -28.00   0.50    9.15    --  -93.30  50.00-120.00   52
 21  ω    -56.00 -27.00   0.50    9.15    --  -93.30  50.00-150.00   58
 22  ω    -58.00 -25.00   0.50    9.15    --  -93.30  59.00 150.00   66
 23  ω    -57.00 -32.00   0.50    9.15    --  -93.30  50.00  60.00   50
 24  ω    -53.00 -27.00   0.50    9.15    --  -93.30  50.00 120.00   52
 25  ω    -53.00 -28.00   0.50    9.15    --  -93.30  50.00 -30.00   50
 26  ω    -57.00 -27.00   0.50    9.15    --  -93.30  50.00   0.00   60
 27  ω    -52.00 -26.00   0.50    9.15    --  -93.30  59.00 -60.00   52
 28  ω    -50.00 -25.00   0.50    9.15    --  -93.30  68.00-150.00   50
 29  ω   -160.00 -79.00   0.50    9.15    --  -93.30 -50.00-120.00  162
 30  ω     34.00  80.00   0.50    9.15    --   96.42 -68.00-120.00   92
 31  ω     31.00  56.00   0.50    9.15    --   96.42 -50.00  90.00   50
 32  ω     29.00  81.00   0.50    9.15    --   96.42 -87.00  60.00  104
 33  ω     29.00  65.00   0.50    9.15    --   96.42 -59.00  60.00   72
 34  ω     50.00  83.00   0.50    9.15    --   96.42 -68.00  90.00   66
 35  ω     30.00  60.00   0.50    9.15    --   96.42 -59.00 -90.00   60
 36  ω     31.00  57.00   0.50    9.15    --   96.42 -50.00 120.00   52
 37  ω     30.00  55.00   0.50    9.15    --   96.42 -50.00 -30.00   50
 38  ω     50.00  76.00   0.50    9.15    --   96.42 -68.00 -60.00   52
 39  ω     48.00  83.00   0.50    9.15    --   96.42 -68.00 150.00   70
 40  ω     30.00  55.00   0.50    9.15    --   96.42 -50.00-180.00   50
 41  ω     99.00 125.00   0.50    9.15    --   96.42 -87.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0391691000
_diffrn_orient_matrix_UB_12      0.0254762000
_diffrn_orient_matrix_UB_13      -0.0228120000
_diffrn_orient_matrix_UB_21      -0.0694001000
_diffrn_orient_matrix_UB_22      -0.0391429000
_diffrn_orient_matrix_UB_23      -0.0146007000
_diffrn_orient_matrix_UB_31      -0.0447160000
_diffrn_orient_matrix_UB_32      0.0830173000
_diffrn_orient_matrix_UB_33      0.0001265000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11087
_reflns_number_total             13988
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.77a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         13988
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+7.8741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1821
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 S4B, C20B, C21B, C22B, C23B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S4A, C20A, C21A, C22A, C23A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S3B, C24B, C25B, C26B, C27B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S3A, C24A, C25A, C26A, C27A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
S4B \\sim C20B \\sim C21B \\sim C22B \\sim C23B: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
S4A \\sim C20A \\sim C21A \\sim C22A \\sim C23A: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
S3B \\sim C24B \\sim C25B \\sim C26B \\sim C27B: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
S3A \\sim C24A \\sim C25A \\sim C26A \\sim C27A: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
3. Others
 Fixed Sof: S3A(0.5) S4A(0.5) C20A(0.5) C21A(0.5) H21A(0.5) C22A(0.5)
 H22A(0.5) C23A(0.5) C24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5)
 C27A(0.5) S3B(0.5) S4B(0.5) C20B(0.5) C21B(0.5) H21B(0.5) C22B(0.5) H22B(0.5)
 C23B(0.5) C24B(0.5) C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C27B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C12(H12), C16(H16), C17(H17),
 C30(H30), C31(H31), C35(H35), C36(H36), C41(H41), C44(H44), C49(H49), C51(H51),
  C58(H58), C60(H60), C67(H67), C69(H69), C76(H76), C78(H78), C21A(H21A),
 C22A(H22A), C25A(H25A), C26A(H26A), C21B(H21B), C22B(H22B), C25B(H25B),
 C26B(H26B)
4.b Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C62(H62A,H62B,
 H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C82(H82A,H82B,H82C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.16889(4) 0.41235(4) 0.61848(2) 0.05824(18) Uani 1 1 d . . . . .
S2 S 0.31836(4) 0.47654(4) 0.66018(2) 0.06185(19) Uani 1 1 d . . . . .
S5 S 0.29463(4) 0.22103(4) 0.61197(2) 0.06063(19) Uani 1 1 d . . . . .
S6 S 0.42520(4) 0.27524(4) 0.64979(2) 0.06026(18) Uani 1 1 d . . . . .
N1 N 0.13096(11) 0.27937(12) 0.58420(4) 0.0541(5) Uani 1 1 d . . . . .
N2 N 0.47748(13) 0.42504(13) 0.68373(4) 0.0578(5) Uani 1 1 d . . . . .
N3 N 0.28478(13) 0.05157(14) 0.56587(4) 0.0655(6) Uani 1 1 d . . . . .
N4 N 0.61743(12) 0.18049(14) 0.67472(4) 0.0571(5) Uani 1 1 d . . . . .
C1 C 0.07207(15) 0.43000(17) 0.60790(5) 0.0617(7) Uani 1 1 d . . . . .
C2 C 0.04102(18) 0.4962(2) 0.61955(7) 0.0842(10) Uani 1 1 d . . . . .
H2 H -0.0109 0.5143 0.6168 0.101 Uiso 1 1 calc R U . . .
C3 C 0.09342(19) 0.5337(2) 0.63570(7) 0.0856(10) Uani 1 1 d . . . . .
H3 H 0.0802 0.5791 0.6447 0.103 Uiso 1 1 calc R U . . .
C4 C 0.16687(16) 0.49699(18) 0.63697(6) 0.0650(7) Uani 1 1 d . . . . .
C5 C 0.23394(16) 0.53015(17) 0.65078(5) 0.0624(7) Uani 1 1 d . . . . .
C6 C 0.23852(18) 0.61141(18) 0.65809(6) 0.0684(7) Uani 1 1 d . . . . .
H6 H 0.1997 0.6506 0.6543 0.082 Uiso 1 1 calc R U . . .
C7 C 0.30636(17) 0.62851(18) 0.67157(5) 0.0644(7) Uani 1 1 d . . . . .
H7 H 0.3170 0.6806 0.6778 0.077 Uiso 1 1 calc R U . . .
C8 C 0.35718(16) 0.56266(16) 0.67504(5) 0.0569(6) Uani 1 1 d . . . . .
C9 C 0.43001(16) 0.56643(16) 0.68937(5) 0.0575(6) Uani 1 1 d . . . . .
C10 C 0.48395(16) 0.50492(16) 0.69313(5) 0.0589(6) Uani 1 1 d . . . . .
C11 C 0.55832(18) 0.51149(18) 0.70693(6) 0.0677(7) Uani 1 1 d . . . . .
H11 H 0.5770 0.5579 0.7151 0.081 Uiso 1 1 calc R U . . .
C12 C 0.59476(18) 0.43841(18) 0.70570(6) 0.0677(7) Uani 1 1 d . . . . .
H12 H 0.6434 0.4238 0.7128 0.081 Uiso 1 1 calc R U . . .
C13 C 0.54271(16) 0.38627(16) 0.69091(5) 0.0566(6) Uani 1 1 d . . . . .
C14 C 0.55816(15) 0.30376(16) 0.68312(5) 0.0539(6) Uani 1 1 d . . . . .
C15 C 0.62222(15) 0.25134(17) 0.68850(5) 0.0564(6) Uani 1 1 d . . . . .
C16 C 0.69127(16) 0.24390(18) 0.70396(5) 0.0599(6) Uani 1 1 d . . . . .
H16 H 0.7085 0.2826 0.7151 0.072 Uiso 1 1 calc R U . . .
C17 C 0.72669(16) 0.17203(17) 0.69964(5) 0.0613(7) Uani 1 1 d . . . . .
H17 H 0.7721 0.1525 0.7077 0.074 Uiso 1 1 calc R U . . .
C18 C 0.68398(15) 0.12846(18) 0.68052(5) 0.0599(6) Uani 1 1 d . . . . .
C19 C 0.70873(17) 0.0569(2) 0.67085(6) 0.0745(9) Uani 1 1 d . . . . .
C28 C 0.35919(18) -0.0722(2) 0.55277(6) 0.0782(9) Uani 1 1 d . . . . .
C29 C 0.29733(17) -0.02014(18) 0.55222(5) 0.0661(7) Uani 1 1 d . . . . .
C30 C 0.22936(16) -0.02279(18) 0.53547(5) 0.0663(7) Uani 1 1 d . . . . .
H30 H 0.2194 -0.0643 0.5244 0.080 Uiso 1 1 calc R U . . .
C31 C 0.18321(16) 0.04392(18) 0.53841(6) 0.0661(7) Uani 1 1 d . . . . .
H31 H 0.1374 0.0568 0.5294 0.079 Uiso 1 1 calc R U . . .
C32 C 0.21592(15) 0.09146(17) 0.55742(5) 0.0613(7) Uani 1 1 d . . . . .
C33 C 0.20218(14) 0.16171(15) 0.57096(5) 0.0543(6) Uani 1 1 d . . . . .
C34 C 0.13850(14) 0.21961(14) 0.56869(5) 0.0516(6) Uani 1 1 d . . . . .
C35 C 0.07482(15) 0.22037(17) 0.55078(5) 0.0614(7) Uani 1 1 d . . . . .
H35 H 0.0688 0.1849 0.5380 0.074 Uiso 1 1 calc R U . . .
C36 C 0.02642(15) 0.28211(16) 0.55626(5) 0.0576(6) Uani 1 1 d . . . . .
H36 H -0.0205 0.2973 0.5482 0.069 Uiso 1 1 calc R U . . .
C37 C 0.06145(13) 0.32064(15) 0.57722(5) 0.0532(6) Uani 1 1 d . . . . .
C38 C 0.03236(14) 0.38717(16) 0.58846(5) 0.0561(6) Uani 1 1 d . . . . .
C39 C 0.26506(14) 0.16186(16) 0.58842(5) 0.0563(6) Uani 1 1 d . . . . .
C40 C 0.31495(15) 0.09468(16) 0.58573(5) 0.0584(6) Uani 1 1 d . . . . .
C41 C 0.37727(15) 0.08996(16) 0.60288(5) 0.0605(7) Uani 1 1 d . . . . .
H41 H 0.4150 0.0481 0.6037 0.073 Uiso 1 1 calc R U . . .
C42 C 0.37516(14) 0.15518(16) 0.61818(5) 0.0548(6) Uani 1 1 d . . . . .
C43 C 0.43329(15) 0.17799(16) 0.63654(5) 0.0555(6) Uani 1 1 d . . . . .
C44 C 0.50034(16) 0.13653(17) 0.64440(5) 0.0586(6) Uani 1 1 d . . . . .
H44 H 0.5139 0.0837 0.6395 0.070 Uiso 1 1 calc R U . . .
C45 C 0.54614(14) 0.18395(16) 0.66079(4) 0.0534(6) Uani 1 1 d . . . . .
C46 C 0.51128(15) 0.25932(16) 0.66586(5) 0.0543(6) Uani 1 1 d . . . . .
C47 C 0.44421(16) 0.64768(16) 0.70161(5) 0.0591(6) Uani 1 1 d . . . . .
C48 C 0.48798(19) 0.71046(18) 0.69138(6) 0.0692(7) Uani 1 1 d . . . . .
C49 C 0.4974(2) 0.78484(19) 0.70302(6) 0.0821(9) Uani 1 1 d . . . . .
H49 H 0.5264 0.8266 0.6962 0.099 Uiso 1 1 calc R U . . .
C50 C 0.4651(2) 0.7995(2) 0.72448(6) 0.0834(10) Uani 1 1 d . . . . .
C51 C 0.4223(2) 0.7373(2) 0.73429(6) 0.0787(9) Uani 1 1 d . . . . .
H51 H 0.4007 0.7464 0.7488 0.094 Uiso 1 1 calc R U . . .
C52 C 0.41008(19) 0.66095(18) 0.72335(5) 0.0672(7) Uani 1 1 d . . . . .
C53 C 0.5238(3) 0.6982(3) 0.66785(7) 0.0972(12) Uani 1 1 d . . . . .
H53A H 0.5695 0.6629 0.6697 0.146 Uiso 1 1 calc R U . . .
H53B H 0.5395 0.7507 0.6617 0.146 Uiso 1 1 calc R U . . .
H53C H 0.4854 0.6731 0.6571 0.146 Uiso 1 1 calc R U . . .
C54 C 0.4767(4) 0.8827(2) 0.73670(9) 0.1224(17) Uani 1 1 d . . . . .
H54A H 0.4263 0.9037 0.7411 0.184 Uiso 1 1 calc R U . . .
H54B H 0.5002 0.9210 0.7262 0.184 Uiso 1 1 calc R U . . .
H54C H 0.5109 0.8760 0.7505 0.184 Uiso 1 1 calc R U . . .
C55 C 0.3616(2) 0.5956(2) 0.73451(6) 0.0887(10) Uani 1 1 d . . . . .
H55A H 0.3409 0.6169 0.7487 0.133 Uiso 1 1 calc R U . . .
H55B H 0.3943 0.5483 0.7381 0.133 Uiso 1 1 calc R U . . .
H55C H 0.3185 0.5798 0.7239 0.133 Uiso 1 1 calc R U . . .
C56 C 0.77605(17) 0.01110(19) 0.68323(6) 0.0707(8) Uani 1 1 d . . . . .
C57 C 0.85318(19) 0.0197(2) 0.67518(6) 0.0795(9) Uani 1 1 d . . . . .
C58 C 0.9143(2) -0.0219(3) 0.68727(7) 0.0895(11) Uani 1 1 d . . . . .
H58 H 0.9656 -0.0161 0.6822 0.107 Uiso 1 1 calc R U . . .
C59 C 0.9024(2) -0.0711(2) 0.70628(8) 0.0906(11) Uani 1 1 d . . . . .
C60 C 0.8260(2) -0.0786(2) 0.71365(7) 0.0876(10) Uani 1 1 d . . . . .
H60 H 0.8171 -0.1121 0.7265 0.105 Uiso 1 1 calc R U . . .
C61 C 0.7618(2) -0.03820(19) 0.70259(7) 0.0781(9) Uani 1 1 d . . . . .
C62 C 0.8708(2) 0.0742(4) 0.65504(8) 0.1160(16) Uani 1 1 d . . . . .
H62A H 0.9268 0.0737 0.6527 0.174 Uiso 1 1 calc R U . . .
H62B H 0.8542 0.1297 0.6583 0.174 Uiso 1 1 calc R U . . .
H62C H 0.8428 0.0545 0.6411 0.174 Uiso 1 1 calc R U . . .
C63 C 0.9704(3) -0.1155(3) 0.71882(9) 0.1227(17) Uani 1 1 d . . . . .
H63A H 1.0192 -0.0881 0.7157 0.184 Uiso 1 1 calc R U . . .
H63B H 0.9723 -0.1716 0.7134 0.184 Uiso 1 1 calc R U . . .
H63C H 0.9630 -0.1150 0.7354 0.184 Uiso 1 1 calc R U . . .
C64 C 0.6797(3) -0.0483(3) 0.71168(10) 0.1119(14) Uani 1 1 d . . . . .
H64A H 0.6604 0.0045 0.7166 0.168 Uiso 1 1 calc R U . . .
H64B H 0.6818 -0.0856 0.7248 0.168 Uiso 1 1 calc R U . . .
H64C H 0.6447 -0.0701 0.6994 0.168 Uiso 1 1 calc R U . . .
C65 C 0.35650(16) -0.14912(18) 0.53816(5) 0.0641(7) Uani 1 1 d . . . . .
C66 C 0.39654(17) -0.15215(18) 0.51738(5) 0.0652(7) Uani 1 1 d . . . . .
C67 C 0.39674(19) -0.2252(2) 0.50469(6) 0.0758(9) Uani 1 1 d . . . . .
H67 H 0.4230 -0.2271 0.4907 0.091 Uiso 1 1 calc R U . . .
C68 C 0.3588(2) -0.2958(2) 0.51232(7) 0.0773(9) Uani 1 1 d . . . . .
C69 C 0.31820(19) -0.2904(2) 0.53253(7) 0.0802(9) Uani 1 1 d . . . . .
H69 H 0.2916 -0.3368 0.5377 0.096 Uiso 1 1 calc R U . . .
C70 C 0.31539(19) -0.2185(2) 0.54549(6) 0.0749(8) Uani 1 1 d . . . . .
C71 C 0.4379(2) -0.0777(2) 0.50834(8) 0.0939(11) Uani 1 1 d . . . . .
H71A H 0.4036 -0.0305 0.5091 0.141 Uiso 1 1 calc R U . . .
H71B H 0.4511 -0.0870 0.4923 0.141 Uiso 1 1 calc R U . . .
H71C H 0.4855 -0.0678 0.5178 0.141 Uiso 1 1 calc R U . . .
C72 C 0.3644(3) -0.3757(3) 0.49866(9) 0.1166(16) Uani 1 1 d . . . . .
H72A H 0.3623 -0.3639 0.4821 0.175 Uiso 1 1 calc R U . . .
H72B H 0.3209 -0.4111 0.5022 0.175 Uiso 1 1 calc R U . . .
H72C H 0.4135 -0.4029 0.5030 0.175 Uiso 1 1 calc R U . . .
C73 C 0.2662(3) -0.2170(3) 0.56713(9) 0.1309(19) Uani 1 1 d . . . . .
H73A H 0.2459 -0.2714 0.5699 0.196 Uiso 1 1 calc R U . . .
H73B H 0.2228 -0.1791 0.5647 0.196 Uiso 1 1 calc R U . . .
H73C H 0.2988 -0.1996 0.5805 0.196 Uiso 1 1 calc R U . . .
C74 C -0.04535(14) 0.42524(17) 0.57981(5) 0.0596(7) Uani 1 1 d . . . . .
C75 C -0.04781(17) 0.4784(2) 0.56062(7) 0.0735(8) Uani 1 1 d . . . . .
C76 C -0.11990(19) 0.5147(2) 0.55348(7) 0.0855(10) Uani 1 1 d . . . . .
H76 H -0.1219 0.5497 0.5405 0.103 Uiso 1 1 calc R U . . .
C77 C -0.18799(19) 0.5001(3) 0.56513(7) 0.0873(10) Uani 1 1 d . . . . .
C78 C -0.18429(17) 0.4478(3) 0.58368(7) 0.0851(10) Uani 1 1 d . . . . .
H78 H -0.2303 0.4375 0.5916 0.102 Uiso 1 1 calc R U . . .
C79 C -0.11442(16) 0.4086(2) 0.59146(6) 0.0705(8) Uani 1 1 d . . . . .
C80 C 0.0245(2) 0.4971(3) 0.54708(9) 0.1111(15) Uani 1 1 d . . . . .
H80A H 0.0100 0.5323 0.5340 0.167 Uiso 1 1 calc R U . . .
H80B H 0.0463 0.4465 0.5414 0.167 Uiso 1 1 calc R U . . .
H80C H 0.0633 0.5245 0.5572 0.167 Uiso 1 1 calc R U . . .
C81 C -0.2651(2) 0.5413(4) 0.55663(9) 0.1340(19) Uani 1 1 d . . . . .
H81A H -0.3090 0.5130 0.5631 0.201 Uiso 1 1 calc R U . . .
H81B H -0.2700 0.5389 0.5398 0.201 Uiso 1 1 calc R U . . .
H81C H -0.2649 0.5980 0.5616 0.201 Uiso 1 1 calc R U . . .
C82 C -0.1138(2) 0.3518(3) 0.61230(7) 0.0978(12) Uani 1 1 d . . . . .
H82A H -0.1669 0.3341 0.6149 0.147 Uiso 1 1 calc R U . . .
H82B H -0.0927 0.3805 0.6260 0.147 Uiso 1 1 calc R U . . .
H82C H -0.0814 0.3045 0.6094 0.147 Uiso 1 1 calc R U . . .
S3A S 0.47922(8) -0.09690(9) 0.58705(3) 0.0526(3) Uani 0.5 1 d . U P A 1
S4A S 0.64880(12) 0.05261(12) 0.62507(4) 0.0541(4) Uani 0.5 1 d . U P A 1
C20A C 0.6700(3) 0.0039(4) 0.65229(10) 0.0485(13) Uani 0.5 1 d . U P A 1
C21A C 0.6571(4) -0.0795(4) 0.65098(12) 0.085(2) Uani 0.5 1 d . U P A 1
H21A H 0.6720 -0.1178 0.6625 0.102 Uiso 0.5 1 calc R U P A 1
C22A C 0.6155(4) -0.0989(3) 0.62812(11) 0.0740(18) Uani 0.5 1 d . U P A 1
H22A H 0.5991 -0.1520 0.6239 0.089 Uiso 0.5 1 calc R U P A 1
C23A C 0.6031(6) -0.0296(7) 0.61331(19) 0.064(3) Uani 0.5 1 d . U P A 1
C24A C 0.5549(4) -0.0271(5) 0.59134(14) 0.0515(17) Uani 0.5 1 d . U P A 1
C25A C 0.5515(3) 0.0336(3) 0.57568(9) 0.0531(12) Uani 0.5 1 d . U P A 1
H25A H 0.5891 0.0756 0.5754 0.064 Uiso 0.5 1 calc R U P A 1
C26A C 0.4830(3) 0.0291(3) 0.55874(9) 0.0544(12) Uani 0.5 1 d . U P A 1
H26A H 0.4714 0.0671 0.5468 0.065 Uiso 0.5 1 calc R U P A 1
C27A C 0.4385(2) -0.0406(3) 0.56336(9) 0.0425(10) Uani 0.5 1 d . U P A 1
S3B S 0.49620(11) -0.01786(14) 0.57248(4) 0.0928(5) Uani 0.5 1 d . U P A 2
S4B S 0.63081(13) -0.04397(14) 0.64005(4) 0.0975(6) Uani 0.5 1 d . U P A 2
C20B C 0.6802(5) 0.0437(6) 0.64511(17) 0.0799(19) Uani 0.5 1 d . U P A 2
C21B C 0.6741(6) 0.0829(8) 0.62447(17) 0.084(2) Uani 0.5 1 d . U P A 2
H21B H 0.6985 0.1344 0.6238 0.101 Uiso 0.5 1 calc R U P A 2
C22B C 0.6394(5) 0.0581(6) 0.6061(2) 0.108(2) Uani 0.5 1 d . U P A 2
H22B H 0.6344 0.0858 0.5918 0.129 Uiso 0.5 1 calc R U P A 2
C23B C 0.6076(9) -0.0250(12) 0.6117(3) 0.094(4) Uani 0.5 1 d . U P A 2
C24B C 0.5409(8) -0.0570(7) 0.5975(2) 0.087(3) Uani 0.5 1 d . U P A 2
C25B C 0.4981(5) -0.1232(6) 0.60509(18) 0.105(2) Uani 0.5 1 d . U P A 2
H25B H 0.5106 -0.1555 0.6183 0.126 Uiso 0.5 1 calc R U P A 2
C26B C 0.4400(8) -0.1324(6) 0.59123(15) 0.108(3) Uani 0.5 1 d . U P A 2
H26B H 0.4090 -0.1790 0.5935 0.129 Uiso 0.5 1 calc R U P A 2
C27B C 0.4171(5) -0.0840(5) 0.57366(15) 0.0822(18) Uani 0.5 1 d . U P A 2


_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 1.739(3) . ?
S1 C4 1.728(3) . ?
S2 C5 1.731(3) . ?
S2 C8 1.741(3) . ?
S5 C39 1.703(3) . ?
S5 C42 1.750(2) . ?
S6 C43 1.752(3) . ?
S6 C46 1.700(3) . ?
N1 C34 1.320(3) . ?
N1 C37 1.392(3) . ?
N2 C10 1.400(3) . ?
N2 C13 1.316(3) . ?
N3 C29 1.418(3) . ?
N3 C32 1.395(3) . ?
N3 C40 1.404(3) . ?
N4 C15 1.389(3) . ?
N4 C18 1.430(3) . ?
N4 C45 1.411(3) . ?
C1 C2 1.376(4) . ?
C1 C38 1.444(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(4) . ?
C4 C5 1.451(4) . ?
C5 C6 1.380(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(4) . ?
C8 C9 1.445(4) . ?
C9 C10 1.359(4) . ?
C9 C47 1.501(4) . ?
C10 C11 1.454(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.336(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.457(4) . ?
C13 C14 1.434(4) . ?
C14 C15 1.397(4) . ?
C14 C46 1.427(4) . ?
C15 C16 1.433(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.335(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.459(4) . ?
C18 C19 1.355(4) . ?
C19 C56 1.504(4) . ?
C19 C20A 1.489(6) . ?
C19 C20B 1.536(9) . ?
C28 C29 1.341(4) . ?
C28 C65 1.495(4) . ?
C28 C27A 1.531(5) . ?
C28 C27B 1.516(8) . ?
C29 C30 1.458(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.346(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.418(4) . ?
C32 C33 1.398(4) . ?
C33 C34 1.427(3) . ?
C33 C39 1.420(3) . ?
C34 C35 1.447(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.336(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.448(4) . ?
C37 C38 1.356(4) . ?
C38 C74 1.511(3) . ?
C39 C40 1.387(3) . ?
C40 C41 1.404(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.370(4) . ?
C42 C43 1.448(4) . ?
C43 C44 1.373(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.410(4) . ?
C45 C46 1.390(4) . ?
C47 C48 1.398(4) . ?
C47 C52 1.406(4) . ?
C48 C49 1.379(4) . ?
C48 C53 1.509(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(5) . ?
C50 C51 1.372(5) . ?
C50 C54 1.524(5) . ?
C51 H51 0.9300 . ?
C51 C52 1.393(4) . ?
C52 C55 1.495(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.407(5) . ?
C56 C61 1.390(5) . ?
C57 C58 1.388(5) . ?
C57 C62 1.487(6) . ?
C58 H58 0.9300 . ?
C58 C59 1.366(6) . ?
C59 C60 1.379(6) . ?
C59 C63 1.505(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.391(5) . ?
C61 C64 1.510(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.391(4) . ?
C65 C70 1.393(5) . ?
C66 C67 1.385(4) . ?
C66 C71 1.495(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.388(5) . ?
C68 C69 1.369(5) . ?
C68 C72 1.513(5) . ?
C69 H69 0.9300 . ?
C69 C70 1.379(5) . ?
C70 C73 1.518(5) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 C75 1.389(4) . ?
C74 C79 1.394(4) . ?
C75 C76 1.395(4) . ?
C75 C80 1.505(5) . ?
C76 H76 0.9300 . ?
C76 C77 1.374(5) . ?
C77 C78 1.353(5) . ?
C77 C81 1.521(4) . ?
C78 H78 0.9300 . ?
C78 C79 1.392(4) . ?
C79 C82 1.500(5) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
S3A C24A 1.713(7) . ?
S3A C27A 1.742(5) . ?
S4A C20A 1.761(6) . ?
S4A C23A 1.663(11) . ?
C20A C21A 1.367(8) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.483(7) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.412(15) . ?
C23A C24A 1.460(10) . ?
C24A C25A 1.326(10) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.472(6) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.387(8) . ?
S3B C24B 1.704(11) . ?
S3B C27B 1.715(9) . ?
S4B C20B 1.663(9) . ?
S4B C23B 1.673(17) . ?
C20B C21B 1.335(13) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.240(13) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.49(2) . ?
C23B C24B 1.451(19) . ?
C24B C25B 1.371(14) . ?
C25B H25B 0.9300 . ?
C25B C26B 1.239(12) . ?
C26B H26B 0.9300 . ?
C26B C27B 1.314(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 C1 92.08(13) . . ?
C5 S2 C8 92.04(13) . . ?
C39 S5 C42 90.78(12) . . ?
C46 S6 C43 90.81(12) . . ?
C34 N1 C37 105.4(2) . . ?
C13 N2 C10 105.8(2) . . ?
C32 N3 C29 109.4(2) . . ?
C32 N3 C40 108.3(2) . . ?
C40 N3 C29 142.2(2) . . ?
C15 N4 C18 109.3(2) . . ?
C15 N4 C45 108.1(2) . . ?
C45 N4 C18 142.5(2) . . ?
C2 C1 S1 109.5(2) . . ?
C2 C1 C38 124.7(2) . . ?
C38 C1 S1 125.6(2) . . ?
C1 C2 H2 122.7 . . ?
C1 C2 C3 114.5(3) . . ?
C3 C2 H2 122.7 . . ?
C2 C3 H3 123.4 . . ?
C4 C3 C2 113.1(3) . . ?
C4 C3 H3 123.4 . . ?
C3 C4 S1 110.7(2) . . ?
C3 C4 C5 123.3(3) . . ?
C5 C4 S1 125.9(2) . . ?
C4 C5 S2 126.4(2) . . ?
C6 C5 S2 110.5(2) . . ?
C6 C5 C4 123.2(3) . . ?
C5 C6 H6 123.4 . . ?
C7 C6 C5 113.2(3) . . ?
C7 C6 H6 123.4 . . ?
C6 C7 H7 122.5 . . ?
C8 C7 C6 114.9(3) . . ?
C8 C7 H7 122.5 . . ?
C7 C8 S2 109.3(2) . . ?
C7 C8 C9 123.8(2) . . ?
C9 C8 S2 126.8(2) . . ?
C8 C9 C47 114.4(2) . . ?
C10 C9 C8 127.2(2) . . ?
C10 C9 C47 118.5(2) . . ?
N2 C10 C11 108.9(2) . . ?
C9 C10 N2 125.1(2) . . ?
C9 C10 C11 125.9(2) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 C10 107.2(2) . . ?
C12 C11 H11 126.4 . . ?
C11 C12 H12 127.0 . . ?
C11 C12 C13 106.0(2) . . ?
C13 C12 H12 127.0 . . ?
N2 C13 C12 112.2(2) . . ?
N2 C13 C14 120.6(2) . . ?
C14 C13 C12 127.1(2) . . ?
C15 C14 C13 130.3(2) . . ?
C15 C14 C46 104.1(2) . . ?
C46 C14 C13 125.3(2) . . ?
N4 C15 C14 110.7(2) . . ?
N4 C15 C16 107.6(2) . . ?
C14 C15 C16 141.7(3) . . ?
C15 C16 H16 125.7 . . ?
C17 C16 C15 108.6(2) . . ?
C17 C16 H16 125.7 . . ?
C16 C17 H17 124.8 . . ?
C16 C17 C18 110.4(2) . . ?
C18 C17 H17 124.8 . . ?
N4 C18 C17 104.1(2) . . ?
C19 C18 N4 131.4(2) . . ?
C19 C18 C17 124.4(2) . . ?
C18 C19 C56 118.1(3) . . ?
C18 C19 C20A 130.3(3) . . ?
C18 C19 C20B 114.7(4) . . ?
C56 C19 C20B 125.1(4) . . ?
C20A C19 C56 110.3(3) . . ?
C29 C28 C65 120.4(2) . . ?
C29 C28 C27A 117.7(3) . . ?
C29 C28 C27B 124.8(3) . . ?
C65 C28 C27A 120.0(3) . . ?
C65 C28 C27B 109.5(3) . . ?
N3 C29 C30 104.5(2) . . ?
C28 C29 N3 129.6(2) . . ?
C28 C29 C30 125.8(3) . . ?
C29 C30 H30 125.1 . . ?
C31 C30 C29 109.7(2) . . ?
C31 C30 H30 125.1 . . ?
C30 C31 H31 125.6 . . ?
C30 C31 C32 108.8(2) . . ?
C32 C31 H31 125.6 . . ?
N3 C32 C31 107.5(2) . . ?
N3 C32 C33 110.0(2) . . ?
C33 C32 C31 142.4(2) . . ?
C32 C33 C34 128.8(2) . . ?
C32 C33 C39 104.5(2) . . ?
C39 C33 C34 126.7(2) . . ?
N1 C34 C33 121.0(2) . . ?
N1 C34 C35 112.0(2) . . ?
C33 C34 C35 127.0(2) . . ?
C34 C35 H35 126.7 . . ?
C36 C35 C34 106.5(2) . . ?
C36 C35 H35 126.7 . . ?
C35 C36 H36 126.8 . . ?
C35 C36 C37 106.5(2) . . ?
C37 C36 H36 126.8 . . ?
N1 C37 C36 109.6(2) . . ?
C38 C37 N1 124.4(2) . . ?
C38 C37 C36 126.0(2) . . ?
C1 C38 C74 114.8(2) . . ?
C37 C38 C1 125.3(2) . . ?
C37 C38 C74 119.8(2) . . ?
C33 C39 S5 137.2(2) . . ?
C40 C39 S5 111.69(19) . . ?
C40 C39 C33 111.1(2) . . ?
C39 C40 N3 106.2(2) . . ?
C39 C40 C41 113.9(2) . . ?
C41 C40 N3 139.9(2) . . ?
C40 C41 H41 124.5 . . ?
C42 C41 C40 111.1(2) . . ?
C42 C41 H41 124.5 . . ?
C41 C42 S5 112.52(19) . . ?
C41 C42 C43 128.2(2) . . ?
C43 C42 S5 119.00(19) . . ?
C42 C43 S6 118.42(18) . . ?
C44 C43 S6 112.17(19) . . ?
C44 C43 C42 129.2(2) . . ?
C43 C44 H44 124.2 . . ?
C43 C44 C45 111.6(2) . . ?
C45 C44 H44 124.2 . . ?
C44 C45 N4 141.0(2) . . ?
C46 C45 N4 106.0(2) . . ?
C46 C45 C44 112.9(2) . . ?
C14 C46 S6 136.6(2) . . ?
C45 C46 S6 112.37(19) . . ?
C45 C46 C14 111.0(2) . . ?
C48 C47 C9 121.2(3) . . ?
C48 C47 C52 120.1(3) . . ?
C52 C47 C9 118.6(3) . . ?
C47 C48 C53 121.0(3) . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 C53 120.0(3) . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.2(3) . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C54 120.5(4) . . ?
C51 C50 C49 118.1(3) . . ?
C51 C50 C54 121.4(4) . . ?
C50 C51 H51 118.7 . . ?
C50 C51 C52 122.5(3) . . ?
C52 C51 H51 118.7 . . ?
C47 C52 C55 121.4(3) . . ?
C51 C52 C47 118.1(3) . . ?
C51 C52 C55 120.5(3) . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 C19 119.2(3) . . ?
C61 C56 C19 119.9(3) . . ?
C61 C56 C57 120.8(3) . . ?
C56 C57 C62 122.1(3) . . ?
C58 C57 C56 117.9(4) . . ?
C58 C57 C62 120.0(3) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 C57 122.8(4) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C60 117.8(3) . . ?
C58 C59 C63 121.1(4) . . ?
C60 C59 C63 121.1(4) . . ?
C59 C60 H60 118.6 . . ?
C59 C60 C61 122.7(4) . . ?
C61 C60 H60 118.6 . . ?
C56 C61 C60 117.9(3) . . ?
C56 C61 C64 122.0(3) . . ?
C60 C61 C64 120.1(4) . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C28 119.9(3) . . ?
C66 C65 C70 119.7(3) . . ?
C70 C65 C28 120.4(3) . . ?
C65 C66 C71 121.2(3) . . ?
C67 C66 C65 119.1(3) . . ?
C67 C66 C71 119.7(3) . . ?
C66 C67 H67 119.1 . . ?
C66 C67 C68 121.7(3) . . ?
C68 C67 H67 119.1 . . ?
C67 C68 C72 120.1(4) . . ?
C69 C68 C67 117.8(3) . . ?
C69 C68 C72 122.1(4) . . ?
C68 C69 H69 118.8 . . ?
C68 C69 C70 122.3(3) . . ?
C70 C69 H69 118.8 . . ?
C65 C70 C73 122.0(3) . . ?
C69 C70 C65 119.3(3) . . ?
C69 C70 C73 118.8(4) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C75 C74 C38 120.1(2) . . ?
C75 C74 C79 119.9(2) . . ?
C79 C74 C38 119.9(3) . . ?
C74 C75 C76 118.9(3) . . ?
C74 C75 C80 122.2(3) . . ?
C76 C75 C80 118.9(3) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 C75 121.6(4) . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C81 119.6(4) . . ?
C78 C77 C76 118.4(3) . . ?
C78 C77 C81 122.0(4) . . ?
C77 C78 H78 118.6 . . ?
C77 C78 C79 122.7(3) . . ?
C79 C78 H78 118.6 . . ?
C74 C79 C82 121.3(3) . . ?
C78 C79 C74 118.4(3) . . ?
C78 C79 C82 120.3(3) . . ?
C75 C80 H80A 109.5 . . ?
C75 C80 H80B 109.5 . . ?
C75 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C24A S3A C27A 91.8(3) . . ?
C23A S4A C20A 93.9(5) . . ?
C19 C20A S4A 115.5(4) . . ?
C21A C20A C19 132.1(5) . . ?
C21A C20A S4A 111.6(4) . . ?
C20A C21A H21A 125.5 . . ?
C20A C21A C22A 108.9(5) . . ?
C22A C21A H21A 125.5 . . ?
C21A C22A H22A 123.0 . . ?
C23A C22A C21A 114.1(5) . . ?
C23A C22A H22A 123.0 . . ?
C22A C23A S4A 109.9(5) . . ?
C22A C23A C24A 126.5(9) . . ?
C24A C23A S4A 123.5(9) . . ?
C23A C24A S3A 119.1(8) . . ?
C25A C24A S3A 112.5(4) . . ?
C25A C24A C23A 127.0(8) . . ?
C24A C25A H25A 122.8 . . ?
C24A C25A C26A 114.3(5) . . ?
C26A C25A H25A 122.8 . . ?
C25A C26A H26A 125.3 . . ?
C27A C26A C25A 109.4(4) . . ?
C27A C26A H26A 125.3 . . ?
C28 C27A S3A 115.9(4) . . ?
C26A C27A C28 131.9(4) . . ?
C26A C27A S3A 112.0(3) . . ?
C24B S3B C27B 92.9(5) . . ?
C20B S4B C23B 95.9(8) . . ?
C19 C20B S4B 114.6(6) . . ?
C21B C20B C19 141.4(9) . . ?
C21B C20B S4B 103.6(8) . . ?
C20B C21B H21B 116.5 . . ?
C22B C21B C20B 127.0(13) . . ?
C22B C21B H21B 116.5 . . ?
C21B C22B H22B 127.1 . . ?
C21B C22B C23B 105.9(13) . . ?
C23B C22B H22B 127.1 . . ?
C22B C23B S4B 107.5(12) . . ?
C24B C23B S4B 127.7(12) . . ?
C24B C23B C22B 118.9(14) . . ?
C23B C24B S3B 129.4(11) . . ?
C25B C24B S3B 109.5(9) . . ?
C25B C24B C23B 120.7(11) . . ?
C24B C25B H25B 126.1 . . ?
C26B C25B C24B 107.8(12) . . ?
C26B C25B H25B 126.1 . . ?
C25B C26B H26B 116.2 . . ?
C25B C26B C27B 127.6(13) . . ?
C27B C26B H26B 116.2 . . ?
C28 C27B S3B 111.4(6) . . ?
C26B C27B C28 146.0(9) . . ?
C26B C27B S3B 101.5(8) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.211 0.000 531.3 155.2 ?
2 0.250 0.289 0.500 531.3 154.4 ?
3 -0.250 0.711 0.500 531.3 155.2 ?
4 -0.250 0.789 0.000 531.3 154.4 ?
5 0.250 0.250 0.750 335.3 93.0 ?
6 0.250 0.250 0.250 335.3 93.0 ?
7 0.750 0.750 0.250 335.3 93.0 ?
8 0.750 0.750 0.750 335.3 93.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.027
_oxdiff_exptl_absorpt_empirical_full_min 0.508
