# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_exp_1088_auto
_database_code_depnum_ccdc_archive 'CCDC 2094553'
loop_
_audit_author_name
_audit_author_address
'Jinshan Wang'
;Yancheng Institute of Technology
China
;
_audit_update_record             
;
2021-07-06 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        BTSO
_chemical_formula_moiety         'C30 H19 N O2 S'
_chemical_formula_sum            'C30 H19 N O2 S'
_chemical_formula_weight         457.52
_chemical_melting_point          ?
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'

_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   36.8845(4)
_cell_length_b                   13.32330(10)
_cell_length_c                   32.8389(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.8620(10)
_cell_angle_gamma                90
_cell_volume                     15793.2(3)
_cell_formula_units_Z            28
_cell_measurement_reflns_used    39994
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0610
_cell_measurement_theta_min      2.4460
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.806
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6664
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            165960
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.357
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  70.00   0.50    0.50    --   42.20  65.00 -90.00  102
  2  ω    -46.00  65.00   0.50    0.50    --   42.20 -82.00   0.00  222
  3  ω     74.00 115.00   0.50    0.50    --   42.20  65.00 -90.00   82
  4  ω     -5.00  20.00   0.50    0.50    --   42.20 -82.00  30.00   50
  5  ω    -41.00 -15.00   0.50    0.50    --   42.20 -82.00  30.00   52
  6  ω     41.00  66.00   0.50    0.50    --   42.20 -77.00 150.00   50
  7  ω    -17.00   9.00   0.50    0.50    --   42.20 -82.00  90.00   52
  8  ω    -22.00  42.00   0.50    0.50    --   42.20 -82.00 -60.00  128
  9  ω    -47.00  18.00   0.50    0.50    --   42.20 -82.00 120.00  130
 10  ω     33.00  61.00   0.50    0.50    --   42.20 -77.00  60.00   56
 11  ω     25.00  70.00   0.50    0.50    --   42.20 -82.00  30.00   90
 12  ω    -46.00  70.00   0.50    0.50    --   42.20 -82.00 -90.00  232
 13  ω     54.00 100.00   0.50    0.50    --   42.20  77.00   0.00   92
 14  ω    -17.00  27.00   0.50    0.50    --   42.20 -77.00  60.00   88
 15  ω     33.00  65.00   0.50    0.50    --   42.20 -82.00-180.00   64
 16  ω    -42.00  37.00   0.50    0.50    --   42.20 -77.00 150.00  158
 17  ω     43.00  68.00   0.50    0.50    --   42.20 -82.00  90.00   50
 18  ω     38.00  63.00   0.50    0.50    --   42.20 -82.00 120.00   50
 19  ω    -30.00  12.00   0.50    0.50    --   42.20 -82.00-120.00   84
 20  ω     81.00 121.00   0.50    0.50    --   42.20  65.00 150.00   80
 21  ω     45.00  70.00   0.50    0.50    --   42.20  65.00 150.00   50
 22  ω    -47.00 -22.00   0.50    0.50    --   42.20 -77.00  60.00   50
 23  ω      6.00  64.00   0.50    0.50    --   42.20 -65.00 120.00  116
 24  ω    106.00 131.00   0.50    0.50    --   42.20  77.00   0.00   50
 25  ω     10.00  36.00   0.50    1.00    --   93.70 -82.00 150.00   52
 26  ω      4.00 134.00   0.50    1.00    --   93.70  25.00 150.00  260
 27  ω    120.00 153.00   0.50    1.00    --   93.70  25.00  60.00   66
 28  ω     60.00  93.00   0.50    1.00    --   93.70 -82.00  90.00   66
 29  ω      4.00 107.00   0.50    1.00    --   93.70  25.00  60.00  206
 30  ω     79.00 105.00   0.50    1.00    --   93.70 -82.00 -60.00   52
 31  ω     69.00 124.00   0.50    1.00    --   93.70 -42.00 150.00  110
 32  ω     27.00  97.00   0.50    1.00    --   93.70 -82.00   0.00  140
 33  ω     22.00 110.00   0.50    1.00    --   93.70 -82.00-120.00  176
 34  ω     53.00 121.00   0.50    1.00    --   93.70 -59.00  30.00  136
 35  ω     18.00  71.00   0.50    1.00    --   93.70 -82.00 -60.00  106
 36  ω     73.00 108.00   0.50    1.00    --   93.70 -82.00  60.00   70
 37  ω     12.00  92.00   0.50    1.00    --   93.70 -82.00-150.00  160
 38  ω     16.00  46.00   0.50    1.00    --   93.70 -42.00 150.00   60
 39  ω    151.00 177.00   0.50    1.00    --   93.70  59.00  30.00   52
 40  ω     28.00  96.00   0.50    1.00    --   93.70 -82.00 -30.00  136
 41  ω     68.00 102.00   0.50    1.00    --   93.70 -82.00 120.00   68
 42  ω     82.00 108.00   0.50    1.00    --   93.70  59.00  30.00   52
 43  ω     25.00  94.00   0.50    1.00    --   93.70 -82.00  30.00  138
 44  ω     42.00  67.00   0.50    1.00    --   93.70 -82.00 -90.00   50
 45  ω     74.00 100.00   0.50    1.00    --   93.70 -82.00 -90.00   52
 46  ω      5.00  30.00   0.50    1.00    --   93.70 -59.00-150.00   50
 47  ω     71.00  98.00   0.50    1.00    --   93.70 -82.00 150.00   54
 48  ω      4.00 102.00   0.50    1.00    --   93.70 -82.00-180.00  196
 49  ω     31.00  59.00   0.50    1.00    --   93.70 -77.00 150.00   56
 50  ω      4.00 183.00   0.50    1.00    --   93.70  -8.00-180.00  358
 51  ω     42.00 123.00   0.50    1.00    --   93.70 -42.00   0.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0251215000
_diffrn_orient_matrix_UB_12      -0.0093619000
_diffrn_orient_matrix_UB_13      0.0319217000
_diffrn_orient_matrix_UB_21      0.0242885000
_diffrn_orient_matrix_UB_22      0.0768895000
_diffrn_orient_matrix_UB_23      0.0282951000
_diffrn_orient_matrix_UB_31      -0.0244991000
_diffrn_orient_matrix_UB_32      0.0858451000
_diffrn_orient_matrix_UB_33      -0.0218932000
_diffrn_oxdiff_digest_frames     
;
01f8dff5b82af4a5b000dc5a6eb02ef5770003967b5
;
_diffrn_oxdiff_digest_hkl        
;
011b4c25e272193a4cb82918cc5800c221903b
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17052
_reflns_number_total             28733
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.279
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.000086(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2144
_refine_ls_number_reflns         28733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+2.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C38(H38), C39(H39), C40(H40), C43(H43), C45(H45), C46(H46), C49(H49), C50(H50),
  C52(H52), C53(H53), C56(H56), C57(H57), C58(H58), C59(H59), C60(H60),
 C61(H61), C62(H62), C63(H63), C64(H64), C69(H69), C70(H70), C71(H71), C74(H74),
  C76(H76), C77(H77), C80(H80), C81(H81), C82(H82), C83(H83), C86(H86),
 C87(H87), C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93), C96(H96),
  C98(H98), C99(H99), C100(H100), C104(H104), C107(H107), C108(H108),
 C110(H110), C111(H111), C112(H112), C113(H113), C115(H115), C116(H116),
 C118(H118), C119(H119), C120(H120), C121(H121), C122(H122), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C134(H134), C137(H137),
 C138(H138), C140(H140), C141(H141), C142(H142), C143(H143), C146(H146),
 C147(H147), C148(H148), C149(H149), C150(H150), C151(H151), C152(H152),
 C153(H153), C156(H156), C158(H158), C159(H159), C160(H160), C164(H164),
 C165(H165), C168(H168), C170(H170), C171(H171), C172(H172), C173(H173),
 C176(H176), C177(H177), C178(H178), C179(H179), C180(H180), C182(H182),
 C183(H183), C184(H184), C185(H185), C190(H190), C191(H191), C192(H192),
 C194(H194), C197(H197), C198(H198), C199(H199), C202(H202), C203(H203),
 C204(H204), C206(H206), C207(H207), C208(H208), C209(H209), C210(H210)
;
_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 -0.00623(2) 1.24215(4) 0.42234(2) 0.05002(14) Uani 1 1 d . . . . .
O1 O -0.01173(5) 1.16472(13) 0.45091(5) 0.0707(5) Uani 1 1 d . . . . .
O2 O 0.02333(4) 1.31150(12) 0.43630(5) 0.0724(5) Uani 1 1 d . . . . .
N1 N 0.16089(5) 1.06814(14) 0.47393(6) 0.0567(5) Uani 1 1 d . . . . .
C1 C -0.09922(7) 1.41330(19) 0.40282(10) 0.0790(8) Uani 1 1 d . . . . .
H1 H -0.112213 1.457701 0.416355 0.095 Uiso 1 1 calc R . . . .
C2 C -0.06664(7) 1.37078(17) 0.42435(8) 0.0661(6) Uani 1 1 d . . . . .
H2 H -0.057330 1.385694 0.452205 0.079 Uiso 1 1 calc R . . . .
C3 C -0.04844(6) 1.30490(15) 0.40260(7) 0.0512(5) Uani 1 1 d . . . . .
C4 C -0.11263(7) 1.39050(18) 0.36147(9) 0.0755(8) Uani 1 1 d . . . . .
H4 H -0.134576 1.420005 0.347644 0.091 Uiso 1 1 calc R . . . .
C5 C -0.09424(6) 1.32483(16) 0.34004(8) 0.0604(6) Uani 1 1 d . . . . .
H5 H -0.103759 1.309789 0.312247 0.072 Uiso 1 1 calc R . . . .
C6 C -0.06135(5) 1.28188(14) 0.36083(7) 0.0465(5) Uani 1 1 d . . . . .
C7 C -0.03610(5) 1.21567(14) 0.34369(6) 0.0434(5) Uani 1 1 d . . . . .
C8 C -0.00418(5) 1.19073(13) 0.37304(6) 0.0423(5) Uani 1 1 d . . . . .
C9 C 0.02518(5) 1.13738(14) 0.36278(6) 0.0450(5) Uani 1 1 d . . . . .
C10 C 0.02012(6) 1.10598(16) 0.32130(7) 0.0548(5) Uani 1 1 d . . . . .
H10 H 0.038776 1.069297 0.312959 0.066 Uiso 1 1 calc R . . . .
C11 C -0.01182(6) 1.12788(16) 0.29232(7) 0.0558(6) Uani 1 1 d . . . . .
H11 H -0.014269 1.105020 0.265127 0.067 Uiso 1 1 calc R . . . .
C12 C -0.04016(6) 1.18324(15) 0.30316(6) 0.0519(5) Uani 1 1 d . . . . .
H12 H -0.061462 1.198210 0.283520 0.062 Uiso 1 1 calc R . . . .
C13 C 0.09182(7) 0.95774(16) 0.52280(7) 0.0605(6) Uani 1 1 d . . . . .
H13 H 0.066182 0.950796 0.516552 0.073 Uiso 1 1 calc R . . . .
C14 C 0.11254(7) 0.9192(2) 0.55936(8) 0.0738(7) Uani 1 1 d . . . . .
H14 H 0.100652 0.886341 0.577911 0.089 Uiso 1 1 calc R . . . .
C15 C 0.15088(8) 0.9287(2) 0.56878(8) 0.0812(8) Uani 1 1 d . . . . .
H15 H 0.164109 0.902506 0.593685 0.097 Uiso 1 1 calc R . . . .
C16 C 0.16980(7) 0.9761(2) 0.54219(8) 0.0742(7) Uani 1 1 d . . . . .
H16 H 0.195490 0.981297 0.548425 0.089 Uiso 1 1 calc R . . . .
C17 C 0.14883(6) 1.01580(16) 0.50552(7) 0.0561(6) Uani 1 1 d . . . . .
C18 C 0.11011(6) 1.00719(15) 0.49553(7) 0.0503(5) Uani 1 1 d . . . . .
C19 C 0.09812(5) 1.05639(14) 0.45584(6) 0.0456(5) Uani 1 1 d . . . . .
C20 C 0.06341(5) 1.07165(14) 0.42996(6) 0.0459(5) Uani 1 1 d . . . . .
H20 H 0.042049 1.049805 0.438153 0.055 Uiso 1 1 calc R . . . .
C21 C 0.06101(5) 1.11944(14) 0.39206(6) 0.0462(5) Uani 1 1 d . . . . .
C22 C 0.09359(6) 1.15246(16) 0.38022(7) 0.0550(5) Uani 1 1 d . . . . .
H22 H 0.091755 1.183018 0.354416 0.066 Uiso 1 1 calc R . . . .
C23 C 0.12809(6) 1.14111(17) 0.40549(7) 0.0567(6) Uani 1 1 d . . . . .
H23 H 0.149283 1.164985 0.397506 0.068 Uiso 1 1 calc R . . . .
C24 C 0.13007(6) 1.09244(15) 0.44352(7) 0.0501(5) Uani 1 1 d . . . . .
C25 C 0.19834(6) 1.09233(17) 0.47268(7) 0.0565(6) Uani 1 1 d . . . . .
C26 C 0.22476(6) 1.01720(17) 0.47648(8) 0.0666(7) Uani 1 1 d . . . . .
H26 H 0.218063 0.950789 0.479617 0.080 Uiso 1 1 calc R . . . .
C27 C 0.26120(6) 1.04089(19) 0.47560(9) 0.0764(8) Uani 1 1 d . . . . .
H27 H 0.278979 0.990499 0.478336 0.092 Uiso 1 1 calc R . . . .
C28 C 0.27096(7) 1.1388(2) 0.47070(9) 0.0773(8) Uani 1 1 d . . . . .
H28 H 0.295422 1.154762 0.470249 0.093 Uiso 1 1 calc R . . . .
C29 C 0.24481(7) 1.21321(19) 0.46647(8) 0.0735(7) Uani 1 1 d . . . . .
H29 H 0.251642 1.279320 0.462925 0.088 Uiso 1 1 calc R . . . .
C30 C 0.20821(6) 1.19099(17) 0.46743(8) 0.0643(6) Uani 1 1 d . . . . .
H30 H 0.190552 1.241747 0.464582 0.077 Uiso 1 1 calc R . . . .
S2 S 0.29476(2) 0.74695(4) 0.50289(2) 0.04673(14) Uani 1 1 d . . . . .
O3 O 0.26353(4) 0.80319(11) 0.48107(5) 0.0616(4) Uani 1 1 d . . . . .
O4 O 0.30351(4) 0.65667(11) 0.48315(5) 0.0617(4) Uani 1 1 d . . . . .
N2 N 0.12713(5) 0.57799(15) 0.46567(6) 0.0618(5) Uani 1 1 d . . . . .
C31 C 0.35072(7) 0.87967(18) 0.48999(8) 0.0676(7) Uani 1 1 d . . . . .
H31 H 0.341492 0.878465 0.461425 0.081 Uiso 1 1 calc R . . . .
C32 C 0.38089(7) 0.9379(2) 0.50716(10) 0.0812(8) Uani 1 1 d . . . . .
H32 H 0.392152 0.977661 0.490046 0.097 Uiso 1 1 calc R . . . .
C33 C 0.39446(7) 0.9376(2) 0.54952(10) 0.0815(8) Uani 1 1 d . . . . .
H33 H 0.415106 0.976444 0.560494 0.098 Uiso 1 1 calc R . . . .
C34 C 0.37809(6) 0.88077(18) 0.57613(8) 0.0687(7) Uani 1 1 d . . . . .
H34 H 0.387506 0.881524 0.604666 0.082 Uiso 1 1 calc R . . . .
C35 C 0.34745(6) 0.82283(16) 0.55949(7) 0.0522(5) Uani 1 1 d . . . . .
C36 C 0.33478(6) 0.82340(16) 0.51676(7) 0.0517(5) Uani 1 1 d . . . . .
C37 C 0.32364(6) 0.76537(15) 0.58211(7) 0.0508(5) Uani 1 1 d . . . . .
C38 C 0.32768(7) 0.75689(17) 0.62464(7) 0.0611(6) Uani 1 1 d . . . . .
H38 H 0.348611 0.781968 0.642484 0.073 Uiso 1 1 calc R . . . .
C39 C 0.29982(7) 0.71012(18) 0.64017(7) 0.0663(6) Uani 1 1 d . . . . .
H39 H 0.302395 0.702480 0.668769 0.080 Uiso 1 1 calc R . . . .
C40 C 0.26822(7) 0.67457(18) 0.61384(7) 0.0637(6) Uani 1 1 d . . . . .
H40 H 0.249708 0.645284 0.625272 0.076 Uiso 1 1 calc R . . . .
C41 C 0.26332(6) 0.68143(15) 0.57047(7) 0.0507(5) Uani 1 1 d . . . . .
C42 C 0.29235(5) 0.72489(14) 0.55566(6) 0.0453(5) Uani 1 1 d . . . . .
C43 C 0.22498(6) 0.59147(15) 0.50853(6) 0.0498(5) Uani 1 1 d . . . . .
H43 H 0.246339 0.565500 0.501626 0.060 Uiso 1 1 calc R . . . .
C44 C 0.22740(6) 0.65155(16) 0.54342(7) 0.0529(5) Uani 1 1 d . . . . .
C45 C 0.19466(6) 0.68923(18) 0.55367(8) 0.0659(6) Uani 1 1 d . . . . .
H45 H 0.196466 0.728364 0.577457 0.079 Uiso 1 1 calc R . . . .
C46 C 0.16010(6) 0.67005(19) 0.52966(8) 0.0704(7) Uani 1 1 d . . . . .
H46 H 0.138814 0.696258 0.536648 0.085 Uiso 1 1 calc R . . . .
C47 C 0.15817(6) 0.61027(17) 0.49468(7) 0.0568(6) Uani 1 1 d . . . . .
C48 C 0.19029(6) 0.57009(15) 0.48378(7) 0.0497(5) Uani 1 1 d . . . . .
C49 C 0.17616(7) 0.40356(18) 0.38788(7) 0.0666(6) Uani 1 1 d . . . . .
H49 H 0.188303 0.365607 0.371014 0.080 Uiso 1 1 calc R . . . .
C50 C 0.19645(6) 0.45227(15) 0.42200(7) 0.0551(5) Uani 1 1 d . . . . .
H50 H 0.222127 0.446652 0.428417 0.066 Uiso 1 1 calc R . . . .
C51 C 0.17820(6) 0.50997(15) 0.44679(7) 0.0499(5) Uani 1 1 d . . . . .
C52 C 0.13775(7) 0.4104(2) 0.37829(8) 0.0720(7) Uani 1 1 d . . . . .
H52 H 0.124633 0.376260 0.355192 0.086 Uiso 1 1 calc R . . . .
C53 C 0.11856(7) 0.4667(2) 0.40231(7) 0.0698(7) Uani 1 1 d . . . . .
H53 H 0.092855 0.471185 0.395799 0.084 Uiso 1 1 calc R . . . .
C54 C 0.13939(6) 0.51648(17) 0.43674(7) 0.0557(5) Uani 1 1 d . . . . .
C55 C 0.08960(6) 0.60236(19) 0.46580(7) 0.0604(6) Uani 1 1 d . . . . .
C56 C 0.06346(6) 0.52728(19) 0.46374(7) 0.0638(6) Uani 1 1 d . . . . .
H56 H 0.070553 0.460404 0.463108 0.077 Uiso 1 1 calc R . . . .
C57 C 0.02688(6) 0.5511(2) 0.46261(8) 0.0694(7) Uani 1 1 d . . . . .
H57 H 0.009373 0.500224 0.460853 0.083 Uiso 1 1 calc R . . . .
C58 C 0.01609(7) 0.6497(2) 0.46406(8) 0.0757(8) Uani 1 1 d . . . . .
H58 H -0.008605 0.665506 0.463294 0.091 Uiso 1 1 calc R . . . .
C59 C 0.04214(7) 0.7249(2) 0.46666(9) 0.0796(8) Uani 1 1 d . . . . .
H59 H 0.034987 0.791537 0.467998 0.096 Uiso 1 1 calc R . . . .
C60 C 0.07889(7) 0.7020(2) 0.46729(8) 0.0704(7) Uani 1 1 d . . . . .
H60 H 0.096288 0.753064 0.468699 0.084 Uiso 1 1 calc R . . . .
S3 S 0.15018(2) 0.72592(4) 0.29278(2) 0.04721(14) Uani 1 1 d . . . . .
O5 O 0.15728(4) 0.80570(11) 0.26639(5) 0.0624(4) Uani 1 1 d . . . . .
O6 O 0.12061(4) 0.65908(12) 0.27578(5) 0.0686(5) Uani 1 1 d . . . . .
N3 N -0.01839(5) 0.89048(14) 0.23805(5) 0.0535(4) Uani 1 1 d . . . . .
C61 C 0.21004(6) 0.59412(16) 0.29240(8) 0.0621(6) Uani 1 1 d . . . . .
H61 H 0.201760 0.581754 0.264143 0.075 Uiso 1 1 calc R . . . .
C62 C 0.24133(7) 0.54700(18) 0.31501(9) 0.0736(7) Uani 1 1 d . . . . .
H62 H 0.254105 0.500902 0.301988 0.088 Uiso 1 1 calc R . . . .
C63 C 0.25361(6) 0.56813(18) 0.35673(9) 0.0715(7) Uani 1 1 d . . . . .
H63 H 0.274812 0.536434 0.371286 0.086 Uiso 1 1 calc R . . . .
C64 C 0.23519(6) 0.63522(17) 0.37745(8) 0.0617(6) Uani 1 1 d . . . . .
H64 H 0.243945 0.649017 0.405511 0.074 Uiso 1 1 calc R . . . .
C65 C 0.20328(5) 0.68171(14) 0.35548(7) 0.0481(5) Uani 1 1 d . . . . .
C66 C 0.19174(6) 0.66001(15) 0.31353(7) 0.0490(5) Uani 1 1 d . . . . .
C67 C 0.14621(5) 0.77271(14) 0.34229(6) 0.0446(5) Uani 1 1 d . . . . .
C68 C 0.17757(6) 0.74723(14) 0.37237(7) 0.0467(5) Uani 1 1 d . . . . .
C69 C 0.18024(6) 0.77850(18) 0.41291(7) 0.0610(6) Uani 1 1 d . . . . .
H69 H 0.201118 0.763427 0.433154 0.073 Uiso 1 1 calc R . . . .
C70 C 0.15122(7) 0.8328(2) 0.42295(7) 0.0698(7) Uani 1 1 d . . . . .
H70 H 0.153008 0.855885 0.450020 0.084 Uiso 1 1 calc R . . . .
C71 C 0.11973(6) 0.85313(18) 0.39332(7) 0.0631(6) Uani 1 1 d . . . . .
H71 H 0.100361 0.887662 0.401207 0.076 Uiso 1 1 calc R . . . .
C72 C 0.11601(6) 0.82351(15) 0.35189(7) 0.0493(5) Uani 1 1 d . . . . .
C73 C 0.04432(5) 0.90668(14) 0.25837(6) 0.0453(5) Uani 1 1 d . . . . .
C74 C 0.07858(5) 0.89301(14) 0.28491(6) 0.0472(5) Uani 1 1 d . . . . .
H74 H 0.099911 0.919213 0.278026 0.057 Uiso 1 1 calc R . . . .
C75 C 0.08070(5) 0.84037(15) 0.32146(7) 0.0491(5) Uani 1 1 d . . . . .
C76 C 0.04820(6) 0.80048(17) 0.33117(7) 0.0587(6) Uani 1 1 d . . . . .
H76 H 0.049809 0.765916 0.356079 0.070 Uiso 1 1 calc R . . . .
C77 C 0.01400(6) 0.81090(17) 0.30495(7) 0.0582(6) Uani 1 1 d . . . . .
H77 H -0.007173 0.782905 0.311530 0.070 Uiso 1 1 calc R . . . .
C78 C 0.01234(5) 0.86452(15) 0.26852(7) 0.0489(5) Uani 1 1 d . . . . .
C79 C 0.03235(6) 0.96144(15) 0.22009(7) 0.0501(5) Uani 1 1 d . . . . .
C80 C 0.05067(7) 1.01953(17) 0.19513(7) 0.0616(6) Uani 1 1 d . . . . .
H80 H 0.076156 1.029021 0.202494 0.074 Uiso 1 1 calc R . . . .
C81 C 0.03049(7) 1.0623(2) 0.15960(8) 0.0757(7) Uani 1 1 d . . . . .
H81 H 0.042537 1.099948 0.142543 0.091 Uiso 1 1 calc R . . . .
C82 C -0.00766(8) 1.0503(2) 0.14879(8) 0.0824(8) Uani 1 1 d . . . . .
H82 H -0.020713 1.080544 0.124678 0.099 Uiso 1 1 calc R . . . .
C83 C -0.02669(7) 0.9945(2) 0.17290(7) 0.0740(7) Uani 1 1 d . . . . .
H83 H -0.052261 0.986894 0.165498 0.089 Uiso 1 1 calc R . . . .
C84 C -0.00632(6) 0.94996(16) 0.20867(7) 0.0540(5) Uani 1 1 d . . . . .
C85 C -0.05587(5) 0.86477(16) 0.23801(6) 0.0513(5) Uani 1 1 d . . . . .
C86 C -0.06601(6) 0.76625(17) 0.24204(8) 0.0629(6) Uani 1 1 d . . . . .
H86 H -0.048306 0.715612 0.245064 0.076 Uiso 1 1 calc R . . . .
C87 C -0.10266(7) 0.74310(19) 0.24158(9) 0.0729(7) Uani 1 1 d . . . . .
H87 H -0.109455 0.676652 0.244399 0.087 Uiso 1 1 calc R . . . .
C88 C -0.12898(6) 0.81670(19) 0.23703(8) 0.0695(7) Uani 1 1 d . . . . .
H88 H -0.153586 0.800158 0.236391 0.083 Uiso 1 1 calc R . . . .
C89 C -0.11908(6) 0.91491(18) 0.23340(7) 0.0621(6) Uani 1 1 d . . . . .
H89 H -0.136977 0.965020 0.230519 0.074 Uiso 1 1 calc R . . . .
C90 C -0.08251(6) 0.93987(17) 0.23400(7) 0.0557(5) Uani 1 1 d . . . . .
H90 H -0.075814 1.006615 0.231726 0.067 Uiso 1 1 calc R . . . .
S4 S 0.42222(2) 0.26261(4) 0.56386(2) 0.05095(15) Uani 1 1 d . . . . .
O7 O 0.45151(4) 0.33271(12) 0.57794(5) 0.0718(5) Uani 1 1 d . . . . .
O8 O 0.41629(5) 0.18668(12) 0.59262(5) 0.0682(5) Uani 1 1 d . . . . .
N4 N 0.58988(4) 0.09318(14) 0.62056(5) 0.0531(4) Uani 1 1 d . . . . .
C91 C 0.32930(7) 0.43538(18) 0.53976(9) 0.0727(7) Uani 1 1 d . . . . .
H91 H 0.316192 0.481617 0.552305 0.087 Uiso 1 1 calc R . . . .
C92 C 0.31670(6) 0.40989(18) 0.49873(9) 0.0705(7) Uani 1 1 d . . . . .
H92 H 0.295066 0.439254 0.483998 0.085 Uiso 1 1 calc R . . . .
C93 C 0.33541(6) 0.34151(16) 0.47871(8) 0.0594(6) Uani 1 1 d . . . . .
H93 H 0.326398 0.324460 0.451017 0.071 Uiso 1 1 calc R . . . .
C94 C 0.36793(6) 0.29905(15) 0.50097(7) 0.0496(5) Uani 1 1 d . . . . .
C95 C 0.38020(6) 0.32466(15) 0.54251(7) 0.0518(5) Uani 1 1 d . . . . .
C96 C 0.36144(6) 0.39262(17) 0.56263(8) 0.0646(6) Uani 1 1 d . . . . .
H96 H 0.370093 0.408999 0.590463 0.077 Uiso 1 1 calc R . . . .
C97 C 0.39366(5) 0.23110(14) 0.48525(6) 0.0458(5) Uani 1 1 d . . . . .
C98 C 0.39050(6) 0.19531(16) 0.44511(6) 0.0539(5) Uani 1 1 d . . . . .
H98 H 0.369418 0.208494 0.424860 0.065 Uiso 1 1 calc R . . . .
C99 C 0.41933(6) 0.13954(17) 0.43574(7) 0.0587(6) Uani 1 1 d . . . . .
H99 H 0.417420 0.114783 0.408906 0.070 Uiso 1 1 calc R . . . .
C100 C 0.45089(6) 0.11985(17) 0.46540(7) 0.0568(6) Uani 1 1 d . . . . .
H100 H 0.469871 0.082656 0.457989 0.068 Uiso 1 1 calc R . . . .
C101 C 0.45504(6) 0.15444(15) 0.50632(6) 0.0487(5) Uani 1 1 d . . . . .
C102 C 0.42530(5) 0.20818(15) 0.51531(6) 0.0460(5) Uani 1 1 d . . . . .
C103 C 0.49062(6) 0.13957(16) 0.53666(7) 0.0508(5) Uani 1 1 d . . . . .
C104 C 0.49268(5) 0.09098(15) 0.57416(6) 0.0491(5) Uani 1 1 d . . . . .
H104 H 0.471273 0.067032 0.581639 0.059 Uiso 1 1 calc R . . . .
C105 C 0.52726(5) 0.07789(15) 0.60100(6) 0.0470(5) Uani 1 1 d . . . . .
C106 C 0.55925(5) 0.11705(16) 0.58956(7) 0.0497(5) Uani 1 1 d . . . . .
C107 C 0.55742(6) 0.16633(18) 0.55196(7) 0.0602(6) Uani 1 1 d . . . . .
H107 H 0.578596 0.192379 0.544653 0.072 Uiso 1 1 calc R . . . .
C108 C 0.52320(6) 0.17541(18) 0.52580(7) 0.0605(6) Uani 1 1 d . . . . .
H108 H 0.521611 0.206295 0.500100 0.073 Uiso 1 1 calc R . . . .
C109 C 0.53912(6) 0.02798(15) 0.64041(6) 0.0490(5) Uani 1 1 d . . . . .
C110 C 0.52081(7) -0.02434(17) 0.66698(7) 0.0597(6) Uani 1 1 d . . . . .
H110 H 0.495238 -0.032636 0.660263 0.072 Uiso 1 1 calc R . . . .
C111 C 0.54127(7) -0.0635(2) 0.70332(8) 0.0723(7) Uani 1 1 d . . . . .
H111 H 0.529322 -0.098536 0.721242 0.087 Uiso 1 1 calc R . . . .
C112 C 0.57946(7) -0.0515(2) 0.71364(8) 0.0747(7) Uani 1 1 d . . . . .
H112 H 0.592547 -0.078277 0.738492 0.090 Uiso 1 1 calc R . . . .
C113 C 0.59837(7) -0.00105(19) 0.68812(7) 0.0670(7) Uani 1 1 d . . . . .
H113 H 0.623979 0.006155 0.695090 0.080 Uiso 1 1 calc R . . . .
C114 C 0.57788(6) 0.03884(16) 0.65149(7) 0.0515(5) Uani 1 1 d . . . . .
C115 C 0.65397(6) 0.04232(17) 0.62438(7) 0.0570(6) Uani 1 1 d . . . . .
H115 H 0.647377 -0.024204 0.627450 0.068 Uiso 1 1 calc R . . . .
C116 C 0.69030(6) 0.06723(19) 0.62423(8) 0.0667(7) Uani 1 1 d . . . . .
H116 H 0.708219 0.017123 0.627479 0.080 Uiso 1 1 calc R . . . .
C117 C 0.62749(6) 0.11733(16) 0.61992(7) 0.0521(5) Uani 1 1 d . . . . .
C118 C 0.63722(6) 0.21557(17) 0.61470(8) 0.0626(6) Uani 1 1 d . . . . .
H118 H 0.619405 0.265959 0.611334 0.075 Uiso 1 1 calc R . . . .
C119 C 0.67383(7) 0.23860(19) 0.61450(8) 0.0726(7) Uani 1 1 d . . . . .
H119 H 0.680554 0.304845 0.611039 0.087 Uiso 1 1 calc R . . . .
C120 C 0.70022(6) 0.16470(19) 0.61936(8) 0.0713(7) Uani 1 1 d . . . . .
H120 H 0.724757 0.180767 0.619339 0.086 Uiso 1 1 calc R . . . .
S5 S 0.72257(2) -0.23368(4) 0.64649(2) 0.04532(14) Uani 1 1 d . . . . .
O9 O 0.69204(4) -0.17317(11) 0.62611(5) 0.0645(4) Uani 1 1 d . . . . .
O10 O 0.73108(4) -0.32084(11) 0.62477(5) 0.0623(4) Uani 1 1 d . . . . .
N5 N 0.55425(5) -0.39746(15) 0.60163(6) 0.0658(5) Uani 1 1 d . . . . .
C121 C 0.82331(7) -0.0523(2) 0.70087(11) 0.0864(10) Uani 1 1 d . . . . .
H121 H 0.843877 -0.014894 0.713434 0.104 Uiso 1 1 calc R . . . .
C122 C 0.80620(6) -0.11359(17) 0.72507(9) 0.0713(7) Uani 1 1 d . . . . .
H122 H 0.815246 -0.118626 0.753594 0.086 Uiso 1 1 calc R . . . .
C123 C 0.77514(5) -0.16765(14) 0.70589(7) 0.0504(5) Uani 1 1 d . . . . .
C124 C 0.76275(6) -0.16029(15) 0.66304(7) 0.0496(5) Uani 1 1 d . . . . .
C125 C 0.78010(7) -0.09991(17) 0.63841(9) 0.0690(7) Uani 1 1 d . . . . .
H125 H 0.771647 -0.096311 0.609746 0.083 Uiso 1 1 calc R . . . .
C126 C 0.81051(7) -0.04528(19) 0.65829(11) 0.0868(9) Uani 1 1 d . . . . .
H126 H 0.822553 -0.003131 0.642786 0.104 Uiso 1 1 calc R . . . .
C127 C 0.75045(6) -0.22851(15) 0.72616(7) 0.0491(5) Uani 1 1 d . . . . .
C128 C 0.75367(7) -0.24620(19) 0.76833(7) 0.0660(7) Uani 1 1 d . . . . .
H128 H 0.774584 -0.225365 0.787364 0.079 Uiso 1 1 calc R . . . .
C129 C 0.72519(7) -0.2954(2) 0.78154(8) 0.0766(8) Uani 1 1 d . . . . .
H129 H 0.727384 -0.309187 0.809707 0.092 Uiso 1 1 calc R . . . .
C130 C 0.69362(7) -0.32445(18) 0.75387(8) 0.0677(7) Uani 1 1 d . . . . .
H130 H 0.674576 -0.355023 0.763965 0.081 Uiso 1 1 calc R . . . .
C131 C 0.68940(6) -0.30928(15) 0.71106(7) 0.0508(5) Uani 1 1 d . . . . .
C132 C 0.71915(5) -0.26342(13) 0.69820(6) 0.0438(5) Uani 1 1 d . . . . .
C133 C 0.65389(6) -0.33345(15) 0.68236(7) 0.0518(5) Uani 1 1 d . . . . .
C134 C 0.65170(6) -0.39237(14) 0.64739(7) 0.0519(5) Uani 1 1 d . . . . .
H134 H 0.673040 -0.419801 0.640998 0.062 Uiso 1 1 calc R . . . .
C135 C 0.61717(6) -0.41050(14) 0.62166(7) 0.0530(5) Uani 1 1 d . . . . .
C136 C 0.58497(6) -0.36697(16) 0.63148(8) 0.0568(6) Uani 1 1 d . . . . .
C137 C 0.58681(6) -0.30854(17) 0.66649(8) 0.0643(6) Uani 1 1 d . . . . .
H137 H 0.565612 -0.280599 0.673021 0.077 Uiso 1 1 calc R . . . .
C138 C 0.62128(6) -0.29306(17) 0.69149(8) 0.0616(6) Uani 1 1 d . . . . .
H138 H 0.622998 -0.254296 0.715364 0.074 Uiso 1 1 calc R . . . .
C139 C 0.60519(6) -0.46984(16) 0.58465(8) 0.0571(6) Uani 1 1 d . . . . .
C140 C 0.62372(7) -0.52948(17) 0.56043(8) 0.0668(7) Uani 1 1 d . . . . .
H140 H 0.649315 -0.537003 0.567525 0.080 Uiso 1 1 calc R . . . .
C141 C 0.60344(8) -0.5769(2) 0.52589(9) 0.0809(8) Uani 1 1 d . . . . .
H141 H 0.615561 -0.616594 0.509578 0.097 Uiso 1 1 calc R . . . .
C142 C 0.56523(8) -0.5666(2) 0.51500(9) 0.0919(9) Uani 1 1 d . . . . .
H142 H 0.552238 -0.599507 0.491523 0.110 Uiso 1 1 calc R . . . .
C143 C 0.54604(8) -0.5081(2) 0.53840(9) 0.0869(9) Uani 1 1 d . . . . .
H143 H 0.520431 -0.501345 0.531087 0.104 Uiso 1 1 calc R . . . .
C144 C 0.56659(6) -0.45996(18) 0.57331(8) 0.0646(6) Uani 1 1 d . . . . .
C145 C 0.51663(6) -0.37245(18) 0.60120(8) 0.0638(6) Uani 1 1 d . . . . .
C146 C 0.49008(6) -0.44743(19) 0.59800(8) 0.0696(7) Uani 1 1 d . . . . .
H146 H 0.496923 -0.514365 0.596762 0.084 Uiso 1 1 calc R . . . .
C147 C 0.45358(7) -0.4227(2) 0.59664(9) 0.0771(8) Uani 1 1 d . . . . .
H147 H 0.435824 -0.473137 0.593967 0.093 Uiso 1 1 calc R . . . .
C148 C 0.44312(7) -0.3241(2) 0.59921(9) 0.0821(8) Uani 1 1 d . . . . .
H148 H 0.418471 -0.307833 0.598445 0.099 Uiso 1 1 calc R . . . .
C149 C 0.46963(7) -0.2497(2) 0.60295(10) 0.0838(8) Uani 1 1 d . . . . .
H149 H 0.462795 -0.182982 0.604964 0.101 Uiso 1 1 calc R . . . .
C150 C 0.50621(7) -0.27337(19) 0.60371(8) 0.0734(7) Uani 1 1 d . . . . .
H150 H 0.523835 -0.222655 0.605920 0.088 Uiso 1 1 calc R . . . .
S6 S 0.56427(2) -0.72767(4) 0.78120(2) 0.04866(14) Uani 1 1 d . . . . .
O11 O 0.55802(5) -0.64444(12) 0.80650(5) 0.0696(5) Uani 1 1 d . . . . .
O12 O 0.59490(4) -0.79168(12) 0.79754(5) 0.0721(5) Uani 1 1 d . . . . .
N6 N 0.73050(5) -0.54679(14) 0.82060(6) 0.0595(5) Uani 1 1 d . . . . .
C151 C 0.45945(8) -0.8925(2) 0.72951(13) 0.1028(12) Uani 1 1 d . . . . .
H151 H 0.437665 -0.925648 0.717551 0.123 Uiso 1 1 calc R . . . .
C152 C 0.47389(8) -0.9055(2) 0.77117(12) 0.0995(11) Uani 1 1 d . . . . .
H152 H 0.461819 -0.947170 0.786833 0.119 Uiso 1 1 calc R . . . .
C153 C 0.50608(7) -0.85744(17) 0.79005(9) 0.0754(8) Uani 1 1 d . . . . .
H153 H 0.516130 -0.865926 0.818223 0.090 Uiso 1 1 calc R . . . .
C154 C 0.52280(6) -0.79606(15) 0.76533(8) 0.0554(6) Uani 1 1 d . . . . .
C155 C 0.50878(6) -0.78297(15) 0.72319(8) 0.0560(6) Uani 1 1 d . . . . .
C156 C 0.47624(7) -0.83195(19) 0.70494(10) 0.0796(8) Uani 1 1 d . . . . .
H156 H 0.466062 -0.823976 0.676777 0.095 Uiso 1 1 calc R . . . .
C157 C 0.53270(6) -0.72155(15) 0.70236(7) 0.0497(5) Uani 1 1 d . . . . .
C158 C 0.52787(7) -0.70087(19) 0.66047(7) 0.0676(7) Uani 1 1 d . . . . .
H158 H 0.506469 -0.721063 0.642062 0.081 Uiso 1 1 calc R . . . .
C159 C 0.55539(7) -0.6496(2) 0.64634(8) 0.0764(8) Uani 1 1 d . . . . .
H159 H 0.552225 -0.634568 0.618180 0.092 Uiso 1 1 calc R . . . .
C160 C 0.58729(7) -0.62051(18) 0.67302(7) 0.0623(6) Uani 1 1 d . . . . .
H160 H 0.605415 -0.586935 0.662386 0.075 Uiso 1 1 calc R . . . .
C161 C 0.59342(6) -0.63983(14) 0.71589(6) 0.0470(5) Uani 1 1 d . . . . .
C162 C 0.56485(5) -0.68887(13) 0.72958(6) 0.0428(5) Uani 1 1 d . . . . .
C163 C 0.62954(6) -0.61444(14) 0.74320(7) 0.0479(5) Uani 1 1 d . . . . .
C164 C 0.66216(6) -0.64522(16) 0.73050(7) 0.0550(5) Uani 1 1 d . . . . .
H164 H 0.660054 -0.678446 0.705221 0.066 Uiso 1 1 calc R . . . .
C165 C 0.69701(6) -0.62777(16) 0.75425(7) 0.0578(6) Uani 1 1 d . . . . .
H165 H 0.718175 -0.649812 0.745687 0.069 Uiso 1 1 calc R . . . .
C166 C 0.69934(6) -0.57611(15) 0.79139(7) 0.0514(5) Uani 1 1 d . . . . .
C167 C 0.66726(6) -0.54227(14) 0.80454(7) 0.0481(5) Uani 1 1 d . . . . .
C168 C 0.63246(5) -0.56272(14) 0.78013(6) 0.0470(5) Uani 1 1 d . . . . .
H168 H 0.611208 -0.541506 0.788721 0.056 Uiso 1 1 calc R . . . .
C169 C 0.67980(6) -0.48965(14) 0.84345(7) 0.0520(5) Uani 1 1 d . . . . .
C170 C 0.66189(7) -0.44083(16) 0.87118(8) 0.0608(6) Uani 1 1 d . . . . .
H170 H 0.636171 -0.437138 0.865823 0.073 Uiso 1 1 calc R . . . .
C171 C 0.68261(8) -0.39793(19) 0.90671(8) 0.0753(7) Uani 1 1 d . . . . .
H171 H 0.670786 -0.365526 0.925441 0.090 Uiso 1 1 calc R . . . .
C172 C 0.72118(8) -0.4030(2) 0.91464(9) 0.0784(8) Uani 1 1 d . . . . .
H172 H 0.734658 -0.373693 0.938763 0.094 Uiso 1 1 calc R . . . .
C173 C 0.74001(7) -0.45019(18) 0.88772(8) 0.0705(7) Uani 1 1 d . . . . .
H173 H 0.765749 -0.452629 0.893128 0.085 Uiso 1 1 calc R . . . .
C174 C 0.71882(6) -0.49391(16) 0.85219(7) 0.0567(6) Uani 1 1 d . . . . .
C175 C 0.76796(6) -0.57048(16) 0.81916(7) 0.0561(6) Uani 1 1 d . . . . .
C176 C 0.77851(6) -0.66937(17) 0.81617(8) 0.0610(6) Uani 1 1 d . . . . .
H176 H 0.761059 -0.720334 0.814736 0.073 Uiso 1 1 calc R . . . .
C177 C 0.81476(6) -0.69279(17) 0.81531(8) 0.0654(6) Uani 1 1 d . . . . .
H177 H 0.821656 -0.759392 0.813110 0.078 Uiso 1 1 calc R . . . .
C178 C 0.84072(6) -0.61785(18) 0.81771(8) 0.0665(7) Uani 1 1 d . . . . .
H178 H 0.865191 -0.633683 0.817256 0.080 Uiso 1 1 calc R . . . .
C179 C 0.83045(6) -0.51970(18) 0.82078(8) 0.0681(7) Uani 1 1 d . . . . .
H179 H 0.848069 -0.469107 0.822504 0.082 Uiso 1 1 calc R . . . .
C180 C 0.79410(6) -0.49526(17) 0.82132(8) 0.0650(7) Uani 1 1 d . . . . .
H180 H 0.787277 -0.428472 0.823142 0.078 Uiso 1 1 calc R . . . .
S7 S 0.86562(2) -0.22827(4) 0.85993(2) 0.04351(13) Uani 1 1 d . . . . .
O13 O 0.83432(4) -0.28574(11) 0.84020(5) 0.0629(4) Uani 1 1 d . . . . .
O14 O 0.87357(4) -0.13911(11) 0.83857(5) 0.0621(4) Uani 1 1 d . . . . .
N7 N 0.69935(5) -0.05070(14) 0.82625(6) 0.0574(5) Uani 1 1 d . . . . .
C181 C 0.90584(6) -0.30311(14) 0.87334(7) 0.0483(5) Uani 1 1 d . . . . .
C182 C 0.92160(6) -0.36007(16) 0.84634(8) 0.0624(6) Uani 1 1 d . . . . .
H182 H 0.911796 -0.360827 0.817889 0.075 Uiso 1 1 calc R . . . .
C183 C 0.95268(7) -0.41601(19) 0.86357(10) 0.0780(8) Uani 1 1 d . . . . .
H183 H 0.963853 -0.455981 0.846449 0.094 Uiso 1 1 calc R . . . .
C184 C 0.96716(7) -0.4132(2) 0.90548(10) 0.0822(9) Uani 1 1 d . . . . .
H184 H 0.988235 -0.450658 0.916214 0.099 Uiso 1 1 calc R . . . .
C185 C 0.95111(6) -0.35591(18) 0.93220(8) 0.0700(7) Uani 1 1 d . . . . .
H185 H 0.961238 -0.354545 0.960576 0.084 Uiso 1 1 calc R . . . .
C186 C 0.91960(6) -0.30049(15) 0.91580(7) 0.0493(5) Uani 1 1 d . . . . .
C187 C 0.89624(6) -0.24208(15) 0.93859(7) 0.0489(5) Uani 1 1 d . . . . .
C188 C 0.86458(5) -0.20266(14) 0.91269(6) 0.0431(5) Uani 1 1 d . . . . .
C189 C 0.83628(6) -0.15687(14) 0.92817(7) 0.0487(5) Uani 1 1 d . . . . .
C190 C 0.84238(7) -0.14772(18) 0.97173(7) 0.0629(6) Uani 1 1 d . . . . .
H190 H 0.824355 -0.117072 0.983537 0.075 Uiso 1 1 calc R . . . .
C191 C 0.87412(7) -0.18262(19) 0.99744(7) 0.0682(7) Uani 1 1 d . . . . .
H191 H 0.877388 -0.173585 1.026048 0.082 Uiso 1 1 calc R . . . .
C192 C 0.90137(7) -0.23118(17) 0.98124(7) 0.0615(6) Uani 1 1 d . . . . .
H192 H 0.922585 -0.255803 0.998718 0.074 Uiso 1 1 calc R . . . .
C193 C 0.80016(6) -0.12650(15) 0.90193(7) 0.0489(5) Uani 1 1 d . . . . .
C194 C 0.79741(5) -0.06930(14) 0.86623(6) 0.0470(5) Uani 1 1 d . . . . .
H194 H 0.818644 -0.045945 0.858185 0.056 Uiso 1 1 calc R . . . .
C195 C 0.76243(6) -0.04705(14) 0.84242(6) 0.0473(5) Uani 1 1 d . . . . .
C196 C 0.73048(6) -0.08279(16) 0.85487(7) 0.0532(5) Uani 1 1 d . . . . .
C197 C 0.73276(6) -0.13955(18) 0.89065(7) 0.0636(6) Uani 1 1 d . . . . .
H197 H 0.711598 -0.163339 0.898715 0.076 Uiso 1 1 calc R . . . .
C198 C 0.76772(6) -0.15949(17) 0.91392(7) 0.0604(6) Uani 1 1 d . . . . .
H198 H 0.769831 -0.196079 0.938411 0.073 Uiso 1 1 calc R . . . .
C199 C 0.76816(6) 0.06265(15) 0.77784(7) 0.0536(5) Uani 1 1 d . . . . .
H199 H 0.793882 0.066461 0.783293 0.064 Uiso 1 1 calc R . . . .
C200 C 0.75011(6) 0.01017(14) 0.80451(6) 0.0474(5) Uani 1 1 d . . . . .
C201 C 0.71111(6) 0.00642(15) 0.79579(7) 0.0518(5) Uani 1 1 d . . . . .
C202 C 0.69006(7) 0.05401(17) 0.76101(7) 0.0626(6) Uani 1 1 d . . . . .
H202 H 0.664313 0.051639 0.755458 0.075 Uiso 1 1 calc R . . . .
C203 C 0.70887(7) 0.10463(18) 0.73521(7) 0.0659(6) Uani 1 1 d . . . . .
H203 H 0.695463 0.136867 0.711776 0.079 Uiso 1 1 calc R . . . .
C204 C 0.74733(7) 0.10893(17) 0.74320(8) 0.0663(6) Uani 1 1 d . . . . .
H204 H 0.759161 0.143359 0.725008 0.080 Uiso 1 1 calc R . . . .
C205 C 0.66184(6) -0.07517(17) 0.82701(7) 0.0556(5) Uani 1 1 d . . . . .
C206 C 0.65116(7) -0.17477(18) 0.82895(8) 0.0659(6) Uani 1 1 d . . . . .
H206 H 0.668552 -0.225841 0.830291 0.079 Uiso 1 1 calc R . . . .
C207 C 0.61468(7) -0.19765(19) 0.82889(8) 0.0710(7) Uani 1 1 d . . . . .
H207 H 0.607603 -0.264372 0.830200 0.085 Uiso 1 1 calc R . . . .
C208 C 0.58883(6) -0.1234(2) 0.82693(8) 0.0696(7) Uani 1 1 d . . . . .
H208 H 0.564301 -0.139495 0.826937 0.084 Uiso 1 1 calc R . . . .
C209 C 0.59928(6) -0.02494(19) 0.82495(7) 0.0663(6) Uani 1 1 d . . . . .
H209 H 0.581653 0.025594 0.823355 0.080 Uiso 1 1 calc R . . . .
C210 C 0.63578(6) -0.00009(17) 0.82530(7) 0.0604(6) Uani 1 1 d . . . . .
H210 H 0.642711 0.066859 0.824394 0.073 Uiso 1 1 calc R . . . .


_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 O1 1.4368(17) . ?
S1 O2 1.4307(16) . ?
S1 C3 1.769(2) . ?
S1 C8 1.774(2) . ?
N1 C17 1.397(3) . ?
N1 C24 1.388(3) . ?
N1 C25 1.427(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.384(3) . ?
C1 C4 1.380(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(3) . ?
C3 C6 1.391(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(3) . ?
C6 C7 1.476(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.378(3) . ?
C8 C9 1.393(3) . ?
C9 C10 1.400(3) . ?
C9 C21 1.485(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C13 C18 1.393(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.390(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.377(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.395(3) . ?
C17 C18 1.403(3) . ?
C18 C19 1.445(3) . ?
C19 C20 1.398(3) . ?
C19 C24 1.407(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(3) . ?
C21 C22 1.408(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.396(3) . ?
C25 C26 1.385(3) . ?
C25 C30 1.384(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.387(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.370(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9300 . ?
S2 O3 1.4363(15) . ?
S2 O4 1.4343(15) . ?
S2 C36 1.774(2) . ?
S2 C42 1.778(2) . ?
N2 C47 1.398(3) . ?
N2 C54 1.398(3) . ?
N2 C55 1.423(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C31 C36 1.376(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.385(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(3) . ?
C35 C36 1.385(3) . ?
C35 C37 1.475(3) . ?
C37 C38 1.378(3) . ?
C37 C42 1.402(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(3) . ?
C39 H39 0.9300 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.402(3) . ?
C41 C42 1.390(3) . ?
C41 C44 1.490(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.385(3) . ?
C43 C48 1.397(3) . ?
C44 C45 1.411(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.378(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.387(3) . ?
C47 C48 1.411(3) . ?
C48 C51 1.447(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.375(3) . ?
C49 C52 1.390(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.390(3) . ?
C51 C54 1.404(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.384(3) . ?
C53 H53 0.9300 . ?
C53 C54 1.397(3) . ?
C55 C56 1.381(3) . ?
C55 C60 1.389(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.379(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.376(4) . ?
C58 H58 0.9300 . ?
C58 C59 1.378(4) . ?
C59 H59 0.9300 . ?
C59 C60 1.385(3) . ?
C60 H60 0.9300 . ?
S3 O5 1.4293(16) . ?
S3 O6 1.4297(15) . ?
S3 C66 1.776(2) . ?
S3 C67 1.775(2) . ?
N3 C78 1.393(2) . ?
N3 C84 1.391(3) . ?
N3 C85 1.424(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.387(3) . ?
C61 C66 1.379(3) . ?
C62 H62 0.9300 . ?
C62 C63 1.381(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.383(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.393(3) . ?
C65 C66 1.386(3) . ?
C65 C68 1.478(3) . ?
C67 C68 1.400(3) . ?
C67 C72 1.394(3) . ?
C68 C69 1.379(3) . ?
C69 H69 0.9300 . ?
C69 C70 1.387(3) . ?
C70 H70 0.9300 . ?
C70 C71 1.380(3) . ?
C71 H71 0.9300 . ?
C71 C72 1.396(3) . ?
C72 C75 1.486(3) . ?
C73 C74 1.392(3) . ?
C73 C78 1.407(3) . ?
C73 C79 1.442(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.379(3) . ?
C75 C76 1.406(3) . ?
C76 H76 0.9300 . ?
C76 C77 1.381(3) . ?
C77 H77 0.9300 . ?
C77 C78 1.384(3) . ?
C79 C80 1.398(3) . ?
C79 C84 1.407(3) . ?
C80 H80 0.9300 . ?
C80 C81 1.372(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.388(3) . ?
C82 H82 0.9300 . ?
C82 C83 1.378(3) . ?
C83 H83 0.9300 . ?
C83 C84 1.390(3) . ?
C85 C86 1.379(3) . ?
C85 C90 1.389(3) . ?
C86 H86 0.9300 . ?
C86 C87 1.383(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.366(3) . ?
C88 H88 0.9300 . ?
C88 C89 1.370(3) . ?
C89 H89 0.9300 . ?
C89 C90 1.385(3) . ?
C90 H90 0.9300 . ?
S4 O7 1.4312(16) . ?
S4 O8 1.4311(17) . ?
S4 C95 1.769(2) . ?
S4 C102 1.776(2) . ?
N4 C106 1.393(2) . ?
N4 C114 1.392(3) . ?
N4 C117 1.428(3) . ?
C91 H91 0.9300 . ?
C91 C92 1.375(3) . ?
C91 C96 1.389(3) . ?
C92 H92 0.9300 . ?
C92 C93 1.387(3) . ?
C93 H93 0.9300 . ?
C93 C94 1.390(3) . ?
C94 C95 1.389(3) . ?
C94 C97 1.479(3) . ?
C95 C96 1.386(3) . ?
C96 H96 0.9300 . ?
C97 C98 1.384(3) . ?
C97 C102 1.399(3) . ?
C98 H98 0.9300 . ?
C98 C99 1.383(3) . ?
C99 H99 0.9300 . ?
C99 C100 1.381(3) . ?
C100 H100 0.9300 . ?
C100 C101 1.399(3) . ?
C101 C102 1.391(3) . ?
C101 C103 1.489(3) . ?
C103 C104 1.380(3) . ?
C103 C108 1.405(3) . ?
C104 H104 0.9300 . ?
C104 C105 1.404(3) . ?
C105 C106 1.410(3) . ?
C105 C109 1.441(3) . ?
C106 C107 1.388(3) . ?
C107 H107 0.9300 . ?
C107 C108 1.379(3) . ?
C108 H108 0.9300 . ?
C109 C110 1.395(3) . ?
C109 C114 1.408(3) . ?
C110 H110 0.9300 . ?
C110 C111 1.377(3) . ?
C111 H111 0.9300 . ?
C111 C112 1.389(3) . ?
C112 H112 0.9300 . ?
C112 C113 1.371(3) . ?
C113 H113 0.9300 . ?
C113 C114 1.388(3) . ?
C115 H115 0.9300 . ?
C115 C116 1.381(3) . ?
C115 C117 1.384(3) . ?
C116 H116 0.9300 . ?
C116 C120 1.368(3) . ?
C117 C118 1.377(3) . ?
C118 H118 0.9300 . ?
C118 C119 1.386(3) . ?
C119 H119 0.9300 . ?
C119 C120 1.371(3) . ?
C120 H120 0.9300 . ?
S5 O9 1.4338(15) . ?
S5 O10 1.4309(15) . ?
S5 C124 1.765(2) . ?
S5 C132 1.773(2) . ?
N5 C136 1.398(3) . ?
N5 C144 1.392(3) . ?
N5 C145 1.424(3) . ?
C121 H121 0.9300 . ?
C121 C122 1.380(4) . ?
C121 C126 1.384(4) . ?
C122 H122 0.9300 . ?
C122 C123 1.390(3) . ?
C123 C124 1.391(3) . ?
C123 C127 1.476(3) . ?
C124 C125 1.387(3) . ?
C125 H125 0.9300 . ?
C125 C126 1.383(3) . ?
C126 H126 0.9300 . ?
C127 C128 1.386(3) . ?
C127 C132 1.399(3) . ?
C128 H128 0.9300 . ?
C128 C129 1.382(4) . ?
C129 H129 0.9300 . ?
C129 C130 1.377(3) . ?
C130 H130 0.9300 . ?
C130 C131 1.397(3) . ?
C131 C132 1.395(3) . ?
C131 C133 1.483(3) . ?
C133 C134 1.380(3) . ?
C133 C138 1.405(3) . ?
C134 H134 0.9300 . ?
C134 C135 1.397(3) . ?
C135 C136 1.417(3) . ?
C135 C139 1.441(3) . ?
C136 C137 1.379(3) . ?
C137 H137 0.9300 . ?
C137 C138 1.380(3) . ?
C138 H138 0.9300 . ?
C139 C140 1.398(3) . ?
C139 C144 1.402(3) . ?
C140 H140 0.9300 . ?
C140 C141 1.377(3) . ?
C141 H141 0.9300 . ?
C141 C142 1.388(4) . ?
C142 H142 0.9300 . ?
C142 C143 1.386(4) . ?
C143 H143 0.9300 . ?
C143 C144 1.394(3) . ?
C145 C146 1.388(3) . ?
C145 C150 1.382(3) . ?
C146 H146 0.9300 . ?
C146 C147 1.378(3) . ?
C147 H147 0.9300 . ?
C147 C148 1.376(4) . ?
C148 H148 0.9300 . ?
C148 C149 1.380(4) . ?
C149 H149 0.9300 . ?
C149 C150 1.381(3) . ?
C150 H150 0.9300 . ?
S6 O11 1.4324(16) . ?
S6 O12 1.4291(16) . ?
S6 C154 1.765(2) . ?
S6 C162 1.777(2) . ?
N6 C166 1.393(3) . ?
N6 C174 1.393(3) . ?
N6 C175 1.428(3) . ?
C151 H151 0.9300 . ?
C151 C152 1.373(5) . ?
C151 C156 1.375(4) . ?
C152 H152 0.9300 . ?
C152 C153 1.379(4) . ?
C153 H153 0.9300 . ?
C153 C154 1.384(3) . ?
C154 C155 1.385(3) . ?
C155 C156 1.389(3) . ?
C155 C157 1.471(3) . ?
C156 H156 0.9300 . ?
C157 C158 1.378(3) . ?
C157 C162 1.400(3) . ?
C158 H158 0.9300 . ?
C158 C159 1.380(4) . ?
C159 H159 0.9300 . ?
C159 C160 1.371(3) . ?
C160 H160 0.9300 . ?
C160 C161 1.403(3) . ?
C161 C162 1.391(3) . ?
C161 C163 1.484(3) . ?
C163 C164 1.413(3) . ?
C163 C168 1.380(3) . ?
C164 H164 0.9300 . ?
C164 C165 1.380(3) . ?
C165 H165 0.9300 . ?
C165 C166 1.388(3) . ?
C166 C167 1.414(3) . ?
C167 C168 1.393(3) . ?
C167 C169 1.447(3) . ?
C168 H168 0.9300 . ?
C169 C170 1.391(3) . ?
C169 C174 1.410(3) . ?
C170 H170 0.9300 . ?
C170 C171 1.380(3) . ?
C171 H171 0.9300 . ?
C171 C172 1.395(4) . ?
C172 H172 0.9300 . ?
C172 C173 1.383(3) . ?
C173 H173 0.9300 . ?
C173 C174 1.392(3) . ?
C175 C176 1.383(3) . ?
C175 C180 1.382(3) . ?
C176 H176 0.9300 . ?
C176 C177 1.379(3) . ?
C177 H177 0.9300 . ?
C177 C178 1.374(3) . ?
C178 H178 0.9300 . ?
C178 C179 1.371(3) . ?
C179 H179 0.9300 . ?
C179 C180 1.383(3) . ?
C180 H180 0.9300 . ?
S7 O13 1.4252(15) . ?
S7 O14 1.4402(15) . ?
S7 C181 1.766(2) . ?
S7 C188 1.774(2) . ?
N7 C196 1.393(3) . ?
N7 C201 1.395(3) . ?
N7 C205 1.427(3) . ?
C181 C182 1.383(3) . ?
C181 C186 1.383(3) . ?
C182 H182 0.9300 . ?
C182 C183 1.387(3) . ?
C183 H183 0.9300 . ?
C183 C184 1.371(4) . ?
C184 H184 0.9300 . ?
C184 C185 1.384(4) . ?
C185 H185 0.9300 . ?
C185 C186 1.389(3) . ?
C186 C187 1.474(3) . ?
C187 C188 1.398(3) . ?
C187 C192 1.382(3) . ?
C188 C189 1.392(3) . ?
C189 C190 1.407(3) . ?
C189 C193 1.486(3) . ?
C190 H190 0.9300 . ?
C190 C191 1.376(3) . ?
C191 H191 0.9300 . ?
C191 C192 1.390(3) . ?
C192 H192 0.9300 . ?
C193 C194 1.384(3) . ?
C193 C198 1.405(3) . ?
C194 H194 0.9300 . ?
C194 C195 1.396(3) . ?
C195 C196 1.407(3) . ?
C195 C200 1.451(3) . ?
C196 C197 1.385(3) . ?
C197 H197 0.9300 . ?
C197 C198 1.383(3) . ?
C198 H198 0.9300 . ?
C199 H199 0.9300 . ?
C199 C200 1.392(3) . ?
C199 C204 1.380(3) . ?
C200 C201 1.409(3) . ?
C201 C202 1.395(3) . ?
C202 H202 0.9300 . ?
C202 C203 1.377(3) . ?
C203 H203 0.9300 . ?
C203 C204 1.390(3) . ?
C204 H204 0.9300 . ?
C205 C206 1.389(3) . ?
C205 C210 1.381(3) . ?
C206 H206 0.9300 . ?
C206 C207 1.379(3) . ?
C207 H207 0.9300 . ?
C207 C208 1.366(3) . ?
C208 H208 0.9300 . ?
C208 C209 1.373(3) . ?
C209 H209 0.9300 . ?
C209 C210 1.384(3) . ?
C210 H210 0.9300 . ?

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
O1 S1 C3 110.30(10) . . ?
O1 S1 C8 110.91(9) . . ?
O2 S1 O1 117.07(10) . . ?
O2 S1 C3 111.56(10) . . ?
O2 S1 C8 111.67(10) . . ?
C3 S1 C8 92.73(10) . . ?
C17 N1 C25 126.30(18) . . ?
C24 N1 C17 108.19(18) . . ?
C24 N1 C25 125.51(18) . . ?
C2 C1 H1 119.7 . . ?
C4 C1 H1 119.7 . . ?
C4 C1 C2 120.7(2) . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117.2(2) . . ?
C3 C2 H2 121.4 . . ?
C2 C3 S1 126.33(19) . . ?
C2 C3 C6 122.9(2) . . ?
C6 C3 S1 110.75(15) . . ?
C1 C4 H4 119.2 . . ?
C1 C4 C5 121.7(2) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.7(2) . . ?
C6 C5 H5 120.6 . . ?
C3 C6 C7 113.14(17) . . ?
C5 C6 C3 118.8(2) . . ?
C5 C6 C7 128.0(2) . . ?
C8 C7 C6 112.76(17) . . ?
C12 C7 C6 127.16(18) . . ?
C12 C7 C8 119.97(19) . . ?
C7 C8 S1 110.43(15) . . ?
C9 C8 S1 126.79(15) . . ?
C9 C8 C7 122.70(19) . . ?
C8 C9 C10 115.65(18) . . ?
C8 C9 C21 123.90(18) . . ?
C10 C9 C21 120.31(18) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(2) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 118.54(19) . . ?
C7 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 H13 120.7 . . ?
C14 C13 C18 118.7(2) . . ?
C18 C13 H13 120.7 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.7(2) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 121.4 . . ?
C15 C16 C17 117.2(2) . . ?
C17 C16 H16 121.4 . . ?
N1 C17 C18 109.35(19) . . ?
C16 C17 N1 128.8(2) . . ?
C16 C17 C18 121.9(2) . . ?
C13 C18 C17 119.5(2) . . ?
C13 C18 C19 134.1(2) . . ?
C17 C18 C19 106.39(18) . . ?
C20 C19 C18 133.36(19) . . ?
C20 C19 C24 119.47(19) . . ?
C24 C19 C18 107.17(17) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.65(19) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C9 122.69(18) . . ?
C20 C21 C22 119.45(18) . . ?
C22 C21 C9 117.87(19) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(2) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.5(2) . . ?
C24 C23 H23 121.2 . . ?
N1 C24 C19 108.90(18) . . ?
N1 C24 C23 129.53(19) . . ?
C23 C24 C19 121.54(19) . . ?
C26 C25 N1 120.1(2) . . ?
C30 C25 N1 119.9(2) . . ?
C30 C25 C26 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 119.1(2) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
O3 S2 C36 111.61(10) . . ?
O3 S2 C42 112.14(10) . . ?
O4 S2 O3 116.36(10) . . ?
O4 S2 C36 110.17(10) . . ?
O4 S2 C42 111.28(9) . . ?
C36 S2 C42 92.89(10) . . ?
C47 N2 C54 108.02(18) . . ?
C47 N2 C55 126.07(19) . . ?
C54 N2 C55 125.91(19) . . ?
C32 C31 H31 121.3 . . ?
C36 C31 H31 121.3 . . ?
C36 C31 C32 117.4(2) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(2) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C37 127.8(2) . . ?
C36 C35 C34 118.3(2) . . ?
C36 C35 C37 113.65(19) . . ?
C31 C36 S2 126.23(19) . . ?
C31 C36 C35 123.4(2) . . ?
C35 C36 S2 110.28(16) . . ?
C38 C37 C35 126.9(2) . . ?
C38 C37 C42 120.0(2) . . ?
C42 C37 C35 112.77(19) . . ?
C37 C38 H38 120.8 . . ?
C37 C38 C39 118.4(2) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 H39 119.4 . . ?
C40 C39 C38 121.1(2) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 121.9(2) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 C44 120.1(2) . . ?
C42 C41 C40 115.8(2) . . ?
C42 C41 C44 123.87(19) . . ?
C37 C42 S2 109.91(16) . . ?
C41 C42 S2 127.33(16) . . ?
C41 C42 C37 122.6(2) . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C48 119.64(19) . . ?
C48 C43 H43 120.2 . . ?
C43 C44 C41 123.08(19) . . ?
C43 C44 C45 119.3(2) . . ?
C45 C44 C41 117.6(2) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 C44 122.3(2) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 H46 121.2 . . ?
C45 C46 C47 117.7(2) . . ?
C47 C46 H46 121.2 . . ?
N2 C47 C48 108.83(19) . . ?
C46 C47 N2 129.5(2) . . ?
C46 C47 C48 121.7(2) . . ?
C43 C48 C47 119.4(2) . . ?
C43 C48 C51 133.5(2) . . ?
C47 C48 C51 107.05(18) . . ?
C50 C49 H49 119.6 . . ?
C50 C49 C52 120.8(2) . . ?
C52 C49 H49 119.6 . . ?
C49 C50 H50 120.3 . . ?
C49 C50 C51 119.4(2) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C48 134.0(2) . . ?
C50 C51 C54 119.3(2) . . ?
C54 C51 C48 106.65(19) . . ?
C49 C52 H52 119.2 . . ?
C53 C52 C49 121.5(2) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 121.4 . . ?
C52 C53 C54 117.3(2) . . ?
C54 C53 H53 121.4 . . ?
N2 C54 C51 109.45(19) . . ?
C53 C54 N2 128.9(2) . . ?
C53 C54 C51 121.7(2) . . ?
C56 C55 N2 120.3(2) . . ?
C56 C55 C60 119.5(2) . . ?
C60 C55 N2 120.2(2) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.2(2) . . ?
C57 C56 H56 119.9 . . ?
C56 C57 H57 119.8 . . ?
C58 C57 C56 120.5(2) . . ?
C58 C57 H57 119.8 . . ?
C57 C58 H58 120.2 . . ?
C57 C58 C59 119.5(2) . . ?
C59 C58 H58 120.2 . . ?
C58 C59 H59 119.7 . . ?
C58 C59 C60 120.6(3) . . ?
C60 C59 H59 119.7 . . ?
C55 C60 H60 120.2 . . ?
C59 C60 C55 119.6(2) . . ?
C59 C60 H60 120.2 . . ?
O5 S3 O6 116.52(10) . . ?
O5 S3 C66 110.42(10) . . ?
O5 S3 C67 110.73(9) . . ?
O6 S3 C66 111.77(9) . . ?
O6 S3 C67 112.12(10) . . ?
C67 S3 C66 92.84(10) . . ?
C78 N3 C85 125.99(18) . . ?
C84 N3 C78 108.08(17) . . ?
C84 N3 C85 125.86(18) . . ?
C62 C61 H61 121.4 . . ?
C66 C61 H61 121.4 . . ?
C66 C61 C62 117.3(2) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 C61 120.4(2) . . ?
C63 C62 H62 119.8 . . ?
C62 C63 H63 119.1 . . ?
C62 C63 C64 121.7(2) . . ?
C64 C63 H63 119.1 . . ?
C63 C64 H64 120.6 . . ?
C63 C64 C65 118.7(2) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C68 127.4(2) . . ?
C66 C65 C64 118.4(2) . . ?
C66 C65 C68 113.97(18) . . ?
C61 C66 S3 126.52(18) . . ?
C61 C66 C65 123.4(2) . . ?
C65 C66 S3 110.04(15) . . ?
C68 C67 S3 110.45(15) . . ?
C72 C67 S3 126.71(16) . . ?
C72 C67 C68 122.77(19) . . ?
C67 C68 C65 112.29(19) . . ?
C69 C68 C65 128.07(19) . . ?
C69 C68 C67 119.5(2) . . ?
C68 C69 H69 120.6 . . ?
C68 C69 C70 118.8(2) . . ?
C70 C69 H69 120.6 . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 120.9(2) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 118.9 . . ?
C70 C71 C72 122.1(2) . . ?
C72 C71 H71 118.9 . . ?
C67 C72 C71 115.76(19) . . ?
C67 C72 C75 123.50(19) . . ?
C71 C72 C75 120.62(19) . . ?
C74 C73 C78 119.80(19) . . ?
C74 C73 C79 133.5(2) . . ?
C78 C73 C79 106.70(17) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 C73 119.56(19) . . ?
C75 C74 H74 120.2 . . ?
C74 C75 C72 123.17(19) . . ?
C74 C75 C76 119.42(19) . . ?
C76 C75 C72 117.4(2) . . ?
C75 C76 H76 118.9 . . ?
C77 C76 C75 122.2(2) . . ?
C77 C76 H76 118.9 . . ?
C76 C77 H77 121.2 . . ?
C76 C77 C78 117.6(2) . . ?
C78 C77 H77 121.2 . . ?
N3 C78 C73 109.20(19) . . ?
C77 C78 N3 129.34(19) . . ?
C77 C78 C73 121.39(19) . . ?
C80 C79 C73 133.9(2) . . ?
C80 C79 C84 119.3(2) . . ?
C84 C79 C73 106.82(19) . . ?
C79 C80 H80 120.5 . . ?
C81 C80 C79 119.0(2) . . ?
C81 C80 H80 120.5 . . ?
C80 C81 H81 119.6 . . ?
C80 C81 C82 120.9(2) . . ?
C82 C81 H81 119.6 . . ?
C81 C82 H82 119.2 . . ?
C83 C82 C81 121.6(3) . . ?
C83 C82 H82 119.2 . . ?
C82 C83 H83 121.2 . . ?
C82 C83 C84 117.7(2) . . ?
C84 C83 H83 121.2 . . ?
N3 C84 C79 109.20(19) . . ?
C83 C84 N3 129.4(2) . . ?
C83 C84 C79 121.4(2) . . ?
C86 C85 N3 120.8(2) . . ?
C86 C85 C90 119.6(2) . . ?
C90 C85 N3 119.62(19) . . ?
C85 C86 H86 120.2 . . ?
C85 C86 C87 119.7(2) . . ?
C87 C86 H86 120.2 . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.8(2) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 120.0 . . ?
C87 C88 C89 119.9(2) . . ?
C89 C88 H88 120.0 . . ?
C88 C89 H89 119.9 . . ?
C88 C89 C90 120.3(2) . . ?
C90 C89 H89 119.9 . . ?
C85 C90 H90 120.1 . . ?
C89 C90 C85 119.7(2) . . ?
C89 C90 H90 120.1 . . ?
O7 S4 O8 117.10(10) . . ?
O7 S4 C95 111.40(10) . . ?
O7 S4 C102 111.90(10) . . ?
O8 S4 C95 110.59(10) . . ?
O8 S4 C102 110.51(10) . . ?
C95 S4 C102 92.74(10) . . ?
C106 N4 C117 125.59(19) . . ?
C114 N4 C106 108.66(17) . . ?
C114 N4 C117 125.71(18) . . ?
C92 C91 H91 119.7 . . ?
C92 C91 C96 120.5(2) . . ?
C96 C91 H91 119.7 . . ?
C91 C92 H92 119.1 . . ?
C91 C92 C93 121.7(2) . . ?
C93 C92 H92 119.1 . . ?
C92 C93 H93 120.7 . . ?
C92 C93 C94 118.5(2) . . ?
C94 C93 H93 120.7 . . ?
C93 C94 C97 127.7(2) . . ?
C95 C94 C93 119.2(2) . . ?
C95 C94 C97 112.98(18) . . ?
C94 C95 S4 110.87(16) . . ?
C96 C95 S4 126.77(18) . . ?
C96 C95 C94 122.3(2) . . ?
C91 C96 H96 121.2 . . ?
C95 C96 C91 117.7(2) . . ?
C95 C96 H96 121.2 . . ?
C98 C97 C94 127.49(19) . . ?
C98 C97 C102 119.46(19) . . ?
C102 C97 C94 112.92(18) . . ?
C97 C98 H98 120.7 . . ?
C99 C98 C97 118.61(19) . . ?
C99 C98 H98 120.7 . . ?
C98 C99 H99 119.3 . . ?
C100 C99 C98 121.4(2) . . ?
C100 C99 H99 119.3 . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.7(2) . . ?
C101 C100 H100 119.2 . . ?
C100 C101 C103 120.41(19) . . ?
C102 C101 C100 115.99(18) . . ?
C102 C101 C103 123.45(18) . . ?
C97 C102 S4 110.25(15) . . ?
C101 C102 S4 126.82(15) . . ?
C101 C102 C97 122.84(19) . . ?
C104 C103 C101 122.6(2) . . ?
C104 C103 C108 119.52(19) . . ?
C108 C103 C101 117.8(2) . . ?
C103 C104 H104 120.2 . . ?
C103 C104 C105 119.6(2) . . ?
C105 C104 H104 120.2 . . ?
C104 C105 C106 119.3(2) . . ?
C104 C105 C109 133.6(2) . . ?
C106 C105 C109 107.10(17) . . ?
N4 C106 C105 108.56(19) . . ?
C107 C106 N4 129.9(2) . . ?
C107 C106 C105 121.46(19) . . ?
C106 C107 H107 121.1 . . ?
C108 C107 C106 117.8(2) . . ?
C108 C107 H107 121.1 . . ?
C103 C108 H108 118.9 . . ?
C107 C108 C103 122.2(2) . . ?
C107 C108 H108 118.9 . . ?
C110 C109 C105 134.1(2) . . ?
C110 C109 C114 119.1(2) . . ?
C114 C109 C105 106.81(19) . . ?
C109 C110 H110 120.6 . . ?
C111 C110 C109 118.8(2) . . ?
C111 C110 H110 120.6 . . ?
C110 C111 H111 119.5 . . ?
C110 C111 C112 121.0(2) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 119.2 . . ?
C113 C112 C111 121.7(2) . . ?
C113 C112 H112 119.2 . . ?
C112 C113 H113 121.2 . . ?
C112 C113 C114 117.5(2) . . ?
C114 C113 H113 121.2 . . ?
N4 C114 C109 108.86(19) . . ?
C113 C114 N4 129.3(2) . . ?
C113 C114 C109 121.8(2) . . ?
C116 C115 H115 120.3 . . ?
C116 C115 C117 119.3(2) . . ?
C117 C115 H115 120.3 . . ?
C115 C116 H116 119.6 . . ?
C120 C116 C115 120.8(2) . . ?
C120 C116 H116 119.6 . . ?
C115 C117 N4 120.1(2) . . ?
C118 C117 N4 119.7(2) . . ?
C118 C117 C115 120.2(2) . . ?
C117 C118 H118 120.3 . . ?
C117 C118 C119 119.4(2) . . ?
C119 C118 H118 120.3 . . ?
C118 C119 H119 119.7 . . ?
C120 C119 C118 120.6(2) . . ?
C120 C119 H119 119.7 . . ?
C116 C120 C119 119.7(2) . . ?
C116 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
O9 S5 C124 111.18(9) . . ?
O9 S5 C132 111.65(10) . . ?
O10 S5 O9 117.09(10) . . ?
O10 S5 C124 110.29(10) . . ?
O10 S5 C132 111.22(9) . . ?
C124 S5 C132 92.82(10) . . ?
C136 N5 C145 125.9(2) . . ?
C144 N5 C136 108.23(19) . . ?
C144 N5 C145 125.8(2) . . ?
C122 C121 H121 119.3 . . ?
C122 C121 C126 121.3(2) . . ?
C126 C121 H121 119.3 . . ?
C121 C122 H122 120.7 . . ?
C121 C122 C123 118.6(3) . . ?
C123 C122 H122 120.7 . . ?
C122 C123 C124 119.4(2) . . ?
C122 C123 C127 127.4(2) . . ?
C124 C123 C127 112.95(18) . . ?
C123 C124 S5 110.67(16) . . ?
C125 C124 S5 126.89(19) . . ?
C125 C124 C123 122.4(2) . . ?
C124 C125 H125 121.4 . . ?
C126 C125 C124 117.2(3) . . ?
C126 C125 H125 121.4 . . ?
C121 C126 H126 119.4 . . ?
C125 C126 C121 121.1(3) . . ?
C125 C126 H126 119.4 . . ?
C128 C127 C123 127.6(2) . . ?
C128 C127 C132 119.3(2) . . ?
C132 C127 C123 112.91(19) . . ?
C127 C128 H128 120.6 . . ?
C129 C128 C127 118.7(2) . . ?
C129 C128 H128 120.6 . . ?
C128 C129 H129 119.3 . . ?
C130 C129 C128 121.4(2) . . ?
C130 C129 H129 119.3 . . ?
C129 C130 H130 119.1 . . ?
C129 C130 C131 121.8(2) . . ?
C131 C130 H130 119.1 . . ?
C130 C131 C133 120.6(2) . . ?
C132 C131 C130 115.9(2) . . ?
C132 C131 C133 123.33(19) . . ?
C127 C132 S5 110.05(16) . . ?
C131 C132 S5 127.08(16) . . ?
C131 C132 C127 122.8(2) . . ?
C134 C133 C131 123.06(19) . . ?
C134 C133 C138 119.3(2) . . ?
C138 C133 C131 117.6(2) . . ?
C133 C134 H134 120.3 . . ?
C133 C134 C135 119.5(2) . . ?
C135 C134 H134 120.3 . . ?
C134 C135 C136 119.6(2) . . ?
C134 C135 C139 133.5(2) . . ?
C136 C135 C139 106.89(19) . . ?
N5 C136 C135 108.5(2) . . ?
C137 C136 N5 130.0(2) . . ?
C137 C136 C135 121.4(2) . . ?
C136 C137 H137 121.2 . . ?
C136 C137 C138 117.5(2) . . ?
C138 C137 H137 121.2 . . ?
C133 C138 H138 118.7 . . ?
C137 C138 C133 122.7(2) . . ?
C137 C138 H138 118.7 . . ?
C140 C139 C135 133.7(2) . . ?
C140 C139 C144 119.4(2) . . ?
C144 C139 C135 106.9(2) . . ?
C139 C140 H140 120.6 . . ?
C141 C140 C139 118.9(2) . . ?
C141 C140 H140 120.6 . . ?
C140 C141 H141 119.4 . . ?
C140 C141 C142 121.2(3) . . ?
C142 C141 H141 119.4 . . ?
C141 C142 H142 119.3 . . ?
C143 C142 C141 121.4(3) . . ?
C143 C142 H142 119.3 . . ?
C142 C143 H143 121.3 . . ?
C142 C143 C144 117.5(3) . . ?
C144 C143 H143 121.3 . . ?
N5 C144 C139 109.4(2) . . ?
N5 C144 C143 128.9(2) . . ?
C143 C144 C139 121.7(2) . . ?
C146 C145 N5 120.2(2) . . ?
C150 C145 N5 120.3(2) . . ?
C150 C145 C146 119.4(2) . . ?
C145 C146 H146 120.0 . . ?
C147 C146 C145 120.0(2) . . ?
C147 C146 H146 120.0 . . ?
C146 C147 H147 119.6 . . ?
C148 C147 C146 120.7(2) . . ?
C148 C147 H147 119.6 . . ?
C147 C148 H148 120.4 . . ?
C147 C148 C149 119.2(2) . . ?
C149 C148 H148 120.4 . . ?
C148 C149 H149 119.7 . . ?
C148 C149 C150 120.6(3) . . ?
C150 C149 H149 119.7 . . ?
C145 C150 H150 120.0 . . ?
C149 C150 C145 120.0(2) . . ?
C149 C150 H150 120.0 . . ?
O11 S6 C154 109.75(10) . . ?
O11 S6 C162 111.29(9) . . ?
O12 S6 O11 116.96(11) . . ?
O12 S6 C154 111.91(10) . . ?
O12 S6 C162 111.61(10) . . ?
C154 S6 C162 92.76(10) . . ?
C166 N6 C174 108.47(18) . . ?
C166 N6 C175 125.61(19) . . ?
C174 N6 C175 125.88(19) . . ?
C152 C151 H151 119.0 . . ?
C152 C151 C156 121.9(3) . . ?
C156 C151 H151 119.0 . . ?
C151 C152 H152 119.6 . . ?
C151 C152 C153 120.7(3) . . ?
C153 C152 H152 119.6 . . ?
C152 C153 H153 121.4 . . ?
C152 C153 C154 117.2(3) . . ?
C154 C153 H153 121.4 . . ?
C153 C154 S6 126.6(2) . . ?
C153 C154 C155 122.7(2) . . ?
C155 C154 S6 110.68(17) . . ?
C154 C155 C156 118.9(2) . . ?
C154 C155 C157 113.46(19) . . ?
C156 C155 C157 127.5(2) . . ?
C151 C156 C155 118.4(3) . . ?
C151 C156 H156 120.8 . . ?
C155 C156 H156 120.8 . . ?
C158 C157 C155 127.5(2) . . ?
C158 C157 C162 119.6(2) . . ?
C162 C157 C155 112.74(19) . . ?
C157 C158 H158 120.6 . . ?
C157 C158 C159 118.8(2) . . ?
C159 C158 H158 120.6 . . ?
C158 C159 H159 119.4 . . ?
C160 C159 C158 121.3(2) . . ?
C160 C159 H159 119.4 . . ?
C159 C160 H160 119.0 . . ?
C159 C160 C161 122.0(2) . . ?
C161 C160 H160 119.0 . . ?
C160 C161 C163 120.3(2) . . ?
C162 C161 C160 115.7(2) . . ?
C162 C161 C163 123.89(19) . . ?
C157 C162 S6 110.12(16) . . ?
C161 C162 S6 127.13(15) . . ?
C161 C162 C157 122.6(2) . . ?
C164 C163 C161 117.95(19) . . ?
C168 C163 C161 122.90(19) . . ?
C168 C163 C164 119.14(19) . . ?
C163 C164 H164 118.8 . . ?
C165 C164 C163 122.4(2) . . ?
C165 C164 H164 118.8 . . ?
C164 C165 H165 121.2 . . ?
C164 C165 C166 117.5(2) . . ?
C166 C165 H165 121.2 . . ?
N6 C166 C167 108.91(19) . . ?
C165 C166 N6 129.60(19) . . ?
C165 C166 C167 121.48(19) . . ?
C166 C167 C169 106.76(18) . . ?
C168 C167 C166 119.4(2) . . ?
C168 C167 C169 133.8(2) . . ?
C163 C168 C167 119.98(19) . . ?
C163 C168 H168 120.0 . . ?
C167 C168 H168 120.0 . . ?
C170 C169 C167 134.1(2) . . ?
C170 C169 C174 119.2(2) . . ?
C174 C169 C167 106.73(19) . . ?
C169 C170 H170 120.3 . . ?
C171 C170 C169 119.5(2) . . ?
C171 C170 H170 120.3 . . ?
C170 C171 H171 119.9 . . ?
C170 C171 C172 120.3(2) . . ?
C172 C171 H171 119.9 . . ?
C171 C172 H172 119.0 . . ?
C173 C172 C171 122.0(3) . . ?
C173 C172 H172 119.0 . . ?
C172 C173 H173 121.4 . . ?
C172 C173 C174 117.2(2) . . ?
C174 C173 H173 121.4 . . ?
N6 C174 C169 109.13(19) . . ?
C173 C174 N6 129.0(2) . . ?
C173 C174 C169 121.9(2) . . ?
C176 C175 N6 120.1(2) . . ?
C180 C175 N6 120.50(19) . . ?
C180 C175 C176 119.4(2) . . ?
C175 C176 H176 119.8 . . ?
C177 C176 C175 120.3(2) . . ?
C177 C176 H176 119.8 . . ?
C176 C177 H177 119.9 . . ?
C178 C177 C176 120.1(2) . . ?
C178 C177 H177 119.9 . . ?
C177 C178 H178 120.1 . . ?
C179 C178 C177 119.8(2) . . ?
C179 C178 H178 120.1 . . ?
C178 C179 H179 119.7 . . ?
C178 C179 C180 120.6(2) . . ?
C180 C179 H179 119.7 . . ?
C175 C180 C179 119.7(2) . . ?
C175 C180 H180 120.1 . . ?
C179 C180 H180 120.1 . . ?
O13 S7 O14 116.67(10) . . ?
O13 S7 C181 111.73(9) . . ?
O13 S7 C188 111.68(10) . . ?
O14 S7 C181 110.01(10) . . ?
O14 S7 C188 111.38(9) . . ?
C181 S7 C188 92.91(10) . . ?
C196 N7 C201 108.46(18) . . ?
C196 N7 C205 125.85(18) . . ?
C201 N7 C205 125.65(18) . . ?
C182 C181 S7 126.33(18) . . ?
C182 C181 C186 123.0(2) . . ?
C186 C181 S7 110.63(15) . . ?
C181 C182 H182 121.5 . . ?
C181 C182 C183 117.0(2) . . ?
C183 C182 H182 121.5 . . ?
C182 C183 H183 119.5 . . ?
C184 C183 C182 120.9(2) . . ?
C184 C183 H183 119.5 . . ?
C183 C184 H184 119.3 . . ?
C183 C184 C185 121.5(2) . . ?
C185 C184 H184 119.3 . . ?
C184 C185 H185 120.7 . . ?
C184 C185 C186 118.7(2) . . ?
C186 C185 H185 120.7 . . ?
C181 C186 C185 118.8(2) . . ?
C181 C186 C187 113.17(18) . . ?
C185 C186 C187 127.9(2) . . ?
C188 C187 C186 113.07(18) . . ?
C192 C187 C186 126.7(2) . . ?
C192 C187 C188 120.0(2) . . ?
C187 C188 S7 109.81(15) . . ?
C189 C188 S7 127.52(16) . . ?
C189 C188 C187 122.53(19) . . ?
C188 C189 C190 115.72(19) . . ?
C188 C189 C193 123.88(19) . . ?
C190 C189 C193 120.2(2) . . ?
C189 C190 H190 118.9 . . ?
C191 C190 C189 122.2(2) . . ?
C191 C190 H190 118.9 . . ?
C190 C191 H191 119.6 . . ?
C190 C191 C192 120.9(2) . . ?
C192 C191 H191 119.6 . . ?
C187 C192 C191 118.6(2) . . ?
C187 C192 H192 120.7 . . ?
C191 C192 H192 120.7 . . ?
C194 C193 C189 122.81(19) . . ?
C194 C193 C198 119.42(19) . . ?
C198 C193 C189 117.76(19) . . ?
C193 C194 H194 120.3 . . ?
C193 C194 C195 119.31(19) . . ?
C195 C194 H194 120.3 . . ?
C194 C195 C196 119.87(19) . . ?
C194 C195 C200 133.03(19) . . ?
C196 C195 C200 107.10(18) . . ?
N7 C196 C195 108.85(19) . . ?
C197 C196 N7 129.6(2) . . ?
C197 C196 C195 121.5(2) . . ?
C196 C197 H197 121.3 . . ?
C198 C197 C196 117.4(2) . . ?
C198 C197 H197 121.3 . . ?
C193 C198 H198 118.8 . . ?
C197 C198 C193 122.4(2) . . ?
C197 C198 H198 118.8 . . ?
C200 C199 H199 120.5 . . ?
C204 C199 H199 120.5 . . ?
C204 C199 C200 119.1(2) . . ?
C199 C200 C195 134.2(2) . . ?
C199 C200 C201 119.4(2) . . ?
C201 C200 C195 106.40(18) . . ?
N7 C201 C200 109.18(18) . . ?
C202 C201 N7 129.2(2) . . ?
C202 C201 C200 121.6(2) . . ?
C201 C202 H202 121.3 . . ?
C203 C202 C201 117.4(2) . . ?
C203 C202 H202 121.3 . . ?
C202 C203 H203 119.1 . . ?
C202 C203 C204 121.9(2) . . ?
C204 C203 H203 119.1 . . ?
C199 C204 C203 120.7(2) . . ?
C199 C204 H204 119.6 . . ?
C203 C204 H204 119.6 . . ?
C206 C205 N7 120.3(2) . . ?
C210 C205 N7 120.2(2) . . ?
C210 C205 C206 119.5(2) . . ?
C205 C206 H206 120.1 . . ?
C207 C206 C205 119.8(2) . . ?
C207 C206 H206 120.1 . . ?
C206 C207 H207 119.6 . . ?
C208 C207 C206 120.7(2) . . ?
C208 C207 H207 119.6 . . ?
C207 C208 H208 120.2 . . ?
C207 C208 C209 119.6(2) . . ?
C209 C208 H208 120.2 . . ?
C208 C209 H209 119.7 . . ?
C208 C209 C210 120.7(2) . . ?
C210 C209 H209 119.7 . . ?
C205 C210 C209 119.7(2) . . ?
C205 C210 H210 120.2 . . ?
C209 C210 H210 120.2 . . ?

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
S1 C3 C6 C5 -179.78(16) . . . . ?
S1 C3 C6 C7 -2.4(2) . . . . ?
S1 C8 C9 C10 -179.04(15) . . . . ?
S1 C8 C9 C21 -3.2(3) . . . . ?
O1 S1 C3 C2 71.8(2) . . . . ?
O1 S1 C3 C6 -109.81(17) . . . . ?
O1 S1 C8 C7 108.92(15) . . . . ?
O1 S1 C8 C9 -74.4(2) . . . . ?
O2 S1 C3 C2 -60.1(2) . . . . ?
O2 S1 C3 C6 118.29(16) . . . . ?
O2 S1 C8 C7 -118.55(15) . . . . ?
O2 S1 C8 C9 58.1(2) . . . . ?
N1 C17 C18 C13 -179.8(2) . . . . ?
N1 C17 C18 C19 0.2(2) . . . . ?
N1 C25 C26 C27 -179.5(2) . . . . ?
N1 C25 C30 C29 179.7(2) . . . . ?
C1 C2 C3 S1 178.97(19) . . . . ?
C1 C2 C3 C6 0.8(4) . . . . ?
C1 C4 C5 C6 -0.6(4) . . . . ?
C2 C1 C4 C5 0.0(4) . . . . ?
C2 C3 C6 C5 -1.4(3) . . . . ?
C2 C3 C6 C7 176.0(2) . . . . ?
C3 S1 C8 C7 -4.03(16) . . . . ?
C3 S1 C8 C9 172.63(19) . . . . ?
C3 C6 C7 C8 -0.6(3) . . . . ?
C3 C6 C7 C12 -176.9(2) . . . . ?
C4 C1 C2 C3 -0.1(4) . . . . ?
C4 C5 C6 C3 1.2(3) . . . . ?
C4 C5 C6 C7 -175.7(2) . . . . ?
C5 C6 C7 C8 176.4(2) . . . . ?
C5 C6 C7 C12 0.2(4) . . . . ?
C6 C7 C8 S1 3.4(2) . . . . ?
C6 C7 C8 C9 -173.46(18) . . . . ?
C6 C7 C12 C11 174.7(2) . . . . ?
C7 C8 C9 C10 -2.8(3) . . . . ?
C7 C8 C9 C21 173.05(18) . . . . ?
C8 S1 C3 C2 -174.7(2) . . . . ?
C8 S1 C3 C6 3.69(17) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C8 C9 C21 C20 57.6(3) . . . . ?
C8 C9 C21 C22 -122.7(2) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C9 C21 C22 C23 178.7(2) . . . . ?
C10 C9 C21 C20 -126.8(2) . . . . ?
C10 C9 C21 C22 52.9(3) . . . . ?
C10 C11 C12 C7 -0.5(3) . . . . ?
C12 C7 C8 S1 179.88(15) . . . . ?
C12 C7 C8 C9 3.1(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C18 C19 C20 -0.6(4) . . . . ?
C13 C18 C19 C24 -179.9(2) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C14 C13 C18 C19 -179.4(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 N1 178.9(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C13 0.0(4) . . . . ?
C16 C17 C18 C19 -179.9(2) . . . . ?
C17 N1 C24 C19 0.5(2) . . . . ?
C17 N1 C24 C23 -177.4(2) . . . . ?
C17 N1 C25 C26 55.1(3) . . . . ?
C17 N1 C25 C30 -125.3(3) . . . . ?
C17 C18 C19 C20 179.3(2) . . . . ?
C17 C18 C19 C24 0.1(2) . . . . ?
C18 C13 C14 C15 -0.4(4) . . . . ?
C18 C19 C20 C21 -177.4(2) . . . . ?
C18 C19 C24 N1 -0.4(2) . . . . ?
C18 C19 C24 C23 177.8(2) . . . . ?
C19 C20 C21 C9 179.39(18) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C19 C24 N1 -179.76(18) . . . . ?
C20 C19 C24 C23 -1.6(3) . . . . ?
C20 C21 C22 C23 -1.6(3) . . . . ?
C21 C9 C10 C11 -175.1(2) . . . . ?
C21 C22 C23 C24 1.8(3) . . . . ?
C22 C23 C24 N1 177.6(2) . . . . ?
C22 C23 C24 C19 -0.2(3) . . . . ?
C24 N1 C17 C16 179.7(2) . . . . ?
C24 N1 C17 C18 -0.5(3) . . . . ?
C24 N1 C25 C26 -124.5(3) . . . . ?
C24 N1 C25 C30 55.1(3) . . . . ?
C24 C19 C20 C21 1.8(3) . . . . ?
C25 N1 C17 C16 0.0(4) . . . . ?
C25 N1 C17 C18 179.9(2) . . . . ?
C25 N1 C24 C19 -179.8(2) . . . . ?
C25 N1 C24 C23 2.2(4) . . . . ?
C25 C26 C27 C28 -0.4(4) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 C29 -0.3(5) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C25 -0.1(4) . . . . ?
C30 C25 C26 C27 0.9(4) . . . . ?
O3 S2 C36 C31 -56.3(2) . . . . ?
O3 S2 C36 C35 121.05(16) . . . . ?
O3 S2 C42 C37 -121.41(15) . . . . ?
O3 S2 C42 C41 54.0(2) . . . . ?
O4 S2 C36 C31 74.6(2) . . . . ?
O4 S2 C36 C35 -108.09(17) . . . . ?
O4 S2 C42 C37 106.30(16) . . . . ?
O4 S2 C42 C41 -78.3(2) . . . . ?
N2 C47 C48 C43 -179.54(19) . . . . ?
N2 C47 C48 C51 -0.6(3) . . . . ?
N2 C55 C56 C57 -178.1(2) . . . . ?
N2 C55 C60 C59 178.9(2) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C32 C31 C36 S2 177.10(19) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 0.8(4) . . . . ?
C33 C34 C35 C37 -173.2(2) . . . . ?
C34 C35 C36 S2 -178.37(17) . . . . ?
C34 C35 C36 C31 -1.0(3) . . . . ?
C34 C35 C37 C38 -1.1(4) . . . . ?
C34 C35 C37 C42 172.7(2) . . . . ?
C35 C37 C38 C39 171.8(2) . . . . ?
C35 C37 C42 S2 5.8(2) . . . . ?
C35 C37 C42 C41 -169.85(19) . . . . ?
C36 S2 C42 C37 -6.67(16) . . . . ?
C36 S2 C42 C41 168.7(2) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
C36 C35 C37 C38 -175.3(2) . . . . ?
C36 C35 C37 C42 -1.5(3) . . . . ?
C37 C35 C36 S2 -3.6(2) . . . . ?
C37 C35 C36 C31 173.8(2) . . . . ?
C37 C38 C39 C40 -1.4(4) . . . . ?
C38 C37 C42 S2 -179.89(17) . . . . ?
C38 C37 C42 C41 4.4(3) . . . . ?
C38 C39 C40 C41 1.9(4) . . . . ?
C39 C40 C41 C42 0.8(3) . . . . ?
C39 C40 C41 C44 -173.9(2) . . . . ?
C40 C41 C42 S2 -178.79(17) . . . . ?
C40 C41 C42 C37 -3.9(3) . . . . ?
C40 C41 C44 C43 -133.8(2) . . . . ?
C40 C41 C44 C45 48.0(3) . . . . ?
C41 C44 C45 C46 177.0(2) . . . . ?
C42 S2 C36 C31 -171.5(2) . . . . ?
C42 S2 C36 C35 5.84(17) . . . . ?
C42 C37 C38 C39 -1.6(3) . . . . ?
C42 C41 C44 C43 51.9(3) . . . . ?
C42 C41 C44 C45 -126.3(2) . . . . ?
C43 C44 C45 C46 -1.3(4) . . . . ?
C43 C48 C51 C50 -0.8(4) . . . . ?
C43 C48 C51 C54 178.9(2) . . . . ?
C44 C41 C42 S2 -4.3(3) . . . . ?
C44 C41 C42 C37 170.6(2) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
C44 C43 C48 C51 -178.5(2) . . . . ?
C44 C45 C46 C47 0.9(4) . . . . ?
C45 C46 C47 N2 178.8(2) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C46 C47 C48 C43 -0.5(3) . . . . ?
C46 C47 C48 C51 178.4(2) . . . . ?
C47 N2 C54 C51 -0.6(3) . . . . ?
C47 N2 C54 C53 179.6(2) . . . . ?
C47 N2 C55 C56 -127.5(3) . . . . ?
C47 N2 C55 C60 53.6(4) . . . . ?
C47 C48 C51 C50 -179.5(2) . . . . ?
C47 C48 C51 C54 0.2(2) . . . . ?
C48 C43 C44 C41 -177.40(19) . . . . ?
C48 C43 C44 C45 0.8(3) . . . . ?
C48 C51 C54 N2 0.2(3) . . . . ?
C48 C51 C54 C53 -180.0(2) . . . . ?
C49 C50 C51 C48 -179.6(2) . . . . ?
C49 C50 C51 C54 0.7(3) . . . . ?
C49 C52 C53 C54 -0.1(4) . . . . ?
C50 C49 C52 C53 0.6(4) . . . . ?
C50 C51 C54 N2 -179.99(19) . . . . ?
C50 C51 C54 C53 -0.2(3) . . . . ?
C52 C49 C50 C51 -0.8(4) . . . . ?
C52 C53 C54 N2 179.7(2) . . . . ?
C52 C53 C54 C51 -0.1(4) . . . . ?
C54 N2 C47 C46 -178.2(3) . . . . ?
C54 N2 C47 C48 0.8(3) . . . . ?
C54 N2 C55 C56 51.7(4) . . . . ?
C54 N2 C55 C60 -127.2(3) . . . . ?
C55 N2 C47 C46 1.1(4) . . . . ?
C55 N2 C47 C48 -179.9(2) . . . . ?
C55 N2 C54 C51 -179.9(2) . . . . ?
C55 N2 C54 C53 0.3(4) . . . . ?
C55 C56 C57 C58 -0.8(4) . . . . ?
C56 C55 C60 C59 -0.1(4) . . . . ?
C56 C57 C58 C59 0.0(4) . . . . ?
C57 C58 C59 C60 0.8(4) . . . . ?
C58 C59 C60 C55 -0.8(4) . . . . ?
C60 C55 C56 C57 0.9(4) . . . . ?
S3 C67 C68 C65 -5.1(2) . . . . ?
S3 C67 C68 C69 178.71(16) . . . . ?
S3 C67 C72 C71 -179.76(17) . . . . ?
S3 C67 C72 C75 4.2(3) . . . . ?
O5 S3 C66 C61 -73.9(2) . . . . ?
O5 S3 C66 C65 107.92(16) . . . . ?
O5 S3 C67 C68 -107.03(15) . . . . ?
O5 S3 C67 C72 76.0(2) . . . . ?
O6 S3 C66 C61 57.5(2) . . . . ?
O6 S3 C66 C65 -120.65(16) . . . . ?
O6 S3 C67 C68 120.96(15) . . . . ?
O6 S3 C67 C72 -56.0(2) . . . . ?
N3 C85 C86 C87 -179.5(2) . . . . ?
N3 C85 C90 C89 179.1(2) . . . . ?
C61 C62 C63 C64 0.8(4) . . . . ?
C62 C61 C66 S3 -177.17(18) . . . . ?
C62 C61 C66 C65 0.8(3) . . . . ?
C62 C63 C64 C65 0.5(4) . . . . ?
C63 C64 C65 C66 -1.2(3) . . . . ?
C63 C64 C65 C68 173.4(2) . . . . ?
C64 C65 C66 S3 178.76(16) . . . . ?
C64 C65 C66 C61 0.5(3) . . . . ?
C64 C65 C68 C67 -173.7(2) . . . . ?
C64 C65 C68 C69 2.1(4) . . . . ?
C65 C68 C69 C70 -174.2(2) . . . . ?
C66 S3 C67 C68 6.06(16) . . . . ?
C66 S3 C67 C72 -170.88(19) . . . . ?
C66 C61 C62 C63 -1.4(4) . . . . ?
C66 C65 C68 C67 1.0(3) . . . . ?
C66 C65 C68 C69 176.8(2) . . . . ?
C67 S3 C66 C61 172.7(2) . . . . ?
C67 S3 C66 C65 -5.45(16) . . . . ?
C67 C68 C69 C70 1.4(3) . . . . ?
C67 C72 C75 C74 -60.2(3) . . . . ?
C67 C72 C75 C76 120.1(2) . . . . ?
C68 C65 C66 S3 3.5(2) . . . . ?
C68 C65 C66 C61 -174.7(2) . . . . ?
C68 C67 C72 C71 3.6(3) . . . . ?
C68 C67 C72 C75 -172.36(19) . . . . ?
C68 C69 C70 C71 1.8(4) . . . . ?
C69 C70 C71 C72 -2.3(4) . . . . ?
C70 C71 C72 C67 -0.4(3) . . . . ?
C70 C71 C72 C75 175.7(2) . . . . ?
C71 C72 C75 C74 124.0(2) . . . . ?
C71 C72 C75 C76 -55.7(3) . . . . ?
C72 C67 C68 C65 172.00(18) . . . . ?
C72 C67 C68 C69 -4.2(3) . . . . ?
C72 C75 C76 C77 -179.4(2) . . . . ?
C73 C74 C75 C72 -179.06(18) . . . . ?
C73 C74 C75 C76 0.6(3) . . . . ?
C73 C79 C80 C81 179.9(2) . . . . ?
C73 C79 C84 N3 -0.3(2) . . . . ?
C73 C79 C84 C83 179.7(2) . . . . ?
C74 C73 C78 N3 178.44(17) . . . . ?
C74 C73 C78 C77 1.3(3) . . . . ?
C74 C73 C79 C80 1.3(4) . . . . ?
C74 C73 C79 C84 -177.7(2) . . . . ?
C74 C75 C76 C77 0.9(3) . . . . ?
C75 C76 C77 C78 -1.3(3) . . . . ?
C76 C77 C78 N3 -176.3(2) . . . . ?
C76 C77 C78 C73 0.2(3) . . . . ?
C78 N3 C84 C79 0.6(2) . . . . ?
C78 N3 C84 C83 -179.4(2) . . . . ?
C78 N3 C85 C86 -54.0(3) . . . . ?
C78 N3 C85 C90 125.8(2) . . . . ?
C78 C73 C74 C75 -1.7(3) . . . . ?
C78 C73 C79 C80 178.9(2) . . . . ?
C78 C73 C79 C84 -0.1(2) . . . . ?
C79 C73 C74 C75 175.7(2) . . . . ?
C79 C73 C78 N3 0.4(2) . . . . ?
C79 C73 C78 C77 -176.73(19) . . . . ?
C79 C80 C81 C82 1.3(4) . . . . ?
C80 C79 C84 N3 -179.43(19) . . . . ?
C80 C79 C84 C83 0.5(3) . . . . ?
C80 C81 C82 C83 -0.6(5) . . . . ?
C81 C82 C83 C84 -0.2(4) . . . . ?
C82 C83 C84 N3 -179.8(2) . . . . ?
C82 C83 C84 C79 0.2(4) . . . . ?
C84 N3 C78 C73 -0.6(2) . . . . ?
C84 N3 C78 C77 176.3(2) . . . . ?
C84 N3 C85 C86 129.3(2) . . . . ?
C84 N3 C85 C90 -50.9(3) . . . . ?
C84 C79 C80 C81 -1.3(3) . . . . ?
C85 N3 C78 C73 -177.82(19) . . . . ?
C85 N3 C78 C77 -0.9(4) . . . . ?
C85 N3 C84 C79 177.77(19) . . . . ?
C85 N3 C84 C83 -2.2(4) . . . . ?
C85 C86 C87 C88 0.2(4) . . . . ?
C86 C85 C90 C89 -1.1(3) . . . . ?
C86 C87 C88 C89 -0.8(4) . . . . ?
C87 C88 C89 C90 0.5(4) . . . . ?
C88 C89 C90 C85 0.4(4) . . . . ?
C90 C85 C86 C87 0.7(4) . . . . ?
S4 C95 C96 C91 178.06(19) . . . . ?
O7 S4 C95 C94 118.84(17) . . . . ?
O7 S4 C95 C96 -59.3(2) . . . . ?
O7 S4 C102 C97 -118.96(16) . . . . ?
O7 S4 C102 C101 57.9(2) . . . . ?
O8 S4 C95 C94 -109.10(17) . . . . ?
O8 S4 C95 C96 72.8(2) . . . . ?
O8 S4 C102 C97 108.61(16) . . . . ?
O8 S4 C102 C101 -74.5(2) . . . . ?
N4 C106 C107 C108 176.6(2) . . . . ?
N4 C117 C118 C119 179.4(2) . . . . ?
C91 C92 C93 C94 -0.7(4) . . . . ?
C92 C91 C96 C95 0.5(4) . . . . ?
C92 C93 C94 C95 1.3(3) . . . . ?
C92 C93 C94 C97 -175.0(2) . . . . ?
C93 C94 C95 S4 -179.26(17) . . . . ?
C93 C94 C95 C96 -1.0(3) . . . . ?
C93 C94 C97 C98 -0.4(4) . . . . ?
C93 C94 C97 C102 175.4(2) . . . . ?
C94 C95 C96 C91 0.1(4) . . . . ?
C94 C97 C98 C99 174.2(2) . . . . ?
C94 C97 C102 S4 4.0(2) . . . . ?
C94 C97 C102 C101 -173.00(19) . . . . ?
C95 S4 C102 C97 -4.58(16) . . . . ?
C95 S4 C102 C101 172.3(2) . . . . ?
C95 C94 C97 C98 -176.9(2) . . . . ?
C95 C94 C97 C102 -1.0(3) . . . . ?
C96 C91 C92 C93 -0.2(4) . . . . ?
C97 C94 C95 S4 -2.4(2) . . . . ?
C97 C94 C95 C96 175.8(2) . . . . ?
C97 C98 C99 C100 -0.4(3) . . . . ?
C98 C97 C102 S4 -179.77(16) . . . . ?
C98 C97 C102 C101 3.2(3) . . . . ?
C98 C99 C100 C101 0.6(4) . . . . ?
C99 C100 C101 C102 1.0(3) . . . . ?
C99 C100 C101 C103 -174.8(2) . . . . ?
C100 C101 C102 S4 -179.39(17) . . . . ?
C100 C101 C102 C97 -2.9(3) . . . . ?
C100 C101 C103 C104 -123.9(2) . . . . ?
C100 C101 C103 C108 55.0(3) . . . . ?
C101 C103 C104 C105 178.80(18) . . . . ?
C101 C103 C108 C107 179.2(2) . . . . ?
C102 S4 C95 C94 4.01(17) . . . . ?
C102 S4 C95 C96 -174.1(2) . . . . ?
C102 C97 C98 C99 -1.5(3) . . . . ?
C102 C101 C103 C104 60.7(3) . . . . ?
C102 C101 C103 C108 -120.4(2) . . . . ?
C103 C101 C102 S4 -3.8(3) . . . . ?
C103 C101 C102 C97 172.7(2) . . . . ?
C103 C104 C105 C106 1.6(3) . . . . ?
C103 C104 C105 C109 -176.7(2) . . . . ?
C104 C103 C108 C107 -1.9(3) . . . . ?
C104 C105 C106 N4 -178.98(17) . . . . ?
C104 C105 C106 C107 -1.4(3) . . . . ?
C104 C105 C109 C110 -1.3(4) . . . . ?
C104 C105 C109 C114 178.6(2) . . . . ?
C105 C106 C107 C108 -0.4(3) . . . . ?
C105 C109 C110 C111 -179.9(2) . . . . ?
C105 C109 C114 N4 0.1(2) . . . . ?
C105 C109 C114 C113 -179.9(2) . . . . ?
C106 N4 C114 C109 -0.3(2) . . . . ?
C106 N4 C114 C113 179.7(2) . . . . ?
C106 N4 C117 C115 -124.5(2) . . . . ?
C106 N4 C117 C118 55.2(3) . . . . ?
C106 C105 C109 C110 -179.8(2) . . . . ?
C106 C105 C109 C114 0.1(2) . . . . ?
C106 C107 C108 C103 2.1(4) . . . . ?
C108 C103 C104 C105 0.0(3) . . . . ?
C109 C105 C106 N4 -0.3(2) . . . . ?
C109 C105 C106 C107 177.3(2) . . . . ?
C109 C110 C111 C112 0.0(4) . . . . ?
C110 C109 C114 N4 179.99(19) . . . . ?
C110 C109 C114 C113 0.0(3) . . . . ?
C110 C111 C112 C113 -0.5(4) . . . . ?
C111 C112 C113 C114 0.6(4) . . . . ?
C112 C113 C114 N4 179.6(2) . . . . ?
C112 C113 C114 C109 -0.4(4) . . . . ?
C114 N4 C106 C105 0.3(2) . . . . ?
C114 N4 C106 C107 -176.9(2) . . . . ?
C114 N4 C117 C115 53.0(3) . . . . ?
C114 N4 C117 C118 -127.2(2) . . . . ?
C114 C109 C110 C111 0.2(3) . . . . ?
C115 C116 C120 C119 -0.1(4) . . . . ?
C115 C117 C118 C119 -0.8(4) . . . . ?
C116 C115 C117 N4 -179.2(2) . . . . ?
C116 C115 C117 C118 1.1(3) . . . . ?
C117 N4 C106 C105 178.23(19) . . . . ?
C117 N4 C106 C107 1.0(4) . . . . ?
C117 N4 C114 C109 -178.16(19) . . . . ?
C117 N4 C114 C113 1.9(4) . . . . ?
C117 C115 C116 C120 -0.6(4) . . . . ?
C117 C118 C119 C120 0.1(4) . . . . ?
C118 C119 C120 C116 0.3(4) . . . . ?
S5 C124 C125 C126 177.26(18) . . . . ?
O9 S5 C124 C123 120.86(15) . . . . ?
O9 S5 C124 C125 -57.3(2) . . . . ?
O9 S5 C132 C127 -121.48(15) . . . . ?
O9 S5 C132 C131 54.9(2) . . . . ?
O10 S5 C124 C123 -107.53(16) . . . . ?
O10 S5 C124 C125 74.3(2) . . . . ?
O10 S5 C132 C127 105.70(15) . . . . ?
O10 S5 C132 C131 -77.9(2) . . . . ?
N5 C136 C137 C138 177.8(2) . . . . ?
N5 C145 C146 C147 -178.5(2) . . . . ?
N5 C145 C150 C149 179.5(3) . . . . ?
C121 C122 C123 C124 1.4(3) . . . . ?
C121 C122 C123 C127 -172.9(2) . . . . ?
C122 C121 C126 C125 -0.2(4) . . . . ?
C122 C123 C124 S5 -178.81(16) . . . . ?
C122 C123 C124 C125 -0.6(3) . . . . ?
C122 C123 C127 C128 -1.7(4) . . . . ?
C122 C123 C127 C132 172.7(2) . . . . ?
C123 C124 C125 C126 -0.7(3) . . . . ?
C123 C127 C128 C129 172.2(2) . . . . ?
C123 C127 C132 S5 6.5(2) . . . . ?
C123 C127 C132 C131 -170.07(18) . . . . ?
C124 S5 C132 C127 -7.35(15) . . . . ?
C124 S5 C132 C131 169.06(18) . . . . ?
C124 C123 C127 C128 -176.3(2) . . . . ?
C124 C123 C127 C132 -1.9(3) . . . . ?
C124 C125 C126 C121 1.1(4) . . . . ?
C126 C121 C122 C123 -1.0(4) . . . . ?
C127 C123 C124 S5 -3.7(2) . . . . ?
C127 C123 C124 C125 174.5(2) . . . . ?
C127 C128 C129 C130 -1.7(4) . . . . ?
C128 C127 C132 S5 -178.53(16) . . . . ?
C128 C127 C132 C131 4.9(3) . . . . ?
C128 C129 C130 C131 2.5(4) . . . . ?
C129 C130 C131 C132 0.3(3) . . . . ?
C129 C130 C131 C133 -174.8(2) . . . . ?
C130 C131 C132 S5 -179.96(16) . . . . ?
C130 C131 C132 C127 -4.0(3) . . . . ?
C130 C131 C133 C134 -128.9(2) . . . . ?
C130 C131 C133 C138 51.7(3) . . . . ?
C131 C133 C134 C135 -179.18(19) . . . . ?
C131 C133 C138 C137 178.4(2) . . . . ?
C132 S5 C124 C123 6.33(16) . . . . ?
C132 S5 C124 C125 -171.8(2) . . . . ?
C132 C127 C128 C129 -1.9(3) . . . . ?
C132 C131 C133 C134 56.4(3) . . . . ?
C132 C131 C133 C138 -123.0(2) . . . . ?
C133 C131 C132 S5 -5.0(3) . . . . ?
C133 C131 C132 C127 170.96(19) . . . . ?
C133 C134 C135 C136 0.9(3) . . . . ?
C133 C134 C135 C139 -177.4(2) . . . . ?
C134 C133 C138 C137 -1.0(3) . . . . ?
C134 C135 C136 N5 -179.10(19) . . . . ?
C134 C135 C136 C137 -1.4(3) . . . . ?
C134 C135 C139 C140 -1.5(4) . . . . ?
C134 C135 C139 C144 178.7(2) . . . . ?
C135 C136 C137 C138 0.6(4) . . . . ?
C135 C139 C140 C141 -179.6(2) . . . . ?
C135 C139 C144 N5 -0.1(3) . . . . ?
C135 C139 C144 C143 179.8(2) . . . . ?
C136 N5 C144 C139 -0.2(3) . . . . ?
C136 N5 C144 C143 180.0(3) . . . . ?
C136 N5 C145 C146 -127.4(3) . . . . ?
C136 N5 C145 C150 53.0(4) . . . . ?
C136 C135 C139 C140 -179.9(3) . . . . ?
C136 C135 C139 C144 0.3(3) . . . . ?
C136 C137 C138 C133 0.5(4) . . . . ?
C138 C133 C134 C135 0.2(3) . . . . ?
C139 C135 C136 N5 -0.4(3) . . . . ?
C139 C135 C136 C137 177.3(2) . . . . ?
C139 C140 C141 C142 -0.2(4) . . . . ?
C140 C139 C144 N5 -179.9(2) . . . . ?
C140 C139 C144 C143 0.0(4) . . . . ?
C140 C141 C142 C143 0.0(5) . . . . ?
C141 C142 C143 C144 0.1(5) . . . . ?
C142 C143 C144 N5 179.8(3) . . . . ?
C142 C143 C144 C139 -0.1(4) . . . . ?
C144 N5 C136 C135 0.3(3) . . . . ?
C144 N5 C136 C137 -177.1(2) . . . . ?
C144 N5 C145 C146 49.8(4) . . . . ?
C144 N5 C145 C150 -129.9(3) . . . . ?
C144 C139 C140 C141 0.1(4) . . . . ?
C145 N5 C136 C135 177.9(2) . . . . ?
C145 N5 C136 C137 0.4(4) . . . . ?
C145 N5 C144 C139 -177.7(2) . . . . ?
C145 N5 C144 C143 2.4(5) . . . . ?
C145 C146 C147 C148 -1.2(4) . . . . ?
C146 C145 C150 C149 -0.1(4) . . . . ?
C146 C147 C148 C149 0.4(5) . . . . ?
C147 C148 C149 C150 0.6(5) . . . . ?
C148 C149 C150 C145 -0.7(5) . . . . ?
C150 C145 C146 C147 1.1(4) . . . . ?
S6 C154 C155 C156 179.49(17) . . . . ?
S6 C154 C155 C157 3.4(2) . . . . ?
O11 S6 C154 C153 -72.4(2) . . . . ?
O11 S6 C154 C155 109.30(17) . . . . ?
O11 S6 C162 C157 -107.97(15) . . . . ?
O11 S6 C162 C161 76.6(2) . . . . ?
O12 S6 C154 C153 59.2(2) . . . . ?
O12 S6 C154 C155 -119.13(17) . . . . ?
O12 S6 C162 C157 119.37(15) . . . . ?
O12 S6 C162 C161 -56.1(2) . . . . ?
N6 C166 C167 C168 179.93(18) . . . . ?
N6 C166 C167 C169 0.3(2) . . . . ?
N6 C175 C176 C177 -179.1(2) . . . . ?
N6 C175 C180 C179 178.6(2) . . . . ?
C151 C152 C153 C154 0.2(4) . . . . ?
C152 C151 C156 C155 0.1(5) . . . . ?
C152 C153 C154 S6 -179.0(2) . . . . ?
C152 C153 C154 C155 -0.9(4) . . . . ?
C153 C154 C155 C156 1.1(3) . . . . ?
C153 C154 C155 C157 -175.0(2) . . . . ?
C154 S6 C162 C157 4.48(15) . . . . ?
C154 S6 C162 C161 -170.97(18) . . . . ?
C154 C155 C156 C151 -0.7(4) . . . . ?
C154 C155 C157 C158 175.1(2) . . . . ?
C154 C155 C157 C162 0.0(3) . . . . ?
C155 C157 C158 C159 -173.6(2) . . . . ?
C155 C157 C162 S6 -3.3(2) . . . . ?
C155 C157 C162 C161 172.34(18) . . . . ?
C156 C151 C152 C153 0.2(5) . . . . ?
C156 C155 C157 C158 -0.6(4) . . . . ?
C156 C155 C157 C162 -175.7(2) . . . . ?
C157 C155 C156 C151 174.8(2) . . . . ?
C157 C158 C159 C160 0.8(4) . . . . ?
C158 C157 C162 S6 -178.84(17) . . . . ?
C158 C157 C162 C161 -3.2(3) . . . . ?
C158 C159 C160 C161 -0.9(4) . . . . ?
C159 C160 C161 C162 -1.0(3) . . . . ?
C159 C160 C161 C163 175.1(2) . . . . ?
C160 C161 C162 S6 177.93(16) . . . . ?
C160 C161 C162 C157 3.0(3) . . . . ?
C160 C161 C163 C164 -48.3(3) . . . . ?
C160 C161 C163 C168 131.9(2) . . . . ?
C161 C163 C164 C165 -178.13(19) . . . . ?
C161 C163 C168 C167 179.29(18) . . . . ?
C162 S6 C154 C153 173.8(2) . . . . ?
C162 S6 C154 C155 -4.50(17) . . . . ?
C162 C157 C158 C159 1.1(3) . . . . ?
C162 C161 C163 C164 127.4(2) . . . . ?
C162 C161 C163 C168 -52.4(3) . . . . ?
C163 C161 C162 S6 2.0(3) . . . . ?
C163 C161 C162 C157 -172.87(19) . . . . ?
C163 C164 C165 C166 -1.4(3) . . . . ?
C164 C163 C168 C167 -0.6(3) . . . . ?
C164 C165 C166 N6 -178.5(2) . . . . ?
C164 C165 C166 C167 -0.1(3) . . . . ?
C165 C166 C167 C168 1.2(3) . . . . ?
C165 C166 C167 C169 -178.43(19) . . . . ?
C166 N6 C174 C169 0.4(3) . . . . ?
C166 N6 C174 C173 -179.8(2) . . . . ?
C166 N6 C175 C176 -55.0(3) . . . . ?
C166 N6 C175 C180 125.9(3) . . . . ?
C166 C167 C168 C163 -0.8(3) . . . . ?
C166 C167 C169 C170 -179.6(2) . . . . ?
C166 C167 C169 C174 0.0(2) . . . . ?
C167 C169 C170 C171 179.3(2) . . . . ?
C167 C169 C174 N6 -0.2(2) . . . . ?
C167 C169 C174 C173 -180.0(2) . . . . ?
C168 C163 C164 C165 1.7(3) . . . . ?
C168 C167 C169 C170 0.8(4) . . . . ?
C168 C167 C169 C174 -179.6(2) . . . . ?
C169 C167 C168 C163 178.7(2) . . . . ?
C169 C170 C171 C172 0.4(4) . . . . ?
C170 C169 C174 N6 179.44(19) . . . . ?
C170 C169 C174 C173 -0.3(3) . . . . ?
C170 C171 C172 C173 0.1(4) . . . . ?
C171 C172 C173 C174 -0.6(4) . . . . ?
C172 C173 C174 N6 -179.0(2) . . . . ?
C172 C173 C174 C169 0.7(4) . . . . ?
C174 N6 C166 C165 178.1(2) . . . . ?
C174 N6 C166 C167 -0.4(2) . . . . ?
C174 N6 C175 C176 122.4(3) . . . . ?
C174 N6 C175 C180 -56.7(3) . . . . ?
C174 C169 C170 C171 -0.2(3) . . . . ?
C175 N6 C166 C165 -4.1(4) . . . . ?
C175 N6 C166 C167 177.3(2) . . . . ?
C175 N6 C174 C169 -177.3(2) . . . . ?
C175 N6 C174 C173 2.4(4) . . . . ?
C175 C176 C177 C178 0.4(4) . . . . ?
C176 C175 C180 C179 -0.4(4) . . . . ?
C176 C177 C178 C179 -0.3(4) . . . . ?
C177 C178 C179 C180 -0.2(4) . . . . ?
C178 C179 C180 C175 0.6(4) . . . . ?
C180 C175 C176 C177 -0.1(4) . . . . ?
S7 C181 C182 C183 -178.07(18) . . . . ?
S7 C181 C186 C185 179.42(17) . . . . ?
S7 C181 C186 C187 3.5(2) . . . . ?
S7 C188 C189 C190 178.66(16) . . . . ?
S7 C188 C189 C193 3.8(3) . . . . ?
O13 S7 C181 C182 57.9(2) . . . . ?
O13 S7 C181 C186 -120.15(16) . . . . ?
O13 S7 C188 C187 120.73(15) . . . . ?
O13 S7 C188 C189 -55.1(2) . . . . ?
O14 S7 C181 C182 -73.3(2) . . . . ?
O14 S7 C181 C186 108.60(16) . . . . ?
O14 S7 C188 C187 -106.87(15) . . . . ?
O14 S7 C188 C189 77.3(2) . . . . ?
N7 C196 C197 C198 -179.1(2) . . . . ?
N7 C201 C202 C203 -178.8(2) . . . . ?
N7 C205 C206 C207 -178.8(2) . . . . ?
N7 C205 C210 C209 178.3(2) . . . . ?
C181 S7 C188 C187 5.95(16) . . . . ?
C181 S7 C188 C189 -169.88(19) . . . . ?
C181 C182 C183 C184 -0.9(4) . . . . ?
C181 C186 C187 C188 1.0(3) . . . . ?
C181 C186 C187 C192 175.5(2) . . . . ?
C182 C181 C186 C185 1.3(3) . . . . ?
C182 C181 C186 C187 -174.6(2) . . . . ?
C182 C183 C184 C185 0.9(4) . . . . ?
C183 C184 C185 C186 0.1(4) . . . . ?
C184 C185 C186 C181 -1.2(4) . . . . ?
C184 C185 C186 C187 174.1(2) . . . . ?
C185 C186 C187 C188 -174.4(2) . . . . ?
C185 C186 C187 C192 0.0(4) . . . . ?
C186 C181 C182 C183 -0.2(3) . . . . ?
C186 C187 C188 S7 -5.0(2) . . . . ?
C186 C187 C188 C189 171.07(18) . . . . ?
C186 C187 C192 C191 -172.7(2) . . . . ?
C187 C188 C189 C190 3.3(3) . . . . ?
C187 C188 C189 C193 -171.50(19) . . . . ?
C188 S7 C181 C182 172.6(2) . . . . ?
C188 S7 C181 C186 -5.41(16) . . . . ?
C188 C187 C192 C191 1.4(3) . . . . ?
C188 C189 C190 C191 -0.6(3) . . . . ?
C188 C189 C193 C194 -50.9(3) . . . . ?
C188 C189 C193 C198 127.9(2) . . . . ?
C189 C190 C191 C192 -1.6(4) . . . . ?
C189 C193 C194 C195 177.63(18) . . . . ?
C189 C193 C198 C197 -176.8(2) . . . . ?
C190 C189 C193 C194 134.5(2) . . . . ?
C190 C189 C193 C198 -46.7(3) . . . . ?
C190 C191 C192 C187 1.2(4) . . . . ?
C192 C187 C188 S7 -179.90(17) . . . . ?
C192 C187 C188 C189 -3.8(3) . . . . ?
C193 C189 C190 C191 174.4(2) . . . . ?
C193 C194 C195 C196 0.0(3) . . . . ?
C193 C194 C195 C200 179.4(2) . . . . ?
C194 C193 C198 C197 2.0(4) . . . . ?
C194 C195 C196 N7 179.96(18) . . . . ?
C194 C195 C196 C197 0.4(3) . . . . ?
C194 C195 C200 C199 0.8(4) . . . . ?
C194 C195 C200 C201 -179.4(2) . . . . ?
C195 C196 C197 C198 0.3(4) . . . . ?
C195 C200 C201 N7 -0.5(2) . . . . ?
C195 C200 C201 C202 -179.81(19) . . . . ?
C196 N7 C201 C200 0.8(2) . . . . ?
C196 N7 C201 C202 -180.0(2) . . . . ?
C196 N7 C205 C206 -53.4(3) . . . . ?
C196 N7 C205 C210 127.4(2) . . . . ?
C196 C195 C200 C199 -179.8(2) . . . . ?
C196 C195 C200 C201 0.0(2) . . . . ?
C196 C197 C198 C193 -1.5(4) . . . . ?
C198 C193 C194 C195 -1.2(3) . . . . ?
C199 C200 C201 N7 179.36(18) . . . . ?
C199 C200 C201 C202 0.0(3) . . . . ?
C200 C195 C196 N7 0.4(2) . . . . ?
C200 C195 C196 C197 -179.1(2) . . . . ?
C200 C199 C204 C203 0.9(3) . . . . ?
C200 C201 C202 C203 0.4(3) . . . . ?
C201 N7 C196 C195 -0.7(2) . . . . ?
C201 N7 C196 C197 178.8(2) . . . . ?
C201 N7 C205 C206 124.1(3) . . . . ?
C201 N7 C205 C210 -55.1(3) . . . . ?
C201 C202 C203 C204 -0.1(4) . . . . ?
C202 C203 C204 C199 -0.5(4) . . . . ?
C204 C199 C200 C195 179.1(2) . . . . ?
C204 C199 C200 C201 -0.7(3) . . . . ?
C205 N7 C196 C195 177.1(2) . . . . ?
C205 N7 C196 C197 -3.4(4) . . . . ?
C205 N7 C201 C200 -177.1(2) . . . . ?
C205 N7 C201 C202 2.2(4) . . . . ?
C205 C206 C207 C208 0.0(4) . . . . ?
C206 C205 C210 C209 -0.9(4) . . . . ?
C206 C207 C208 C209 0.1(4) . . . . ?
C207 C208 C209 C210 -0.6(4) . . . . ?
C208 C209 C210 C205 1.0(4) . . . . ?
C210 C205 C206 C207 0.4(4) . . . . ?

_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 1.963
_oxdiff_exptl_absorpt_empirical_full_min 0.600
