# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tf-bt-2
_audit_block_doi                 10.5517/ccdc.csd.cc24f2b0
_database_code_depnum_ccdc_archive 'CCDC 1978771'
loop_
_audit_author_name
_audit_author_address
'Yu-Pei Xia'
;Nankai University
China
;
_audit_update_record             
;
2020-01-19 deposited with the CCDC.	2020-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-01-08
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H68.804 N4 S6, C79.765 H67.541 N4 S6, C80 H78.431 N4 S6'
_chemical_formula_sum            'C240 H215.35 N12 S18'
_chemical_formula_weight         3844.66
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6372(5)
_cell_length_b                   18.3785(6)
_cell_length_c                   25.7485(11)
_cell_angle_alpha                77.932(3)
_cell_angle_beta                 83.873(4)
_cell_angle_gamma                77.251(3)
_cell_volume                     5692.3(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7211
_cell_measurement_temperature    100.01(11)
_cell_measurement_theta_max      72.0930
_cell_measurement_theta_min      2.4650
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2027
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42077
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.996
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  53.00   1.00    3.73    --   40.98 -99.00 -90.00   49
  2  ω     30.00  97.00   1.00    3.73    --   40.98-125.00  30.00   67
  3  ω     49.00 109.00   1.00    4.50    --  106.95 -94.00  30.00   60
  4  ω     42.00 123.00   1.00    4.50    --  106.95 -45.00  60.00   81
  5  ω     81.00 178.00   1.00    4.50    --  106.95  30.00 120.00   97
  6  ω    152.00 178.00   1.00    4.50    --  106.95 125.00  30.00   26
  7  ω    149.00 174.00   1.00    4.50    --  106.95 125.00 -60.00   25
  8  ω    140.00 178.00   1.00    4.50    --  106.95  30.00 -30.00   38
  9  ω    105.00 155.00   1.00    4.50    --  106.95  61.00  30.00   50
 10  ω     98.00 177.00   1.00    4.50    --  106.95 125.00 -30.00   79
 11  ω     99.00 126.00   1.00    4.50    --  106.95 125.00  30.00   27
 12  ω     81.00 107.00   1.00    4.50    --  106.95  30.00 -30.00   26
 13  ω     42.00 123.00   1.00    4.50    --  106.95 -30.00 -60.00   81
 14  ω     94.00 121.00   1.00    4.50    --  106.95-125.00-120.00   27
 15  ω     49.00 110.00   1.00    4.50    --  106.95 -45.00-180.00   61
 16  ω     25.00  73.00   1.00    4.50    --  106.95 -94.00   0.00   48
 17  ω     43.00 111.00   1.00    4.50    --  106.95-125.00   0.00   68
 18  ω     33.00 107.00   1.00    4.50    --  106.95 -94.00  90.00   74
 19  ω    -87.00  -6.00   1.00    3.73    --  -40.98 125.00 120.00   81
 20  ω   -115.00 -39.00   1.00    3.73    --  -40.98 -38.00 -30.00   76
 21  ω   -121.00  -4.00   1.00    3.73    --  -40.98 -19.00  30.00  117
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0138930000
_diffrn_orient_matrix_UB_12      -0.0792869000
_diffrn_orient_matrix_UB_13      -0.0138789000
_diffrn_orient_matrix_UB_21      0.0267013000
_diffrn_orient_matrix_UB_22      -0.0371342000
_diffrn_orient_matrix_UB_23      0.0577711000
_diffrn_orient_matrix_UB_31      -0.1215705000
_diffrn_orient_matrix_UB_32      0.0011856000
_diffrn_orient_matrix_UB_33      0.0151144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13690
_reflns_number_total             22322
_reflns_odcompleteness_completeness 99.97
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         22322
_refine_ls_number_restraints     1116
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0842
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.151
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1436P)²+3.0494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C9-C10 = C10-C11 = C110-C112 = C109-C108 = C108-C110 = C112-C111 = C7-C9 =
 C12-C11 = C112-C110 = C111-C112 = C111-C113 = C110-C108 = C108-C109 = C33-C34A
 = C34A-C35 = C34-C112 = C32-C33 = C33-C34B = C33-C34A = C34A-C35 = C34B-C35 =
 C10A-C11A = C10-C11 = C12-C11A = C9-C7 = C7-C2 = C71-C72 = C72-C73
 1.54 with sigma of 0.005
 C10-C12 = C9-C11 = C110-C111 = C108-C112 = C109-C110 = C112-C113 = C34-C111 =
 C32-C34A = C10-C7 = C7-C10A
 2.5 with sigma of 0.005
 C113-C110
 3.2 with sigma of 0.005
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H33C)=Sof(H33D)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C34B)=Sof(H34C)=
 Sof(H34D)=1-FVAR(1)
 Sof(H33A)=Sof(H33B)=Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=FVAR(1)
 Sof(H10L)=Sof(H10M)=Sof(H11I)=Sof(H11J)=Sof(C34)=Sof(H34E)=Sof(H34F)=1-FVAR(2)
 Sof(H10J)=Sof(H10K)=Sof(C110)=Sof(H11G)=Sof(H11H)=FVAR(2)
 Sof(H9BC)=Sof(H9BD)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(3)
 Sof(H9AA)=Sof(H9AB)=Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(3)
 Sof(H12C)=Sof(H12D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=1-FVAR(4)
 Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(4)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(5)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(H12A)=Sof(H12B)=FVAR(5)
 Sof(H47C)=Sof(H47D)=Sof(C46B)=Sof(H46C)=Sof(H46D)=1-FVAR(6)
 Sof(C46A)=Sof(H46A)=Sof(H46B)=Sof(H47A)=Sof(H47B)=FVAR(6)
 Sof(H44C)=Sof(H44D)=Sof(C45B)=Sof(H45C)=Sof(H45D)=1-FVAR(7)
 Sof(H44A)=Sof(H44B)=Sof(C45A)=Sof(H45A)=Sof(H45B)=FVAR(7)
 Sof(H71A)=Sof(H71B)=Sof(C72)=FVAR(8)
5.a Secondary CH2 refined with riding coordinates:
 C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10E,
 H10F), C108(H10J,H10K), C108(H10L,H10M), C109(H10N,H10O), C110(H11E,H11F),
 C112(H11G,H11H), C112(H11I,H11J), C43(H43A,H43B), C44(H44A,H44B), C44(H44C,
 H44D), C45A(H45A,H45B), C46A(H46A,H46B), C47(H47A,H47B), C47(H47C,H47D),
 C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C7(H7A,H7B),
 C9(H9AA,H9AB), C9(H9BC,H9BD), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C12(H12C,H12D), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B),
  C33(H33C,H33D), C34A(H34A,H34B), C34B(H34C,H34D), C34(H34E,H34F), C10A(H10C,
 H10D), C11A(H11C,H11D), C46B(H46C,H46D), C45B(H45C,H45D)
5.b Aromatic/amide H refined with riding coordinates:
 C76(H76), C77(H77), C78(H78), C81(H81), C87(H87), C91(H91), C92(H92),
 C94(H94), C95(H95), C103(H103), C104(H104), C106(H106), C107(H107), C38(H38),
 C39(H39), C41(H41), C42(H42), C54(H54), C57(H57), C58(H58), C59(H59), C63(H63),
  C64(H64), C66(H66), C67(H67), C117(H117), C1(H1), C01C(H01C), C3(H3), C4(H4),
 C6(H6), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28), C29(H29), C114(H114),
  C120(H120)
5.c Idealised Me refined as rotating group:
 C101(H10G,H10H,H10I), C48(H48A,H48B,H48C), C8(H8A,H8B,H8C), C35(H35A,H35B,
 H35C), C35(H35D,H35E,H35F), C8A(H8AA,H8AB,H8AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.35701(2) 0.63670(2) 0.76536(2) 0.05271(4) Uani 1 1 d . . . . .
S2 S 0.43133(2) 0.42323(2) 0.86365(2) 0.07604(5) Uani 1 1 d . . . . .
S4 S 0.26961(2) 0.43361(2) 0.61110(2) 0.05288(4) Uani 1 1 d . . . . .
N4 N 0.30048(3) 0.46493(2) 0.66051(2) 0.04879(12) Uani 1 1 d . . . . .
N5 N 0.24761(3) 0.51042(2) 0.56658(2) 0.05025(13) Uani 1 1 d . . . . .
C74 C 0.31027(3) 0.59380(3) 0.67411(2) 0.04182(13) Uani 1 1 d . . . . .
C75 C 0.29343(3) 0.54028(3) 0.64335(2) 0.04218(13) Uani 1 1 d . . . . .
C76 C 0.29248(3) 0.66871(3) 0.64815(2) 0.04210(13) Uani 1 1 d . . . . .
H76 H 0.299041 0.705165 0.667140 0.051 Uiso 1 1 calc R U . . .
C77 C 0.26505(3) 0.69367(3) 0.59482(2) 0.04040(13) Uani 1 1 d . . . . .
H77 H 0.256882 0.745024 0.579697 0.048 Uiso 1 1 calc R U . . .
C78 C 0.25027(4) 0.64411(3) 0.56499(2) 0.04426(14) Uani 1 1 d . . . . .
H78 H 0.231631 0.660866 0.529878 0.053 Uiso 1 1 calc R U . . .
C79 C 0.26414(3) 0.56633(3) 0.58906(2) 0.04136(13) Uani 1 1 d . . . . .
C80 C 0.34211(4) 0.56922(3) 0.72925(2) 0.04824(14) Uani 1 1 d . . . . .
C81 C 0.36430(5) 0.49697(3) 0.75857(2) 0.05482(16) Uani 1 1 d . . . . .
H81 H 0.361091 0.453679 0.745969 0.066 Uiso 1 1 calc R U . . .
C82 C 0.39243(5) 0.49622(3) 0.80984(2) 0.06071(18) Uani 1 1 d . . . . .
C83 C 0.39417(5) 0.56675(3) 0.82027(2) 0.05733(17) Uani 1 1 d . . . . .
C84 C 0.42366(5) 0.56316(3) 0.87270(2) 0.05853(17) Uani 1 1 d . . . . .
C85 C 0.44530(5) 0.48966(3) 0.89989(2) 0.06574(19) Uani 1 1 d . . . . .
C86 C 0.47608(5) 0.48567(3) 0.95305(2) 0.06505(19) Uani 1 1 d . . . . .
C87 C 0.50488(5) 0.42384(3) 0.99455(2) 0.0670(2) Uani 1 1 d . . . . .
H87 H 0.507477 0.374310 0.990593 0.080 Uiso 1 1 calc R U . . .
C88 C 0.52922(5) 0.43925(3) 1.04149(2) 0.06139(18) Uani 1 1 d . . . . .
C89 C 0.55920(5) 0.38189(3) 1.09319(2) 0.06450(19) Uani 1 1 d . . . . .
C90 C 0.46267(5) 0.34483(3) 1.11873(2) 0.06884(19) Uani 1 1 d . . . . .
C91 C 0.47672(6) 0.28332(4) 1.15958(3) 0.0815(2) Uani 1 1 d . . . . .
H91 H 0.546227 0.262516 1.171053 0.098 Uiso 1 1 calc R U . . .
C92 C 0.39029(6) 0.25080(4) 1.18457(3) 0.0840(3) Uani 1 1 d . . . . .
H92 H 0.404357 0.208416 1.211722 0.101 Uiso 1 1 calc R U . . .
C93 C 0.28633(6) 0.27872(5) 1.17075(3) 0.0895(3) Uani 1 1 d . . . . .
C94 C 0.26844(7) 0.34098(5) 1.12986(3) 0.1015(3) Uani 1 1 d . . . . .
H94 H 0.198383 0.361222 1.118972 0.122 Uiso 1 1 calc R U . . .
C95 C 0.35496(6) 0.37396(5) 1.10461(3) 0.0894(3) Uani 1 1 d . . . . .
H95 H 0.340654 0.416531 1.077620 0.107 Uiso 1 1 calc R U . . .
C96 C 0.19316(7) 0.24068(6) 1.19620(4) 0.1112(3) Uani 1 1 d . . . . .
H96A H 0.125251 0.277562 1.191704 0.133 Uiso 1 1 calc R U . . .
H96B H 0.202163 0.224052 1.234067 0.133 Uiso 1 1 calc R U . . .
C97 C 0.18681(9) 0.17269(6) 1.17240(4) 0.1631(4) Uani 1 1 d . . . . .
H97A H 0.184361 0.188446 1.134089 0.196 Uiso 1 1 calc R U . . .
H97B H 0.252189 0.134011 1.179624 0.196 Uiso 1 1 calc R U . . .
C98 C 0.09134(9) 0.13945(7) 1.19349(5) 0.1661(5) Uani 1 1 d . . . . .
H98A H 0.025474 0.175031 1.181887 0.199 Uiso 1 1 calc R U . . .
H98B H 0.087908 0.129279 1.232082 0.199 Uiso 1 1 calc R U . . .
C99 C 0.10018(10) 0.06207(8) 1.17258(5) 0.1926(5) Uani 1 1 d . . . . .
H99A H 0.114321 0.070288 1.134243 0.231 Uiso 1 1 calc R U . . .
H99B H 0.158975 0.023341 1.188753 0.231 Uiso 1 1 calc R U . . .
C100 C -0.00832(11) 0.03715(8) 1.18814(6) 0.2235(6) Uani 1 1 d . . . . .
H10E H -0.066735 0.077283 1.173054 0.268 Uiso 1 1 calc R U . . .
H10F H -0.020910 0.028303 1.226560 0.268 Uiso 1 1 calc R U . . .
C101 C -0.00865(15) -0.03616(10) 1.16795(7) 0.2840(9) Uani 1 1 d . . . . .
H10G H 0.036951 -0.037426 1.135718 0.426 Uiso 1 1 calc R U . . .
H10H H -0.081513 -0.037062 1.161127 0.426 Uiso 1 1 calc R U . . .
H10I H 0.018416 -0.079600 1.194459 0.426 Uiso 1 1 calc R U . . .
C102 C 0.66050(6) 0.32555(4) 1.08343(3) 0.0809(2) Uani 1 1 d . . . . .
C103 C 0.64625(8) 0.25945(5) 1.06382(3) 0.1020(3) Uani 1 1 d . . . . .
H103 H 0.577607 0.251547 1.059842 0.122 Uiso 1 1 calc R U . . .
C104 C 0.74045(10) 0.20890(6) 1.05137(4) 0.1412(4) Uani 1 1 d . . . . .
H104 H 0.735510 0.165994 1.038740 0.169 Uiso 1 1 calc R U . . .
C105 C 0.85008(10) 0.22340(8) 1.05828(5) 0.1754(5) Uani 1 1 d . . . . .
C106 C 0.85197(10) 0.28202(8) 1.07644(6) 0.2391(5) Uani 1 1 d . . . . .
H106 H 0.919151 0.291675 1.081183 0.287 Uiso 1 1 calc R U . . .
C107 C 0.75902(8) 0.33254(7) 1.08960(4) 0.1613(4) Uani 1 1 d . . . . .
H107 H 0.767106 0.373606 1.103565 0.194 Uiso 1 1 calc R U . . .
C108 C 0.95252(7) 0.13735(3) 1.00052(2) 0.4054(9) Uani 1 1 d D . . . .
H10J H 0.880553 0.125883 1.003316 0.486 Uiso 0.799(2) 1 calc R U P A 1
H10K H 1.005722 0.090169 1.001673 0.486 Uiso 0.799(2) 1 calc R U P A 1
H10L H 0.898320 0.170472 0.977567 0.486 Uiso 0.201(2) 1 calc R U P A 2
H10M H 0.928864 0.089787 1.014104 0.486 Uiso 0.201(2) 1 calc R U P A 2
C109 C 0.96526(9) 0.17484(3) 1.04687(2) 0.3993(8) Uani 1 1 d D . . . .
H10N H 1.018581 0.206867 1.037038 0.479 Uiso 1 1 calc R U . . .
H10O H 0.988020 0.136653 1.077950 0.479 Uiso 1 1 calc R U . . .
C110 C 0.96940(5) 0.19244(3) 0.94777(2) 0.652(3) Uani 0.799(2) 1 d D . P A 1
H11E H 1.005696 0.231049 0.953685 0.782 Uiso 1 1 calc R U . . .
H11F H 0.899762 0.217438 0.933479 0.782 Uiso 1 1 calc R U . . .
C111 C 1.12032(3) 0.19285(3) 0.87655(2) 0.673(2) Uani 1 1 d D . . . .
C112 C 1.03944(4) 0.14611(2) 0.90837(2) 0.6476(18) Uani 1 1 d D . . . .
H11G H 1.078565 0.098273 0.927605 0.777 Uiso 0.799(2) 1 calc R U P A 1
H11H H 0.993420 0.135148 0.884377 0.777 Uiso 0.799(2) 1 calc R U P A 1
H11I H 1.041483 0.101674 0.893239 0.777 Uiso 0.201(2) 1 calc R U P A 2
H11J H 0.966197 0.176516 0.906911 0.777 Uiso 0.201(2) 1 calc R U P A 2
C113 C 1.06326(8) 0.24670(4) 0.82888(2) 1.266(6) Uani 1 1 d D . . . .
S3 S 1.10878(2) 0.54454(2) 0.82750(2) 0.07745(6) Uani 1 1 d . . . . .
S5 S 1.01087(2) 0.70665(2) 0.67869(2) 0.04189(3) Uani 1 1 d . . . . .
S6 S 0.98832(2) 0.76502(2) 0.51385(2) 0.03913(3) Uani 1 1 d . . . . .
N1 N 1.07081(4) 0.58908(3) 0.76972(2) 0.05913(15) Uani 1 1 d . . . . .
N2 N 1.10511(5) 0.45840(3) 0.82475(2) 0.07691(19) Uani 1 1 d . . . . .
C00I C 0.99866(3) 0.83583(2) 0.59050(2) 0.03817(12) Uani 1 1 d . . . . .
C36 C 1.00969(3) 0.90847(2) 0.60733(2) 0.03827(12) Uani 1 1 d . . . . .
C37 C 0.91243(4) 0.94098(2) 0.64223(2) 0.04332(13) Uani 1 1 d . . . . .
C38 C 0.92018(4) 1.00014(3) 0.66713(2) 0.05146(15) Uani 1 1 d . . . . .
H38 H 0.985426 1.016549 0.664586 0.062 Uiso 1 1 calc R U . . .
C39 C 0.82997(5) 1.03439(3) 0.69574(2) 0.06525(18) Uani 1 1 d . . . . .
H39 H 0.836126 1.073318 0.712498 0.078 Uiso 1 1 calc R U . . .
C40 C 0.73153(5) 1.01203(3) 0.69987(3) 0.06797(19) Uani 1 1 d . . . . .
C41 C 0.72578(5) 0.95296(3) 0.67510(3) 0.06132(18) Uani 1 1 d . . . . .
H41 H 0.660891 0.936013 0.677985 0.074 Uiso 1 1 calc R U . . .
C42 C 0.81442(4) 0.91878(3) 0.64623(2) 0.04966(15) Uani 1 1 d . . . . .
H42 H 0.807676 0.880208 0.629256 0.060 Uiso 1 1 calc R U . . .
C43 C 0.63515(6) 1.05225(4) 0.73025(3) 0.1008(3) Uani 1 1 d . . . . .
H43A H 0.660801 1.073013 0.757092 0.121 Uiso 1 1 calc R U . . .
H43B H 0.591669 1.015926 0.748271 0.121 Uiso 1 1 calc R U . . .
C44 C 0.56407(6) 1.11682(4) 0.69315(4) 0.1025(3) Uani 1 1 d . . . . .
H44A H 0.527508 1.096940 0.669621 0.123 Uiso 0.6378(9) 1 calc R U P B 1
H44B H 0.606992 1.151447 0.671963 0.123 Uiso 0.6378(9) 1 calc R U P B 1
H44C H 0.569711 1.097467 0.660470 0.123 Uiso 0.3622(9) 1 calc R U P B 2
H44D H 0.606114 1.156480 0.685411 0.123 Uiso 0.3622(9) 1 calc R U P B 2
C45A C 0.48075(7) 1.15690(5) 0.73300(4) 0.0602(3) Uani 0.6378(9) 1 d . . P B 1
H45A H 0.440082 1.121249 0.754762 0.072 Uiso 0.6378(9) 1 calc R U P B 1
H45B H 0.518271 1.176653 0.756208 0.072 Uiso 0.6378(9) 1 calc R U P B 1
C46A C 0.40672(8) 1.21972(6) 0.70044(4) 0.0817(4) Uani 0.6633(9) 1 d . . P B 1
H46A H 0.370613 1.200294 0.676470 0.098 Uiso 0.6633(9) 1 calc R U P B 1
H46B H 0.446781 1.256419 0.679583 0.098 Uiso 0.6633(9) 1 calc R U P B 1
C47 C 0.32139(8) 1.25741(5) 0.74130(4) 0.1473(4) Uani 1 1 d . . . . .
H47A H 0.272016 1.297925 0.720036 0.177 Uiso 0.6633(9) 1 calc R U P B 1
H47B H 0.279388 1.219398 0.757719 0.177 Uiso 0.6633(9) 1 calc R U P B 1
H47C H 0.314224 1.293023 0.707645 0.177 Uiso 0.3367(9) 1 calc R U P B 2
H47D H 0.259705 1.232664 0.749775 0.177 Uiso 0.3367(9) 1 calc R U P B 2
C48 C 0.34698(9) 1.28995(5) 0.78531(5) 0.1883(4) Uani 1 1 d . . . . .
H48A H 0.406624 1.315261 0.773834 0.282 Uiso 1 1 calc R U . . .
H48B H 0.366436 1.249929 0.815317 0.282 Uiso 1 1 calc R U . . .
H48C H 0.284450 1.325760 0.795307 0.282 Uiso 1 1 calc R U . . .
C49 C 0.99276(3) 0.84637(2) 0.53664(2) 0.03625(12) Uani 1 1 d . . . . .
C50 C 0.99474(3) 0.92446(2) 0.51139(2) 0.03649(12) Uani 1 1 d . . . . .
C51 C 0.99274(3) 1.03786(2) 0.44748(2) 0.03530(12) Uani 1 1 d . . . . .
C52 C 0.99963(3) 0.75895(2) 0.61529(2) 0.03858(12) Uani 1 1 d . . . . .
C53 C 0.99356(3) 0.71424(2) 0.57861(2) 0.04029(13) Uani 1 1 d . . . . .
C54 C 0.99635(3) 0.63749(2) 0.60198(2) 0.04172(13) Uani 1 1 d . . . . .
H54 H 0.991520 0.600563 0.583047 0.050 Uiso 1 1 calc R U . . .
C55 C 1.00699(3) 0.62330(2) 0.65586(2) 0.04229(13) Uani 1 1 d . . . . .
C56 C 1.01951(4) 0.54940(3) 0.69173(2) 0.04725(14) Uani 1 1 d . . . . .
C57 C 1.00245(4) 0.48676(3) 0.67510(2) 0.05585(17) Uani 1 1 d . . . . .
H57 H 0.977281 0.493568 0.641423 0.067 Uiso 1 1 calc R U . . .
C58 C 1.02095(5) 0.41270(3) 0.70623(3) 0.0689(2) Uani 1 1 d . . . . .
H58 H 1.008434 0.372760 0.692330 0.083 Uiso 1 1 calc R U . . .
C59 C 1.05636(5) 0.39852(3) 0.75566(3) 0.0673(2) Uani 1 1 d . . . . .
H59 H 1.070303 0.349325 0.775477 0.081 Uiso 1 1 calc R U . . .
C60 C 1.07172(5) 0.46052(3) 0.77654(3) 0.06399(19) Uani 1 1 d . . . . .
C61 C 1.05322(4) 0.53664(3) 0.74395(2) 0.05298(16) Uani 1 1 d . . . . .
C62 C 1.11828(3) 0.89455(2) 0.63299(2) 0.03982(12) Uani 1 1 d . . . . .
C63 C 1.12552(4) 0.86056(3) 0.68587(2) 0.04804(14) Uani 1 1 d . . . . .
H63 H 1.063918 0.847620 0.705475 0.058 Uiso 1 1 calc R U . . .
C64 C 1.22204(4) 0.84524(3) 0.71047(2) 0.05092(15) Uani 1 1 d . . . . .
H64 H 1.224556 0.822202 0.746217 0.061 Uiso 1 1 calc R U . . .
C65 C 1.31556(4) 0.86399(2) 0.68222(2) 0.04919(14) Uani 1 1 d . . . . .
C66 C 1.30986(4) 0.89531(2) 0.62830(2) 0.04703(14) Uani 1 1 d . . . . .
H66 H 1.372183 0.906273 0.608364 0.056 Uiso 1 1 calc R U . . .
C67 C 1.21311(3) 0.91042(2) 0.60384(2) 0.04123(13) Uani 1 1 d . . . . .
H67 H 1.211054 0.931307 0.567708 0.049 Uiso 1 1 calc R U . . .
C68 C 1.41895(4) 0.85403(3) 0.70985(2) 0.06019(17) Uani 1 1 d . . . . .
H68A H 1.421931 0.811733 0.739741 0.072 Uiso 1 1 calc R U . . .
H68B H 1.480893 0.841575 0.685291 0.072 Uiso 1 1 calc R U . . .
C69 C 1.42713(5) 0.92371(4) 0.72952(3) 0.1045(2) Uani 1 1 d . . . . .
H69A H 1.411472 0.967807 0.701192 0.125 Uiso 1 1 calc R U . . .
H69B H 1.500751 0.918900 0.739290 0.125 Uiso 1 1 calc R U . . .
C70 C 1.34537(7) 0.93571(7) 0.77914(5) 0.2048(4) Uani 1 1 d . . . . .
H70A H 1.277788 0.966634 0.765577 0.246 Uiso 1 1 calc R U . . .
H70B H 1.330326 0.886312 0.795865 0.246 Uiso 1 1 calc R U . . .
C71 C 1.37009(7) 0.96712(9) 0.81797(3) 0.2680(8) Uani 1 1 d D . . . .
H71A H 1.384651 1.016752 0.801537 0.322 Uiso 0.885(2) 1 calc R U P C 1
H71B H 1.437538 0.936345 0.831789 0.322 Uiso 0.885(2) 1 calc R U P C 1
C72 C 1.28849(6) 0.97757(3) 0.86552(2) 0.2856(10) Uani 0.885(2) 1 d D . P C 1
C73 C 1.31042(11) 1.03921(3) 0.89305(3) 0.4941(18) Uani 0.997(3) 1 d D . . C 1
C117 C 0.98674(3) 0.96185(2) 0.45898(2) 0.03688(12) Uani 1 1 d . . . . .
H117 H 0.977648 0.936779 0.432421 0.044 Uiso 1 1 calc R U . . .
S7 S 0.05166(2) 0.57712(2) 0.45424(2) 0.04530(3) Uani 1 1 d . . . . .
S8 S 0.48807(2) 0.67806(2) 0.45427(2) 0.03995(3) Uani 1 1 d . . . . .
S9 S 0.27987(2) 0.89044(2) 0.44361(2) 0.04544(3) Uani 1 1 d . . . . .
N6 N 0.12113(3) 0.49342(2) 0.44875(2) 0.04376(12) Uani 1 1 d . . . . .
N7 N 0.14659(3) 0.62520(2) 0.44613(2) 0.03791(11) Uani 1 1 d . . . . .
C1 C 0.72462(4) 0.74021(3) 0.61670(2) 0.05054(14) Uani 1 1 d . . . . .
H1 H 0.791846 0.734786 0.630257 0.061 Uiso 1 1 calc R U . . .
C01C C 0.43149(3) 0.53281(2) 0.42902(2) 0.04240(13) Uani 1 1 d . . . . .
H01C H 0.502112 0.541011 0.426024 0.051 Uiso 1 1 calc R U . . .
C01E C 0.45304(3) 1.07462(2) 0.50274(2) 0.04555(14) Uani 1 1 d . . . . .
C2 C 0.64696(4) 0.70742(3) 0.64665(2) 0.05340(15) Uani 1 1 d D . . . .
C3 C 0.54641(4) 0.71465(3) 0.62679(2) 0.05276(15) Uani 1 1 d . . . . .
H3 H 0.492726 0.692248 0.647322 0.063 Uiso 1 1 calc R U . . .
C4 C 0.52744(3) 0.75573(2) 0.57597(2) 0.04810(14) Uani 1 1 d . . . . .
H4 H 0.460615 0.760159 0.562293 0.058 Uiso 1 1 calc R U . . .
C5 C 0.60573(3) 0.79039(2) 0.54499(2) 0.04339(13) Uani 1 1 d . . . . .
C6 C 0.70535(3) 0.78107(2) 0.56693(2) 0.04893(14) Uani 1 1 d . . . . .
H6 H 0.759812 0.803323 0.547026 0.059 Uiso 1 1 calc R U . . .
C7 C 0.66708(5) 0.66259(2) 0.70209(2) 0.0778(2) Uani 1 1 d D . . . .
H7A H 0.604856 0.679511 0.725272 0.093 Uiso 1 1 calc R U . . .
H7B H 0.729360 0.676246 0.713711 0.093 Uiso 1 1 calc R U . . .
C8 C 0.7681(2) 0.35287(11) 0.86450(10) 0.2429(13) Uani 0.6923(12) 1 d . . P D 1
H8A H 0.696347 0.342117 0.871316 0.364 Uiso 0.6923(12) 1 calc R U P D 1
H8B H 0.807036 0.334647 0.896247 0.364 Uiso 0.6923(12) 1 calc R U P D 1
H8C H 0.805913 0.327989 0.836604 0.364 Uiso 0.6923(12) 1 calc R U P D 1
C9 C 0.68758(7) 0.57508(2) 0.71139(2) 0.1305(4) Uani 1 1 d D . . . .
H9AA H 0.744213 0.555409 0.686421 0.157 Uiso 0.5992(14) 1 calc R U P E 1
H9AB H 0.621835 0.557969 0.707838 0.157 Uiso 0.5992(14) 1 calc R U P E 1
H9BC H 0.646012 0.562404 0.686191 0.157 Uiso 0.4008(14) 1 calc R U P E 2
H9BD H 0.763672 0.557640 0.701253 0.157 Uiso 0.4008(14) 1 calc R U P E 2
C10 C 0.72397(9) 0.54943(2) 0.76972(2) 0.2116(8) Uani 0.5992(14) 1 d D . P D 1
H10A H 0.794938 0.560548 0.771421 0.254 Uiso 0.5992(14) 1 calc R U P E 1
H10B H 0.672691 0.576967 0.793195 0.254 Uiso 0.5992(14) 1 calc R U P E 1
C11 C 0.72885(11) 0.46396(2) 0.78750(2) 0.3080(17) Uani 0.5845(16) 1 d D . P D
1
H11A H 0.783221 0.435765 0.765603 0.370 Uiso 0.5845(16) 1 calc R U P D 1
H11B H 0.658961 0.452036 0.784531 0.370 Uiso 0.5845(16) 1 calc R U P D 1
C12 C 0.75944(8) 0.44309(3) 0.84666(2) 0.1398(5) Uani 1 1 d D . . . .
H12A H 0.703984 0.470069 0.868775 0.168 Uiso 0.6923(12) 1 calc R U P D 1
H12B H 0.828333 0.456351 0.849808 0.168 Uiso 0.6923(12) 1 calc R U P D 1
H12C H 0.775148 0.392469 0.838468 0.168 Uiso 0.4155(16) 1 calc R U P D 2
H12D H 0.686163 0.451766 0.863060 0.168 Uiso 0.4155(16) 1 calc R U P D 2
C012 C 0.44185(3) 0.95698(2) 0.48129(2) 0.04589(14) Uani 1 1 d . . . . .
C13 C 0.58264(3) 0.84181(2) 0.49007(2) 0.04709(14) Uani 1 1 d . . . . .
C14 C 0.47999(3) 0.83262(2) 0.46836(2) 0.04420(14) Uani 1 1 d . . . . .
C15 C 0.40236(3) 0.89797(2) 0.46441(2) 0.04340(14) Uani 1 1 d . . . . .
C16 C 0.44040(3) 0.77295(2) 0.45486(2) 0.04057(13) Uani 1 1 d . . . . .
C17 C 0.33291(3) 0.79560(2) 0.44115(2) 0.03972(13) Uani 1 1 d . . . . .
C18 C 0.36276(3) 0.66872(2) 0.43607(2) 0.03645(12) Uani 1 1 d . . . . .
C19 C 0.34712(3) 0.59274(2) 0.43356(2) 0.03617(12) Uani 1 1 d . . . . .
C20 C 0.41614(4) 0.45865(2) 0.42868(2) 0.04728(15) Uani 1 1 d . . . . .
H20 H 0.476929 0.420826 0.424269 0.057 Uiso 1 1 calc R U . . .
C21 C 0.31658(4) 0.44076(2) 0.43452(2) 0.04325(13) Uani 1 1 d . . . . .
H21 H 0.307955 0.391789 0.434540 0.052 Uiso 1 1 calc R U . . .
C22 C 0.22616(3) 0.50037(2) 0.44059(2) 0.03605(11) Uani 1 1 d . . . . .
C23 C 0.24013(3) 0.57624(2) 0.43946(2) 0.03317(11) Uani 1 1 d . . . . .
C24 C 0.67699(3) 0.83183(2) 0.44800(2) 0.04587(14) Uani 1 1 d . . . . .
C25 C 0.70651(4) 0.89379(3) 0.41223(3) 0.06212(19) Uani 1 1 d . . . . .
H25 H 0.672041 0.942628 0.416408 0.075 Uiso 1 1 calc R U . . .
C26 C 0.78446(5) 0.88533(3) 0.37112(3) 0.0689(2) Uani 1 1 d . . . . .
H26 H 0.801013 0.928288 0.348301 0.083 Uiso 1 1 calc R U . . .
C27 C 0.83886(5) 0.81375(3) 0.36311(3) 0.06504(19) Uani 1 1 d . . . . .
C28 C 0.81203(4) 0.75135(3) 0.39988(2) 0.05479(16) Uani 1 1 d . . . . .
H28 H 0.848744 0.702705 0.396326 0.066 Uiso 1 1 calc R U . . .
C29 C 0.73359(4) 0.75921(2) 0.44098(2) 0.04890(14) Uani 1 1 d . . . . .
H29 H 0.718016 0.716260 0.464176 0.059 Uiso 1 1 calc R U . . .
C30 C 0.91873(5) 0.80479(3) 0.31482(3) 0.0719(2) Uani 1 1 d . . . . .
H30A H 0.900007 0.768364 0.296856 0.086 Uiso 1 1 calc R U . . .
H30B H 0.910742 0.853159 0.290198 0.086 Uiso 1 1 calc R U . . .
C31 C 1.03353(5) 0.77930(4) 0.32816(3) 0.0769(2) Uani 1 1 d . . . . .
H31A H 1.042576 0.730767 0.352619 0.092 Uiso 1 1 calc R U . . .
H31B H 1.053531 0.815792 0.345619 0.092 Uiso 1 1 calc R U . . .
C32 C 1.11004(3) 0.77110(4) 0.27657(3) 0.1047(3) Uani 1 1 d D . . . .
H32A H 1.093309 0.732011 0.260537 0.126 Uiso 1 1 calc R U . . .
H32B H 1.096961 0.818631 0.251083 0.126 Uiso 1 1 calc R U . . .
C33 C 1.22954(4) 0.75034(2) 0.28928(2) 0.1812(5) Uani 1 1 d D . . . .
H33A H 1.258461 0.796297 0.283399 0.217 Uiso 0.4216(12) 1 calc R U P F 1
H33B H 1.235296 0.726562 0.326507 0.217 Uiso 0.4216(12) 1 calc R U P F 1
H33C H 1.273476 0.773234 0.259805 0.217 Uiso 0.5784(12) 1 calc R U P F 2
H33D H 1.238836 0.768918 0.320751 0.217 Uiso 0.5784(12) 1 calc R U P F 2
C34A C 1.29686(3) 0.69628(3) 0.25489(2) 0.1228(8) Uani 0.4216(12) 1 d D . P F 1
H34A H 1.327863 0.725147 0.223262 0.147 Uiso 0.4216(12) 1 calc R U P F 1
H34B H 1.250741 0.667324 0.243778 0.147 Uiso 0.4216(12) 1 calc R U P F 1
C35 C 1.38865(3) 0.64177(5) 0.28710(3) 0.1571(6) Uani 1 1 d D . . . .
H35A H 1.455142 0.636829 0.265090 0.236 Uiso 0.4216(12) 1 calc R U P F 1
H35B H 1.369876 0.592822 0.298719 0.236 Uiso 0.4216(12) 1 calc R U P F 1
H35C H 1.398019 0.661754 0.317514 0.236 Uiso 0.4216(12) 1 calc R U P F 1
H35D H 1.406109 0.656990 0.249739 0.236 Uiso 0.5784(12) 1 calc R U P F 2
H35E H 1.411947 0.587710 0.297409 0.236 Uiso 0.5784(12) 1 calc R U P F 2
H35F H 1.425026 0.666715 0.306878 0.236 Uiso 0.5784(12) 1 calc R U P F 2
C114 C 0.39275(3) 1.03256(2) 0.48346(2) 0.04612(14) Uani 1 1 d . . . . .
H114 H 0.322925 1.053595 0.472483 0.055 Uiso 1 1 calc R U . . .
C120 C 0.28924(3) 0.73636(2) 0.43037(2) 0.04033(13) Uani 1 1 d . . . . .
H120 H 0.218625 0.742562 0.420529 0.048 Uiso 1 1 calc R U . . .
C34B C 1.26456(4) 0.66413(3) 0.29878(5) 0.0989(5) Uani 0.5784(12) 1 d D . P F 2
H34C H 1.227134 0.643962 0.275771 0.119 Uiso 0.5784(12) 1 calc R U P F 2
H34D H 1.245412 0.642713 0.335405 0.119 Uiso 0.5784(12) 1 calc R U P F 2
C34 C 1.07133(11) 0.12153(8) 0.96652(2) 0.3090(15) Uani 0.201(2) 1 d D . P A 2
H34E H 1.119367 0.151863 0.974265 0.371 Uiso 0.201(2) 1 calc R U P A 2
H34F H 1.106447 0.068248 0.974241 0.371 Uiso 0.201(2) 1 calc R U P A 2
C10A C 0.66712(5) 0.53321(4) 0.75827(3) 0.1037(7) Uani 0.4008(14) 1 d D . P D 2
H10C H 0.638904 0.490824 0.752362 0.124 Uiso 0.4008(14) 1 calc R U P E 2
H10D H 0.610016 0.563688 0.777500 0.124 Uiso 0.4008(14) 1 calc R U P E 2
C11A C 0.76315(5) 0.50126(5) 0.79408(2) 0.1077(7) Uani 0.4155(16) 1 d D . P D 2
H11C H 0.783800 0.544821 0.802874 0.129 Uiso 0.4155(16) 1 calc R U P D 2
H11D H 0.823137 0.478755 0.771869 0.129 Uiso 0.4155(16) 1 calc R U P D 2
C8A C 0.8418(2) 0.4458(2) 0.88870(12) 0.1417(13) Uani 0.3077(12) 1 d . . P D 2
H8AA H 0.809221 0.434420 0.924083 0.213 Uiso 0.3077(12) 1 calc R U P D 2
H8AB H 0.858237 0.495560 0.882441 0.213 Uiso 0.3077(12) 1 calc R U P D 2
H8AC H 0.907629 0.408905 0.884887 0.213 Uiso 0.3077(12) 1 calc R U P D 2
C46B C 0.44613(13) 1.19494(9) 0.74636(6) 0.0559(4) Uani 0.3367(9) 1 d . . P B 2
H46C H 0.506041 1.220852 0.743997 0.067 Uiso 0.3367(9) 1 calc R U P B 2
H46D H 0.448681 1.156308 0.778530 0.067 Uiso 0.3367(9) 1 calc R U P B 2
C45B C 0.44223(13) 1.16274(9) 0.69603(6) 0.0670(4) Uani 0.3622(9) 1 d . . P B 2
H45C H 0.426505 1.202601 0.664962 0.080 Uiso 0.3622(9) 1 calc R U P B 2
H45D H 0.390276 1.129756 0.700812 0.080 Uiso 0.3622(9) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C80 1.7494(6) . ?
S1 C83 1.7284(5) . ?
S2 C82 1.7431(5) . ?
S2 C85 1.7316(7) . ?
S4 N4 1.6166(5) . ?
S4 N5 1.6131(4) . ?
N4 C75 1.3488(6) . ?
N5 C79 1.3431(7) . ?
C74 C75 1.4472(8) . ?
C74 C76 1.3795(6) . ?
C74 C80 1.4682(7) . ?
C75 C79 1.4396(7) . ?
C76 H76 0.9300 . ?
C76 C77 1.4087(7) . ?
C77 H77 0.9300 . ?
C77 C78 1.3612(8) . ?
C78 H78 0.9300 . ?
C78 C79 1.4142(6) . ?
C80 C81 1.3688(6) . ?
C81 H81 0.9300 . ?
C81 C82 1.4000(8) . ?
C82 C83 1.3827(9) . ?
C83 C84 1.4230(8) . ?
C84 C85 1.3682(7) . ?
C84 C89 1.5317(10) 2_667 ?
C85 C86 1.4455(9) . ?
C86 C87 1.3995(7) . ?
C86 C88 1.4024(9) 2_667 ?
C87 H87 0.9300 . ?
C87 C88 1.3770(9) . ?
C88 C89 1.5401(7) . ?
C89 C90 1.5468(10) . ?
C89 C102 1.4930(9) . ?
C90 C91 1.3674(9) . ?
C90 C95 1.4050(10) . ?
C91 H91 0.9300 . ?
C91 C92 1.3934(11) . ?
C92 H92 0.9300 . ?
C92 C93 1.3570(11) . ?
C93 C94 1.3790(11) . ?
C93 C96 1.5204(13) . ?
C94 H94 0.9300 . ?
C94 C95 1.4006(13) . ?
C95 H95 0.9300 . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.5226(17) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.4732(17) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99 1.601(2) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C99 C100 1.528(2) . ?
C100 H10E 0.9700 . ?
C100 H10F 0.9700 . ?
C100 C101 1.543(3) . ?
C101 H10G 0.9600 . ?
C101 H10H 0.9600 . ?
C101 H10I 0.9600 . ?
C102 C103 1.4614(13) . ?
C102 C107 1.3088(14) . ?
C103 H103 0.9300 . ?
C103 C104 1.3921(14) . ?
C104 H104 0.9300 . ?
C104 C105 1.502(2) . ?
C105 C106 1.267(2) . ?
C105 C109 1.5642(15) . ?
C106 H106 0.9300 . ?
C106 C107 1.3862(16) . ?
C107 H107 0.9300 . ?
C108 H10J 0.9700 . ?
C108 H10K 0.9700 . ?
C108 H10L 0.9700 . ?
C108 H10M 0.9700 . ?
C108 C109 1.5359(8) . ?
C108 C110 1.5407(5) . ?
C108 C34 1.6547(14) . ?
C109 H10N 0.9700 . ?
C109 H10O 0.9700 . ?
C110 H11E 0.9700 . ?
C110 H11F 0.9700 . ?
C110 C112 1.5410(6) . ?
C111 C112 1.5390(6) . ?
C111 C113 1.5401(7) . ?
C112 H11G 0.9700 . ?
C112 H11H 0.9700 . ?
C112 H11I 0.9700 . ?
C112 H11J 0.9700 . ?
C112 C34 1.5408(7) . ?
S3 N1 1.6073(5) . ?
S3 N2 1.6102(6) . ?
S5 C52 1.7153(5) . ?
S5 C55 1.7636(5) . ?
S6 C49 1.7302(5) . ?
S6 C53 1.7325(5) . ?
N1 C61 1.3462(8) . ?
N2 C60 1.3436(9) . ?
C00I C36 1.5253(7) . ?
C00I C49 1.3673(7) . ?
C00I C52 1.4215(6) . ?
C36 C37 1.5296(6) . ?
C36 C51 1.5426(6) 2_776 ?
C36 C62 1.5340(7) . ?
C37 C38 1.3982(8) . ?
C37 C42 1.3746(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.3916(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.3809(10) . ?
C40 C41 1.3874(10) . ?
C40 C43 1.5110(9) . ?
C41 H41 0.9300 . ?
C41 C42 1.3816(7) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.5382(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C44 H44D 0.9700 . ?
C44 C45A 1.5643(12) . ?
C44 C45B 1.5864(16) . ?
C45A H45A 0.9700 . ?
C45A H45B 0.9700 . ?
C45A C46A 1.4822(13) . ?
C46A H46A 0.9700 . ?
C46A H46B 0.9700 . ?
C46A C47 1.5755(15) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 C48 1.4810(18) . ?
C47 C46B 1.7327(17) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.4510(6) . ?
C50 C51 1.4201(7) 2_776 ?
C50 C117 1.3837(6) . ?
C51 C117 1.3834(6) . ?
C52 C53 1.3931(7) . ?
C53 C54 1.4072(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.3727(7) . ?
C55 C56 1.4609(6) . ?
C56 C57 1.3750(8) . ?
C56 C61 1.4108(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.4117(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.3490(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.4145(10) . ?
C60 C61 1.4569(7) . ?
C62 C63 1.3778(7) . ?
C62 C67 1.3983(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.3809(8) . ?
C64 H64 0.9300 . ?
C64 C65 1.3913(7) . ?
C65 C66 1.3904(7) . ?
C65 C68 1.5116(8) . ?
C66 H66 0.9300 . ?
C66 C67 1.3821(7) . ?
C67 H67 0.9300 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.4994(11) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.5760(13) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 C71 1.3484(19) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 C72 1.5299(10) . ?
C72 C73 1.5424(12) . ?
C117 H117 0.9300 . ?
S7 N6 1.6203(4) . ?
S7 N7 1.6128(4) . ?
S8 C16 1.7175(4) . ?
S8 C18 1.7517(5) . ?
S9 C15 1.7334(5) . ?
S9 C17 1.7358(4) . ?
N6 C22 1.3513(6) . ?
N7 C23 1.3373(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.3512(7) . ?
C1 C6 1.3599(7) . ?
C01C H01C 0.9300 . ?
C01C C19 1.3684(5) . ?
C01C C20 1.4203(7) . ?
C01E C012 1.3953(6) 2_676 ?
C01E C13 1.5465(6) 2_676 ?
C01E C114 1.3877(7) . ?
C2 C3 1.3892(7) . ?
C2 C7 1.5081(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.3834(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.3850(6) . ?
C5 C6 1.3962(7) . ?
C5 C13 1.5444(7) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C9 1.5426(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C12 1.608(2) . ?
C9 H9AA 0.9700 . ?
C9 H9AB 0.9700 . ?
C9 H9BC 0.9700 . ?
C9 H9BD 0.9700 . ?
C9 C10 1.5638(7) . ?
C9 C10A 1.3224(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5308(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5597(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C12 H12D 0.9700 . ?
C12 C11A 1.5432(8) . ?
C12 C8A 1.595(3) . ?
C012 C15 1.4479(7) . ?
C012 C114 1.4008(6) . ?
C13 C14 1.5215(7) . ?
C13 C24 1.5296(7) . ?
C14 C15 1.3658(5) . ?
C14 C16 1.4186(7) . ?
C16 C17 1.3909(6) . ?
C17 C120 1.4111(7) . ?
C18 C19 1.4682(6) . ?
C18 C120 1.3685(5) . ?
C19 C23 1.4356(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.3547(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.4183(5) . ?
C22 C23 1.4376(6) . ?
C24 C25 1.4000(7) . ?
C24 C29 1.4063(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.3760(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.3893(8) . ?
C27 C28 1.4055(8) . ?
C27 C30 1.5285(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.3784(7) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.4768(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.5707(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.5271(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C33 H33D 0.9700 . ?
C33 C34A 1.5261(7) . ?
C33 C34B 1.5224(7) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C34A C35 1.5434(7) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C35 C34B 1.5444(7) . ?
C114 H114 0.9300 . ?
C120 H120 0.9300 . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C34 H34E 0.9700 . ?
C34 H34F 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11A 1.5381(9) . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C46B H46C 0.9700 . ?
C46B H46D 0.9700 . ?
C46B C45B 1.542(2) . ?
C45B H45C 0.9700 . ?
C45B H45D 0.9700 . ?

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
C83 S1 C80 91.43(3) . . ?
C85 S2 C82 89.79(3) . . ?
N5 S4 N4 101.41(2) . . ?
C75 N4 S4 105.77(3) . . ?
C79 N5 S4 106.44(3) . . ?
C75 C74 C80 121.67(4) . . ?
C76 C74 C75 115.17(4) . . ?
C76 C74 C80 123.15(5) . . ?
N4 C75 C74 126.46(4) . . ?
N4 C75 C79 113.46(5) . . ?
C79 C75 C74 120.07(4) . . ?
C74 C76 H76 117.8 . . ?
C74 C76 C77 124.39(5) . . ?
C77 C76 H76 117.8 . . ?
C76 C77 H77 119.4 . . ?
C78 C77 C76 121.29(4) . . ?
C78 C77 H77 119.4 . . ?
C77 C78 H78 121.0 . . ?
C77 C78 C79 117.94(4) . . ?
C79 C78 H78 121.0 . . ?
N5 C79 C75 112.91(4) . . ?
N5 C79 C78 125.95(5) . . ?
C78 C79 C75 121.08(5) . . ?
C74 C80 S1 119.78(3) . . ?
C81 C80 S1 111.82(4) . . ?
C81 C80 C74 128.39(5) . . ?
C80 C81 H81 124.1 . . ?
C80 C81 C82 111.71(5) . . ?
C82 C81 H81 124.1 . . ?
C81 C82 S2 132.97(5) . . ?
C83 C82 S2 112.04(5) . . ?
C83 C82 C81 114.94(5) . . ?
C82 C83 S1 110.09(4) . . ?
C82 C83 C84 112.95(5) . . ?
C84 C83 S1 136.95(5) . . ?
C83 C84 C89 137.96(5) . 2_667 ?
C85 C84 C83 110.99(6) . . ?
C85 C84 C89 111.03(5) . 2_667 ?
C84 C85 S2 114.20(5) . . ?
C84 C85 C86 111.19(6) . . ?
C86 C85 S2 134.61(4) . . ?
C87 C86 C85 131.49(6) . . ?
C87 C86 C88 122.06(6) . 2_667 ?
C88 C86 C85 106.44(5) 2_667 . ?
C86 C87 H87 121.3 . . ?
C88 C87 C86 117.35(6) . . ?
C88 C87 H87 121.3 . . ?
C86 C88 C89 112.09(5) 2_667 . ?
C87 C88 C86 120.60(5) . 2_667 ?
C87 C88 C89 127.26(6) . . ?
C84 C89 C88 99.14(5) 2_667 . ?
C84 C89 C90 108.81(5) 2_667 . ?
C88 C89 C90 111.60(5) . . ?
C102 C89 C84 112.70(6) . 2_667 ?
C102 C89 C88 110.27(5) . . ?
C102 C89 C90 113.46(5) . . ?
C91 C90 C89 121.11(6) . . ?
C91 C90 C95 115.42(7) . . ?
C95 C90 C89 123.34(5) . . ?
C90 C91 H91 118.9 . . ?
C90 C91 C92 122.14(7) . . ?
C92 C91 H91 118.9 . . ?
C91 C92 H92 118.8 . . ?
C93 C92 C91 122.42(7) . . ?
C93 C92 H92 118.8 . . ?
C92 C93 C94 117.34(8) . . ?
C92 C93 C96 122.21(7) . . ?
C94 C93 C96 120.33(7) . . ?
C93 C94 H94 119.7 . . ?
C93 C94 C95 120.51(8) . . ?
C95 C94 H94 119.7 . . ?
C90 C95 H95 118.9 . . ?
C94 C95 C90 122.15(7) . . ?
C94 C95 H95 118.9 . . ?
C93 C96 H96A 109.1 . . ?
C93 C96 H96B 109.1 . . ?
C93 C96 C97 112.70(8) . . ?
H96A C96 H96B 107.8 . . ?
C97 C96 H96A 109.1 . . ?
C97 C96 H96B 109.1 . . ?
C96 C97 H97A 109.0 . . ?
C96 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 C96 113.14(9) . . ?
C98 C97 H97A 109.0 . . ?
C98 C97 H97B 109.0 . . ?
C97 C98 H98A 109.8 . . ?
C97 C98 H98B 109.8 . . ?
C97 C98 C99 109.53(9) . . ?
H98A C98 H98B 108.2 . . ?
C99 C98 H98A 109.8 . . ?
C99 C98 H98B 109.8 . . ?
C98 C99 H99A 110.3 . . ?
C98 C99 H99B 110.3 . . ?
H99A C99 H99B 108.6 . . ?
C100 C99 C98 107.06(10) . . ?
C100 C99 H99A 110.3 . . ?
C100 C99 H99B 110.3 . . ?
C99 C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
C99 C100 C101 110.75(12) . . ?
H10E C100 H10F 108.1 . . ?
C101 C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
C100 C101 H10G 109.5 . . ?
C100 C101 H10H 109.5 . . ?
C100 C101 H10I 109.5 . . ?
H10G C101 H10H 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
C103 C102 C89 116.14(7) . . ?
C107 C102 C89 124.97(9) . . ?
C107 C102 C103 118.86(8) . . ?
C102 C103 H103 121.6 . . ?
C104 C103 C102 116.74(10) . . ?
C104 C103 H103 121.6 . . ?
C103 C104 H104 119.9 . . ?
C103 C104 C105 120.24(11) . . ?
C105 C104 H104 119.9 . . ?
C104 C105 C109 128.83(12) . . ?
C106 C105 C104 117.20(11) . . ?
C106 C105 C109 113.96(12) . . ?
C105 C106 H106 118.3 . . ?
C105 C106 C107 123.36(14) . . ?
C107 C106 H106 118.3 . . ?
C102 C107 C106 123.55(13) . . ?
C102 C107 H107 118.2 . . ?
C106 C107 H107 118.2 . . ?
H10J C108 H10K 108.3 . . ?
H10L C108 H10M 108.4 . . ?
C109 C108 H10J 109.9 . . ?
C109 C108 H10K 109.9 . . ?
C109 C108 H10L 110.0 . . ?
C109 C108 H10M 110.0 . . ?
C109 C108 C110 108.73(5) . . ?
C109 C108 C34 108.53(8) . . ?
C110 C108 H10J 109.9 . . ?
C110 C108 H10K 109.9 . . ?
C34 C108 H10L 110.0 . . ?
C34 C108 H10M 110.0 . . ?
C105 C109 H10N 110.7 . . ?
C105 C109 H10O 110.7 . . ?
C108 C109 C105 105.12(9) . . ?
C108 C109 H10N 110.7 . . ?
C108 C109 H10O 110.7 . . ?
H10N C109 H10O 108.8 . . ?
C108 C110 H11E 110.1 . . ?
C108 C110 H11F 110.1 . . ?
C108 C110 C112 108.11(4) . . ?
H11E C110 H11F 108.4 . . ?
C112 C110 H11E 110.1 . . ?
C112 C110 H11F 110.1 . . ?
C112 C111 C113 108.31(5) . . ?
C110 C112 H11G 110.0 . . ?
C110 C112 H11H 110.0 . . ?
C111 C112 C110 108.58(4) . . ?
C111 C112 H11G 110.0 . . ?
C111 C112 H11H 110.0 . . ?
C111 C112 H11I 110.0 . . ?
C111 C112 H11J 110.0 . . ?
C111 C112 C34 108.55(7) . . ?
H11G C112 H11H 108.4 . . ?
H11I C112 H11J 108.4 . . ?
C34 C112 H11I 110.0 . . ?
C34 C112 H11J 110.0 . . ?
N1 S3 N2 101.54(3) . . ?
C52 S5 C55 90.87(2) . . ?
C49 S6 C53 89.66(2) . . ?
C61 N1 S3 106.72(4) . . ?
C60 N2 S3 106.45(4) . . ?
C49 C00I C36 111.45(4) . . ?
C49 C00I C52 111.35(4) . . ?
C52 C00I C36 137.06(4) . . ?
C00I C36 C37 113.59(4) . . ?
C00I C36 C51 99.66(4) . 2_776 ?
C00I C36 C62 109.14(3) . . ?
C37 C36 C51 107.80(3) . 2_776 ?
C37 C36 C62 112.98(4) . . ?
C62 C36 C51 112.97(4) . 2_776 ?
C38 C37 C36 118.88(4) . . ?
C42 C37 C36 122.26(5) . . ?
C42 C37 C38 118.60(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.79(5) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.65(6) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 117.61(5) . . ?
C39 C40 C43 119.69(6) . . ?
C41 C40 C43 122.70(6) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.39(6) . . ?
C42 C41 H41 119.3 . . ?
C37 C42 C41 120.94(5) . . ?
C37 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C40 C43 H43A 109.3 . . ?
C40 C43 H43B 109.3 . . ?
C40 C43 C44 111.56(6) . . ?
H43A C43 H43B 108.0 . . ?
C44 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C43 C44 H44A 111.2 . . ?
C43 C44 H44B 111.2 . . ?
C43 C44 H44C 103.3 . . ?
C43 C44 H44D 103.3 . . ?
C43 C44 C45A 102.83(7) . . ?
C43 C44 C45B 135.58(8) . . ?
H44A C44 H44B 109.1 . . ?
H44C C44 H44D 105.2 . . ?
C45A C44 H44A 111.2 . . ?
C45A C44 H44B 111.2 . . ?
C45B C44 H44C 103.3 . . ?
C45B C44 H44D 103.3 . . ?
C44 C45A H45A 110.4 . . ?
C44 C45A H45B 110.4 . . ?
H45A C45A H45B 108.6 . . ?
C46A C45A C44 106.67(8) . . ?
C46A C45A H45A 110.4 . . ?
C46A C45A H45B 110.4 . . ?
C45A C46A H46A 110.6 . . ?
C45A C46A H46B 110.6 . . ?
C45A C46A C47 105.73(8) . . ?
H46A C46A H46B 108.7 . . ?
C47 C46A H46A 110.6 . . ?
C47 C46A H46B 110.6 . . ?
C46A C47 H47A 105.9 . . ?
C46A C47 H47B 105.9 . . ?
H47A C47 H47B 106.2 . . ?
H47C C47 H47D 111.0 . . ?
C48 C47 C46A 125.85(9) . . ?
C48 C47 H47A 105.9 . . ?
C48 C47 H47B 105.9 . . ?
C48 C47 H47C 113.8 . . ?
C48 C47 H47D 113.8 . . ?
C48 C47 C46B 89.19(9) . . ?
C46B C47 H47C 113.8 . . ?
C46B C47 H47D 113.8 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C00I C49 S6 114.29(3) . . ?
C00I C49 C50 111.10(4) . . ?
C50 C49 S6 134.59(4) . . ?
C51 C50 C49 106.31(4) 2_776 . ?
C117 C50 C49 131.78(5) . . ?
C117 C50 C51 121.90(4) . 2_776 ?
C50 C51 C36 111.42(4) 2_776 2_776 ?
C117 C51 C36 128.09(4) . 2_776 ?
C117 C51 C50 120.47(4) . 2_776 ?
C00I C52 S5 136.08(4) . . ?
C53 C52 S5 111.88(3) . . ?
C53 C52 C00I 112.00(4) . . ?
C52 C53 S6 112.70(3) . . ?
C52 C53 C54 113.20(4) . . ?
C54 C53 S6 134.06(4) . . ?
C53 C54 H54 123.8 . . ?
C55 C54 C53 112.38(5) . . ?
C55 C54 H54 123.8 . . ?
C54 C55 S5 111.65(3) . . ?
C54 C55 C56 126.75(5) . . ?
C56 C55 S5 121.53(4) . . ?
C57 C56 C55 120.83(5) . . ?
C57 C56 C61 115.90(5) . . ?
C61 C56 C55 123.23(5) . . ?
C56 C57 H57 118.1 . . ?
C56 C57 C58 123.77(6) . . ?
C58 C57 H57 118.1 . . ?
C57 C58 H58 119.2 . . ?
C59 C58 C57 121.51(6) . . ?
C59 C58 H58 119.2 . . ?
C58 C59 H59 120.9 . . ?
C58 C59 C60 118.20(5) . . ?
C60 C59 H59 120.9 . . ?
N2 C60 C59 127.26(5) . . ?
N2 C60 C61 112.89(6) . . ?
C59 C60 C61 119.83(6) . . ?
N1 C61 C56 126.91(5) . . ?
N1 C61 C60 112.38(5) . . ?
C56 C61 C60 120.71(6) . . ?
C63 C62 C36 119.39(4) . . ?
C63 C62 C67 118.06(4) . . ?
C67 C62 C36 122.41(4) . . ?
C62 C63 H63 119.2 . . ?
C62 C63 C64 121.58(5) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.56(5) . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C68 120.98(5) . . ?
C66 C65 C64 118.08(5) . . ?
C66 C65 C68 120.88(4) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.09(4) . . ?
C67 C66 H66 119.5 . . ?
C62 C67 H67 119.7 . . ?
C66 C67 C62 120.51(4) . . ?
C66 C67 H67 119.7 . . ?
C65 C68 H68A 109.0 . . ?
C65 C68 H68B 109.0 . . ?
H68A C68 H68B 107.8 . . ?
C69 C68 C65 112.73(4) . . ?
C69 C68 H68A 109.0 . . ?
C69 C68 H68B 109.0 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.32(7) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C69 C70 H70A 107.0 . . ?
C69 C70 H70B 107.0 . . ?
H70A C70 H70B 106.8 . . ?
C71 C70 C69 121.11(9) . . ?
C71 C70 H70A 107.0 . . ?
C71 C70 H70B 107.1 . . ?
C70 C71 H71A 107.5 . . ?
C70 C71 H71B 107.5 . . ?
C70 C71 C72 119.42(10) . . ?
H71A C71 H71B 107.0 . . ?
C72 C71 H71A 107.5 . . ?
C72 C71 H71B 107.5 . . ?
C71 C72 C73 110.59(9) . . ?
C50 C117 C51 117.62(5) . . ?
C50 C117 H117 121.2 . . ?
C51 C117 H117 121.2 . . ?
N7 S7 N6 101.24(2) . . ?
C16 S8 C18 91.58(2) . . ?
C15 S9 C17 89.65(2) . . ?
C22 N6 S7 105.81(3) . . ?
C23 N7 S7 106.44(3) . . ?
C2 C1 H1 119.7 . . ?
C2 C1 C6 120.60(5) . . ?
C6 C1 H1 119.7 . . ?
C19 C01C H01C 118.5 . . ?
C19 C01C C20 123.00(4) . . ?
C20 C01C H01C 118.5 . . ?
C012 C01E C13 111.50(4) 2_676 2_676 ?
C114 C01E C012 121.30(4) . 2_676 ?
C114 C01E C13 127.19(4) . 2_676 ?
C1 C2 C3 120.33(4) . . ?
C1 C2 C7 121.05(5) . . ?
C3 C2 C7 118.62(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.90(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.49(4) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 117.12(4) . . ?
C4 C5 C13 122.09(4) . . ?
C6 C5 C13 120.66(4) . . ?
C1 C6 C5 121.56(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C2 C7 H7A 107.6 . . ?
C2 C7 H7B 107.6 . . ?
C2 C7 C9 118.79(4) . . ?
H7A C7 H7B 107.0 . . ?
C9 C7 H7A 107.6 . . ?
C9 C7 H7B 107.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C8 H8A 109.5 . . ?
C12 C8 H8B 109.5 . . ?
C12 C8 H8C 109.5 . . ?
C7 C9 H9AA 111.0 . . ?
C7 C9 H9AB 111.0 . . ?
C7 C9 H9BC 106.8 . . ?
C7 C9 H9BD 106.8 . . ?
C7 C9 C10 103.70(4) . . ?
H9AA C9 H9AB 109.0 . . ?
H9BC C9 H9BD 106.6 . . ?
C10 C9 H9AA 111.0 . . ?
C10 C9 H9AB 111.0 . . ?
C10A C9 C7 122.28(5) . . ?
C10A C9 H9BC 106.8 . . ?
C10A C9 H9BD 106.8 . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C11 C10 C9 109.13(5) . . ?
C11 C10 H10A 109.9 . . ?
C11 C10 H10B 109.8 . . ?
C10 C11 H11A 110.4 . . ?
C10 C11 H11B 110.4 . . ?
C10 C11 C12 106.46(5) . . ?
H11A C11 H11B 108.6 . . ?
C12 C11 H11A 110.4 . . ?
C12 C11 H11B 110.4 . . ?
C8 C12 H12A 110.5 . . ?
C8 C12 H12B 110.5 . . ?
C11 C12 C8 106.19(11) . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
H12C C12 H12D 107.5 . . ?
C11A C12 H12C 108.5 . . ?
C11A C12 H12D 108.6 . . ?
C11A C12 C8A 114.87(14) . . ?
C8A C12 H12C 108.5 . . ?
C8A C12 H12D 108.6 . . ?
C01E C012 C15 106.97(4) 2_676 . ?
C01E C012 C114 121.73(5) 2_676 . ?
C114 C012 C15 131.30(4) . . ?
C5 C13 C01E 108.89(4) . 2_676 ?
C14 C13 C01E 99.43(3) . 2_676 ?
C14 C13 C5 112.59(4) . . ?
C14 C13 C24 109.15(5) . . ?
C24 C13 C01E 111.75(4) . 2_676 ?
C24 C13 C5 114.11(3) . . ?
C15 C14 C13 111.31(4) . . ?
C15 C14 C16 111.45(4) . . ?
C16 C14 C13 137.03(3) . . ?
C012 C15 S9 135.03(3) . . ?
C14 C15 S9 114.13(4) . . ?
C14 C15 C012 110.77(4) . . ?
C14 C16 S8 136.66(3) . . ?
C17 C16 S8 110.94(4) . . ?
C17 C16 C14 112.29(3) . . ?
C16 C17 S9 112.46(4) . . ?
C16 C17 C120 113.65(4) . . ?
C120 C17 S9 133.83(3) . . ?
C19 C18 S8 118.78(3) . . ?
C120 C18 S8 111.59(4) . . ?
C120 C18 C19 129.39(4) . . ?
C01C C19 C18 123.14(4) . . ?
C01C C19 C23 116.01(4) . . ?
C23 C19 C18 120.72(3) . . ?
C01C C20 H20 118.7 . . ?
C21 C20 C01C 122.69(4) . . ?
C21 C20 H20 118.7 . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.72(4) . . ?
C22 C21 H21 121.6 . . ?
N6 C22 C21 125.65(4) . . ?
N6 C22 C23 113.09(3) . . ?
C21 C22 C23 121.25(4) . . ?
N7 C23 C19 126.27(4) . . ?
N7 C23 C22 113.41(4) . . ?
C19 C23 C22 120.28(3) . . ?
C25 C24 C13 122.02(4) . . ?
C25 C24 C29 116.55(5) . . ?
C29 C24 C13 121.28(4) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 C24 122.65(5) . . ?
C26 C25 H25 118.7 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C27 121.15(5) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 116.49(6) . . ?
C26 C27 C30 120.71(5) . . ?
C28 C27 C30 122.72(5) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.77(4) . . ?
C29 C28 H28 118.6 . . ?
C24 C29 H29 119.8 . . ?
C28 C29 C24 120.34(4) . . ?
C28 C29 H29 119.8 . . ?
C27 C30 H30A 108.8 . . ?
C27 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C31 C30 C27 113.82(6) . . ?
C31 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 C32 110.65(6) . . ?
H31A C31 H31B 108.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 C31 111.18(6) . . ?
C33 C32 H32A 109.4 . . ?
C33 C32 H32B 109.4 . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C32 C33 H33C 110.1 . . ?
C32 C33 H33D 110.1 . . ?
H33A C33 H33B 107.9 . . ?
H33C C33 H33D 108.4 . . ?
C34A C33 C32 111.69(5) . . ?
C34A C33 H33A 109.3 . . ?
C34A C33 H33B 109.3 . . ?
C34B C33 C32 107.90(5) . . ?
C34B C33 H33C 110.1 . . ?
C34B C33 H33D 110.1 . . ?
C33 C34A H34A 109.8 . . ?
C33 C34A H34B 109.8 . . ?
C33 C34A C35 109.45(5) . . ?
H34A C34A H34B 108.2 . . ?
C35 C34A H34A 109.8 . . ?
C35 C34A H34B 109.8 . . ?
C34A C35 H35A 109.5 . . ?
C34A C35 H35B 109.5 . . ?
C34A C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C34B C35 H35D 109.5 . . ?
C34B C35 H35E 109.5 . . ?
C34B C35 H35F 109.5 . . ?
C01E C114 C012 116.96(4) . . ?
C01E C114 H114 121.5 . . ?
C012 C114 H114 121.5 . . ?
C17 C120 H120 123.9 . . ?
C18 C120 C17 112.23(4) . . ?
C18 C120 H120 123.9 . . ?
C33 C34B C35 109.59(5) . . ?
C33 C34B H34C 109.8 . . ?
C33 C34B H34D 109.8 . . ?
C35 C34B H34C 109.8 . . ?
C35 C34B H34D 109.8 . . ?
H34C C34B H34D 108.2 . . ?
C108 C34 H34E 111.2 . . ?
C108 C34 H34F 111.2 . . ?
C112 C34 C108 102.60(7) . . ?
C112 C34 H34E 111.2 . . ?
C112 C34 H34F 111.2 . . ?
H34E C34 H34F 109.2 . . ?
C9 C10A H10C 108.1 . . ?
C9 C10A H10D 108.1 . . ?
C9 C10A C11A 116.67(7) . . ?
H10C C10A H10D 107.3 . . ?
C11A C10A H10C 108.1 . . ?
C11A C10A H10D 108.1 . . ?
C12 C11A H11C 106.3 . . ?
C12 C11A H11D 106.3 . . ?
C10A C11A C12 124.30(7) . . ?
C10A C11A H11C 106.2 . . ?
C10A C11A H11D 106.3 . . ?
H11C C11A H11D 106.4 . . ?
C12 C8A H8AA 109.5 . . ?
C12 C8A H8AB 109.5 . . ?
C12 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C47 C46B H46C 112.4 . . ?
C47 C46B H46D 112.4 . . ?
H46C C46B H46D 110.0 . . ?
C45B C46B C47 96.79(11) . . ?
C45B C46B H46C 112.4 . . ?
C45B C46B H46D 112.4 . . ?
C44 C45B H45C 112.1 . . ?
C44 C45B H45D 112.1 . . ?
C46B C45B C44 98.30(12) . . ?
C46B C45B H45C 112.1 . . ?
C46B C45B H45D 112.1 . . ?
H45C C45B H45D 109.7 . . ?

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 C80 C81 C82 0.36(6) . . . . ?
S1 C83 C84 C85 179.76(6) . . . . ?
S1 C83 C84 C89 -2.22(12) . . . 2_667 ?
S2 C82 C83 S1 179.09(3) . . . . ?
S2 C82 C83 C84 -1.92(7) . . . . ?
S2 C85 C86 C87 -0.75(12) . . . . ?
S2 C85 C86 C88 -179.60(6) . . . 2_667 ?
S4 N4 C75 C74 177.82(4) . . . . ?
S4 N4 C75 C79 -1.03(5) . . . . ?
S4 N5 C79 C75 -0.70(4) . . . . ?
S4 N5 C79 C78 -177.66(4) . . . . ?
N4 S4 N5 C79 0.09(3) . . . . ?
N4 C75 C79 N5 1.19(5) . . . . ?
N4 C75 C79 C78 178.31(4) . . . . ?
N5 S4 N4 C75 0.56(3) . . . . ?
C74 C75 C79 N5 -177.75(4) . . . . ?
C74 C75 C79 C78 -0.62(6) . . . . ?
C74 C76 C77 C78 2.30(7) . . . . ?
C74 C80 C81 C82 179.75(5) . . . . ?
C75 C74 C76 C77 -3.03(6) . . . . ?
C75 C74 C80 S1 -177.88(3) . . . . ?
C75 C74 C80 C81 2.77(8) . . . . ?
C76 C74 C75 N4 -176.63(4) . . . . ?
C76 C74 C75 C79 2.15(6) . . . . ?
C76 C74 C80 S1 1.00(6) . . . . ?
C76 C74 C80 C81 -178.34(5) . . . . ?
C76 C77 C78 C79 -0.49(6) . . . . ?
C77 C78 C79 N5 176.47(4) . . . . ?
C77 C78 C79 C75 -0.26(6) . . . . ?
C80 S1 C83 C82 -0.90(5) . . . . ?
C80 S1 C83 C84 -179.53(7) . . . . ?
C80 C74 C75 N4 2.34(7) . . . . ?
C80 C74 C75 C79 -178.88(4) . . . . ?
C80 C74 C76 C77 178.02(4) . . . . ?
C80 C81 C82 S2 -178.28(5) . . . . ?
C80 C81 C82 C83 -1.10(8) . . . . ?
C81 C82 C83 S1 1.31(7) . . . . ?
C81 C82 C83 C84 -179.70(5) . . . . ?
C82 S2 C85 C84 -1.02(5) . . . . ?
C82 S2 C85 C86 179.71(7) . . . . ?
C82 C83 C84 C85 1.16(8) . . . . ?
C82 C83 C84 C89 179.18(7) . . . 2_667 ?
C83 S1 C80 C74 -179.14(4) . . . . ?
C83 S1 C80 C81 0.31(4) . . . . ?
C83 C84 C85 S2 0.13(7) . . . . ?
C83 C84 C85 C86 179.58(5) . . . . ?
C84 C85 C86 C87 179.95(7) . . . . ?
C84 C85 C86 C88 1.11(8) . . . 2_667 ?
C84 C89 C90 C91 -82.87(7) 2_667 . . . ?
C84 C89 C90 C95 92.84(8) 2_667 . . . ?
C84 C89 C102 C103 164.35(5) 2_667 . . . ?
C84 C89 C102 C107 -17.80(10) 2_667 . . . ?
C85 S2 C82 C81 178.91(7) . . . . ?
C85 S2 C82 C83 1.66(5) . . . . ?
C85 C86 C87 C88 -179.29(7) . . . . ?
C86 C87 C88 C86 0.59(10) . . . 2_667 ?
C86 C87 C88 C89 177.80(6) . . . . ?
C86 C88 C89 C84 -3.18(7) 2_667 . . 2_667 ?
C86 C88 C89 C90 111.34(6) 2_667 . . . ?
C86 C88 C89 C102 -121.61(7) 2_667 . . . ?
C87 C88 C89 C84 179.42(6) . . . 2_667 ?
C87 C88 C89 C90 -66.06(8) . . . . ?
C87 C88 C89 C102 60.99(9) . . . . ?
C88 C86 C87 C88 -0.60(11) 2_667 . . . ?
C88 C89 C90 C91 168.75(6) . . . . ?
C88 C89 C90 C95 -15.55(9) . . . . ?
C88 C89 C102 C103 -85.89(7) . . . . ?
C88 C89 C102 C107 91.96(9) . . . . ?
C89 C84 C85 S2 -178.45(4) 2_667 . . . ?
C89 C84 C85 C86 1.00(8) 2_667 . . . ?
C89 C90 C91 C92 177.47(7) . . . . ?
C89 C90 C95 C94 -177.42(8) . . . . ?
C89 C102 C103 C104 176.10(7) . . . . ?
C89 C102 C107 C106 -175.03(9) . . . . ?
C90 C89 C102 C103 40.12(8) . . . . ?
C90 C89 C102 C107 -142.03(8) . . . . ?
C90 C91 C92 C93 -1.21(13) . . . . ?
C91 C90 C95 C94 -1.50(12) . . . . ?
C91 C92 C93 C94 0.86(13) . . . . ?
C91 C92 C93 C96 176.83(8) . . . . ?
C92 C93 C94 C95 -0.90(14) . . . . ?
C92 C93 C96 C97 -80.25(11) . . . . ?
C93 C94 C95 C90 1.28(14) . . . . ?
C93 C96 C97 C98 -175.04(8) . . . . ?
C94 C93 C96 C97 95.60(10) . . . . ?
C95 C90 C91 C92 1.44(11) . . . . ?
C96 C93 C94 C95 -176.94(9) . . . . ?
C96 C97 C98 C99 -172.17(8) . . . . ?
C97 C98 C99 C100 -171.14(10) . . . . ?
C98 C99 C100 C101 178.24(11) . . . . ?
C102 C89 C90 C91 43.45(9) . . . . ?
C102 C89 C90 C95 -140.85(7) . . . . ?
C102 C103 C104 C105 0.02(12) . . . . ?
C103 C102 C107 C106 2.77(15) . . . . ?
C103 C104 C105 C106 1.12(16) . . . . ?
C103 C104 C105 C109 -179.93(9) . . . . ?
C104 C105 C106 C107 -0.41(19) . . . . ?
C104 C105 C109 C108 30.95(12) . . . . ?
C105 C106 C107 C102 -1.6(2) . . . . ?
C106 C105 C109 C108 -150.07(10) . . . . ?
C107 C102 C103 C104 -1.89(11) . . . . ?
C108 C110 C112 C111 -140.59(5) . . . . ?
C109 C105 C106 C107 -179.52(10) . . . . ?
C109 C108 C110 C112 137.78(6) . . . . ?
C109 C108 C34 C112 -137.01(7) . . . . ?
C110 C108 C109 C105 86.38(8) . . . . ?
C111 C112 C34 C108 136.53(6) . . . . ?
C113 C111 C112 C110 -85.34(5) . . . . ?
C113 C111 C112 C34 -154.07(6) . . . . ?
S3 N1 C61 C56 -179.50(4) . . . . ?
S3 N1 C61 C60 1.20(5) . . . . ?
S3 N2 C60 C59 179.77(5) . . . . ?
S3 N2 C60 C61 1.24(6) . . . . ?
S5 C52 C53 S6 -177.28(2) . . . . ?
S5 C52 C53 C54 0.91(5) . . . . ?
S5 C55 C56 C57 171.56(4) . . . . ?
S5 C55 C56 C61 -10.93(6) . . . . ?
S6 C49 C50 C51 -175.39(3) . . . 2_776 ?
S6 C49 C50 C117 4.75(7) . . . . ?
S6 C53 C54 C55 176.27(4) . . . . ?
N1 S3 N2 C60 -0.49(5) . . . . ?
N2 S3 N1 C61 -0.44(4) . . . . ?
N2 C60 C61 N1 -1.67(7) . . . . ?
N2 C60 C61 C56 178.99(5) . . . . ?
C00I C36 C37 C38 169.90(4) . . . . ?
C00I C36 C37 C42 -15.98(6) . . . . ?
C00I C36 C62 C63 -82.91(5) . . . . ?
C00I C36 C62 C67 92.67(5) . . . . ?
C00I C49 C50 C51 2.57(5) . . . 2_776 ?
C00I C49 C50 C117 -177.30(4) . . . . ?
C00I C52 C53 S6 0.73(5) . . . . ?
C00I C52 C53 C54 178.92(4) . . . . ?
C36 C00I C49 S6 176.32(3) . . . . ?
C36 C00I C49 C50 -2.08(5) . . . . ?
C36 C00I C52 S5 1.85(8) . . . . ?
C36 C00I C52 C53 -175.49(4) . . . . ?
C36 C37 C38 C39 175.15(4) . . . . ?
C36 C37 C42 C41 -175.43(4) . . . . ?
C36 C51 C117 C50 177.59(4) 2_776 . . . ?
C36 C62 C63 C64 178.50(4) . . . . ?
C36 C62 C67 C66 -178.44(4) . . . . ?
C37 C36 C62 C63 44.49(5) . . . . ?
C37 C36 C62 C67 -139.93(4) . . . . ?
C37 C38 C39 C40 -0.71(8) . . . . ?
C38 C37 C42 C41 -1.30(7) . . . . ?
C38 C39 C40 C41 1.03(8) . . . . ?
C38 C39 C40 C43 -178.51(5) . . . . ?
C39 C40 C41 C42 -1.51(8) . . . . ?
C39 C40 C43 C44 94.09(8) . . . . ?
C40 C41 C42 C37 1.70(8) . . . . ?
C40 C43 C44 C45A -172.45(7) . . . . ?
C40 C43 C44 C45B 159.48(13) . . . . ?
C41 C40 C43 C44 -85.42(8) . . . . ?
C42 C37 C38 C39 0.82(7) . . . . ?
C43 C40 C41 C42 178.01(6) . . . . ?
C43 C44 C45A C46A -178.94(8) . . . . ?
C43 C44 C45B C46B 58.66(17) . . . . ?
C44 C45A C46A C47 178.17(8) . . . . ?
C45A C46A C47 C48 57.32(13) . . . . ?
C47 C46B C45B C44 169.94(9) . . . . ?
C48 C47 C46B C45B -171.61(11) . . . . ?
C49 S6 C53 C52 -0.64(3) . . . . ?
C49 S6 C53 C54 -178.33(5) . . . . ?
C49 C00I C36 C37 115.11(4) . . . . ?
C49 C00I C36 C51 0.73(4) . . . 2_776 ?
C49 C00I C36 C62 -117.83(4) . . . . ?
C49 C00I C52 S5 176.91(4) . . . . ?
C49 C00I C52 C53 -0.43(5) . . . . ?
C49 C50 C117 C51 -179.34(4) . . . . ?
C50 C51 C117 C50 -0.79(6) 2_776 . . . ?
C51 C36 C37 C38 -80.67(5) 2_776 . . . ?
C51 C36 C37 C42 93.45(5) 2_776 . . . ?
C51 C36 C62 C63 167.21(4) 2_776 . . . ?
C51 C36 C62 C67 -17.21(6) 2_776 . . . ?
C51 C50 C117 C51 0.81(6) 2_776 . . . ?
C52 S5 C55 C54 -0.63(3) . . . . ?
C52 S5 C55 C56 176.58(4) . . . . ?
C52 C00I C36 C37 -69.84(6) . . . . ?
C52 C00I C36 C51 175.78(5) . . . 2_776 ?
C52 C00I C36 C62 57.22(6) . . . . ?
C52 C00I C49 S6 -0.06(5) . . . . ?
C52 C00I C49 C50 -178.47(3) . . . . ?
C52 C53 C54 C55 -1.40(5) . . . . ?
C53 S6 C49 C00I 0.40(3) . . . . ?
C53 S6 C49 C50 178.31(4) . . . . ?
C53 C54 C55 S5 1.25(5) . . . . ?
C53 C54 C55 C56 -175.78(4) . . . . ?
C54 C55 C56 C57 -11.68(7) . . . . ?
C54 C55 C56 C61 165.83(5) . . . . ?
C55 S5 C52 C00I -177.51(5) . . . . ?
C55 S5 C52 C53 -0.17(3) . . . . ?
C55 C56 C57 C58 175.07(5) . . . . ?
C55 C56 C61 N1 5.17(8) . . . . ?
C55 C56 C61 C60 -175.58(5) . . . . ?
C56 C57 C58 C59 0.69(9) . . . . ?
C57 C56 C61 N1 -177.21(5) . . . . ?
C57 C56 C61 C60 2.04(7) . . . . ?
C57 C58 C59 C60 1.85(9) . . . . ?
C58 C59 C60 N2 179.26(6) . . . . ?
C58 C59 C60 C61 -2.30(9) . . . . ?
C59 C60 C61 N1 179.68(5) . . . . ?
C59 C60 C61 C56 0.33(8) . . . . ?
C61 C56 C57 C58 -2.61(8) . . . . ?
C62 C36 C37 C38 44.88(5) . . . . ?
C62 C36 C37 C42 -141.00(4) . . . . ?
C62 C63 C64 C65 0.06(8) . . . . ?
C63 C62 C67 C66 -2.80(7) . . . . ?
C63 C64 C65 C66 -2.77(8) . . . . ?
C63 C64 C65 C68 174.43(5) . . . . ?
C64 C65 C66 C67 2.68(7) . . . . ?
C64 C65 C68 C69 -90.69(6) . . . . ?
C65 C66 C67 C62 0.11(7) . . . . ?
C65 C68 C69 C70 72.16(7) . . . . ?
C66 C65 C68 C69 86.43(6) . . . . ?
C67 C62 C63 C64 2.73(7) . . . . ?
C68 C65 C66 C67 -174.52(5) . . . . ?
C68 C69 C70 C71 147.27(10) . . . . ?
C69 C70 C71 C72 -179.86(8) . . . . ?
C70 C71 C72 C73 -158.62(10) . . . . ?
S7 N6 C22 C21 178.73(4) . . . . ?
S7 N6 C22 C23 -0.12(5) . . . . ?
S7 N7 C23 C19 -176.61(4) . . . . ?
S7 N7 C23 C22 1.11(5) . . . . ?
S8 C16 C17 S9 177.80(3) . . . . ?
S8 C16 C17 C120 0.19(5) . . . . ?
S8 C18 C19 C01C -20.03(6) . . . . ?
S8 C18 C19 C23 155.68(3) . . . . ?
S8 C18 C120 C17 -0.64(5) . . . . ?
S9 C17 C120 C18 -176.64(4) . . . . ?
N6 S7 N7 C23 -1.08(4) . . . . ?
N6 C22 C23 N7 -0.68(6) . . . . ?
N6 C22 C23 C19 177.20(4) . . . . ?
N7 S7 N6 C22 0.70(4) . . . . ?
C1 C2 C3 C4 0.14(8) . . . . ?
C1 C2 C7 C9 -104.90(7) . . . . ?
C01C C19 C23 N7 177.85(4) . . . . ?
C01C C19 C23 C22 0.27(6) . . . . ?
C01C C20 C21 C22 0.62(8) . . . . ?
C01E C012 C15 S9 175.25(4) 2_676 . . . ?
C01E C012 C15 C14 -1.37(6) 2_676 . . . ?
C01E C012 C114 C01E -0.60(8) 2_676 . . . ?
C01E C13 C14 C15 -0.19(5) 2_676 . . . ?
C01E C13 C14 C16 -174.29(6) 2_676 . . . ?
C01E C13 C24 C25 -14.76(7) 2_676 . . . ?
C01E C13 C24 C29 169.79(5) 2_676 . . . ?
C2 C1 C6 C5 -0.23(8) . . . . ?
C2 C3 C4 C5 -0.87(8) . . . . ?
C2 C7 C9 C10 170.70(6) . . . . ?
C2 C7 C9 C10A -154.89(7) . . . . ?
C3 C2 C7 C9 75.25(7) . . . . ?
C3 C4 C5 C6 1.03(7) . . . . ?
C3 C4 C5 C13 -174.90(5) . . . . ?
C4 C5 C6 C1 -0.48(7) . . . . ?
C4 C5 C13 C01E 93.84(5) . . . 2_676 ?
C4 C5 C13 C14 -15.42(6) . . . . ?
C4 C5 C13 C24 -140.55(5) . . . . ?
C5 C13 C14 C15 114.93(4) . . . . ?
C5 C13 C14 C16 -59.17(8) . . . . ?
C5 C13 C24 C25 -138.84(5) . . . . ?
C5 C13 C24 C29 45.71(7) . . . . ?
C6 C1 C2 C3 0.41(8) . . . . ?
C6 C1 C2 C7 -179.44(4) . . . . ?
C6 C5 C13 C01E -81.94(5) . . . 2_676 ?
C6 C5 C13 C14 168.79(4) . . . . ?
C6 C5 C13 C24 43.66(6) . . . . ?
C7 C2 C3 C4 179.98(4) . . . . ?
C7 C9 C10 C11 170.64(8) . . . . ?
C7 C9 C10A C11A -95.23(9) . . . . ?
C9 C10 C11 C12 -177.06(8) . . . . ?
C9 C10A C11A C12 -171.69(6) . . . . ?
C10 C11 C12 C8 -178.29(12) . . . . ?
C012 C01E C114 C012 0.60(8) 2_676 . . . ?
C13 C01E C114 C012 -179.05(5) 2_676 . . . ?
C13 C5 C6 C1 175.51(5) . . . . ?
C13 C14 C15 S9 -176.42(3) . . . . ?
C13 C14 C15 C012 0.96(6) . . . . ?
C13 C14 C16 S8 -1.76(10) . . . . ?
C13 C14 C16 C17 173.96(6) . . . . ?
C13 C24 C25 C26 -173.87(6) . . . . ?
C13 C24 C29 C28 174.36(5) . . . . ?
C14 C13 C24 C25 94.22(6) . . . . ?
C14 C13 C24 C29 -81.23(6) . . . . ?
C14 C16 C17 S9 0.94(5) . . . . ?
C14 C16 C17 C120 -176.67(4) . . . . ?
C15 S9 C17 C16 -1.13(4) . . . . ?
C15 S9 C17 C120 175.84(5) . . . . ?
C15 C012 C114 C01E 179.01(5) . . . . ?
C15 C14 C16 S8 -175.85(4) . . . . ?
C15 C14 C16 C17 -0.14(6) . . . . ?
C16 S8 C18 C19 -174.31(4) . . . . ?
C16 S8 C18 C120 0.63(4) . . . . ?
C16 C14 C15 S9 -0.74(6) . . . . ?
C16 C14 C15 C012 176.64(4) . . . . ?
C16 C17 C120 C18 0.30(6) . . . . ?
C17 S9 C15 C012 -175.46(6) . . . . ?
C17 S9 C15 C14 1.07(4) . . . . ?
C18 S8 C16 C14 175.30(6) . . . . ?
C18 S8 C16 C17 -0.46(4) . . . . ?
C18 C19 C23 N7 1.85(7) . . . . ?
C18 C19 C23 C22 -175.73(4) . . . . ?
C19 C01C C20 C21 -2.14(8) . . . . ?
C19 C18 C120 C17 173.62(5) . . . . ?
C20 C01C C19 C18 177.47(5) . . . . ?
C20 C01C C19 C23 1.58(7) . . . . ?
C20 C21 C22 N6 -177.53(5) . . . . ?
C20 C21 C22 C23 1.23(7) . . . . ?
C21 C22 C23 N7 -179.58(4) . . . . ?
C21 C22 C23 C19 -1.71(7) . . . . ?
C24 C13 C14 C15 -117.28(4) . . . . ?
C24 C13 C14 C16 68.63(7) . . . . ?
C24 C25 C26 C27 -0.26(11) . . . . ?
C25 C24 C29 C28 -1.33(8) . . . . ?
C25 C26 C27 C28 -1.66(10) . . . . ?
C25 C26 C27 C30 175.13(7) . . . . ?
C26 C27 C28 C29 2.11(10) . . . . ?
C26 C27 C30 C31 109.79(7) . . . . ?
C27 C28 C29 C24 -0.61(9) . . . . ?
C27 C30 C31 C32 179.69(5) . . . . ?
C28 C27 C30 C31 -73.63(9) . . . . ?
C29 C24 C25 C26 1.78(9) . . . . ?
C30 C27 C28 C29 -174.61(6) . . . . ?
C30 C31 C32 C33 175.90(5) . . . . ?
C31 C32 C33 C34A 143.99(5) . . . . ?
C31 C32 C33 C34B 93.19(8) . . . . ?
C32 C33 C34A C35 -146.55(5) . . . . ?
C32 C33 C34B C35 155.03(7) . . . . ?
C114 C012 C15 S9 -4.40(9) . . . . ?
C114 C012 C15 C14 178.98(5) . . . . ?
C120 C18 C19 C01C 166.06(5) . . . . ?
C120 C18 C19 C23 -18.23(7) . . . . ?
C34 C108 C109 C105 152.25(7) . . . . ?
C8A C12 C11A C10A -153.75(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.674 -0.056 0.000 920.7 206.2 ?
2 0.123 0.728 0.797 13.8 0.0 ?
3 0.877 0.272 0.203 13.8 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.468
_oxdiff_exptl_absorpt_empirical_full_min 0.788
