# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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. 
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data_1-sc4h_collect
_database_code_depnum_ccdc_archive 'CCDC 2253871'
loop_
_audit_author_name
_audit_author_address
'Shuqin Qin'
;Jinan University
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C28 H20 O16 S4, 16(O), 0.5(C H4 O), C2 H6 O, C60 H50 N6'
_chemical_formula_sum            'C90.50 H78 N6 O33.50 S4'
_chemical_formula_weight         1913.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.1619(2)
_cell_length_b                   18.4892(2)
_cell_length_c                   54.2241(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18208.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11530
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.1140
_cell_measurement_theta_min      3.3070
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0705
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            63819
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.580
_diffrn_reflns_theta_min         2.929
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_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  29.00   0.25    1.50    --    0.00 -82.00  60.00  192
  2  ω    -32.00   8.00   0.25    1.50    --    0.00 -82.00   0.00  160
  3  ω     -9.00  28.00   0.25    1.50    --    0.00 -82.00-150.00  148
  4  ω     79.00 105.00   0.25   15.00    --   95.80  77.00-120.00  104
  5  ω     72.00 182.00   0.25   15.00    --   95.80  61.00 -30.00  440
  6  ω    126.00 182.00   0.25   15.00    --   95.80  77.00-120.00  224
  7  ω    110.00 135.00   0.25   15.00    --   95.80  82.00-150.00  100
  8  ω    114.00 169.00   0.25   15.00    --   95.80  82.00 -90.00  220
  9  ω     11.00 102.00   0.25   15.00    --   95.80 -61.00-120.00  364
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB 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      -0.0667644000
_diffrn_orient_matrix_UB_12      -0.0338460000
_diffrn_orient_matrix_UB_13      -0.0131696000
_diffrn_orient_matrix_UB_21      -0.0475594000
_diffrn_orient_matrix_UB_22      0.0653511000
_diffrn_orient_matrix_UB_23      0.0075217000
_diffrn_orient_matrix_UB_31      0.0216990000
_diffrn_orient_matrix_UB_32      0.0390938000
_diffrn_orient_matrix_UB_33      -0.0240308000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode 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                11187
_reflns_number_total             18134
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1277
_refine_ls_number_reflns         18134
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1597P)²+9.3288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid bond restraints
 S1A, O3A, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
S1A \\sim O3A \\sim C83 \\sim C84: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 2A
Uanis(O13) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
4. Rigid body (RIGU) restrains
 C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S1A, O3A, C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S1, O1, O2, O3, C84
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O17, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O31, H31A, H31B, C90, H90A, H90B, H90C, C92, H92A, H92B, C93, H93A, H93B, C94,
  H94A, H94B, H94C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 O13, S1A, O14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
5. Others
 Sof(S1A)=Sof(O3A)=Sof(O13)=Sof(O14)=Sof(H31B)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(H90C)=Sof(C93)=Sof(H93A)=Sof(H93B)=1-FVAR(1)
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(H31A)=Sof(C92)=Sof(H92A)=Sof(H92B)=
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=FVAR(1)
 Fixed Sof: O17(0.5) H17(0.5) C5(0.5) H5C(0.5) H5D(0.5) H5E(0.5)
6.a Rotating group:
 N5(H5A,H5B), N6(H6A,H6B)
6.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C74(H74A,H74B), C81(H81A,H81B), C89(H89A,H89B), C92(H92A,
 H92B), C93(H93A,H93B), C17(H17A,H17B), C30(H30A,H30B), C47(H47A,H47B),
 C60(H60A,H60B)
6.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C65(H65), C69(H69), C71(H71), C76(H76), C78(H78), C83(H83),
 C85(H85), C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C13(H13),
 C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C49(H49),
  C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58), C59(H59)
6.d Tetrahedral OH refined with riding coordinates:
 O28(H28A), O34(H34A), O39(H39A), O43(H43A), O17(H17), O31(H31A)
6.e Idealised Me refined as rotating group:
 C5(H5C,H5D,H5E), C90(H90A,H90B,H90C), C94(H94A,H94B,H94C)
6.f Idealised tetrahedral OH refined as rotating group:
 O31(H31B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.24282(13) 0.51778(14) 0.69294(5) 0.0426(7) Uani 0.578(5) 1 d . . P A 1
S1A S 0.2439(2) 0.4923(2) 0.70548(11) 0.0587(9) Uani 0.422(5) 1 d . U P A 2
S2 S 0.17016(6) 0.58097(6) 0.56701(2) 0.0412(3) Uani 1 1 d . . . . .
S3 S 0.56438(7) 0.54807(6) 0.56272(2) 0.0424(3) Uani 1 1 d . . . . .
S4 S 0.61730(7) 0.43347(6) 0.68789(2) 0.0441(3) Uani 1 1 d . . . . .
O1 O 0.3053(4) 0.5498(4) 0.69264(19) 0.067(2) Uani 0.578(5) 1 d . . P A 1
O2 O 0.2481(6) 0.5717(5) 0.67464(18) 0.093(3) Uani 0.578(5) 1 d . . P A 1
O3 O 0.1688(4) 0.5152(3) 0.70436(12) 0.0543(16) Uani 0.578(5) 1 d . . P A 1
O3A O 0.1838(6) 0.5552(5) 0.6821(2) 0.0658(19) Uani 0.422(5) 1 d . U P A 2
O4 O 0.1205(2) 0.60185(19) 0.58646(7) 0.0591(10) Uani 1 1 d . . . . .
O5 O 0.2353(2) 0.62658(17) 0.56560(7) 0.0514(9) Uani 1 1 d . . . . .
O6 O 0.1324(2) 0.57458(19) 0.54362(8) 0.0602(10) Uani 1 1 d . . . . .
O7 O 0.5074(2) 0.60217(17) 0.56366(7) 0.0552(9) Uani 1 1 d . . . . .
O8 O 0.6214(3) 0.5590(2) 0.58044(10) 0.0857(16) Uani 1 1 d . . . . .
O9 O 0.5931(2) 0.54318(19) 0.53760(8) 0.0665(12) Uani 1 1 d . . . . .
O10 O 0.6890(2) 0.4369(2) 0.67590(8) 0.0641(10) Uani 1 1 d . . . . .
O11 O 0.5790(2) 0.50273(17) 0.68679(7) 0.0545(9) Uani 1 1 d . . . . .
O12 O 0.6202(2) 0.4054(2) 0.71265(7) 0.0575(9) Uani 1 1 d . . . . .
O13 O 0.2631(7) 0.4684(6) 0.7286(2) 0.082(3) Uani 0.422(5) 1 d . U P A 2
O14 O 0.2985(7) 0.5227(7) 0.7100(3) 0.088(3) Uani 0.422(5) 1 d . . P A 2
O28 O 0.42388(18) 0.26500(16) 0.58083(6) 0.0431(7) Uani 1 1 d . . . . .
H28A H 0.436803 0.247476 0.594452 0.065 Uiso 1 1 calc R U . . .
O34 O 0.43631(18) 0.23263(17) 0.62906(6) 0.0447(8) Uani 1 1 d . . . . .
H34A H 0.437356 0.191062 0.635296 0.067 Uiso 1 1 calc R U . . .
O39 O 0.28258(18) 0.24185(15) 0.63946(6) 0.0404(7) Uani 1 1 d . . . . .
H39A H 0.281439 0.206606 0.649234 0.061 Uiso 1 1 calc R U . . .
O43 O 0.28206(17) 0.29019(14) 0.59122(6) 0.0376(7) Uani 1 1 d . . . . .
H43A H 0.270546 0.279604 0.605779 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4770(2) 0.2791(2) 0.64334(8) 0.0344(9) Uani 1 1 d . . . . .
C62 C 0.4551(2) 0.2965(2) 0.66730(8) 0.0353(9) Uani 1 1 d . . . . .
C63 C 0.4988(3) 0.3436(2) 0.68059(9) 0.0386(10) Uani 1 1 d . . . . .
H63 H 0.485159 0.356358 0.696930 0.046 Uiso 1 1 calc R U . . .
C64 C 0.5628(3) 0.3727(2) 0.67027(9) 0.0406(10) Uani 1 1 d . . . . .
C65 C 0.5836(3) 0.3543(2) 0.64662(9) 0.0397(10) Uani 1 1 d . . . . .
H65 H 0.627638 0.373736 0.639879 0.048 Uiso 1 1 calc R U . . .
C66 C 0.5409(2) 0.3080(2) 0.63262(9) 0.0354(9) Uani 1 1 d . . . . .
C67 C 0.5613(2) 0.2931(2) 0.60619(9) 0.0391(10) Uani 1 1 d . . . . .
H67A H 0.546115 0.243340 0.601762 0.047 Uiso 1 1 calc R U . . .
H67B H 0.615347 0.296527 0.604270 0.047 Uiso 1 1 calc R U . . .
C68 C 0.5245(2) 0.3463(2) 0.58898(8) 0.0331(9) Uani 1 1 d . . . . .
C69 C 0.5559(2) 0.4136(2) 0.58492(8) 0.0355(9) Uani 1 1 d . . . . .
H69 H 0.600391 0.426073 0.593106 0.043 Uiso 1 1 calc R U . . .
C70 C 0.5234(2) 0.4629(2) 0.56912(8) 0.0347(9) Uani 1 1 d . . . . .
C71 C 0.4569(2) 0.4460(2) 0.55770(8) 0.0349(9) Uani 1 1 d . . . . .
H71 H 0.434466 0.480096 0.546977 0.042 Uiso 1 1 calc R U . . .
C72 C 0.4232(2) 0.3798(2) 0.56184(8) 0.0323(9) Uani 1 1 d . . . . .
C73 C 0.4577(2) 0.3305(2) 0.57745(8) 0.0332(9) Uani 1 1 d . . . . .
C74 C 0.3490(2) 0.3648(2) 0.55029(8) 0.0349(9) Uani 1 1 d . . . . .
H74A H 0.342438 0.311954 0.548478 0.042 Uiso 1 1 calc R U . . .
H74B H 0.347472 0.386592 0.533609 0.042 Uiso 1 1 calc R U . . .
C75 C 0.2863(2) 0.3952(2) 0.56560(8) 0.0327(9) Uani 1 1 d . . . . .
C76 C 0.2577(2) 0.4626(2) 0.56017(9) 0.0366(9) Uani 1 1 d . . . . .
H76 H 0.275798 0.488331 0.546261 0.044 Uiso 1 1 calc R U . . .
C77 C 0.2026(3) 0.4938(2) 0.57472(9) 0.0382(10) Uani 1 1 d . . . . .
C78 C 0.1745(2) 0.4553(2) 0.59462(9) 0.0372(9) Uani 1 1 d . . . . .
H78 H 0.136301 0.475932 0.604279 0.045 Uiso 1 1 calc R U . . .
C79 C 0.2013(2) 0.3872(2) 0.60065(9) 0.0353(9) Uani 1 1 d . . . . .
C80 C 0.2575(2) 0.3580(2) 0.58586(8) 0.0326(9) Uani 1 1 d . . . . .
C81 C 0.1715(2) 0.3463(2) 0.62270(9) 0.0371(10) Uani 1 1 d . . . . .
H81A H 0.121356 0.364040 0.626460 0.045 Uiso 1 1 calc R U . . .
H81B H 0.167725 0.294336 0.618449 0.045 Uiso 1 1 calc R U . . .
C82 C 0.2189(2) 0.3543(2) 0.64533(8) 0.0343(9) Uani 1 1 d . . . . .
C83 C 0.2103(3) 0.4158(3) 0.65977(11) 0.0522(10) Uani 1 1 d . U . . .
H83 H 0.173707 0.450316 0.655482 0.063 Uiso 1 1 calc R U . . .
C84 C 0.2537(3) 0.4278(3) 0.68015(12) 0.0562(9) Uani 1 1 d . U . . .
C85 C 0.3079(3) 0.3791(3) 0.68630(10) 0.0519(13) Uani 1 1 d . . . . .
H85 H 0.338142 0.388176 0.700239 0.062 Uiso 1 1 calc R U . . .
C86 C 0.3191(3) 0.3167(2) 0.67243(8) 0.0370(9) Uani 1 1 d . . . . .
C87 C 0.2729(2) 0.3043(2) 0.65228(8) 0.0312(9) Uani 1 1 d . . . . .
C89 C 0.3841(3) 0.2677(2) 0.67835(8) 0.0389(10) Uani 1 1 d . . . . .
H89A H 0.389590 0.263892 0.696471 0.047 Uiso 1 1 calc R U . . .
H89B H 0.374346 0.218670 0.671804 0.047 Uiso 1 1 calc R U . . .
O1W O -0.1451(3) 0.5124(2) 0.55045(10) 0.0826(14) Uani 1 1 d . . . . .
O2W O -0.0317(2) 0.5563(2) 0.58229(10) 0.0781(13) Uani 1 1 d . . . . .
O3W O -0.0689(3) 0.5013(3) 0.66198(10) 0.0927(16) Uani 1 1 d . . . . .
O4W O -0.1546(3) 0.4200(3) 0.69420(9) 0.0793(13) Uani 1 1 d . . . . .
O5W O 0.0464(3) 0.5860(3) 0.68199(18) 0.142(3) Uani 1 1 d . . . . .
O6W O 0.0798(3) 0.4808(3) 0.74391(9) 0.0860(15) Uani 1 1 d . . . . .
O7W O 0.4261(5) 0.4248(3) 0.76016(13) 0.130(3) Uani 1 1 d . . . . .
O8W O 0.4401(3) 0.4928(3) 0.71347(10) 0.0887(15) Uani 1 1 d . . . . .
O9W O 0.7785(3) 0.4185(3) 0.63125(11) 0.1049(18) Uani 1 1 d . . . . .
O10W O 0.7412(4) 0.0017(3) 0.58933(14) 0.120(2) Uani 1 1 d . . . . .
O11W O 0.3207(2) 0.05644(19) 0.49457(8) 0.0607(10) Uani 1 1 d . . . . .
O12W O 0.1321(2) 0.09961(17) 0.53923(7) 0.0487(8) Uani 1 1 d . . . . .
O13W O 0.1771(3) 0.1663(2) 0.60690(9) 0.0853(15) Uani 1 1 d . . . . .
O14W O -0.0309(3) 0.0726(2) 0.64217(9) 0.0743(12) Uani 1 1 d . . . . .
O15W O 0.3658(4) 0.0962(3) 0.63847(10) 0.118(2) Uani 1 1 d . . . . .
O16W O 0.6737(2) 0.4764(2) 0.50160(8) 0.0661(11) Uani 1 1 d . . . . .
O17 O 0.6241(4) 0.0871(5) 0.62297(16) 0.067(2) Uani 0.5 1 d . . P . .
H17 H 0.628744 0.043062 0.626477 0.101 Uiso 0.5 1 calc R U P . .
C5 C 0.5557(10) 0.1109(11) 0.6304(4) 0.120(7) Uani 0.5 1 d . . P . .
H5C H 0.517626 0.087573 0.620384 0.181 Uiso 0.5 1 calc R U P . .
H5D H 0.552721 0.163490 0.628307 0.181 Uiso 0.5 1 calc R U P . .
H5E H 0.548192 0.098665 0.647805 0.181 Uiso 0.5 1 calc R U P . .
O31 O 0.3006(7) 0.5707(7) 0.6467(4) 0.231(6) Uani 1 1 d . . . . .
H31B H 0.268144 0.551895 0.637660 0.347 Uiso 0.422(5) 1 calc R U P A 2
H31A H 0.269303 0.539437 0.642539 0.347 Uiso 0.578(5) 1 calc R U P A 1
C90 C 0.3882(15) 0.4423(14) 0.6256(4) 0.122(8) Uani 0.422(5) 1 d . . P A 2
H90A H 0.421142 0.439510 0.611360 0.183 Uiso 0.422(5) 1 calc R U P A 2
H90B H 0.341587 0.418167 0.621756 0.183 Uiso 0.422(5) 1 calc R U P A 2
H90C H 0.411349 0.418301 0.639785 0.183 Uiso 0.422(5) 1 calc R U P A 2
C92 C 0.3663(14) 0.5487(11) 0.6403(3) 0.099(4) Uani 0.578(5) 1 d . . P A 1
H92A H 0.375833 0.508655 0.651993 0.119 Uiso 0.578(5) 1 calc R U P A 1
H92B H 0.398321 0.588775 0.645912 0.119 Uiso 0.578(5) 1 calc R U P A 1
C93 C 0.365(2) 0.567(2) 0.6355(6) 0.135(9) Uani 0.422(5) 1 d . . P A 2
H93A H 0.404334 0.585235 0.646541 0.162 Uiso 0.422(5) 1 calc R U P A 2
H93B H 0.364784 0.596116 0.620312 0.162 Uiso 0.422(5) 1 calc R U P A 2
C94 C 0.4095(10) 0.5195(11) 0.6134(3) 0.120(6) Uani 0.578(5) 1 d . . P A 1
H94A H 0.372253 0.508835 0.600850 0.179 Uiso 0.578(5) 1 calc R U P A 1
H94B H 0.438001 0.475633 0.616909 0.179 Uiso 0.578(5) 1 calc R U P A 1
H94C H 0.442520 0.557428 0.607376 0.179 Uiso 0.578(5) 1 calc R U P A 1
N1 N 0.4474(2) 0.21668(19) 0.76025(7) 0.0355(8) Uani 1 1 d . . . . .
N2 N 0.7972(2) 0.2092(2) 0.61790(7) 0.0384(8) Uani 1 1 d . . . . .
N3 N 0.31144(18) 0.27900(18) 0.48901(6) 0.0304(7) Uani 1 1 d . . . . .
N4 N -0.04027(19) 0.2920(2) 0.63417(7) 0.0388(8) Uani 1 1 d . . . . .
N5 N 0.5981(2) 0.1883(2) 0.68216(8) 0.0482(10) Uani 1 1 d . . . . .
H5A H 0.606762 0.178010 0.666847 0.058 Uiso 1 1 d R U . . .
H5B H 0.554338 0.173278 0.685848 0.058 Uiso 1 1 d R U . . .
N6 N 0.13795(19) 0.26137(18) 0.56187(7) 0.0323(7) Uani 1 1 d . . . . .
H6A H 0.120578 0.253078 0.576404 0.039 Uiso 1 1 d R U . . .
H6B H 0.137635 0.221728 0.553456 0.039 Uiso 1 1 d R U . . .
C1 C 0.5457(2) 0.2376(2) 0.73233(9) 0.0368(9) Uani 1 1 d . . . . .
H1 H 0.572441 0.269972 0.722096 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4862(2) 0.2619(2) 0.74538(9) 0.0376(10) Uani 1 1 d . . . . .
H2 H 0.471862 0.311186 0.744032 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4668(3) 0.1465(2) 0.76224(9) 0.0429(11) Uani 1 1 d . . . . .
H3 H 0.439347 0.115000 0.772588 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5264(3) 0.1203(2) 0.74933(10) 0.0438(11) Uani 1 1 d . . . . .
H4 H 0.539701 0.070872 0.750944 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6336(2) 0.1376(2) 0.72156(8) 0.0347(9) Uani 1 1 d . . . . .
C7 C 0.6826(3) 0.0954(2) 0.73515(9) 0.0396(10) Uani 1 1 d . . . . .
H7 H 0.670555 0.082313 0.751607 0.048 Uiso 1 1 calc R U . . .
C8 C 0.7488(3) 0.0720(2) 0.72508(9) 0.0419(10) Uani 1 1 d . . . . .
H8 H 0.780602 0.041356 0.734253 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7678(3) 0.0938(2) 0.70175(8) 0.0385(10) Uani 1 1 d . . . . .
H9 H 0.814168 0.079949 0.695182 0.046 Uiso 1 1 calc R U . . .
C10 C 0.7200(2) 0.1360(2) 0.68738(8) 0.0355(9) Uani 1 1 d . . . . .
C11 C 0.6499(2) 0.1547(2) 0.69684(8) 0.0357(9) Uani 1 1 d . . . . .
C12 C 0.7455(2) 0.1614(2) 0.66297(8) 0.0373(9) Uani 1 1 d . . . . .
C13 C 0.7886(3) 0.1173(3) 0.64790(9) 0.0448(11) Uani 1 1 d . . . . .
H13 H 0.800848 0.069753 0.653173 0.054 Uiso 1 1 calc R U . . .
C14 C 0.8137(3) 0.1421(3) 0.62537(9) 0.0461(11) Uani 1 1 d . . . . .
H14 H 0.842674 0.111487 0.615180 0.055 Uiso 1 1 calc R U . . .
C15 C 0.7576(3) 0.2545(3) 0.63235(9) 0.0408(10) Uani 1 1 d . . . . .
H15 H 0.747411 0.302302 0.626882 0.049 Uiso 1 1 calc R U . . .
C16 C 0.7322(3) 0.2318(2) 0.65478(9) 0.0412(10) Uani 1 1 d . . . . .
H16 H 0.705253 0.264256 0.664913 0.049 Uiso 1 1 calc R U . . .
C17 C 0.8202(3) 0.2354(3) 0.59299(9) 0.0424(10) Uani 1 1 d . . . . .
H17A H 0.855123 0.200375 0.585624 0.051 Uiso 1 1 calc R U . . .
H17B H 0.845952 0.282329 0.594698 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7552(2) 0.2443(2) 0.57620(8) 0.0362(9) Uani 1 1 d . . . . .
C19 C 0.7134(3) 0.1845(3) 0.57012(9) 0.0419(10) Uani 1 1 d . . . . .
H19 H 0.727026 0.138160 0.576152 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6519(2) 0.1916(2) 0.55531(8) 0.0371(9) Uani 1 1 d . . . . .
H20 H 0.623887 0.149860 0.551356 0.045 Uiso 1 1 calc R U . . .
C21 C 0.6299(2) 0.2588(2) 0.54600(8) 0.0316(8) Uani 1 1 d . . . . .
C22 C 0.6738(2) 0.3186(2) 0.55169(8) 0.0355(9) Uani 1 1 d . . . . .
H22 H 0.661585 0.364780 0.545160 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7353(2) 0.3112(2) 0.56686(8) 0.0386(10) Uani 1 1 d . . . . .
H23 H 0.763958 0.352550 0.570831 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5635(2) 0.2638(2) 0.53017(8) 0.0310(8) Uani 1 1 d . . . . .
C25 C 0.5070(2) 0.2123(2) 0.53219(8) 0.0347(9) Uani 1 1 d . . . . .
H25 H 0.508993 0.177258 0.544974 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4491(2) 0.2119(2) 0.51598(9) 0.0365(9) Uani 1 1 d . . . . .
H26 H 0.411539 0.176428 0.517554 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4451(2) 0.2637(2) 0.49702(8) 0.0335(9) Uani 1 1 d . . . . .
C28 C 0.4981(2) 0.3169(2) 0.49568(8) 0.0369(9) Uani 1 1 d . . . . .
H28 H 0.494477 0.353830 0.483566 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5568(2) 0.3165(2) 0.51204(8) 0.0357(9) Uani 1 1 d . . . . .
H29 H 0.593372 0.353085 0.510810 0.043 Uiso 1 1 calc R U . . .
C30 C 0.3838(2) 0.2591(3) 0.47803(8) 0.0383(10) Uani 1 1 d . . . . .
H30A H 0.394879 0.292126 0.464141 0.046 Uiso 1 1 calc R U . . .
H30B H 0.381148 0.209261 0.471437 0.046 Uiso 1 1 calc R U . . .
C31 C 0.2889(2) 0.3482(2) 0.48897(8) 0.0328(9) Uani 1 1 d . . . . .
H31 H 0.316740 0.383512 0.480310 0.039 Uiso 1 1 calc R U . . .
C32 C 0.2264(2) 0.3684(2) 0.50128(8) 0.0331(9) Uani 1 1 d . . . . .
H32 H 0.211445 0.417644 0.501151 0.040 Uiso 1 1 calc R U . . .
C33 C 0.1841(2) 0.3170(2) 0.51410(7) 0.0305(8) Uani 1 1 d . . . . .
C34 C 0.2084(2) 0.2457(2) 0.51311(8) 0.0320(9) Uani 1 1 d . . . . .
H34 H 0.181075 0.209092 0.521293 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2710(2) 0.2276(2) 0.50054(8) 0.0321(9) Uani 1 1 d . . . . .
H35 H 0.286276 0.178519 0.499902 0.039 Uiso 1 1 calc R U . . .
C36 C 0.1160(2) 0.3400(2) 0.52686(8) 0.0307(8) Uani 1 1 d . . . . .
C37 C 0.0732(2) 0.3927(2) 0.51544(9) 0.0379(10) Uani 1 1 d . . . . .
H37 H 0.088577 0.411956 0.500036 0.045 Uiso 1 1 calc R U . . .
C38 C 0.0086(3) 0.4177(2) 0.52607(9) 0.0400(10) Uani 1 1 d . . . . .
H38 H -0.021551 0.451683 0.517633 0.048 Uiso 1 1 calc R U . . .
C39 C -0.0111(2) 0.3927(2) 0.54899(9) 0.0387(10) Uani 1 1 d . . . . .
H39 H -0.054481 0.410924 0.556579 0.046 Uiso 1 1 calc R U . . .
C40 C 0.0311(2) 0.3408(2) 0.56145(8) 0.0325(9) Uani 1 1 d . . . . .
C41 C 0.0955(2) 0.3123(2) 0.55034(8) 0.0299(8) Uani 1 1 d . . . . .
C42 C 0.0073(2) 0.3215(2) 0.58656(8) 0.0324(9) Uani 1 1 d . . . . .
C43 C -0.0196(2) 0.3766(2) 0.60211(8) 0.0362(9) Uani 1 1 d . . . . .
H43 H -0.021406 0.425051 0.596350 0.043 Uiso 1 1 calc R U . . .
C44 C -0.0430(2) 0.3605(3) 0.62550(9) 0.0400(10) Uani 1 1 d . . . . .
H44 H -0.061387 0.398001 0.635759 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0147(2) 0.2380(2) 0.61972(8) 0.0364(9) Uani 1 1 d . . . . .
H45 H -0.012935 0.190080 0.626025 0.044 Uiso 1 1 calc R U . . .
C46 C 0.0086(2) 0.2512(2) 0.59626(9) 0.0357(9) Uani 1 1 d . . . . .
H46 H 0.025889 0.212316 0.586370 0.043 Uiso 1 1 calc R U . . .
C47 C -0.0629(3) 0.2765(3) 0.66005(9) 0.0469(12) Uani 1 1 d . . . . .
H47A H -0.089793 0.229933 0.660632 0.056 Uiso 1 1 calc R U . . .
H47B H -0.096503 0.314959 0.665921 0.056 Uiso 1 1 calc R U . . .
C48 C 0.0038(3) 0.2726(3) 0.67681(9) 0.0418(10) Uani 1 1 d . . . . .
C49 C 0.0389(3) 0.2073(3) 0.68077(9) 0.0456(11) Uani 1 1 d . . . . .
H49 H 0.020464 0.164539 0.673266 0.055 Uiso 1 1 calc R U . . .
C50 C 0.1008(3) 0.2038(3) 0.69560(9) 0.0433(11) Uani 1 1 d . . . . .
H50 H 0.124377 0.158496 0.698172 0.052 Uiso 1 1 calc R U . . .
C51 C 0.1290(2) 0.2652(2) 0.70676(8) 0.0359(9) Uani 1 1 d . . . . .
C52 C 0.0930(3) 0.3305(3) 0.70264(9) 0.0439(11) Uani 1 1 d . . . . .
H52 H 0.110903 0.373420 0.710205 0.053 Uiso 1 1 calc R U . . .
C53 C 0.0313(3) 0.3338(3) 0.68762(9) 0.0457(11) Uani 1 1 d . . . . .
H53 H 0.007786 0.378920 0.684809 0.055 Uiso 1 1 calc R U . . .
C54 C 0.1943(2) 0.2607(2) 0.72316(8) 0.0374(9) Uani 1 1 d . . . . .
C55 C 0.2019(3) 0.3064(3) 0.74353(9) 0.0413(10) Uani 1 1 d . . . . .
H55 H 0.165109 0.341608 0.746856 0.050 Uiso 1 1 calc R U . . .
C56 C 0.2625(3) 0.3011(3) 0.75893(9) 0.0428(11) Uani 1 1 d . . . . .
H56 H 0.266897 0.333153 0.772558 0.051 Uiso 1 1 calc R U . . .
C57 C 0.3169(2) 0.2500(2) 0.75482(8) 0.0366(9) Uani 1 1 d . . . . .
C58 C 0.3092(3) 0.2033(2) 0.73439(8) 0.0381(10) Uani 1 1 d . . . . .
H58 H 0.345664 0.167679 0.731204 0.046 Uiso 1 1 calc R U . . .
C59 C 0.2492(3) 0.2093(2) 0.71909(8) 0.0375(9) Uani 1 1 d . . . . .
H59 H 0.245008 0.177637 0.705367 0.045 Uiso 1 1 calc R U . . .
C60 C 0.3801(2) 0.2435(3) 0.77270(9) 0.0411(10) Uani 1 1 d . . . . .
H60A H 0.390169 0.291387 0.780131 0.049 Uiso 1 1 calc R U . . .
H60B H 0.366375 0.209835 0.786132 0.049 Uiso 1 1 calc R U . . .
C88 C 0.5673(2) 0.1649(2) 0.73403(8) 0.0353(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.280(8) . ?
S1 O2 1.410(9) . ?
S1 O3 1.481(7) . ?
S1 C84 1.814(5) . ?
S1A O3A 2.038(12) . ?
S1A O13 1.376(14) . ?
S1A O14 1.165(12) . ?
S1A C84 1.829(7) . ?
S2 O4 1.440(4) . ?
S2 O5 1.455(4) . ?
S2 O6 1.447(4) . ?
S2 C77 1.767(4) . ?
S3 O7 1.440(4) . ?
S3 O8 1.427(4) . ?
S3 O9 1.461(4) . ?
S3 C70 1.776(4) . ?
S4 O10 1.456(4) . ?
S4 O11 1.459(4) . ?
S4 O12 1.440(4) . ?
S4 C64 1.776(5) . ?
O28 H28A 0.8400 . ?
O28 C73 1.371(5) . ?
O34 H34A 0.8400 . ?
O34 C61 1.373(5) . ?
O39 H39A 0.8400 . ?
O39 C87 1.358(5) . ?
O43 H43A 0.8400 . ?
O43 C80 1.362(5) . ?
C61 C62 1.397(6) . ?
C61 C66 1.403(6) . ?
C62 C63 1.381(6) . ?
C62 C89 1.518(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.398(7) . ?
C64 C65 1.379(7) . ?
C65 H65 0.9500 . ?
C65 C66 1.383(6) . ?
C66 C67 1.505(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.512(6) . ?
C68 C69 1.387(6) . ?
C68 C73 1.395(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.383(6) . ?
C70 C71 1.392(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.387(6) . ?
C72 C73 1.393(6) . ?
C72 C74 1.511(6) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.517(6) . ?
C75 C76 1.383(6) . ?
C75 C80 1.398(6) . ?
C76 H76 0.9500 . ?
C76 C77 1.398(6) . ?
C77 C78 1.390(6) . ?
C78 H78 0.9500 . ?
C78 C79 1.389(6) . ?
C79 C80 1.406(6) . ?
C79 C81 1.515(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.506(6) . ?
C82 C83 1.390(6) . ?
C82 C87 1.400(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.375(8) . ?
C84 C85 1.374(8) . ?
C85 H85 0.9500 . ?
C85 C86 1.392(7) . ?
C86 C87 1.396(6) . ?
C86 C89 1.522(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
O17 H17 0.8400 . ?
O17 C5 1.379(18) . ?
C5 H5C 0.9800 . ?
C5 H5D 0.9800 . ?
C5 H5E 0.9800 . ?
O31 H31B 0.8424 . ?
O31 H31A 0.8400 . ?
O31 C92 1.31(2) . ?
O31 C93 1.32(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C90 C93 2.40(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C94 1.74(3) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9801 . ?
C94 H94B 0.9801 . ?
C94 H94C 0.9801 . ?
N1 C2 1.360(6) . ?
N1 C3 1.350(6) . ?
N1 C60 1.482(6) . ?
N2 C14 1.339(6) . ?
N2 C15 1.354(6) . ?
N2 C17 1.495(6) . ?
N3 C30 1.488(5) . ?
N3 C31 1.343(5) . ?
N3 C35 1.354(5) . ?
N4 C44 1.351(6) . ?
N4 C45 1.352(6) . ?
N4 C47 1.491(6) . ?
N5 H5A 0.8666 . ?
N5 H5B 0.8652 . ?
N5 C11 1.380(6) . ?
N6 H6A 0.8627 . ?
N6 H6B 0.8633 . ?
N6 C41 1.368(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.367(6) . ?
C1 C88 1.404(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.376(7) . ?
C4 H4 0.9500 . ?
C4 C88 1.385(6) . ?
C6 C7 1.396(6) . ?
C6 C11 1.409(6) . ?
C6 C88 1.470(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(6) . ?
C10 C11 1.415(6) . ?
C10 C12 1.479(6) . ?
C12 C13 1.395(7) . ?
C12 C16 1.396(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.367(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(6) . ?
C18 C19 1.382(7) . ?
C18 C23 1.383(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(6) . ?
C21 C22 1.398(6) . ?
C21 C24 1.483(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.404(6) . ?
C24 C29 1.389(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.371(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(6) . ?
C27 C28 1.379(6) . ?
C27 C30 1.519(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.369(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(6) . ?
C33 C34 1.390(6) . ?
C33 C36 1.480(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.367(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(6) . ?
C36 C41 1.422(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(6) . ?
C40 C41 1.418(6) . ?
C40 C42 1.473(6) . ?
C42 C43 1.409(6) . ?
C42 C46 1.403(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.370(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.362(6) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.517(7) . ?
C48 C49 1.383(7) . ?
C48 C53 1.368(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.383(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(6) . ?
C51 C52 1.391(6) . ?
C51 C54 1.485(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.398(6) . ?
C54 C59 1.395(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.386(6) . ?
C57 C58 1.411(6) . ?
C57 C60 1.507(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.375(6) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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 O2 66.7(6) . . ?
O1 S1 O3 145.6(5) . . ?
O1 S1 C84 108.8(4) . . ?
O2 S1 O3 112.2(5) . . ?
O2 S1 C84 111.8(5) . . ?
O3 S1 C84 103.3(3) . . ?
O13 S1A O3A 152.5(6) . . ?
O13 S1A C84 116.8(6) . . ?
O14 S1A O3A 108.2(9) . . ?
O14 S1A O13 75.3(10) . . ?
O14 S1A C84 112.9(7) . . ?
C84 S1A O3A 87.5(4) . . ?
O4 S2 O5 113.1(2) . . ?
O4 S2 O6 111.6(3) . . ?
O4 S2 C77 106.3(2) . . ?
O5 S2 C77 105.6(2) . . ?
O6 S2 O5 112.7(2) . . ?
O6 S2 C77 106.9(2) . . ?
O7 S3 O9 109.4(2) . . ?
O7 S3 C70 107.9(2) . . ?
O8 S3 O7 113.5(3) . . ?
O8 S3 O9 112.2(3) . . ?
O8 S3 C70 107.4(2) . . ?
O9 S3 C70 106.1(2) . . ?
O10 S4 O11 111.7(2) . . ?
O10 S4 C64 106.6(2) . . ?
O11 S4 C64 105.6(2) . . ?
O12 S4 O10 113.6(3) . . ?
O12 S4 O11 111.8(2) . . ?
O12 S4 C64 107.1(2) . . ?
C73 O28 H28A 109.5 . . ?
C61 O34 H34A 109.5 . . ?
C87 O39 H39A 109.5 . . ?
C80 O43 H43A 109.5 . . ?
O34 C61 C62 121.0(4) . . ?
O34 C61 C66 116.7(4) . . ?
C62 C61 C66 122.3(4) . . ?
C61 C62 C89 122.0(4) . . ?
C63 C62 C61 117.8(4) . . ?
C63 C62 C89 120.2(4) . . ?
C62 C63 H63 119.6 . . ?
C62 C63 C64 120.8(4) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 S4 119.5(4) . . ?
C65 C64 S4 120.2(4) . . ?
C65 C64 C63 120.3(4) . . ?
C64 C65 H65 119.7 . . ?
C64 C65 C66 120.7(4) . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C67 121.9(4) . . ?
C65 C66 C61 118.1(4) . . ?
C65 C66 C67 119.9(4) . . ?
C66 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
C66 C67 C68 111.1(4) . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C69 C68 C67 120.0(4) . . ?
C69 C68 C73 118.3(4) . . ?
C73 C68 C67 121.7(4) . . ?
C68 C69 H69 119.5 . . ?
C70 C69 C68 120.9(4) . . ?
C70 C69 H69 119.6 . . ?
C69 C70 S3 121.7(3) . . ?
C69 C70 C71 119.8(4) . . ?
C71 C70 S3 118.4(3) . . ?
C70 C71 H71 119.7 . . ?
C72 C71 C70 120.6(4) . . ?
C72 C71 H71 119.7 . . ?
C71 C72 C73 118.5(4) . . ?
C71 C72 C74 119.2(4) . . ?
C73 C72 C74 122.2(4) . . ?
O28 C73 C68 120.9(4) . . ?
O28 C73 C72 117.3(4) . . ?
C68 C73 C72 121.8(4) . . ?
C72 C74 H74A 109.2 . . ?
C72 C74 H74B 109.2 . . ?
C72 C74 C75 112.0(3) . . ?
H74A C74 H74B 107.9 . . ?
C75 C74 H74A 109.2 . . ?
C75 C74 H74B 109.2 . . ?
C76 C75 C74 119.9(4) . . ?
C76 C75 C80 118.1(4) . . ?
C80 C75 C74 122.0(4) . . ?
C75 C76 H76 119.3 . . ?
C75 C76 C77 121.3(4) . . ?
C77 C76 H76 119.3 . . ?
C76 C77 S2 118.8(3) . . ?
C78 C77 S2 121.9(4) . . ?
C78 C77 C76 119.3(4) . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.2(4) . . ?
C79 C78 H78 119.4 . . ?
C78 C79 C80 117.9(4) . . ?
C78 C79 C81 120.9(4) . . ?
C80 C79 C81 121.2(4) . . ?
O43 C80 C75 119.9(4) . . ?
O43 C80 C79 118.0(4) . . ?
C75 C80 C79 122.1(4) . . ?
C79 C81 H81A 109.0 . . ?
C79 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C82 C81 C79 113.0(3) . . ?
C82 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C83 C82 C81 118.4(4) . . ?
C83 C82 C87 117.9(4) . . ?
C87 C82 C81 123.7(4) . . ?
C82 C83 H83 119.3 . . ?
C84 C83 C82 121.3(5) . . ?
C84 C83 H83 119.4 . . ?
C83 C84 S1 113.1(4) . . ?
C83 C84 S1A 130.7(4) . . ?
C85 C84 S1 125.9(4) . . ?
C85 C84 S1A 108.4(5) . . ?
C85 C84 C83 120.0(5) . . ?
C84 C85 H85 119.4 . . ?
C84 C85 C86 121.1(5) . . ?
C86 C85 H85 119.4 . . ?
C85 C86 C87 118.1(4) . . ?
C85 C86 C89 119.5(4) . . ?
C87 C86 C89 122.2(4) . . ?
O39 C87 C82 120.9(4) . . ?
O39 C87 C86 117.6(4) . . ?
C86 C87 C82 121.5(4) . . ?
C62 C89 C86 111.5(4) . . ?
C62 C89 H89A 109.3 . . ?
C62 C89 H89B 109.3 . . ?
C86 C89 H89A 109.3 . . ?
C86 C89 H89B 109.3 . . ?
H89A C89 H89B 108.0 . . ?
C5 O17 H17 109.6 . . ?
O17 C5 H5C 109.4 . . ?
O17 C5 H5D 109.6 . . ?
O17 C5 H5E 109.5 . . ?
H5C C5 H5D 109.5 . . ?
H5C C5 H5E 109.5 . . ?
H5D C5 H5E 109.5 . . ?
C92 O31 H31A 109.9 . . ?
C93 O31 H31B 97.0 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C93 C90 H90A 113.1 . . ?
C93 C90 H90B 106.5 . . ?
C93 C90 H90C 108.8 . . ?
O31 C92 H92A 101.9 . . ?
O31 C92 H92B 103.1 . . ?
O31 C92 C94 136.8(19) . . ?
H92A C92 H92B 105.0 . . ?
C94 C92 H92A 102.5 . . ?
C94 C92 H92B 104.3 . . ?
O31 C93 C90 108(2) . . ?
O31 C93 H93A 111.3 . . ?
O31 C93 H93B 109.6 . . ?
C90 C93 H93A 109.6 . . ?
C90 C93 H93B 109.0 . . ?
H93A C93 H93B 109.1 . . ?
C92 C94 H94A 111.1 . . ?
C92 C94 H94B 109.2 . . ?
C92 C94 H94C 108.1 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.4 . . ?
H94B C94 H94C 109.5 . . ?
C2 N1 C60 119.5(4) . . ?
C3 N1 C2 120.2(4) . . ?
C3 N1 C60 120.1(4) . . ?
C14 N2 C15 121.1(4) . . ?
C14 N2 C17 120.7(4) . . ?
C15 N2 C17 118.1(4) . . ?
C31 N3 C30 120.2(3) . . ?
C31 N3 C35 120.3(4) . . ?
C35 N3 C30 119.4(3) . . ?
C44 N4 C45 120.2(4) . . ?
C44 N4 C47 119.9(4) . . ?
C45 N4 C47 119.8(4) . . ?
H5A N5 H5B 108.5 . . ?
C11 N5 H5A 109.3 . . ?
C11 N5 H5B 110.4 . . ?
H6A N6 H6B 109.2 . . ?
C41 N6 H6A 109.5 . . ?
C41 N6 H6B 109.8 . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C88 120.1(4) . . ?
C88 C1 H1 119.9 . . ?
N1 C2 C1 120.9(4) . . ?
N1 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
N1 C3 H3 119.9 . . ?
N1 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C88 121.2(4) . . ?
C88 C4 H4 119.4 . . ?
C7 C6 C11 119.6(4) . . ?
C7 C6 C88 118.2(4) . . ?
C11 C6 C88 122.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.3(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(4) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 119.3 . . ?
C8 C9 C10 121.3(4) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 119.4(4) . . ?
C9 C10 C12 118.7(4) . . ?
C11 C10 C12 121.9(4) . . ?
N5 C11 C6 120.4(4) . . ?
N5 C11 C10 120.9(4) . . ?
C6 C11 C10 118.7(4) . . ?
C13 C12 C10 121.0(4) . . ?
C13 C12 C16 117.1(4) . . ?
C16 C12 C10 121.8(4) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
N2 C14 C13 120.1(4) . . ?
N2 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N2 C15 H15 119.9 . . ?
N2 C15 C16 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C12 C16 H16 119.6 . . ?
C15 C16 C12 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
N2 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
N2 C17 C18 111.3(4) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 C23 119.0(4) . . ?
C23 C18 C17 121.7(4) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(4) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C24 119.8(4) . . ?
C22 C21 C20 117.4(4) . . ?
C22 C21 C24 122.8(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 120.9(4) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C21 120.4(4) . . ?
C29 C24 C21 121.6(4) . . ?
C29 C24 C25 117.8(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(4) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C30 119.7(4) . . ?
C28 C27 C26 119.2(4) . . ?
C28 C27 C30 121.1(4) . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(4) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.2 . . ?
C28 C29 C24 121.6(4) . . ?
C28 C29 H29 119.2 . . ?
N3 C30 C27 111.2(3) . . ?
N3 C30 H30A 109.4 . . ?
N3 C30 H30B 109.4 . . ?
C27 C30 H30A 109.4 . . ?
C27 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
N3 C31 H31 119.6 . . ?
N3 C31 C32 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C36 119.6(4) . . ?
C34 C33 C32 116.6(4) . . ?
C34 C33 C36 123.7(4) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
N3 C35 C34 120.6(4) . . ?
N3 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C33 117.4(4) . . ?
C37 C36 C41 120.3(4) . . ?
C41 C36 C33 122.2(4) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.9(4) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.2 . . ?
C38 C39 C40 121.6(4) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 C41 120.1(4) . . ?
C39 C40 C42 116.8(4) . . ?
C41 C40 C42 123.0(4) . . ?
N6 C41 C36 120.7(4) . . ?
N6 C41 C40 121.8(4) . . ?
C40 C41 C36 117.5(4) . . ?
C43 C42 C40 118.6(4) . . ?
C46 C42 C40 124.5(4) . . ?
C46 C42 C43 116.8(4) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
N4 C44 C43 120.9(4) . . ?
N4 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
N4 C45 H45 119.5 . . ?
N4 C45 C46 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C42 C46 H46 119.6 . . ?
C45 C46 C42 120.7(4) . . ?
C45 C46 H46 119.6 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
N4 C47 C48 110.7(4) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C49 C48 C47 120.2(5) . . ?
C53 C48 C47 120.6(4) . . ?
C53 C48 C49 119.2(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(5) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 119.5 . . ?
C49 C50 C51 121.0(4) . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C52 117.9(4) . . ?
C50 C51 C54 120.7(4) . . ?
C52 C51 C54 121.3(4) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 120.7(5) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C51 121.3(4) . . ?
C59 C54 C51 120.9(4) . . ?
C59 C54 C55 117.8(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 C54 120.8(4) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.2(4) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 C58 118.2(4) . . ?
C56 C57 C60 119.6(4) . . ?
C58 C57 C60 122.1(4) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C54 C59 H59 119.1 . . ?
C58 C59 C54 121.7(4) . . ?
C58 C59 H59 119.1 . . ?
N1 C60 C57 111.2(4) . . ?
N1 C60 H60A 109.4 . . ?
N1 C60 H60B 109.4 . . ?
C57 C60 H60A 109.4 . . ?
C57 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
C1 C88 C6 121.8(4) . . ?
C4 C88 C1 117.3(4) . . ?
C4 C88 C6 120.7(4) . . ?

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 C84 C85 C86 -168.6(4) . . . . ?
S1A C84 C85 C86 169.2(4) . . . . ?
S2 C77 C78 C79 -179.1(3) . . . . ?
S3 C70 C71 C72 179.1(3) . . . . ?
S4 C64 C65 C66 -178.9(3) . . . . ?
O1 S1 C84 C83 -120.8(6) . . . . ?
O1 S1 C84 C85 47.5(8) . . . . ?
O2 S1 C84 C83 -49.1(7) . . . . ?
O2 S1 C84 C85 119.2(7) . . . . ?
O3 S1 C84 C83 71.8(5) . . . . ?
O3 S1 C84 C85 -119.9(6) . . . . ?
O3A S1A C84 C83 -24.7(7) . . . . ?
O3A S1A C84 C85 166.4(5) . . . . ?
O4 S2 C77 C76 -173.9(4) . . . . ?
O4 S2 C77 C78 6.8(5) . . . . ?
O5 S2 C77 C76 -53.5(4) . . . . ?
O5 S2 C77 C78 127.2(4) . . . . ?
O6 S2 C77 C76 66.8(4) . . . . ?
O6 S2 C77 C78 -112.5(4) . . . . ?
O7 S3 C70 C69 -135.9(4) . . . . ?
O7 S3 C70 C71 44.4(4) . . . . ?
O8 S3 C70 C69 -13.1(5) . . . . ?
O8 S3 C70 C71 167.1(4) . . . . ?
O9 S3 C70 C69 107.0(4) . . . . ?
O9 S3 C70 C71 -72.7(4) . . . . ?
O10 S4 C64 C63 163.1(4) . . . . ?
O10 S4 C64 C65 -16.9(4) . . . . ?
O11 S4 C64 C63 -78.0(4) . . . . ?
O11 S4 C64 C65 102.0(4) . . . . ?
O12 S4 C64 C63 41.3(4) . . . . ?
O12 S4 C64 C65 -138.7(4) . . . . ?
O13 S1A C84 C83 142.0(8) . . . . ?
O13 S1A C84 C85 -26.9(8) . . . . ?
O14 S1A C84 C83 -133.5(10) . . . . ?
O14 S1A C84 C85 57.7(10) . . . . ?
O34 C61 C62 C63 180.0(4) . . . . ?
O34 C61 C62 C89 -2.6(6) . . . . ?
O34 C61 C66 C65 -179.3(4) . . . . ?
O34 C61 C66 C67 4.2(6) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C61 C62 C89 C86 -87.6(5) . . . . ?
C61 C66 C67 C68 86.2(5) . . . . ?
C62 C61 C66 C65 0.9(6) . . . . ?
C62 C61 C66 C67 -175.6(4) . . . . ?
C62 C63 C64 S4 179.6(3) . . . . ?
C62 C63 C64 C65 -0.4(7) . . . . ?
C63 C62 C89 C86 89.8(5) . . . . ?
C63 C64 C65 C66 1.1(7) . . . . ?
C64 C65 C66 C61 -1.3(6) . . . . ?
C64 C65 C66 C67 175.3(4) . . . . ?
C65 C66 C67 C68 -90.3(5) . . . . ?
C66 C61 C62 C63 -0.3(6) . . . . ?
C66 C61 C62 C89 177.2(4) . . . . ?
C66 C67 C68 C69 83.5(5) . . . . ?
C66 C67 C68 C73 -94.5(5) . . . . ?
C67 C68 C69 C70 179.6(4) . . . . ?
C67 C68 C73 O28 -1.8(6) . . . . ?
C67 C68 C73 C72 179.2(4) . . . . ?
C68 C69 C70 S3 -177.6(3) . . . . ?
C68 C69 C70 C71 2.1(7) . . . . ?
C69 C68 C73 O28 -179.8(4) . . . . ?
C69 C68 C73 C72 1.2(6) . . . . ?
C69 C70 C71 C72 -0.6(7) . . . . ?
C70 C71 C72 C73 -0.6(6) . . . . ?
C70 C71 C72 C74 176.6(4) . . . . ?
C71 C72 C73 O28 -178.7(4) . . . . ?
C71 C72 C73 C68 0.3(6) . . . . ?
C71 C72 C74 C75 -83.7(5) . . . . ?
C72 C74 C75 C76 95.1(5) . . . . ?
C72 C74 C75 C80 -82.6(5) . . . . ?
C73 C68 C69 C70 -2.4(6) . . . . ?
C73 C72 C74 C75 93.4(5) . . . . ?
C74 C72 C73 O28 4.1(6) . . . . ?
C74 C72 C73 C68 -176.8(4) . . . . ?
C74 C75 C76 C77 -176.5(4) . . . . ?
C74 C75 C80 O43 -4.9(6) . . . . ?
C74 C75 C80 C79 177.5(4) . . . . ?
C75 C76 C77 S2 178.7(3) . . . . ?
C75 C76 C77 C78 -1.9(7) . . . . ?
C76 C75 C80 O43 177.3(4) . . . . ?
C76 C75 C80 C79 -0.3(6) . . . . ?
C76 C77 C78 C79 1.5(7) . . . . ?
C77 C78 C79 C80 -0.5(6) . . . . ?
C77 C78 C79 C81 178.7(4) . . . . ?
C78 C79 C80 O43 -177.7(4) . . . . ?
C78 C79 C80 C75 -0.1(6) . . . . ?
C78 C79 C81 C82 -97.4(5) . . . . ?
C79 C81 C82 C83 82.2(5) . . . . ?
C79 C81 C82 C87 -95.7(5) . . . . ?
C80 C75 C76 C77 1.3(6) . . . . ?
C80 C79 C81 C82 81.7(5) . . . . ?
C81 C79 C80 O43 3.1(6) . . . . ?
C81 C79 C80 C75 -179.3(4) . . . . ?
C81 C82 C83 C84 -177.5(5) . . . . ?
C81 C82 C87 O39 -4.3(6) . . . . ?
C81 C82 C87 C86 175.3(4) . . . . ?
C82 C83 C84 S1 170.4(4) . . . . ?
C82 C83 C84 S1A -166.5(5) . . . . ?
C82 C83 C84 C85 1.3(8) . . . . ?
C83 C82 C87 O39 177.8(4) . . . . ?
C83 C82 C87 C86 -2.6(6) . . . . ?
C83 C84 C85 C86 -1.1(8) . . . . ?
C84 C85 C86 C87 -1.0(7) . . . . ?
C84 C85 C86 C89 174.3(5) . . . . ?
C85 C86 C87 O39 -177.5(4) . . . . ?
C85 C86 C87 C82 2.9(6) . . . . ?
C85 C86 C89 C62 -80.5(5) . . . . ?
C87 C82 C83 C84 0.5(7) . . . . ?
C87 C86 C89 C62 94.6(5) . . . . ?
C89 C62 C63 C64 -177.5(4) . . . . ?
C89 C86 C87 O39 7.4(6) . . . . ?
C89 C86 C87 C82 -172.3(4) . . . . ?
N1 C3 C4 C88 -0.3(8) . . . . ?
N2 C15 C16 C12 -1.1(7) . . . . ?
N2 C17 C18 C19 -62.5(6) . . . . ?
N2 C17 C18 C23 116.7(5) . . . . ?
N3 C31 C32 C33 -0.4(6) . . . . ?
N4 C45 C46 C42 0.6(6) . . . . ?
N4 C47 C48 C49 -90.7(6) . . . . ?
N4 C47 C48 C53 87.4(6) . . . . ?
C2 N1 C3 C4 0.3(7) . . . . ?
C2 N1 C60 C57 74.8(5) . . . . ?
C2 C1 C88 C4 -0.3(7) . . . . ?
C2 C1 C88 C6 -176.1(4) . . . . ?
C3 N1 C2 C1 -0.4(7) . . . . ?
C3 N1 C60 C57 -100.4(5) . . . . ?
C3 C4 C88 C1 0.3(7) . . . . ?
C3 C4 C88 C6 176.1(4) . . . . ?
C6 C7 C8 C9 3.1(7) . . . . ?
C7 C6 C11 N5 171.6(4) . . . . ?
C7 C6 C11 C10 -7.6(6) . . . . ?
C7 C6 C88 C1 131.9(5) . . . . ?
C7 C6 C88 C4 -43.7(6) . . . . ?
C7 C8 C9 C10 -3.3(7) . . . . ?
C8 C9 C10 C11 -2.0(7) . . . . ?
C8 C9 C10 C12 176.3(4) . . . . ?
C9 C10 C11 N5 -171.8(4) . . . . ?
C9 C10 C11 C6 7.4(6) . . . . ?
C9 C10 C12 C13 37.9(6) . . . . ?
C9 C10 C12 C16 -137.5(5) . . . . ?
C10 C12 C13 C14 -178.5(5) . . . . ?
C10 C12 C16 C15 178.7(4) . . . . ?
C11 C6 C7 C8 2.5(7) . . . . ?
C11 C6 C88 C1 -45.9(6) . . . . ?
C11 C6 C88 C4 138.4(5) . . . . ?
C11 C10 C12 C13 -143.9(5) . . . . ?
C11 C10 C12 C16 40.8(6) . . . . ?
C12 C10 C11 N5 10.0(7) . . . . ?
C12 C10 C11 C6 -170.8(4) . . . . ?
C12 C13 C14 N2 0.5(8) . . . . ?
C13 C12 C16 C15 3.2(7) . . . . ?
C14 N2 C15 C16 -1.5(7) . . . . ?
C14 N2 C17 C18 110.2(5) . . . . ?
C15 N2 C14 C13 1.8(7) . . . . ?
C15 N2 C17 C18 -68.1(5) . . . . ?
C16 C12 C13 C14 -2.9(7) . . . . ?
C17 N2 C14 C13 -176.5(4) . . . . ?
C17 N2 C15 C16 176.9(4) . . . . ?
C17 C18 C19 C20 178.0(4) . . . . ?
C17 C18 C23 C22 -178.7(4) . . . . ?
C18 C19 C20 C21 0.1(7) . . . . ?
C19 C18 C23 C22 0.5(7) . . . . ?
C19 C20 C21 C22 1.7(7) . . . . ?
C19 C20 C21 C24 -180.0(4) . . . . ?
C20 C21 C22 C23 -2.4(6) . . . . ?
C20 C21 C24 C25 25.9(6) . . . . ?
C20 C21 C24 C29 -150.3(4) . . . . ?
C21 C22 C23 C18 1.3(7) . . . . ?
C21 C24 C25 C26 -173.1(4) . . . . ?
C21 C24 C29 C28 173.6(4) . . . . ?
C22 C21 C24 C25 -155.9(4) . . . . ?
C22 C21 C24 C29 27.9(6) . . . . ?
C23 C18 C19 C20 -1.2(7) . . . . ?
C24 C21 C22 C23 179.4(4) . . . . ?
C24 C25 C26 C27 -0.4(7) . . . . ?
C25 C24 C29 C28 -2.7(6) . . . . ?
C25 C26 C27 C28 -3.1(6) . . . . ?
C25 C26 C27 C30 175.4(4) . . . . ?
C26 C27 C28 C29 3.7(6) . . . . ?
C26 C27 C30 N3 71.4(5) . . . . ?
C27 C28 C29 C24 -0.8(7) . . . . ?
C28 C27 C30 N3 -110.1(5) . . . . ?
C29 C24 C25 C26 3.2(6) . . . . ?
C30 N3 C31 C32 -173.0(4) . . . . ?
C30 N3 C35 C34 172.8(4) . . . . ?
C30 C27 C28 C29 -174.8(4) . . . . ?
C31 N3 C30 C27 89.2(5) . . . . ?
C31 N3 C35 C34 -2.6(6) . . . . ?
C31 C32 C33 C34 -1.3(6) . . . . ?
C31 C32 C33 C36 -178.8(4) . . . . ?
C32 C33 C34 C35 1.0(6) . . . . ?
C32 C33 C36 C37 37.1(6) . . . . ?
C32 C33 C36 C41 -140.3(4) . . . . ?
C33 C34 C35 N3 0.9(6) . . . . ?
C33 C36 C37 C38 -179.8(4) . . . . ?
C33 C36 C41 N6 -1.6(6) . . . . ?
C33 C36 C41 C40 176.8(4) . . . . ?
C34 C33 C36 C37 -140.3(4) . . . . ?
C34 C33 C36 C41 42.3(6) . . . . ?
C35 N3 C30 C27 -86.2(5) . . . . ?
C35 N3 C31 C32 2.3(6) . . . . ?
C36 C33 C34 C35 178.5(4) . . . . ?
C36 C37 C38 C39 3.6(7) . . . . ?
C37 C36 C41 N6 -178.9(4) . . . . ?
C37 C36 C41 C40 -0.6(6) . . . . ?
C37 C38 C39 C40 -2.1(7) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C38 C39 C40 C42 176.2(4) . . . . ?
C39 C40 C41 N6 -179.6(4) . . . . ?
C39 C40 C41 C36 2.0(6) . . . . ?
C39 C40 C42 C43 -38.7(6) . . . . ?
C39 C40 C42 C46 140.6(4) . . . . ?
C40 C42 C43 C44 179.3(4) . . . . ?
C40 C42 C46 C45 -179.8(4) . . . . ?
C41 C36 C37 C38 -2.3(7) . . . . ?
C41 C40 C42 C43 138.1(4) . . . . ?
C41 C40 C42 C46 -42.6(6) . . . . ?
C42 C40 C41 N6 3.7(6) . . . . ?
C42 C40 C41 C36 -174.7(4) . . . . ?
C42 C43 C44 N4 0.6(7) . . . . ?
C43 C42 C46 C45 -0.5(6) . . . . ?
C44 N4 C45 C46 -0.1(6) . . . . ?
C44 N4 C47 C48 -97.5(5) . . . . ?
C45 N4 C44 C43 -0.5(6) . . . . ?
C45 N4 C47 C48 80.2(5) . . . . ?
C46 C42 C43 C44 -0.1(6) . . . . ?
C47 N4 C44 C43 177.2(4) . . . . ?
C47 N4 C45 C46 -177.9(4) . . . . ?
C47 C48 C49 C50 178.5(5) . . . . ?
C47 C48 C53 C52 -179.0(5) . . . . ?
C48 C49 C50 C51 -0.1(8) . . . . ?
C49 C48 C53 C52 -0.8(7) . . . . ?
C49 C50 C51 C52 0.2(7) . . . . ?
C49 C50 C51 C54 178.4(5) . . . . ?
C50 C51 C52 C53 -0.6(7) . . . . ?
C50 C51 C54 C55 -146.5(5) . . . . ?
C50 C51 C54 C59 31.8(7) . . . . ?
C51 C52 C53 C48 0.9(8) . . . . ?
C51 C54 C55 C56 179.1(4) . . . . ?
C51 C54 C59 C58 -178.6(4) . . . . ?
C52 C51 C54 C55 31.7(7) . . . . ?
C52 C51 C54 C59 -150.0(5) . . . . ?
C53 C48 C49 C50 0.4(7) . . . . ?
C54 C51 C52 C53 -178.8(4) . . . . ?
C54 C55 C56 C57 -0.7(8) . . . . ?
C55 C54 C59 C58 -0.2(7) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C55 C56 C57 C60 -177.0(4) . . . . ?
C56 C57 C58 C59 0.2(7) . . . . ?
C56 C57 C60 N1 -151.3(4) . . . . ?
C57 C58 C59 C54 -0.3(7) . . . . ?
C58 C57 C60 N1 31.5(6) . . . . ?
C59 C54 C55 C56 0.7(7) . . . . ?
C60 N1 C2 C1 -175.6(4) . . . . ?
C60 N1 C3 C4 175.5(4) . . . . ?
C60 C57 C58 C59 177.5(4) . . . . ?
C88 C1 C2 N1 0.4(7) . . . . ?
C88 C6 C7 C8 -175.5(4) . . . . ?
C88 C6 C11 N5 -10.6(6) . . . . ?
C88 C6 C11 C10 170.2(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 1.544
_oxdiff_exptl_absorpt_empirical_full_min 0.674
####################################################################### 
# 
# 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_1-SC4H-CTS_auto
_database_code_depnum_ccdc_archive 'CCDC 2253872'
loop_
_audit_author_name
_audit_author_address
'Shuqin Qin'
;Jinan University
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 O16 S4, C4 H4 N3 O, C60 H50 N6'
_chemical_formula_sum            'C92 H75 N9 O17 S4'
_chemical_formula_weight         1706.85
_chemical_absolute_configuration ?
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.6436(2)
_cell_length_b                   27.2935(6)
_cell_length_c                   18.6722(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.207(2)
_cell_angle_gamma                90
_cell_volume                     4764.35(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10681
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      69.7140
_cell_measurement_theta_min      2.4430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32528
_diffrn_reflns_point_group_measured_fraction_full 0.812
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.018
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -29.00   0.50    1.00    --  -45.75 113.00 -31.00   54
  2  ω     12.00  77.00   0.50    1.00    --   45.75-113.00-123.00  130
  3  ω   -142.00 -84.00   0.50    6.00    --  -97.85-113.00-123.00  116
  4  ω   -108.00 -49.00   0.50    6.00    --  -97.85 113.00 -31.00  118
  5  ω     83.00 108.00   0.50    6.00    --   97.85-113.00-123.00   50
  6  ω    127.00 169.00   0.50    6.00    --   97.85 113.00 -31.00   84
  7  ω    -39.00  29.00   0.50    1.00    --  -45.75  38.00  90.00  136
  8  ω    -24.00  30.00   0.50    1.00    --  -45.75  19.00 -30.00  108
  9  ω      1.00  32.00   0.50    1.00    --  -45.75  19.00-180.00   62
 10  ω    -28.00  19.00   0.50    1.00    --   45.75 -19.00 -30.00   94
 11  ω    -58.00 -25.00   0.50    6.00    --  -97.85  61.00  90.00   66
 12  ω   -100.00 -25.00   0.50    6.00    --  -97.85 125.00  60.00  150
 13  ω    -66.00 -40.00   0.50    6.00    --  -97.85  61.00-180.00   52
 14  ω   -101.00 -60.00   0.50    6.00    --  -97.85 125.00 -90.00   82
 15  ω     25.00  50.00   0.50    6.00    --   97.85 -45.00 150.00   50
 16  ω     81.00 108.00   0.50    6.00    --   97.85-125.00-180.00   54
 17  ω     27.00  62.00   0.50    6.00    --   97.85 -61.00-120.00   70
 18  ω     26.00  52.00   0.50    6.00    --   97.85 -45.00 -60.00   52
 19  ω     25.00  50.00   0.50    6.00    --   97.85 -45.00  90.00   50
 20  ω     25.00  57.00   0.50    6.00    --   97.85-125.00-180.00   64
 21  ω     28.00  67.00   0.50    6.00    --   97.85 -61.00  30.00   78
 22  ω     27.00  53.00   0.50    6.00    --   97.85 -45.00 120.00   52
 23  ω     32.00  57.00   0.50    6.00    --   97.85 -61.00 -60.00   50
 24  ω     25.00 106.00   0.50    6.00    --   97.85-125.00-150.00  162
 25  ω     27.00  52.00   0.50    6.00    --   97.85 -45.00   0.00   50
 26  ω     27.00  52.00   0.50    6.00    --   97.85 -45.00-180.00   50
 27  ω     27.00  53.00   0.50    6.00    --   97.85 -45.00  60.00   52
 28  ω     27.00  52.00   0.50    6.00    --   97.85 -45.00  30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.579
_reflns_Friedel_fraction_full    0.624
_reflns_Friedel_fraction_max     0.585
_reflns_number_gt                12110
_reflns_number_total             14596
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 
;
 Flack x determined using 3517 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.068(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1178
_refine_ls_number_reflns         14596
_refine_ls_number_restraints     217
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0785
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1290P)²+4.4187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2187
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1A-C2A \\sim O1B-C2B
 with sigma of 0.02
 C5A-C4A \\sim C5B-C4B
 with sigma of 0.02
 C2A-C6A \\sim C2B-C6B
 with sigma of 0.04
 N1A-C2A \\sim N1B-C2B
 with sigma of 0.02
 C6A-C4A \\sim C6B-C4B
 with sigma of 0.04
 N3A-C4A \\sim N3B-C4B
 with sigma of 0.02
 N1A-C6A \\sim N1B-C6B
 with sigma of 0.02
 C2A-N3A \\sim C2B-N3B
 with sigma of 0.02
 C2A-C4A \\sim C2B-C4B
 with sigma of 0.04
 C6A-N2A \\sim C6B-N2B
 with sigma of 0.04
 N1A-O1A \\sim N1B-O1B
 with sigma of 0.04
 N1A-C5A \\sim N1B-C5B
 with sigma of 0.04
 N1A-N3A \\sim N1B-N3B
 with sigma of 0.04
 N1A-N2A \\sim N1B-N2B
 with sigma of 0.04
 O1A-N3A \\sim O1B-N3B
 with sigma of 0.04
 C5A-N3A \\sim C5B-N3B
 with sigma of 0.04
 C5A-C6A \\sim C5B-C6B
 with sigma of 0.04
 C5A-N2A \\sim C5B-N2B
 with sigma of 0.04
3. Rigid bond restraints
 O1A, N1A, N2A, N3A, C2A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O1A \\sim N1A \\sim N2A \\sim N3A \\sim C2A \\sim C4A \\sim C5A \\sim C6A:
within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006 within 2A
Uanis(N2B) \\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(C2B) \\sim Ueq, Uanis(N3B)
\\sim Ueq: with sigma of 0.0006 and sigma for terminal atoms of 0.0012
5. Rigid body (RIGU) restrains
 O1A, N1A, N2A, N3A, C2A, C4A, C5A, C6A, H34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
 O1B, N1B, N2B, N3B, C2B, C4B, C5B, C6B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1A, N1A, N2A, N3A, C2A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1B, N1B, N2B, H2BA, H2BB, N3B, C2B, C4B, H4B, C5B, H5BA, C6B
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.005
6. Others
 Sof(O1B)=Sof(N1B)=Sof(N2B)=Sof(H2BA)=Sof(H2BB)=Sof(N3B)=Sof(C2B)=Sof(C4B)=
 Sof(H4B)=Sof(C5B)=Sof(H5BA)=Sof(C6B)=1-FVAR(1)
 Sof(O1A)=Sof(N1A)=Sof(N2A)=Sof(H2AA)=Sof(H2AB)=Sof(N3A)=Sof(C2A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(H5AA)=Sof(C6A)=FVAR(1)
7.a Rotating group:
 N5(H5A,H5B), N6(H6A,H6B)
7.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C74(H74A,H74B), C81(H81A,H81B), C88(H88A,H88B), C17(H17A,
 H17B), C30(H30A,H30B), C47(H47A,H47B), C60(H60A,H60B)
7.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C65(H65), C69(H69), C71(H71), C76(H76), C78(H78), C83(H83),
 C85(H85), C4A(H4A), C5A(H5AA), C4B(H4B), C5B(H5BA), C1(H1), C2(H2), C3(H3),
 C4(H4), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39),
 C43(H43), C44(H44), C45(H45), C46(H46), C49(H49), C50(H50), C52(H52), C53(H53),
  C55(H55), C56(H56), C58(H58), C59(H59)
7.d X=CH2 refined with riding coordinates:
 N2A(H2AA,H2AB), N2B(H2BA,H2BB)
7.e Idealised tetrahedral OH refined as rotating group:
 O13(H13A), O14(H14A), O15(H15A), O16(H16A)
;
_atom_sites_solution_hydrogens   mixed
_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 1.0848(2) 0.63323(8) 1.06900(10) 0.0414(5) Uani 1 1 d . . . . .
S2 S 1.1450(4) 0.53892(16) 0.67871(13) 0.0885(12) Uani 1 1 d . . . . .
S3 S 0.9597(3) 0.80231(9) 0.55773(13) 0.0556(6) Uani 1 1 d . . . . .
S4 S 0.91473(18) 0.86173(8) 0.93405(10) 0.0355(4) Uani 1 1 d . . . . .
O1 O 1.1561(8) 0.6760(3) 1.0493(4) 0.071(2) Uani 1 1 d . . . . .
O2 O 1.0527(6) 0.6406(3) 1.1397(3) 0.0548(17) Uani 1 1 d . . . . .
O3 O 1.1632(8) 0.5887(3) 1.0654(4) 0.068(2) Uani 1 1 d . . . . .
O4 O 1.1311(15) 0.4814(4) 0.6864(5) 0.119(5) Uani 1 1 d . . . . .
O5 O 1.2532(10) 0.5556(8) 0.7354(5) 0.171(8) Uani 1 1 d . . . . .
O6 O 1.1565(10) 0.5508(5) 0.6050(4) 0.105(4) Uani 1 1 d . . . . .
O7 O 0.9773(8) 0.7752(3) 0.4927(4) 0.0632(19) Uani 1 1 d . . . . .
O8 O 0.9186(9) 0.8514(3) 0.5407(4) 0.069(2) Uani 1 1 d . . . . .
O9 O 1.0834(8) 0.7978(3) 0.6199(4) 0.067(2) Uani 1 1 d . . . . .
O10 O 0.9935(6) 0.8742(3) 0.8801(3) 0.0554(18) Uani 1 1 d . . . . .
O11 O 0.8426(5) 0.9042(2) 0.9564(3) 0.0440(14) Uani 1 1 d . . . . .
O12 O 0.9987(5) 0.8354(3) 0.9981(3) 0.0447(14) Uani 1 1 d . . . . .
O13 O 0.5403(7) 0.6270(3) 0.8422(4) 0.0601(19) Uani 1 1 d . . . . .
H13A H 0.550356 0.632899 0.799613 0.090 Uiso 1 1 calc R U . . .
O14 O 0.5982(6) 0.6141(2) 0.7160(3) 0.0476(14) Uani 1 1 d . . . . .
H14A H 0.587020 0.643842 0.704522 0.071 Uiso 1 1 calc R U . . .
O15 O 0.5135(6) 0.6982(2) 0.6641(4) 0.0480(15) Uani 1 1 d . . . . .
H15A H 0.478187 0.675434 0.635094 0.072 Uiso 1 1 calc R U . . .
O16 O 0.4537(6) 0.7264(2) 0.7888(4) 0.0493(15) Uani 1 1 d . . . . .
H16A H 0.472258 0.711674 0.752727 0.074 Uiso 1 1 calc R U . . .
C61 C 0.5659(8) 0.7560(3) 0.8209(4) 0.0398(18) Uani 1 1 d . . . . .
C62 C 0.6284(7) 0.7501(3) 0.8954(4) 0.0312(15) Uani 1 1 d . . . . .
C63 C 0.7390(8) 0.7825(3) 0.9296(4) 0.0332(16) Uani 1 1 d . . . . .
H63 H 0.784215 0.778665 0.980511 0.040 Uiso 1 1 calc R U . . .
C64 C 0.7820(7) 0.8194(3) 0.8901(4) 0.0317(16) Uani 1 1 d . . . . .
C65 C 0.7144(8) 0.8249(3) 0.8159(4) 0.0335(16) Uani 1 1 d . . . . .
H65 H 0.743569 0.850790 0.788833 0.040 Uiso 1 1 calc R U . . .
C66 C 0.6044(8) 0.7936(3) 0.7795(4) 0.0389(18) Uani 1 1 d . . . . .
C67 C 0.5438(9) 0.7990(3) 0.6974(5) 0.0437(19) Uani 1 1 d . . . . .
H67A H 0.539274 0.834263 0.684417 0.052 Uiso 1 1 calc R U . . .
H67B H 0.445082 0.785940 0.684100 0.052 Uiso 1 1 calc R U . . .
C68 C 0.6333(9) 0.7723(3) 0.6528(4) 0.0408(19) Uani 1 1 d . . . . .
C69 C 0.7438(10) 0.7979(3) 0.6278(5) 0.047(2) Uani 1 1 d . . . . .
H69 H 0.764210 0.831430 0.639133 0.056 Uiso 1 1 calc R U . . .
C70 C 0.8170(10) 0.7716(3) 0.5873(5) 0.046(2) Uani 1 1 d . . . . .
C71 C 0.7974(8) 0.7236(4) 0.5717(4) 0.044(2) Uani 1 1 d . . . . .
H71 H 0.852416 0.707935 0.542567 0.053 Uiso 1 1 calc R U . . .
C72 C 0.6980(7) 0.6968(3) 0.5977(4) 0.0394(19) Uani 1 1 d . . . . .
C73 C 0.6119(8) 0.7213(4) 0.6385(4) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.6779(8) 0.6423(3) 0.5834(4) 0.0402(18) Uani 1 1 d . . . . .
H74A H 0.575965 0.633969 0.578024 0.048 Uiso 1 1 calc R U . . .
H74B H 0.702194 0.634353 0.536202 0.048 Uiso 1 1 calc R U . . .
C75 C 0.7689(8) 0.6112(3) 0.6443(4) 0.0384(18) Uani 1 1 d . . . . .
C76 C 0.9030(8) 0.5931(3) 0.6364(4) 0.0426(19) Uani 1 1 d . . . . .
H76 H 0.937920 0.602000 0.594844 0.051 Uiso 1 1 calc R U . . .
C77 C 0.9804(12) 0.5628(4) 0.6896(5) 0.055(2) Uani 1 1 d . . . . .
C78 C 0.9340(10) 0.5508(4) 0.7525(5) 0.053(2) Uani 1 1 d . . . . .
H78 H 0.991491 0.530120 0.788922 0.063 Uiso 1 1 calc R U . . .
C79 C 0.8089(9) 0.5680(3) 0.7624(4) 0.0388(18) Uani 1 1 d . . . . .
C80 C 0.7266(8) 0.5987(3) 0.7075(4) 0.0368(17) Uani 1 1 d . . . . .
C81 C 0.7513(11) 0.5550(4) 0.8299(5) 0.051(2) Uani 1 1 d . . . . .
H81A H 0.647439 0.548354 0.812740 0.061 Uiso 1 1 calc R U . . .
H81B H 0.797939 0.524344 0.851985 0.061 Uiso 1 1 calc R U . . .
C82 C 0.7739(9) 0.5936(3) 0.8888(4) 0.0391(18) Uani 1 1 d . . . . .
C83 C 0.9040(9) 0.5947(3) 0.9454(4) 0.0340(16) Uani 1 1 d . . . . .
H83 H 0.976940 0.571284 0.945664 0.041 Uiso 1 1 calc R U . . .
C84 C 0.9225(8) 0.6299(3) 0.9995(4) 0.0348(16) Uani 1 1 d . . . . .
C85 C 0.8197(8) 0.6658(3) 0.9993(4) 0.0323(16) Uani 1 1 d . . . . .
H85 H 0.836359 0.690260 1.036666 0.039 Uiso 1 1 calc R U . . .
C86 C 0.6927(7) 0.6659(3) 0.9443(4) 0.0381(18) Uani 1 1 d . . . . .
C87 C 0.6695(9) 0.6293(4) 0.8915(4) 0.0424(19) Uani 1 1 d . . . . .
C88 C 0.5884(7) 0.7072(3) 0.9383(5) 0.0375(18) Uani 1 1 d . . . . .
H88A H 0.585989 0.718350 0.988413 0.045 Uiso 1 1 calc R U . . .
H88B H 0.491529 0.695544 0.913128 0.045 Uiso 1 1 calc R U . . .
O1A O 1.2661(15) 0.6273(5) 0.9171(8) 0.072(3) Uani 0.667(12) 1 d D U P A 1
N1A N 1.1932(18) 0.6636(6) 0.8008(10) 0.059(2) Uani 0.667(12) 1 d D U P A 1
N2A N 1.1428(14) 0.7031(6) 0.6912(8) 0.061(3) Uani 0.667(12) 1 d D U P A 1
H2AA H 1.185087 0.679048 0.673334 0.073 Uiso 0.667(12) 1 calc R U P A 1
H2AB H 1.105688 0.727821 0.662718 0.073 Uiso 0.667(12) 1 calc R U P A 1
N3A N 1.1316(12) 0.6956(5) 0.9064(8) 0.055(2) Uani 0.667(12) 1 d D U P A 1
C2A C 1.2049(19) 0.6596(7) 0.8775(10) 0.059(2) Uani 0.667(12) 1 d D U P A 1
C4A C 1.0624(15) 0.7327(6) 0.8614(8) 0.055(2) Uani 0.667(12) 1 d D U P A 1
H4A H 1.014263 0.757263 0.882054 0.066 Uiso 0.667(12) 1 calc R U P A 1
C5A C 1.061(2) 0.7354(7) 0.7891(9) 0.056(2) Uani 0.667(12) 1 d D U P A 1
H5AA H 1.007266 0.760430 0.759273 0.068 Uiso 0.667(12) 1 calc R U P A 1
C6A C 1.1353(16) 0.7020(6) 0.7585(9) 0.058(2) Uani 0.667(12) 1 d D U P A 1
O1B O 1.1801(16) 0.6779(7) 0.6680(8) 0.037(4) Uani 0.333(12) 1 d D . P A 2
N1B N 1.190(3) 0.6519(9) 0.7864(13) 0.042(4) Uani 0.333(12) 1 d D . P A 2
N2B N 1.216(2) 0.6312(9) 0.9047(12) 0.034(3) Uani 0.333(12) 1 d D U P A 2
H2BA H 1.208305 0.636780 0.950015 0.040 Uiso 0.333(12) 1 calc R U P A 2
H2BB H 1.254709 0.603795 0.894262 0.040 Uiso 0.333(12) 1 calc R U P A 2
N3B N 1.090(2) 0.7297(7) 0.7405(10) 0.036(2) Uani 0.333(12) 1 d D U P A 2
C2B C 1.157(2) 0.6861(9) 0.7280(12) 0.036(2) Uani 0.333(12) 1 d D U P A 2
C4B C 1.070(3) 0.7399(10) 0.8086(11) 0.035(4) Uani 0.333(12) 1 d D . P A 2
H4B H 1.030103 0.770348 0.817946 0.042 Uiso 0.333(12) 1 calc R U P A 2
C5B C 1.108(2) 0.7059(9) 0.8629(13) 0.035(2) Uani 0.333(12) 1 d D U P A 2
H5BA H 1.089746 0.712904 0.909594 0.042 Uiso 0.333(12) 1 calc R U P A 2
C6B C 1.170(2) 0.6628(8) 0.8540(11) 0.028(3) Uani 0.333(12) 1 d D . P A 2
N1 N 0.3583(6) 0.9260(2) 0.6271(3) 0.0321(13) Uani 1 1 d . . . . .
N2 N 0.5823(8) 0.6419(2) 0.3418(3) 0.0388(16) Uani 1 1 d . . . . .
N3 N 0.6473(6) 0.4218(2) 0.8721(4) 0.0351(14) Uani 1 1 d . . . . .
N4 N 0.5609(7) 0.7213(3) 1.1694(3) 0.0361(14) Uani 1 1 d . . . . .
N5 N 0.4406(8) 0.7801(3) 0.4764(4) 0.0442(17) Uani 1 1 d . . . . .
H5A H 0.480379 0.750680 0.482514 0.053 Uiso 1 1 d R U . . .
H5B H 0.435234 0.791490 0.520157 0.053 Uiso 1 1 d R U . . .
N6 N 0.5639(6) 0.5690(2) 1.0181(3) 0.0330(13) Uani 1 1 d . . . . .
H6A H 0.582945 0.559924 0.976122 0.040 Uiso 1 1 d R U . . .
H6B H 0.479003 0.557222 1.019231 0.040 Uiso 1 1 d R U . . .
C1 C 0.3321(8) 0.8744(3) 0.5240(4) 0.0320(16) Uani 1 1 d . . . . .
H1 H 0.273252 0.853000 0.489339 0.038 Uiso 1 1 calc R U . . .
C2 C 0.2784(8) 0.8960(3) 0.5751(4) 0.0378(17) Uani 1 1 d . . . . .
H2 H 0.181345 0.890179 0.575233 0.045 Uiso 1 1 calc R U . . .
C3 C 0.4950(8) 0.9359(3) 0.6254(4) 0.0359(17) Uani 1 1 d . . . . .
H3 H 0.549611 0.958062 0.660555 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5566(8) 0.9147(3) 0.5740(4) 0.0316(15) Uani 1 1 d . . . . .
H4 H 0.653469 0.921413 0.574506 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4736(9) 0.8827(3) 0.5200(4) 0.0349(17) Uani 1 1 d . . . . .
C6 C 0.5383(7) 0.8609(3) 0.4639(4) 0.0313(15) Uani 1 1 d . . . . .
C7 C 0.6212(7) 0.8911(3) 0.4303(4) 0.0351(17) Uani 1 1 d . . . . .
H7 H 0.631995 0.924836 0.443236 0.042 Uiso 1 1 calc R U . . .
C8 C 0.6876(8) 0.8723(3) 0.3783(5) 0.0384(18) Uani 1 1 d . . . . .
H8 H 0.739212 0.893520 0.353896 0.046 Uiso 1 1 calc R U . . .
C9 C 0.6793(9) 0.8236(3) 0.3619(4) 0.0440(19) Uani 1 1 d . . . . .
H9 H 0.729868 0.810455 0.328624 0.053 Uiso 1 1 calc R U . . .
C10 C 0.5961(8) 0.7933(3) 0.3945(4) 0.0375(17) Uani 1 1 d . . . . .
C11 C 0.5220(8) 0.8107(3) 0.4445(4) 0.0351(17) Uani 1 1 d . . . . .
C12 C 0.5891(9) 0.7389(3) 0.3745(4) 0.0398(18) Uani 1 1 d . . . . .
C13 C 0.7133(11) 0.7129(3) 0.3790(4) 0.0432(19) Uani 1 1 d . . . . .
H13 H 0.803713 0.728652 0.393479 0.052 Uiso 1 1 calc R U . . .
C14 C 0.7045(9) 0.6629(4) 0.3619(5) 0.0433(19) Uani 1 1 d . . . . .
H14 H 0.789418 0.644452 0.365187 0.052 Uiso 1 1 calc R U . . .
C15 C 0.4549(9) 0.6657(3) 0.3346(5) 0.045(2) Uani 1 1 d . . . . .
H15 H 0.366265 0.649038 0.318504 0.054 Uiso 1 1 calc R U . . .
C16 C 0.4600(9) 0.7146(3) 0.3517(5) 0.044(2) Uani 1 1 d . . . . .
H16 H 0.373306 0.732185 0.347694 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5753(10) 0.5866(3) 0.3297(5) 0.045(2) Uani 1 1 d . . . . .
H17A H 0.654573 0.576141 0.308099 0.054 Uiso 1 1 calc R U . . .
H17B H 0.483913 0.577913 0.294517 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5865(8) 0.5599(3) 0.4033(4) 0.0341(16) Uani 1 1 d . . . . .
C19 C 0.7165(9) 0.5418(3) 0.4412(4) 0.0369(17) Uani 1 1 d . . . . .
H19 H 0.798347 0.545974 0.422096 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7285(7) 0.5169(3) 0.5089(4) 0.0326(16) Uani 1 1 d . . . . .
H20 H 0.817453 0.502596 0.533235 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6136(8) 0.5128(3) 0.5404(4) 0.0329(16) Uani 1 1 d . . . . .
C22 C 0.4821(8) 0.5330(3) 0.5002(4) 0.0352(17) Uani 1 1 d . . . . .
H22 H 0.400305 0.530811 0.519834 0.042 Uiso 1 1 calc R U . . .
C23 C 0.4708(8) 0.5560(3) 0.4324(4) 0.0369(17) Uani 1 1 d . . . . .
H23 H 0.381459 0.569148 0.406235 0.044 Uiso 1 1 calc R U . . .
C24 C 0.6216(7) 0.4870(3) 0.6103(4) 0.0299(16) Uani 1 1 d . . . . .
C25 C 0.7250(7) 0.4479(3) 0.6327(4) 0.0370(18) Uani 1 1 d . . . . .
H25 H 0.792660 0.440934 0.604690 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7241(7) 0.4216(3) 0.6934(4) 0.0341(17) Uani 1 1 d . . . . .
H26 H 0.793488 0.396381 0.707487 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6251(7) 0.4292(3) 0.7381(4) 0.0324(16) Uani 1 1 d . . . . .
C28 C 0.5301(7) 0.4688(3) 0.7165(4) 0.0317(16) Uani 1 1 d . . . . .
H28 H 0.465285 0.476567 0.745772 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5272(8) 0.4967(3) 0.6550(4) 0.0333(15) Uani 1 1 d . . . . .
H29 H 0.460557 0.522844 0.642567 0.040 Uiso 1 1 calc R U . . .
C30 C 0.6188(9) 0.3962(3) 0.7990(4) 0.0379(17) Uani 1 1 d . . . . .
H30A H 0.690132 0.369733 0.801555 0.045 Uiso 1 1 calc R U . . .
H30B H 0.522945 0.380846 0.788768 0.045 Uiso 1 1 calc R U . . .
C31 C 0.7836(8) 0.4280(3) 0.9101(4) 0.0349(17) Uani 1 1 d . . . . .
H31 H 0.859555 0.414106 0.892719 0.042 Uiso 1 1 calc R U . . .
C32 C 0.8116(7) 0.4545(3) 0.9739(4) 0.0303(15) Uani 1 1 d . . . . .
H32 H 0.908067 0.458976 1.000663 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7027(7) 0.4751(3) 1.0008(4) 0.0323(16) Uani 1 1 d . . . . .
C34 C 0.5632(9) 0.4674(3) 0.9601(4) 0.0385(18) Uani 1 1 d . . . . .
H34 H 0.485031 0.480580 0.976299 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5401(7) 0.4409(3) 0.8970(4) 0.0333(16) Uani 1 1 d . . . . .
H35 H 0.444462 0.435664 0.869473 0.040 Uiso 1 1 calc R U . . .
C36 C 0.7376(8) 0.5059(3) 1.0697(4) 0.0312(15) Uani 1 1 d . . . . .
C37 C 0.8479(7) 0.4883(3) 1.1290(4) 0.0351(17) Uani 1 1 d . . . . .
H37 H 0.894697 0.458224 1.124642 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8857(8) 0.5150(3) 1.1924(4) 0.0374(17) Uani 1 1 d . . . . .
H38 H 0.953539 0.501801 1.233537 0.045 Uiso 1 1 calc R U . . .
C39 C 0.8280(7) 0.5614(3) 1.1988(4) 0.0346(17) Uani 1 1 d . . . . .
H39 H 0.862724 0.580593 1.241986 0.041 Uiso 1 1 calc R U . . .
C40 C 0.7199(8) 0.5789(3) 1.1416(4) 0.0338(16) Uani 1 1 d . . . . .
C41 C 0.6672(7) 0.5504(3) 1.0758(4) 0.0307(16) Uani 1 1 d . . . . .
C42 C 0.6603(7) 0.6278(3) 1.1502(4) 0.0331(16) Uani 1 1 d . . . . .
C43 C 0.7514(7) 0.6652(3) 1.1826(4) 0.0296(15) Uani 1 1 d . . . . .
H43 H 0.850509 0.658537 1.200642 0.036 Uiso 1 1 calc R U . . .
C44 C 0.7016(9) 0.7117(3) 1.1893(4) 0.0368(17) Uani 1 1 d . . . . .
H44 H 0.767245 0.737256 1.208194 0.044 Uiso 1 1 calc R U . . .
C45 C 0.4673(8) 0.6842(3) 1.1425(4) 0.0358(17) Uani 1 1 d . . . . .
H45 H 0.367220 0.690187 1.131523 0.043 Uiso 1 1 calc R U . . .
C46 C 0.5170(9) 0.6385(3) 1.1311(4) 0.0401(18) Uani 1 1 d . . . . .
H46 H 0.450639 0.613689 1.109511 0.048 Uiso 1 1 calc R U . . .
C47 C 0.5052(9) 0.7702(3) 1.1754(4) 0.0378(17) Uani 1 1 d . . . . .
H47A H 0.574906 0.789121 1.213022 0.045 Uiso 1 1 calc R U . . .
H47B H 0.415067 0.767907 1.191653 0.045 Uiso 1 1 calc R U . . .
C48 C 0.4773(8) 0.7966(3) 1.1019(4) 0.0352(17) Uani 1 1 d . . . . .
C49 C 0.5866(7) 0.8235(3) 1.0831(4) 0.0329(16) Uani 1 1 d . . . . .
H49 H 0.677554 0.825916 1.117127 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5629(8) 0.8470(3) 1.0148(4) 0.0337(16) Uani 1 1 d . . . . .
H50 H 0.637602 0.865061 1.002128 0.040 Uiso 1 1 calc R U . . .
C51 C 0.4292(7) 0.8438(3) 0.9653(4) 0.0322(16) Uani 1 1 d . . . . .
C52 C 0.3237(8) 0.8181(3) 0.9859(4) 0.0350(17) Uani 1 1 d . . . . .
H52 H 0.232204 0.815651 0.952530 0.042 Uiso 1 1 calc R U . . .
C53 C 0.3465(8) 0.7955(3) 1.0539(4) 0.0385(18) Uani 1 1 d . . . . .
H53 H 0.269705 0.779115 1.067229 0.046 Uiso 1 1 calc R U . . .
C54 C 0.4030(7) 0.8699(3) 0.8922(4) 0.0326(16) Uani 1 1 d . . . . .
C55 C 0.4769(7) 0.9107(3) 0.8827(4) 0.0333(16) Uani 1 1 d . . . . .
H55 H 0.552138 0.922085 0.922101 0.040 Uiso 1 1 calc R U . . .
C56 C 0.4429(8) 0.9367(3) 0.8144(4) 0.0332(16) Uani 1 1 d . . . . .
H56 H 0.492719 0.965909 0.808772 0.040 Uiso 1 1 calc R U . . .
C57 C 0.3379(8) 0.9191(3) 0.7568(4) 0.0365(17) Uani 1 1 d . . . . .
C58 C 0.2689(9) 0.8761(3) 0.7648(5) 0.0395(18) Uani 1 1 d . . . . .
H58 H 0.199782 0.863375 0.723659 0.047 Uiso 1 1 calc R U . . .
C59 C 0.2976(9) 0.8507(3) 0.8316(4) 0.0383(18) Uani 1 1 d . . . . .
H59 H 0.247980 0.821299 0.836527 0.046 Uiso 1 1 calc R U . . .
C60 C 0.2945(8) 0.9482(3) 0.6857(4) 0.0362(17) Uani 1 1 d . . . . .
H60A H 0.188960 0.948632 0.668202 0.043 Uiso 1 1 calc R U . . .
H60B H 0.327864 0.982487 0.694949 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.448(8) . ?
S1 O2 1.443(6) . ?
S1 O3 1.441(8) . ?
S1 C84 1.774(7) . ?
S2 O4 1.585(13) . ?
S2 O5 1.369(13) . ?
S2 O6 1.444(9) . ?
S2 C77 1.773(11) . ?
S3 O7 1.468(8) . ?
S3 O8 1.410(8) . ?
S3 O9 1.452(7) . ?
S3 C70 1.808(10) . ?
S4 O10 1.444(7) . ?
S4 O11 1.464(7) . ?
S4 O12 1.458(6) . ?
S4 C64 1.770(7) . ?
O13 H13A 0.8400 . ?
O13 C87 1.357(10) . ?
O14 H14A 0.8400 . ?
O14 C80 1.353(10) . ?
O15 H15A 0.8400 . ?
O15 C73 1.322(11) . ?
O16 H16A 0.8400 . ?
O16 C61 1.366(10) . ?
C61 C62 1.383(11) . ?
C61 C66 1.389(13) . ?
C62 C63 1.412(11) . ?
C62 C88 1.518(12) . ?
C63 H63 0.9500 . ?
C63 C64 1.371(11) . ?
C64 C65 1.387(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.402(11) . ?
C66 C67 1.507(11) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.526(13) . ?
C68 C69 1.443(14) . ?
C68 C73 1.423(13) . ?
C69 H69 0.9500 . ?
C69 C70 1.358(14) . ?
C70 C71 1.346(13) . ?
C71 H71 0.9500 . ?
C71 C72 1.385(13) . ?
C72 C73 1.422(12) . ?
C72 C74 1.515(13) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.515(12) . ?
C75 C76 1.425(12) . ?
C75 C80 1.382(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.367(13) . ?
C77 C78 1.393(14) . ?
C78 H78 0.9500 . ?
C78 C79 1.349(13) . ?
C79 C80 1.410(12) . ?
C79 C81 1.538(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.502(12) . ?
C82 C83 1.429(11) . ?
C82 C87 1.410(13) . ?
C83 H83 0.9500 . ?
C83 C84 1.373(11) . ?
C84 C85 1.393(12) . ?
C85 H85 0.9500 . ?
C85 C86 1.392(11) . ?
C86 C87 1.383(13) . ?
C86 C88 1.498(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O1A C2A 1.208(19) . ?
N1A C2A 1.41(3) . ?
N1A C6A 1.35(2) . ?
N2A H2AA 0.8800 . ?
N2A H2AB 0.8800 . ?
N2A C6A 1.28(2) . ?
N3A C2A 1.39(2) . ?
N3A C4A 1.380(18) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.35(2) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.37(2) . ?
O1B C2B 1.21(2) . ?
N1B C2B 1.41(3) . ?
N1B C6B 1.36(3) . ?
N2B H2BA 0.8800 . ?
N2B H2BB 0.8800 . ?
N2B C6B 1.28(3) . ?
N3B C2B 1.40(2) . ?
N3B C4B 1.36(2) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.36(3) . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.35(3) . ?
N1 C2 1.356(10) . ?
N1 C3 1.355(10) . ?
N1 C60 1.507(10) . ?
N2 C14 1.281(11) . ?
N2 C15 1.367(11) . ?
N2 C17 1.526(11) . ?
N3 C30 1.499(10) . ?
N3 C31 1.342(10) . ?
N3 C35 1.339(10) . ?
N4 C44 1.342(11) . ?
N4 C45 1.367(11) . ?
N4 C47 1.454(11) . ?
N5 H5A 0.8855 . ?
N5 H5B 0.8869 . ?
N5 C11 1.377(11) . ?
N6 H6A 0.8829 . ?
N6 H6B 0.8843 . ?
N6 C41 1.372(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.329(11) . ?
C1 C5 1.403(11) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.374(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.423(11) . ?
C5 C6 1.470(11) . ?
C6 C7 1.399(11) . ?
C6 C11 1.417(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.387(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.361(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(13) . ?
C10 C11 1.391(12) . ?
C10 C12 1.530(12) . ?
C12 C13 1.377(13) . ?
C12 C16 1.382(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(13) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.370(13) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(12) . ?
C18 C19 1.372(11) . ?
C18 C23 1.359(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.415(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(11) . ?
C21 C22 1.416(11) . ?
C21 C24 1.470(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.450(11) . ?
C24 C29 1.403(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.344(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.428(11) . ?
C27 C28 1.412(11) . ?
C27 C30 1.463(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(11) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.362(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(11) . ?
C33 C34 1.389(11) . ?
C33 C36 1.504(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.352(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.419(10) . ?
C36 C41 1.410(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.361(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.399(12) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(11) . ?
C40 C41 1.437(11) . ?
C40 C42 1.477(12) . ?
C42 C43 1.385(11) . ?
C42 C46 1.372(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.373(11) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.373(12) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.514(11) . ?
C48 C49 1.399(11) . ?
C48 C53 1.357(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.392(11) . ?
C51 C52 1.367(11) . ?
C51 C54 1.505(11) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.357(11) . ?
C54 C59 1.423(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.426(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.370(11) . ?
C57 C58 1.374(12) . ?
C57 C60 1.517(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(11) . ?
C59 H59 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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 C84 104.1(4) . . ?
O2 S1 O1 109.9(5) . . ?
O2 S1 C84 109.1(4) . . ?
O3 S1 O1 112.4(5) . . ?
O3 S1 O2 113.2(4) . . ?
O3 S1 C84 107.5(4) . . ?
O4 S2 C77 104.8(6) . . ?
O5 S2 O4 108.9(9) . . ?
O5 S2 O6 116.1(8) . . ?
O5 S2 C77 108.9(6) . . ?
O6 S2 O4 109.7(7) . . ?
O6 S2 C77 107.9(4) . . ?
O7 S3 C70 105.7(4) . . ?
O8 S3 O7 112.0(5) . . ?
O8 S3 O9 113.0(5) . . ?
O8 S3 C70 108.4(5) . . ?
O9 S3 O7 112.3(5) . . ?
O9 S3 C70 104.7(4) . . ?
O10 S4 O11 112.4(4) . . ?
O10 S4 O12 114.0(4) . . ?
O10 S4 C64 105.9(4) . . ?
O11 S4 C64 108.0(3) . . ?
O12 S4 O11 111.3(4) . . ?
O12 S4 C64 104.6(4) . . ?
C87 O13 H13A 109.5 . . ?
C80 O14 H14A 109.5 . . ?
C73 O15 H15A 109.5 . . ?
C61 O16 H16A 109.5 . . ?
O16 C61 C62 118.4(8) . . ?
O16 C61 C66 118.9(7) . . ?
C62 C61 C66 122.5(7) . . ?
C61 C62 C63 118.4(7) . . ?
C61 C62 C88 121.0(7) . . ?
C63 C62 C88 120.4(6) . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.8(6) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 S4 120.7(6) . . ?
C63 C64 C65 119.1(7) . . ?
C65 C64 S4 120.1(6) . . ?
C64 C65 H65 118.9 . . ?
C64 C65 C66 122.1(7) . . ?
C66 C65 H65 118.9 . . ?
C61 C66 C65 117.0(7) . . ?
C61 C66 C67 123.4(7) . . ?
C65 C66 C67 119.4(8) . . ?
C66 C67 H67A 109.2 . . ?
C66 C67 H67B 109.2 . . ?
C66 C67 C68 112.2(7) . . ?
H67A C67 H67B 107.9 . . ?
C68 C67 H67A 109.2 . . ?
C68 C67 H67B 109.2 . . ?
C69 C68 C67 120.4(7) . . ?
C73 C68 C67 119.7(8) . . ?
C73 C68 C69 119.8(8) . . ?
C68 C69 H69 121.6 . . ?
C70 C69 C68 116.8(8) . . ?
C70 C69 H69 121.6 . . ?
C69 C70 S3 117.7(7) . . ?
C71 C70 S3 117.5(8) . . ?
C71 C70 C69 124.7(9) . . ?
C70 C71 H71 119.6 . . ?
C70 C71 C72 120.8(9) . . ?
C72 C71 H71 119.6 . . ?
C71 C72 C73 119.0(8) . . ?
C71 C72 C74 121.8(8) . . ?
C73 C72 C74 119.3(8) . . ?
O15 C73 C68 118.8(8) . . ?
O15 C73 C72 122.4(8) . . ?
C72 C73 C68 118.9(8) . . ?
C72 C74 H74A 109.0 . . ?
C72 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 C72 113.1(6) . . ?
C75 C74 H74A 109.0 . . ?
C75 C74 H74B 109.0 . . ?
C76 C75 C74 119.3(7) . . ?
C80 C75 C74 122.8(7) . . ?
C80 C75 C76 117.9(7) . . ?
C75 C76 H76 120.6 . . ?
C77 C76 C75 118.8(9) . . ?
C77 C76 H76 120.6 . . ?
C76 C77 S2 118.9(8) . . ?
C76 C77 C78 121.6(9) . . ?
C78 C77 S2 119.5(7) . . ?
C77 C78 H78 119.5 . . ?
C79 C78 C77 121.1(9) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 C80 118.0(8) . . ?
C78 C79 C81 123.2(8) . . ?
C80 C79 C81 118.8(8) . . ?
O14 C80 C75 119.6(7) . . ?
O14 C80 C79 117.8(7) . . ?
C75 C80 C79 122.4(8) . . ?
C79 C81 H81A 108.5 . . ?
C79 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C82 C81 C79 114.9(8) . . ?
C82 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
C83 C82 C81 120.0(8) . . ?
C87 C82 C81 122.3(7) . . ?
C87 C82 C83 117.7(7) . . ?
C82 C83 H83 120.3 . . ?
C84 C83 C82 119.4(8) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 S1 120.4(7) . . ?
C83 C84 C85 121.8(7) . . ?
C85 C84 S1 117.7(6) . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 119.9(7) . . ?
C86 C85 H85 120.0 . . ?
C85 C86 C88 120.6(8) . . ?
C87 C86 C85 119.0(8) . . ?
C87 C86 C88 120.2(7) . . ?
O13 C87 C82 119.2(8) . . ?
O13 C87 C86 118.6(8) . . ?
C86 C87 C82 122.1(7) . . ?
C62 C88 H88A 109.3 . . ?
C62 C88 H88B 109.3 . . ?
C86 C88 C62 111.5(6) . . ?
C86 C88 H88A 109.3 . . ?
C86 C88 H88B 109.3 . . ?
H88A C88 H88B 108.0 . . ?
C6A N1A C2A 124.9(15) . . ?
H2AA N2A H2AB 120.0 . . ?
C6A N2A H2AA 120.0 . . ?
C6A N2A H2AB 120.0 . . ?
C4A N3A C2A 119.7(13) . . ?
O1A C2A N1A 125.6(16) . . ?
O1A C2A N3A 119.7(16) . . ?
N3A C2A N1A 114.7(14) . . ?
N3A C4A H4A 118.8 . . ?
C5A C4A N3A 122.4(17) . . ?
C5A C4A H4A 118.8 . . ?
C4A C5A H5AA 119.9 . . ?
C4A C5A C6A 120.2(17) . . ?
C6A C5A H5AA 119.9 . . ?
N1A C6A C5A 117.1(15) . . ?
N2A C6A N1A 118.7(17) . . ?
N2A C6A C5A 123.9(15) . . ?
C6B N1B C2B 121(2) . . ?
H2BA N2B H2BB 120.0 . . ?
C6B N2B H2BA 120.0 . . ?
C6B N2B H2BB 120.0 . . ?
C4B N3B C2B 120.5(19) . . ?
O1B C2B N1B 122(2) . . ?
O1B C2B N3B 120(2) . . ?
N3B C2B N1B 117.3(18) . . ?
N3B C4B H4B 120.5 . . ?
C5B C4B N3B 119(2) . . ?
C5B C4B H4B 120.5 . . ?
C4B C5B H5BA 118.3 . . ?
C6B C5B C4B 123(2) . . ?
C6B C5B H5BA 118.3 . . ?
N2B C6B N1B 116(2) . . ?
N2B C6B C5B 126(2) . . ?
C5B C6B N1B 118(2) . . ?
C2 N1 C60 120.1(6) . . ?
C3 N1 C2 119.3(6) . . ?
C3 N1 C60 120.6(6) . . ?
C14 N2 C15 123.8(8) . . ?
C14 N2 C17 119.3(7) . . ?
C15 N2 C17 116.7(7) . . ?
C31 N3 C30 118.5(6) . . ?
C35 N3 C30 120.9(6) . . ?
C35 N3 C31 120.5(7) . . ?
C44 N4 C45 119.3(7) . . ?
C44 N4 C47 121.7(7) . . ?
C45 N4 C47 119.0(7) . . ?
H5A N5 H5B 108.7 . . ?
C11 N5 H5A 109.3 . . ?
C11 N5 H5B 110.8 . . ?
H6A N6 H6B 108.4 . . ?
C41 N6 H6A 109.0 . . ?
C41 N6 H6B 110.2 . . ?
C2 C1 H1 119.3 . . ?
C2 C1 C5 121.5(7) . . ?
C5 C1 H1 119.3 . . ?
N1 C2 H2 119.0 . . ?
C1 C2 N1 121.9(7) . . ?
C1 C2 H2 119.0 . . ?
N1 C3 H3 119.3 . . ?
N1 C3 C4 121.4(7) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(7) . . ?
C5 C4 H4 120.3 . . ?
C1 C5 C4 116.5(7) . . ?
C1 C5 C6 124.2(6) . . ?
C4 C5 C6 119.4(7) . . ?
C7 C6 C5 118.0(7) . . ?
C7 C6 C11 119.8(7) . . ?
C11 C6 C5 122.2(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(8) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(8) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(8) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C12 117.8(7) . . ?
C11 C10 C9 122.5(8) . . ?
C11 C10 C12 119.7(8) . . ?
N5 C11 C6 121.0(7) . . ?
N5 C11 C10 121.7(8) . . ?
C10 C11 C6 117.2(7) . . ?
C13 C12 C10 120.0(8) . . ?
C13 C12 C16 118.5(8) . . ?
C16 C12 C10 121.5(7) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(9) . . ?
C14 C13 H13 120.5 . . ?
N2 C14 C13 120.2(9) . . ?
N2 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N2 C15 H15 121.3 . . ?
N2 C15 C16 117.4(8) . . ?
C16 C15 H15 121.3 . . ?
C12 C16 H16 119.5 . . ?
C15 C16 C12 121.1(8) . . ?
C15 C16 H16 119.5 . . ?
N2 C17 H17A 109.6 . . ?
N2 C17 H17B 109.6 . . ?
N2 C17 C18 110.2(7) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C19 C18 C17 119.2(7) . . ?
C23 C18 C17 120.7(7) . . ?
C23 C18 C19 120.0(7) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(7) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(7) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 116.8(7) . . ?
C20 C21 C24 122.9(7) . . ?
C22 C21 C24 120.2(7) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 120.6(7) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C21 119.4(6) . . ?
C29 C24 C21 122.5(7) . . ?
C29 C24 C25 118.0(7) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.3(7) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 H26 118.0 . . ?
C25 C26 C27 123.9(7) . . ?
C27 C26 H26 118.0 . . ?
C26 C27 C30 121.7(7) . . ?
C28 C27 C26 115.1(7) . . ?
C28 C27 C30 123.1(7) . . ?
C27 C28 H28 118.6 . . ?
C29 C28 C27 122.9(7) . . ?
C29 C28 H28 118.6 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.6(7) . . ?
C28 C29 H29 119.7 . . ?
N3 C30 H30A 109.0 . . ?
N3 C30 H30B 109.0 . . ?
C27 C30 N3 112.8(7) . . ?
C27 C30 H30A 109.0 . . ?
C27 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
N3 C31 H31 120.4 . . ?
N3 C31 C32 119.1(7) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7(7) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C36 120.4(6) . . ?
C34 C33 C32 117.2(7) . . ?
C34 C33 C36 122.4(7) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(8) . . ?
C35 C34 H34 120.4 . . ?
N3 C35 C34 122.2(7) . . ?
N3 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C37 C36 C33 116.5(7) . . ?
C41 C36 C33 122.7(6) . . ?
C41 C36 C37 120.8(7) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.1(7) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 118.9 . . ?
C37 C38 C39 122.2(7) . . ?
C39 C38 H38 118.9 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.1(7) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 C41 121.0(7) . . ?
C39 C40 C42 117.9(7) . . ?
C41 C40 C42 121.1(6) . . ?
N6 C41 C36 121.7(6) . . ?
N6 C41 C40 120.6(7) . . ?
C36 C41 C40 117.3(6) . . ?
C43 C42 C40 119.4(6) . . ?
C46 C42 C40 123.9(7) . . ?
C46 C42 C43 116.5(8) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.5(7) . . ?
C44 C43 H43 119.2 . . ?
N4 C44 C43 120.5(7) . . ?
N4 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
N4 C45 H45 119.8 . . ?
N4 C45 C46 120.4(7) . . ?
C46 C45 H45 119.8 . . ?
C42 C46 C45 121.4(8) . . ?
C42 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
N4 C47 C48 110.7(6) . . ?
H47A C47 H47B 108.1 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
C49 C48 C47 120.0(7) . . ?
C53 C48 C47 121.3(8) . . ?
C53 C48 C49 118.7(7) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 H49 119.8 . . ?
C49 C50 H50 120.1 . . ?
C51 C50 C49 119.7(7) . . ?
C51 C50 H50 120.1 . . ?
C50 C51 C54 119.7(6) . . ?
C52 C51 C50 118.5(7) . . ?
C52 C51 C54 121.9(6) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.8(7) . . ?
C53 C52 H52 119.1 . . ?
C48 C53 C52 120.8(8) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C51 122.0(7) . . ?
C55 C54 C59 119.6(7) . . ?
C59 C54 C51 118.4(7) . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(7) . . ?
C56 C55 H55 119.6 . . ?
C55 C56 H56 120.3 . . ?
C57 C56 C55 119.4(7) . . ?
C57 C56 H56 120.3 . . ?
C56 C57 C58 120.0(7) . . ?
C56 C57 C60 119.6(7) . . ?
C58 C57 C60 120.4(7) . . ?
C57 C58 H58 119.1 . . ?
C57 C58 C59 121.7(7) . . ?
C59 C58 H58 119.1 . . ?
C54 C59 H59 120.8 . . ?
C58 C59 C54 118.4(7) . . ?
C58 C59 H59 120.8 . . ?
N1 C60 C57 110.5(6) . . ?
N1 C60 H60A 109.6 . . ?
N1 C60 H60B 109.6 . . ?
C57 C60 H60A 109.6 . . ?
C57 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?

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 C84 C85 C86 177.6(6) . . . . ?
S2 C77 C78 C79 -179.6(8) . . . . ?
S3 C70 C71 C72 174.8(6) . . . . ?
S4 C64 C65 C66 -177.2(6) . . . . ?
O1 S1 C84 C83 106.6(7) . . . . ?
O1 S1 C84 C85 -69.5(7) . . . . ?
O2 S1 C84 C83 -136.1(6) . . . . ?
O2 S1 C84 C85 47.9(7) . . . . ?
O3 S1 C84 C83 -12.9(8) . . . . ?
O3 S1 C84 C85 171.0(6) . . . . ?
O4 S2 C77 C76 -126.2(8) . . . . ?
O4 S2 C77 C78 54.7(10) . . . . ?
O5 S2 C77 C76 117.4(11) . . . . ?
O5 S2 C77 C78 -61.7(13) . . . . ?
O6 S2 C77 C76 -9.4(11) . . . . ?
O6 S2 C77 C78 171.6(9) . . . . ?
O7 S3 C70 C69 -156.6(7) . . . . ?
O7 S3 C70 C71 27.7(8) . . . . ?
O8 S3 C70 C69 -36.3(8) . . . . ?
O8 S3 C70 C71 148.0(7) . . . . ?
O9 S3 C70 C69 84.6(8) . . . . ?
O9 S3 C70 C71 -91.1(8) . . . . ?
O10 S4 C64 C63 146.4(6) . . . . ?
O10 S4 C64 C65 -37.3(7) . . . . ?
O11 S4 C64 C63 -93.1(6) . . . . ?
O11 S4 C64 C65 83.3(7) . . . . ?
O12 S4 C64 C63 25.6(7) . . . . ?
O12 S4 C64 C65 -158.0(6) . . . . ?
O16 C61 C62 C63 -176.5(7) . . . . ?
O16 C61 C62 C88 8.6(11) . . . . ?
O16 C61 C66 C65 176.2(7) . . . . ?
O16 C61 C66 C67 -9.5(13) . . . . ?
C61 C62 C63 C64 0.9(11) . . . . ?
C61 C62 C88 C86 96.8(9) . . . . ?
C61 C66 C67 C68 -90.6(10) . . . . ?
C62 C61 C66 C65 2.1(12) . . . . ?
C62 C61 C66 C67 176.4(8) . . . . ?
C62 C63 C64 S4 177.0(6) . . . . ?
C62 C63 C64 C65 0.6(11) . . . . ?
C63 C62 C88 C86 -78.0(9) . . . . ?
C63 C64 C65 C66 -0.8(11) . . . . ?
C64 C65 C66 C61 -0.5(12) . . . . ?
C64 C65 C66 C67 -175.0(7) . . . . ?
C65 C66 C67 C68 83.6(10) . . . . ?
C66 C61 C62 C63 -2.3(12) . . . . ?
C66 C61 C62 C88 -177.3(7) . . . . ?
C66 C67 C68 C69 -93.8(9) . . . . ?
C66 C67 C68 C73 83.5(9) . . . . ?
C67 C68 C69 C70 -178.9(7) . . . . ?
C67 C68 C73 O15 0.4(10) . . . . ?
C67 C68 C73 C72 -179.0(6) . . . . ?
C68 C69 C70 S3 -178.1(6) . . . . ?
C68 C69 C70 C71 -2.7(12) . . . . ?
C69 C68 C73 O15 177.7(7) . . . . ?
C69 C68 C73 C72 -1.7(10) . . . . ?
C69 C70 C71 C72 -0.6(13) . . . . ?
C70 C71 C72 C73 2.9(11) . . . . ?
C70 C71 C72 C74 -177.7(7) . . . . ?
C71 C72 C73 O15 179.0(7) . . . . ?
C71 C72 C73 C68 -1.6(10) . . . . ?
C71 C72 C74 C75 92.2(9) . . . . ?
C72 C74 C75 C76 -96.2(9) . . . . ?
C72 C74 C75 C80 84.9(10) . . . . ?
C73 C68 C69 C70 3.8(10) . . . . ?
C73 C72 C74 C75 -88.3(8) . . . . ?
C74 C72 C73 O15 -0.5(10) . . . . ?
C74 C72 C73 C68 178.9(6) . . . . ?
C74 C75 C76 C77 -176.2(8) . . . . ?
C74 C75 C80 O14 0.8(12) . . . . ?
C74 C75 C80 C79 177.1(7) . . . . ?
C75 C76 C77 S2 178.4(7) . . . . ?
C75 C76 C77 C78 -2.6(14) . . . . ?
C76 C75 C80 O14 -178.2(7) . . . . ?
C76 C75 C80 C79 -1.8(12) . . . . ?
C76 C77 C78 C79 1.4(15) . . . . ?
C77 C78 C79 C80 -0.4(14) . . . . ?
C77 C78 C79 C81 178.6(9) . . . . ?
C78 C79 C80 O14 177.0(8) . . . . ?
C78 C79 C80 C75 0.7(12) . . . . ?
C78 C79 C81 C82 100.7(11) . . . . ?
C79 C81 C82 C83 -87.3(10) . . . . ?
C79 C81 C82 C87 93.8(11) . . . . ?
C80 C75 C76 C77 2.7(12) . . . . ?
C80 C79 C81 C82 -80.3(10) . . . . ?
C81 C79 C80 O14 -2.0(11) . . . . ?
C81 C79 C80 C75 -178.4(8) . . . . ?
C81 C82 C83 C84 -179.2(8) . . . . ?
C81 C82 C87 O13 4.2(13) . . . . ?
C81 C82 C87 C86 -177.7(8) . . . . ?
C82 C83 C84 S1 -178.2(6) . . . . ?
C82 C83 C84 C85 -2.3(11) . . . . ?
C83 C82 C87 O13 -174.7(8) . . . . ?
C83 C82 C87 C86 3.4(12) . . . . ?
C83 C84 C85 C86 1.7(11) . . . . ?
C84 C85 C86 C87 1.5(11) . . . . ?
C84 C85 C86 C88 -173.1(7) . . . . ?
C85 C86 C87 O13 174.1(8) . . . . ?
C85 C86 C87 C82 -4.1(12) . . . . ?
C85 C86 C88 C62 83.6(9) . . . . ?
C87 C82 C83 C84 -0.2(11) . . . . ?
C87 C86 C88 C62 -91.0(9) . . . . ?
C88 C62 C63 C64 175.9(7) . . . . ?
C88 C86 C87 O13 -11.2(12) . . . . ?
C88 C86 C87 C82 170.6(8) . . . . ?
N3A C4A C5A C6A -3(3) . . . . ?
C2A N1A C6A N2A 173.7(17) . . . . ?
C2A N1A C6A C5A -12(3) . . . . ?
C2A N3A C4A C5A 1(2) . . . . ?
C4A N3A C2A O1A 179.6(16) . . . . ?
C4A N3A C2A N1A -4(2) . . . . ?
C4A C5A C6A N1A 9(3) . . . . ?
C4A C5A C6A N2A -177.5(16) . . . . ?
C6A N1A C2A O1A -174.0(19) . . . . ?
C6A N1A C2A N3A 10(3) . . . . ?
N3B C4B C5B C6B 2(4) . . . . ?
C2B N1B C6B N2B -173(3) . . . . ?
C2B N1B C6B C5B 4(4) . . . . ?
C2B N3B C4B C5B -4(4) . . . . ?
C4B N3B C2B O1B -177(2) . . . . ?
C4B N3B C2B N1B 5(4) . . . . ?
C4B C5B C6B N1B -3(4) . . . . ?
C4B C5B C6B N2B 175(3) . . . . ?
C6B N1B C2B O1B 177(3) . . . . ?
C6B N1B C2B N3B -6(4) . . . . ?
N1 C3 C4 C5 1.8(11) . . . . ?
N2 C15 C16 C12 0.5(13) . . . . ?
N2 C17 C18 C19 -97.7(9) . . . . ?
N2 C17 C18 C23 79.5(10) . . . . ?
N3 C31 C32 C33 0.2(12) . . . . ?
N4 C45 C46 C42 3.8(12) . . . . ?
N4 C47 C48 C49 -88.1(9) . . . . ?
N4 C47 C48 C53 93.5(9) . . . . ?
C1 C5 C6 C7 135.8(7) . . . . ?
C1 C5 C6 C11 -45.7(10) . . . . ?
C2 N1 C3 C4 -2.7(11) . . . . ?
C2 N1 C60 C57 98.6(8) . . . . ?
C2 C1 C5 C4 0.7(11) . . . . ?
C2 C1 C5 C6 -178.5(7) . . . . ?
C3 N1 C2 C1 2.6(12) . . . . ?
C3 N1 C60 C57 -81.9(9) . . . . ?
C3 C4 C5 C1 -0.8(10) . . . . ?
C3 C4 C5 C6 178.5(7) . . . . ?
C4 C5 C6 C7 -43.4(9) . . . . ?
C4 C5 C6 C11 135.1(7) . . . . ?
C5 C1 C2 N1 -1.7(12) . . . . ?
C5 C6 C7 C8 178.4(7) . . . . ?
C5 C6 C11 N5 1.8(10) . . . . ?
C5 C6 C11 C10 -175.6(6) . . . . ?
C6 C7 C8 C9 -3.4(12) . . . . ?
C7 C6 C11 N5 -179.8(7) . . . . ?
C7 C6 C11 C10 2.9(10) . . . . ?
C7 C8 C9 C10 4.0(12) . . . . ?
C8 C9 C10 C11 -1.1(12) . . . . ?
C8 C9 C10 C12 179.8(7) . . . . ?
C9 C10 C11 N5 -179.7(7) . . . . ?
C9 C10 C11 C6 -2.3(11) . . . . ?
C9 C10 C12 C13 50.5(10) . . . . ?
C9 C10 C12 C16 -129.4(9) . . . . ?
C10 C12 C13 C14 178.7(7) . . . . ?
C10 C12 C16 C15 -179.3(8) . . . . ?
C11 C6 C7 C8 -0.1(11) . . . . ?
C11 C10 C12 C13 -128.6(8) . . . . ?
C11 C10 C12 C16 51.5(10) . . . . ?
C12 C10 C11 N5 -0.6(10) . . . . ?
C12 C10 C11 C6 176.8(6) . . . . ?
C12 C13 C14 N2 0.6(12) . . . . ?
C13 C12 C16 C15 0.8(13) . . . . ?
C14 N2 C15 C16 -1.5(12) . . . . ?
C14 N2 C17 C18 84.6(9) . . . . ?
C15 N2 C14 C13 0.9(12) . . . . ?
C15 N2 C17 C18 -91.5(8) . . . . ?
C16 C12 C13 C14 -1.4(11) . . . . ?
C17 N2 C14 C13 -174.9(7) . . . . ?
C17 N2 C15 C16 174.4(8) . . . . ?
C17 C18 C19 C20 -179.6(7) . . . . ?
C17 C18 C23 C22 -178.2(7) . . . . ?
C18 C19 C20 C21 -4.0(12) . . . . ?
C19 C18 C23 C22 -1.0(12) . . . . ?
C19 C20 C21 C22 2.6(11) . . . . ?
C19 C20 C21 C24 179.6(7) . . . . ?
C20 C21 C22 C23 -0.4(11) . . . . ?
C20 C21 C24 C25 -26.6(10) . . . . ?
C20 C21 C24 C29 157.1(7) . . . . ?
C21 C22 C23 C18 -0.4(12) . . . . ?
C21 C24 C25 C26 -174.5(7) . . . . ?
C21 C24 C29 C28 174.2(7) . . . . ?
C22 C21 C24 C25 150.3(7) . . . . ?
C22 C21 C24 C29 -26.0(10) . . . . ?
C23 C18 C19 C20 3.2(12) . . . . ?
C24 C21 C22 C23 -177.5(7) . . . . ?
C24 C25 C26 C27 0.8(11) . . . . ?
C25 C24 C29 C28 -2.1(10) . . . . ?
C25 C26 C27 C28 -3.3(11) . . . . ?
C25 C26 C27 C30 173.3(7) . . . . ?
C26 C27 C28 C29 3.2(10) . . . . ?
C26 C27 C30 N3 120.4(8) . . . . ?
C27 C28 C29 C24 -0.5(11) . . . . ?
C28 C27 C30 N3 -63.2(9) . . . . ?
C29 C24 C25 C26 2.0(10) . . . . ?
C30 N3 C31 C32 175.0(7) . . . . ?
C30 N3 C35 C34 -174.9(7) . . . . ?
C30 C27 C28 C29 -173.4(7) . . . . ?
C31 N3 C30 C27 -84.8(9) . . . . ?
C31 N3 C35 C34 0.8(12) . . . . ?
C31 C32 C33 C34 0.4(11) . . . . ?
C31 C32 C33 C36 -177.4(7) . . . . ?
C32 C33 C34 C35 -0.4(11) . . . . ?
C32 C33 C36 C37 -42.6(10) . . . . ?
C32 C33 C36 C41 136.5(8) . . . . ?
C33 C34 C35 N3 -0.2(12) . . . . ?
C33 C36 C37 C38 178.9(7) . . . . ?
C33 C36 C41 N6 -1.4(11) . . . . ?
C33 C36 C41 C40 -173.9(7) . . . . ?
C34 C33 C36 C37 139.8(8) . . . . ?
C34 C33 C36 C41 -41.1(11) . . . . ?
C35 N3 C30 C27 91.0(9) . . . . ?
C35 N3 C31 C32 -0.8(11) . . . . ?
C36 C33 C34 C35 177.4(7) . . . . ?
C36 C37 C38 C39 -5.5(12) . . . . ?
C37 C36 C41 N6 177.6(7) . . . . ?
C37 C36 C41 C40 5.2(10) . . . . ?
C37 C38 C39 C40 5.9(12) . . . . ?
C38 C39 C40 C41 -0.5(11) . . . . ?
C38 C39 C40 C42 179.5(7) . . . . ?
C39 C40 C41 N6 -177.4(7) . . . . ?
C39 C40 C41 C36 -4.9(11) . . . . ?
C39 C40 C42 C43 39.9(10) . . . . ?
C39 C40 C42 C46 -136.8(8) . . . . ?
C40 C42 C43 C44 177.6(7) . . . . ?
C40 C42 C46 C45 177.9(7) . . . . ?
C41 C36 C37 C38 -0.2(11) . . . . ?
C41 C40 C42 C43 -140.1(7) . . . . ?
C41 C40 C42 C46 43.2(11) . . . . ?
C42 C40 C41 N6 2.6(11) . . . . ?
C42 C40 C41 C36 175.1(7) . . . . ?
C42 C43 C44 N4 5.0(11) . . . . ?
C43 C42 C46 C45 1.1(11) . . . . ?
C44 N4 C45 C46 -4.4(11) . . . . ?
C44 N4 C47 C48 97.3(8) . . . . ?
C45 N4 C44 C43 0.1(10) . . . . ?
C45 N4 C47 C48 -82.4(9) . . . . ?
C46 C42 C43 C44 -5.5(11) . . . . ?
C47 N4 C44 C43 -179.6(7) . . . . ?
C47 N4 C45 C46 175.3(7) . . . . ?
C47 C48 C49 C50 178.5(7) . . . . ?
C47 C48 C53 C52 -177.5(8) . . . . ?
C48 C49 C50 C51 0.5(11) . . . . ?
C49 C48 C53 C52 4.0(12) . . . . ?
C49 C50 C51 C52 1.0(11) . . . . ?
C49 C50 C51 C54 178.9(7) . . . . ?
C50 C51 C52 C53 0.0(12) . . . . ?
C50 C51 C54 C55 -26.9(11) . . . . ?
C50 C51 C54 C59 152.9(7) . . . . ?
C51 C52 C53 C48 -2.6(13) . . . . ?
C51 C54 C55 C56 -175.5(7) . . . . ?
C51 C54 C59 C58 177.2(7) . . . . ?
C52 C51 C54 C55 150.9(8) . . . . ?
C52 C51 C54 C59 -29.3(11) . . . . ?
C53 C48 C49 C50 -3.0(12) . . . . ?
C54 C51 C52 C53 -177.8(8) . . . . ?
C54 C55 C56 C57 -2.4(12) . . . . ?
C55 C54 C59 C58 -3.0(12) . . . . ?
C55 C56 C57 C58 -1.6(12) . . . . ?
C55 C56 C57 C60 176.0(7) . . . . ?
C56 C57 C58 C59 3.3(12) . . . . ?
C56 C57 C60 N1 102.9(8) . . . . ?
C57 C58 C59 C54 -1.0(12) . . . . ?
C58 C57 C60 N1 -79.4(9) . . . . ?
C59 C54 C55 C56 4.7(11) . . . . ?
C60 N1 C2 C1 -177.9(7) . . . . ?
C60 N1 C3 C4 177.8(7) . . . . ?
C60 C57 C58 C59 -174.3(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.980 -0.940 1102.0 418.8 '42 H2O'

_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
;
####################################################################### 
# 
# 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_1-sc4h-5F-CTS
_database_code_depnum_ccdc_archive 'CCDC 2253873'
loop_
_audit_author_name
_audit_author_address
'Shuqin Qin'
;Jinan University
China
;
_audit_update_record             
;
2023-04-04 deposited with the CCDC.	2023-11-17 downloaded from the CCDC.
;
_audit_creation_date             2023-03-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C28 H20 O16 S4), 3(C4 H4 F N3 O), 1.75(C60 H50 N6)'
_chemical_formula_sum            'C173 H139.50 F3 N19.50 O35 S8'
_chemical_formula_weight         3365.01
_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'
F F 0.0727 0.0534 '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      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                   17.5343(2)
_cell_length_b                   18.0124(2)
_cell_length_c                   38.1267(3)
_cell_angle_alpha                84.4770(10)
_cell_angle_beta                 79.2180(10)
_cell_angle_gamma                66.3020(10)
_cell_volume                     10828.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45782
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.3600
_cell_measurement_theta_min      2.7040
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3498
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            107386
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         2.360
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 117.00   0.50    2.00    --   42.30  77.00 -90.00   56
  2  ω     -2.00  71.00   0.50    2.00    --   42.30 -57.00-180.00  146
  3  ω     81.00 131.00   0.50    2.00    --   42.30  77.00-120.00  100
  4  ω     31.00  58.00   0.50    2.00    --   42.30  38.00 150.00   54
  5  ω    -25.00  73.00   0.50    2.00    --   42.30 -57.00   0.00  196
  6  ω    -29.00  82.00   0.50    2.00    --   42.30 -82.00-180.00  222
  7  ω     69.00 115.00   0.50    2.00    --   42.30  38.00 150.00   92
  8  ω      0.00  26.00   0.50    2.00    --   42.30  38.00 150.00   52
  9  ω    -33.00  73.00   0.50    2.00    --   42.30 -82.00 -30.00  212
 10  ω     92.00 191.00   0.50    5.00    --  101.60 -12.00 120.00  198
 11  ω     12.00  66.00   0.50    5.00    --  101.60 -12.00 120.00  108
 12  ω     81.00 152.00   0.50    5.00    --  101.60  77.00-150.00  142
 13  ω     67.00 108.00   0.50    5.00    --  101.60 -82.00 -60.00   82
 14  ω     48.00 129.00   0.50    5.00    --  101.60 -82.00-180.00  162
 15  ω     74.00 143.00   0.50    5.00    --  101.60 -82.00 -90.00  138
 16  ω     12.00 110.00   0.50    5.00    --  101.60 -64.00  60.00  196
 17  ω     24.00  50.00   0.50    5.00    --  101.60 -82.00 120.00   52
 18  ω     23.00 187.00   0.50    5.00    --  101.60  25.00  30.00  328
 19  ω     13.00 144.00   0.50    5.00    --  101.60 -82.00  60.00  262
 20  ω     71.00 132.00   0.50    5.00    --  101.60 -82.00-120.00  122
 21  ω     17.00  73.00   0.50    5.00    --  101.60 -77.00-150.00  112
 22  ω     73.00 100.00   0.50    5.00    --  101.60 -82.00 120.00   54
 23  ω    134.00 159.00   0.50    5.00    --  101.60 -25.00  60.00   50
 24  ω     39.00 102.00   0.50    5.00    --  101.60 -82.00   0.00  126
 25  ω     12.00 116.00   0.50    5.00    --  101.60 -25.00  60.00  208
 26  ω     24.00  58.00   0.50    5.00    --  101.60 -82.00-120.00   68
 27  ω     45.00 142.00   0.50    5.00    --  101.60 -38.00-120.00  194
 28  ω     92.00 143.00   0.50    5.00    --  101.60 -82.00 150.00  102
 29  ω     17.00  42.00   0.50    5.00    --  101.60 -38.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB 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      -0.0131399000
_diffrn_orient_matrix_UB_12      -0.0741680000
_diffrn_orient_matrix_UB_13      -0.0102772000
_diffrn_orient_matrix_UB_21      -0.0235698000
_diffrn_orient_matrix_UB_22      0.0422885000
_diffrn_orient_matrix_UB_23      -0.0358135000
_diffrn_orient_matrix_UB_31      0.0934293000
_diffrn_orient_matrix_UB_32      -0.0379456000
_diffrn_orient_matrix_UB_33      -0.0174522000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode 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                28782
_reflns_number_total             37849
_reflns_odcompleteness_completeness 98.92
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.785
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2275
_refine_ls_number_reflns         37849
_refine_ls_number_restraints     807
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.1251
_refine_ls_restrained_S_all      1.769
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3922
_refine_ls_wR_factor_ref         0.4141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 S5A-O19A \\sim S5-O17
 with sigma of 0.02
 O18A-C92 \\sim O19-C92
 with sigma of 0.04
 S5A-O18A \\sim S5-O19
 with sigma of 0.02
 O19A-O17A \\sim O17-O18
 with sigma of 0.04
 S5A-C92 \\sim S5-C92
 with sigma of 0.02
 S5A-O17A \\sim S5-O18
 with sigma of 0.02
 O19A-C92 \\sim O17-C92
 with sigma of 0.04
 O18A-O17A \\sim O19-O18
 with sigma of 0.04
 C92-O17A \\sim C92-O18
 with sigma of 0.04
 O19A-O18A \\sim O17-O19
 with sigma of 0.04
 S1-O2 \\sim S1A-O2A
 with sigma of 0.02
 O1-O3 \\sim O33-O3A
 with sigma of 0.04
 S1-C64 \\sim S1A-C64
 with sigma of 0.02
 S1-O1 \\sim S1A-O33
 with sigma of 0.02
 O1-O2 \\sim O33-O2A
 with sigma of 0.04
 O3-O2 \\sim O3A-O2A
 with sigma of 0.04
 C64-O1 \\sim C64-O33
 with sigma of 0.04
 C64-O3 \\sim C64-O3A
 with sigma of 0.04
 S1-O3 \\sim S1A-O3A
 with sigma of 0.02
 C64-O2 \\sim C64-O2A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
N7 \\sim N9 \\sim N8 \\sim C117 \\sim C121 \\sim C120 \\sim C119 \\sim C118
\\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128
\\sim C129 \\sim C130 \\sim C132 \\sim C131 \\sim C133 \\sim C134 \\sim C139
\\sim C138 \\sim C137 \\sim C136 \\sim C135 \\sim C140 \\sim C145 \\sim C144
\\sim C143 \\sim C141 \\sim C142: within 2A with sigma of 0.0003 and sigma for
terminal atoms of 0.0006 within 2A
Uanis(O18) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C92)
\\sim Ueq: with sigma of 0.0004 and sigma for terminal atoms of 0.0008
Uanis(C142) \\sim Ueq, Uanis(N8) \\sim Ueq, Uanis(C131) \\sim Ueq, Uanis(C130)
\\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C132) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C134) \\sim Ueq, Uanis(C128) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C135) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C138) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C123) \\sim Ueq,
Uanis(C137) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(N9)
\\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C145) \\sim Ueq, Uanis(C141) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C144) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C117) \\sim Ueq, Uanis(C143) \\sim Ueq, Uanis(N7) \\sim Ueq: with sigma
of 0.0005 and sigma for terminal atoms of 0.001
Uanis(O18) = Uanis(O17) = Uanis(O19) = Uanis(S5)
Uanis(C64) = Uanis(S1) = Uanis(O1) = Uanis(O2) = Uanis(O3) = Uanis(C63)
Uanis(S1A) = Uanis(O2A) = Uanis(O3A) = Uanis(O33) = Uanis(C64) = Uanis(C65)
4. Rigid body (RIGU) restrains
 N7, N9, N8, C117, C121, C120, C119, C118, C122, C123, C124, C125, C126, C127,
 C128, C129, C130, C132, C131, C133, C134, C139, C138, C137, C136, C135, C140,
 C145, C144, C143, C141, C142
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S5A, O19A, O17A, O18A, C92
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 S1A, O3A, O2A, O33, C64, C65, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 S1, O3, O2, O1, C62, C63, C64
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.004
 N7, C117, C121, C120, C119, C118, C122, C126, C127
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N7, N9, N8, C117, C121, C120, C119, C118, C122, C123, C124, C125, C126, C127,
 C128, C129, C130, C132, C131, C133, C134, C139, C138, C137, C136, C135, C140,
 C145, C144, C143, C141, C142
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.003
5. Others
 Sof(S5)=Sof(O19)=Sof(O17)=Sof(O18)=1-FVAR(1)
 Sof(S5A)=Sof(O19A)=Sof(O17A)=Sof(O18A)=FVAR(1)
 Sof(S1A)=Sof(O3A)=Sof(O2A)=Sof(O33)=1-FVAR(2)
 Sof(S1)=Sof(O3)=Sof(O2)=Sof(O1)=FVAR(2)
 Fixed Sof: N9(0.5) H9A(0.5) H9B(0.5) N8(0.5) C120(0.5) H120(0.5) C121(0.5)
 H121(0.5) N7(0.5) C117(0.5) H117(0.5) C118(0.5) H118(0.5) C119(0.5) C122(0.5)
 C123(0.5) C124(0.5) C125(0.5) H125(0.5) C126(0.5) H126(0.5) C127(0.5)
 H127(0.5) C128(0.5) C129(0.5) H129(0.5) C130(0.5) H130(0.5) C132(0.5)
 H132(0.5) C131(0.5) H131(0.5) C133(0.5) H13B(0.5) H13C(0.5) C134(0.5)
 C139(0.5) H139(0.5) C138(0.5) H138(0.5) C137(0.5) C136(0.5) H136(0.5)
 C135(0.5) H135(0.5) C140(0.5) C145(0.5) H145(0.5) C144(0.5) H144(0.5)
 C143(0.5) C141(0.5) H141(0.5) C142(0.5) H142(0.5) C146(0.5) H14B(0.5) H14C(0.5)
6.a Rotating group:
 N6(H6A,H6B), N5(H5A,H5B), N9(H9A,H9B), N12(H12A,H12B)
6.b Secondary CH2 refined with riding coordinates:
 C67(H67A,H67B), C74(H74A,H74B), C81(H81A,H81B), C88(H88A,H88B), C95(H95A,
 H95B), C116(H11A,H11B), C109(H10A,H10B), C102(H10C,H10D), C17(H17A,H17B),
 C30(H30A,H30B), C47(H47A,H47B), C60(H60A,H60B), C133(H13B,H13C), C164(H16B,
 H16C), C147(H14D,H14E), C146(H14B,H14C)
6.c Aromatic/amide H refined with riding coordinates:
 C63(H63), C65(H65), C69(H69), C71(H71), C76(H76), C78(H78), C83(H83),
 C85(H85), C99(H99), C93(H93), C101(H101), C106(H106), C108(H108), C91(H91),
 C113(H113), C115(H115), N3A(H3A), C4A(H4A), N2B(H2B), C4B(H4B), N2C(H2C),
 C4C(H4C), C15(H15), C16(H16), C13(H13), C14(H14), C1(H1), C2(H2), C3(H3),
 C4(H4), C39(H39), C8(H8), C9(H9), C19(H19), C20(H20), C22(H22), C23(H23),
 C25(H25), C26(H26), C28(H28), C29(H29), C31(H31), C32(H32), C35(H35), C37(H37),
  C38(H38), C43(H43), C44(H44), C45(H45), C46(H46), C53(H53), C52(H52),
 C50(H50), C49(H49), C59(H59), C58(H58), C56(H56), C55(H55), C7(H7), C120(H120),
  C121(H121), C117(H117), C118(H118), C125(H125), C126(H126), C127(H127),
 C129(H129), C130(H130), C132(H132), C131(H131), C139(H139), C138(H138),
 C136(H136), C135(H135), C145(H145), C144(H144), C141(H141), C142(H142),
 C172(H172), C173(H173), C175(H175), C176(H176), C169(H169), C170(H170),
 C166(H166), C167(H167), C162(H162), C163(H163), C160(H160), C161(H161),
 C156(H156), C157(H157), C158(H158), C149(H149), C148(H148), C151(H151),
 C152(H152), C34(H34)
6.d Fitted hexagon refined as free rotating group:
 N2(C15,C16,C12,C13,C14), C120(C121,N7,C117,C118,C119)
6.e Tetrahedral OH refined with riding coordinates:
 O15(H15A), O13(H13A), O32(H32A), O29(H29A), O30(H30)
6.f X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N3B(H3BA,H3BB), N3C(H3CA,H3CB)
6.g Idealised tetrahedral OH refined as rotating group:
 O14(H14A), O16(H16A), O31(H31A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
S4 S 0.54856(19) 0.07361(12) 0.13278(6) 0.1090(7) Uani 1 1 d . . . . .
S3 S 0.71069(8) -0.38478(10) 0.18616(5) 0.0762(4) Uani 1 1 d . . . . .
S2 S 0.38759(13) -0.52788(12) 0.13346(6) 0.1023(7) Uani 1 1 d . . . . .
S1 S 0.3876(4) -0.1469(4) 0.03729(9) 0.1241(10) Uani 0.580(4) 1 d D . P A 1
S1A S 0.3390(6) -0.1113(5) 0.03331(14) 0.1241(10) Uani 0.420(4) 1 d D . P A 2
O14 O 0.2700(2) -0.22751(19) 0.21284(9) 0.0578(8) Uani 1 1 d . . . . .
H14A H 0.233881 -0.187977 0.203559 0.087 Uiso 1 1 calc R U . . .
O16 O 0.3095(2) -0.0615(2) 0.21409(9) 0.0630(8) Uani 1 1 d . . . . .
H16A H 0.330450 -0.096490 0.229606 0.095 Uiso 1 1 calc R U . . .
O15 O 0.3671(2) -0.1909(2) 0.25582(12) 0.0788(12) Uani 1 1 d . . . . .
H15A H 0.327818 -0.193959 0.247170 0.118 Uiso 1 1 calc R U . . .
O12 O 0.5592(5) 0.0570(4) 0.09669(16) 0.131(2) Uani 1 1 d . . . . .
O11 O 0.5094(6) 0.1579(4) 0.1398(3) 0.184(4) Uani 1 1 d . . . . .
O10 O 0.6257(6) 0.0377(5) 0.14556(18) 0.143(3) Uani 1 1 d . . . . .
O8 O 0.7424(3) -0.3331(3) 0.16158(12) 0.0974(15) Uani 1 1 d . . . . .
O9 O 0.7538(2) -0.4078(3) 0.21671(13) 0.0841(12) Uani 1 1 d . . . . .
O7 O 0.7119(3) -0.4555(4) 0.1705(2) 0.132(2) Uani 1 1 d . . . . .
O6 O 0.4519(6) -0.5901(3) 0.1553(2) 0.153(3) Uani 1 1 d . . . . .
O3A O 0.3526(11) -0.1908(10) 0.0222(3) 0.1241(10) Uani 0.420(4) 1 d D . P A 2
O5 O 0.3159(4) -0.5477(4) 0.13746(19) 0.131(2) Uani 1 1 d . . . . .
O4 O 0.4260(4) -0.5185(4) 0.09842(15) 0.1094(18) Uani 1 1 d . . . . .
O13 O 0.1870(3) -0.0784(2) 0.18411(10) 0.0778(11) Uani 1 1 d . . . . .
H13A H 0.153934 -0.102537 0.187588 0.117 Uiso 1 1 calc R U . . .
O3 O 0.4149(8) -0.2342(8) 0.0325(2) 0.1241(10) Uani 0.580(4) 1 d D . P A 1
O2 O 0.3339(8) -0.1110(8) 0.0113(2) 0.1241(10) Uani 0.580(4) 1 d D . P A 1
O2A O 0.2691(10) -0.0522(10) 0.0193(3) 0.1241(10) Uani 0.420(4) 1 d D . P A 2
O1 O 0.4550(8) -0.1221(8) 0.0373(2) 0.1241(10) Uani 0.580(4) 1 d D . P A 1
O33 O 0.4077(11) -0.0850(11) 0.0277(3) 0.1241(10) Uani 0.420(4) 1 d D . P A 2
C61 C 0.2305(5) -0.0910(4) 0.14978(17) 0.0812(17) Uani 1 1 d . . . . .
C62 C 0.2667(6) -0.0368(4) 0.13427(17) 0.095(2) Uani 1 1 d . . . . .
C63 C 0.3109(7) -0.0535(7) 0.09893(18) 0.1241(10) Uani 1 1 d . . . . .
H63 H 0.335996 -0.017914 0.087199 0.149 Uiso 1 1 calc R U . . .
C64 C 0.3188(7) -0.1198(7) 0.08106(19) 0.1241(10) Uani 1 1 d D . . . .
C65 C 0.2781(7) -0.1677(7) 0.09645(18) 0.1241(10) Uani 1 1 d . . . . .
H65 H 0.279401 -0.209777 0.082808 0.149 Uiso 1 1 calc R U . . .
C66 C 0.2346(5) -0.1582(4) 0.13129(15) 0.0822(16) Uani 1 1 d . . . . .
C67 C 0.1972(4) -0.2163(4) 0.14917(16) 0.0747(15) Uani 1 1 d . . . . .
H67A H 0.168864 -0.230059 0.132158 0.090 Uiso 1 1 calc R U . . .
H67B H 0.153897 -0.189654 0.169757 0.090 Uiso 1 1 calc R U . . .
C68 C 0.2631(3) -0.2942(3) 0.16220(14) 0.0631(12) Uani 1 1 d . . . . .
C69 C 0.2941(4) -0.3669(4) 0.14441(15) 0.0738(15) Uani 1 1 d . . . . .
H69 H 0.270949 -0.369188 0.124120 0.089 Uiso 1 1 calc R U . . .
C70 C 0.3565(4) -0.4350(4) 0.15492(18) 0.0765(17) Uani 1 1 d . . . . .
C71 C 0.3913(3) -0.4316(3) 0.18385(16) 0.0652(13) Uani 1 1 d . . . . .
H71 H 0.436245 -0.478705 0.190543 0.078 Uiso 1 1 calc R U . . .
C72 C 0.3641(3) -0.3632(3) 0.20344(14) 0.0549(11) Uani 1 1 d . . . . .
C73 C 0.2975(3) -0.2930(3) 0.19204(13) 0.0524(10) Uani 1 1 d . . . . .
C74 C 0.4013(3) -0.3600(3) 0.23571(17) 0.0632(13) Uani 1 1 d . . . . .
H74A H 0.430777 -0.415979 0.244654 0.076 Uiso 1 1 calc R U . . .
H74B H 0.355101 -0.330555 0.254869 0.076 Uiso 1 1 calc R U . . .
C75 C 0.4639(3) -0.3180(3) 0.22732(15) 0.0567(11) Uani 1 1 d . . . . .
C76 C 0.5462(3) -0.3611(3) 0.21042(15) 0.0590(11) Uani 1 1 d . . . . .
H76 H 0.562402 -0.415707 0.204047 0.071 Uiso 1 1 calc R U . . .
C77 C 0.6046(3) -0.3259(3) 0.20278(14) 0.0589(11) Uani 1 1 d . . . . .
C78 C 0.5817(3) -0.2458(3) 0.21148(14) 0.0564(11) Uani 1 1 d . . . . .
H78 H 0.621721 -0.221553 0.205680 0.068 Uiso 1 1 calc R U . . .
C79 C 0.5011(3) -0.2012(3) 0.22852(13) 0.0518(10) Uani 1 1 d . . . . .
C80 C 0.4429(3) -0.2388(3) 0.23711(15) 0.0596(12) Uani 1 1 d . . . . .
C81 C 0.4757(4) -0.1126(3) 0.23718(15) 0.0665(13) Uani 1 1 d . . . . .
H81A H 0.428939 -0.097552 0.257691 0.080 Uiso 1 1 calc R U . . .
H81B H 0.524184 -0.106199 0.244266 0.080 Uiso 1 1 calc R U . . .
C82 C 0.4482(4) -0.0563(3) 0.20597(14) 0.0677(15) Uani 1 1 d . . . . .
C83 C 0.5025(5) -0.0228(3) 0.18615(16) 0.0806(18) Uani 1 1 d . . . . .
H83 H 0.556726 -0.036124 0.192245 0.097 Uiso 1 1 calc R U . . .
C84 C 0.4773(6) 0.0307(4) 0.15716(18) 0.0840(19) Uani 1 1 d . . . . .
C85 C 0.4022(6) 0.0490(4) 0.14760(17) 0.087(2) Uani 1 1 d . . . . .
H85 H 0.387637 0.085028 0.127760 0.105 Uiso 1 1 calc R U . . .
C86 C 0.3438(5) 0.0174(3) 0.16565(16) 0.0801(18) Uani 1 1 d . . . . .
C87 C 0.3689(4) -0.0352(3) 0.19602(14) 0.0667(14) Uani 1 1 d . . . . .
C88 C 0.2630(5) 0.0330(4) 0.15349(18) 0.091(2) Uani 1 1 d . . . . .
H88A H 0.248921 0.081603 0.137467 0.109 Uiso 1 1 calc R U . . .
H88B H 0.217435 0.044610 0.174455 0.109 Uiso 1 1 calc R U . . .
S7 S 0.05822(6) -0.53067(6) 0.37011(3) 0.0489(3) Uani 1 1 d . . . . .
S5A S -0.04319(16) 0.21459(14) 0.32276(15) 0.0673(12) Uani 0.743(13) 1 d D . P
B 1
S8 S -0.24551(7) -0.07322(8) 0.32885(4) 0.0713(4) Uani 1 1 d . . . . .
S6 S 0.12308(7) -0.17903(9) 0.44930(3) 0.0627(3) Uani 1 1 d . . . . .
S5 S -0.0243(7) 0.2040(5) 0.3344(2) 0.059(2) Uani 0.257(13) 1 d D . P B 2
O27 O -0.3102(2) -0.0465(3) 0.30651(16) 0.1042(17) Uani 1 1 d . . . . .
O26 O -0.2508(3) -0.1412(3) 0.35139(15) 0.1000(15) Uani 1 1 d . . . . .
O28 O -0.2468(3) -0.0083(3) 0.34793(17) 0.1089(18) Uani 1 1 d . . . . .
O23 O 0.0385(2) -0.50384(19) 0.40672(9) 0.0573(8) Uani 1 1 d . . . . .
O25 O -0.0135(2) -0.5360(2) 0.35829(10) 0.0639(9) Uani 1 1 d . . . . .
O24 O 0.1338(2) -0.60401(18) 0.36455(9) 0.0588(8) Uani 1 1 d . . . . .
O31 O 0.16546(17) -0.29867(16) 0.27613(7) 0.0422(6) Uani 1 1 d . . . . .
H31A H 0.193839 -0.280775 0.285735 0.063 Uiso 1 1 calc R U . . .
O32 O 0.07764(19) -0.19014(18) 0.22903(9) 0.0550(7) Uani 1 1 d . . . . .
H32A H 0.102966 -0.240695 0.230880 0.082 Uiso 1 1 calc R U . . .
O29 O 0.15428(18) -0.11007(17) 0.26398(8) 0.0496(7) Uani 1 1 d . . . . .
H29A H 0.162414 -0.148162 0.279252 0.074 Uiso 1 1 calc R U . . .
O19A O -0.1318(4) 0.2332(4) 0.3233(2) 0.0678(16) Uani 0.743(13) 1 d D . P B 1
O19 O -0.1124(13) 0.2378(14) 0.3239(6) 0.059(2) Uani 0.257(13) 1 d D U P B 2
O17A O -0.0135(5) 0.2667(3) 0.2968(3) 0.100(3) Uani 0.743(13) 1 d D . P B 1
O17 O 0.0144(10) 0.2541(9) 0.3157(4) 0.059(2) Uani 0.257(13) 1 d D U P B 2
O18A O -0.0247(5) 0.2156(4) 0.3592(3) 0.096(2) Uani 0.743(13) 1 d D . P B 1
O18 O -0.0252(11) 0.1906(11) 0.3728(3) 0.059(2) Uani 0.257(13) 1 d D U P B 2
O20 O 0.0766(3) -0.0915(4) 0.45397(14) 0.116(2) Uani 1 1 d . . . . .
O21 O 0.1946(2) -0.2098(2) 0.46774(9) 0.0604(8) Uani 1 1 d . . . . .
O22 O 0.0714(3) -0.2245(5) 0.45938(12) 0.116(2) Uani 1 1 d . . . . .
O30 O 0.2552(2) -0.2307(2) 0.29640(8) 0.0615(8) Uani 1 1 d . . . . .
H30 H 0.278305 -0.280679 0.292612 0.092 Uiso 1 1 calc R U . . .
C98 C 0.2219(2) -0.2834(2) 0.35360(11) 0.0418(8) Uani 1 1 d . . . . .
C99 C 0.1867(2) -0.2683(3) 0.38953(11) 0.0456(9) Uani 1 1 d . . . . .
H99 H 0.178960 -0.310755 0.404578 0.055 Uiso 1 1 calc R U . . .
C95 C 0.2148(3) -0.0703(3) 0.32195(14) 0.0567(11) Uani 1 1 d . . . . .
H95A H 0.231197 -0.037690 0.336221 0.068 Uiso 1 1 calc R U . . .
H95B H 0.261190 -0.091997 0.301647 0.068 Uiso 1 1 calc R U . . .
C97 C 0.2299(3) -0.2190(3) 0.33117(12) 0.0469(9) Uani 1 1 d . . . . .
C96 C 0.2073(3) -0.1418(3) 0.34521(13) 0.0519(10) Uani 1 1 d . . . . .
C93 C 0.0888(3) 0.0618(3) 0.32155(15) 0.0617(12) Uani 1 1 d . . . . .
H93 H 0.107452 0.079462 0.339775 0.074 Uiso 1 1 calc R U . . .
C94 C 0.1373(3) -0.0152(3) 0.30733(13) 0.0523(10) Uani 1 1 d . . . . .
C92 C 0.0160(3) 0.1119(3) 0.31009(13) 0.0592(11) Uani 1 1 d D U . . .
C101 C 0.1740(3) -0.1295(3) 0.38104(13) 0.0518(10) Uani 1 1 d . . . . .
H101 H 0.158316 -0.077845 0.390841 0.062 Uiso 1 1 calc R U . . .
C105 C 0.0664(2) -0.3591(2) 0.29339(11) 0.0405(8) Uani 1 1 d . . . . .
C106 C 0.0414(2) -0.4138(2) 0.31550(11) 0.0435(9) Uani 1 1 d . . . . .
H106 H -0.005700 -0.423297 0.311364 0.052 Uiso 1 1 calc R U . . .
C107 C 0.0826(2) -0.4548(2) 0.34318(11) 0.0436(9) Uani 1 1 d . . . . .
C108 C 0.1492(2) -0.4384(2) 0.35061(11) 0.0449(9) Uani 1 1 d . . . . .
H108 H 0.175574 -0.464251 0.370592 0.054 Uiso 1 1 calc R U . . .
C91 C -0.0135(3) 0.0861(3) 0.28441(18) 0.0677(14) Uani 1 1 d . . . . .
H91 H -0.065657 0.120598 0.277225 0.081 Uiso 1 1 calc R U . . .
C116 C -0.0016(3) -0.0199(3) 0.24263(16) 0.0597(12) Uani 1 1 d . . . . .
H11A H 0.044463 -0.045178 0.222674 0.072 Uiso 1 1 calc R U . . .
H11B H -0.045921 0.026814 0.232655 0.072 Uiso 1 1 calc R U . . .
C112 C -0.0383(3) -0.0808(3) 0.25841(14) 0.0528(10) Uani 1 1 d . . . . .
C113 C -0.1155(3) -0.0543(3) 0.28207(15) 0.0568(11) Uani 1 1 d . . . . .
H113 H -0.145827 0.001873 0.286489 0.068 Uiso 1 1 calc R U . . .
C89 C 0.1088(3) -0.0392(2) 0.28023(12) 0.0463(9) Uani 1 1 d . . . . .
C90 C 0.0321(3) 0.0103(3) 0.26874(14) 0.0544(11) Uani 1 1 d . . . . .
C114 C -0.1475(3) -0.1098(3) 0.29896(14) 0.0539(11) Uani 1 1 d . . . . .
C115 C -0.1051(2) -0.1924(3) 0.29294(13) 0.0491(10) Uani 1 1 d . . . . .
H115 H -0.128307 -0.229392 0.304701 0.059 Uiso 1 1 calc R U . . .
C110 C -0.0284(3) -0.2209(3) 0.26959(12) 0.0473(9) Uani 1 1 d . . . . .
C109 C 0.0180(3) -0.3116(2) 0.26388(12) 0.0459(9) Uani 1 1 d . . . . .
H10A H -0.023575 -0.334213 0.261280 0.055 Uiso 1 1 calc R U . . .
H10B H 0.058108 -0.320076 0.241152 0.055 Uiso 1 1 calc R U . . .
C111 C 0.0041(3) -0.1654(3) 0.25265(12) 0.0475(9) Uani 1 1 d . . . . .
C100 C 0.1632(3) -0.1941(3) 0.40342(12) 0.0521(10) Uani 1 1 d . . . . .
C103 C 0.1772(2) -0.3847(2) 0.32918(11) 0.0403(8) Uani 1 1 d . . . . .
C104 C 0.1385(2) -0.3478(2) 0.29976(10) 0.0389(8) Uani 1 1 d . . . . .
C102 C 0.2485(2) -0.3662(3) 0.33869(11) 0.0434(8) Uani 1 1 d . . . . .
H10C H 0.276109 -0.407501 0.356404 0.052 Uiso 1 1 calc R U . . .
H10D H 0.291175 -0.371685 0.316956 0.052 Uiso 1 1 calc R U . . .
F1A F 0.4879(2) -0.1228(2) 0.44385(11) 0.0908(11) Uani 1 1 d . . . . .
O1A O 0.39583(19) -0.36070(19) 0.42365(9) 0.0556(7) Uani 1 1 d . . . . .
N1A N 0.6032(2) -0.2628(2) 0.41114(11) 0.0560(9) Uani 1 1 d . . . . .
H1AA H 0.639183 -0.308297 0.401000 0.067 Uiso 1 1 calc R U . . .
H1AB H 0.620350 -0.224556 0.414246 0.067 Uiso 1 1 calc R U . . .
N2A N 0.4969(2) -0.3098(2) 0.41699(10) 0.0482(8) Uani 1 1 d . . . . .
N3A N 0.3585(2) -0.2321(2) 0.44218(10) 0.0536(9) Uani 1 1 d . . . . .
H3A H 0.305020 -0.224754 0.448268 0.064 Uiso 1 1 calc R U . . .
C3A C 0.4147(3) -0.3050(3) 0.42734(12) 0.0493(10) Uani 1 1 d . . . . .
C2A C 0.5235(3) -0.2518(3) 0.42166(12) 0.0521(10) Uani 1 1 d . . . . .
C1A C 0.4618(3) -0.1806(3) 0.43883(14) 0.0605(12) Uani 1 1 d . . . . .
C4A C 0.3813(3) -0.1717(3) 0.44780(14) 0.0605(12) Uani 1 1 d . . . . .
H4A H 0.340179 -0.122735 0.458143 0.073 Uiso 1 1 calc R U . . .
F1B F 0.64745(18) -0.66312(16) 0.37323(9) 0.0685(7) Uani 1 1 d . . . . .
O1B O 0.70741(19) -0.3953(2) 0.37115(9) 0.0567(7) Uani 1 1 d . . . . .
N3B N 0.5281(2) -0.5269(2) 0.40736(10) 0.0516(8) Uani 1 1 d . . . . .
H3BA H 0.489765 -0.483334 0.418265 0.062 Uiso 1 1 calc R U . . .
H3BB H 0.518331 -0.571219 0.407866 0.062 Uiso 1 1 calc R U . . .
N2B N 0.7478(2) -0.5232(2) 0.35318(11) 0.0568(9) Uani 1 1 d . . . . .
H2B H 0.794164 -0.520742 0.340536 0.068 Uiso 1 1 calc R U . . .
N1B N 0.6165(2) -0.4585(2) 0.38920(10) 0.0483(8) Uani 1 1 d . . . . .
C3B C 0.6898(3) -0.4555(3) 0.37155(12) 0.0499(10) Uani 1 1 d . . . . .
C4B C 0.7359(3) -0.5934(3) 0.35389(14) 0.0566(11) Uani 1 1 d . . . . .
H4B H 0.777418 -0.639600 0.341597 0.068 Uiso 1 1 calc R U . . .
C1B C 0.6643(3) -0.5957(3) 0.37230(13) 0.0541(10) Uani 1 1 d . . . . .
C2B C 0.6014(2) -0.5256(2) 0.39002(11) 0.0440(9) Uani 1 1 d . . . . .
F1C F 0.1357(2) -0.4782(3) 0.46143(10) 0.0860(10) Uani 1 1 d . . . . .
O1C O 0.4495(2) -0.6358(2) 0.39493(10) 0.0636(8) Uani 1 1 d . . . . .
N3C N 0.2560(3) -0.4152(3) 0.45496(11) 0.0624(10) Uani 1 1 d . . . . .
H3CA H 0.294560 -0.394760 0.453259 0.075 Uiso 1 1 calc R U . . .
H3CB H 0.204442 -0.388364 0.465986 0.075 Uiso 1 1 calc R U . . .
N1C N 0.3547(3) -0.5247(3) 0.42446(12) 0.0600(10) Uani 1 1 d . . . . .
N2C N 0.3149(3) -0.6278(3) 0.41137(13) 0.0691(11) Uani 1 1 d . . . . .
H2C H 0.328932 -0.674166 0.401099 0.083 Uiso 1 1 calc R U . . .
C3C C 0.3757(3) -0.5966(3) 0.41018(14) 0.0581(11) Uani 1 1 d . . . . .
C2C C 0.2753(3) -0.4847(3) 0.44122(12) 0.0550(11) Uani 1 1 d . . . . .
C1C C 0.2135(3) -0.5194(4) 0.44391(14) 0.0677(13) Uani 1 1 d . . . . .
C4C C 0.2345(4) -0.5890(4) 0.42789(16) 0.0726(14) Uani 1 1 d . . . . .
H4C H 0.193534 -0.611134 0.428045 0.087 Uiso 1 1 calc R U . . .
N1 N 0.4556(3) 0.0143(2) 0.32295(12) 0.0606(10) Uani 1 1 d . . . . .
N2 N -0.0094(4) 0.2494(3) 0.1780(3) 0.179(6) Uani 1 1 d G . . . .
C15 C 0.0015(3) 0.2364(3) 0.2136(2) 0.133(4) Uani 1 1 d G . . . .
H15 H -0.042666 0.232538 0.231398 0.160 Uiso 1 1 calc R U . . .
C16 C 0.0769(4) 0.2292(3) 0.22312(15) 0.108(3) Uani 1 1 d G . . . .
H16 H 0.084370 0.220369 0.247444 0.130 Uiso 1 1 calc R U . . .
C12 C 0.1415(3) 0.2349(3) 0.19707(16) 0.101(2) Uani 1 1 d G . . . .
C13 C 0.1306(5) 0.2479(4) 0.16148(15) 0.137(4) Uani 1 1 d G . . . .
H13 H 0.174700 0.251780 0.143674 0.164 Uiso 1 1 calc R U . . .
C14 C 0.0551(6) 0.2551(4) 0.15195(19) 0.173(7) Uani 1 1 d G . . . .
H14 H 0.047665 0.263948 0.127628 0.208 Uiso 1 1 calc R U . . .
N3 N -0.0202(3) -0.3681(4) 0.15318(15) 0.0863(15) Uani 1 1 d . . . . .
N4 N 0.4653(2) -0.6076(2) 0.29070(12) 0.0562(9) Uani 1 1 d . . . . .
N6 N 0.2196(2) -0.4680(2) 0.22389(11) 0.0555(9) Uani 1 1 d . . . . .
H6A H 0.269161 -0.491307 0.211724 0.067 Uiso 1 1 d R U . . .
H6B H 0.186214 -0.435582 0.210114 0.067 Uiso 1 1 d R U . . .
N5 N 0.2261(3) 0.1169(2) 0.24861(12) 0.0644(11) Uani 1 1 d . . . . .
H5A H 0.259674 0.082237 0.261819 0.077 Uiso 1 1 d R U . . .
H5B H 0.178622 0.143633 0.261830 0.077 Uiso 1 1 d R U . . .
C1 C 0.3316(3) 0.1067(3) 0.30218(14) 0.0608(12) Uani 1 1 d . . . . .
H1 H 0.272050 0.134946 0.306597 0.073 Uiso 1 1 calc R U . . .
C2 C 0.3723(3) 0.0564(3) 0.32801(14) 0.0603(11) Uani 1 1 d . . . . .
H2 H 0.340036 0.051252 0.350378 0.072 Uiso 1 1 calc R U . . .
C3 C 0.5034(3) 0.0253(3) 0.29136(15) 0.0594(12) Uani 1 1 d . . . . .
H3 H 0.563075 -0.002070 0.287936 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4651(3) 0.0753(3) 0.26495(15) 0.0617(12) Uani 1 1 d . . . . .
H4 H 0.498568 0.082156 0.243225 0.074 Uiso 1 1 calc R U . . .
C39 C 0.1967(3) -0.6386(3) 0.28062(15) 0.0638(13) Uani 1 1 d . . . . .
H39 H 0.223945 -0.676928 0.297859 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3115(3) -0.5897(3) 0.27282(12) 0.0514(10) Uani 1 1 d . . . . .
C6 C 0.3375(3) 0.1699(3) 0.24041(14) 0.0616(12) Uani 1 1 d . . . . .
C8 C 0.3348(6) 0.2738(3) 0.19532(19) 0.091(2) Uani 1 1 d . . . . .
H8 H 0.360378 0.307877 0.182298 0.110 Uiso 1 1 calc R U . . .
C9 C 0.2594(6) 0.2765(4) 0.18837(18) 0.090(2) Uani 1 1 d . . . . .
H9 H 0.233054 0.314133 0.170727 0.108 Uiso 1 1 calc R U . . .
C10 C 0.2204(4) 0.2275(3) 0.20567(16) 0.0780(17) Uani 1 1 d . . . . .
C11 C 0.2619(4) 0.1700(3) 0.23205(14) 0.0637(13) Uani 1 1 d . . . . .
C17 C -0.0922(9) 0.2507(7) 0.1708(6) 0.211(8) Uani 1 1 d . . . . .
H17A H -0.107811 0.283653 0.148981 0.253 Uiso 1 1 calc R U . . .
H17B H -0.137702 0.275186 0.191096 0.253 Uiso 1 1 calc R U . . .
C18 C -0.0812(8) 0.1637(6) 0.1660(4) 0.169(6) Uani 1 1 d . . . . .
C19 C -0.1508(8) 0.1490(7) 0.1753(5) 0.178(6) Uani 1 1 d . . . . .
H19 H -0.202062 0.190728 0.185299 0.214 Uiso 1 1 calc R U . . .
C20 C -0.1486(7) 0.0722(6) 0.1703(4) 0.142(4) Uani 1 1 d . . . . .
H20 H -0.198601 0.061787 0.175687 0.170 Uiso 1 1 calc R U . . .
C21 C -0.0713(8) 0.0112(6) 0.1571(3) 0.143(4) Uani 1 1 d . . . . .
C22 C -0.0009(6) 0.0223(6) 0.1507(3) 0.127(3) Uani 1 1 d . . . . .
H22 H 0.051350 -0.020966 0.142886 0.152 Uiso 1 1 calc R U . . .
C23 C -0.0042(7) 0.0978(6) 0.1554(4) 0.141(4) Uani 1 1 d . . . . .
H23 H 0.046859 0.106335 0.151299 0.169 Uiso 1 1 calc R U . . .
C24 C -0.0734(6) -0.0753(6) 0.1524(3) 0.112(3) Uani 1 1 d . . . . .
C25 C -0.1253(7) -0.1039(7) 0.1742(4) 0.144(4) Uani 1 1 d . . . . .
H25 H -0.160911 -0.074299 0.194512 0.173 Uiso 1 1 calc R U . . .
C26 C -0.1262(6) -0.1799(7) 0.1665(3) 0.124(3) Uani 1 1 d . . . . .
H26 H -0.163437 -0.200547 0.181443 0.148 Uiso 1 1 calc R U . . .
C27 C -0.0725(5) -0.2236(6) 0.1370(2) 0.106(3) Uani 1 1 d . . . . .
C28 C -0.0163(5) -0.1939(6) 0.1161(2) 0.106(3) Uani 1 1 d . . . . .
H28 H 0.023972 -0.224608 0.097053 0.127 Uiso 1 1 calc R U . . .
C29 C -0.0206(7) -0.1163(7) 0.1238(3) 0.116(3) Uani 1 1 d . . . . .
H29 H 0.014144 -0.093237 0.108724 0.140 Uiso 1 1 calc R U . . .
C30 C -0.0688(6) -0.3036(6) 0.1286(2) 0.111(3) Uani 1 1 d . . . . .
H30A H -0.041263 -0.316669 0.103552 0.133 Uiso 1 1 calc R U . . .
H30B H -0.126787 -0.301687 0.131185 0.133 Uiso 1 1 calc R U . . .
C31 C -0.0618(4) -0.3877(4) 0.18347(19) 0.0820(18) Uani 1 1 d . . . . .
H31 H -0.121759 -0.365139 0.187883 0.098 Uiso 1 1 calc R U . . .
C32 C -0.0190(3) -0.4390(3) 0.20740(16) 0.0650(13) Uani 1 1 d . . . . .
H32 H -0.049655 -0.452316 0.228569 0.078 Uiso 1 1 calc R U . . .
C33 C 0.0705(3) -0.4742(3) 0.20240(14) 0.0593(11) Uani 1 1 d . . . . .
C35 C 0.0658(4) -0.4028(5) 0.14595(19) 0.0891(19) Uani 1 1 d . . . . .
H35 H 0.094476 -0.389985 0.124044 0.107 Uiso 1 1 calc R U . . .
C36 C 0.1149(3) -0.5275(3) 0.22850(14) 0.0586(12) Uani 1 1 d . . . . .
C37 C 0.0840(3) -0.5832(3) 0.24599(15) 0.0645(13) Uani 1 1 d . . . . .
H37 H 0.034784 -0.584823 0.239754 0.077 Uiso 1 1 calc R U . . .
C38 C 0.1217(4) -0.6361(4) 0.27195(17) 0.0718(16) Uani 1 1 d . . . . .
H38 H 0.096624 -0.671276 0.284136 0.086 Uiso 1 1 calc R U . . .
C40 C 0.2317(3) -0.5837(3) 0.26358(13) 0.0551(11) Uani 1 1 d . . . . .
C41 C 0.1908(3) -0.5265(3) 0.23861(12) 0.0508(10) Uani 1 1 d . . . . .
C5 C 0.3777(3) 0.1164(3) 0.26942(14) 0.0586(12) Uani 1 1 d . . . . .
C43 C 0.3276(3) -0.6071(3) 0.30775(14) 0.0573(11) Uani 1 1 d . . . . .
H43 H 0.285297 -0.612858 0.326072 0.069 Uiso 1 1 calc R U . . .
C44 C 0.4037(3) -0.6161(3) 0.31603(14) 0.0596(11) Uani 1 1 d . . . . .
H44 H 0.413382 -0.628491 0.340004 0.071 Uiso 1 1 calc R U . . .
C45 C 0.4532(3) -0.5934(3) 0.25610(14) 0.0553(11) Uani 1 1 d . . . . .
H45 H 0.497135 -0.589016 0.238291 0.066 Uiso 1 1 calc R U . . .
C46 C 0.3781(3) -0.5851(3) 0.24642(14) 0.0537(10) Uani 1 1 d . . . . .
H46 H 0.371121 -0.576405 0.222041 0.064 Uiso 1 1 calc R U . . .
C47 C 0.5432(3) -0.6081(3) 0.30071(16) 0.0651(13) Uani 1 1 d . . . . .
H47A H 0.591599 -0.633981 0.281702 0.078 Uiso 1 1 calc R U . . .
H47B H 0.554371 -0.640539 0.323057 0.078 Uiso 1 1 calc R U . . .
C48 C 0.5348(3) -0.5229(3) 0.30601(14) 0.0579(11) Uani 1 1 d . . . . .
C53 C 0.5942(3) -0.4932(3) 0.28677(16) 0.0648(13) Uani 1 1 d . . . . .
H53 H 0.639700 -0.526671 0.270059 0.078 Uiso 1 1 calc R U . . .
C52 C 0.5860(3) -0.4150(3) 0.29237(14) 0.0604(12) Uani 1 1 d . . . . .
H52 H 0.626272 -0.395618 0.279240 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5211(3) -0.3649(3) 0.31640(13) 0.0542(10) Uani 1 1 d . . . . .
C50 C 0.4626(3) -0.3956(3) 0.33499(12) 0.0519(10) Uani 1 1 d . . . . .
H50 H 0.416506 -0.362102 0.351469 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4702(3) -0.4727(3) 0.32995(13) 0.0532(10) Uani 1 1 d . . . . .
H49 H 0.429952 -0.491870 0.343306 0.064 Uiso 1 1 calc R U . . .
C54 C 0.5143(3) -0.2830(3) 0.32379(12) 0.0509(10) Uani 1 1 d . . . . .
C59 C 0.5844(3) -0.2612(3) 0.31667(15) 0.0622(12) Uani 1 1 d . . . . .
H59 H 0.637501 -0.299382 0.306000 0.075 Uiso 1 1 calc R U . . .
C58 C 0.5777(3) -0.1862(4) 0.32481(18) 0.0739(15) Uani 1 1 d . . . . .
H58 H 0.625954 -0.172955 0.318921 0.089 Uiso 1 1 calc R U . . .
C57 C 0.5040(3) -0.1302(3) 0.34109(16) 0.0638(13) Uani 1 1 d . . . . .
C56 C 0.4324(3) -0.1485(3) 0.34802(14) 0.0586(11) Uani 1 1 d . . . . .
H56 H 0.379905 -0.109127 0.358584 0.070 Uiso 1 1 calc R U . . .
C55 C 0.4372(3) -0.2240(3) 0.33958(13) 0.0542(10) Uani 1 1 d . . . . .
H55 H 0.387986 -0.235753 0.344532 0.065 Uiso 1 1 calc R U . . .
C60 C 0.4960(4) -0.0468(4) 0.35017(19) 0.0762(16) Uani 1 1 d . . . . .
H60A H 0.461444 -0.031730 0.374077 0.091 Uiso 1 1 calc R U . . .
H60B H 0.552618 -0.047961 0.350815 0.091 Uiso 1 1 calc R U . . .
C7 C 0.3733(4) 0.2198(3) 0.22200(16) 0.0745(16) Uani 1 1 d . . . . .
H7 H 0.424812 0.218031 0.227292 0.089 Uiso 1 1 calc R U . . .
N9 N 0.6712(6) -0.3220(6) 0.0574(3) 0.0732(6) Uani 0.5 1 d . U P . .
H9A H 0.681115 -0.371028 0.051383 0.088 Uiso 0.5 1 d R U P . .
H9B H 0.660222 -0.290137 0.038642 0.088 Uiso 0.5 1 d R U P . .
N8 N 0.7219(6) -0.0734(6) 0.0641(3) 0.0728(5) Uani 0.5 1 d . U P . .
C120 C 0.5914(5) -0.4789(4) 0.10698(14) 0.0729(5) Uani 0.5 1 d G U P . .
H120 H 0.593603 -0.473897 0.131309 0.087 Uiso 0.5 1 calc R U P . .
C121 C 0.6095(5) -0.5545(3) 0.09380(16) 0.0730(5) Uani 0.5 1 d G U P . .
H121 H 0.624094 -0.601168 0.109123 0.088 Uiso 0.5 1 calc R U P . .
N7 N 0.6062(5) -0.5618(3) 0.05820(17) 0.0730(5) Uani 0.5 1 d G U P . .
C117 C 0.5849(5) -0.4934(4) 0.03578(14) 0.0730(5) Uani 0.5 1 d G U P . .
H117 H 0.582633 -0.498428 0.011448 0.088 Uiso 0.5 1 calc R U P . .
C118 C 0.5667(5) -0.4178(3) 0.04896(17) 0.0729(5) Uani 0.5 1 d G U P . .
H118 H 0.552141 -0.371156 0.033633 0.088 Uiso 0.5 1 calc R U P . .
C119 C 0.5700(5) -0.4106(3) 0.08456(18) 0.0728(5) Uani 0.5 1 d G U P . .
C122 C 0.5540(8) -0.3359(7) 0.1003(3) 0.0725(5) Uani 0.5 1 d . U P . .
C123 C 0.6038(8) -0.2960(7) 0.0858(3) 0.0726(5) Uani 0.5 1 d . U P . .
C124 C 0.5791(8) -0.2124(7) 0.0968(3) 0.0724(5) Uani 0.5 1 d . U P . .
C125 C 0.5141(8) -0.1873(7) 0.1245(3) 0.0723(5) Uani 0.5 1 d . U P . .
H125 H 0.501546 -0.136973 0.134843 0.087 Uiso 0.5 1 calc R U P . .
C126 C 0.4654(8) -0.2302(7) 0.1385(3) 0.0723(5) Uani 0.5 1 d . U P . .
H126 H 0.416539 -0.207244 0.155932 0.087 Uiso 0.5 1 calc R U P . .
C127 C 0.4885(8) -0.3043(7) 0.1270(3) 0.0724(5) Uani 0.5 1 d . U P . .
H127 H 0.458290 -0.336297 0.137908 0.087 Uiso 0.5 1 calc R U P . .
C128 C 0.6289(8) -0.1645(7) 0.0849(3) 0.0725(5) Uani 0.5 1 d . U P . .
C129 C 0.6331(8) -0.1283(7) 0.0527(3) 0.0726(5) Uani 0.5 1 d . U P . .
H129 H 0.604798 -0.136199 0.035297 0.087 Uiso 0.5 1 calc R U P . .
C130 C 0.6790(8) -0.0788(7) 0.0443(3) 0.0727(5) Uani 0.5 1 d . U P . .
H130 H 0.675832 -0.048657 0.022399 0.087 Uiso 0.5 1 calc R U P . .
C132 C 0.6794(8) -0.1554(7) 0.1079(3) 0.0725(5) Uani 0.5 1 d . U P . .
H132 H 0.682151 -0.182698 0.130479 0.087 Uiso 0.5 1 calc R U P . .
C131 C 0.7235(8) -0.1082(7) 0.0977(3) 0.0726(5) Uani 0.5 1 d . U P . .
H131 H 0.754831 -0.099293 0.113435 0.087 Uiso 0.5 1 calc R U P . .
C133 C 0.7747(8) -0.0270(7) 0.0546(3) 0.0731(5) Uani 0.5 1 d . U P . .
H13B H 0.771137 0.003169 0.075589 0.088 Uiso 0.5 1 calc R U P . .
H13C H 0.753229 0.013036 0.035372 0.088 Uiso 0.5 1 calc R U P . .
C134 C 0.8683(8) -0.0827(7) 0.0417(3) 0.0733(5) Uani 0.5 1 d . U P . .
C139 C 0.9276(8) -0.0555(8) 0.0355(3) 0.0734(5) Uani 0.5 1 d . U P . .
H139 H 0.914555 -0.000975 0.040961 0.088 Uiso 0.5 1 calc R U P . .
C138 C 1.0023(8) -0.0995(7) 0.0223(3) 0.0735(5) Uani 0.5 1 d . U P . .
H138 H 1.042763 -0.075728 0.016294 0.088 Uiso 0.5 1 calc R U P . .
C137 C 1.0253(8) -0.1746(7) 0.0167(3) 0.0735(5) Uani 0.5 1 d . U P . .
C136 C 0.9737(8) -0.2108(8) 0.0235(3) 0.0734(5) Uani 0.5 1 d . U P . .
H136 H 0.991631 -0.267032 0.019685 0.088 Uiso 0.5 1 calc R U P . .
C135 C 0.8909(8) -0.1630(7) 0.0367(3) 0.0733(5) Uani 0.5 1 d . U P . .
H135 H 0.849891 -0.186088 0.042157 0.088 Uiso 0.5 1 calc R U P . .
C140 C 1.1177(8) -0.2218(8) 0.0002(3) 0.0737(5) Uani 0.5 1 d . U P . .
C145 C 1.1837(8) -0.2034(8) 0.0044(3) 0.0738(5) Uani 0.5 1 d . U P . .
H145 H 1.171864 -0.157100 0.017759 0.089 Uiso 0.5 1 calc R U P . .
C144 C 1.2651(8) -0.2475(7) -0.0094(3) 0.0739(5) Uani 0.5 1 d . U P . .
H144 H 1.308318 -0.231672 -0.005476 0.089 Uiso 0.5 1 calc R U P . .
C143 C 1.2853(8) -0.3141(7) -0.0288(3) 0.0739(5) Uani 0.5 1 d . U P . .
C141 C 1.1380(8) -0.2920(7) -0.0172(3) 0.0738(5) Uani 0.5 1 d . U P . .
H141 H 1.094290 -0.309234 -0.018967 0.089 Uiso 0.5 1 calc R U P . .
C142 C 1.2245(8) -0.3413(8) -0.0332(3) 0.0738(5) Uani 0.5 1 d . U P . .
H142 H 1.238103 -0.389057 -0.045876 0.089 Uiso 0.5 1 calc R U P . .
N10 N -0.1802(2) 0.1781(2) 0.43223(10) 0.0515(8) Uani 1 1 d . . . . .
N12 N -0.1553(3) -0.1107(3) 0.44260(14) 0.0808(15) Uani 1 1 d . . . . .
H12A H -0.179445 -0.144485 0.444696 0.097 Uiso 1 1 d R U . . .
H12B H -0.128017 -0.118218 0.460103 0.097 Uiso 1 1 d R U . . .
N11 N -0.1279(2) -0.3944(2) 0.43873(10) 0.0485(8) Uani 1 1 d . . . . .
C171 C -0.5141(2) -0.3415(2) 0.51158(11) 0.0428(8) Uani 1 1 d . . . . .
C172 C -0.5553(3) -0.2734(3) 0.53254(14) 0.0616(13) Uani 1 1 d . . . . .
H172 H -0.523840 -0.244488 0.537615 0.074 Uiso 1 1 calc R U . . .
C173 C -0.6400(3) -0.2463(3) 0.54626(15) 0.0671(14) Uani 1 1 d . . . . .
H173 H -0.665449 -0.199727 0.560716 0.080 Uiso 1 1 calc R U . . .
C174 C -0.6888(3) -0.2857(3) 0.53935(11) 0.0469(9) Uani 1 1 d . . . . .
C175 C -0.6497(3) -0.3529(2) 0.51858(12) 0.0464(9) Uani 1 1 d . . . . .
H175 H -0.681618 -0.381221 0.513348 0.056 Uiso 1 1 calc R U . . .
C176 C -0.5639(3) -0.3802(2) 0.50504(12) 0.0468(9) Uani 1 1 d . . . . .
H176 H -0.538554 -0.427093 0.490802 0.056 Uiso 1 1 calc R U . . .
C168 C -0.4229(2) -0.3703(2) 0.49644(11) 0.0418(8) Uani 1 1 d . . . . .
C169 C -0.3816(3) -0.4396(3) 0.47654(12) 0.0488(9) Uani 1 1 d . . . . .
H169 H -0.412940 -0.469394 0.472283 0.059 Uiso 1 1 calc R U . . .
C170 C -0.2973(3) -0.4673(3) 0.46268(11) 0.0481(9) Uani 1 1 d . . . . .
H170 H -0.271825 -0.515077 0.449011 0.058 Uiso 1 1 calc R U . . .
C165 C -0.2489(3) -0.4266(3) 0.46832(11) 0.0468(9) Uani 1 1 d . . . . .
C166 C -0.2899(3) -0.3567(3) 0.48815(15) 0.0609(12) Uani 1 1 d . . . . .
H166 H -0.258078 -0.327696 0.492695 0.073 Uiso 1 1 calc R U . . .
C167 C -0.3737(3) -0.3284(3) 0.50127(13) 0.0545(11) Uani 1 1 d . . . . .
H167 H -0.399500 -0.279178 0.513962 0.065 Uiso 1 1 calc R U . . .
C164 C -0.1549(3) -0.4602(3) 0.45427(14) 0.0553(11) Uani 1 1 d . . . . .
H16B H -0.123465 -0.487848 0.474007 0.066 Uiso 1 1 calc R U . . .
H16C H -0.141517 -0.500596 0.435819 0.066 Uiso 1 1 calc R U . . .
C162 C -0.1445(3) -0.3644(3) 0.40654(13) 0.0497(10) Uani 1 1 d . . . . .
H162 H -0.171693 -0.386778 0.393839 0.060 Uiso 1 1 calc R U . . .
C163 C -0.1235(3) -0.3019(3) 0.39129(13) 0.0526(10) Uani 1 1 d . . . . .
H163 H -0.134345 -0.282314 0.367936 0.063 Uiso 1 1 calc R U . . .
C159 C -0.0864(3) -0.2675(3) 0.41008(12) 0.0498(10) Uani 1 1 d . . . . .
C160 C -0.0671(3) -0.3012(3) 0.44369(13) 0.0564(11) Uani 1 1 d . . . . .
H160 H -0.039898 -0.279949 0.456945 0.068 Uiso 1 1 calc R U . . .
C161 C -0.0881(3) -0.3659(3) 0.45726(13) 0.0558(11) Uani 1 1 d . . . . .
H161 H -0.074321 -0.390000 0.479735 0.067 Uiso 1 1 calc R U . . .
C155 C -0.0632(3) -0.1992(3) 0.39432(12) 0.0481(9) Uani 1 1 d . . . . .
C154 C -0.0988(3) -0.1234(3) 0.41037(13) 0.0574(12) Uani 1 1 d . . . . .
C153 C -0.0779(3) -0.0593(3) 0.39275(12) 0.0488(10) Uani 1 1 d . . . . .
C156 C -0.0087(2) -0.2116(3) 0.36210(11) 0.0446(9) Uani 1 1 d . . . . .
H156 H 0.014589 -0.263484 0.351669 0.054 Uiso 1 1 calc R U . . .
C157 C 0.0125(2) -0.1491(3) 0.34464(11) 0.0454(9) Uani 1 1 d . . . . .
H157 H 0.050561 -0.158209 0.322674 0.055 Uiso 1 1 calc R U . . .
C158 C -0.0227(2) -0.0739(3) 0.35992(11) 0.0441(9) Uani 1 1 d . . . . .
H158 H -0.009449 -0.030811 0.347960 0.053 Uiso 1 1 calc R U . . .
C150 C -0.1134(3) 0.0218(3) 0.40707(12) 0.0506(10) Uani 1 1 d . . . . .
C149 C -0.1150(3) 0.0367(3) 0.44260(12) 0.0577(11) Uani 1 1 d . . . . .
H149 H -0.093639 -0.007244 0.458796 0.069 Uiso 1 1 calc R U . . .
C148 C -0.1477(3) 0.1152(3) 0.45395(13) 0.0591(11) Uani 1 1 d . . . . .
H148 H -0.147189 0.124762 0.477952 0.071 Uiso 1 1 calc R U . . .
C151 C -0.1470(3) 0.0894(3) 0.38464(13) 0.0598(12) Uani 1 1 d . . . . .
H151 H -0.146919 0.081688 0.360318 0.072 Uiso 1 1 calc R U . . .
C152 C -0.1798(3) 0.1657(3) 0.39749(13) 0.0613(12) Uani 1 1 d . . . . .
H152 H -0.202694 0.210834 0.382068 0.074 Uiso 1 1 calc R U . . .
C147 C -0.2186(3) 0.2612(3) 0.44582(13) 0.0525(10) Uani 1 1 d . . . . .
H14D H -0.211834 0.299391 0.426215 0.063 Uiso 1 1 calc R U . . .
H14E H -0.188641 0.264608 0.464800 0.063 Uiso 1 1 calc R U . . .
C146 C 1.3799(9) -0.3583(10) -0.0445(5) 0.102(5) Uani 0.5 1 d . . P . .
H14B H 1.396739 -0.324953 -0.064090 0.122 Uiso 0.5 1 calc R U P . .
H14C H 1.414929 -0.366476 -0.025704 0.122 Uiso 0.5 1 calc R U P . .
C34 C 0.1094(4) -0.4536(4) 0.16887(17) 0.0738(15) Uani 1 1 d . . . . .
H34 H 0.169131 -0.477641 0.162849 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S4 O12 1.399(7) . ?
S4 O11 1.421(7) . ?
S4 O10 1.403(9) . ?
S4 C84 1.796(7) . ?
S3 O8 1.452(6) . ?
S3 O9 1.444(5) . ?
S3 O7 1.450(6) . ?
S3 C77 1.758(5) . ?
S2 O6 1.541(7) . ?
S2 O5 1.417(6) . ?
S2 O4 1.406(5) . ?
S2 C70 1.769(6) . ?
S1 O3 1.466(12) . ?
S1 O2 1.423(12) . ?
S1 O1 1.421(11) . ?
S1 C64 1.846(9) . ?
S1A O3A 1.447(14) . ?
S1A O2A 1.417(15) . ?
S1A O33 1.436(14) . ?
S1A C64 1.792(9) . ?
O14 H14A 0.8400 . ?
O14 C73 1.354(6) . ?
O16 H16A 0.8400 . ?
O16 C87 1.360(7) . ?
O15 H15A 0.8400 . ?
O15 C80 1.364(6) . ?
O13 H13A 0.8400 . ?
O13 C61 1.375(8) . ?
C61 C62 1.396(10) . ?
C61 C66 1.429(10) . ?
C62 C63 1.417(11) . ?
C62 C88 1.490(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.377(14) . ?
C64 C65 1.356(14) . ?
C65 H65 0.9500 . ?
C65 C66 1.391(10) . ?
C66 C67 1.496(9) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.526(8) . ?
C68 C69 1.390(8) . ?
C68 C73 1.390(7) . ?
C69 H69 0.9500 . ?
C69 C70 1.361(9) . ?
C70 C71 1.374(9) . ?
C71 H71 0.9500 . ?
C71 C72 1.369(7) . ?
C72 C73 1.431(6) . ?
C72 C74 1.512(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.539(7) . ?
C75 C76 1.396(7) . ?
C75 C80 1.392(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.383(7) . ?
C77 C78 1.388(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.382(6) . ?
C79 C80 1.414(6) . ?
C79 C81 1.525(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.506(8) . ?
C82 C83 1.395(8) . ?
C82 C87 1.402(9) . ?
C83 H83 0.9500 . ?
C83 C84 1.408(10) . ?
C84 C85 1.334(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.407(10) . ?
C86 C87 1.441(8) . ?
C86 C88 1.483(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
S7 O23 1.455(4) . ?
S7 O25 1.453(4) . ?
S7 O24 1.445(3) . ?
S7 C107 1.772(4) . ?
S5A O19A 1.449(5) . ?
S5A O17A 1.468(6) . ?
S5A O18A 1.486(8) . ?
S5A C92 1.782(5) . ?
S8 O27 1.445(5) . ?
S8 O26 1.451(5) . ?
S8 O28 1.426(5) . ?
S8 C114 1.785(5) . ?
S6 O20 1.466(6) . ?
S6 O21 1.439(3) . ?
S6 O22 1.431(5) . ?
S6 C100 1.762(5) . ?
S5 O19 1.531(16) . ?
S5 O17 1.405(13) . ?
S5 O18 1.456(13) . ?
S5 C92 1.795(9) . ?
O31 H31A 0.8400 . ?
O31 C104 1.357(5) . ?
O32 H32A 0.8400 . ?
O32 C111 1.362(5) . ?
O29 H29A 0.8400 . ?
O29 C89 1.341(5) . ?
O30 H30 0.8400 . ?
O30 C97 1.325(5) . ?
C98 C99 1.398(6) . ?
C98 C97 1.411(6) . ?
C98 C102 1.507(6) . ?
C99 H99 0.9500 . ?
C99 C100 1.359(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.528(7) . ?
C95 C94 1.495(7) . ?
C97 C96 1.414(6) . ?
C96 C101 1.383(7) . ?
C93 H93 0.9500 . ?
C93 C94 1.402(6) . ?
C93 C92 1.357(8) . ?
C94 C89 1.399(7) . ?
C92 C91 1.382(8) . ?
C101 H101 0.9500 . ?
C101 C100 1.431(7) . ?
C105 C106 1.387(6) . ?
C105 C109 1.519(6) . ?
C105 C104 1.425(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.373(6) . ?
C107 C108 1.396(6) . ?
C108 H108 0.9500 . ?
C108 C103 1.387(6) . ?
C91 H91 0.9500 . ?
C91 C90 1.401(6) . ?
C116 H11A 0.9900 . ?
C116 H11B 0.9900 . ?
C116 C112 1.507(7) . ?
C116 C90 1.490(7) . ?
C112 C113 1.408(7) . ?
C112 C111 1.420(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.386(7) . ?
C89 C90 1.406(6) . ?
C114 C115 1.389(6) . ?
C115 H115 0.9500 . ?
C115 C110 1.397(6) . ?
C110 C109 1.520(6) . ?
C110 C111 1.392(6) . ?
C109 H10A 0.9900 . ?
C109 H10B 0.9900 . ?
C103 C104 1.393(6) . ?
C103 C102 1.527(5) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
F1A C1A 1.336(6) . ?
O1A C3A 1.204(6) . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C2A 1.317(6) . ?
N2A C3A 1.390(6) . ?
N2A C2A 1.343(6) . ?
N3A H3A 0.8800 . ?
N3A C3A 1.382(6) . ?
N3A C4A 1.349(7) . ?
C2A C1A 1.422(6) . ?
C1A C4A 1.335(7) . ?
C4A H4A 0.9500 . ?
F1B C1B 1.355(6) . ?
O1B C3B 1.239(6) . ?
N3B H3BA 0.8800 . ?
N3B H3BB 0.8800 . ?
N3B C2B 1.338(6) . ?
N2B H2B 0.8800 . ?
N2B C3B 1.383(6) . ?
N2B C4B 1.359(7) . ?
N1B C3B 1.353(6) . ?
N1B C2B 1.335(6) . ?
C4B H4B 0.9500 . ?
C4B C1B 1.333(7) . ?
C1B C2B 1.426(6) . ?
F1C C1C 1.341(7) . ?
O1C C3C 1.254(6) . ?
N3C H3CA 0.8800 . ?
N3C H3CB 0.8800 . ?
N3C C2C 1.295(7) . ?
N1C C3C 1.337(7) . ?
N1C C2C 1.348(7) . ?
N2C H2C 0.8800 . ?
N2C C3C 1.381(7) . ?
N2C C4C 1.355(8) . ?
C2C C1C 1.437(7) . ?
C1C C4C 1.331(9) . ?
C4C H4C 0.9500 . ?
N1 C2 1.333(7) . ?
N1 C3 1.378(7) . ?
N1 C60 1.490(7) . ?
N2 C15 1.3900 . ?
N2 C14 1.3900 . ?
N2 C17 1.516(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 C10 1.434(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
N3 C30 1.499(10) . ?
N3 C31 1.343(9) . ?
N3 C35 1.364(8) . ?
N4 C44 1.356(7) . ?
N4 C45 1.359(7) . ?
N4 C47 1.480(7) . ?
N6 H6A 0.8604 . ?
N6 H6B 0.8608 . ?
N6 C41 1.373(6) . ?
N5 H5A 0.8635 . ?
N5 H5B 0.8636 . ?
N5 C11 1.387(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(7) . ?
C1 C5 1.392(7) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.367(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.398(8) . ?
C39 C40 1.411(7) . ?
C42 C40 1.465(7) . ?
C42 C43 1.393(7) . ?
C42 C46 1.416(6) . ?
C6 C11 1.419(8) . ?
C6 C5 1.480(8) . ?
C6 C7 1.365(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(11) . ?
C8 C7 1.405(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(10) . ?
C10 C11 1.442(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.526(16) . ?
C18 C19 1.328(19) . ?
C18 C23 1.413(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(15) . ?
C21 C22 1.304(17) . ?
C21 C24 1.601(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.366(14) . ?
C23 H23 0.9500 . ?
C24 C25 1.341(14) . ?
C24 C29 1.347(14) . ?
C25 H25 0.9500 . ?
C25 C26 1.436(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.396(13) . ?
C27 C28 1.394(13) . ?
C27 C30 1.479(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.426(14) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31 0.9500 . ?
C31 C32 1.336(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.419(7) . ?
C33 C36 1.422(8) . ?
C33 C34 1.422(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.311(9) . ?
C36 C37 1.385(8) . ?
C36 C41 1.460(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.371(9) . ?
C38 H38 0.9500 . ?
C40 C41 1.398(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.371(8) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.381(7) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.513(8) . ?
C48 C53 1.412(8) . ?
C48 C49 1.371(7) . ?
C53 H53 0.9500 . ?
C53 C52 1.392(8) . ?
C52 H52 0.9500 . ?
C52 C51 1.375(7) . ?
C51 C50 1.405(7) . ?
C51 C54 1.482(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.370(7) . ?
C49 H49 0.9500 . ?
C54 C59 1.408(7) . ?
C54 C55 1.408(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.370(8) . ?
C58 H58 0.9500 . ?
C58 C57 1.359(8) . ?
C57 C56 1.395(7) . ?
C57 C60 1.518(8) . ?
C56 H56 0.9500 . ?
C56 C55 1.394(7) . ?
C55 H55 0.9500 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C7 H7 0.9500 . ?
N9 H9A 0.8744 . ?
N9 H9B 0.8729 . ?
N9 C123 1.402(16) . ?
N8 C130 1.193(15) . ?
N8 C131 1.371(16) . ?
N8 C133 1.458(16) . ?
C120 H120 0.9500 . ?
C120 C121 1.3900 . ?
C120 C119 1.3900 . ?
C121 H121 0.9500 . ?
C121 N7 1.3900 . ?
N7 C117 1.3900 . ?
N7 C146 1.492(15) 2_745 ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 C122 1.427(13) . ?
C122 C123 1.353(17) . ?
C122 C127 1.352(17) . ?
C123 C124 1.469(17) . ?
C124 C125 1.358(17) . ?
C124 C128 1.449(18) . ?
C125 H125 0.9500 . ?
C125 C126 1.375(17) . ?
C126 H126 0.9500 . ?
C126 C127 1.322(17) . ?
C127 H127 0.9500 . ?
C128 C129 1.336(17) . ?
C128 C132 1.419(17) . ?
C129 H129 0.9500 . ?
C129 C130 1.405(17) . ?
C130 H130 0.9500 . ?
C132 H132 0.9500 . ?
C132 C131 1.351(17) . ?
C131 H131 0.9500 . ?
C133 H13B 0.9900 . ?
C133 H13C 0.9900 . ?
C133 C134 1.552(17) . ?
C134 C139 1.293(17) . ?
C134 C135 1.360(17) . ?
C139 H139 0.9500 . ?
C139 C138 1.262(17) . ?
C138 H138 0.9500 . ?
C138 C137 1.274(17) . ?
C137 C136 1.290(17) . ?
C137 C140 1.536(18) . ?
C136 H136 0.9500 . ?
C136 C135 1.381(17) . ?
C135 H135 0.9500 . ?
C140 C145 1.365(17) . ?
C140 C141 1.369(17) . ?
C145 H145 0.9500 . ?
C145 C144 1.353(17) . ?
C144 H144 0.9500 . ?
C144 C143 1.357(17) . ?
C143 C142 1.381(18) . ?
C143 C146 1.550(18) . ?
C141 H141 0.9500 . ?
C141 C142 1.462(17) . ?
C142 H142 0.9500 . ?
N10 C148 1.331(6) . ?
N10 C152 1.363(7) . ?
N10 C147 1.473(5) . ?
N12 H12A 0.8613 . ?
N12 H12B 0.8613 . ?
N12 C154 1.400(6) . ?
N11 C164 1.479(6) . ?
N11 C162 1.328(6) . ?
N11 C161 1.339(6) . ?
C171 C172 1.387(6) . ?
C171 C176 1.384(6) . ?
C171 C168 1.485(6) . ?
C172 H172 0.9500 . ?
C172 C173 1.377(7) . ?
C173 H173 0.9500 . ?
C173 C174 1.383(7) . ?
C174 C175 1.370(6) . ?
C174 C147 1.510(6) 2_456 ?
C175 H175 0.9500 . ?
C175 C176 1.392(6) . ?
C176 H176 0.9500 . ?
C168 C169 1.382(6) . ?
C168 C167 1.399(6) . ?
C169 H169 0.9500 . ?
C169 C170 1.371(6) . ?
C170 H170 0.9500 . ?
C170 C165 1.377(6) . ?
C165 C166 1.388(7) . ?
C165 C164 1.518(6) . ?
C166 H166 0.9500 . ?
C166 C167 1.358(7) . ?
C167 H167 0.9500 . ?
C164 H16B 0.9900 . ?
C164 H16C 0.9900 . ?
C162 H162 0.9500 . ?
C162 C163 1.367(7) . ?
C163 H163 0.9500 . ?
C163 C159 1.381(6) . ?
C159 C160 1.404(7) . ?
C159 C155 1.485(6) . ?
C160 H160 0.9500 . ?
C160 C161 1.386(7) . ?
C161 H161 0.9500 . ?
C155 C154 1.401(6) . ?
C155 C156 1.383(6) . ?
C154 C153 1.419(6) . ?
C153 C158 1.406(6) . ?
C153 C150 1.456(6) . ?
C156 H156 0.9500 . ?
C156 C157 1.396(6) . ?
C157 H157 0.9500 . ?
C157 C158 1.378(6) . ?
C158 H158 0.9500 . ?
C150 C149 1.398(7) . ?
C150 C151 1.404(7) . ?
C149 H149 0.9500 . ?
C149 C148 1.374(6) . ?
C148 H148 0.9500 . ?
C151 H151 0.9500 . ?
C151 C152 1.360(7) . ?
C152 H152 0.9500 . ?
C147 H14D 0.9900 . ?
C147 H14E 0.9900 . ?
C146 H14B 0.9900 . ?
C146 H14C 0.9900 . ?
C34 H34 0.9500 . ?

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
O12 S4 O11 113.0(5) . . ?
O12 S4 O10 110.7(5) . . ?
O12 S4 C84 107.6(4) . . ?
O11 S4 C84 105.5(4) . . ?
O10 S4 O11 111.0(6) . . ?
O10 S4 C84 108.7(4) . . ?
O8 S3 C77 107.0(3) . . ?
O9 S3 O8 110.6(3) . . ?
O9 S3 O7 110.7(4) . . ?
O9 S3 C77 105.9(3) . . ?
O7 S3 O8 115.2(4) . . ?
O7 S3 C77 106.8(3) . . ?
O6 S2 C70 104.3(4) . . ?
O5 S2 O6 108.5(5) . . ?
O5 S2 C70 107.8(3) . . ?
O4 S2 O6 111.3(4) . . ?
O4 S2 O5 117.2(4) . . ?
O4 S2 C70 106.9(3) . . ?
O3 S1 C64 108.6(6) . . ?
O2 S1 O3 103.5(7) . . ?
O2 S1 C64 105.8(7) . . ?
O1 S1 O3 113.9(8) . . ?
O1 S1 O2 118.0(7) . . ?
O1 S1 C64 106.6(5) . . ?
O3A S1A C64 103.1(7) . . ?
O2A S1A O3A 109.3(10) . . ?
O2A S1A O33 109.9(10) . . ?
O2A S1A C64 112.3(8) . . ?
O33 S1A O3A 120.1(11) . . ?
O33 S1A C64 101.7(6) . . ?
C73 O14 H14A 109.5 . . ?
C87 O16 H16A 109.5 . . ?
C80 O15 H15A 109.5 . . ?
C61 O13 H13A 109.5 . . ?
O13 C61 C62 118.9(6) . . ?
O13 C61 C66 118.0(6) . . ?
C62 C61 C66 123.0(6) . . ?
C61 C62 C63 116.0(8) . . ?
C61 C62 C88 123.2(6) . . ?
C63 C62 C88 120.7(7) . . ?
C62 C63 H63 119.0 . . ?
C64 C63 C62 122.1(9) . . ?
C64 C63 H63 119.0 . . ?
C63 C64 S1 120.9(8) . . ?
C63 C64 S1A 115.2(8) . . ?
C65 C64 S1 119.4(8) . . ?
C65 C64 S1A 119.0(7) . . ?
C65 C64 C63 119.6(8) . . ?
C64 C65 H65 118.5 . . ?
C64 C65 C66 123.0(9) . . ?
C66 C65 H65 118.5 . . ?
C61 C66 C67 121.4(5) . . ?
C65 C66 C61 116.0(7) . . ?
C65 C66 C67 122.5(7) . . ?
C66 C67 H67A 109.1 . . ?
C66 C67 H67B 109.1 . . ?
C66 C67 C68 112.7(5) . . ?
H67A C67 H67B 107.8 . . ?
C68 C67 H67A 109.1 . . ?
C68 C67 H67B 109.1 . . ?
C69 C68 C67 122.8(5) . . ?
C69 C68 C73 117.4(5) . . ?
C73 C68 C67 119.7(5) . . ?
C68 C69 H69 118.7 . . ?
C70 C69 C68 122.5(6) . . ?
C70 C69 H69 118.7 . . ?
C69 C70 S2 120.5(6) . . ?
C69 C70 C71 118.9(5) . . ?
C71 C70 S2 120.5(5) . . ?
C70 C71 H71 118.6 . . ?
C72 C71 C70 122.9(5) . . ?
C72 C71 H71 118.6 . . ?
C71 C72 C73 116.8(5) . . ?
C71 C72 C74 122.8(4) . . ?
C73 C72 C74 120.4(4) . . ?
O14 C73 C68 123.4(4) . . ?
O14 C73 C72 115.2(4) . . ?
C68 C73 C72 121.4(5) . . ?
C72 C74 H74A 109.1 . . ?
C72 C74 H74B 109.1 . . ?
C72 C74 C75 112.5(4) . . ?
H74A C74 H74B 107.8 . . ?
C75 C74 H74A 109.1 . . ?
C75 C74 H74B 109.1 . . ?
C76 C75 C74 119.4(4) . . ?
C80 C75 C74 122.6(4) . . ?
C80 C75 C76 117.9(4) . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.3(5) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 S3 120.2(4) . . ?
C76 C77 C78 120.1(4) . . ?
C78 C77 S3 119.4(4) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.5(4) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 C80 118.7(4) . . ?
C78 C79 C81 120.2(4) . . ?
C80 C79 C81 121.1(4) . . ?
O15 C80 C75 124.8(4) . . ?
O15 C80 C79 113.7(4) . . ?
C75 C80 C79 121.5(4) . . ?
C79 C81 H81A 109.2 . . ?
C79 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C82 C81 C79 112.3(4) . . ?
C82 C81 H81A 109.2 . . ?
C82 C81 H81B 109.2 . . ?
C83 C82 C81 119.6(6) . . ?
C83 C82 C87 118.1(6) . . ?
C87 C82 C81 122.3(5) . . ?
C82 C83 H83 119.9 . . ?
C82 C83 C84 120.2(7) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 S4 118.7(7) . . ?
C85 C84 S4 120.2(5) . . ?
C85 C84 C83 121.1(6) . . ?
C84 C85 H85 118.6 . . ?
C84 C85 C86 122.8(6) . . ?
C86 C85 H85 118.6 . . ?
C85 C86 C87 115.8(7) . . ?
C85 C86 C88 122.8(6) . . ?
C87 C86 C88 121.3(6) . . ?
O16 C87 C82 123.5(5) . . ?
O16 C87 C86 114.6(6) . . ?
C82 C87 C86 122.0(5) . . ?
C62 C88 H88A 109.1 . . ?
C62 C88 H88B 109.1 . . ?
C86 C88 C62 112.4(6) . . ?
C86 C88 H88A 109.1 . . ?
C86 C88 H88B 109.1 . . ?
H88A C88 H88B 107.9 . . ?
O23 S7 C107 106.05(19) . . ?
O25 S7 O23 112.4(2) . . ?
O25 S7 C107 107.1(2) . . ?
O24 S7 O23 111.7(2) . . ?
O24 S7 O25 113.3(2) . . ?
O24 S7 C107 105.64(18) . . ?
O19A S5A O17A 111.2(4) . . ?
O19A S5A O18A 111.7(5) . . ?
O19A S5A C92 108.5(3) . . ?
O17A S5A O18A 113.4(5) . . ?
O17A S5A C92 108.3(3) . . ?
O18A S5A C92 103.3(3) . . ?
O27 S8 O26 109.6(3) . . ?
O27 S8 C114 105.6(3) . . ?
O26 S8 C114 107.4(2) . . ?
O28 S8 O27 112.2(3) . . ?
O28 S8 O26 114.0(4) . . ?
O28 S8 C114 107.4(3) . . ?
O20 S6 C100 107.1(3) . . ?
O21 S6 O20 111.2(3) . . ?
O21 S6 C100 106.8(2) . . ?
O22 S6 O20 113.4(4) . . ?
O22 S6 O21 110.7(3) . . ?
O22 S6 C100 107.2(2) . . ?
O19 S5 C92 96.3(10) . . ?
O17 S5 O19 104.1(11) . . ?
O17 S5 O18 119.7(10) . . ?
O17 S5 C92 106.8(7) . . ?
O18 S5 O19 113.5(11) . . ?
O18 S5 C92 113.5(8) . . ?
C104 O31 H31A 109.5 . . ?
C111 O32 H32A 109.5 . . ?
C89 O29 H29A 109.5 . . ?
C97 O30 H30 109.5 . . ?
C99 C98 C97 118.8(4) . . ?
C99 C98 C102 120.8(4) . . ?
C97 C98 C102 120.4(4) . . ?
C98 C99 H99 119.3 . . ?
C100 C99 C98 121.4(4) . . ?
C100 C99 H99 119.3 . . ?
H95A C95 H95B 107.4 . . ?
C96 C95 H95A 108.3 . . ?
C96 C95 H95B 108.3 . . ?
C94 C95 H95A 108.3 . . ?
C94 C95 H95B 108.3 . . ?
C94 C95 C96 116.0(4) . . ?
O30 C97 C98 119.1(4) . . ?
O30 C97 C96 120.2(4) . . ?
C98 C97 C96 120.6(4) . . ?
C97 C96 C95 122.5(4) . . ?
C101 C96 C95 118.6(4) . . ?
C101 C96 C97 118.9(4) . . ?
C94 C93 H93 119.0 . . ?
C92 C93 H93 119.0 . . ?
C92 C93 C94 122.1(5) . . ?
C93 C94 C95 120.5(5) . . ?
C89 C94 C95 121.8(4) . . ?
C89 C94 C93 117.7(5) . . ?
C93 C92 S5A 125.1(4) . . ?
C93 C92 S5 107.5(5) . . ?
C93 C92 C91 119.7(5) . . ?
C91 C92 S5A 114.9(4) . . ?
C91 C92 S5 132.8(5) . . ?
C96 C101 H101 119.9 . . ?
C96 C101 C100 120.3(4) . . ?
C100 C101 H101 119.9 . . ?
C106 C105 C109 121.4(4) . . ?
C106 C105 C104 117.6(4) . . ?
C104 C105 C109 121.0(4) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 C105 122.0(4) . . ?
C107 C106 H106 119.0 . . ?
C106 C107 S7 123.9(3) . . ?
C106 C107 C108 119.5(4) . . ?
C108 C107 S7 116.7(3) . . ?
C107 C108 H108 119.6 . . ?
C103 C108 C107 120.8(4) . . ?
C103 C108 H108 119.6 . . ?
C92 C91 H91 119.3 . . ?
C92 C91 C90 121.4(5) . . ?
C90 C91 H91 119.3 . . ?
H11A C116 H11B 107.7 . . ?
C112 C116 H11A 108.8 . . ?
C112 C116 H11B 108.8 . . ?
C90 C116 H11A 108.8 . . ?
C90 C116 H11B 108.8 . . ?
C90 C116 C112 113.8(4) . . ?
C113 C112 C116 119.2(4) . . ?
C113 C112 C111 117.4(4) . . ?
C111 C112 C116 123.3(4) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 C112 120.4(4) . . ?
C114 C113 H113 119.8 . . ?
O29 C89 C94 121.0(4) . . ?
O29 C89 C90 117.5(4) . . ?
C94 C89 C90 121.4(4) . . ?
C91 C90 C116 121.7(4) . . ?
C91 C90 C89 117.6(5) . . ?
C89 C90 C116 120.6(4) . . ?
C113 C114 S8 118.6(3) . . ?
C113 C114 C115 121.4(4) . . ?
C115 C114 S8 120.0(4) . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C110 120.0(4) . . ?
C110 C115 H115 120.0 . . ?
C115 C110 C109 119.3(4) . . ?
C111 C110 C115 118.9(4) . . ?
C111 C110 C109 121.9(4) . . ?
C105 C109 C110 115.2(3) . . ?
C105 C109 H10A 108.5 . . ?
C105 C109 H10B 108.5 . . ?
C110 C109 H10A 108.5 . . ?
C110 C109 H10B 108.5 . . ?
H10A C109 H10B 107.5 . . ?
O32 C111 C112 116.9(4) . . ?
O32 C111 C110 121.0(4) . . ?
C110 C111 C112 122.1(4) . . ?
C99 C100 S6 119.8(4) . . ?
C99 C100 C101 119.9(4) . . ?
C101 C100 S6 120.2(4) . . ?
C108 C103 C104 119.0(4) . . ?
C108 C103 C102 119.5(4) . . ?
C104 C103 C102 121.5(3) . . ?
O31 C104 C105 116.4(3) . . ?
O31 C104 C103 122.9(3) . . ?
C103 C104 C105 120.8(4) . . ?
C98 C102 C103 115.2(3) . . ?
C98 C102 H10C 108.5 . . ?
C98 C102 H10D 108.5 . . ?
C103 C102 H10C 108.5 . . ?
C103 C102 H10D 108.5 . . ?
H10C C102 H10D 107.5 . . ?
H1AA N1A H1AB 120.0 . . ?
C2A N1A H1AA 120.0 . . ?
C2A N1A H1AB 120.0 . . ?
C2A N2A C3A 125.0(4) . . ?
C3A N3A H3A 118.4 . . ?
C4A N3A H3A 118.4 . . ?
C4A N3A C3A 123.3(4) . . ?
O1A C3A N2A 121.6(4) . . ?
O1A C3A N3A 123.9(4) . . ?
N3A C3A N2A 114.5(4) . . ?
N1A C2A N2A 120.3(4) . . ?
N1A C2A C1A 123.4(5) . . ?
N2A C2A C1A 116.3(4) . . ?
F1A C1A C2A 116.8(4) . . ?
C4A C1A F1A 122.4(4) . . ?
C4A C1A C2A 120.7(5) . . ?
N3A C4A H4A 120.0 . . ?
C1A C4A N3A 120.0(4) . . ?
C1A C4A H4A 120.0 . . ?
H3BA N3B H3BB 120.0 . . ?
C2B N3B H3BA 120.0 . . ?
C2B N3B H3BB 120.0 . . ?
C3B N2B H2B 118.7 . . ?
C4B N2B H2B 118.7 . . ?
C4B N2B C3B 122.5(4) . . ?
C2B N1B C3B 121.3(4) . . ?
O1B C3B N2B 118.6(4) . . ?
O1B C3B N1B 123.2(4) . . ?
N1B C3B N2B 118.2(4) . . ?
N2B C4B H4B 120.9 . . ?
C1B C4B N2B 118.2(4) . . ?
C1B C4B H4B 120.9 . . ?
F1B C1B C2B 118.2(4) . . ?
C4B C1B F1B 121.1(4) . . ?
C4B C1B C2B 120.5(4) . . ?
N3B C2B C1B 120.7(4) . . ?
N1B C2B N3B 120.2(4) . . ?
N1B C2B C1B 119.2(4) . . ?
H3CA N3C H3CB 120.0 . . ?
C2C N3C H3CA 120.0 . . ?
C2C N3C H3CB 120.0 . . ?
C3C N1C C2C 119.7(4) . . ?
C3C N2C H2C 119.0 . . ?
C4C N2C H2C 119.0 . . ?
C4C N2C C3C 121.9(5) . . ?
O1C C3C N1C 121.0(4) . . ?
O1C C3C N2C 119.1(5) . . ?
N1C C3C N2C 119.8(5) . . ?
N3C C2C N1C 119.0(4) . . ?
N3C C2C C1C 120.9(5) . . ?
N1C C2C C1C 120.1(5) . . ?
F1C C1C C2C 118.1(5) . . ?
C4C C1C F1C 122.8(5) . . ?
C4C C1C C2C 119.1(5) . . ?
N2C C4C H4C 120.4 . . ?
C1C C4C N2C 119.1(5) . . ?
C1C C4C H4C 120.4 . . ?
C2 N1 C3 119.0(5) . . ?
C2 N1 C60 120.5(5) . . ?
C3 N1 C60 120.4(4) . . ?
C15 N2 C14 120.0 . . ?
C15 N2 C17 114.8(10) . . ?
C14 N2 C17 125.0(10) . . ?
N2 C15 H15 120.0 . . ?
N2 C15 C16 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C12 C16 C15 120.0 . . ?
C12 C16 H16 120.0 . . ?
C16 C12 C13 120.0 . . ?
C16 C12 C10 121.9(5) . . ?
C13 C12 C10 118.1(5) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
N2 C14 H14 120.0 . . ?
C13 C14 N2 120.0 . . ?
C13 C14 H14 120.0 . . ?
C31 N3 C30 119.3(6) . . ?
C31 N3 C35 120.3(6) . . ?
C35 N3 C30 120.2(6) . . ?
C44 N4 C45 119.6(4) . . ?
C44 N4 C47 120.6(4) . . ?
C45 N4 C47 119.6(4) . . ?
H6A N6 H6B 109.5 . . ?
C41 N6 H6A 108.8 . . ?
C41 N6 H6B 110.4 . . ?
H5A N5 H5B 109.1 . . ?
C11 N5 H5A 109.7 . . ?
C11 N5 H5B 109.7 . . ?
C2 C1 H1 120.1 . . ?
C2 C1 C5 119.9(5) . . ?
C5 C1 H1 120.1 . . ?
N1 C2 C1 122.4(5) . . ?
N1 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N1 C3 H3 119.9 . . ?
C4 C3 N1 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(5) . . ?
C5 C4 H4 119.5 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.5(6) . . ?
C40 C39 H39 120.2 . . ?
C43 C42 C40 121.0(4) . . ?
C43 C42 C46 117.0(5) . . ?
C46 C42 C40 121.8(4) . . ?
C11 C6 C5 120.4(4) . . ?
C7 C6 C11 120.3(5) . . ?
C7 C6 C5 119.4(5) . . ?
C9 C8 H8 120.6 . . ?
C9 C8 C7 118.8(6) . . ?
C7 C8 H8 120.6 . . ?
C8 C9 H9 118.4 . . ?
C10 C9 C8 123.3(6) . . ?
C10 C9 H9 118.3 . . ?
C12 C10 C11 122.7(6) . . ?
C9 C10 C12 119.6(6) . . ?
C9 C10 C11 117.6(7) . . ?
N5 C11 C6 122.2(4) . . ?
N5 C11 C10 118.8(6) . . ?
C6 C11 C10 119.0(5) . . ?
N2 C17 H17A 110.0 . . ?
N2 C17 H17B 110.0 . . ?
N2 C17 C18 108.3(8) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.0 . . ?
C18 C17 H17B 110.0 . . ?
C19 C18 C17 115.4(12) . . ?
C19 C18 C23 118.2(11) . . ?
C23 C18 C17 126.2(13) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.1(13) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.4(12) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C24 115.7(12) . . ?
C22 C21 C20 122.5(12) . . ?
C22 C21 C24 121.7(10) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(10) . . ?
C23 C22 H22 120.9 . . ?
C18 C23 H23 119.0 . . ?
C22 C23 C18 122.1(11) . . ?
C22 C23 H23 119.0 . . ?
C25 C24 C21 123.1(11) . . ?
C25 C24 C29 122.3(11) . . ?
C29 C24 C21 114.6(11) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(12) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(10) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C30 122.1(9) . . ?
C28 C27 C26 119.2(10) . . ?
C28 C27 C30 118.5(9) . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.5(9) . . ?
C29 C28 H28 120.7 . . ?
C24 C29 C28 120.8(10) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N3 C30 H30A 109.6 . . ?
N3 C30 H30B 109.6 . . ?
C27 C30 N3 110.3(6) . . ?
C27 C30 H30A 109.6 . . ?
C27 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N3 C31 H31 119.9 . . ?
C32 C31 N3 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 118.7 . . ?
C31 C32 C33 122.5(6) . . ?
C33 C32 H32 118.7 . . ?
C32 C33 C36 121.6(5) . . ?
C32 C33 C34 113.6(5) . . ?
C34 C33 C36 124.7(4) . . ?
N3 C35 H35 119.6 . . ?
C34 C35 N3 120.8(6) . . ?
C34 C35 H35 119.6 . . ?
C33 C36 C41 124.1(4) . . ?
C37 C36 C33 118.5(5) . . ?
C37 C36 C41 117.4(5) . . ?
C36 C37 H37 118.7 . . ?
C38 C37 C36 122.7(5) . . ?
C38 C37 H37 118.7 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.5(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C40 C42 117.7(5) . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 C42 122.2(4) . . ?
N6 C41 C36 119.1(4) . . ?
N6 C41 C40 121.2(4) . . ?
C40 C41 C36 119.7(4) . . ?
C1 C5 C4 117.4(5) . . ?
C1 C5 C6 122.5(4) . . ?
C4 C5 C6 120.1(5) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 C42 120.9(5) . . ?
C44 C43 H43 119.6 . . ?
N4 C44 C43 121.3(5) . . ?
N4 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
N4 C45 H45 119.5 . . ?
N4 C45 C46 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C42 C46 H46 120.0 . . ?
C45 C46 C42 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
N4 C47 H47A 109.4 . . ?
N4 C47 H47B 109.4 . . ?
N4 C47 C48 111.0(4) . . ?
H47A C47 H47B 108.0 . . ?
C48 C47 H47A 109.4 . . ?
C48 C47 H47B 109.4 . . ?
C53 C48 C47 120.7(5) . . ?
C49 C48 C47 121.0(5) . . ?
C49 C48 C53 118.2(5) . . ?
C48 C53 H53 120.1 . . ?
C52 C53 C48 119.9(5) . . ?
C52 C53 H53 120.1 . . ?
C53 C52 H52 119.1 . . ?
C51 C52 C53 121.7(5) . . ?
C51 C52 H52 119.1 . . ?
C52 C51 C50 117.3(5) . . ?
C52 C51 C54 122.0(4) . . ?
C50 C51 C54 120.6(4) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 C51 121.6(4) . . ?
C49 C50 H50 119.2 . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.3(5) . . ?
C50 C49 H49 119.4 . . ?
C59 C54 C51 122.1(4) . . ?
C59 C54 C55 116.9(4) . . ?
C55 C54 C51 121.0(4) . . ?
C54 C59 H59 119.3 . . ?
C58 C59 C54 121.4(5) . . ?
C58 C59 H59 119.3 . . ?
C59 C58 H58 119.1 . . ?
C57 C58 C59 121.7(5) . . ?
C57 C58 H58 119.1 . . ?
C58 C57 C56 118.8(5) . . ?
C58 C57 C60 122.1(5) . . ?
C56 C57 C60 119.0(5) . . ?
C57 C56 H56 119.7 . . ?
C55 C56 C57 120.5(5) . . ?
C55 C56 H56 119.7 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55 119.7 . . ?
N1 C60 C57 110.0(4) . . ?
N1 C60 H60A 109.7 . . ?
N1 C60 H60B 109.7 . . ?
C57 C60 H60A 109.7 . . ?
C57 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C6 C7 C8 120.8(7) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
H9A N9 H9B 107.9 . . ?
C123 N9 H9A 110.6 . . ?
C123 N9 H9B 111.1 . . ?
C130 N8 C131 122.8(11) . . ?
C130 N8 C133 122.3(11) . . ?
C131 N8 C133 114.9(10) . . ?
C121 C120 H120 120.0 . . ?
C121 C120 C119 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C120 C121 N7 120.0 . . ?
N7 C121 H121 120.0 . . ?
C121 N7 C146 120.3(9) . 2_745 ?
C117 N7 C121 120.0 . . ?
C117 N7 C146 119.6(9) . 2_745 ?
N7 C117 H117 120.0 . . ?
N7 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C119 C118 H118 120.0 . . ?
C120 C119 C122 116.0(7) . . ?
C118 C119 C120 120.0 . . ?
C118 C119 C122 124.0(7) . . ?
C123 C122 C119 117.0(10) . . ?
C127 C122 C119 121.1(11) . . ?
C127 C122 C123 121.7(12) . . ?
N9 C123 C124 114.9(11) . . ?
C122 C123 N9 126.3(11) . . ?
C122 C123 C124 118.2(11) . . ?
C125 C124 C123 115.0(11) . . ?
C125 C124 C128 120.0(11) . . ?
C128 C124 C123 123.8(11) . . ?
C124 C125 H125 117.9 . . ?
C124 C125 C126 124.1(12) . . ?
C126 C125 H125 117.9 . . ?
C125 C126 H126 120.9 . . ?
C127 C126 C125 118.2(12) . . ?
C127 C126 H126 120.9 . . ?
C122 C127 H127 119.0 . . ?
C126 C127 C122 121.9(12) . . ?
C126 C127 H127 119.0 . . ?
C129 C128 C124 124.7(11) . . ?
C129 C128 C132 115.8(12) . . ?
C132 C128 C124 119.5(11) . . ?
C128 C129 H129 119.7 . . ?
C128 C129 C130 120.5(12) . . ?
C130 C129 H129 119.7 . . ?
N8 C130 C129 121.8(12) . . ?
N8 C130 H130 119.1 . . ?
C129 C130 H130 119.1 . . ?
C128 C132 H132 119.9 . . ?
C131 C132 C128 120.2(12) . . ?
C131 C132 H132 119.9 . . ?
N8 C131 H131 120.8 . . ?
C132 C131 N8 118.4(11) . . ?
C132 C131 H131 120.8 . . ?
N8 C133 H13B 109.3 . . ?
N8 C133 H13C 109.3 . . ?
N8 C133 C134 111.7(10) . . ?
H13B C133 H13C 107.9 . . ?
C134 C133 H13B 109.3 . . ?
C134 C133 H13C 109.3 . . ?
C139 C134 C133 122.1(11) . . ?
C139 C134 C135 117.3(12) . . ?
C135 C134 C133 120.6(11) . . ?
C134 C139 H139 119.1 . . ?
C138 C139 C134 121.8(13) . . ?
C138 C139 H139 119.1 . . ?
C139 C138 H138 118.9 . . ?
C139 C138 C137 122.2(13) . . ?
C137 C138 H138 118.9 . . ?
C138 C137 C136 122.5(13) . . ?
C138 C137 C140 117.6(12) . . ?
C136 C137 C140 119.8(11) . . ?
C137 C136 H136 121.9 . . ?
C137 C136 C135 116.1(12) . . ?
C135 C136 H136 121.9 . . ?
C134 C135 C136 119.8(12) . . ?
C134 C135 H135 120.1 . . ?
C136 C135 H135 120.1 . . ?
C145 C140 C137 124.6(11) . . ?
C145 C140 C141 116.3(12) . . ?
C141 C140 C137 118.8(11) . . ?
C140 C145 H145 118.1 . . ?
C144 C145 C140 123.7(12) . . ?
C144 C145 H145 118.1 . . ?
C145 C144 H144 119.8 . . ?
C145 C144 C143 120.4(12) . . ?
C143 C144 H144 119.8 . . ?
C144 C143 C142 121.1(12) . . ?
C144 C143 C146 116.2(11) . . ?
C142 C143 C146 122.7(11) . . ?
C140 C141 H141 118.8 . . ?
C140 C141 C142 122.3(12) . . ?
C142 C141 H141 118.8 . . ?
C143 C142 C141 115.9(11) . . ?
C143 C142 H142 122.1 . . ?
C141 C142 H142 122.1 . . ?
C148 N10 C152 120.0(4) . . ?
C148 N10 C147 120.3(4) . . ?
C152 N10 C147 119.8(4) . . ?
H12A N12 H12B 109.4 . . ?
C154 N12 H12A 109.4 . . ?
C154 N12 H12B 109.3 . . ?
C162 N11 C164 118.8(4) . . ?
C162 N11 C161 121.3(4) . . ?
C161 N11 C164 119.9(4) . . ?
C172 C171 C168 122.4(4) . . ?
C176 C171 C172 115.7(4) . . ?
C176 C171 C168 121.9(4) . . ?
C171 C172 H172 118.8 . . ?
C173 C172 C171 122.4(4) . . ?
C173 C172 H172 118.8 . . ?
C172 C173 H173 119.4 . . ?
C172 C173 C174 121.1(4) . . ?
C174 C173 H173 119.4 . . ?
C173 C174 C147 124.3(4) . 2_456 ?
C175 C174 C173 117.7(4) . . ?
C175 C174 C147 118.0(4) . 2_456 ?
C174 C175 H175 119.6 . . ?
C174 C175 C176 120.8(4) . . ?
C176 C175 H175 119.6 . . ?
C171 C176 C175 122.4(4) . . ?
C171 C176 H176 118.8 . . ?
C175 C176 H176 118.8 . . ?
C169 C168 C171 122.2(4) . . ?
C169 C168 C167 116.0(4) . . ?
C167 C168 C171 121.8(4) . . ?
C168 C169 H169 118.6 . . ?
C170 C169 C168 122.7(4) . . ?
C170 C169 H169 118.6 . . ?
C169 C170 H170 119.6 . . ?
C169 C170 C165 120.8(4) . . ?
C165 C170 H170 119.6 . . ?
C170 C165 C166 116.9(4) . . ?
C170 C165 C164 120.2(4) . . ?
C166 C165 C164 122.9(4) . . ?
C165 C166 H166 118.8 . . ?
C167 C166 C165 122.3(4) . . ?
C167 C166 H166 118.8 . . ?
C168 C167 H167 119.4 . . ?
C166 C167 C168 121.2(4) . . ?
C166 C167 H167 119.4 . . ?
N11 C164 C165 110.8(3) . . ?
N11 C164 H16B 109.5 . . ?
N11 C164 H16C 109.5 . . ?
C165 C164 H16B 109.5 . . ?
C165 C164 H16C 109.5 . . ?
H16B C164 H16C 108.1 . . ?
N11 C162 H162 119.3 . . ?
N11 C162 C163 121.5(4) . . ?
C163 C162 H162 119.3 . . ?
C162 C163 H163 120.2 . . ?
C162 C163 C159 119.5(5) . . ?
C159 C163 H163 120.2 . . ?
C163 C159 C160 118.4(4) . . ?
C163 C159 C155 120.8(4) . . ?
C160 C159 C155 120.7(4) . . ?
C159 C160 H160 120.4 . . ?
C161 C160 C159 119.2(4) . . ?
C161 C160 H160 120.4 . . ?
N11 C161 C160 120.0(5) . . ?
N11 C161 H161 120.0 . . ?
C160 C161 H161 120.0 . . ?
C154 C155 C159 121.3(4) . . ?
C156 C155 C159 117.7(4) . . ?
C156 C155 C154 120.9(4) . . ?
N12 C154 C155 120.6(4) . . ?
N12 C154 C153 120.9(4) . . ?
C155 C154 C153 118.4(4) . . ?
C154 C153 C150 122.2(4) . . ?
C158 C153 C154 119.2(4) . . ?
C158 C153 C150 118.6(4) . . ?
C155 C156 H156 119.4 . . ?
C155 C156 C157 121.1(4) . . ?
C157 C156 H156 119.4 . . ?
C156 C157 H157 120.7 . . ?
C158 C157 C156 118.7(4) . . ?
C158 C157 H157 120.7 . . ?
C153 C158 H158 119.1 . . ?
C157 C158 C153 121.7(4) . . ?
C157 C158 H158 119.1 . . ?
C149 C150 C153 123.0(4) . . ?
C149 C150 C151 117.4(4) . . ?
C151 C150 C153 119.6(4) . . ?
C150 C149 H149 120.2 . . ?
C148 C149 C150 119.7(5) . . ?
C148 C149 H149 120.2 . . ?
N10 C148 C149 121.8(5) . . ?
N10 C148 H148 119.1 . . ?
C149 C148 H148 119.1 . . ?
C150 C151 H151 119.8 . . ?
C152 C151 C150 120.4(5) . . ?
C152 C151 H151 119.8 . . ?
N10 C152 H152 119.6 . . ?
C151 C152 N10 120.8(5) . . ?
C151 C152 H152 119.6 . . ?
N10 C147 C174 111.8(4) . 2_456 ?
N10 C147 H14D 109.3 . . ?
N10 C147 H14E 109.3 . . ?
C174 C147 H14D 109.3 2_456 . ?
C174 C147 H14E 109.3 2_456 . ?
H14D C147 H14E 107.9 . . ?
N7 C146 C143 109.1(12) 2_745 . ?
N7 C146 H14B 109.9 2_745 . ?
N7 C146 H14C 109.9 2_745 . ?
C143 C146 H14B 109.9 . . ?
C143 C146 H14C 109.9 . . ?
H14B C146 H14C 108.3 . . ?
C33 C34 H34 118.8 . . ?
C35 C34 C33 122.5(6) . . ?
C35 C34 H34 118.8 . . ?

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
S4 C84 C85 C86 -180.0(5) . . . . ?
S3 C77 C78 C79 -172.3(4) . . . . ?
S2 C70 C71 C72 -173.8(4) . . . . ?
S1 C64 C65 C66 170.9(8) . . . . ?
S1A C64 C65 C66 -157.5(8) . . . . ?
O12 S4 C84 C83 126.1(5) . . . . ?
O12 S4 C84 C85 -53.4(6) . . . . ?
O11 S4 C84 C83 -113.0(7) . . . . ?
O11 S4 C84 C85 67.5(8) . . . . ?
O10 S4 C84 C83 6.2(6) . . . . ?
O10 S4 C84 C85 -173.4(6) . . . . ?
O8 S3 C77 C76 145.7(5) . . . . ?
O8 S3 C77 C78 -40.6(5) . . . . ?
O9 S3 C77 C76 -96.3(5) . . . . ?
O9 S3 C77 C78 77.4(5) . . . . ?
O7 S3 C77 C76 21.8(6) . . . . ?
O7 S3 C77 C78 -164.5(5) . . . . ?
O6 S2 C70 C69 -174.5(6) . . . . ?
O6 S2 C70 C71 1.5(6) . . . . ?
O3A S1A C64 C63 174.4(11) . . . . ?
O3A S1A C64 C65 -33.3(13) . . . . ?
O5 S2 C70 C69 -59.4(6) . . . . ?
O5 S2 C70 C71 116.7(5) . . . . ?
O4 S2 C70 C69 67.5(5) . . . . ?
O4 S2 C70 C71 -116.5(5) . . . . ?
O13 C61 C62 C63 179.7(7) . . . . ?
O13 C61 C62 C88 2.1(10) . . . . ?
O13 C61 C66 C65 179.0(7) . . . . ?
O13 C61 C66 C67 -3.5(9) . . . . ?
O3 S1 C64 C63 154.0(9) . . . . ?
O3 S1 C64 C65 -23.3(11) . . . . ?
O2 S1 C64 C63 -95.5(10) . . . . ?
O2 S1 C64 C65 87.3(10) . . . . ?
O2A S1A C64 C63 -68.1(12) . . . . ?
O2A S1A C64 C65 84.2(13) . . . . ?
O1 S1 C64 C63 30.9(11) . . . . ?
O1 S1 C64 C65 -146.4(10) . . . . ?
O33 S1A C64 C63 49.3(13) . . . . ?
O33 S1A C64 C65 -158.3(12) . . . . ?
C61 C62 C63 C64 -0.8(14) . . . . ?
C61 C62 C88 C86 102.9(9) . . . . ?
C61 C66 C67 C68 -99.5(7) . . . . ?
C62 C61 C66 C65 0.7(11) . . . . ?
C62 C61 C66 C67 178.2(6) . . . . ?
C62 C63 C64 S1 -172.4(8) . . . . ?
C62 C63 C64 S1A 157.0(8) . . . . ?
C62 C63 C64 C65 4.9(16) . . . . ?
C63 C62 C88 C86 -74.6(9) . . . . ?
C63 C64 C65 C66 -6.4(16) . . . . ?
C64 C65 C66 C61 3.6(14) . . . . ?
C64 C65 C66 C67 -173.9(9) . . . . ?
C65 C66 C67 C68 77.9(8) . . . . ?
C66 C61 C62 C63 -2.0(11) . . . . ?
C66 C61 C62 C88 -179.7(7) . . . . ?
C66 C67 C68 C69 -103.2(6) . . . . ?
C66 C67 C68 C73 73.4(6) . . . . ?
C67 C68 C69 C70 175.9(5) . . . . ?
C67 C68 C73 O14 6.8(7) . . . . ?
C67 C68 C73 C72 -175.0(4) . . . . ?
C68 C69 C70 S2 174.9(4) . . . . ?
C68 C69 C70 C71 -1.2(8) . . . . ?
C69 C68 C73 O14 -176.4(4) . . . . ?
C69 C68 C73 C72 1.8(7) . . . . ?
C69 C70 C71 C72 2.3(8) . . . . ?
C70 C71 C72 C73 -1.2(7) . . . . ?
C70 C71 C72 C74 178.7(5) . . . . ?
C71 C72 C73 O14 177.5(4) . . . . ?
C71 C72 C73 C68 -0.9(7) . . . . ?
C71 C72 C74 C75 101.6(5) . . . . ?
C72 C74 C75 C76 -79.7(6) . . . . ?
C72 C74 C75 C80 102.8(6) . . . . ?
C73 C68 C69 C70 -0.7(8) . . . . ?
C73 C72 C74 C75 -78.4(5) . . . . ?
C74 C72 C73 O14 -2.4(6) . . . . ?
C74 C72 C73 C68 179.2(4) . . . . ?
C74 C75 C76 C77 -179.2(5) . . . . ?
C74 C75 C80 O15 2.1(9) . . . . ?
C74 C75 C80 C79 -178.9(5) . . . . ?
C75 C76 C77 S3 172.8(4) . . . . ?
C75 C76 C77 C78 -0.9(8) . . . . ?
C76 C75 C80 O15 -175.5(5) . . . . ?
C76 C75 C80 C79 3.6(8) . . . . ?
C76 C77 C78 C79 1.4(8) . . . . ?
C77 C78 C79 C80 0.5(8) . . . . ?
C77 C78 C79 C81 -178.5(5) . . . . ?
C78 C79 C80 O15 176.1(5) . . . . ?
C78 C79 C80 C75 -3.0(8) . . . . ?
C78 C79 C81 C82 83.9(6) . . . . ?
C79 C81 C82 C83 -104.1(5) . . . . ?
C79 C81 C82 C87 76.4(6) . . . . ?
C80 C75 C76 C77 -1.6(8) . . . . ?
C80 C79 C81 C82 -95.0(6) . . . . ?
C81 C79 C80 O15 -4.9(8) . . . . ?
C81 C79 C80 C75 175.9(5) . . . . ?
C81 C82 C83 C84 -179.3(5) . . . . ?
C81 C82 C87 O16 2.1(7) . . . . ?
C81 C82 C87 C86 -178.6(5) . . . . ?
C82 C83 C84 S4 179.1(4) . . . . ?
C82 C83 C84 C85 -1.4(9) . . . . ?
C83 C82 C87 O16 -177.4(4) . . . . ?
C83 C82 C87 C86 1.9(7) . . . . ?
C83 C84 C85 C86 0.5(10) . . . . ?
C84 C85 C86 C87 1.5(9) . . . . ?
C84 C85 C86 C88 -175.5(6) . . . . ?
C85 C86 C87 O16 176.7(5) . . . . ?
C85 C86 C87 C82 -2.7(8) . . . . ?
C85 C86 C88 C62 101.4(7) . . . . ?
C87 C82 C83 C84 0.2(7) . . . . ?
C87 C86 C88 C62 -75.3(7) . . . . ?
C88 C62 C63 C64 177.0(9) . . . . ?
C88 C86 C87 O16 -6.3(8) . . . . ?
C88 C86 C87 C82 174.3(5) . . . . ?
S7 C107 C108 C103 174.8(3) . . . . ?
S5A C92 C91 C90 172.3(4) . . . . ?
S8 C114 C115 C110 -179.9(3) . . . . ?
S5 C92 C91 C90 178.6(5) . . . . ?
O27 S8 C114 C113 81.9(5) . . . . ?
O27 S8 C114 C115 -97.9(4) . . . . ?
O26 S8 C114 C113 -161.2(4) . . . . ?
O26 S8 C114 C115 19.0(5) . . . . ?
O28 S8 C114 C113 -38.1(5) . . . . ?
O28 S8 C114 C115 142.1(4) . . . . ?
O23 S7 C107 C106 -123.2(3) . . . . ?
O23 S7 C107 C108 58.4(3) . . . . ?
O25 S7 C107 C106 -3.0(4) . . . . ?
O25 S7 C107 C108 178.7(3) . . . . ?
O24 S7 C107 C106 118.1(4) . . . . ?
O24 S7 C107 C108 -60.3(4) . . . . ?
O29 C89 C90 C91 -176.8(4) . . . . ?
O29 C89 C90 C116 7.2(7) . . . . ?
O19A S5A C92 C93 -147.9(6) . . . . ?
O19A S5A C92 C91 37.4(6) . . . . ?
O19 S5 C92 C93 -166.6(9) . . . . ?
O19 S5 C92 C91 12.2(11) . . . . ?
O17A S5A C92 C93 91.2(6) . . . . ?
O17A S5A C92 C91 -83.4(6) . . . . ?
O17 S5 C92 C93 86.5(8) . . . . ?
O17 S5 C92 C91 -94.6(9) . . . . ?
O18A S5A C92 C93 -29.2(6) . . . . ?
O18A S5A C92 C91 156.1(6) . . . . ?
O18 S5 C92 C93 -47.6(11) . . . . ?
O18 S5 C92 C91 131.3(10) . . . . ?
O20 S6 C100 C99 -160.3(4) . . . . ?
O20 S6 C100 C101 22.0(5) . . . . ?
O21 S6 C100 C99 80.5(4) . . . . ?
O21 S6 C100 C101 -97.2(4) . . . . ?
O22 S6 C100 C99 -38.2(5) . . . . ?
O22 S6 C100 C101 144.1(4) . . . . ?
O30 C97 C96 C95 -3.1(6) . . . . ?
O30 C97 C96 C101 174.3(4) . . . . ?
C98 C99 C100 S6 -177.4(3) . . . . ?
C98 C99 C100 C101 0.3(6) . . . . ?
C98 C97 C96 C95 -180.0(4) . . . . ?
C98 C97 C96 C101 -2.6(6) . . . . ?
C99 C98 C97 O30 -173.2(4) . . . . ?
C99 C98 C97 C96 3.7(6) . . . . ?
C99 C98 C102 C103 80.8(5) . . . . ?
C95 C96 C101 C100 177.8(4) . . . . ?
C95 C94 C89 O29 -6.2(6) . . . . ?
C95 C94 C89 C90 174.5(4) . . . . ?
C97 C98 C99 C100 -2.6(6) . . . . ?
C97 C98 C102 C103 -97.2(4) . . . . ?
C97 C96 C101 C100 0.3(6) . . . . ?
C96 C95 C94 C93 105.9(5) . . . . ?
C96 C95 C94 C89 -71.6(6) . . . . ?
C96 C101 C100 S6 178.5(3) . . . . ?
C96 C101 C100 C99 0.8(6) . . . . ?
C93 C94 C89 O29 176.3(4) . . . . ?
C93 C94 C89 C90 -3.0(6) . . . . ?
C93 C92 C91 C90 -2.6(8) . . . . ?
C94 C95 C96 C97 93.1(5) . . . . ?
C94 C95 C96 C101 -84.3(5) . . . . ?
C94 C93 C92 S5A -172.4(4) . . . . ?
C94 C93 C92 S5 -178.9(5) . . . . ?
C94 C93 C92 C91 2.0(8) . . . . ?
C94 C89 C90 C91 2.5(7) . . . . ?
C94 C89 C90 C116 -173.5(4) . . . . ?
C92 C93 C94 C95 -176.9(5) . . . . ?
C92 C93 C94 C89 0.7(7) . . . . ?
C92 C91 C90 C116 176.3(5) . . . . ?
C92 C91 C90 C89 0.4(8) . . . . ?
C105 C106 C107 S7 -175.1(3) . . . . ?
C105 C106 C107 C108 3.2(6) . . . . ?
C106 C105 C109 C110 111.7(4) . . . . ?
C106 C105 C104 O31 175.2(3) . . . . ?
C106 C105 C104 C103 -5.9(5) . . . . ?
C106 C107 C108 C103 -3.7(6) . . . . ?
C107 C108 C103 C104 -0.7(6) . . . . ?
C107 C108 C103 C102 178.2(3) . . . . ?
C108 C103 C104 O31 -175.7(3) . . . . ?
C108 C103 C104 C105 5.5(5) . . . . ?
C108 C103 C102 C98 -107.1(4) . . . . ?
C116 C112 C113 C114 -175.3(4) . . . . ?
C116 C112 C111 O32 -6.1(6) . . . . ?
C116 C112 C111 C110 175.3(4) . . . . ?
C112 C116 C90 C91 -101.4(5) . . . . ?
C112 C116 C90 C89 74.4(6) . . . . ?
C112 C113 C114 S8 179.8(4) . . . . ?
C112 C113 C114 C115 -0.4(7) . . . . ?
C113 C112 C111 O32 178.4(4) . . . . ?
C113 C112 C111 C110 -0.2(7) . . . . ?
C113 C114 C115 C110 0.3(7) . . . . ?
C90 C116 C112 C113 71.7(5) . . . . ?
C90 C116 C112 C111 -103.7(5) . . . . ?
C114 C115 C110 C109 178.8(4) . . . . ?
C114 C115 C110 C111 -0.1(6) . . . . ?
C115 C110 C109 C105 -78.3(5) . . . . ?
C115 C110 C111 O32 -178.5(4) . . . . ?
C115 C110 C111 C112 0.1(6) . . . . ?
C109 C105 C106 C107 -177.3(3) . . . . ?
C109 C105 C104 O31 -6.0(5) . . . . ?
C109 C105 C104 C103 173.0(3) . . . . ?
C109 C110 C111 O32 2.6(6) . . . . ?
C109 C110 C111 C112 -178.8(4) . . . . ?
C111 C112 C113 C114 0.4(7) . . . . ?
C111 C110 C109 C105 100.6(5) . . . . ?
C104 C105 C106 C107 1.5(5) . . . . ?
C104 C105 C109 C110 -67.1(5) . . . . ?
C104 C103 C102 C98 71.8(5) . . . . ?
C102 C98 C99 C100 179.3(4) . . . . ?
C102 C98 C97 O30 4.9(6) . . . . ?
C102 C98 C97 C96 -178.2(4) . . . . ?
C102 C103 C104 O31 5.5(5) . . . . ?
C102 C103 C104 C105 -173.4(3) . . . . ?
F1A C1A C4A N3A -179.9(5) . . . . ?
N1A C2A C1A F1A 0.6(7) . . . . ?
N1A C2A C1A C4A 177.7(5) . . . . ?
N2A C2A C1A F1A 179.5(4) . . . . ?
N2A C2A C1A C4A -3.5(7) . . . . ?
C3A N2A C2A N1A 179.4(4) . . . . ?
C3A N2A C2A C1A 0.5(7) . . . . ?
C3A N3A C4A C1A 0.1(8) . . . . ?
C2A N2A C3A O1A -176.9(4) . . . . ?
C2A N2A C3A N3A 2.5(6) . . . . ?
C2A C1A C4A N3A 3.2(8) . . . . ?
C4A N3A C3A O1A 176.6(5) . . . . ?
C4A N3A C3A N2A -2.9(6) . . . . ?
F1B C1B C2B N3B 0.6(6) . . . . ?
F1B C1B C2B N1B -179.5(4) . . . . ?
N2B C4B C1B F1B 178.1(4) . . . . ?
N2B C4B C1B C2B 1.4(7) . . . . ?
C3B N2B C4B C1B 1.9(7) . . . . ?
C3B N1B C2B N3B -179.4(4) . . . . ?
C3B N1B C2B C1B 0.8(6) . . . . ?
C4B N2B C3B O1B 176.0(4) . . . . ?
C4B N2B C3B N1B -3.8(7) . . . . ?
C4B C1B C2B N3B 177.4(4) . . . . ?
C4B C1B C2B N1B -2.8(7) . . . . ?
C2B N1B C3B O1B -177.5(4) . . . . ?
C2B N1B C3B N2B 2.3(6) . . . . ?
F1C C1C C4C N2C -178.7(5) . . . . ?
N3C C2C C1C F1C -0.8(7) . . . . ?
N3C C2C C1C C4C 176.6(5) . . . . ?
N1C C2C C1C F1C 178.7(4) . . . . ?
N1C C2C C1C C4C -3.8(8) . . . . ?
C3C N1C C2C N3C 179.9(4) . . . . ?
C3C N1C C2C C1C 0.3(7) . . . . ?
C3C N2C C4C C1C -1.0(8) . . . . ?
C2C N1C C3C O1C -178.8(4) . . . . ?
C2C N1C C3C N2C 2.7(7) . . . . ?
C2C C1C C4C N2C 4.1(9) . . . . ?
C4C N2C C3C O1C 179.0(5) . . . . ?
C4C N2C C3C N1C -2.5(8) . . . . ?
N1 C3 C4 C5 0.4(7) . . . . ?
N2 C15 C16 C12 0.0 . . . . ?
N2 C17 C18 C19 151.2(14) . . . . ?
N2 C17 C18 C23 -24(2) . . . . ?
C15 N2 C14 C13 0.0 . . . . ?
C15 N2 C17 C18 -85.6(15) . . . . ?
C15 C16 C12 C13 0.0 . . . . ?
C15 C16 C12 C10 -179.7(5) . . . . ?
C16 C12 C13 C14 0.0 . . . . ?
C16 C12 C10 C9 -140.9(5) . . . . ?
C16 C12 C10 C11 39.1(7) . . . . ?
C12 C13 C14 N2 0.0 . . . . ?
C12 C10 C11 N5 3.2(8) . . . . ?
C12 C10 C11 C6 -176.4(5) . . . . ?
C13 C12 C10 C9 39.3(7) . . . . ?
C13 C12 C10 C11 -140.6(5) . . . . ?
C14 N2 C15 C16 0.0 . . . . ?
C14 N2 C17 C18 90.4(14) . . . . ?
N3 C31 C32 C33 0.4(9) . . . . ?
N3 C35 C34 C33 -1.3(11) . . . . ?
N4 C45 C46 C42 1.4(6) . . . . ?
N4 C47 C48 C53 -124.5(5) . . . . ?
N4 C47 C48 C49 56.5(6) . . . . ?
C2 N1 C3 C4 -3.4(7) . . . . ?
C2 N1 C60 C57 93.0(6) . . . . ?
C2 C1 C5 C4 -1.9(7) . . . . ?
C2 C1 C5 C6 -179.9(5) . . . . ?
C3 N1 C2 C1 3.9(7) . . . . ?
C3 N1 C60 C57 -83.6(6) . . . . ?
C3 C4 C5 C1 2.3(7) . . . . ?
C3 C4 C5 C6 -179.7(4) . . . . ?
C39 C40 C41 N6 174.4(4) . . . . ?
C39 C40 C41 C36 -4.1(6) . . . . ?
C42 C40 C41 N6 -6.1(6) . . . . ?
C42 C40 C41 C36 175.3(4) . . . . ?
C42 C43 C44 N4 0.6(7) . . . . ?
C8 C9 C10 C12 179.3(6) . . . . ?
C8 C9 C10 C11 -0.8(9) . . . . ?
C9 C8 C7 C6 1.0(8) . . . . ?
C9 C10 C11 N5 -176.7(5) . . . . ?
C9 C10 C11 C6 3.7(7) . . . . ?
C10 C12 C13 C14 179.7(5) . . . . ?
C11 C6 C5 C1 -43.4(7) . . . . ?
C11 C6 C5 C4 138.7(5) . . . . ?
C11 C6 C7 C8 2.0(7) . . . . ?
C17 N2 C15 C16 176.2(7) . . . . ?
C17 N2 C14 C13 -175.8(7) . . . . ?
C17 C18 C19 C20 176.8(14) . . . . ?
C17 C18 C23 C22 -177.8(14) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C19 C18 C23 C22 7(2) . . . . ?
C19 C20 C21 C22 2.6(19) . . . . ?
C19 C20 C21 C24 179.5(11) . . . . ?
C20 C21 C22 C23 -3.2(18) . . . . ?
C20 C21 C24 C25 -33.9(13) . . . . ?
C20 C21 C24 C29 144.1(10) . . . . ?
C21 C22 C23 C18 -1.6(18) . . . . ?
C21 C24 C25 C26 176.2(8) . . . . ?
C21 C24 C29 C28 -179.5(7) . . . . ?
C22 C21 C24 C25 143.1(12) . . . . ?
C22 C21 C24 C29 -38.9(13) . . . . ?
C23 C18 C19 C20 -8(2) . . . . ?
C24 C21 C22 C23 -180.0(9) . . . . ?
C24 C25 C26 C27 1.3(15) . . . . ?
C25 C24 C29 C28 -1.5(13) . . . . ?
C25 C26 C27 C28 2.2(13) . . . . ?
C25 C26 C27 C30 177.8(8) . . . . ?
C26 C27 C28 C29 -5.1(11) . . . . ?
C26 C27 C30 N3 -76.4(10) . . . . ?
C27 C28 C29 C24 4.9(11) . . . . ?
C28 C27 C30 N3 99.3(8) . . . . ?
C29 C24 C25 C26 -1.6(15) . . . . ?
C30 N3 C31 C32 -173.2(6) . . . . ?
C30 N3 C35 C34 173.5(7) . . . . ?
C30 C27 C28 C29 179.1(7) . . . . ?
C31 N3 C30 C27 92.6(9) . . . . ?
C31 N3 C35 C34 -2.3(11) . . . . ?
C31 C32 C33 C36 178.8(5) . . . . ?
C31 C32 C33 C34 -3.6(8) . . . . ?
C32 C33 C36 C37 39.6(7) . . . . ?
C32 C33 C36 C41 -139.4(5) . . . . ?
C32 C33 C34 C35 4.0(9) . . . . ?
C33 C36 C37 C38 -178.9(5) . . . . ?
C33 C36 C41 N6 4.0(6) . . . . ?
C33 C36 C41 C40 -177.4(4) . . . . ?
C35 N3 C30 C27 -83.2(9) . . . . ?
C35 N3 C31 C32 2.7(10) . . . . ?
C36 C33 C34 C35 -178.5(6) . . . . ?
C36 C37 C38 C39 -3.4(8) . . . . ?
C37 C36 C41 N6 -175.0(4) . . . . ?
C37 C36 C41 C40 3.6(6) . . . . ?
C38 C39 C40 C42 -178.5(4) . . . . ?
C38 C39 C40 C41 0.9(7) . . . . ?
C40 C39 C38 C37 2.8(7) . . . . ?
C40 C42 C43 C44 177.3(4) . . . . ?
C40 C42 C46 C45 -178.2(4) . . . . ?
C41 C36 C37 C38 0.1(7) . . . . ?
C5 C1 C2 N1 -1.2(8) . . . . ?
C5 C6 C11 N5 -4.6(7) . . . . ?
C5 C6 C11 C10 175.0(4) . . . . ?
C5 C6 C7 C8 -177.3(5) . . . . ?
C43 C42 C40 C39 -38.1(6) . . . . ?
C43 C42 C40 C41 142.4(4) . . . . ?
C43 C42 C46 C45 -3.5(6) . . . . ?
C44 N4 C45 C46 1.8(6) . . . . ?
C44 N4 C47 C48 -93.2(5) . . . . ?
C45 N4 C44 C43 -2.8(6) . . . . ?
C45 N4 C47 C48 82.6(5) . . . . ?
C46 C42 C40 C39 136.4(4) . . . . ?
C46 C42 C40 C41 -43.1(6) . . . . ?
C46 C42 C43 C44 2.5(6) . . . . ?
C47 N4 C44 C43 173.0(4) . . . . ?
C47 N4 C45 C46 -174.0(4) . . . . ?
C47 C48 C53 C52 -179.2(5) . . . . ?
C47 C48 C49 C50 179.6(4) . . . . ?
C48 C53 C52 C51 0.2(8) . . . . ?
C53 C48 C49 C50 0.7(7) . . . . ?
C53 C52 C51 C50 -0.6(7) . . . . ?
C53 C52 C51 C54 177.0(4) . . . . ?
C52 C51 C50 C49 1.1(6) . . . . ?
C52 C51 C54 C59 -21.6(7) . . . . ?
C52 C51 C54 C55 160.8(4) . . . . ?
C51 C50 C49 C48 -1.1(7) . . . . ?
C51 C54 C59 C58 -177.6(5) . . . . ?
C51 C54 C55 C56 176.8(4) . . . . ?
C50 C51 C54 C59 155.9(5) . . . . ?
C50 C51 C54 C55 -21.7(6) . . . . ?
C49 C48 C53 C52 -0.2(7) . . . . ?
C54 C51 C50 C49 -176.6(4) . . . . ?
C54 C59 C58 C57 2.0(9) . . . . ?
C59 C54 C55 C56 -0.9(7) . . . . ?
C59 C58 C57 C56 -3.2(9) . . . . ?
C59 C58 C57 C60 -179.9(5) . . . . ?
C58 C57 C56 C55 2.3(8) . . . . ?
C58 C57 C60 N1 100.4(6) . . . . ?
C57 C56 C55 C54 -0.3(7) . . . . ?
C56 C57 C60 N1 -76.4(7) . . . . ?
C55 C54 C59 C58 0.1(7) . . . . ?
C60 N1 C2 C1 -172.9(5) . . . . ?
C60 N1 C3 C4 173.3(4) . . . . ?
C60 C57 C56 C55 179.2(5) . . . . ?
C7 C6 C11 N5 176.1(4) . . . . ?
C7 C6 C11 C10 -4.4(7) . . . . ?
C7 C6 C5 C1 136.0(5) . . . . ?
C7 C6 C5 C4 -42.0(7) . . . . ?
C7 C8 C9 C10 -1.6(9) . . . . ?
N9 C123 C124 C125 -179.6(11) . . . . ?
N9 C123 C124 C128 -11.9(17) . . . . ?
N8 C133 C134 C139 -172.7(11) . . . . ?
N8 C133 C134 C135 7.1(16) . . . . ?
C120 C121 N7 C117 0.0 . . . . ?
C120 C121 N7 C146 -176.0(9) . . . 2_745 ?
C120 C119 C122 C123 119.9(10) . . . . ?
C120 C119 C122 C127 -64.0(13) . . . . ?
C121 C120 C119 C118 0.0 . . . . ?
C121 C120 C119 C122 -178.9(9) . . . . ?
C121 N7 C117 C118 0.0 . . . . ?
N7 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C117 C118 C119 C122 178.8(9) . . . . ?
C118 C119 C122 C123 -58.9(13) . . . . ?
C118 C119 C122 C127 117.1(11) . . . . ?
C119 C120 C121 N7 0.0 . . . . ?
C119 C122 C123 N9 -1.8(19) . . . . ?
C119 C122 C123 C124 168.6(10) . . . . ?
C119 C122 C127 C126 -170.2(11) . . . . ?
C122 C123 C124 C125 9.0(17) . . . . ?
C122 C123 C124 C128 176.7(12) . . . . ?
C123 C122 C127 C126 6(2) . . . . ?
C123 C124 C125 C126 -9.3(18) . . . . ?
C123 C124 C128 C129 77.0(17) . . . . ?
C123 C124 C128 C132 -101.3(14) . . . . ?
C124 C125 C126 C127 7.7(19) . . . . ?
C124 C128 C129 C130 176.0(12) . . . . ?
C124 C128 C132 C131 -177.3(11) . . . . ?
C125 C124 C128 C129 -115.9(15) . . . . ?
C125 C124 C128 C132 65.8(16) . . . . ?
C125 C126 C127 C122 -5.2(19) . . . . ?
C127 C122 C123 N9 -177.8(12) . . . . ?
C127 C122 C123 C124 -7.4(18) . . . . ?
C128 C124 C125 C126 -177.5(12) . . . . ?
C128 C129 C130 N8 7.3(19) . . . . ?
C128 C132 C131 N8 -3.7(18) . . . . ?
C129 C128 C132 C131 4.2(18) . . . . ?
C130 N8 C131 C132 5.0(18) . . . . ?
C130 N8 C133 C134 -99.8(14) . . . . ?
C132 C128 C129 C130 -5.7(17) . . . . ?
C131 N8 C130 C129 -6.7(19) . . . . ?
C131 N8 C133 C134 82.0(12) . . . . ?
C133 N8 C130 C129 175.3(11) . . . . ?
C133 N8 C131 C132 -176.9(11) . . . . ?
C133 C134 C139 C138 -174.2(12) . . . . ?
C133 C134 C135 C136 176.8(11) . . . . ?
C134 C139 C138 C137 -5(2) . . . . ?
C139 C134 C135 C136 -3.4(18) . . . . ?
C139 C138 C137 C136 1(2) . . . . ?
C139 C138 C137 C140 179.3(12) . . . . ?
C138 C137 C136 C135 1.2(19) . . . . ?
C138 C137 C140 C145 29.0(19) . . . . ?
C138 C137 C140 C141 -157.8(12) . . . . ?
C137 C136 C135 C134 0.0(18) . . . . ?
C137 C140 C145 C144 177.6(12) . . . . ?
C137 C140 C141 C142 -179.0(11) . . . . ?
C136 C137 C140 C145 -153.0(13) . . . . ?
C136 C137 C140 C141 20.2(18) . . . . ?
C135 C134 C139 C138 6.1(19) . . . . ?
C140 C137 C136 C135 -176.8(11) . . . . ?
C140 C145 C144 C143 0(2) . . . . ?
C140 C141 C142 C143 1.9(18) . . . . ?
C145 C140 C141 C142 -5.2(18) . . . . ?
C145 C144 C143 C142 -3.8(19) . . . . ?
C145 C144 C143 C146 177.9(13) . . . . ?
C144 C143 C142 C141 2.7(18) . . . . ?
C144 C143 C146 N7 168(3) . . . 2_745 ?
C141 C140 C145 C144 4.2(19) . . . . ?
C142 C143 C146 N7 -10(4) . . . 2_745 ?
N12 C154 C153 C158 -178.3(5) . . . . ?
N12 C154 C153 C150 0.1(8) . . . . ?
N11 C162 C163 C159 -2.0(6) . . . . ?
C171 C172 C173 C174 -0.7(9) . . . . ?
C171 C168 C169 C170 -179.4(4) . . . . ?
C171 C168 C167 C166 178.1(5) . . . . ?
C172 C171 C176 C175 0.0(7) . . . . ?
C172 C171 C168 C169 177.9(5) . . . . ?
C172 C171 C168 C167 -2.7(7) . . . . ?
C172 C173 C174 C175 0.4(8) . . . . ?
C172 C173 C174 C147 178.3(5) . . . 2_456 ?
C173 C174 C175 C176 0.1(7) . . . . ?
C174 C175 C176 C171 -0.3(7) . . . . ?
C176 C171 C172 C173 0.5(8) . . . . ?
C176 C171 C168 C169 -3.4(6) . . . . ?
C176 C171 C168 C167 176.1(4) . . . . ?
C168 C171 C172 C173 179.4(5) . . . . ?
C168 C171 C176 C175 -178.9(4) . . . . ?
C168 C169 C170 C165 0.5(7) . . . . ?
C169 C168 C167 C166 -2.4(7) . . . . ?
C169 C170 C165 C166 -0.7(7) . . . . ?
C169 C170 C165 C164 177.1(4) . . . . ?
C170 C165 C166 C167 -0.6(8) . . . . ?
C170 C165 C164 N11 138.2(4) . . . . ?
C165 C166 C167 C168 2.3(8) . . . . ?
C166 C165 C164 N11 -44.1(6) . . . . ?
C167 C168 C169 C170 1.1(7) . . . . ?
C164 N11 C162 C163 177.9(4) . . . . ?
C164 N11 C161 C160 -176.3(4) . . . . ?
C164 C165 C166 C167 -178.4(5) . . . . ?
C162 N11 C164 C165 -77.0(5) . . . . ?
C162 N11 C161 C160 3.1(7) . . . . ?
C162 C163 C159 C160 3.6(6) . . . . ?
C162 C163 C159 C155 -179.7(4) . . . . ?
C163 C159 C160 C161 -2.0(6) . . . . ?
C163 C159 C155 C154 118.9(5) . . . . ?
C163 C159 C155 C156 -57.5(6) . . . . ?
C159 C160 C161 N11 -1.3(7) . . . . ?
C159 C155 C154 N12 2.4(8) . . . . ?
C159 C155 C154 C153 -176.2(4) . . . . ?
C159 C155 C156 C157 176.6(4) . . . . ?
C160 C159 C155 C154 -64.4(6) . . . . ?
C160 C159 C155 C156 119.2(5) . . . . ?
C161 N11 C164 C165 102.4(5) . . . . ?
C161 N11 C162 C163 -1.4(6) . . . . ?
C155 C159 C160 C161 -178.7(4) . . . . ?
C155 C154 C153 C158 0.3(7) . . . . ?
C155 C154 C153 C150 178.7(5) . . . . ?
C155 C156 C157 C158 -0.8(6) . . . . ?
C154 C155 C156 C157 0.2(7) . . . . ?
C154 C153 C158 C157 -1.0(7) . . . . ?
C154 C153 C150 C149 48.5(7) . . . . ?
C154 C153 C150 C151 -132.1(5) . . . . ?
C153 C150 C149 C148 178.5(5) . . . . ?
C153 C150 C151 C152 -179.5(5) . . . . ?
C156 C155 C154 N12 178.7(5) . . . . ?
C156 C155 C154 C153 0.1(7) . . . . ?
C156 C157 C158 C153 1.2(6) . . . . ?
C158 C153 C150 C149 -133.1(5) . . . . ?
C158 C153 C150 C151 46.3(6) . . . . ?
C150 C153 C158 C157 -179.4(4) . . . . ?
C150 C149 C148 N10 1.8(8) . . . . ?
C150 C151 C152 N10 0.4(8) . . . . ?
C149 C150 C151 C152 -0.1(7) . . . . ?
C148 N10 C152 C151 0.5(8) . . . . ?
C148 N10 C147 C174 -88.5(5) . . . 2_456 ?
C151 C150 C149 C148 -0.9(7) . . . . ?
C152 N10 C148 C149 -1.5(8) . . . . ?
C152 N10 C147 C174 89.9(5) . . . 2_456 ?
C147 N10 C148 C149 176.9(5) . . . . ?
C147 N10 C152 C151 -178.0(5) . . . . ?
C147 C174 C175 C176 -178.0(4) 2_456 . . . ?
C146 N7 C117 C118 176.0(9) 2_745 . . . ?
C146 C143 C142 C141 -179.1(13) . . . . ?
C34 C33 C36 C37 -137.7(5) . . . . ?
C34 C33 C36 C41 43.4(7) . . . . ?

_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 -0.664 -0.766 0.617 3455.4 1016.5 '102 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.227
_oxdiff_exptl_absorpt_empirical_full_min 0.578
