# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_mayao_0410_auto
_database_code_depnum_ccdc_archive 'CCDC 2423790'
loop_
_audit_author_name
_audit_author_address
'yao Ma'
;Lzu
China
;
_audit_update_record             
;
2025-02-14 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H94 N2 O20 S4'
_chemical_formula_sum            'C84 H92 N2 O20 S4'
_chemical_formula_weight         1577.83
_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      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                   15.8904(3)
_cell_length_b                   18.3627(6)
_cell_length_c                   20.0324(4)
_cell_angle_alpha                99.057(2)
_cell_angle_beta                 96.562(2)
_cell_angle_gamma                93.372(2)
_cell_volume                     5717.0(2)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    15340
_cell_measurement_temperature    149.99(12)
_cell_measurement_theta_max      75.9130
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.780
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2502
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1004
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71860
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.570
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -74.00 -38.00   0.50    8.00    --  -44.30 109.00 -37.00   72
  2  ω      9.00  85.00   0.50    8.00    --   44.30-109.00-133.00  152
  3  ω   -107.00 -81.00   0.50   17.00    -- -100.00 109.00 -37.00   52
  4  ω   -162.00-130.00   0.50   17.00    -- -100.00-109.00-133.00   64
  5  ω    129.00 154.00   0.50   17.00    --  109.64 109.00 -37.00   50
  6  ω     79.00 107.00   0.50   17.00    --  109.64-109.00-133.00   56
  7  ω    -30.00  35.00   0.50    8.00    --  -44.30  19.00  60.00  130
  8  ω    -30.00  35.00   0.50    8.00    --  -44.30  19.00 120.00  130
  9  ω     43.00 118.00   0.50    8.00    --   44.30 179.00 120.00  150
 10  ω    -12.00  14.00   0.50    8.00    --   44.30 -19.00-150.00   52
 11  ω     17.00 114.00   0.50    8.00    --   44.30  77.00 -30.00  194
 12  ω     50.00 120.00   0.50    8.00    --   44.30-179.00-120.00  140
 13  ω    -95.00 -69.00   0.50   17.00    -- -100.00 125.00 150.00   52
 14  ω    -55.00 -30.00   0.50   17.00    -- -100.00 125.00   0.00   50
 15  ω    -67.00 -41.00   0.50   17.00    -- -100.00 125.00 150.00   52
 16  ω    -54.00 -29.00   0.50   17.00    -- -100.00  45.00 120.00   50
 17  ω   -172.00 -70.00   0.50   17.00    -- -100.00 -15.00 150.00  204
 18  ω    -54.00 -25.00   0.50   17.00    -- -100.00  45.00  90.00   58
 19  ω    -54.00 -28.00   0.50   17.00    -- -100.00  45.00 -60.00   52
 20  ω   -112.00 -29.00   0.50   17.00    -- -100.00 125.00 -60.00  166
 21  ω   -169.00-142.00   0.50   17.00    -- -100.00-125.00-180.00   54
 22  ω   -174.00 -79.00   0.50   17.00    -- -100.00 -45.00  90.00  190
 23  ω   -145.00 -86.00   0.50   17.00    -- -100.00 -45.00 -60.00  118
 24  ω   -135.00 -85.00   0.50   17.00    -- -100.00-125.00-180.00  100
 25  ω    -54.00 -29.00   0.50   17.00    -- -100.00  45.00-180.00   50
 26  ω   -111.00 -31.00   0.50   17.00    -- -100.00 125.00 120.00  160
 27  ω   -132.00 -79.00   0.50   17.00    -- -100.00 154.00 129.58  106
 28  ω   -111.00 -76.00   0.50   17.00    -- -100.00 125.00   0.00   70
 29  ω   -122.00 -63.00   0.50   17.00    -- -100.00 139.00-173.54  118
 30  ω    -72.00 -29.00   0.50   17.00    -- -100.00  61.00 -60.00   86
 31  ω     45.00  99.00   0.50   17.00    --  109.64 -77.00  60.00  108
 32  ω     38.00  95.00   0.50   17.00    --  109.64 -77.00  30.00  114
 33  ω     36.00  61.00   0.50   17.00    --  109.64 -61.00 150.00   50
 34  ω     92.00 174.00   0.50   17.00    --  109.64  45.00-120.00  164
 35  ω     73.00 102.00   0.50   17.00    --  109.64 -94.00 -30.00   58
 36  ω     79.00 106.00   0.50   17.00    --  109.64 -94.00  60.00   54
 37  ω     69.00 108.00   0.50   17.00    --  109.64-125.00 -30.00   78
 38  ω     40.00  77.00   0.50   17.00    --  109.64-125.00-180.00   74
 39  ω     39.00 107.00   0.50   17.00    --  109.64-125.00  60.00  136
 40  ω     43.00  68.00   0.50   17.00    --  109.64 -61.00 -90.00   50
 41  ω     44.00 103.00   0.50   17.00    --  109.64 -77.00-180.00  118
 42  ω     78.00 128.00   0.50   17.00    --  109.64  15.00  30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0032676000
_diffrn_orient_matrix_UB_12      0.0822497000
_diffrn_orient_matrix_UB_13      -0.0067183000
_diffrn_orient_matrix_UB_21      -0.0093201000
_diffrn_orient_matrix_UB_22      0.0192290000
_diffrn_orient_matrix_UB_23      0.0763419000
_diffrn_orient_matrix_UB_31      0.0973889000
_diffrn_orient_matrix_UB_32      0.0113011000
_diffrn_orient_matrix_UB_33      0.0169657000
_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                13165
_reflns_number_total             22597
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1501
_refine_ls_number_reflns         22597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1859
_refine_ls_wR_factor_ref         0.2189
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B), C30(H30A,H30B), C32(H32A,
 H32B), C35(H35A,H35B), C42(H42A,H42B), C44(H44A,H44B), C47(H47A,H47B),
 C52(H52A,H52B), C60(H60A,H60B), C63(H63A,H63B), C81(H81A,H81B), C93(H93A,H93B),
  C99(H99A,H99B), C120(H12A,H12B), C130(H13A,H13B), C133(H13C,H13D), C138(H13E,
 H13F), C143(H14A,H14B), C144(H14C,H14D), C153(H15A,H15B), C156(H15C,H15D),
 C158(H15E,H15F), C167(H16D,H16E), C168(H16F,H16G), C171(H17A,H17B), C180(H18A,
 H18B), C183(H18C,H18D), C189(H18E,H18F), C220(H22A,H22B), C225(H22C,H22D),
 C230(H23C,H23D), C231(H23E,H23F), C233(H23G,H23H), C234(H23I,H23J), C242(H24A,
 H24B), C245(H24C,H24D), C251(H25A,H25B), C254(H25C,H25D), C261(H26A,H26B),
 C265(H26C,H26D), C276(H27F,H27G), C287(H28A,H28B), C297(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 N26(H26), N106(H106), C69(H69), C82(H82), N227(H227), C283(H283)
2.c Idealised Me refined as rotating group:
 C58(H58A,H58B,H58C), C66(H66A,H66B,H66C), C73(H73A,H73B,H73C), C77(H77A,H77B,
 H77C), C104(H10A,H10B,H10C), C148(H14E,H14F,H14G), C164(H16A,H16B,H16C),
 C177(H17C,H17D,H17E), C192(H19C,H19D,H19E), C195(H19F,H19G,H19H), C258(H25E,
 H25F,H25G), C268(H26E,H26F,H26G), C275(H27C,H27D,H27E), C279(H27H,H27I,H27J),
 C300(H30C,H30D,H30E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.17166(4) 0.77530(5) 0.56482(5) 0.0314(2) Uani 1 1 d . . . . .
S31 S 0.04714(4) 0.57745(5) 0.74107(5) 0.0317(2) Uani 1 1 d . . . . .
S119 S 0.35562(4) 0.29655(5) 0.03667(5) 0.0328(2) Uani 1 1 d . . . . .
S139 S 0.58366(4) 0.09838(5) 0.20473(5) 0.0326(2) Uani 1 1 d . . . . .
O3 O -0.14521(13) 0.85199(15) 0.57544(13) 0.0367(6) Uani 1 1 d . . . . .
O4 O -0.26065(12) 0.75418(16) 0.54891(14) 0.0399(6) Uani 1 1 d . . . . .
O12 O -0.14628(13) 0.76234(15) 0.38968(13) 0.0358(6) Uani 1 1 d . . . . .
O15 O -0.18228(14) 0.77837(16) 0.74238(14) 0.0418(6) Uani 1 1 d . . . . .
O20 O -0.04020(13) 0.68101(15) 0.33554(13) 0.0369(6) Uani 1 1 d . . . . .
O22 O -0.09746(13) 0.70185(16) 0.81099(13) 0.0404(6) Uani 1 1 d . . . . .
O45 O 0.11562(13) 0.61299(15) 0.79077(13) 0.0379(6) Uani 1 1 d . . . . .
O46 O -0.00017(13) 0.51476(15) 0.75610(14) 0.0386(6) Uani 1 1 d . . . . .
O54 O 0.21542(13) 0.46966(14) 0.53313(13) 0.0333(5) Uani 1 1 d . . . . .
O67 O 0.19942(13) 0.47031(16) 0.66018(13) 0.0377(6) Uani 1 1 d . . . . .
O96 O 0.24604(13) 0.44336(15) 0.25851(13) 0.0346(6) Uani 1 1 d . . . . .
O115 O 0.23934(13) 0.43040(16) 0.12859(13) 0.0380(6) Uani 1 1 d . . . . .
O123 O 0.51571(12) 0.23731(14) 0.44844(13) 0.0326(5) Uani 1 1 d . . . . .
O125 O 0.40026(14) 0.35196(15) 0.00868(14) 0.0387(6) Uani 1 1 d . . . . .
O126 O 0.27718(13) 0.26139(16) -0.00027(14) 0.0408(6) Uani 1 1 d . . . . .
O134 O 0.59922(13) 0.13604(15) 0.38572(14) 0.0369(6) Uani 1 1 d . . . . .
O145 O 0.47502(15) 0.15609(16) -0.04166(14) 0.0416(6) Uani 1 1 d . . . . .
O149 O 0.54417(14) 0.02600(15) 0.20119(14) 0.0409(6) Uani 1 1 d . . . . .
O150 O 0.67443(12) 0.10638(16) 0.20863(14) 0.0401(6) Uani 1 1 d . . . . .
O157 O 0.56570(14) 0.08102(16) 0.02366(14) 0.0425(7) Uani 1 1 d . . . . .
N26 N 0.06559(15) 0.59033(17) 0.41000(16) 0.0316(6) Uani 1 1 d . . . . .
H26 H 0.071314 0.587335 0.366492 0.038 Uiso 1 1 calc R U . . .
N106 N 0.40313(15) 0.32340(16) 0.37793(16) 0.0311(6) Uani 1 1 d . . . . .
H106 H 0.405375 0.330704 0.422597 0.037 Uiso 1 1 calc R U . . .
C1 C 0.52684(18) 0.1293(2) 0.06516(19) 0.0333(8) Uani 1 1 d . . . . .
C5 C -0.11255(18) 0.7255(2) 0.50226(19) 0.0322(8) Uani 1 1 d . . . . .
C6 C -0.12727(18) 0.7309(2) 0.63520(19) 0.0319(8) Uani 1 1 d . . . . .
C7 C -0.06183(18) 0.6811(2) 0.53779(18) 0.0302(7) Uani 1 1 d . . . . .
C8 C -0.10435(17) 0.72434(19) 0.43332(19) 0.0297(7) Uani 1 1 d . . . . .
C9 C -0.13336(17) 0.7353(2) 0.7047(2) 0.0342(8) Uani 1 1 d . . . . .
C10 C -0.07044(17) 0.6840(2) 0.60778(18) 0.0310(8) Uani 1 1 d . . . . .
C11 C -0.00333(18) 0.6379(2) 0.50780(19) 0.0310(8) Uani 1 1 d . . . . .
C13 C -0.04352(18) 0.6793(2) 0.40246(18) 0.0302(7) Uani 1 1 d . . . . .
C14 C -0.08285(19) 0.6903(2) 0.74514(19) 0.0340(8) Uani 1 1 d . . . . .
C16 C -0.02194(18) 0.6425(2) 0.64664(19) 0.0323(8) Uani 1 1 d . . . . .
C17 C 0.04630(18) 0.5956(2) 0.54825(19) 0.0311(8) Uani 1 1 d . . . . .
C18 C 0.00733(18) 0.6351(2) 0.43867(18) 0.0301(7) Uani 1 1 d . . . . .
C19 C -0.21029(19) 0.8100(2) 0.4115(2) 0.0379(9) Uani 1 1 d . . . . .
H19A H -0.184454 0.851615 0.446910 0.046 Uiso 1 1 calc R U . . .
H19B H -0.254267 0.782111 0.430718 0.046 Uiso 1 1 calc R U . . .
C21 C -0.02650(18) 0.6438(2) 0.71539(18) 0.0311(8) Uani 1 1 d . . . . .
C23 C -0.2292(2) 0.8316(2) 0.7110(2) 0.0399(9) Uani 1 1 d . . . . .
H23A H -0.274004 0.805959 0.675149 0.048 Uiso 1 1 calc R U . . .
H23B H -0.190785 0.862977 0.689819 0.048 Uiso 1 1 calc R U . . .
C24 C 0.03765(18) 0.5972(2) 0.61642(19) 0.0324(8) Uani 1 1 d . . . . .
C25 C 0.10641(18) 0.5526(2) 0.51946(18) 0.0309(8) Uani 1 1 d . . . . .
C27 C -0.24888(19) 0.8385(2) 0.3495(2) 0.0372(9) Uani 1 1 d . . . . .
H27A H -0.297075 0.867477 0.361900 0.045 Uiso 1 1 calc R U . . .
H27B H -0.272061 0.795764 0.314401 0.045 Uiso 1 1 calc R U . . .
C30 C 0.0396(3) 0.7039(4) 0.3156(3) 0.081(2) Uani 1 1 d . . . . .
H30A H 0.072044 0.737858 0.354601 0.097 Uiso 1 1 calc R U . . .
H30B H 0.072068 0.659788 0.306629 0.097 Uiso 1 1 calc R U . . .
C32 C -0.0492(2) 0.6634(3) 0.8580(2) 0.0424(9) Uani 1 1 d . . . . .
H32A H 0.012146 0.670133 0.853841 0.051 Uiso 1 1 calc R U . . .
H32B H -0.066986 0.609840 0.847922 0.051 Uiso 1 1 calc R U . . .
C35 C -0.2686(2) 0.8783(2) 0.7661(2) 0.0421(9) Uani 1 1 d . . . . .
H35A H -0.222933 0.905241 0.800412 0.050 Uiso 1 1 calc R U . . .
H35B H -0.303088 0.845689 0.789223 0.050 Uiso 1 1 calc R U . . .
C36 C 0.08461(18) 0.5566(2) 0.65758(18) 0.0315(8) Uani 1 1 d . . . . .
C37 C 0.15517(18) 0.5125(2) 0.55944(18) 0.0311(8) Uani 1 1 d . . . . .
C38 C 0.11169(18) 0.5528(2) 0.44820(18) 0.0308(8) Uani 1 1 d . . . . .
C42 C -0.1886(2) 0.8863(2) 0.3189(2) 0.0424(9) Uani 1 1 d . . . . .
H42A H -0.139669 0.858032 0.307158 0.051 Uiso 1 1 calc R U . . .
H42B H -0.166666 0.930093 0.353213 0.051 Uiso 1 1 calc R U . . .
C44 C 0.0359(3) 0.7385(5) 0.2596(4) 0.105(3) Uani 1 1 d . . . . .
H44A H 0.012850 0.787068 0.271885 0.126 Uiso 1 1 calc R U . . .
H44B H 0.094876 0.748434 0.249898 0.126 Uiso 1 1 calc R U . . .
C47 C -0.0659(2) 0.6954(2) 0.9288(2) 0.0404(9) Uani 1 1 d . . . . .
H47A H -0.039392 0.665516 0.961369 0.048 Uiso 1 1 calc R U . . .
H47B H -0.127905 0.691632 0.930817 0.048 Uiso 1 1 calc R U . . .
C52 C -0.3246(3) 0.9337(3) 0.7382(3) 0.0568(12) Uani 1 1 d . . . . .
H52A H -0.371064 0.906370 0.704954 0.068 Uiso 1 1 calc R U . . .
H52B H -0.350730 0.961226 0.776093 0.068 Uiso 1 1 calc R U . . .
C53 C 0.14665(18) 0.5132(2) 0.63018(19) 0.0308(8) Uani 1 1 d . . . . .
C55 C 0.17440(17) 0.5050(2) 0.42112(19) 0.0301(7) Uani 1 1 d . . . . .
C58 C -0.2297(3) 0.9120(3) 0.2555(2) 0.0537(11) Uani 1 1 d . . . . .
H58A H -0.246233 0.869167 0.219588 0.080 Uiso 1 1 calc R U . . .
H58B H -0.189301 0.946029 0.239961 0.080 Uiso 1 1 calc R U . . .
H58C H -0.280289 0.937476 0.266085 0.080 Uiso 1 1 calc R U . . .
C60 C -0.0106(7) 0.7030(11) 0.2005(5) 0.327(15) Uani 1 1 d . . . . .
H60A H -0.034091 0.743493 0.178683 0.393 Uiso 1 1 calc R U . . .
H60B H -0.059715 0.677499 0.215878 0.393 Uiso 1 1 calc R U . . .
C63 C -0.0318(2) 0.7756(3) 0.9506(2) 0.0490(10) Uani 1 1 d . . . . .
H63A H -0.064470 0.806701 0.922647 0.059 Uiso 1 1 calc R U . . .
H63B H 0.028300 0.780758 0.942133 0.059 Uiso 1 1 calc R U . . .
C66 C -0.2780(4) 0.9885(4) 0.7040(3) 0.0817(17) Uani 1 1 d . . . . .
H66A H -0.254973 0.962059 0.664526 0.123 Uiso 1 1 calc R U . . .
H66B H -0.231405 1.015532 0.736304 0.123 Uiso 1 1 calc R U . . .
H66C H -0.317397 1.023435 0.688873 0.123 Uiso 1 1 calc R U . . .
C68 C 0.22264(17) 0.4660(2) 0.46453(18) 0.0290(7) Uani 1 1 d . . . . .
C69 C 0.18481(18) 0.4954(2) 0.35264(19) 0.0311(8) Uani 1 1 d . . . . .
H69 H 0.151279 0.520546 0.322606 0.037 Uiso 1 1 calc R U . . .
C73 C 0.0114(7) 0.6503(6) 0.1438(5) 0.173(6) Uani 1 1 d . . . . .
H73A H -0.029468 0.650616 0.103290 0.260 Uiso 1 1 calc R U . . .
H73B H 0.009672 0.600579 0.155835 0.260 Uiso 1 1 calc R U . . .
H73C H 0.068655 0.664312 0.134143 0.260 Uiso 1 1 calc R U . . .
C77 C -0.0374(3) 0.8031(3) 1.0257(3) 0.0693(15) Uani 1 1 d . . . . .
H77A H -0.096751 0.798066 1.034352 0.104 Uiso 1 1 calc R U . . .
H77B H -0.015884 0.855245 1.037350 0.104 Uiso 1 1 calc R U . . .
H77C H -0.003174 0.773763 1.053680 0.104 Uiso 1 1 calc R U . . .
C81 C 0.19122(19) 0.4589(2) 0.72843(19) 0.0344(8) Uani 1 1 d . . . . .
H81A H 0.131899 0.441923 0.732166 0.041 Uiso 1 1 calc R U . . .
H81B H 0.206975 0.505508 0.760882 0.041 Uiso 1 1 calc R U . . .
C82 C 0.28268(18) 0.42017(19) 0.44018(19) 0.0306(8) Uani 1 1 d . . . . .
H82 H 0.316117 0.395153 0.470402 0.037 Uiso 1 1 calc R U . . .
C84 C 0.24385(18) 0.4493(2) 0.32794(18) 0.0313(8) Uani 1 1 d . . . . .
C93 C 0.2506(2) 0.4006(2) 0.7439(2) 0.0409(9) Uani 1 1 d . . . . .
H93A H 0.308697 0.416707 0.736124 0.049 Uiso 1 1 calc R U . . .
H93B H 0.232289 0.353857 0.712315 0.049 Uiso 1 1 calc R U . . .
C94 C 0.29404(17) 0.4108(2) 0.37107(18) 0.0299(7) Uani 1 1 d . . . . .
C99 C 0.2520(2) 0.3870(3) 0.8166(2) 0.0455(10) Uani 1 1 d . . . . .
H99A H 0.273006 0.433221 0.848107 0.055 Uiso 1 1 calc R U . . .
H99B H 0.193296 0.373598 0.825025 0.055 Uiso 1 1 calc R U . . .
C100 C 0.35324(18) 0.3602(2) 0.34143(18) 0.0298(7) Uani 1 1 d . . . . .
C101 C 0.29658(18) 0.3936(2) 0.22917(19) 0.0320(8) Uani 1 1 d . . . . .
C104 C 0.3077(3) 0.3260(3) 0.8318(3) 0.0681(14) Uani 1 1 d . . . . .
H10A H 0.282965 0.278747 0.805004 0.102 Uiso 1 1 calc R U . . .
H10B H 0.311410 0.322867 0.880467 0.102 Uiso 1 1 calc R U . . .
H10C H 0.364646 0.336870 0.819900 0.102 Uiso 1 1 calc R U . . .
C105 C 0.34754(18) 0.3538(2) 0.26830(19) 0.0321(8) Uani 1 1 d . . . . .
C107 C 0.29170(18) 0.3846(2) 0.15629(19) 0.0316(8) Uani 1 1 d . . . . .
C111 C 0.39644(18) 0.3027(2) 0.23496(19) 0.0322(8) Uani 1 1 d . . . . .
C113 C 0.45279(18) 0.2724(2) 0.34510(19) 0.0311(8) Uani 1 1 d . . . . .
C114 C 0.34022(18) 0.3317(2) 0.12393(19) 0.0323(8) Uani 1 1 d . . . . .
C116 C 0.44838(18) 0.2603(2) 0.27310(19) 0.0329(8) Uani 1 1 d . . . . .
C117 C 0.39005(19) 0.2917(2) 0.1645(2) 0.0343(8) Uani 1 1 d . . . . .
C118 C 0.50645(17) 0.2282(2) 0.37930(19) 0.0306(8) Uani 1 1 d . . . . .
C120 C 0.23843(19) 0.4365(2) 0.05810(19) 0.0345(8) Uani 1 1 d . . . . .
H12A H 0.221766 0.387857 0.029036 0.041 Uiso 1 1 calc R U . . .
H12B H 0.295416 0.454212 0.049050 0.041 Uiso 1 1 calc R U . . .
C121 C 0.49361(18) 0.2075(2) 0.23926(19) 0.0337(8) Uani 1 1 d . . . . .
C122 C 0.43554(18) 0.2362(2) 0.13027(19) 0.0331(8) Uani 1 1 d . . . . .
C124 C 0.55294(18) 0.1731(2) 0.34358(19) 0.0314(8) Uani 1 1 d . . . . .
C127 C 0.42662(18) 0.2276(2) 0.05954(19) 0.0339(8) Uani 1 1 d . . . . .
C130 C 0.1747(2) 0.4910(2) 0.0435(2) 0.0381(9) Uani 1 1 d . . . . .
H13A H 0.191928 0.539048 0.073453 0.046 Uiso 1 1 calc R U . . .
H13B H 0.118511 0.473035 0.053903 0.046 Uiso 1 1 calc R U . . .
C131 C 0.54604(18) 0.1620(2) 0.2722(2) 0.0336(8) Uani 1 1 d . . . . .
C132 C 0.48616(18) 0.1950(2) 0.16686(19) 0.0327(8) Uani 1 1 d . . . . .
C133 C 0.45436(19) 0.1912(2) 0.4744(2) 0.0377(9) Uani 1 1 d . . . . .
H13C H 0.465504 0.138575 0.462440 0.045 Uiso 1 1 calc R U . . .
H13D H 0.396331 0.197634 0.453457 0.045 Uiso 1 1 calc R U . . .
C135 C 0.47313(18) 0.1743(2) 0.02575(19) 0.0339(8) Uani 1 1 d . . . . .
C138 C 0.1672(2) 0.5024(3) -0.0305(2) 0.0447(10) Uani 1 1 d . . . . .
H13E H 0.222989 0.522316 -0.040176 0.054 Uiso 1 1 calc R U . . .
H13F H 0.152912 0.453837 -0.060335 0.054 Uiso 1 1 calc R U . . .
C140 C 0.53249(18) 0.1405(2) 0.1358(2) 0.0324(8) Uani 1 1 d . . . . .
C143 C 0.4606(2) 0.2123(2) 0.5503(2) 0.0415(9) Uani 1 1 d . . . . .
H14A H 0.417668 0.181187 0.567453 0.050 Uiso 1 1 calc R U . . .
H14B H 0.517414 0.201900 0.570876 0.050 Uiso 1 1 calc R U . . .
C144 C 0.6431(2) 0.0738(2) 0.3590(2) 0.0395(9) Uani 1 1 d . . . . .
H14C H 0.686373 0.089372 0.331127 0.047 Uiso 1 1 calc R U . . .
H14D H 0.602626 0.035384 0.330065 0.047 Uiso 1 1 calc R U . . .
C148 C 0.1004(3) 0.5546(3) -0.0482(3) 0.0587(12) Uani 1 1 d . . . . .
H14E H 0.098814 0.559676 -0.096243 0.088 Uiso 1 1 calc R U . . .
H14F H 0.114750 0.603168 -0.019590 0.088 Uiso 1 1 calc R U . . .
H14G H 0.044675 0.534605 -0.039974 0.088 Uiso 1 1 calc R U . . .
C153 C 0.4475(2) 0.2917(2) 0.5729(2) 0.0497(10) Uani 1 1 d . . . . .
H15A H 0.391233 0.302423 0.551587 0.060 Uiso 1 1 calc R U . . .
H15B H 0.491246 0.322874 0.556667 0.060 Uiso 1 1 calc R U . . .
C156 C 0.6846(2) 0.0444(2) 0.4190(2) 0.0405(9) Uani 1 1 d . . . . .
H15C H 0.722232 0.084571 0.448372 0.049 Uiso 1 1 calc R U . . .
H15D H 0.720520 0.004754 0.402619 0.049 Uiso 1 1 calc R U . . .
C158 C 0.4328(2) 0.1991(2) -0.0870(2) 0.0411(9) Uani 1 1 d . . . . .
H15E H 0.458033 0.250863 -0.077156 0.049 Uiso 1 1 calc R U . . .
H15F H 0.371728 0.199188 -0.081450 0.049 Uiso 1 1 calc R U . . .
C164 C 0.4521(3) 0.3130(3) 0.6510(3) 0.0651(14) Uani 1 1 d . . . . .
H16A H 0.445483 0.366002 0.662898 0.098 Uiso 1 1 calc R U . . .
H16B H 0.507215 0.301663 0.672620 0.098 Uiso 1 1 calc R U . . .
H16C H 0.406492 0.284752 0.667189 0.098 Uiso 1 1 calc R U . . .
C167 C 0.6223(2) 0.0138(3) 0.4613(2) 0.0515(11) Uani 1 1 d . . . . .
H16D H 0.586497 -0.028154 0.432698 0.062 Uiso 1 1 calc R U . . .
H16E H 0.584437 0.052620 0.475977 0.062 Uiso 1 1 calc R U . . .
C168 C 0.6248(2) 0.0348(2) 0.0530(2) 0.0422(9) Uani 1 1 d . . . . .
H16F H 0.594614 -0.001025 0.075789 0.051 Uiso 1 1 calc R U . . .
H16G H 0.668041 0.065366 0.087063 0.051 Uiso 1 1 calc R U . . .
C171 C 0.4440(2) 0.1641(2) -0.1591(2) 0.0427(9) Uani 1 1 d . . . . .
H17A H 0.418510 0.112518 -0.167417 0.051 Uiso 1 1 calc R U . . .
H17B H 0.411873 0.191141 -0.191374 0.051 Uiso 1 1 calc R U . . .
C177 C 0.6661(3) -0.0123(3) 0.5240(3) 0.0691(15) Uani 1 1 d . . . . .
H17C H 0.701563 -0.052378 0.509656 0.104 Uiso 1 1 calc R U . . .
H17D H 0.623123 -0.030376 0.550123 0.104 Uiso 1 1 calc R U . . .
H17E H 0.701736 0.028968 0.552414 0.104 Uiso 1 1 calc R U . . .
C180 C 0.6663(2) -0.0052(2) -0.0046(2) 0.0403(9) Uani 1 1 d . . . . .
H18A H 0.622173 -0.035630 -0.038035 0.048 Uiso 1 1 calc R U . . .
H18B H 0.693883 0.031478 -0.028132 0.048 Uiso 1 1 calc R U . . .
C183 C 0.5345(3) 0.1635(3) -0.1743(3) 0.0613(13) Uani 1 1 d . . . . .
H18C H 0.565927 0.132990 -0.144901 0.074 Uiso 1 1 calc R U . . .
H18D H 0.561721 0.214601 -0.163058 0.074 Uiso 1 1 calc R U . . .
C189 C 0.7316(2) -0.0543(3) 0.0199(3) 0.0538(11) Uani 1 1 d . . . . .
H18E H 0.703209 -0.094138 0.039316 0.065 Uiso 1 1 calc R U . . .
H18F H 0.772770 -0.024931 0.056521 0.065 Uiso 1 1 calc R U . . .
C192 C 0.5412(3) 0.1333(3) -0.2484(3) 0.0680(14) Uani 1 1 d . . . . .
H19C H 0.510400 0.163418 -0.277747 0.102 Uiso 1 1 calc R U . . .
H19D H 0.516436 0.082036 -0.259321 0.102 Uiso 1 1 calc R U . . .
H19E H 0.601115 0.134876 -0.255897 0.102 Uiso 1 1 calc R U . . .
C195 C 0.7790(3) -0.0886(3) -0.0378(3) 0.0752(16) Uani 1 1 d . . . . .
H19F H 0.738003 -0.113998 -0.075795 0.113 Uiso 1 1 calc R U . . .
H19G H 0.816600 -0.124240 -0.021467 0.113 Uiso 1 1 calc R U . . .
H19H H 0.812911 -0.049639 -0.053256 0.113 Uiso 1 1 calc R U . . .
S203 S 0.12041(4) 0.83957(5) 0.68015(5) 0.0299(2) Uani 1 1 d . . . . .
S232 S 0.34358(4) 0.64234(5) 0.85279(4) 0.02911(19) Uani 1 1 d . . . . .
O204 O 0.15488(13) 0.91438(14) 0.68718(13) 0.0351(6) Uani 1 1 d . . . . .
O205 O 0.02967(12) 0.82656(15) 0.67129(14) 0.0381(6) Uani 1 1 d . . . . .
O213 O 0.12811(13) 0.81463(14) 0.50122(13) 0.0338(6) Uani 1 1 d . . . . .
O217 O 0.12658(15) 0.85315(16) 0.85999(14) 0.0440(7) Uani 1 1 d . . . . .
O221 O 0.22306(12) 0.72228(14) 0.44214(12) 0.0329(5) Uani 1 1 d . . . . .
O224 O 0.20970(16) 0.77331(17) 0.92627(14) 0.0469(7) Uani 1 1 d . . . . .
O247 O 0.29676(13) 0.58171(14) 0.87224(13) 0.0351(6) Uani 1 1 d . . . . .
O248 O 0.41586(13) 0.67773(15) 0.89855(13) 0.0371(6) Uani 1 1 d . . . . .
O255 O 0.48674(12) 0.51604(14) 0.63786(12) 0.0309(5) Uani 1 1 d . . . . .
O262 O 0.48322(13) 0.52510(15) 0.76703(13) 0.0358(6) Uani 1 1 d . . . . .
N227 N 0.33071(14) 0.63356(16) 0.51514(15) 0.0291(6) Uani 1 1 d . . . . .
H227 H 0.332421 0.628175 0.470891 0.035 Uiso 1 1 calc R U . . .
C202 C 0.37177(18) 0.6149(2) 0.76718(18) 0.0288(7) Uani 1 1 d . . . . .
C206 C 0.16883(18) 0.7819(2) 0.61439(19) 0.0323(8) Uani 1 1 d . . . . .
C207 C 0.16729(17) 0.7960(2) 0.74952(19) 0.0316(8) Uani 1 1 d . . . . .
C208 C 0.21948(17) 0.7366(2) 0.64872(18) 0.0295(7) Uani 1 1 d . . . . .
C209 C 0.17071(17) 0.7763(2) 0.54382(19) 0.0299(7) Uani 1 1 d . . . . .
C210 C 0.21834(17) 0.7444(2) 0.72031(19) 0.0305(8) Uani 1 1 d . . . . .
C211 C 0.16834(19) 0.8047(2) 0.82013(19) 0.0332(8) Uani 1 1 d . . . . .
C212 C 0.27235(18) 0.6883(2) 0.61672(18) 0.0300(7) Uani 1 1 d . . . . .
C214 C 0.22494(17) 0.72620(19) 0.51085(18) 0.0290(7) Uani 1 1 d . . . . .
C215 C 0.26902(17) 0.7039(2) 0.75792(19) 0.0308(8) Uani 1 1 d . . . . .
C216 C 0.22004(19) 0.7604(2) 0.86002(19) 0.0332(8) Uani 1 1 d . . . . .
C218 C 0.32323(17) 0.6468(2) 0.65632(18) 0.0283(7) Uani 1 1 d . . . . .
C219 C 0.27632(17) 0.68169(19) 0.54620(18) 0.0280(7) Uani 1 1 d . . . . .
C220 C 0.07062(19) 0.8674(2) 0.5267(2) 0.0352(8) Uani 1 1 d . . . . .
H22A H 0.101994 0.907526 0.560832 0.042 Uiso 1 1 calc R U . . .
H22B H 0.026467 0.842823 0.548408 0.042 Uiso 1 1 calc R U . . .
C222 C 0.32227(18) 0.6538(2) 0.72592(19) 0.0309(8) Uani 1 1 d . . . . .
C223 C 0.27209(18) 0.7101(2) 0.82832(18) 0.0308(8) Uani 1 1 d . . . . .
C225 C 0.0702(2) 0.8995(2) 0.8284(2) 0.0432(9) Uani 1 1 d . . . . .
H22C H 0.023143 0.868862 0.798335 0.052 Uiso 1 1 calc R U . . .
H22D H 0.101254 0.929173 0.800445 0.052 Uiso 1 1 calc R U . . .
C226 C 0.37899(17) 0.60003(19) 0.62524(18) 0.0271(7) Uani 1 1 d . . . . .
C230 C 0.03052(18) 0.8983(2) 0.4663(2) 0.0360(8) Uani 1 1 d . . . . .
H23C H -0.013996 0.930421 0.481196 0.043 Uiso 1 1 calc R U . . .
H23D H 0.002471 0.856812 0.431779 0.043 Uiso 1 1 calc R U . . .
C231 C 0.2967(2) 0.7600(3) 0.4229(2) 0.0452(10) Uani 1 1 d . . . . .
H23E H 0.349205 0.740538 0.442247 0.054 Uiso 1 1 calc R U . . .
H23F H 0.298798 0.813638 0.440636 0.054 Uiso 1 1 calc R U . . .
C233 C 0.2568(3) 0.7334(3) 0.9728(2) 0.0483(10) Uani 1 1 d . . . . .
H23G H 0.318135 0.749408 0.978113 0.058 Uiso 1 1 calc R U . . .
H23H H 0.249194 0.679595 0.955671 0.058 Uiso 1 1 calc R U . . .
C234 C 0.0357(2) 0.9497(2) 0.8840(2) 0.0457(10) Uani 1 1 d . . . . .
H23I H 0.082955 0.982589 0.911632 0.055 Uiso 1 1 calc R U . . .
H23J H 0.010010 0.919504 0.914339 0.055 Uiso 1 1 calc R U . . .
C237 C 0.43031(18) 0.56162(19) 0.66580(18) 0.0287(7) Uani 1 1 d . . . . .
C238 C 0.37908(17) 0.59662(19) 0.55298(18) 0.0279(7) Uani 1 1 d . . . . .
C242 C 0.0927(2) 0.9423(2) 0.4335(2) 0.0407(9) Uani 1 1 d . . . . .
H24A H 0.137451 0.910414 0.418533 0.049 Uiso 1 1 calc R U . . .
H24B H 0.120464 0.984212 0.467649 0.049 Uiso 1 1 calc R U . . .
C245 C 0.2902(2) 0.7474(3) 0.3468(2) 0.0454(10) Uani 1 1 d . . . . .
H24C H 0.339539 0.774345 0.333185 0.054 Uiso 1 1 calc R U . . .
H24D H 0.238197 0.768531 0.328527 0.054 Uiso 1 1 calc R U . . .
C246 C 0.42868(17) 0.56689(19) 0.73747(18) 0.0282(7) Uani 1 1 d . . . . .
C251 C 0.2217(3) 0.7512(3) 1.0406(2) 0.0533(11) Uani 1 1 d . . . . .
H25A H 0.160411 0.734781 1.034155 0.064 Uiso 1 1 calc R U . . .
H25B H 0.250713 0.723071 1.073557 0.064 Uiso 1 1 calc R U . . .
C254 C -0.0307(3) 0.9965(3) 0.8551(3) 0.0629(14) Uani 1 1 d . . . . .
H25C H -0.056772 1.024151 0.893012 0.076 Uiso 1 1 calc R U . . .
H25D H -0.076129 0.963632 0.825256 0.076 Uiso 1 1 calc R U . . .
C258 C 0.0502(3) 0.9721(3) 0.3726(2) 0.0494(10) Uani 1 1 d . . . . .
H25E H 0.023701 0.930738 0.338166 0.074 Uiso 1 1 calc R U . . .
H25F H 0.092760 1.000206 0.353125 0.074 Uiso 1 1 calc R U . . .
H25G H 0.006561 1.004468 0.387300 0.074 Uiso 1 1 calc R U . . .
C261 C 0.2873(3) 0.6663(3) 0.3150(3) 0.0583(12) Uani 1 1 d . . . . .
H26A H 0.338006 0.644530 0.334773 0.070 Uiso 1 1 calc R U . . .
H26B H 0.236428 0.639752 0.326749 0.070 Uiso 1 1 calc R U . . .
C265 C 0.2329(3) 0.8318(3) 1.0698(3) 0.0686(14) Uani 1 1 d . . . . .
H26C H 0.199705 0.859857 1.039110 0.082 Uiso 1 1 calc R U . . .
H26D H 0.293532 0.849478 1.073232 0.082 Uiso 1 1 calc R U . . .
C268 C 0.0066(4) 1.0510(4) 0.8146(3) 0.090(2) Uani 1 1 d . . . . .
H26E H 0.028262 1.023792 0.774851 0.135 Uiso 1 1 calc R U . . .
H26F H 0.053131 1.082403 0.843405 0.135 Uiso 1 1 calc R U . . .
H26G H -0.037614 1.081913 0.799429 0.135 Uiso 1 1 calc R U . . .
C269 C 0.49064(17) 0.50990(19) 0.56839(18) 0.0281(7) Uani 1 1 d . . . . .
C275 C 0.2848(4) 0.6547(4) 0.2380(3) 0.0825(18) Uani 1 1 d . . . . .
H27C H 0.234966 0.676487 0.218068 0.124 Uiso 1 1 calc R U . . .
H27D H 0.281159 0.601611 0.220199 0.124 Uiso 1 1 calc R U . . .
H27E H 0.336480 0.678554 0.226034 0.124 Uiso 1 1 calc R U . . .
C276 C 0.47960(19) 0.5165(2) 0.83675(18) 0.0325(8) Uani 1 1 d . . . . .
H27F H 0.421074 0.500257 0.843455 0.039 Uiso 1 1 calc R U . . .
H27G H 0.497282 0.563870 0.867562 0.039 Uiso 1 1 calc R U . . .
C279 C 0.2030(4) 0.8459(4) 1.1411(3) 0.091(2) Uani 1 1 d . . . . .
H27H H 0.143471 0.827073 1.137976 0.137 Uiso 1 1 calc R U . . .
H27I H 0.208503 0.899193 1.158445 0.137 Uiso 1 1 calc R U . . .
H27J H 0.238162 0.820533 1.172254 0.137 Uiso 1 1 calc R U . . .
C283 C 0.54974(17) 0.46354(19) 0.54384(18) 0.0279(7) Uani 1 1 d . . . . .
H283 H 0.583463 0.438950 0.574250 0.033 Uiso 1 1 calc R U . . .
C287 C 0.53974(19) 0.4585(2) 0.85129(19) 0.0338(8) Uani 1 1 d . . . . .
H28A H 0.597885 0.475781 0.844494 0.041 Uiso 1 1 calc R U . . .
H28B H 0.522576 0.412271 0.818695 0.041 Uiso 1 1 calc R U . . .
C294 C 0.56015(17) 0.45270(19) 0.47552(18) 0.0276(7) Uani 1 1 d . . . . .
C297 C 0.5403(2) 0.4428(2) 0.9237(2) 0.0380(8) Uani 1 1 d . . . . .
H29A H 0.556372 0.489391 0.956044 0.046 Uiso 1 1 calc R U . . .
H29B H 0.482128 0.425100 0.930076 0.046 Uiso 1 1 calc R U . . .
C300 C 0.6008(2) 0.3858(3) 0.9401(2) 0.0489(10) Uani 1 1 d . . . . .
H30C H 0.587201 0.340337 0.906704 0.073 Uiso 1 1 calc R U . . .
H30D H 0.595355 0.375028 0.985839 0.073 Uiso 1 1 calc R U . . .
H30E H 0.659246 0.405049 0.938320 0.073 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
S2 O3 1.422(3) . ?
S2 O4 1.430(2) . ?
S2 C5 1.816(4) . ?
S2 C6 1.831(4) . ?
S31 O45 1.437(2) . ?
S31 O46 1.428(3) . ?
S31 C21 1.830(4) . ?
S31 C36 1.831(4) . ?
S119 O125 1.428(3) . ?
S119 O126 1.436(2) . ?
S119 C114 1.815(4) . ?
S119 C127 1.822(4) . ?
S139 O149 1.424(3) . ?
S139 O150 1.433(2) . ?
S139 C131 1.822(4) . ?
S139 C140 1.821(4) . ?
O12 C8 1.345(4) . ?
O12 C19 1.442(4) . ?
O15 C9 1.349(4) . ?
O15 C23 1.442(5) . ?
O20 C13 1.353(4) . ?
O20 C30 1.432(5) . ?
O22 C14 1.352(4) . ?
O22 C32 1.442(5) . ?
O54 C37 1.374(4) . ?
O54 C68 1.383(4) . ?
O67 C53 1.340(4) . ?
O67 C81 1.435(4) . ?
O96 C84 1.383(4) . ?
O96 C101 1.360(4) . ?
O115 C107 1.353(4) . ?
O115 C120 1.433(4) . ?
O123 C118 1.359(4) . ?
O123 C133 1.447(4) . ?
O134 C124 1.347(4) . ?
O134 C144 1.438(4) . ?
O145 C135 1.343(4) . ?
O145 C158 1.431(5) . ?
O157 C1 1.345(4) . ?
O157 C168 1.438(4) . ?
N26 H26 0.8800 . ?
N26 C18 1.388(4) . ?
N26 C38 1.302(5) . ?
N106 H106 0.8800 . ?
N106 C100 1.306(4) . ?
N106 C113 1.394(4) . ?
C1 C135 1.473(5) . ?
C1 C140 1.390(5) . ?
C5 C7 1.397(5) . ?
C5 C8 1.399(5) . ?
C6 C9 1.396(5) . ?
C6 C10 1.384(5) . ?
C7 C10 1.417(5) . ?
C7 C11 1.385(5) . ?
C8 C13 1.438(5) . ?
C9 C14 1.457(5) . ?
C10 C16 1.378(5) . ?
C11 C17 1.417(5) . ?
C11 C18 1.408(5) . ?
C13 C18 1.402(5) . ?
C14 C21 1.392(5) . ?
C16 C21 1.384(5) . ?
C16 C24 1.422(5) . ?
C17 C24 1.384(5) . ?
C17 C25 1.392(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C27 1.504(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C35 1.506(5) . ?
C24 C36 1.383(5) . ?
C25 C37 1.377(5) . ?
C25 C38 1.440(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C42 1.506(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C44 1.372(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C47 1.507(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C52 1.520(6) . ?
C36 C53 1.409(5) . ?
C37 C53 1.437(5) . ?
C38 C55 1.461(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C58 1.515(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C60 1.369(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C63 1.518(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C66 1.508(8) . ?
C55 C68 1.402(5) . ?
C55 C69 1.385(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C73 1.461(19) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C77 1.524(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 C82 1.388(5) . ?
C69 H69 0.9500 . ?
C69 C84 1.382(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C93 1.512(5) . ?
C82 H82 0.9500 . ?
C82 C94 1.402(5) . ?
C84 C94 1.408(5) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C99 1.515(6) . ?
C94 C100 1.469(5) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C104 1.514(6) . ?
C100 C105 1.443(5) . ?
C101 C105 1.382(5) . ?
C101 C107 1.436(5) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 C111 1.392(5) . ?
C107 C114 1.401(5) . ?
C111 C116 1.410(5) . ?
C111 C117 1.385(5) . ?
C113 C116 1.417(5) . ?
C113 C118 1.406(5) . ?
C114 C117 1.391(5) . ?
C116 C121 1.380(5) . ?
C117 C122 1.418(5) . ?
C118 C124 1.435(5) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C120 C130 1.503(5) . ?
C121 C131 1.400(5) . ?
C121 C132 1.422(5) . ?
C122 C127 1.391(5) . ?
C122 C132 1.367(5) . ?
C124 C131 1.402(5) . ?
C127 C135 1.397(5) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C130 C138 1.522(6) . ?
C132 C140 1.388(5) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C133 C143 1.500(5) . ?
C138 H13E 0.9900 . ?
C138 H13F 0.9900 . ?
C138 C148 1.520(6) . ?
C143 H14A 0.9900 . ?
C143 H14B 0.9900 . ?
C143 C153 1.491(6) . ?
C144 H14C 0.9900 . ?
C144 H14D 0.9900 . ?
C144 C156 1.495(5) . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C148 H14G 0.9800 . ?
C153 H15A 0.9900 . ?
C153 H15B 0.9900 . ?
C153 C164 1.545(6) . ?
C156 H15C 0.9900 . ?
C156 H15D 0.9900 . ?
C156 C167 1.513(6) . ?
C158 H15E 0.9900 . ?
C158 H15F 0.9900 . ?
C158 C171 1.519(5) . ?
C164 H16A 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C167 H16D 0.9900 . ?
C167 H16E 0.9900 . ?
C167 C177 1.524(6) . ?
C168 H16F 0.9900 . ?
C168 H16G 0.9900 . ?
C168 C180 1.508(5) . ?
C171 H17A 0.9900 . ?
C171 H17B 0.9900 . ?
C171 C183 1.505(5) . ?
C177 H17C 0.9800 . ?
C177 H17D 0.9800 . ?
C177 H17E 0.9800 . ?
C180 H18A 0.9900 . ?
C180 H18B 0.9900 . ?
C180 C189 1.505(6) . ?
C183 H18C 0.9900 . ?
C183 H18D 0.9900 . ?
C183 C192 1.519(7) . ?
C189 H18E 0.9900 . ?
C189 H18F 0.9900 . ?
C189 C195 1.526(7) . ?
C192 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C195 H19F 0.9800 . ?
C195 H19G 0.9800 . ?
C195 H19H 0.9800 . ?
S203 O204 1.428(3) . ?
S203 O205 1.434(2) . ?
S203 C206 1.827(4) . ?
S203 C207 1.819(4) . ?
S232 O247 1.432(3) . ?
S232 O248 1.437(2) . ?
S232 C202 1.824(4) . ?
S232 C223 1.819(4) . ?
O213 C209 1.340(4) . ?
O213 C220 1.445(4) . ?
O217 C211 1.356(4) . ?
O217 C225 1.434(5) . ?
O221 C214 1.364(4) . ?
O221 C231 1.446(4) . ?
O224 C216 1.342(4) . ?
O224 C233 1.444(5) . ?
O255 C237 1.369(4) . ?
O255 C269 1.387(4) . ?
O262 C246 1.340(4) . ?
O262 C276 1.437(4) . ?
N227 H227 0.8800 . ?
N227 C219 1.398(4) . ?
N227 C238 1.310(4) . ?
C202 C222 1.384(5) . ?
C202 C246 1.415(5) . ?
C206 C208 1.396(5) . ?
C206 C209 1.405(5) . ?
C207 C210 1.387(5) . ?
C207 C211 1.397(5) . ?
C208 C210 1.421(5) . ?
C208 C212 1.390(5) . ?
C209 C214 1.434(5) . ?
C210 C215 1.370(5) . ?
C211 C216 1.451(5) . ?
C212 C218 1.408(5) . ?
C212 C219 1.408(5) . ?
C214 C219 1.402(5) . ?
C215 C222 1.416(5) . ?
C215 C223 1.392(5) . ?
C216 C223 1.403(5) . ?
C218 C222 1.382(5) . ?
C218 C226 1.399(5) . ?
C220 H22A 0.9900 . ?
C220 H22B 0.9900 . ?
C220 C230 1.507(5) . ?
C225 H22C 0.9900 . ?
C225 H22D 0.9900 . ?
C225 C234 1.506(6) . ?
C226 C237 1.385(5) . ?
C226 C238 1.439(5) . ?
C230 H23C 0.9900 . ?
C230 H23D 0.9900 . ?
C230 C242 1.512(5) . ?
C231 H23E 0.9900 . ?
C231 H23F 0.9900 . ?
C231 C245 1.495(6) . ?
C233 H23G 0.9900 . ?
C233 H23H 0.9900 . ?
C233 C251 1.523(6) . ?
C234 H23I 0.9900 . ?
C234 H23J 0.9900 . ?
C234 C254 1.521(6) . ?
C237 C246 1.427(5) . ?
C238 C294 1.464(4) 2_666 ?
C242 H24A 0.9900 . ?
C242 H24B 0.9900 . ?
C242 C258 1.519(6) . ?
C245 H24C 0.9900 . ?
C245 H24D 0.9900 . ?
C245 C261 1.521(7) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C251 C265 1.495(7) . ?
C254 H25C 0.9900 . ?
C254 H25D 0.9900 . ?
C254 C268 1.518(8) . ?
C258 H25E 0.9800 . ?
C258 H25F 0.9800 . ?
C258 H25G 0.9800 . ?
C261 H26A 0.9900 . ?
C261 H26B 0.9900 . ?
C261 C275 1.520(7) . ?
C265 H26C 0.9900 . ?
C265 H26D 0.9900 . ?
C265 C279 1.545(7) . ?
C268 H26E 0.9800 . ?
C268 H26F 0.9800 . ?
C268 H26G 0.9800 . ?
C269 C283 1.384(4) . ?
C269 C294 1.411(5) 2_666 ?
C275 H27C 0.9800 . ?
C275 H27D 0.9800 . ?
C275 H27E 0.9800 . ?
C276 H27F 0.9900 . ?
C276 H27G 0.9900 . ?
C276 C287 1.511(5) . ?
C279 H27H 0.9800 . ?
C279 H27I 0.9800 . ?
C279 H27J 0.9800 . ?
C283 H283 0.9500 . ?
C283 C294 1.382(5) . ?
C287 H28A 0.9900 . ?
C287 H28B 0.9900 . ?
C287 C297 1.522(5) . ?
C297 H29A 0.9900 . ?
C297 H29B 0.9900 . ?
C297 C300 1.512(5) . ?
C300 H30C 0.9800 . ?
C300 H30D 0.9800 . ?
C300 H30E 0.9800 . ?

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
O3 S2 O4 117.80(15) . . ?
O3 S2 C5 109.65(16) . . ?
O3 S2 C6 111.65(16) . . ?
O4 S2 C5 110.74(15) . . ?
O4 S2 C6 109.73(15) . . ?
C5 S2 C6 94.92(16) . . ?
O45 S31 C21 111.50(16) . . ?
O45 S31 C36 109.85(14) . . ?
O46 S31 O45 118.18(16) . . ?
O46 S31 C21 109.19(14) . . ?
O46 S31 C36 110.97(17) . . ?
C21 S31 C36 94.65(16) . . ?
O125 S119 O126 118.64(17) . . ?
O125 S119 C114 110.09(17) . . ?
O125 S119 C127 110.48(15) . . ?
O126 S119 C114 109.88(15) . . ?
O126 S119 C127 110.54(16) . . ?
C114 S119 C127 94.58(17) . . ?
O149 S139 O150 117.82(16) . . ?
O149 S139 C131 110.03(16) . . ?
O149 S139 C140 108.91(16) . . ?
O150 S139 C131 111.15(15) . . ?
O150 S139 C140 111.77(16) . . ?
C131 S139 C140 94.74(17) . . ?
C8 O12 C19 120.6(3) . . ?
C9 O15 C23 118.5(3) . . ?
C13 O20 C30 117.6(3) . . ?
C14 O22 C32 118.1(3) . . ?
C37 O54 C68 117.5(3) . . ?
C53 O67 C81 119.6(3) . . ?
C101 O96 C84 117.6(3) . . ?
C107 O115 C120 119.6(3) . . ?
C118 O123 C133 113.0(3) . . ?
C124 O134 C144 120.7(3) . . ?
C135 O145 C158 119.5(3) . . ?
C1 O157 C168 119.1(3) . . ?
C18 N26 H26 120.4 . . ?
C38 N26 H26 120.4 . . ?
C38 N26 C18 119.2(3) . . ?
C100 N106 H106 120.5 . . ?
C100 N106 C113 119.1(3) . . ?
C113 N106 H106 120.5 . . ?
O157 C1 C135 110.9(3) . . ?
O157 C1 C140 128.9(3) . . ?
C140 C1 C135 120.3(3) . . ?
C7 C5 S2 105.5(3) . . ?
C7 C5 C8 117.8(3) . . ?
C8 C5 S2 136.6(3) . . ?
C9 C6 S2 137.5(3) . . ?
C10 C6 S2 105.2(3) . . ?
C10 C6 C9 117.2(3) . . ?
C5 C7 C10 116.7(3) . . ?
C11 C7 C5 122.6(3) . . ?
C11 C7 C10 120.6(3) . . ?
O12 C8 C5 127.9(3) . . ?
O12 C8 C13 112.8(3) . . ?
C5 C8 C13 119.3(3) . . ?
O15 C9 C6 127.5(3) . . ?
O15 C9 C14 112.1(3) . . ?
C6 C9 C14 120.4(3) . . ?
C6 C10 C7 117.6(3) . . ?
C16 C10 C6 122.0(3) . . ?
C16 C10 C7 120.3(3) . . ?
C7 C11 C17 118.5(3) . . ?
C7 C11 C18 121.6(3) . . ?
C18 C11 C17 119.9(3) . . ?
O20 C13 C8 115.4(3) . . ?
O20 C13 C18 122.1(3) . . ?
C18 C13 C8 122.4(3) . . ?
O22 C14 C9 111.8(3) . . ?
O22 C14 C21 127.7(3) . . ?
C21 C14 C9 120.4(3) . . ?
C10 C16 C21 123.1(3) . . ?
C10 C16 C24 119.7(3) . . ?
C21 C16 C24 117.2(3) . . ?
C24 C17 C11 121.4(3) . . ?
C24 C17 C25 119.1(3) . . ?
C25 C17 C11 119.6(3) . . ?
N26 C18 C11 120.1(3) . . ?
N26 C18 C13 123.7(3) . . ?
C13 C18 C11 116.2(3) . . ?
O12 C19 H19A 110.4 . . ?
O12 C19 H19B 110.4 . . ?
O12 C19 C27 106.7(3) . . ?
H19A C19 H19B 108.6 . . ?
C27 C19 H19A 110.4 . . ?
C27 C19 H19B 110.4 . . ?
C14 C21 S31 137.8(3) . . ?
C16 C21 S31 105.4(2) . . ?
C16 C21 C14 116.8(3) . . ?
O15 C23 H23A 110.2 . . ?
O15 C23 H23B 110.2 . . ?
O15 C23 C35 107.4(3) . . ?
H23A C23 H23B 108.5 . . ?
C35 C23 H23A 110.2 . . ?
C35 C23 H23B 110.2 . . ?
C17 C24 C16 119.4(3) . . ?
C36 C24 C16 117.4(3) . . ?
C36 C24 C17 123.2(3) . . ?
C17 C25 C38 116.3(3) . . ?
C37 C25 C17 119.1(3) . . ?
C37 C25 C38 124.5(3) . . ?
C19 C27 H27A 108.6 . . ?
C19 C27 H27B 108.6 . . ?
C19 C27 C42 114.8(3) . . ?
H27A C27 H27B 107.5 . . ?
C42 C27 H27A 108.6 . . ?
C42 C27 H27B 108.6 . . ?
O20 C30 H30A 108.2 . . ?
O20 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C44 C30 O20 116.3(4) . . ?
C44 C30 H30A 108.2 . . ?
C44 C30 H30B 108.2 . . ?
O22 C32 H32A 110.2 . . ?
O22 C32 H32B 110.2 . . ?
O22 C32 C47 107.6(3) . . ?
H32A C32 H32B 108.5 . . ?
C47 C32 H32A 110.2 . . ?
C47 C32 H32B 110.2 . . ?
C23 C35 H35A 109.2 . . ?
C23 C35 H35B 109.2 . . ?
C23 C35 C52 112.2(4) . . ?
H35A C35 H35B 107.9 . . ?
C52 C35 H35A 109.2 . . ?
C52 C35 H35B 109.2 . . ?
C24 C36 S31 105.3(2) . . ?
C24 C36 C53 119.1(3) . . ?
C53 C36 S31 135.6(3) . . ?
O54 C37 C25 121.0(3) . . ?
O54 C37 C53 116.5(3) . . ?
C25 C37 C53 122.5(3) . . ?
N26 C38 C25 124.9(3) . . ?
N26 C38 C55 121.8(3) . . ?
C25 C38 C55 113.3(3) . . ?
C27 C42 H42A 109.0 . . ?
C27 C42 H42B 109.0 . . ?
C27 C42 C58 112.9(3) . . ?
H42A C42 H42B 107.8 . . ?
C58 C42 H42A 109.0 . . ?
C58 C42 H42B 109.0 . . ?
C30 C44 H44A 107.8 . . ?
C30 C44 H44B 107.8 . . ?
H44A C44 H44B 107.1 . . ?
C60 C44 C30 118.1(9) . . ?
C60 C44 H44A 107.8 . . ?
C60 C44 H44B 107.8 . . ?
C32 C47 H47A 108.9 . . ?
C32 C47 H47B 108.9 . . ?
C32 C47 C63 113.2(4) . . ?
H47A C47 H47B 107.8 . . ?
C63 C47 H47A 108.9 . . ?
C63 C47 H47B 108.9 . . ?
C35 C52 H52A 108.8 . . ?
C35 C52 H52B 108.8 . . ?
H52A C52 H52B 107.6 . . ?
C66 C52 C35 114.0(4) . . ?
C66 C52 H52A 108.8 . . ?
C66 C52 H52B 108.8 . . ?
O67 C53 C36 129.5(3) . . ?
O67 C53 C37 113.6(3) . . ?
C36 C53 C37 116.9(3) . . ?
C68 C55 C38 119.5(3) . . ?
C69 C55 C38 121.1(3) . . ?
C69 C55 C68 119.3(3) . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C44 C60 H60A 104.2 . . ?
C44 C60 H60B 104.2 . . ?
C44 C60 C73 132.2(14) . . ?
H60A C60 H60B 105.5 . . ?
C73 C60 H60A 104.2 . . ?
C73 C60 H60B 104.2 . . ?
C47 C63 H63A 109.2 . . ?
C47 C63 H63B 109.2 . . ?
C47 C63 C77 112.2(4) . . ?
H63A C63 H63B 107.9 . . ?
C77 C63 H63A 109.2 . . ?
C77 C63 H63B 109.2 . . ?
C52 C66 H66A 109.5 . . ?
C52 C66 H66B 109.5 . . ?
C52 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O54 C68 C55 124.1(3) . . ?
O54 C68 C82 115.1(3) . . ?
C82 C68 C55 120.8(3) . . ?
C55 C69 H69 119.9 . . ?
C84 C69 C55 120.1(3) . . ?
C84 C69 H69 119.9 . . ?
C60 C73 H73A 109.5 . . ?
C60 C73 H73B 109.5 . . ?
C60 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C77 H77A 109.5 . . ?
C63 C77 H77B 109.5 . . ?
C63 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O67 C81 H81A 110.4 . . ?
O67 C81 H81B 110.4 . . ?
O67 C81 C93 106.8(3) . . ?
H81A C81 H81B 108.6 . . ?
C93 C81 H81A 110.4 . . ?
C93 C81 H81B 110.4 . . ?
C68 C82 H82 120.0 . . ?
C68 C82 C94 120.1(3) . . ?
C94 C82 H82 120.0 . . ?
O96 C84 C94 124.6(3) . . ?
C69 C84 O96 114.0(3) . . ?
C69 C84 C94 121.3(3) . . ?
C81 C93 H93A 109.2 . . ?
C81 C93 H93B 109.2 . . ?
C81 C93 C99 111.9(3) . . ?
H93A C93 H93B 107.9 . . ?
C99 C93 H93A 109.2 . . ?
C99 C93 H93B 109.2 . . ?
C82 C94 C84 118.3(3) . . ?
C82 C94 C100 122.7(3) . . ?
C84 C94 C100 118.9(3) . . ?
C93 C99 H99A 109.1 . . ?
C93 C99 H99B 109.1 . . ?
H99A C99 H99B 107.8 . . ?
C104 C99 C93 112.6(4) . . ?
C104 C99 H99A 109.1 . . ?
C104 C99 H99B 109.1 . . ?
N106 C100 C94 122.8(3) . . ?
N106 C100 C105 124.4(3) . . ?
C105 C100 C94 112.8(3) . . ?
O96 C101 C105 120.8(3) . . ?
O96 C101 C107 115.9(3) . . ?
C105 C101 C107 123.3(3) . . ?
C99 C104 H10A 109.5 . . ?
C99 C104 H10B 109.5 . . ?
C99 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C101 C105 C100 125.0(3) . . ?
C101 C105 C111 117.9(3) . . ?
C111 C105 C100 117.0(3) . . ?
O115 C107 C101 113.2(3) . . ?
O115 C107 C114 129.1(3) . . ?
C114 C107 C101 117.6(3) . . ?
C105 C111 C116 119.6(3) . . ?
C117 C111 C105 119.3(3) . . ?
C117 C111 C116 121.1(3) . . ?
N106 C113 C116 120.3(3) . . ?
N106 C113 C118 123.7(3) . . ?
C118 C113 C116 116.0(3) . . ?
C107 C114 S119 136.1(3) . . ?
C117 C114 S119 106.0(3) . . ?
C117 C114 C107 117.9(3) . . ?
C111 C116 C113 119.6(3) . . ?
C121 C116 C111 119.1(3) . . ?
C121 C116 C113 121.3(3) . . ?
C111 C117 C114 123.9(3) . . ?
C111 C117 C122 119.3(3) . . ?
C114 C117 C122 116.7(3) . . ?
O123 C118 C113 119.8(3) . . ?
O123 C118 C124 118.0(3) . . ?
C113 C118 C124 122.2(3) . . ?
O115 C120 H12A 110.4 . . ?
O115 C120 H12B 110.4 . . ?
O115 C120 C130 106.5(3) . . ?
H12A C120 H12B 108.6 . . ?
C130 C120 H12A 110.4 . . ?
C130 C120 H12B 110.4 . . ?
C116 C121 C131 123.5(4) . . ?
C116 C121 C132 120.2(3) . . ?
C131 C121 C132 116.2(3) . . ?
C127 C122 C117 116.9(3) . . ?
C132 C122 C117 120.0(3) . . ?
C132 C122 C127 123.1(3) . . ?
O134 C124 C118 112.7(3) . . ?
O134 C124 C131 127.1(3) . . ?
C131 C124 C118 120.2(3) . . ?
C122 C127 S119 105.8(3) . . ?
C122 C127 C135 117.0(3) . . ?
C135 C127 S119 137.2(3) . . ?
C120 C130 H13A 109.2 . . ?
C120 C130 H13B 109.2 . . ?
C120 C130 C138 111.8(3) . . ?
H13A C130 H13B 107.9 . . ?
C138 C130 H13A 109.2 . . ?
C138 C130 H13B 109.2 . . ?
C121 C131 S139 105.8(3) . . ?
C121 C131 C124 116.7(3) . . ?
C124 C131 S139 137.4(3) . . ?
C122 C132 C121 120.4(3) . . ?
C122 C132 C140 122.2(4) . . ?
C140 C132 C121 117.4(3) . . ?
O123 C133 H13C 109.8 . . ?
O123 C133 H13D 109.8 . . ?
O123 C133 C143 109.6(3) . . ?
H13C C133 H13D 108.2 . . ?
C143 C133 H13C 109.8 . . ?
C143 C133 H13D 109.8 . . ?
O145 C135 C1 112.3(3) . . ?
O145 C135 C127 127.9(3) . . ?
C127 C135 C1 119.8(3) . . ?
C130 C138 H13E 108.9 . . ?
C130 C138 H13F 108.9 . . ?
H13E C138 H13F 107.7 . . ?
C148 C138 C130 113.4(4) . . ?
C148 C138 H13E 108.9 . . ?
C148 C138 H13F 108.9 . . ?
C1 C140 S139 136.8(3) . . ?
C132 C140 S139 105.6(3) . . ?
C132 C140 C1 117.5(3) . . ?
C133 C143 H14A 108.9 . . ?
C133 C143 H14B 108.9 . . ?
H14A C143 H14B 107.7 . . ?
C153 C143 C133 113.3(4) . . ?
C153 C143 H14A 108.9 . . ?
C153 C143 H14B 108.9 . . ?
O134 C144 H14C 110.4 . . ?
O134 C144 H14D 110.4 . . ?
O134 C144 C156 106.6(3) . . ?
H14C C144 H14D 108.6 . . ?
C156 C144 H14C 110.4 . . ?
C156 C144 H14D 110.4 . . ?
C138 C148 H14E 109.5 . . ?
C138 C148 H14F 109.5 . . ?
C138 C148 H14G 109.5 . . ?
H14E C148 H14F 109.5 . . ?
H14E C148 H14G 109.5 . . ?
H14F C148 H14G 109.5 . . ?
C143 C153 H15A 108.9 . . ?
C143 C153 H15B 108.9 . . ?
C143 C153 C164 113.2(4) . . ?
H15A C153 H15B 107.8 . . ?
C164 C153 H15A 108.9 . . ?
C164 C153 H15B 108.9 . . ?
C144 C156 H15C 108.8 . . ?
C144 C156 H15D 108.8 . . ?
C144 C156 C167 113.7(3) . . ?
H15C C156 H15D 107.7 . . ?
C167 C156 H15C 108.8 . . ?
C167 C156 H15D 108.8 . . ?
O145 C158 H15E 110.3 . . ?
O145 C158 H15F 110.3 . . ?
O145 C158 C171 107.3(3) . . ?
H15E C158 H15F 108.5 . . ?
C171 C158 H15E 110.3 . . ?
C171 C158 H15F 110.3 . . ?
C153 C164 H16A 109.5 . . ?
C153 C164 H16B 109.5 . . ?
C153 C164 H16C 109.5 . . ?
H16A C164 H16B 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C156 C167 H16D 109.1 . . ?
C156 C167 H16E 109.1 . . ?
C156 C167 C177 112.7(3) . . ?
H16D C167 H16E 107.8 . . ?
C177 C167 H16D 109.1 . . ?
C177 C167 H16E 109.1 . . ?
O157 C168 H16F 110.3 . . ?
O157 C168 H16G 110.3 . . ?
O157 C168 C180 107.0(3) . . ?
H16F C168 H16G 108.6 . . ?
C180 C168 H16F 110.3 . . ?
C180 C168 H16G 110.3 . . ?
C158 C171 H17A 108.5 . . ?
C158 C171 H17B 108.5 . . ?
H17A C171 H17B 107.5 . . ?
C183 C171 C158 115.0(3) . . ?
C183 C171 H17A 108.5 . . ?
C183 C171 H17B 108.5 . . ?
C167 C177 H17C 109.5 . . ?
C167 C177 H17D 109.5 . . ?
C167 C177 H17E 109.5 . . ?
H17C C177 H17D 109.5 . . ?
H17C C177 H17E 109.5 . . ?
H17D C177 H17E 109.5 . . ?
C168 C180 H18A 109.2 . . ?
C168 C180 H18B 109.2 . . ?
H18A C180 H18B 107.9 . . ?
C189 C180 C168 112.1(4) . . ?
C189 C180 H18A 109.2 . . ?
C189 C180 H18B 109.2 . . ?
C171 C183 H18C 109.1 . . ?
C171 C183 H18D 109.1 . . ?
C171 C183 C192 112.6(4) . . ?
H18C C183 H18D 107.8 . . ?
C192 C183 H18C 109.1 . . ?
C192 C183 H18D 109.1 . . ?
C180 C189 H18E 109.3 . . ?
C180 C189 H18F 109.3 . . ?
C180 C189 C195 111.4(4) . . ?
H18E C189 H18F 108.0 . . ?
C195 C189 H18E 109.3 . . ?
C195 C189 H18F 109.3 . . ?
C183 C192 H19C 109.5 . . ?
C183 C192 H19D 109.5 . . ?
C183 C192 H19E 109.5 . . ?
H19C C192 H19D 109.5 . . ?
H19C C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C189 C195 H19F 109.5 . . ?
C189 C195 H19G 109.5 . . ?
C189 C195 H19H 109.5 . . ?
H19F C195 H19G 109.5 . . ?
H19F C195 H19H 109.5 . . ?
H19G C195 H19H 109.5 . . ?
O204 S203 O205 117.36(15) . . ?
O204 S203 C206 109.44(16) . . ?
O204 S203 C207 110.52(15) . . ?
O205 S203 C206 112.03(15) . . ?
O205 S203 C207 110.49(15) . . ?
C207 S203 C206 94.71(16) . . ?
O247 S232 O248 118.11(16) . . ?
O247 S232 C202 109.44(16) . . ?
O247 S232 C223 110.31(14) . . ?
O248 S232 C202 111.05(14) . . ?
O248 S232 C223 110.89(16) . . ?
C223 S232 C202 94.53(16) . . ?
C209 O213 C220 119.9(3) . . ?
C211 O217 C225 119.0(3) . . ?
C214 O221 C231 113.3(3) . . ?
C216 O224 C233 119.2(3) . . ?
C237 O255 C269 118.0(3) . . ?
C246 O262 C276 119.7(3) . . ?
C219 N227 H227 120.5 . . ?
C238 N227 H227 120.5 . . ?
C238 N227 C219 118.9(3) . . ?
C222 C202 S232 105.6(2) . . ?
C222 C202 C246 118.8(3) . . ?
C246 C202 S232 135.6(3) . . ?
C208 C206 S203 105.6(3) . . ?
C208 C206 C209 117.4(3) . . ?
C209 C206 S203 136.9(3) . . ?
C210 C207 S203 105.7(3) . . ?
C210 C207 C211 116.9(3) . . ?
C211 C207 S203 137.3(3) . . ?
C206 C208 C210 116.5(3) . . ?
C212 C208 C206 123.2(3) . . ?
C212 C208 C210 120.2(3) . . ?
O213 C209 C206 127.4(3) . . ?
O213 C209 C214 113.2(3) . . ?
C206 C209 C214 119.4(3) . . ?
C207 C210 C208 117.3(3) . . ?
C215 C210 C207 122.7(3) . . ?
C215 C210 C208 120.0(3) . . ?
O217 C211 C207 127.5(3) . . ?
O217 C211 C216 111.8(3) . . ?
C207 C211 C216 120.7(3) . . ?
C208 C212 C218 118.8(3) . . ?
C208 C212 C219 121.0(3) . . ?
C219 C212 C218 120.2(3) . . ?
O221 C214 C209 116.7(3) . . ?
O221 C214 C219 120.7(3) . . ?
C219 C214 C209 122.6(3) . . ?
C210 C215 C222 120.5(3) . . ?
C210 C215 C223 122.8(3) . . ?
C223 C215 C222 116.8(3) . . ?
O224 C216 C211 112.5(3) . . ?
O224 C216 C223 127.2(3) . . ?
C223 C216 C211 120.3(3) . . ?
C222 C218 C212 121.4(3) . . ?
C222 C218 C226 119.1(3) . . ?
C226 C218 C212 119.4(3) . . ?
N227 C219 C212 120.1(3) . . ?
N227 C219 C214 123.4(3) . . ?
C214 C219 C212 116.5(3) . . ?
O213 C220 H22A 110.4 . . ?
O213 C220 H22B 110.4 . . ?
O213 C220 C230 106.9(3) . . ?
H22A C220 H22B 108.6 . . ?
C230 C220 H22A 110.4 . . ?
C230 C220 H22B 110.4 . . ?
C202 C222 C215 117.2(3) . . ?
C218 C222 C202 123.6(3) . . ?
C218 C222 C215 119.2(3) . . ?
C215 C223 S232 105.7(2) . . ?
C215 C223 C216 116.7(3) . . ?
C216 C223 S232 137.6(3) . . ?
O217 C225 H22C 110.1 . . ?
O217 C225 H22D 110.1 . . ?
O217 C225 C234 107.9(3) . . ?
H22C C225 H22D 108.4 . . ?
C234 C225 H22C 110.1 . . ?
C234 C225 H22D 110.1 . . ?
C218 C226 C238 116.7(3) . . ?
C237 C226 C218 118.2(3) . . ?
C237 C226 C238 125.1(3) . . ?
C220 C230 H23C 108.8 . . ?
C220 C230 H23D 108.8 . . ?
C220 C230 C242 113.9(3) . . ?
H23C C230 H23D 107.7 . . ?
C242 C230 H23C 108.8 . . ?
C242 C230 H23D 108.8 . . ?
O221 C231 H23E 110.0 . . ?
O221 C231 H23F 110.0 . . ?
O221 C231 C245 108.3(3) . . ?
H23E C231 H23F 108.4 . . ?
C245 C231 H23E 110.0 . . ?
C245 C231 H23F 110.0 . . ?
O224 C233 H23G 110.4 . . ?
O224 C233 H23H 110.4 . . ?
O224 C233 C251 106.5(3) . . ?
H23G C233 H23H 108.6 . . ?
C251 C233 H23G 110.4 . . ?
C251 C233 H23H 110.4 . . ?
C225 C234 H23I 109.3 . . ?
C225 C234 H23J 109.3 . . ?
C225 C234 C254 111.6(4) . . ?
H23I C234 H23J 108.0 . . ?
C254 C234 H23I 109.3 . . ?
C254 C234 H23J 109.3 . . ?
O255 C237 C226 120.3(3) . . ?
O255 C237 C246 116.3(3) . . ?
C226 C237 C246 123.4(3) . . ?
N227 C238 C226 124.6(3) . . ?
N227 C238 C294 122.0(3) . 2_666 ?
C226 C238 C294 113.4(3) . 2_666 ?
C230 C242 H24A 109.1 . . ?
C230 C242 H24B 109.1 . . ?
C230 C242 C258 112.4(3) . . ?
H24A C242 H24B 107.9 . . ?
C258 C242 H24A 109.1 . . ?
C258 C242 H24B 109.1 . . ?
C231 C245 H24C 108.8 . . ?
C231 C245 H24D 108.8 . . ?
C231 C245 C261 113.7(4) . . ?
H24C C245 H24D 107.7 . . ?
C261 C245 H24C 108.8 . . ?
C261 C245 H24D 108.8 . . ?
O262 C246 C202 129.4(3) . . ?
O262 C246 C237 113.8(3) . . ?
C202 C246 C237 116.8(3) . . ?
C233 C251 H25A 109.0 . . ?
C233 C251 H25B 109.0 . . ?
H25A C251 H25B 107.8 . . ?
C265 C251 C233 112.9(4) . . ?
C265 C251 H25A 109.0 . . ?
C265 C251 H25B 109.0 . . ?
C234 C254 H25C 109.1 . . ?
C234 C254 H25D 109.1 . . ?
C234 C254 C268 112.4(4) . . ?
H25C C254 H25D 107.9 . . ?
C268 C254 H25C 109.1 . . ?
C268 C254 H25D 109.1 . . ?
C242 C258 H25E 109.5 . . ?
C242 C258 H25F 109.5 . . ?
C242 C258 H25G 109.5 . . ?
H25E C258 H25F 109.5 . . ?
H25E C258 H25G 109.5 . . ?
H25F C258 H25G 109.5 . . ?
C245 C261 H26A 109.0 . . ?
C245 C261 H26B 109.0 . . ?
H26A C261 H26B 107.8 . . ?
C275 C261 C245 113.0(5) . . ?
C275 C261 H26A 109.0 . . ?
C275 C261 H26B 109.0 . . ?
C251 C265 H26C 109.5 . . ?
C251 C265 H26D 109.5 . . ?
C251 C265 C279 110.8(5) . . ?
H26C C265 H26D 108.1 . . ?
C279 C265 H26C 109.5 . . ?
C279 C265 H26D 109.5 . . ?
C254 C268 H26E 109.5 . . ?
C254 C268 H26F 109.5 . . ?
C254 C268 H26G 109.5 . . ?
H26E C268 H26F 109.5 . . ?
H26E C268 H26G 109.5 . . ?
H26F C268 H26G 109.5 . . ?
O255 C269 C294 124.3(3) . 2_666 ?
C283 C269 O255 114.8(3) . . ?
C283 C269 C294 120.9(3) . 2_666 ?
C261 C275 H27C 109.5 . . ?
C261 C275 H27D 109.5 . . ?
C261 C275 H27E 109.5 . . ?
H27C C275 H27D 109.5 . . ?
H27C C275 H27E 109.5 . . ?
H27D C275 H27E 109.5 . . ?
O262 C276 H27F 110.4 . . ?
O262 C276 H27G 110.4 . . ?
O262 C276 C287 106.5(3) . . ?
H27F C276 H27G 108.6 . . ?
C287 C276 H27F 110.4 . . ?
C287 C276 H27G 110.4 . . ?
C265 C279 H27H 109.5 . . ?
C265 C279 H27I 109.5 . . ?
C265 C279 H27J 109.5 . . ?
H27H C279 H27I 109.5 . . ?
H27H C279 H27J 109.5 . . ?
H27I C279 H27J 109.5 . . ?
C269 C283 H283 119.7 . . ?
C294 C283 C269 120.6(3) . . ?
C294 C283 H283 119.7 . . ?
C276 C287 H28A 109.3 . . ?
C276 C287 H28B 109.3 . . ?
C276 C287 C297 111.7(3) . . ?
H28A C287 H28B 107.9 . . ?
C297 C287 H28A 109.3 . . ?
C297 C287 H28B 109.3 . . ?
C269 C294 C238 119.0(3) 2_666 2_666 ?
C283 C294 C238 122.6(3) . 2_666 ?
C283 C294 C269 118.4(3) . 2_666 ?
C287 C297 H29A 109.0 . . ?
C287 C297 H29B 109.0 . . ?
H29A C297 H29B 107.8 . . ?
C300 C297 C287 113.0(3) . . ?
C300 C297 H29A 109.0 . . ?
C300 C297 H29B 109.0 . . ?
C297 C300 H30C 109.5 . . ?
C297 C300 H30D 109.5 . . ?
C297 C300 H30E 109.5 . . ?
H30C C300 H30D 109.5 . . ?
H30C C300 H30E 109.5 . . ?
H30D C300 H30E 109.5 . . ?

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
S2 C5 C7 C10 1.7(4) . . . . ?
S2 C5 C7 C11 -175.9(3) . . . . ?
S2 C5 C8 O12 -3.6(6) . . . . ?
S2 C5 C8 C13 175.0(3) . . . . ?
S2 C6 C9 O15 2.0(6) . . . . ?
S2 C6 C9 C14 -177.5(3) . . . . ?
S2 C6 C10 C7 -0.8(4) . . . . ?
S2 C6 C10 C16 177.7(3) . . . . ?
S31 C36 C53 O67 1.2(6) . . . . ?
S31 C36 C53 C37 180.0(3) . . . . ?
S119 C114 C117 C111 179.3(3) . . . . ?
S119 C114 C117 C122 -1.5(4) . . . . ?
S119 C127 C135 O145 -3.2(6) . . . . ?
S119 C127 C135 C1 178.2(3) . . . . ?
O3 S2 C5 C7 113.3(2) . . . . ?
O3 S2 C5 C8 -63.4(4) . . . . ?
O3 S2 C6 C9 64.4(4) . . . . ?
O3 S2 C6 C10 -111.9(2) . . . . ?
O4 S2 C5 C7 -115.1(2) . . . . ?
O4 S2 C5 C8 68.2(4) . . . . ?
O4 S2 C6 C9 -68.1(4) . . . . ?
O4 S2 C6 C10 115.6(2) . . . . ?
O12 C8 C13 O20 -1.7(4) . . . . ?
O12 C8 C13 C18 180.0(3) . . . . ?
O12 C19 C27 C42 -63.9(4) . . . . ?
O15 C9 C14 O22 0.6(4) . . . . ?
O15 C9 C14 C21 -178.1(3) . . . . ?
O15 C23 C35 C52 -176.5(3) . . . . ?
O20 C13 C18 N26 0.8(5) . . . . ?
O20 C13 C18 C11 -179.2(3) . . . . ?
O20 C30 C44 C60 -54.2(13) . . . . ?
O22 C14 C21 S31 2.9(6) . . . . ?
O22 C14 C21 C16 -178.9(3) . . . . ?
O22 C32 C47 C63 -65.9(4) . . . . ?
O45 S31 C21 C14 -64.8(4) . . . . ?
O45 S31 C21 C16 116.9(2) . . . . ?
O45 S31 C36 C24 -117.5(2) . . . . ?
O45 S31 C36 C53 60.9(4) . . . . ?
O46 S31 C21 C14 67.6(4) . . . . ?
O46 S31 C21 C16 -110.7(2) . . . . ?
O46 S31 C36 C24 110.0(2) . . . . ?
O46 S31 C36 C53 -71.6(4) . . . . ?
O54 C37 C53 O67 -0.7(4) . . . . ?
O54 C37 C53 C36 -179.6(3) . . . . ?
O54 C68 C82 C94 178.5(3) . . . . ?
O67 C81 C93 C99 176.4(3) . . . . ?
O96 C84 C94 C82 -177.6(3) . . . . ?
O96 C84 C94 C100 -0.2(5) . . . . ?
O96 C101 C105 C100 -0.3(5) . . . . ?
O96 C101 C105 C111 178.7(3) . . . . ?
O96 C101 C107 O115 2.8(4) . . . . ?
O96 C101 C107 C114 -177.5(3) . . . . ?
O115 C107 C114 S119 -2.4(6) . . . . ?
O115 C107 C114 C117 179.4(3) . . . . ?
O115 C120 C130 C138 -179.7(3) . . . . ?
O123 C118 C124 O134 1.5(4) . . . . ?
O123 C118 C124 C131 -179.5(3) . . . . ?
O123 C133 C143 C153 57.5(4) . . . . ?
O125 S119 C114 C107 69.4(4) . . . . ?
O125 S119 C114 C117 -112.2(2) . . . . ?
O125 S119 C127 C122 112.2(2) . . . . ?
O125 S119 C127 C135 -64.8(4) . . . . ?
O126 S119 C114 C107 -63.1(4) . . . . ?
O126 S119 C114 C117 115.3(2) . . . . ?
O126 S119 C127 C122 -114.4(2) . . . . ?
O126 S119 C127 C135 68.6(4) . . . . ?
O134 C124 C131 S139 3.9(6) . . . . ?
O134 C124 C131 C121 179.8(3) . . . . ?
O134 C144 C156 C167 64.5(4) . . . . ?
O145 C158 C171 C183 -62.1(5) . . . . ?
O149 S139 C131 C121 -108.5(2) . . . . ?
O149 S139 C131 C124 67.7(4) . . . . ?
O149 S139 C140 C1 -68.0(4) . . . . ?
O149 S139 C140 C132 108.8(2) . . . . ?
O150 S139 C131 C121 119.1(2) . . . . ?
O150 S139 C131 C124 -64.6(4) . . . . ?
O150 S139 C140 C1 64.0(4) . . . . ?
O150 S139 C140 C132 -119.2(2) . . . . ?
O157 C1 C135 O145 0.6(4) . . . . ?
O157 C1 C135 C127 179.4(3) . . . . ?
O157 C1 C140 S139 -4.2(6) . . . . ?
O157 C1 C140 C132 179.3(3) . . . . ?
O157 C168 C180 C189 178.6(3) . . . . ?
N26 C38 C55 C68 179.8(3) . . . . ?
N26 C38 C55 C69 -2.7(5) . . . . ?
N106 C100 C105 C101 -178.4(3) . . . . ?
N106 C100 C105 C111 2.6(5) . . . . ?
N106 C113 C116 C111 2.9(5) . . . . ?
N106 C113 C116 C121 -176.7(3) . . . . ?
N106 C113 C118 O123 -4.0(5) . . . . ?
N106 C113 C118 C124 176.3(3) . . . . ?
C1 O157 C168 C180 -172.5(3) . . . . ?
C5 S2 C6 C9 177.8(4) . . . . ?
C5 S2 C6 C10 1.5(2) . . . . ?
C5 C7 C10 C6 -0.7(5) . . . . ?
C5 C7 C10 C16 -179.2(3) . . . . ?
C5 C7 C11 C17 178.9(3) . . . . ?
C5 C7 C11 C18 -1.3(5) . . . . ?
C5 C8 C13 O20 179.5(3) . . . . ?
C5 C8 C13 C18 1.2(5) . . . . ?
C6 S2 C5 C7 -1.8(2) . . . . ?
C6 S2 C5 C8 -178.5(4) . . . . ?
C6 C9 C14 O22 -179.8(3) . . . . ?
C6 C9 C14 C21 1.5(5) . . . . ?
C6 C10 C16 C21 0.6(5) . . . . ?
C6 C10 C16 C24 -177.8(3) . . . . ?
C7 C5 C8 O12 -179.9(3) . . . . ?
C7 C5 C8 C13 -1.4(5) . . . . ?
C7 C10 C16 C21 179.0(3) . . . . ?
C7 C10 C16 C24 0.7(5) . . . . ?
C7 C11 C17 C24 -0.5(5) . . . . ?
C7 C11 C17 C25 -179.0(3) . . . . ?
C7 C11 C18 N26 -179.0(3) . . . . ?
C7 C11 C18 C13 1.0(5) . . . . ?
C8 O12 C19 C27 -175.4(3) . . . . ?
C8 C5 C7 C10 179.2(3) . . . . ?
C8 C5 C7 C11 1.5(5) . . . . ?
C8 C13 C18 N26 179.0(3) . . . . ?
C8 C13 C18 C11 -1.0(5) . . . . ?
C9 O15 C23 C35 -172.8(3) . . . . ?
C9 C6 C10 C7 -178.0(3) . . . . ?
C9 C6 C10 C16 0.5(5) . . . . ?
C9 C14 C21 S31 -178.5(3) . . . . ?
C9 C14 C21 C16 -0.4(5) . . . . ?
C10 C6 C9 O15 178.1(3) . . . . ?
C10 C6 C9 C14 -1.5(5) . . . . ?
C10 C7 C11 C17 1.4(5) . . . . ?
C10 C7 C11 C18 -178.9(3) . . . . ?
C10 C16 C21 S31 178.1(3) . . . . ?
C10 C16 C21 C14 -0.6(5) . . . . ?
C10 C16 C24 C17 0.2(5) . . . . ?
C10 C16 C24 C36 -179.9(3) . . . . ?
C11 C7 C10 C6 177.0(3) . . . . ?
C11 C7 C10 C16 -1.5(5) . . . . ?
C11 C17 C24 C16 -0.3(5) . . . . ?
C11 C17 C24 C36 179.8(3) . . . . ?
C11 C17 C25 C37 179.1(3) . . . . ?
C11 C17 C25 C38 -2.0(5) . . . . ?
C13 O20 C30 C44 -150.0(6) . . . . ?
C14 O22 C32 C47 170.3(3) . . . . ?
C16 C24 C36 S31 1.1(4) . . . . ?
C16 C24 C36 C53 -177.6(3) . . . . ?
C17 C11 C18 N26 0.8(5) . . . . ?
C17 C11 C18 C13 -179.3(3) . . . . ?
C17 C24 C36 S31 -179.0(3) . . . . ?
C17 C24 C36 C53 2.3(5) . . . . ?
C17 C25 C37 O54 -179.7(3) . . . . ?
C17 C25 C37 C53 -0.1(5) . . . . ?
C17 C25 C38 N26 0.8(5) . . . . ?
C17 C25 C38 C55 -178.4(3) . . . . ?
C18 N26 C38 C25 1.2(5) . . . . ?
C18 N26 C38 C55 -179.7(3) . . . . ?
C18 C11 C17 C24 179.8(3) . . . . ?
C18 C11 C17 C25 1.2(5) . . . . ?
C19 O12 C8 C5 -1.8(5) . . . . ?
C19 O12 C8 C13 179.5(3) . . . . ?
C19 C27 C42 C58 178.5(4) . . . . ?
C21 S31 C36 C24 -2.6(2) . . . . ?
C21 S31 C36 C53 175.8(4) . . . . ?
C21 C16 C24 C17 -178.2(3) . . . . ?
C21 C16 C24 C36 1.7(5) . . . . ?
C23 O15 C9 C6 -5.9(5) . . . . ?
C23 O15 C9 C14 173.6(3) . . . . ?
C23 C35 C52 C66 -61.0(5) . . . . ?
C24 C16 C21 S31 -3.5(4) . . . . ?
C24 C16 C21 C14 177.8(3) . . . . ?
C24 C17 C25 C37 0.5(5) . . . . ?
C24 C17 C25 C38 179.4(3) . . . . ?
C24 C36 C53 O67 179.5(3) . . . . ?
C24 C36 C53 C37 -1.8(5) . . . . ?
C25 C17 C24 C16 178.3(3) . . . . ?
C25 C17 C24 C36 -1.6(5) . . . . ?
C25 C37 C53 O67 179.7(3) . . . . ?
C25 C37 C53 C36 0.7(5) . . . . ?
C25 C38 C55 C68 -1.0(4) . . . . ?
C25 C38 C55 C69 176.6(3) . . . . ?
C30 O20 C13 C8 122.1(4) . . . . ?
C30 O20 C13 C18 -59.6(5) . . . . ?
C30 C44 C60 C73 -88.7(14) . . . . ?
C32 O22 C14 C9 -177.5(3) . . . . ?
C32 O22 C14 C21 1.2(5) . . . . ?
C32 C47 C63 C77 -171.4(3) . . . . ?
C36 S31 C21 C14 -178.3(4) . . . . ?
C36 S31 C21 C16 3.4(2) . . . . ?
C37 O54 C68 C55 2.2(4) . . . . ?
C37 O54 C68 C82 -178.1(3) . . . . ?
C37 C25 C38 N26 179.7(3) . . . . ?
C37 C25 C38 C55 0.5(5) . . . . ?
C38 N26 C18 C11 -1.9(5) . . . . ?
C38 N26 C18 C13 178.1(3) . . . . ?
C38 C25 C37 O54 1.4(5) . . . . ?
C38 C25 C37 C53 -179.0(3) . . . . ?
C38 C55 C68 O54 -0.4(5) . . . . ?
C38 C55 C68 C82 -180.0(3) . . . . ?
C38 C55 C69 C84 -179.3(3) . . . . ?
C53 O67 C81 C93 172.4(3) . . . . ?
C55 C68 C82 C94 -1.9(5) . . . . ?
C55 C69 C84 O96 178.4(3) . . . . ?
C55 C69 C84 C94 0.5(5) . . . . ?
C68 O54 C37 C25 -2.7(4) . . . . ?
C68 O54 C37 C53 177.7(3) . . . . ?
C68 C55 C69 C84 -1.8(5) . . . . ?
C68 C82 C94 C84 0.6(5) . . . . ?
C68 C82 C94 C100 -176.7(3) . . . . ?
C69 C55 C68 O54 -177.9(3) . . . . ?
C69 C55 C68 C82 2.5(5) . . . . ?
C69 C84 C94 C82 0.1(5) . . . . ?
C69 C84 C94 C100 177.5(3) . . . . ?
C81 O67 C53 C36 5.9(5) . . . . ?
C81 O67 C53 C37 -172.8(3) . . . . ?
C81 C93 C99 C104 177.1(4) . . . . ?
C82 C94 C100 N106 -4.0(5) . . . . ?
C82 C94 C100 C105 173.8(3) . . . . ?
C84 O96 C101 C105 -3.8(4) . . . . ?
C84 O96 C101 C107 175.0(3) . . . . ?
C84 C94 C100 N106 178.7(3) . . . . ?
C84 C94 C100 C105 -3.5(4) . . . . ?
C94 C100 C105 C101 3.9(5) . . . . ?
C94 C100 C105 C111 -175.1(3) . . . . ?
C100 N106 C113 C116 -0.6(5) . . . . ?
C100 N106 C113 C118 -177.8(3) . . . . ?
C100 C105 C111 C116 -0.1(5) . . . . ?
C100 C105 C111 C117 176.8(3) . . . . ?
C101 O96 C84 C69 -173.8(3) . . . . ?
C101 O96 C84 C94 4.1(5) . . . . ?
C101 C105 C111 C116 -179.2(3) . . . . ?
C101 C105 C111 C117 -2.3(5) . . . . ?
C101 C107 C114 S119 177.9(3) . . . . ?
C101 C107 C114 C117 -0.3(5) . . . . ?
C105 C101 C107 O115 -178.5(3) . . . . ?
C105 C101 C107 C114 1.2(5) . . . . ?
C105 C111 C116 C113 -2.5(5) . . . . ?
C105 C111 C116 C121 177.1(3) . . . . ?
C105 C111 C117 C114 3.3(5) . . . . ?
C105 C111 C117 C122 -175.8(3) . . . . ?
C107 O115 C120 C130 -179.9(3) . . . . ?
C107 C101 C105 C100 -178.9(3) . . . . ?
C107 C101 C105 C111 0.1(5) . . . . ?
C107 C114 C117 C111 -2.0(5) . . . . ?
C107 C114 C117 C122 177.2(3) . . . . ?
C111 C116 C121 C131 -179.2(3) . . . . ?
C111 C116 C121 C132 -1.4(5) . . . . ?
C111 C117 C122 C127 179.9(3) . . . . ?
C111 C117 C122 C132 -1.1(5) . . . . ?
C113 N106 C100 C94 175.3(3) . . . . ?
C113 N106 C100 C105 -2.3(5) . . . . ?
C113 C116 C121 C131 0.4(5) . . . . ?
C113 C116 C121 C132 178.2(3) . . . . ?
C113 C118 C124 O134 -178.8(3) . . . . ?
C113 C118 C124 C131 0.2(5) . . . . ?
C114 S119 C127 C122 -1.2(2) . . . . ?
C114 S119 C127 C135 -178.2(4) . . . . ?
C114 C117 C122 C127 0.6(5) . . . . ?
C114 C117 C122 C132 179.7(3) . . . . ?
C116 C111 C117 C114 -179.8(3) . . . . ?
C116 C111 C117 C122 1.0(5) . . . . ?
C116 C113 C118 O123 178.6(3) . . . . ?
C116 C113 C118 C124 -1.1(5) . . . . ?
C116 C121 C131 S139 175.8(3) . . . . ?
C116 C121 C131 C124 -1.3(5) . . . . ?
C116 C121 C132 C122 1.3(5) . . . . ?
C116 C121 C132 C140 -179.2(3) . . . . ?
C117 C111 C116 C113 -179.3(3) . . . . ?
C117 C111 C116 C121 0.3(5) . . . . ?
C117 C122 C127 S119 0.6(4) . . . . ?
C117 C122 C127 C135 178.3(3) . . . . ?
C117 C122 C132 C121 0.0(5) . . . . ?
C117 C122 C132 C140 -179.5(3) . . . . ?
C118 O123 C133 C143 -171.9(3) . . . . ?
C118 C113 C116 C111 -179.6(3) . . . . ?
C118 C113 C116 C121 0.8(5) . . . . ?
C118 C124 C131 S139 -174.9(3) . . . . ?
C118 C124 C131 C121 1.0(5) . . . . ?
C120 O115 C107 C101 169.9(3) . . . . ?
C120 O115 C107 C114 -9.8(5) . . . . ?
C120 C130 C138 C148 177.4(3) . . . . ?
C121 C132 C140 S139 3.9(4) . . . . ?
C121 C132 C140 C1 -178.6(3) . . . . ?
C122 C127 C135 O145 -179.9(3) . . . . ?
C122 C127 C135 C1 1.4(5) . . . . ?
C122 C132 C140 S139 -176.7(3) . . . . ?
C122 C132 C140 C1 0.9(5) . . . . ?
C124 O134 C144 C156 -177.8(3) . . . . ?
C127 S119 C114 C107 -176.9(4) . . . . ?
C127 S119 C114 C117 1.5(3) . . . . ?
C127 C122 C132 C121 179.0(3) . . . . ?
C127 C122 C132 C140 -0.5(5) . . . . ?
C131 S139 C140 C1 179.0(4) . . . . ?
C131 S139 C140 C132 -4.2(2) . . . . ?
C131 C121 C132 C122 179.2(3) . . . . ?
C131 C121 C132 C140 -1.3(4) . . . . ?
C132 C121 C131 S139 -2.0(4) . . . . ?
C132 C121 C131 C124 -179.2(3) . . . . ?
C132 C122 C127 S119 -178.4(3) . . . . ?
C132 C122 C127 C135 -0.7(5) . . . . ?
C133 O123 C118 C113 89.9(4) . . . . ?
C133 O123 C118 C124 -90.4(3) . . . . ?
C133 C143 C153 C164 178.8(3) . . . . ?
C135 O145 C158 C171 -178.5(3) . . . . ?
C135 C1 C140 S139 176.4(3) . . . . ?
C135 C1 C140 C132 -0.1(5) . . . . ?
C140 S139 C131 C121 3.6(2) . . . . ?
C140 S139 C131 C124 179.8(4) . . . . ?
C140 C1 C135 O145 -179.9(3) . . . . ?
C140 C1 C135 C127 -1.0(5) . . . . ?
C144 O134 C124 C118 173.6(3) . . . . ?
C144 O134 C124 C131 -5.3(5) . . . . ?
C144 C156 C167 C177 -177.2(4) . . . . ?
C158 O145 C135 C1 -174.0(3) . . . . ?
C158 O145 C135 C127 7.2(5) . . . . ?
C158 C171 C183 C192 -175.7(4) . . . . ?
C168 O157 C1 C135 176.6(3) . . . . ?
C168 O157 C1 C140 -2.9(5) . . . . ?
C168 C180 C189 C195 -174.5(4) . . . . ?
S203 C206 C208 C210 1.9(3) . . . . ?
S203 C206 C208 C212 -174.9(3) . . . . ?
S203 C206 C209 O213 -4.2(6) . . . . ?
S203 C206 C209 C214 173.9(3) . . . . ?
S203 C207 C210 C208 -2.0(4) . . . . ?
S203 C207 C210 C215 175.3(3) . . . . ?
S203 C207 C211 O217 2.5(6) . . . . ?
S203 C207 C211 C216 -175.6(3) . . . . ?
S232 C202 C222 C215 2.7(4) . . . . ?
S232 C202 C222 C218 -178.2(3) . . . . ?
S232 C202 C246 O262 -0.9(6) . . . . ?
S232 C202 C246 C237 179.9(3) . . . . ?
O204 S203 C206 C208 111.1(2) . . . . ?
O204 S203 C206 C209 -64.4(4) . . . . ?
O204 S203 C207 C210 -110.2(2) . . . . ?
O204 S203 C207 C211 65.0(4) . . . . ?
O205 S203 C206 C208 -116.9(2) . . . . ?
O205 S203 C206 C209 67.5(4) . . . . ?
O205 S203 C207 C210 118.2(2) . . . . ?
O205 S203 C207 C211 -66.5(4) . . . . ?
O213 C209 C214 O221 -2.6(4) . . . . ?
O213 C209 C214 C219 178.8(3) . . . . ?
O213 C220 C230 C242 -64.8(4) . . . . ?
O217 C211 C216 O224 4.9(4) . . . . ?
O217 C211 C216 C223 -176.2(3) . . . . ?
O217 C225 C234 C254 -175.1(3) . . . . ?
O221 C214 C219 N227 2.7(5) . . . . ?
O221 C214 C219 C212 -178.5(3) . . . . ?
O221 C231 C245 C261 -60.2(4) . . . . ?
O224 C216 C223 S232 1.0(6) . . . . ?
O224 C216 C223 C215 176.9(3) . . . . ?
O224 C233 C251 C265 -61.2(5) . . . . ?
O247 S232 C202 C222 109.4(2) . . . . ?
O247 S232 C202 C246 -70.9(4) . . . . ?
O247 S232 C223 C215 -108.3(2) . . . . ?
O247 S232 C223 C216 67.8(4) . . . . ?
O248 S232 C202 C222 -118.4(2) . . . . ?
O248 S232 C202 C246 61.3(4) . . . . ?
O248 S232 C223 C215 118.9(2) . . . . ?
O248 S232 C223 C216 -64.9(4) . . . . ?
O255 C237 C246 O262 -0.6(4) . . . . ?
O255 C237 C246 C202 178.8(3) . . . . ?
O255 C269 C283 C294 -179.9(3) . . . . ?
O262 C276 C287 C297 -178.6(3) . . . . ?
C202 S232 C223 C215 4.3(2) . . . . ?
C202 S232 C223 C216 -179.5(4) . . . . ?
C206 S203 C207 C210 2.6(2) . . . . ?
C206 S203 C207 C211 177.8(4) . . . . ?
C206 C208 C210 C207 0.0(4) . . . . ?
C206 C208 C210 C215 -177.4(3) . . . . ?
C206 C208 C212 C218 177.8(3) . . . . ?
C206 C208 C212 C219 -1.2(5) . . . . ?
C206 C209 C214 O221 179.0(3) . . . . ?
C206 C209 C214 C219 0.5(5) . . . . ?
C207 S203 C206 C208 -2.6(2) . . . . ?
C207 S203 C206 C209 -178.1(3) . . . . ?
C207 C210 C215 C222 -177.7(3) . . . . ?
C207 C210 C215 C223 1.4(5) . . . . ?
C207 C211 C216 O224 -176.7(3) . . . . ?
C207 C211 C216 C223 2.2(5) . . . . ?
C208 C206 C209 O213 -179.4(3) . . . . ?
C208 C206 C209 C214 -1.3(5) . . . . ?
C208 C210 C215 C222 -0.4(5) . . . . ?
C208 C210 C215 C223 178.7(3) . . . . ?
C208 C212 C218 C222 -0.9(5) . . . . ?
C208 C212 C218 C226 -177.7(3) . . . . ?
C208 C212 C219 N227 179.2(3) . . . . ?
C208 C212 C219 C214 0.3(5) . . . . ?
C209 O213 C220 C230 -177.6(3) . . . . ?
C209 C206 C208 C210 178.5(3) . . . . ?
C209 C206 C208 C212 1.7(5) . . . . ?
C209 C214 C219 N227 -178.8(3) . . . . ?
C209 C214 C219 C212 0.0(5) . . . . ?
C210 C207 C211 O217 177.4(3) . . . . ?
C210 C207 C211 C216 -0.7(5) . . . . ?
C210 C208 C212 C218 1.1(5) . . . . ?
C210 C208 C212 C219 -177.9(3) . . . . ?
C210 C215 C222 C202 179.9(3) . . . . ?
C210 C215 C222 C218 0.7(5) . . . . ?
C210 C215 C223 S232 177.2(3) . . . . ?
C210 C215 C223 C216 0.1(5) . . . . ?
C211 O217 C225 C234 -177.6(3) . . . . ?
C211 C207 C210 C208 -178.4(3) . . . . ?
C211 C207 C210 C215 -1.0(5) . . . . ?
C211 C216 C223 S232 -177.7(3) . . . . ?
C211 C216 C223 C215 -1.8(5) . . . . ?
C212 C208 C210 C207 176.9(3) . . . . ?
C212 C208 C210 C215 -0.5(5) . . . . ?
C212 C218 C222 C202 -179.2(3) . . . . ?
C212 C218 C222 C215 -0.1(5) . . . . ?
C212 C218 C226 C237 177.9(3) . . . . ?
C212 C218 C226 C238 -1.2(4) . . . . ?
C214 O221 C231 C245 176.1(3) . . . . ?
C216 O224 C233 C251 -171.6(3) . . . . ?
C218 C212 C219 N227 0.2(5) . . . . ?
C218 C212 C219 C214 -178.7(3) . . . . ?
C218 C226 C237 O255 -179.1(3) . . . . ?
C218 C226 C237 C246 0.5(5) . . . . ?
C218 C226 C238 N227 -0.4(5) . . . . ?
C218 C226 C238 C294 179.3(3) . . . 2_666 ?
C219 N227 C238 C226 1.9(5) . . . . ?
C219 N227 C238 C294 -177.7(3) . . . 2_666 ?
C219 C212 C218 C222 178.2(3) . . . . ?
C219 C212 C218 C226 1.3(5) . . . . ?
C220 O213 C209 C206 -1.9(5) . . . . ?
C220 O213 C209 C214 179.9(3) . . . . ?
C220 C230 C242 C258 179.6(3) . . . . ?
C222 C202 C246 O262 178.8(3) . . . . ?
C222 C202 C246 C237 -0.5(5) . . . . ?
C222 C215 C223 S232 -3.6(4) . . . . ?
C222 C215 C223 C216 179.2(3) . . . . ?
C222 C218 C226 C237 1.0(5) . . . . ?
C222 C218 C226 C238 -178.2(3) . . . . ?
C223 S232 C202 C222 -4.0(2) . . . . ?
C223 S232 C202 C246 175.7(4) . . . . ?
C223 C215 C222 C202 0.7(5) . . . . ?
C223 C215 C222 C218 -178.5(3) . . . . ?
C225 O217 C211 C207 3.8(5) . . . . ?
C225 O217 C211 C216 -177.9(3) . . . . ?
C225 C234 C254 C268 -65.6(6) . . . . ?
C226 C218 C222 C202 -2.3(5) . . . . ?
C226 C218 C222 C215 176.8(3) . . . . ?
C226 C237 C246 O262 179.9(3) . . . . ?
C226 C237 C246 C202 -0.7(5) . . . . ?
C231 O221 C214 C209 104.6(3) . . . . ?
C231 O221 C214 C219 -76.9(4) . . . . ?
C231 C245 C261 C275 -177.4(4) . . . . ?
C233 O224 C216 C211 179.9(3) . . . . ?
C233 O224 C216 C223 1.1(6) . . . . ?
C233 C251 C265 C279 -175.3(4) . . . . ?
C237 O255 C269 C283 179.3(3) . . . . ?
C237 O255 C269 C294 -0.4(4) . . . 2_666 ?
C237 C226 C238 N227 -179.5(3) . . . . ?
C237 C226 C238 C294 0.2(4) . . . 2_666 ?
C238 N227 C219 C212 -1.8(4) . . . . ?
C238 N227 C219 C214 177.0(3) . . . . ?
C238 C226 C237 O255 0.0(5) . . . . ?
C238 C226 C237 C246 179.6(3) . . . . ?
C246 O262 C276 C287 172.2(3) . . . . ?
C246 C202 C222 C215 -177.1(3) . . . . ?
C246 C202 C222 C218 2.0(5) . . . . ?
C269 O255 C237 C226 0.1(4) . . . . ?
C269 O255 C237 C246 -179.5(3) . . . . ?
C269 C283 C294 C238 -179.1(3) . . . 2_666 ?
C269 C283 C294 C269 0.2(5) . . . 2_666 ?
C276 O262 C246 C202 9.9(5) . . . . ?
C276 O262 C246 C237 -170.8(3) . . . . ?
C276 C287 C297 C300 -179.2(3) . . . . ?
C294 C269 C283 C294 -0.2(5) 2_666 . . . ?

_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 2.953
_oxdiff_exptl_absorpt_empirical_full_min 0.289
####################################################################### 
# 
# 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_mayao-sech3_0702-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2423792'
loop_
_audit_author_name
_audit_author_address
'yao Ma'
;Lzu
China
;
_audit_update_record             
;
2025-02-14 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-07-02
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H52 N O6 Se2, C F3 O3 S'
_chemical_formula_sum            'C47 H52 F3 N O9 S Se2'
_chemical_formula_weight         1021.87
_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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.12078(14)
_cell_length_b                   18.7864(3)
_cell_length_c                   25.9913(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.9385(14)
_cell_angle_gamma                90
_cell_volume                     4447.66(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20592
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      76.7420
_cell_measurement_theta_min      2.8950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            35285
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.768
_diffrn_reflns_theta_min         2.904
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -68.00   0.50    0.80    --  -47.57-145.00 -55.00  102
  2  ω    -61.00 -34.00   0.50    0.80    --  -47.57 125.00-170.00   54
  3  ω    -98.00 -64.00   0.50    0.80    --  -47.57 145.00  -3.00   68
  4  ω     62.00 113.00   0.50    0.80    --   47.57 145.00  -3.00  102
  5  ω    -94.00 -69.00   0.50    3.00    -- -100.00 125.00-170.00   50
  6  ω   -152.00-127.00   0.50    3.00    -- -100.00-125.00 111.00   50
  7  ω   -125.00 -34.00   0.50    3.00    -- -100.00 145.00  -3.00  182
  8  ω     82.00 120.00   0.50    3.00    --  107.75 125.00-170.00   76
  9  ω     49.00  74.00   0.50    3.00    --  107.75-125.00 111.00   50
 10  ω     81.00 122.00   0.50    3.00    --  107.75-145.00 -55.00   82
 11  ω     35.00  66.00   0.50    3.00    --  107.75-145.00 -55.00   62
 12  ω    -26.00  21.00   0.50    0.80    --   47.57 -19.00  90.00   94
 13  ω    -23.00  23.00   0.50    0.80    --   47.57 -19.00-150.00   92
 14  ω    -13.00  22.00   0.50    0.80    --   47.57 -19.00 -60.00   70
 15  ω    -26.00  11.00   0.50    0.80    --   47.57 -19.00-180.00   74
 16  ω    -27.00  -2.00   0.50    0.80    --   47.57 -19.00   0.00   50
 17  ω   -121.00 -93.00   0.50    3.00    -- -100.00 -37.00 -60.00   56
 18  ω   -111.00 -27.00   0.50    3.00    -- -100.00 125.00 150.00  168
 19  ω   -143.00-118.00   0.50    3.00    -- -100.00-145.00 -55.00   50
 20  ω   -123.00 -90.00   0.50    3.00    -- -100.00 141.00  95.49   66
 21  ω    -77.00 -42.00   0.50    3.00    -- -100.00 141.00  95.49   70
 22  ω    -66.00 -27.00   0.50    3.00    -- -100.00  57.00-120.00   78
 23  ω   -159.00 -86.00   0.50    3.00    -- -100.00 -57.00  30.00  146
 24  ω   -169.00 -82.00   0.50    3.00    -- -100.00-125.00 -90.00  174
 25  ω     37.00  62.00   0.50    3.00    --  107.75 -57.00-120.00   50
 26  ω     35.00  60.00   0.50    3.00    --  107.75 -57.00 150.00   50
 27  ω    126.00 175.00   0.50    3.00    --  107.75  19.00 120.00   98
 28  ω     35.00  86.00   0.50    3.00    --  107.75 -77.00 120.00  102
 29  ω     46.00  90.00   0.50    3.00    --  107.75 -99.00 120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0604865000
_diffrn_orient_matrix_UB_12      0.0707724000
_diffrn_orient_matrix_UB_13      -0.0222526000
_diffrn_orient_matrix_UB_21      -0.1190798000
_diffrn_orient_matrix_UB_22      -0.0410699000
_diffrn_orient_matrix_UB_23      -0.0319864000
_diffrn_orient_matrix_UB_31      -0.1037260000
_diffrn_orient_matrix_UB_32      0.0058624000
_diffrn_orient_matrix_UB_33      0.0447472000
_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                7998
_reflns_number_total             8931
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0428P)²+38.7171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.1948
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C43(H43A,H43B), C44(H44A,H44B),
  C45(H45A,H45B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C23(H23), C24(H24)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.77618(7) 0.30865(3) 0.52564(2) 0.02717(17) Uani 1 1 d . . . . .
Se2 Se 0.49614(7) 0.61486(3) 0.59733(2) 0.02791(17) Uani 1 1 d . . . . .
O1 O 0.5271(5) 0.3292(2) 0.62697(15) 0.0290(9) Uani 1 1 d . . . . .
O2 O 0.4138(5) 0.4461(2) 0.65218(16) 0.0320(10) Uani 1 1 d . . . . .
O3 O 0.5904(5) 0.7658(2) 0.52291(16) 0.0326(10) Uani 1 1 d . . . . .
O4 O 0.7476(5) 0.7611(2) 0.44310(15) 0.0289(9) Uani 1 1 d . . . . .
O5 O 1.0609(5) 0.4284(2) 0.37171(15) 0.0284(9) Uani 1 1 d . . . . .
O6 O 0.9989(5) 0.3090(2) 0.42529(16) 0.0323(9) Uani 1 1 d . . . . .
N1 N 0.8705(5) 0.6261(2) 0.40641(16) 0.0217(9) Uani 1 1 d . . . . .
C1 C 0.6991(6) 0.4471(3) 0.5350(2) 0.0233(11) Uani 1 1 d . . . . .
C2 C 0.6427(6) 0.5116(3) 0.5497(2) 0.0228(11) Uani 1 1 d . . . . .
C3 C 0.6753(6) 0.5751(3) 0.5229(2) 0.0232(11) Uani 1 1 d . . . . .
C4 C 0.7666(6) 0.5725(3) 0.4805(2) 0.0220(11) Uani 1 1 d . . . . .
C5 C 0.8268(6) 0.5064(3) 0.4671(2) 0.0237(11) Uani 1 1 d . . . . .
C6 C 0.7956(6) 0.4450(3) 0.4941(2) 0.0242(11) Uani 1 1 d . . . . .
C7 C 0.8519(6) 0.3791(3) 0.4813(2) 0.0247(11) Uani 1 1 d . . . . .
C8 C 0.6673(6) 0.3834(3) 0.5588(2) 0.0233(11) Uani 1 1 d . . . . .
C9 C 0.5712(6) 0.3857(3) 0.5991(2) 0.0256(12) Uani 1 1 d . . . . .
C10 C 0.5102(6) 0.4524(3) 0.6139(2) 0.0257(12) Uani 1 1 d . . . . .
C11 C 0.5472(6) 0.5164(3) 0.5898(2) 0.0225(11) Uani 1 1 d . . . . .
C12 C 0.6114(6) 0.6374(3) 0.5393(2) 0.0259(12) Uani 1 1 d . . . . .
C13 C 0.6414(6) 0.7001(3) 0.5127(2) 0.0256(12) Uani 1 1 d . . . . .
C14 C 0.7298(6) 0.6975(3) 0.4690(2) 0.0243(11) Uani 1 1 d . . . . .
C15 C 0.7892(6) 0.6338(3) 0.4517(2) 0.0237(11) Uani 1 1 d . . . . .
C16 C 0.9456(6) 0.5651(3) 0.3968(2) 0.0240(11) Uani 1 1 d . . . . .
C17 C 0.9203(6) 0.5032(3) 0.4257(2) 0.0228(11) Uani 1 1 d . . . . .
C18 C 0.9765(6) 0.4356(3) 0.4131(2) 0.0252(12) Uani 1 1 d . . . . .
C19 C 0.9421(7) 0.3730(3) 0.4397(2) 0.0278(12) Uani 1 1 d . . . . .
C20 C 1.0493(6) 0.5574(3) 0.3562(2) 0.0252(12) Uani 1 1 d . . . . .
C21 C 1.1118(7) 0.6139(3) 0.3288(2) 0.0296(13) Uani 1 1 d . . . . .
H21 H 1.089196 0.661667 0.337376 0.036 Uiso 1 1 calc R . . . .
C22 C 1.2051(7) 0.6005(4) 0.2900(2) 0.0344(14) Uani 1 1 d . . . . .
H22 H 1.245005 0.638929 0.271529 0.041 Uiso 1 1 calc R . . . .
C23 C 1.2411(7) 0.5309(4) 0.2778(2) 0.0355(15) Uani 1 1 d . . . . .
H23 H 1.301203 0.522107 0.249752 0.043 Uiso 1 1 calc R . . . .
C24 C 1.1912(7) 0.4748(4) 0.3057(2) 0.0317(13) Uani 1 1 d . . . . .
H24 H 1.219325 0.427487 0.297907 0.038 Uiso 1 1 calc R . . . .
C25 C 1.0991(6) 0.4882(3) 0.3453(2) 0.0265(12) Uani 1 1 d . . . . .
C26 C 0.5823(7) 0.2602(3) 0.6148(2) 0.0313(13) Uani 1 1 d . . . . .
H26A H 0.690964 0.260607 0.617397 0.038 Uiso 1 1 calc R . . . .
H26B H 0.550154 0.247260 0.579020 0.038 Uiso 1 1 calc R . . . .
C27 C 0.5251(7) 0.2070(4) 0.6517(3) 0.0376(15) Uani 1 1 d . . . . .
H27A H 0.416892 0.210831 0.651848 0.045 Uiso 1 1 calc R . . . .
H27B H 0.566074 0.217311 0.686892 0.045 Uiso 1 1 calc R . . . .
C28 C 0.5677(9) 0.1311(4) 0.6363(4) 0.052(2) Uani 1 1 d . . . . .
H28A H 0.525128 0.120829 0.601260 0.062 Uiso 1 1 calc R . . . .
H28B H 0.675831 0.127961 0.635222 0.062 Uiso 1 1 calc R . . . .
C29 C 0.5143(13) 0.0756(5) 0.6735(4) 0.081(3) Uani 1 1 d . . . . .
H29A H 0.407533 0.070634 0.668779 0.122 Uiso 1 1 calc GR . . . .
H29B H 0.539943 0.090554 0.708982 0.122 Uiso 1 1 calc GR . . . .
H29C H 0.561122 0.029781 0.666861 0.122 Uiso 1 1 calc GR . . . .
C30 C 0.3753(7) 0.5100(3) 0.6797(2) 0.0308(13) Uani 1 1 d . . . . .
H30A H 0.320016 0.542990 0.656155 0.037 Uiso 1 1 calc R . . . .
H30B H 0.465234 0.534477 0.693266 0.037 Uiso 1 1 calc R . . . .
C31 C 0.2823(7) 0.4887(4) 0.7233(2) 0.0338(14) Uani 1 1 d . . . . .
H31A H 0.250423 0.532351 0.740893 0.041 Uiso 1 1 calc R . . . .
H31B H 0.192957 0.464591 0.708723 0.041 Uiso 1 1 calc R . . . .
C32 C 0.3549(8) 0.4410(4) 0.7623(3) 0.0454(17) Uani 1 1 d . . . . .
H32A H 0.445290 0.464304 0.776786 0.054 Uiso 1 1 calc R . . . .
H32B H 0.384081 0.396400 0.745340 0.054 Uiso 1 1 calc R . . . .
C33 C 0.2556(10) 0.4228(5) 0.8065(3) 0.058(2) Uani 1 1 d . . . . .
H33A H 0.164113 0.401468 0.792284 0.087 Uiso 1 1 calc GR . . . .
H33B H 0.233111 0.466308 0.825305 0.087 Uiso 1 1 calc GR . . . .
H33C H 0.306067 0.388953 0.829971 0.087 Uiso 1 1 calc GR . . . .
C34 C 0.5197(7) 0.7776(3) 0.5703(2) 0.0324(13) Uani 1 1 d . . . . .
H34A H 0.584160 0.761822 0.599896 0.039 Uiso 1 1 calc R . . . .
H34B H 0.426781 0.750398 0.570411 0.039 Uiso 1 1 calc R . . . .
C35 C 0.4890(9) 0.8562(4) 0.5744(3) 0.0437(17) Uani 1 1 d . . . . .
H35A H 0.582310 0.882523 0.571410 0.052 Uiso 1 1 calc R . . . .
H35B H 0.453007 0.866198 0.608914 0.052 Uiso 1 1 calc R . . . .
C36 C 0.3780(10) 0.8843(5) 0.5341(3) 0.056(2) Uani 1 1 d . . . . .
H36A H 0.285483 0.857074 0.535958 0.067 Uiso 1 1 calc R . . . .
H36B H 0.415641 0.876767 0.499455 0.067 Uiso 1 1 calc R . . . .
C37 C 0.3462(12) 0.9630(5) 0.5413(4) 0.067(3) Uani 1 1 d . . . . .
H37A H 0.283368 0.980239 0.512204 0.101 Uiso 1 1 calc GR . . . .
H37B H 0.438699 0.989694 0.542945 0.101 Uiso 1 1 calc GR . . . .
H37C H 0.296104 0.969924 0.573388 0.101 Uiso 1 1 calc GR . . . .
C38 C 0.8639(8) 0.8056(4) 0.4648(3) 0.0388(15) Uani 1 1 d . . . . .
H38A H 0.955184 0.777458 0.470154 0.047 Uiso 1 1 calc R . . . .
H38B H 0.836688 0.824557 0.498556 0.047 Uiso 1 1 calc R . . . .
C39 C 0.8881(8) 0.8660(4) 0.4281(3) 0.0418(16) Uani 1 1 d . . . . .
H39A H 0.799221 0.896327 0.425350 0.050 Uiso 1 1 calc R . . . .
H39B H 0.904645 0.846610 0.393444 0.050 Uiso 1 1 calc R . . . .
C40 C 1.0187(10) 0.9107(5) 0.4461(4) 0.059(2) Uani 1 1 d . . . . .
H40A H 1.000483 0.930791 0.480408 0.071 Uiso 1 1 calc R . . . .
H40B H 1.106405 0.879785 0.449923 0.071 Uiso 1 1 calc R . . . .
C41 C 1.0500(11) 0.9708(5) 0.4099(4) 0.070(3) Uani 1 1 d . . . . .
H41A H 1.061303 0.951672 0.375203 0.104 Uiso 1 1 calc GR . . . .
H41B H 1.140722 0.994919 0.421791 0.104 Uiso 1 1 calc GR . . . .
H41C H 0.968390 1.004729 0.409031 0.104 Uiso 1 1 calc GR . . . .
C42 C 0.8401(7) 0.6786(3) 0.3645(2) 0.0289(12) Uani 1 1 d . . . . .
H42A H 0.903584 0.720238 0.370132 0.043 Uiso 1 1 calc GR . . . .
H42B H 0.737071 0.693343 0.364336 0.043 Uiso 1 1 calc GR . . . .
H42C H 0.859716 0.656774 0.331257 0.043 Uiso 1 1 calc GR . . . .
C43 C 0.9219(9) 0.2799(4) 0.3787(3) 0.0518(19) Uani 1 1 d . . . . .
H43A H 0.876989 0.319024 0.357828 0.062 Uiso 1 1 calc R . . . .
H43B H 0.842735 0.247296 0.388531 0.062 Uiso 1 1 calc R . . . .
C44 C 1.0310(11) 0.2399(5) 0.3475(3) 0.061(2) Uani 1 1 d . . . . .
H44A H 0.980857 0.223088 0.315108 0.073 Uiso 1 1 calc R . . . .
H44B H 1.110169 0.272926 0.338364 0.073 Uiso 1 1 calc R . . . .
C45 C 1.0976(10) 0.1775(5) 0.3759(3) 0.060(2) Uani 1 1 d . . . . .
H45A H 1.018560 0.147110 0.388705 0.071 Uiso 1 1 calc R . . . .
H45B H 1.158577 0.194521 0.406018 0.071 Uiso 1 1 calc R . . . .
C46 C 1.1923(11) 0.1337(6) 0.3408(4) 0.070(3) Uani 1 1 d . . . . .
H46A H 1.131144 0.115484 0.311644 0.105 Uiso 1 1 calc GR . . . .
H46B H 1.236147 0.093692 0.360319 0.105 Uiso 1 1 calc GR . . . .
H46C H 1.270249 0.163816 0.328080 0.105 Uiso 1 1 calc GR . . . .
S1 S 0.5815(2) 0.67830(12) 0.77278(8) 0.0531(5) Uani 1 1 d . . . . .
F1 F 0.3646(7) 0.6796(4) 0.7024(2) 0.093(2) Uani 1 1 d . . . . .
F2 F 0.3928(11) 0.7761(4) 0.7455(3) 0.133(4) Uani 1 1 d . . . . .
F3 F 0.3006(6) 0.6874(6) 0.7789(3) 0.123(3) Uani 1 1 d . . . . .
O7 O 0.5724(8) 0.6042(4) 0.7710(3) 0.083(2) Uani 1 1 d . . . . .
O8 O 0.5947(6) 0.7112(3) 0.8220(2) 0.0548(14) Uani 1 1 d . . . . .
O9 O 0.6779(9) 0.7062(5) 0.7361(3) 0.107(3) Uani 1 1 d . . . . .
C47 C 0.4050(11) 0.7083(5) 0.7467(4) 0.068(3) 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
Se1 C7 1.907(6) . ?
Se1 C8 1.947(6) . ?
Se2 C11 1.919(6) . ?
Se2 C12 1.929(6) . ?
O1 C9 1.358(7) . ?
O1 C26 1.432(7) . ?
O2 C10 1.367(7) . ?
O2 C30 1.449(7) . ?
O3 C13 1.350(7) . ?
O3 C34 1.437(7) . ?
O4 C14 1.385(7) . ?
O4 C38 1.442(8) . ?
O5 C18 1.362(7) . ?
O5 C25 1.371(7) . ?
O6 C19 1.368(7) . ?
O6 C43 1.474(9) . ?
N1 C15 1.432(7) . ?
N1 C16 1.364(7) . ?
N1 C42 1.486(7) . ?
C1 C2 1.379(8) . ?
C1 C6 1.414(7) . ?
C1 C8 1.384(8) . ?
C2 C3 1.420(8) . ?
C2 C11 1.394(7) . ?
C3 C4 1.415(7) . ?
C3 C12 1.385(8) . ?
C4 C5 1.408(8) . ?
C4 C15 1.395(8) . ?
C5 C6 1.387(8) . ?
C5 C17 1.408(7) . ?
C6 C7 1.388(8) . ?
C7 C19 1.396(8) . ?
C8 C9 1.401(8) . ?
C9 C10 1.431(8) . ?
C10 C11 1.405(8) . ?
C12 C13 1.400(8) . ?
C13 C14 1.428(8) . ?
C14 C15 1.397(8) . ?
C16 C17 1.411(8) . ?
C16 C20 1.460(7) . ?
C17 C18 1.415(8) . ?
C18 C19 1.408(8) . ?
C20 C21 1.413(8) . ?
C20 C25 1.409(8) . ?
C21 C22 1.376(8) . ?
C22 C23 1.388(10) . ?
C23 C24 1.369(9) . ?
C24 C25 1.386(8) . ?
C26 C27 1.498(8) . ?
C27 C28 1.536(10) . ?
C28 C29 1.520(11) . ?
C30 C31 1.506(8) . ?
C31 C32 1.483(10) . ?
C32 C33 1.537(10) . ?
C34 C35 1.507(9) . ?
C35 C36 1.513(11) . ?
C36 C37 1.521(11) . ?
C38 C39 1.507(9) . ?
C39 C40 1.512(11) . ?
C40 C41 1.505(11) . ?
C43 C44 1.513(11) . ?
C44 C45 1.498(13) . ?
C45 C46 1.528(12) . ?
S1 O7 1.395(7) . ?
S1 O8 1.420(5) . ?
S1 O9 1.429(8) . ?
S1 C47 1.805(10) . ?
F1 C47 1.308(9) . ?
F2 C47 1.277(12) . ?
F3 C47 1.358(13) . ?

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
C7 Se1 C8 88.6(2) . . ?
C11 Se2 C12 89.2(2) . . ?
C9 O1 C26 118.2(4) . . ?
C10 O2 C30 118.0(5) . . ?
C13 O3 C34 119.0(5) . . ?
C14 O4 C38 114.3(5) . . ?
C18 O5 C25 118.8(5) . . ?
C19 O6 C43 112.3(5) . . ?
C15 N1 C42 116.8(5) . . ?
C16 N1 C15 121.5(5) . . ?
C16 N1 C42 119.9(4) . . ?
C2 C1 C6 119.3(5) . . ?
C2 C1 C8 123.1(5) . . ?
C8 C1 C6 117.6(5) . . ?
C1 C2 C3 120.7(5) . . ?
C1 C2 C11 121.4(5) . . ?
C11 C2 C3 117.8(5) . . ?
C4 C3 C2 120.0(5) . . ?
C12 C3 C2 117.2(5) . . ?
C12 C3 C4 122.9(5) . . ?
C5 C4 C3 118.4(5) . . ?
C15 C4 C3 119.8(5) . . ?
C15 C4 C5 121.7(5) . . ?
C6 C5 C4 121.0(5) . . ?
C6 C5 C17 119.9(5) . . ?
C17 C5 C4 119.0(5) . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 C7 122.2(5) . . ?
C7 C6 C1 117.3(5) . . ?
C6 C7 Se1 108.9(4) . . ?
C6 C7 C19 120.0(5) . . ?
C19 C7 Se1 131.1(5) . . ?
C1 C8 Se1 107.6(4) . . ?
C1 C8 C9 117.4(5) . . ?
C9 C8 Se1 134.9(4) . . ?
O1 C9 C8 126.1(5) . . ?
O1 C9 C10 114.3(5) . . ?
C8 C9 C10 119.6(5) . . ?
O2 C10 C9 113.1(5) . . ?
O2 C10 C11 125.2(5) . . ?
C11 C10 C9 121.6(5) . . ?
C2 C11 Se2 107.7(4) . . ?
C2 C11 C10 116.8(5) . . ?
C10 C11 Se2 135.5(4) . . ?
C3 C12 Se2 108.0(4) . . ?
C3 C12 C13 117.6(5) . . ?
C13 C12 Se2 134.3(4) . . ?
O3 C13 C12 126.5(5) . . ?
O3 C13 C14 113.7(5) . . ?
C12 C13 C14 119.8(5) . . ?
O4 C14 C13 116.2(5) . . ?
O4 C14 C15 121.8(5) . . ?
C15 C14 C13 121.9(5) . . ?
C4 C15 N1 117.0(5) . . ?
C4 C15 C14 117.7(5) . . ?
C14 C15 N1 125.2(5) . . ?
N1 C16 C17 119.8(5) . . ?
N1 C16 C20 124.5(5) . . ?
C17 C16 C20 115.7(5) . . ?
C5 C17 C16 119.7(5) . . ?
C5 C17 C18 117.1(5) . . ?
C16 C17 C18 123.0(5) . . ?
O5 C18 C17 119.9(5) . . ?
O5 C18 C19 117.0(5) . . ?
C19 C18 C17 122.9(5) . . ?
O6 C19 C7 122.1(5) . . ?
O6 C19 C18 120.1(5) . . ?
C7 C19 C18 117.8(5) . . ?
C21 C20 C16 125.6(6) . . ?
C25 C20 C16 117.6(5) . . ?
C25 C20 C21 116.7(5) . . ?
C22 C21 C20 120.8(6) . . ?
C21 C22 C23 120.1(6) . . ?
C24 C23 C22 121.1(6) . . ?
C23 C24 C25 118.9(6) . . ?
O5 C25 C20 124.3(5) . . ?
O5 C25 C24 113.7(5) . . ?
C24 C25 C20 122.0(6) . . ?
O1 C26 C27 108.9(5) . . ?
C26 C27 C28 110.6(6) . . ?
C29 C28 C27 112.2(8) . . ?
O2 C30 C31 108.2(5) . . ?
C32 C31 C30 115.2(6) . . ?
C31 C32 C33 112.6(6) . . ?
O3 C34 C35 107.8(5) . . ?
C34 C35 C36 114.4(6) . . ?
C35 C36 C37 112.3(8) . . ?
O4 C38 C39 108.5(6) . . ?
C38 C39 C40 111.2(7) . . ?
C41 C40 C39 113.2(8) . . ?
O6 C43 C44 109.0(7) . . ?
C45 C44 C43 112.7(8) . . ?
C44 C45 C46 110.8(8) . . ?
O7 S1 O8 117.8(4) . . ?
O7 S1 O9 112.5(6) . . ?
O7 S1 C47 104.4(5) . . ?
O8 S1 O9 114.5(5) . . ?
O8 S1 C47 103.6(4) . . ?
O9 S1 C47 101.7(6) . . ?
F1 C47 S1 114.0(6) . . ?
F1 C47 F3 104.4(9) . . ?
F2 C47 S1 113.3(8) . . ?
F2 C47 F1 111.6(9) . . ?
F2 C47 F3 103.9(9) . . ?
F3 C47 S1 108.6(7) . . ?

_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 1.952
_oxdiff_exptl_absorpt_empirical_full_min 0.277
####################################################################### 
# 
# 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_mayao_0624_auto
_database_code_depnum_ccdc_archive 'CCDC 2423791'
loop_
_audit_author_name
_audit_author_address
'yao Ma'
;Lzu
China
;
_audit_update_record             
;
2025-02-14 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H52 N O6 S2, C F3 O3 S'
_chemical_formula_sum            'C47 H52 F3 N O9 S3'
_chemical_formula_weight         928.07
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.10600(10)
_cell_length_b                   18.7587(2)
_cell_length_c                   25.8895(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0850(10)
_cell_angle_gamma                90
_cell_volume                     4415.95(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19051
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      77.4450
_cell_measurement_theta_min      2.8970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.103a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            35941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.841
_diffrn_reflns_theta_min         2.911
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00 -55.00   0.50    0.89    --  -47.57 119.00 130.00   50
  2  ω    -90.00 -65.00   0.50    0.89    --  -47.57-156.00-110.00   50
  3  ω     27.00  91.00   0.50    0.89    --   47.57-119.00  45.00  128
  4  ω     49.00  74.00   0.50    0.89    --   47.57-156.00-110.00   50
  5  ω     58.00  84.00   0.50    0.89    --   47.57 156.00 -73.00   52
  6  ω   -109.00 -84.00   0.50    3.00    -- -100.00 156.00 -73.00   50
  7  ω   -154.00-129.00   0.50    3.00    -- -100.00-119.00  45.00   50
  8  ω   -135.00-110.00   0.50    3.00    -- -100.00-156.00-110.00   50
  9  ω   -109.00 -67.00   0.50    3.00    -- -100.00 119.00 130.00   84
 10  ω     74.00 109.00   0.50    3.00    --  107.75-119.00  45.00   70
 11  ω     55.00 155.00   0.50    3.00    --  107.75 156.00 -73.00  200
 12  ω     60.00  85.00   0.50    3.00    --  107.75-156.00-110.00   50
 13  ω    103.00 137.00   0.50    3.00    --  107.75 119.00 130.00   68
 14  ω    -27.00  28.00   0.50    0.89    --  -47.57  19.00 -90.00  110
 15  ω    -19.00  20.00   0.50    0.89    --   47.57 -19.00 120.00   78
 16  ω    -27.00  23.00   0.50    0.89    --   47.57 -19.00-150.00  100
 17  ω    -11.00  17.00   0.50    0.89    --   47.57 -19.00-120.00   56
 18  ω   -154.00 -88.00   0.50    3.00    -- -100.00 -19.00  60.00  132
 19  ω    -69.00 -29.00   0.50    3.00    -- -100.00  57.00 -60.00   80
 20  ω   -173.00-101.00   0.50    3.00    -- -100.00 -37.00-120.00  144
 21  ω   -111.00 -31.00   0.50    3.00    -- -100.00 125.00 -90.00  160
 22  ω    132.00 175.00   0.50    3.00    --  107.75  57.00   0.00   86
 23  ω     40.00 112.00   0.50    3.00    --  107.75-125.00-120.00  144
 24  ω     35.00  60.00   0.50    3.00    --  107.75 -57.00  90.00   50
 25  ω     39.00 100.00   0.50    3.00    --  107.75 -77.00  60.00  122
 26  ω     63.00  93.00   0.50    3.00    --  107.75 -77.00   0.00   60
 27  ω     35.00  60.00   0.50    3.00    --  107.75 -77.00  30.00   50
 28  ω     35.00  60.00   0.50    3.00    --  107.75 -57.00-150.00   50
 29  ω     38.00  63.00   0.50    3.00    --  107.75 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0124374000
_diffrn_orient_matrix_UB_12      0.0032612000
_diffrn_orient_matrix_UB_13      0.0590513000
_diffrn_orient_matrix_UB_21      -0.0210212000
_diffrn_orient_matrix_UB_22      0.0814105000
_diffrn_orient_matrix_UB_23      -0.0032682000
_diffrn_orient_matrix_UB_31      -0.1676490000
_diffrn_orient_matrix_UB_32      -0.0105032000
_diffrn_orient_matrix_UB_33      -0.0071643000
_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                7562
_reflns_number_total             8940
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.103a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8940
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+4.2446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C015(H01D,H01E), C016(H01F,H01G), C017(H01H,H01I), C01A(H01J,H01K), C01B(H01L,
 H01M), C01C(H01N,H01O), C01D(H01P,H01Q), C01E(H01R,H01S), C01F(H01T,H01U),
 C01G(H01V,H01W), C01H(H01X,H01Y), C01J(H01,HB), C01K(H1,HC), C01L(H2,HD),
 C01M(H3,HE)
2.b Aromatic/amide H refined with riding coordinates:
 C00Y(H00Y), C011(H011), C012(H012), C019(H019)
2.c Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C01I(H01Z,H,HA), C01O(H4,HF,HG), C01P(H5,HH,HI),
 C01Q(H6,HJ,HK), C01R(H7,HL,HM)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.99889(6) 0.38936(3) 0.40753(2) 0.02712(13) Uani 1 1 d . . . . .
S002 S 0.73053(6) 0.68503(3) 0.47555(2) 0.02598(13) Uani 1 1 d . . . . .
S003 S 1.08702(7) 0.67956(4) 0.77278(3) 0.04368(17) Uani 1 1 d . . . . .
O004 O 0.97551(17) 0.66935(8) 0.37458(6) 0.0287(3) Uani 1 1 d . . . . .
O005 O 0.75251(16) 0.23931(8) 0.55597(6) 0.0274(3) Uani 1 1 d . . . . .
O006 O 0.44224(16) 0.57519(8) 0.62829(6) 0.0277(3) Uani 1 1 d . . . . .
O007 O 1.08788(17) 0.55185(8) 0.34975(6) 0.0307(3) Uani 1 1 d . . . . .
O008 O 0.91118(18) 0.23591(8) 0.47612(6) 0.0317(3) Uani 1 1 d . . . . .
O009 O 0.50972(18) 0.69407(8) 0.57449(6) 0.0318(4) Uani 1 1 d . . . . .
N00A N 0.62525(19) 0.37492(9) 0.59366(7) 0.0229(4) Uani 1 1 d . . . . .
O00B O 1.0955(2) 0.71299(11) 0.82250(8) 0.0496(5) Uani 1 1 d . . . . .
F00C F 0.8817(3) 0.68494(13) 0.69783(8) 0.0884(8) Uani 1 1 d . . . . .
O00D O 1.0687(3) 0.60468(12) 0.77282(10) 0.0650(6) Uani 1 1 d . . . . .
C00E C 0.8548(2) 0.48817(11) 0.45078(8) 0.0239(4) Uani 1 1 d . . . . .
C00F C 0.9291(2) 0.61385(11) 0.40241(8) 0.0243(4) Uani 1 1 d . . . . .
C00G C 0.9525(2) 0.48184(11) 0.41186(8) 0.0241(4) Uani 1 1 d . . . . .
C00H C 0.8598(2) 0.30149(11) 0.48701(8) 0.0248(4) Uani 1 1 d . . . . .
C00I C 0.4490(2) 0.44541(12) 0.64391(8) 0.0253(4) Uani 1 1 d . . . . .
C00J C 0.5524(2) 0.43635(11) 0.60352(8) 0.0235(4) Uani 1 1 d . . . . .
C00K C 0.5784(2) 0.49873(11) 0.57434(8) 0.0237(4) Uani 1 1 d . . . . .
C00L C 0.8197(2) 0.42552(12) 0.47742(8) 0.0245(4) Uani 1 1 d . . . . .
C00M C 0.9903(2) 0.54594(12) 0.38750(8) 0.0245(4) Uani 1 1 d . . . . .
C00N C 0.7298(2) 0.42779(11) 0.51930(8) 0.0237(4) Uani 1 1 d . . . . .
C00O C 0.7704(2) 0.30281(11) 0.53079(8) 0.0252(4) Uani 1 1 d . . . . .
C00P C 0.8882(2) 0.36486(12) 0.45995(8) 0.0247(4) Uani 1 1 d . . . . .
C00Q C 0.8308(2) 0.61701(11) 0.44273(8) 0.0236(4) Uani 1 1 d . . . . .
C00R C 0.7030(2) 0.55489(12) 0.50597(8) 0.0248(4) Uani 1 1 d . . . . .
C00S C 0.6700(2) 0.49395(11) 0.53312(8) 0.0239(4) Uani 1 1 d . . . . .
C00T C 0.7979(2) 0.55261(11) 0.46530(8) 0.0239(4) Uani 1 1 d . . . . .
C00U C 0.5633(2) 0.62969(11) 0.56008(8) 0.0254(4) Uani 1 1 d . . . . .
C00V C 0.7073(2) 0.36648(11) 0.54847(8) 0.0228(4) Uani 1 1 d . . . . .
C00W C 0.4022(2) 0.51536(12) 0.65503(8) 0.0257(4) Uani 1 1 d . . . . .
C00X C 0.5266(2) 0.56718(12) 0.58685(8) 0.0248(4) Uani 1 1 d . . . . .
C00Y C 0.3850(2) 0.38957(12) 0.67168(8) 0.0280(4) Uani 1 1 d . . . . .
H00Y H 0.406925 0.341534 0.663377 0.034 Uiso 1 1 calc R . . . .
C00Z C 0.6538(2) 0.62288(11) 0.51794(8) 0.0250(4) Uani 1 1 d . . . . .
F010 F 0.8033(2) 0.69609(19) 0.77300(11) 0.1083(11) Uani 1 1 d . . . . .
C011 C 0.3101(2) 0.52983(13) 0.69474(9) 0.0299(5) Uani 1 1 d . . . . .
H011 H 0.283602 0.577533 0.702316 0.036 Uiso 1 1 calc R . . . .
C012 C 0.2914(2) 0.40351(14) 0.71064(9) 0.0326(5) Uani 1 1 d . . . . .
H012 H 0.249950 0.365269 0.729014 0.039 Uiso 1 1 calc R . . . .
F013 F 0.9123(4) 0.78197(13) 0.74056(10) 0.1116(11) Uani 1 1 d . . . . .
C014 C 0.6545(2) 0.32218(12) 0.63593(9) 0.0282(5) Uani 1 1 d . . . . .
H01A H 0.640615 0.344956 0.669382 0.042 Uiso 1 1 calc GR . . . .
H01B H 0.755902 0.304877 0.634984 0.042 Uiso 1 1 calc GR . . . .
H01C H 0.586364 0.281984 0.631260 0.042 Uiso 1 1 calc GR . . . .
C015 C 0.9183(2) 0.73905(12) 0.38692(9) 0.0291(5) Uani 1 1 d . . . . .
H01D H 0.949016 0.751965 0.422968 0.035 Uiso 1 1 calc R . . . .
H01E H 0.809447 0.738496 0.383618 0.035 Uiso 1 1 calc R . . . .
C016 C 1.1237(2) 0.48744(12) 0.32234(9) 0.0288(5) Uani 1 1 d . . . . .
H01F H 1.032508 0.463601 0.308884 0.035 Uiso 1 1 calc R . . . .
H01G H 1.178193 0.454102 0.346015 0.035 Uiso 1 1 calc R . . . .
C017 C 0.9774(3) 0.79285(13) 0.34992(10) 0.0344(5) Uani 1 1 d . . . . .
H01H H 0.938133 0.782429 0.314324 0.041 Uiso 1 1 calc R . . . .
H01I H 1.085982 0.789238 0.350483 0.041 Uiso 1 1 calc R . . . .
O018 O 1.1925(3) 0.70354(18) 0.73815(12) 0.0878(9) Uani 1 1 d . . . . .
C019 C 0.2575(2) 0.47394(14) 0.72302(9) 0.0327(5) Uani 1 1 d . . . . .
H019 H 0.197687 0.483404 0.751184 0.039 Uiso 1 1 calc R . . . .
C01A C 0.9852(3) 0.22609(12) 0.42887(9) 0.0329(5) Uani 1 1 d . . . . .
H01J H 1.077689 0.253913 0.429886 0.039 Uiso 1 1 calc R . . . .
H01K H 0.921784 0.242365 0.398904 0.039 Uiso 1 1 calc R . . . .
C01B C 1.2172(2) 0.50749(13) 0.27816(9) 0.0311(5) Uani 1 1 d . . . . .
H01L H 1.308163 0.530636 0.292530 0.037 Uiso 1 1 calc R . . . .
H01M H 1.246286 0.463344 0.260418 0.037 Uiso 1 1 calc R . . . .
C01C C 0.6106(3) 0.13471(13) 0.57148(11) 0.0370(5) Uani 1 1 d . . . . .
H01N H 0.602819 0.151281 0.607533 0.044 Uiso 1 1 calc R . . . .
H01O H 0.698680 0.103897 0.570430 0.044 Uiso 1 1 calc R . . . .
C01D C 0.6285(3) 0.19818(13) 0.53669(10) 0.0365(5) Uani 1 1 d . . . . .
H01P H 0.644141 0.181943 0.501012 0.044 Uiso 1 1 calc R . . . .
H01Q H 0.538499 0.227833 0.535898 0.044 Uiso 1 1 calc R . . . .
C01E C 1.1436(3) 0.55664(16) 0.23879(10) 0.0414(6) Uani 1 1 d . . . . .
H01R H 1.117435 0.601667 0.255989 0.050 Uiso 1 1 calc R . . . .
H01S H 1.051462 0.534294 0.224722 0.050 Uiso 1 1 calc R . . . .
C01F C 1.0178(3) 0.14743(14) 0.42415(11) 0.0410(6) Uani 1 1 d . . . . .
H01T H 0.924479 0.120617 0.425770 0.049 Uiso 1 1 calc R . . . .
H01U H 1.056832 0.138463 0.389794 0.049 Uiso 1 1 calc R . . . .
C01G C 0.5841(3) 0.72266(15) 0.62176(12) 0.0449(6) Uani 1 1 d . . . . .
H01V H 0.663375 0.755719 0.612651 0.054 Uiso 1 1 calc R . . . .
H01W H 0.628759 0.683261 0.642630 0.054 Uiso 1 1 calc R . . . .
C01H C 0.9336(3) 0.86810(14) 0.36501(13) 0.0472(7) Uani 1 1 d . . . . .
H01X H 0.825092 0.870984 0.365500 0.057 Uiso 1 1 calc R . . . .
H01Y H 0.974945 0.878617 0.400335 0.057 Uiso 1 1 calc R . . . .
C01I C 1.2409(3) 0.57338(18) 0.19454(11) 0.0516(7) Uani 1 1 d . . . . .
H01Z H 1.191489 0.608154 0.171316 0.077 Uiso 1 1 calc GR . . . .
H H 1.259545 0.529569 0.175336 0.077 Uiso 1 1 calc GR . . . .
HA H 1.334486 0.593220 0.208397 0.077 Uiso 1 1 calc GR . . . .
C01J C 1.1257(4) 0.11901(16) 0.46509(13) 0.0516(7) Uani 1 1 d . . . . .
H01 H 1.086813 0.126951 0.499597 0.062 Uiso 1 1 calc R . . . .
HB H 1.219568 0.145438 0.463738 0.062 Uiso 1 1 calc R . . . .
C01K C 0.4754(4) 0.09186(17) 0.55522(14) 0.0553(8) Uani 1 1 d . . . . .
H1 H 0.485898 0.073864 0.519658 0.066 Uiso 1 1 calc R . . . .
HC H 0.388608 0.123715 0.554426 0.066 Uiso 1 1 calc R . . . .
C01L C 0.4020(3) 0.82370(16) 0.62429(12) 0.0490(7) Uani 1 1 d . . . . .
H2 H 0.341090 0.805850 0.594199 0.059 Uiso 1 1 calc R . . . .
HD H 0.479387 0.854887 0.611177 0.059 Uiso 1 1 calc R . . . .
C01M C 0.4725(4) 0.76183(17) 0.65274(12) 0.0522(7) Uani 1 1 d . . . . .
H3 H 0.394940 0.727914 0.662030 0.063 Uiso 1 1 calc R . . . .
HE H 0.521992 0.779356 0.685287 0.063 Uiso 1 1 calc R . . . .
C01N C 0.9136(4) 0.71234(19) 0.74397(13) 0.0593(9) Uani 1 1 d . . . . .
C01O C 1.1545(4) 0.03959(17) 0.45781(14) 0.0620(9) Uani 1 1 d . . . . .
H4 H 1.200593 0.032008 0.424914 0.093 Uiso 1 1 calc GR . . . .
HF H 1.061167 0.013536 0.457544 0.093 Uiso 1 1 calc GR . . . .
HG H 1.220160 0.022226 0.486305 0.093 Uiso 1 1 calc GR . . . .
C01P C 0.4478(4) 0.02924(18) 0.59043(15) 0.0644(9) Uani 1 1 d . . . . .
H5 H 0.357931 0.004471 0.578068 0.097 Uiso 1 1 calc GR . . . .
HH H 0.436509 0.046525 0.625716 0.097 Uiso 1 1 calc GR . . . .
HI H 0.531260 -0.003747 0.590271 0.097 Uiso 1 1 calc GR . . . .
C01Q C 0.3062(4) 0.86674(18) 0.65915(13) 0.0568(8) Uani 1 1 d . . . . .
H6 H 0.261406 0.906590 0.639535 0.085 Uiso 1 1 calc GR . . . .
HJ H 0.366675 0.885272 0.688596 0.085 Uiso 1 1 calc GR . . . .
HK H 0.228637 0.836108 0.671785 0.085 Uiso 1 1 calc GR . . . .
C01R C 0.9875(5) 0.92317(18) 0.32798(16) 0.0723(11) Uani 1 1 d . . . . .
H7 H 0.946854 0.912881 0.292956 0.108 Uiso 1 1 calc GR . . . .
HL H 1.095139 0.921757 0.328432 0.108 Uiso 1 1 calc GR . . . .
HM H 0.955509 0.970631 0.338515 0.108 Uiso 1 1 calc GR . . . .


_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
S001 C00G 1.791(2) . ?
S001 C00P 1.793(2) . ?
S002 C00Q 1.807(2) . ?
S002 C00Z 1.771(2) . ?
S003 O00B 1.430(2) . ?
S003 O00D 1.414(2) . ?
S003 O018 1.422(3) . ?
S003 C01N 1.817(3) . ?
O004 C00F 1.347(3) . ?
O004 C015 1.449(3) . ?
O005 C00O 1.372(3) . ?
O005 C01D 1.435(3) . ?
O006 C00W 1.378(3) . ?
O006 C00X 1.361(2) . ?
O007 C00M 1.360(2) . ?
O007 C016 1.447(3) . ?
O008 C00H 1.351(3) . ?
O008 C01A 1.440(3) . ?
O009 C00U 1.362(3) . ?
O009 C01G 1.468(3) . ?
N00A C00J 1.361(3) . ?
N00A C00V 1.430(3) . ?
N00A C014 1.489(3) . ?
F00C C01N 1.318(3) . ?
C00E C00G 1.385(3) . ?
C00E C00L 1.408(3) . ?
C00E C00T 1.375(3) . ?
C00F C00M 1.451(3) . ?
C00F C00Q 1.412(3) . ?
C00G C00M 1.409(3) . ?
C00H C00O 1.431(3) . ?
C00H C00P 1.411(3) . ?
C00I C00J 1.454(3) . ?
C00I C00W 1.414(3) . ?
C00I C00Y 1.414(3) . ?
C00J C00K 1.420(3) . ?
C00K C00S 1.392(3) . ?
C00K C00X 1.412(3) . ?
C00L C00N 1.394(3) . ?
C00L C00P 1.385(3) . ?
C00N C00S 1.409(3) . ?
C00N C00V 1.397(3) . ?
C00O C00V 1.412(3) . ?
C00Q C00T 1.382(3) . ?
C00R C00S 1.384(3) . ?
C00R C00T 1.399(3) . ?
C00R C00Z 1.392(3) . ?
C00U C00X 1.411(3) . ?
C00U C00Z 1.408(3) . ?
C00W C011 1.388(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.380(3) . ?
F010 C01N 1.322(5) . ?
C011 H011 0.9500 . ?
C011 C019 1.379(3) . ?
C012 H012 0.9500 . ?
C012 C019 1.398(4) . ?
F013 C01N 1.309(4) . ?
C014 H01A 0.9800 . ?
C014 H01B 0.9800 . ?
C014 H01C 0.9800 . ?
C015 H01D 0.9900 . ?
C015 H01E 0.9900 . ?
C015 C017 1.511(3) . ?
C016 H01F 0.9900 . ?
C016 H01G 0.9900 . ?
C016 C01B 1.510(3) . ?
C017 H01H 0.9900 . ?
C017 H01I 0.9900 . ?
C017 C01H 1.524(4) . ?
C019 H019 0.9500 . ?
C01A H01J 0.9900 . ?
C01A H01K 0.9900 . ?
C01A C01F 1.511(3) . ?
C01B H01L 0.9900 . ?
C01B H01M 0.9900 . ?
C01B C01E 1.504(3) . ?
C01C H01N 0.9900 . ?
C01C H01O 0.9900 . ?
C01C C01D 1.507(3) . ?
C01C C01K 1.511(4) . ?
C01D H01P 0.9900 . ?
C01D H01Q 0.9900 . ?
C01E H01R 0.9900 . ?
C01E H01S 0.9900 . ?
C01E C01I 1.518(4) . ?
C01F H01T 0.9900 . ?
C01F H01U 0.9900 . ?
C01F C01J 1.504(4) . ?
C01G H01V 0.9900 . ?
C01G H01W 0.9900 . ?
C01G C01M 1.517(4) . ?
C01H H01X 0.9900 . ?
C01H H01Y 0.9900 . ?
C01H C01R 1.509(4) . ?
C01I H01Z 0.9800 . ?
C01I H 0.9800 . ?
C01I HA 0.9800 . ?
C01J H01 0.9900 . ?
C01J HB 0.9900 . ?
C01J C01O 1.526(4) . ?
C01K H1 0.9900 . ?
C01K HC 0.9900 . ?
C01K C01P 1.516(4) . ?
C01L H2 0.9900 . ?
C01L HD 0.9900 . ?
C01L C01M 1.500(4) . ?
C01L C01Q 1.521(4) . ?
C01M H3 0.9900 . ?
C01M HE 0.9900 . ?
C01O H4 0.9800 . ?
C01O HF 0.9800 . ?
C01O HG 0.9800 . ?
C01P H5 0.9800 . ?
C01P HH 0.9800 . ?
C01P HI 0.9800 . ?
C01Q H6 0.9800 . ?
C01Q HJ 0.9800 . ?
C01Q HK 0.9800 . ?
C01R H7 0.9800 . ?
C01R HL 0.9800 . ?
C01R HM 0.9800 . ?

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
C00G S001 C00P 93.25(10) . . ?
C00Z S002 C00Q 93.02(10) . . ?
O00B S003 C01N 102.98(13) . . ?
O00D S003 O00B 115.82(15) . . ?
O00D S003 O018 113.47(18) . . ?
O00D S003 C01N 103.67(16) . . ?
O018 S003 O00B 115.05(17) . . ?
O018 S003 C01N 103.63(19) . . ?
C00F O004 C015 116.88(17) . . ?
C00O O005 C01D 114.40(17) . . ?
C00X O006 C00W 118.80(17) . . ?
C00M O007 C016 117.22(17) . . ?
C00H O008 C01A 118.47(17) . . ?
C00U O009 C01G 113.35(18) . . ?
C00J N00A C00V 121.92(17) . . ?
C00J N00A C014 119.64(17) . . ?
C00V N00A C014 116.55(17) . . ?
C00G C00E C00L 117.15(19) . . ?
C00T C00E C00G 122.7(2) . . ?
C00T C00E C00L 120.08(19) . . ?
O004 C00F C00M 113.56(18) . . ?
O004 C00F C00Q 126.34(19) . . ?
C00Q C00F C00M 120.10(19) . . ?
C00E C00G S001 106.96(15) . . ?
C00E C00G C00M 115.78(19) . . ?
C00M C00G S001 137.25(16) . . ?
O008 C00H C00O 113.52(18) . . ?
O008 C00H C00P 126.08(19) . . ?
C00P C00H C00O 120.40(19) . . ?
C00W C00I C00J 117.94(19) . . ?
C00Y C00I C00J 125.4(2) . . ?
C00Y C00I C00W 116.58(19) . . ?
N00A C00J C00I 125.11(19) . . ?
N00A C00J C00K 120.07(18) . . ?
C00K C00J C00I 114.80(19) . . ?
C00S C00K C00J 118.61(19) . . ?
C00S C00K C00X 117.10(19) . . ?
C00X C00K C00J 124.08(19) . . ?
C00N C00L C00E 120.9(2) . . ?
C00P C00L C00E 114.08(19) . . ?
C00P C00L C00N 124.9(2) . . ?
O007 C00M C00F 113.25(18) . . ?
O007 C00M C00G 125.19(19) . . ?
C00G C00M C00F 121.53(18) . . ?
C00L C00N C00S 118.40(19) . . ?
C00L C00N C00V 120.32(19) . . ?
C00V C00N C00S 121.17(19) . . ?
O005 C00O C00H 116.66(18) . . ?
O005 C00O C00V 121.29(19) . . ?
C00V C00O C00H 122.02(19) . . ?
C00H C00P S001 135.82(17) . . ?
C00L C00P S001 108.53(16) . . ?
C00L C00P C00H 115.62(19) . . ?
C00F C00Q S002 137.16(16) . . ?
C00T C00Q S002 106.98(15) . . ?
C00T C00Q C00F 115.86(19) . . ?
C00S C00R C00T 121.1(2) . . ?
C00S C00R C00Z 124.2(2) . . ?
C00Z C00R C00T 114.51(19) . . ?
C00K C00S C00N 120.47(19) . . ?
C00R C00S C00K 119.5(2) . . ?
C00R C00S C00N 120.07(19) . . ?
C00E C00T C00Q 124.03(19) . . ?
C00E C00T C00R 119.3(2) . . ?
C00Q C00T C00R 116.64(19) . . ?
O009 C00U C00X 120.29(19) . . ?
O009 C00U C00Z 121.73(19) . . ?
C00Z C00U C00X 117.97(19) . . ?
C00N C00V N00A 116.70(18) . . ?
C00N C00V C00O 116.54(18) . . ?
C00O C00V N00A 126.74(18) . . ?
O006 C00W C00I 124.26(19) . . ?
O006 C00W C011 113.55(19) . . ?
C011 C00W C00I 122.2(2) . . ?
O006 C00X C00K 119.40(19) . . ?
O006 C00X C00U 116.99(18) . . ?
C00U C00X C00K 123.54(19) . . ?
C00I C00Y H00Y 119.4 . . ?
C012 C00Y C00I 121.3(2) . . ?
C012 C00Y H00Y 119.4 . . ?
C00R C00Z S002 108.84(16) . . ?
C00R C00Z C00U 117.66(19) . . ?
C00U C00Z S002 133.44(17) . . ?
C00W C011 H011 120.5 . . ?
C019 C011 C00W 119.0(2) . . ?
C019 C011 H011 120.5 . . ?
C00Y C012 H012 120.0 . . ?
C00Y C012 C019 119.9(2) . . ?
C019 C012 H012 120.0 . . ?
N00A C014 H01A 109.5 . . ?
N00A C014 H01B 109.5 . . ?
N00A C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
O004 C015 H01D 110.0 . . ?
O004 C015 H01E 110.0 . . ?
O004 C015 C017 108.54(19) . . ?
H01D C015 H01E 108.4 . . ?
C017 C015 H01D 110.0 . . ?
C017 C015 H01E 110.0 . . ?
O007 C016 H01F 110.0 . . ?
O007 C016 H01G 110.0 . . ?
O007 C016 C01B 108.34(18) . . ?
H01F C016 H01G 108.4 . . ?
C01B C016 H01F 110.0 . . ?
C01B C016 H01G 110.0 . . ?
C015 C017 H01H 109.6 . . ?
C015 C017 H01I 109.6 . . ?
C015 C017 C01H 110.4(2) . . ?
H01H C017 H01I 108.1 . . ?
C01H C017 H01H 109.6 . . ?
C01H C017 H01I 109.6 . . ?
C011 C019 C012 120.6(2) . . ?
C011 C019 H019 119.7 . . ?
C012 C019 H019 119.7 . . ?
O008 C01A H01J 110.3 . . ?
O008 C01A H01K 110.3 . . ?
O008 C01A C01F 107.24(19) . . ?
H01J C01A H01K 108.5 . . ?
C01F C01A H01J 110.3 . . ?
C01F C01A H01K 110.3 . . ?
C016 C01B H01L 108.6 . . ?
C016 C01B H01M 108.6 . . ?
H01L C01B H01M 107.6 . . ?
C01E C01B C016 114.67(19) . . ?
C01E C01B H01L 108.6 . . ?
C01E C01B H01M 108.6 . . ?
H01N C01C H01O 108.0 . . ?
C01D C01C H01N 109.3 . . ?
C01D C01C H01O 109.3 . . ?
C01D C01C C01K 111.5(2) . . ?
C01K C01C H01N 109.3 . . ?
C01K C01C H01O 109.3 . . ?
O005 C01D C01C 109.0(2) . . ?
O005 C01D H01P 109.9 . . ?
O005 C01D H01Q 109.9 . . ?
C01C C01D H01P 109.9 . . ?
C01C C01D H01Q 109.9 . . ?
H01P C01D H01Q 108.3 . . ?
C01B C01E H01R 109.1 . . ?
C01B C01E H01S 109.1 . . ?
C01B C01E C01I 112.4(2) . . ?
H01R C01E H01S 107.9 . . ?
C01I C01E H01R 109.1 . . ?
C01I C01E H01S 109.1 . . ?
C01A C01F H01T 108.7 . . ?
C01A C01F H01U 108.7 . . ?
H01T C01F H01U 107.6 . . ?
C01J C01F C01A 114.4(2) . . ?
C01J C01F H01T 108.7 . . ?
C01J C01F H01U 108.7 . . ?
O009 C01G H01V 109.9 . . ?
O009 C01G H01W 109.9 . . ?
O009 C01G C01M 109.0(2) . . ?
H01V C01G H01W 108.3 . . ?
C01M C01G H01V 109.9 . . ?
C01M C01G H01W 109.9 . . ?
C017 C01H H01X 109.2 . . ?
C017 C01H H01Y 109.2 . . ?
H01X C01H H01Y 107.9 . . ?
C01R C01H C017 111.9(3) . . ?
C01R C01H H01X 109.2 . . ?
C01R C01H H01Y 109.2 . . ?
C01E C01I H01Z 109.5 . . ?
C01E C01I H 109.5 . . ?
C01E C01I HA 109.5 . . ?
H01Z C01I H 109.5 . . ?
H01Z C01I HA 109.5 . . ?
H C01I HA 109.5 . . ?
C01F C01J H01 109.3 . . ?
C01F C01J HB 109.3 . . ?
C01F C01J C01O 111.7(3) . . ?
H01 C01J HB 108.0 . . ?
C01O C01J H01 109.3 . . ?
C01O C01J HB 109.3 . . ?
C01C C01K H1 108.8 . . ?
C01C C01K HC 108.8 . . ?
C01C C01K C01P 113.8(3) . . ?
H1 C01K HC 107.7 . . ?
C01P C01K H1 108.8 . . ?
C01P C01K HC 108.8 . . ?
H2 C01L HD 108.0 . . ?
C01M C01L H2 109.4 . . ?
C01M C01L HD 109.4 . . ?
C01M C01L C01Q 111.3(3) . . ?
C01Q C01L H2 109.4 . . ?
C01Q C01L HD 109.4 . . ?
C01G C01M H3 108.9 . . ?
C01G C01M HE 108.9 . . ?
C01L C01M C01G 113.3(3) . . ?
C01L C01M H3 108.9 . . ?
C01L C01M HE 108.9 . . ?
H3 C01M HE 107.7 . . ?
F00C C01N S003 112.6(2) . . ?
F00C C01N F010 106.8(3) . . ?
F010 C01N S003 111.0(3) . . ?
F013 C01N S003 111.7(3) . . ?
F013 C01N F00C 109.1(3) . . ?
F013 C01N F010 105.3(3) . . ?
C01J C01O H4 109.5 . . ?
C01J C01O HF 109.5 . . ?
C01J C01O HG 109.5 . . ?
H4 C01O HF 109.5 . . ?
H4 C01O HG 109.5 . . ?
HF C01O HG 109.5 . . ?
C01K C01P H5 109.5 . . ?
C01K C01P HH 109.5 . . ?
C01K C01P HI 109.5 . . ?
H5 C01P HH 109.5 . . ?
H5 C01P HI 109.5 . . ?
HH C01P HI 109.5 . . ?
C01L C01Q H6 109.5 . . ?
C01L C01Q HJ 109.5 . . ?
C01L C01Q HK 109.5 . . ?
H6 C01Q HJ 109.5 . . ?
H6 C01Q HK 109.5 . . ?
HJ C01Q HK 109.5 . . ?
C01H C01R H7 109.5 . . ?
C01H C01R HL 109.5 . . ?
C01H C01R HM 109.5 . . ?
H7 C01R HL 109.5 . . ?
H7 C01R HM 109.5 . . ?
HL C01R HM 109.5 . . ?

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
S001 C00G C00M O007 -1.1(4) . . . . ?
S001 C00G C00M C00F -179.15(17) . . . . ?
S002 C00Q C00T C00E -179.54(17) . . . . ?
S002 C00Q C00T C00R -0.8(2) . . . . ?
O004 C00F C00M O007 2.7(3) . . . . ?
O004 C00F C00M C00G -179.05(19) . . . . ?
O004 C00F C00Q S002 -1.2(4) . . . . ?
O004 C00F C00Q C00T 179.25(19) . . . . ?
O004 C015 C017 C01H -173.9(2) . . . . ?
O005 C00O C00V N00A 2.7(3) . . . . ?
O005 C00O C00V C00N -178.67(18) . . . . ?
O006 C00W C011 C019 177.4(2) . . . . ?
O007 C016 C01B C01E -61.3(3) . . . . ?
O008 C00H C00O O005 1.6(3) . . . . ?
O008 C00H C00O C00V 179.62(19) . . . . ?
O008 C00H C00P S001 -4.1(4) . . . . ?
O008 C00H C00P C00L 178.2(2) . . . . ?
O008 C01A C01F C01J -65.7(3) . . . . ?
O009 C00U C00X O006 -2.8(3) . . . . ?
O009 C00U C00X C00K -179.7(2) . . . . ?
O009 C00U C00Z S002 3.5(3) . . . . ?
O009 C00U C00Z C00R -179.80(19) . . . . ?
O009 C01G C01M C01L -60.9(3) . . . . ?
N00A C00J C00K C00S 5.2(3) . . . . ?
N00A C00J C00K C00X -169.54(19) . . . . ?
O00B S003 C01N F00C -177.4(3) . . . . ?
O00B S003 C01N F010 -57.8(3) . . . . ?
O00B S003 C01N F013 59.5(3) . . . . ?
O00D S003 C01N F00C -56.3(3) . . . . ?
O00D S003 C01N F010 63.3(3) . . . . ?
O00D S003 C01N F013 -179.5(3) . . . . ?
C00E C00G C00M O007 177.64(19) . . . . ?
C00E C00G C00M C00F -0.4(3) . . . . ?
C00E C00L C00N C00S 2.5(3) . . . . ?
C00E C00L C00N C00V -173.85(19) . . . . ?
C00E C00L C00P S001 -0.6(2) . . . . ?
C00E C00L C00P C00H 177.79(19) . . . . ?
C00F O004 C015 C017 -177.25(18) . . . . ?
C00F C00Q C00T C00E 0.1(3) . . . . ?
C00F C00Q C00T C00R 178.80(18) . . . . ?
C00G S001 C00P C00H -176.5(2) . . . . ?
C00G S001 C00P C00L 1.33(16) . . . . ?
C00G C00E C00L C00N 175.84(19) . . . . ?
C00G C00E C00L C00P -0.9(3) . . . . ?
C00G C00E C00T C00Q 0.5(3) . . . . ?
C00G C00E C00T C00R -178.2(2) . . . . ?
C00H O008 C01A C01F -174.8(2) . . . . ?
C00H C00O C00V N00A -175.28(19) . . . . ?
C00H C00O C00V C00N 3.4(3) . . . . ?
C00I C00J C00K C00S -176.69(18) . . . . ?
C00I C00J C00K C00X 8.6(3) . . . . ?
C00I C00W C011 C019 -2.6(3) . . . . ?
C00I C00Y C012 C019 0.4(3) . . . . ?
C00J N00A C00V C00N 10.3(3) . . . . ?
C00J N00A C00V C00O -171.0(2) . . . . ?
C00J C00I C00W O006 3.5(3) . . . . ?
C00J C00I C00W C011 -176.45(19) . . . . ?
C00J C00I C00Y C012 177.9(2) . . . . ?
C00J C00K C00S C00N 2.9(3) . . . . ?
C00J C00K C00S C00R -176.54(19) . . . . ?
C00J C00K C00X O006 -2.2(3) . . . . ?
C00J C00K C00X C00U 174.6(2) . . . . ?
C00L C00E C00G S001 1.8(2) . . . . ?
C00L C00E C00G C00M -177.28(18) . . . . ?
C00L C00E C00T C00Q 177.4(2) . . . . ?
C00L C00E C00T C00R -1.3(3) . . . . ?
C00L C00N C00S C00K 179.37(19) . . . . ?
C00L C00N C00S C00R -1.2(3) . . . . ?
C00L C00N C00V N00A 174.16(18) . . . . ?
C00L C00N C00V C00O -4.7(3) . . . . ?
C00M O007 C016 C01B 172.82(18) . . . . ?
C00M C00F C00Q S002 178.70(17) . . . . ?
C00M C00F C00Q C00T -0.8(3) . . . . ?
C00N C00L C00P S001 -177.11(17) . . . . ?
C00N C00L C00P C00H 1.2(3) . . . . ?
C00O O005 C01D C01C -173.19(19) . . . . ?
C00O C00H C00P S001 175.24(18) . . . . ?
C00O C00H C00P C00L -2.5(3) . . . . ?
C00P S001 C00G C00E -1.74(16) . . . . ?
C00P S001 C00G C00M 177.1(2) . . . . ?
C00P C00H C00O O005 -177.80(18) . . . . ?
C00P C00H C00O C00V 0.2(3) . . . . ?
C00P C00L C00N C00S 178.8(2) . . . . ?
C00P C00L C00N C00V 2.5(3) . . . . ?
C00Q S002 C00Z C00R -0.75(16) . . . . ?
C00Q S002 C00Z C00U 176.2(2) . . . . ?
C00Q C00F C00M O007 -177.28(18) . . . . ?
C00Q C00F C00M C00G 1.0(3) . . . . ?
C00S C00K C00X O006 -177.04(18) . . . . ?
C00S C00K C00X C00U -0.2(3) . . . . ?
C00S C00N C00V N00A -2.0(3) . . . . ?
C00S C00N C00V C00O 179.14(19) . . . . ?
C00S C00R C00T C00E 2.6(3) . . . . ?
C00S C00R C00T C00Q -176.2(2) . . . . ?
C00S C00R C00Z S002 176.79(18) . . . . ?
C00S C00R C00Z C00U -0.7(3) . . . . ?
C00T C00E C00G S001 178.81(17) . . . . ?
C00T C00E C00G C00M -0.3(3) . . . . ?
C00T C00E C00L C00N -1.2(3) . . . . ?
C00T C00E C00L C00P -177.95(19) . . . . ?
C00T C00R C00S C00K 178.13(19) . . . . ?
C00T C00R C00S C00N -1.3(3) . . . . ?
C00T C00R C00Z S002 0.4(2) . . . . ?
C00T C00R C00Z C00U -177.08(19) . . . . ?
C00U O009 C01G C01M -144.3(2) . . . . ?
C00V N00A C00J C00I 170.03(19) . . . . ?
C00V N00A C00J C00K -12.0(3) . . . . ?
C00V C00N C00S C00K -4.4(3) . . . . ?
C00V C00N C00S C00R 175.1(2) . . . . ?
C00W O006 C00X C00K -3.9(3) . . . . ?
C00W O006 C00X C00U 179.07(18) . . . . ?
C00W C00I C00J N00A 169.18(19) . . . . ?
C00W C00I C00J C00K -8.9(3) . . . . ?
C00W C00I C00Y C012 -5.3(3) . . . . ?
C00W C011 C019 C012 -2.6(3) . . . . ?
C00X O006 C00W C00I 3.2(3) . . . . ?
C00X O006 C00W C011 -176.82(18) . . . . ?
C00X C00K C00S C00N 177.99(19) . . . . ?
C00X C00K C00S C00R -1.5(3) . . . . ?
C00X C00U C00Z S002 -177.71(17) . . . . ?
C00X C00U C00Z C00R -1.0(3) . . . . ?
C00Y C00I C00J N00A -14.0(3) . . . . ?
C00Y C00I C00J C00K 167.9(2) . . . . ?
C00Y C00I C00W O006 -173.55(19) . . . . ?
C00Y C00I C00W C011 6.5(3) . . . . ?
C00Y C012 C019 C011 3.7(3) . . . . ?
C00Z S002 C00Q C00F -178.6(2) . . . . ?
C00Z S002 C00Q C00T 0.90(16) . . . . ?
C00Z C00R C00S C00K 2.0(3) . . . . ?
C00Z C00R C00S C00N -177.5(2) . . . . ?
C00Z C00R C00T C00E 179.06(19) . . . . ?
C00Z C00R C00T C00Q 0.3(3) . . . . ?
C00Z C00U C00X O006 178.34(18) . . . . ?
C00Z C00U C00X C00K 1.4(3) . . . . ?
C014 N00A C00J C00I -26.2(3) . . . . ?
C014 N00A C00J C00K 151.78(19) . . . . ?
C014 N00A C00V C00N -153.95(19) . . . . ?
C014 N00A C00V C00O 24.7(3) . . . . ?
C015 O004 C00F C00M 179.55(17) . . . . ?
C015 O004 C00F C00Q -0.5(3) . . . . ?
C015 C017 C01H C01R -178.5(2) . . . . ?
C016 O007 C00M C00F -163.32(18) . . . . ?
C016 O007 C00M C00G 18.5(3) . . . . ?
C016 C01B C01E C01I -178.4(2) . . . . ?
O018 S003 C01N F00C 62.4(3) . . . . ?
O018 S003 C01N F010 -177.9(3) . . . . ?
O018 S003 C01N F013 -60.7(3) . . . . ?
C01A O008 C00H C00O 171.53(19) . . . . ?
C01A O008 C00H C00P -9.1(3) . . . . ?
C01A C01F C01J C01O -179.6(3) . . . . ?
C01D O005 C00O C00H -90.0(2) . . . . ?
C01D O005 C00O C00V 91.9(2) . . . . ?
C01D C01C C01K C01P -177.3(3) . . . . ?
C01G O009 C00U C00X 75.8(3) . . . . ?
C01G O009 C00U C00Z -105.4(2) . . . . ?
C01K C01C C01D O005 176.2(2) . . . . ?
C01Q C01L C01M C01G -172.8(3) . . . . ?

_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 1.571
_oxdiff_exptl_absorpt_empirical_full_min 0.642
