# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_811_lxy_0m
_database_code_depnum_ccdc_archive 'CCDC 2151211'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-02-10 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_audit_creation_date             2021-12-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C232 H122 F16 N20 O48 S5 Y12'
_chemical_formula_sum            'C232 H122 F16 N20 O48 S5 Y12'
_chemical_formula_weight         5488.71
_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'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   40.568(2)
_cell_length_b                   41.959(2)
_cell_length_c                   19.6114(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     33382(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9033
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      66.703
_cell_measurement_theta_min      2.715
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.746
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1580 before and 0.1048 after correction.
The Ratio of minimum to maximum transmission is 0.7351.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5460
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            70779
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.426
_diffrn_reflns_theta_max         67.426
_diffrn_reflns_theta_min         2.715
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10612
_reflns_number_total             15675
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         15675
_refine_ls_number_restraints     595
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      0.997
_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)+(0.1105P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H) groups
2. Restrained distances
 C20-C19
 1.39 with sigma of 0.02
 N1-H1
 0.96 with sigma of 0.02
 C20-C19 \\sim C21-C20 \\sim C21-C22 \\sim C21_$1-C22 \\sim C21_$1-C20_$1 \\sim
C20_$1-C19
 with sigma of 0.02
 S1-N2 \\sim S1-N7
 with sigma of 0.02
 N2-C17 \\sim N7-C16
 with sigma of 0.02
 C11-C13 \\sim C11-C17
 with sigma of 0.02
3. Restrained planarity
 S1, N2, N7, C11, C12, C13, C14, C15, C16, C17
 with sigma of 0.1
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
6. Others
 Fixed Sof: S1(0.25) S2(0.125) S3(0.125) S3A(0.125) O6(0.5) O6A(0.5) N2(0.25)
 N4(0.25) N6(0.25) N6A(0.25) N7(0.25) C12(0.25) C17(0.25) C16(0.25) C15(0.25)
 C14(0.25) H14(0.25) C13(0.25) H13(0.25) C27(0.25) C28(0.5) C41(0.5) C41A(0.5)
 C42(0.25) H42(0.25)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C14(H14), C13(H13), C20(H20),
 C21(H21), C25(H25), C31(H31), C32(H32), C34(H34), C35(H35), C38(H38), C42(H42)
7.b Fitted hexagon refined as free rotating group:
 C12(C17,C16,C15,C14,C13)
;
_atom_sites_solution_hydrogens   mixed
_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
Y1 Y 0.21104(2) 0.30261(2) 0.500000 0.03888(12) Uani 1 2 d S TU P C .
Y2 Y 0.28896(2) 0.27696(2) 0.59838(2) 0.04227(11) Uani 1 1 d . U . . .
S1 S 0.06746(15) 0.37142(18) 0.0082(8) 0.126(2) Uani 0.25 1 d D U P A -1
S2 S 0.5720(3) 0.500000 0.6235(11) 0.177(4) Uani 0.25 2 d S TU P . .
S3 S 0.3203(4) 0.5658(3) 1.000000 0.149(3) Uani 0.25 2 d S TU P . .
S3A S 0.1961(4) 0.5647(2) 1.000000 0.129(3) Uani 0.25 2 d S TU P B 1
F1 F 0.19639(6) 0.25000(6) 0.500000 0.0450(6) Uani 1 2 d S TU P . .
F2 F 0.23230(5) 0.27421(4) 0.59301(10) 0.0447(5) Uani 1 1 d . U . . .
F3 F 0.26718(6) 0.29791(6) 0.500000 0.0424(6) Uani 1 2 d S TU P C .
O1 O 0.16800(6) 0.25550(6) 0.36757(15) 0.0597(7) Uani 1 1 d . U . . .
O2 O 0.16713(6) 0.30177(6) 0.42489(15) 0.0534(6) Uani 1 1 d . U . . .
O3 O 0.22734(7) 0.34200(5) 0.57509(15) 0.0545(6) Uani 1 1 d . U . . .
O4 O 0.27217(7) 0.32729(6) 0.63068(15) 0.0579(7) Uani 1 1 d . U . . .
O5 O 0.33297(6) 0.30682(6) 0.55806(18) 0.0645(8) Uani 1 1 d . U . . .
O6 O 0.2718(4) 0.2652(4) 0.7089(7) 0.079(3) Uani 0.5 1 d . U P C 2
O6A O 0.2821(4) 0.2738(3) 0.7143(6) 0.078(3) Uani 0.5 1 d . U P C 1
N1 N 0.000000 0.2998(2) 0.3612(3) 0.098(2) Uani 1 2 d DS TU P . .
H1 H -0.0216(8) 0.3016(17) 0.379(3) 0.148 Uiso 1 1 d D U . . .
N2 N 0.0460(4) 0.3541(4) 0.0689(10) 0.116(3) Uani 0.25 1 d D U P A -1
N3 N 0.500000 0.32902(17) 0.500000 0.124(3) Uani 1 4 d S TU P . .
N4 N 0.5477(5) 0.4726(4) 0.6068(19) 0.162(4) Uani 0.25 1 d . U P . .
N5 N 0.2584(2) 0.500000 0.6355(3) 0.094(2) Uani 1 2 d S TU P . .
H5 H 0.2675(17) 0.5176(16) 0.605(3) 0.141 Uiso 1 1 d . U . . .
N6 N 0.2997(8) 0.5454(5) 0.9342(12) 0.136(3) Uani 0.25 1 d . U P . .
N6A N 0.2096(7) 0.5466(4) 0.9346(10) 0.122(3) Uani 0.25 1 d . U P B 1
N7 N 0.0481(4) 0.3571(4) -0.0588(9) 0.115(3) Uani 0.25 1 d D U P A -1
C1 C 0.15552(9) 0.28178(10) 0.3825(2) 0.0560(8) Uani 1 1 d . U . . .
C2 C 0.12332(9) 0.29013(10) 0.3492(2) 0.0577(8) Uani 1 1 d . U . . .
C3 C 0.11188(12) 0.27126(12) 0.2965(3) 0.0784(11) Uani 1 1 d . U . . .
H3 H 0.124730 0.254163 0.280607 0.094 Uiso 1 1 calc R U . . .
C4 C 0.08163(12) 0.27747(13) 0.2671(3) 0.0830(12) Uani 1 1 d . U . . .
H4 H 0.073878 0.264391 0.231693 0.100 Uiso 1 1 calc R U . . .
C5 C 0.06276(10) 0.30260(12) 0.2893(2) 0.0690(10) Uani 1 1 d . U . . .
C6 C 0.07449(11) 0.32157(13) 0.3408(3) 0.0776(11) Uani 1 1 d . U . . .
H6 H 0.061858 0.338828 0.356651 0.093 Uiso 1 1 calc R U . . .
C7 C 0.10453(11) 0.31532(12) 0.3690(3) 0.0702(10) Uani 1 1 d . U . . .
H7 H 0.112523 0.328890 0.403387 0.084 Uiso 1 1 calc R U . . .
C8 C 0.000000 0.30564(19) 0.2918(3) 0.0748(15) Uani 1 2 d S TU P . .
C9 C 0.02981(9) 0.30876(12) 0.2555(2) 0.0678(10) Uani 1 1 d . U . . .
C10 C 0.02960(10) 0.31437(13) 0.1853(2) 0.0734(11) Uani 1 1 d . U . . .
H10 H 0.049721 0.316857 0.162154 0.088 Uiso 1 1 calc R U . . .
C11 C 0.000000 0.3164(2) 0.1487(3) 0.0779(15) Uani 1 2 d DS TU P . .
C12 C -0.0004(4) 0.3184(5) 0.0684(16) 0.086(2) Uani 0.25 1 d G U P A -1
C17 C 0.0237(3) 0.3358(3) 0.0347(18) 0.100(2) Uani 0.25 1 d DG U P A -1
C16 C 0.0243(3) 0.3367(4) -0.0361(18) 0.101(2) Uani 0.25 1 d DG U P A -1
C15 C 0.0007(5) 0.3202(6) -0.0733(16) 0.089(3) Uani 0.25 1 d G U P A -1
C14 C -0.0235(3) 0.3027(4) -0.0397(15) 0.091(3) Uani 0.25 1 d G U P A -1
H14 H -0.039484 0.291541 -0.064805 0.110 Uiso 0.25 1 calc R U P A -1
C13 C -0.0241(3) 0.3018(3) 0.0312(15) 0.091(3) Uani 0.25 1 d DG U P A -1
H13 H -0.040404 0.290040 0.053944 0.109 Uiso 0.25 1 calc R U P A -1
C18 C 0.34511(13) 0.31323(12) 0.500000 0.0630(12) Uani 1 2 d S TU P . .
C19 C 0.37710(15) 0.33139(15) 0.500000 0.0779(15) Uani 1 2 d DS TU P . .
C20 C 0.39220(13) 0.33852(16) 0.5595(4) 0.1196(17) Uani 1 1 d D U . . .
H20 H 0.382579 0.331792 0.600658 0.143 Uiso 1 1 calc R U . . .
C21 C 0.42181(14) 0.35569(17) 0.5614(4) 0.1349(18) Uani 1 1 d D U . . .
H21 H 0.430519 0.362633 0.603308 0.162 Uiso 1 1 calc R U . . .
C22 C 0.43840(16) 0.36243(17) 0.500000 0.1110(18) Uani 1 2 d DS TU P . .
C23 C 0.500000 0.3635(2) 0.500000 0.114(2) Uani 1 4 d S TU P . .
C24 C 0.46970(14) 0.38045(15) 0.500000 0.1153(18) Uani 1 2 d S TU P . .
C25 C 0.47082(14) 0.41251(15) 0.500000 0.124(2) Uani 1 2 d S TU P . .
H25 H 0.450649 0.423538 0.500000 0.149 Uiso 1 2 calc R U P . .
C26 C 0.500000 0.4308(2) 0.500000 0.129(3) Uani 1 4 d S TU P . .
C27 C 0.500000 0.4655(2) 0.4790(16) 0.134(3) Uani 0.5 2 d S TU P . .
C28 C 0.5235(2) 0.4827(2) 0.5363(9) 0.146(3) Uani 0.5 1 d . U P . .
C29 C 0.25010(11) 0.34712(8) 0.6150(2) 0.0549(8) Uani 1 1 d . U . . .
C30 C 0.25267(12) 0.37959(8) 0.6473(2) 0.0613(9) Uani 1 1 d . U . . .
C31 C 0.22950(14) 0.40267(9) 0.6303(3) 0.0752(11) Uani 1 1 d . U . . .
H31 H 0.212604 0.398138 0.598972 0.090 Uiso 1 1 calc R U . . .
C32 C 0.23177(15) 0.43257(10) 0.6605(3) 0.0816(12) Uani 1 1 d . U . . .
H32 H 0.216549 0.448437 0.648120 0.098 Uiso 1 1 calc R U . . .
C33 C 0.25545(15) 0.43950(9) 0.7074(3) 0.0792(11) Uani 1 1 d . U . . .
C34 C 0.27825(15) 0.41661(10) 0.7237(3) 0.0851(12) Uani 1 1 d . U . . .
H34 H 0.294969 0.421095 0.755441 0.102 Uiso 1 1 calc R U . . .
C35 C 0.27657(14) 0.38650(9) 0.6929(3) 0.0765(11) Uani 1 1 d . U . . .
H35 H 0.292302 0.370913 0.704139 0.092 Uiso 1 1 calc R U . . .
C36 C 0.2572(2) 0.500000 0.7056(3) 0.0825(16) Uani 1 2 d S TU P . .
C37 C 0.25651(17) 0.47130(9) 0.7429(3) 0.0855(12) Uani 1 1 d . U . . .
C38 C 0.25651(18) 0.47189(9) 0.8135(3) 0.0973(14) Uani 1 1 d . U . . .
H38 H 0.256366 0.452377 0.837043 0.117 Uiso 1 1 calc R U . . .
C39 C 0.2567(3) 0.500000 0.8514(4) 0.1047(17) Uani 1 2 d S TU P . .
C40 C 0.2580(3) 0.500000 0.9252(4) 0.1106(18) Uani 1 2 d S TU P B .
C41 C 0.2717(5) 0.5212(3) 0.9630(6) 0.119(2) Uani 0.5 1 d . U P B .
C41A C 0.2391(5) 0.5239(2) 0.9649(6) 0.117(2) Uani 0.5 1 d . U P . .
C42 C 0.250000 0.250000 0.7370(8) 0.081(3) Uani 0.5 2 d S TU P C 2
H42 H 0.250001 0.249999 0.784886 0.097 Uiso 0.5 2 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 Y2 3.8564(5) 10_556 ?
Y1 Y2 3.8561(5) 6 ?
Y1 Y2 3.8563(5) . ?
Y1 Y2 3.8561(5) 13_556 ?
Y1 F1 2.286(2) . ?
Y1 F2 2.3432(19) 10_556 ?
Y1 F2 2.3432(19) . ?
Y1 F3 2.286(2) . ?
Y1 O2 2.312(3) 10_556 ?
Y1 O2 2.312(3) . ?
Y1 O3 2.310(3) . ?
Y1 O3 2.310(3) 10_556 ?
Y2 Y2 3.8589(7) 10_556 ?
Y2 F1 2.3142(14) 13_556 ?
Y2 F2 2.3037(19) . ?
Y2 F2 2.3163(18) 6 ?
Y2 F3 2.2970(14) . ?
Y2 O1 2.313(2) 13_556 ?
Y2 O4 2.307(2) . ?
Y2 O5 2.320(3) . ?
Y2 O6 2.328(15) . ?
Y2 O6A 2.293(13) . ?
S1 N2 1.646(14) . ?
S1 N7 1.644(14) . ?
S2 N4 1.55(2) . ?
S2 N4 1.55(2) 11_565 ?
S3 N6 1.76(3) 10_557 ?
S3 N6 1.76(3) . ?
S3A N6A 1.59(2) . ?
S3A N6A 1.59(2) 10_557 ?
O1 C1 1.248(5) . ?
O2 C1 1.272(5) . ?
O3 C29 1.230(5) . ?
O4 C29 1.260(5) . ?
O5 C18 1.269(4) . ?
O6 C42 1.223(16) . ?
N1 H1 0.951(19) . ?
N1 C8 1.381(8) . ?
N2 C17 1.360(16) . ?
N3 C23 1.447(11) . ?
N4 C28 1.75(3) . ?
N5 H5 1.02(7) . ?
N5 C36 1.377(9) . ?
N6 C41 1.62(3) . ?
N6A C41A 1.64(3) . ?
N7 C16 1.365(15) . ?
C1 C2 1.502(5) . ?
C2 C3 1.382(6) . ?
C2 C7 1.360(6) . ?
C3 H3 0.9400 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9400 . ?
C4 C5 1.373(7) . ?
C5 C6 1.371(7) . ?
C5 C9 1.515(6) . ?
C6 H6 0.9400 . ?
C6 C7 1.364(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.410(5) . ?
C8 C9 1.410(5) 12 ?
C9 C10 1.396(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.402(5) . ?
C11 C12 1.58(3) . ?
C12 C17 1.3900 . ?
C12 C13 1.3900 . ?
C17 C16 1.3900 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 H14 0.9400 . ?
C14 C13 1.3900 . ?
C13 H13 0.9400 . ?
C18 C19 1.505(7) . ?
C19 C20 1.351(6) . ?
C19 C20 1.351(6) 10_556 ?
C20 H20 0.9400 . ?
C20 C21 1.401(6) . ?
C21 H21 0.9400 . ?
C21 C22 1.409(7) . ?
C22 C24 1.478(8) . ?
C23 C24 1.420(7) . ?
C23 C24 1.420(7) 3_656 ?
C24 C25 1.346(9) . ?
C25 H25 0.9400 . ?
C25 C26 1.411(7) . ?
C26 C27 1.515(15) . ?
C26 C27 1.515(15) 10_556 ?
C27 C27 0.82(6) 10_556 ?
C27 C28 1.64(3) . ?
C27 C28 1.233(13) 10_556 ?
C27 C28 1.64(3) 12_655 ?
C27 C28 1.233(13) 3_656 ?
C28 C28 2.03(3) 4_566 ?
C28 C28 1.452(17) 11_565 ?
C28 C28 1.910(18) 12_655 ?
C28 C28 1.42(4) 10_556 ?
C29 C30 1.506(5) . ?
C30 C31 1.390(6) . ?
C30 C35 1.351(6) . ?
C31 H31 0.9400 . ?
C31 C32 1.390(6) . ?
C32 H32 0.9400 . ?
C32 C33 1.362(7) . ?
C33 C34 1.371(7) . ?
C33 C37 1.506(6) . ?
C34 H34 0.9400 . ?
C34 C35 1.402(6) . ?
C35 H35 0.9400 . ?
C36 C37 1.409(5) . ?
C36 C37 1.409(5) 11_565 ?
C37 C38 1.384(7) . ?
C38 H38 0.9400 . ?
C38 C39 1.394(6) . ?
C39 C40 1.449(10) . ?
C40 C41 1.285(15) . ?
C40 C41 1.285(15) 11_565 ?
C40 C41A 1.482(16) 11_565 ?
C40 C41A 1.482(16) . ?
C41 C41 1.78(2) 11_565 ?
C41 C41 1.45(2) 10_557 ?
C41 C41A 1.33(2) . ?
C41 C41A 1.939(19) 10_557 ?
C41A C41A 1.38(2) 10_557 ?
C41A C41A 2.00(2) 11_565 ?
C42 H42 0.9400 . ?

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
Y2 Y1 Y2 90.505(11) 6 10_556 ?
Y2 Y1 Y2 60.536(10) 13_556 10_556 ?
Y2 Y1 Y2 60.048(12) 13_556 6 ?
Y2 Y1 Y2 60.534(10) 6 . ?
Y2 Y1 Y2 90.504(11) 13_556 . ?
Y2 Y1 Y2 60.044(12) . 10_556 ?
F1 Y1 Y2 33.27(3) . 13_556 ?
F1 Y1 Y2 86.77(6) . . ?
F1 Y1 Y2 86.77(6) . 10_556 ?
F1 Y1 Y2 33.27(3) . 6 ?
F1 Y1 F2 66.72(6) . 10_556 ?
F1 Y1 F2 66.72(6) . . ?
F1 Y1 O2 77.59(8) . 10_556 ?
F1 Y1 O2 77.59(8) . . ?
F1 Y1 O3 139.92(7) . 10_556 ?
F1 Y1 O3 139.92(7) . . ?
F2 Y1 Y2 87.10(5) . 13_556 ?
F2 Y1 Y2 86.90(5) . 10_556 ?
F2 Y1 Y2 33.93(4) . 6 ?
F2 Y1 Y2 86.90(5) 10_556 . ?
F2 Y1 Y2 87.09(5) 10_556 6 ?
F2 Y1 Y2 33.59(5) . . ?
F2 Y1 Y2 33.59(5) 10_556 10_556 ?
F2 Y1 Y2 33.93(4) 10_556 13_556 ?
F2 Y1 F2 102.24(9) . 10_556 ?
F3 Y1 Y2 32.79(2) . . ?
F3 Y1 Y2 32.79(2) . 10_556 ?
F3 Y1 Y2 85.73(5) . 6 ?
F3 Y1 Y2 85.73(5) . 13_556 ?
F3 Y1 F1 100.13(9) . . ?
F3 Y1 F2 65.77(6) . 10_556 ?
F3 Y1 F2 65.77(6) . . ?
F3 Y1 O2 140.03(7) . . ?
F3 Y1 O2 140.03(7) . 10_556 ?
F3 Y1 O3 77.09(8) . 10_556 ?
F3 Y1 O3 77.09(8) . . ?
O2 Y1 Y2 107.80(6) 10_556 13_556 ?
O2 Y1 Y2 70.62(6) 10_556 6 ?
O2 Y1 Y2 107.98(7) . 10_556 ?
O2 Y1 Y2 161.11(7) . . ?
O2 Y1 Y2 161.12(7) 10_556 10_556 ?
O2 Y1 Y2 107.80(6) . 6 ?
O2 Y1 Y2 70.61(6) . 13_556 ?
O2 Y1 Y2 107.98(7) 10_556 . ?
O2 Y1 F2 77.29(8) . 10_556 ?
O2 Y1 F2 77.29(8) 10_556 . ?
O2 Y1 F2 140.53(8) 10_556 10_556 ?
O2 Y1 F2 140.53(8) . . ?
O2 Y1 O2 79.16(14) . 10_556 ?
O3 Y1 Y2 106.50(7) . 10_556 ?
O3 Y1 Y2 107.49(7) . 6 ?
O3 Y1 Y2 159.78(7) . 13_556 ?
O3 Y1 Y2 106.50(7) 10_556 . ?
O3 Y1 Y2 159.78(7) 10_556 6 ?
O3 Y1 Y2 69.27(7) 10_556 10_556 ?
O3 Y1 Y2 107.49(7) 10_556 13_556 ?
O3 Y1 Y2 69.28(7) . . ?
O3 Y1 F2 76.24(8) 10_556 10_556 ?
O3 Y1 F2 139.00(8) . 10_556 ?
O3 Y1 F2 76.24(8) . . ?
O3 Y1 F2 138.99(8) 10_556 . ?
O3 Y1 O2 79.93(9) 10_556 . ?
O3 Y1 O2 129.60(9) . . ?
O3 Y1 O2 79.93(9) . 10_556 ?
O3 Y1 O2 129.60(9) 10_556 10_556 ?
O3 Y1 O3 79.20(14) 10_556 . ?
Y1 Y2 Y1 89.500(11) 13_556 . ?
Y1 Y2 Y2 59.978(6) 13_556 10_556 ?
Y1 Y2 Y2 59.979(6) . 10_556 ?
F1 Y2 Y1 85.97(6) 13_556 . ?
F1 Y2 Y1 32.82(6) 13_556 13_556 ?
F1 Y2 Y2 33.52(5) 13_556 10_556 ?
F1 Y2 F2 66.71(8) 13_556 6 ?
F1 Y2 O5 77.41(10) 13_556 . ?
F1 Y2 O6 138.5(4) 13_556 . ?
F2 Y2 Y1 86.03(5) 6 . ?
F2 Y2 Y1 86.21(5) . 13_556 ?
F2 Y2 Y1 34.24(5) . . ?
F2 Y2 Y1 34.38(5) 6 13_556 ?
F2 Y2 Y2 87.40(5) 6 10_556 ?
F2 Y2 Y2 87.38(5) . 10_556 ?
F2 Y2 F1 101.17(8) . 13_556 ?
F2 Y2 F2 65.17(7) . 6 ?
F2 Y2 O1 137.47(8) . 13_556 ?
F2 Y2 O4 76.35(8) . . ?
F2 Y2 O5 141.20(9) . . ?
F2 Y2 O5 140.49(9) 6 . ?
F2 Y2 O6 74.6(4) . . ?
F2 Y2 O6 74.6(3) 6 . ?
F3 Y2 Y1 32.61(6) . . ?
F3 Y2 Y1 84.90(5) . 13_556 ?
F3 Y2 Y2 32.86(5) . 10_556 ?
F3 Y2 F1 65.52(7) . 13_556 ?
F3 Y2 F2 66.23(8) . . ?
F3 Y2 F2 99.98(8) . 6 ?
F3 Y2 O1 139.31(9) . 13_556 ?
F3 Y2 O4 76.51(9) . . ?
F3 Y2 O5 78.65(10) . . ?
F3 Y2 O6 138.4(4) . . ?
O1 Y2 Y1 158.05(7) 13_556 . ?
O1 Y2 Y1 68.56(7) 13_556 13_556 ?
O1 Y2 Y2 106.77(8) 13_556 10_556 ?
O1 Y2 F1 76.05(9) 13_556 13_556 ?
O1 Y2 F2 75.42(8) 13_556 6 ?
O1 Y2 O5 80.52(10) 13_556 . ?
O1 Y2 O6 80.3(5) 13_556 . ?
O4 Y2 Y1 68.91(7) . . ?
O4 Y2 Y1 158.40(7) . 13_556 ?
O4 Y2 Y2 105.93(7) . 10_556 ?
O4 Y2 F1 138.76(9) . 13_556 ?
O4 Y2 F2 138.68(9) . 6 ?
O4 Y2 O1 133.04(10) . 13_556 ?
O4 Y2 O5 80.01(10) . . ?
O4 Y2 O6 81.4(4) . . ?
O5 Y2 Y1 108.04(8) . . ?
O5 Y2 Y1 107.27(8) . 13_556 ?
O5 Y2 Y2 70.07(8) . 10_556 ?
O5 Y2 O6 131.4(3) . . ?
O6 Y2 Y1 106.3(4) . . ?
O6A Y2 Y1 116.5(3) . 13_556 ?
O6A Y2 Y1 114.4(4) . . ?
O6A Y2 Y2 172.3(3) . 10_556 ?
O6A Y2 F1 146.0(4) . 13_556 ?
O6A Y2 F2 86.9(3) . 6 ?
O6A Y2 F2 85.5(4) . . ?
O6A Y2 F3 143.9(4) . . ?
O6A Y2 O1 76.8(4) . 13_556 ?
O6A Y2 O4 75.2(4) . . ?
O6A Y2 O5 117.5(3) . . ?
N7 S1 N2 99.4(7) . . ?
N4 S2 N4 95.8(17) 11_565 . ?
N6 S3 N6 94.1(18) 10_557 . ?
N6A S3A N6A 107.8(16) . 10_557 ?
Y1 F1 Y2 113.91(7) . 6 ?
Y1 F1 Y2 113.91(7) . 13_556 ?
Y2 F1 Y2 112.97(11) 13_556 6 ?
Y2 F2 Y1 112.17(8) . . ?
Y2 F2 Y1 111.70(8) 6 . ?
Y2 F2 Y2 114.57(7) . 6 ?
Y1 F3 Y2 114.60(6) . 10_556 ?
Y1 F3 Y2 114.60(6) . . ?
Y2 F3 Y2 114.27(10) . 10_556 ?
C1 O1 Y2 139.4(3) . 13_556 ?
C1 O2 Y1 135.4(2) . . ?
C29 O3 Y1 138.2(2) . . ?
C29 O4 Y2 138.3(3) . . ?
C18 O5 Y2 135.9(3) . . ?
C42 O6 Y2 138.2(11) . . ?
C8 N1 H1 111(5) . . ?
C17 N2 S1 104.1(13) . . ?
S2 N4 C28 110.1(17) . . ?
C36 N5 H5 127(4) . . ?
C41 N6 S3 112.5(15) . . ?
S3A N6A C41A 103.6(13) . . ?
C16 N7 S1 107.9(14) . . ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 117.2(4) . . ?
O2 C1 C2 116.9(4) . . ?
C3 C2 C1 118.9(4) . . ?
C7 C2 C1 123.0(4) . . ?
C7 C2 C3 118.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C9 119.0(4) . . ?
C6 C5 C4 119.0(4) . . ?
C6 C5 C9 122.0(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 122.3(5) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
N1 C8 C9 120.9(3) . 12 ?
N1 C8 C9 120.9(3) . . ?
C9 C8 C9 118.1(6) 12 . ?
C8 C9 C5 121.3(4) . . ?
C10 C9 C5 117.8(4) . . ?
C10 C9 C8 120.6(4) . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(4) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 C10 117.9(6) . 12 ?
C10 C11 C12 120.3(7) 12 . ?
C10 C11 C12 121.6(7) . . ?
C17 C12 C11 119.6(8) . . ?
C17 C12 C13 120.0 . . ?
C13 C12 C11 120.3(8) . . ?
N2 C17 C12 122.0(18) . . ?
N2 C17 C16 117.8(18) . . ?
C16 C17 C12 120.0 . . ?
N7 C16 C17 110.7(19) . . ?
N7 C16 C15 129.0(19) . . ?
C15 C16 C17 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
O5 C18 O5 127.5(5) . 10_556 ?
O5 C18 C19 116.2(2) . . ?
O5 C18 C19 116.2(2) 10_556 . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 C18 120.2(3) 10_556 . ?
C20 C19 C20 119.4(7) . 10_556 ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.7(7) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.3(7) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C21 117.6(7) 10_556 . ?
C21 C22 C24 120.9(4) . . ?
C21 C22 C24 120.9(4) 10_556 . ?
C24 C23 N3 120.0(4) . . ?
C24 C23 N3 120.0(4) 3_656 . ?
C24 C23 C24 119.9(7) . 3_656 ?
C23 C24 C22 119.2(6) . . ?
C25 C24 C22 122.7(6) . . ?
C25 C24 C23 118.1(6) . . ?
C24 C25 H25 117.6 . . ?
C24 C25 C26 124.9(6) . . ?
C26 C25 H25 117.6 . . ?
C25 C26 C25 114.1(8) . 3_656 ?
C25 C26 C27 121.6(4) 3_656 . ?
C25 C26 C27 121.6(4) . 10_556 ?
C25 C26 C27 121.6(4) 3_656 10_556 ?
C25 C26 C27 121.6(4) . . ?
C27 C26 C27 32(2) . 10_556 ?
C26 C27 C28 103.7(14) . 12_655 ?
C26 C27 C28 103.7(14) . . ?
C27 C27 C26 74.2(11) 10_556 . ?
C27 C27 C28 104.0(16) 10_556 10_556 ?
C27 C27 C28 46.8(9) 10_556 12_655 ?
C27 C27 C28 104.0(16) 10_556 3_656 ?
C27 C27 C28 46.8(10) 10_556 . ?
C28 C27 C26 128.9(6) 10_556 . ?
C28 C27 C26 128.9(6) 3_656 . ?
C28 C27 C28 57.3(15) 10_556 . ?
C28 C27 C28 71.2(14) 12_655 . ?
C28 C27 C28 111.2(14) 3_656 . ?
C28 C27 C28 111.2(14) 10_556 12_655 ?
C28 C27 C28 101.6(15) 10_556 3_656 ?
C28 C27 C28 57.3(15) 3_656 12_655 ?
N4 C28 C28 124.1(10) . 12_655 ?
N4 C28 C28 136.7(9) . 4_566 ?
C27 C28 N4 139.6(10) . . ?
C27 C28 N4 119.0(16) 10_556 . ?
C27 C28 C27 29(2) 10_556 . ?
C27 C28 C28 80.5(12) . 4_566 ?
C27 C28 C28 104.3(16) 10_556 4_566 ?
C27 C28 C28 125.7(6) 10_556 11_565 ?
C27 C28 C28 54.4(7) . 12_655 ?
C27 C28 C28 76.0(16) 10_556 10_556 ?
C27 C28 C28 39.2(7) 10_556 12_655 ?
C28 C28 N4 142.4(11) 10_556 . ?
C28 C28 N4 104.0(7) 11_565 . ?
C28 C28 C27 46.8(9) 10_556 . ?
C28 C28 C27 116.0(6) 11_565 . ?
C28 C28 C28 44.4(8) 11_565 4_566 ?
C28 C28 C28 90.005(2) 12_655 4_566 ?
C28 C28 C28 45.6(8) 10_556 4_566 ?
C28 C28 C28 90.007(5) 11_565 12_655 ?
C28 C28 C28 90.006(2) 10_556 11_565 ?
C28 C28 C28 90.0 10_556 12_655 ?
O3 C29 O4 125.0(3) . . ?
O3 C29 C30 118.5(4) . . ?
O4 C29 C30 116.5(4) . . ?
C31 C30 C29 118.9(4) . . ?
C35 C30 C29 121.5(4) . . ?
C35 C30 C31 119.6(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(5) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.8(5) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 C37 121.5(5) . . ?
C34 C33 C37 119.6(5) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 120.9(4) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
N5 C36 C37 121.3(3) . . ?
N5 C36 C37 121.3(3) . 11_565 ?
C37 C36 C37 117.4(6) . 11_565 ?
C36 C37 C33 121.2(5) . . ?
C38 C37 C33 118.6(4) . . ?
C38 C37 C36 120.3(4) . . ?
C37 C38 H38 118.4 . . ?
C37 C38 C39 123.2(4) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C38 115.6(7) 11_565 . ?
C38 C39 C40 122.2(3) 11_565 . ?
C38 C39 C40 122.2(3) . . ?
C39 C40 C41A 120.4(8) . 11_565 ?
C39 C40 C41A 120.4(8) . . ?
C41 C40 C39 126.4(8) . . ?
C41 C40 C39 126.4(8) 11_565 . ?
C41 C40 C41 87.5(14) . 11_565 ?
C41 C40 C41A 56.8(9) . . ?
C41 C40 C41A 112.8(9) 11_565 . ?
C41 C40 C41A 112.9(9) . 11_565 ?
C41 C40 C41A 56.8(9) 11_565 11_565 ?
C41A C40 C41A 85.1(12) 11_565 . ?
N6 C41 C41 128.7(11) . 11_565 ?
N6 C41 C41A 133.9(12) . 10_557 ?
C40 C41 N6 122.3(13) . . ?
C40 C41 C41 125.3(7) . 10_557 ?
C40 C41 C41 46.2(7) . 11_565 ?
C40 C41 C41A 69.1(12) . . ?
C40 C41 C41A 99.6(12) . 10_557 ?
C41 C41 N6 110.4(9) 10_557 . ?
C41 C41 C41 89.996(3) 10_557 11_565 ?
C41 C41 C41A 93.4(5) 11_565 10_557 ?
C41 C41 C41A 43.2(6) 10_557 10_557 ?
C41A C41 N6 130.6(14) . . ?
C41A C41 C41 88.5(8) . 10_557 ?
C41A C41 C41 94.9(8) . 11_565 ?
C41A C41 C41A 45.3(10) . 10_557 ?
N6A C41A C41 142.7(10) . 10_557 ?
N6A C41A C41A 125.4(9) . 11_565 ?
C40 C41A N6A 125.4(11) . . ?
C40 C41A C41 89.5(9) . 10_557 ?
C40 C41A C41A 47.4(6) . 11_565 ?
C41 C41A N6A 140.1(14) . . ?
C41 C41A C40 54.1(9) . . ?
C41 C41A C41 48.4(10) . 10_557 ?
C41 C41A C41A 86.6(5) 10_557 11_565 ?
C41 C41A C41A 85.1(8) . 11_565 ?
C41 C41A C41A 91.6(8) . 10_557 ?
C41A C41A N6A 111.2(9) 10_557 . ?
C41A C41A C40 121.7(6) 10_557 . ?
C41A C41A C41 43.2(6) 10_557 10_557 ?
C41A C41A C41A 89.996(3) 10_557 11_565 ?
O6 C42 H42 116.8 . . ?
O6 C42 H42 116.8 6 . ?

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
Y1 O2 C1 O1 -4.7(7) . . . . ?
Y1 O2 C1 C2 173.1(3) . . . . ?
Y1 O3 C29 O4 -7.3(7) . . . . ?
Y1 O3 C29 C30 171.4(3) . . . . ?
Y2 O1 C1 O2 6.4(7) 13_556 . . . ?
Y2 O1 C1 C2 -171.4(3) 13_556 . . . ?
Y2 O4 C29 O3 6.3(7) . . . . ?
Y2 O4 C29 C30 -172.5(3) . . . . ?
Y2 O5 C18 O5 8.7(9) . . . 10_556 ?
Y2 O5 C18 C19 -173.3(3) . . . . ?
Y2 O6 C42 O6 -0.2(12) . . . 6 ?
S1 N2 C17 C12 -176.6(7) . . . . ?
S1 N2 C17 C16 -0.9(14) . . . . ?
S1 N7 C16 C17 2.2(13) . . . . ?
S1 N7 C16 C15 176.5(7) . . . . ?
S2 N4 C28 C27 -170.8(17) . . . 10_556 ?
S2 N4 C28 C27 162.1(17) . . . . ?
S2 N4 C28 C28 -25.0(19) . . . 11_565 ?
S2 N4 C28 C28 -124.8(15) . . . 12_655 ?
S2 N4 C28 C28 11(3) . . . 4_566 ?
S2 N4 C28 C28 83.9(19) . . . 10_556 ?
S3 N6 C41 C40 -167.3(15) . . . . ?
S3 N6 C41 C41 -2.8(19) . . . 10_557 ?
S3 N6 C41 C41 -110.1(14) . . . 11_565 ?
S3 N6 C41 C41A 104(2) . . . . ?
S3 N6 C41 C41A 41(3) . . . 10_557 ?
S3A N6A C41A C40 174.7(13) . . . . ?
S3A N6A C41A C41 -111(2) . . . . ?
S3A N6A C41A C41 -29(3) . . . 10_557 ?
S3A N6A C41A C41A 9.6(16) . . . 10_557 ?
S3A N6A C41A C41A 115.6(11) . . . 11_565 ?
O1 C1 C2 C3 -10.3(6) . . . . ?
O1 C1 C2 C7 168.9(4) . . . . ?
O2 C1 C2 C3 171.7(4) . . . . ?
O2 C1 C2 C7 -9.1(6) . . . . ?
O3 C29 C30 C31 -0.7(7) . . . . ?
O3 C29 C30 C35 178.3(5) . . . . ?
O4 C29 C30 C31 178.2(4) . . . . ?
O4 C29 C30 C35 -2.9(7) . . . . ?
O5 C18 C19 C20 -3.4(9) 10_556 . . 10_556 ?
O5 C18 C19 C20 178.3(6) . . . 10_556 ?
O5 C18 C19 C20 3.4(9) . . . . ?
O5 C18 C19 C20 -178.3(6) 10_556 . . . ?
N1 C8 C9 C5 6.2(11) . . . . ?
N1 C8 C9 C10 179.5(7) . . . . ?
N2 S1 N7 C16 -2.5(8) . . . . ?
N2 C17 C16 N7 -0.8(17) . . . . ?
N2 C17 C16 C15 -175.8(13) . . . . ?
N3 C23 C24 C22 0.0 . . . . ?
N3 C23 C24 C25 180.0 . . . . ?
N4 S2 N4 C28 38(3) 11_565 . . . ?
N5 C36 C37 C33 -2.9(12) . . . . ?
N5 C36 C37 C38 177.7(8) . . . . ?
N6 S3 N6 C41 4(3) 10_557 . . . ?
N6 C41 C41A N6A 11(3) . . . . ?
N6 C41 C41A C40 115.2(17) . . . . ?
N6 C41 C41A C41 -115.8(16) . . . 10_557 ?
N6 C41 C41A C41A -115.8(16) . . . 10_557 ?
N6 C41 C41A C41A 154.3(16) . . . 11_565 ?
N6A S3A N6A C41A -15(3) 10_557 . . . ?
N7 S1 N2 C17 1.9(7) . . . . ?
N7 C16 C15 C14 -173.9(14) . . . . ?
C1 C2 C3 C4 176.9(5) . . . . ?
C1 C2 C7 C6 -176.3(5) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C2 C7 C6 2.9(8) . . . . ?
C3 C4 C5 C6 0.4(8) . . . . ?
C3 C4 C5 C9 179.6(5) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C4 C5 C9 C8 114.9(7) . . . . ?
C4 C5 C9 C10 -58.5(7) . . . . ?
C5 C6 C7 C2 -1.8(8) . . . . ?
C5 C9 C10 C11 172.0(6) . . . . ?
C6 C5 C9 C8 -65.9(8) . . . . ?
C6 C5 C9 C10 120.7(6) . . . . ?
C7 C2 C3 C4 -2.3(8) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C9 C5 C6 C7 -179.1(5) . . . . ?
C9 C8 C9 C5 -174.0(4) 12 . . . ?
C9 C8 C9 C10 -0.8(11) 12 . . . ?
C9 C10 C11 C10 3.6(12) . . . 12 ?
C9 C10 C11 C12 -172.2(10) . . . . ?
C10 C11 C12 C17 -37.3(18) . . . . ?
C10 C11 C12 C17 147.0(10) 12 . . . ?
C10 C11 C12 C13 140.2(10) . . . . ?
C10 C11 C12 C13 -35.5(18) 12 . . . ?
C11 C12 C17 N2 -6.9(18) . . . . ?
C11 C12 C17 C16 178(2) . . . . ?
C11 C12 C13 C14 -177(2) . . . . ?
C12 C17 C16 N7 174.9(12) . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C12 C13 C14 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C13 C12 C17 N2 175.6(14) . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C18 C19 C20 C21 -179.3(6) . . . . ?
C19 C20 C21 C22 -7.7(12) . . . . ?
C20 C19 C20 C21 5.8(14) 10_556 . . . ?
C20 C21 C22 C21 9.4(13) . . . 10_556 ?
C20 C21 C22 C24 -180.0(6) . . . . ?
C21 C22 C24 C23 -94.8(7) 10_556 . . . ?
C21 C22 C24 C23 94.8(7) . . . . ?
C21 C22 C24 C25 85.2(7) 10_556 . . . ?
C21 C22 C24 C25 -85.2(7) . . . . ?
C22 C24 C25 C26 180.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C24 C22 180.0 3_656 . . . ?
C24 C23 C24 C25 0.0 3_656 . . . ?
C24 C25 C26 C25 0.0 . . . 3_656 ?
C24 C25 C26 C27 -161.4(13) . . . 10_556 ?
C24 C25 C26 C27 161.4(13) . . . . ?
C25 C26 C27 C27 -100.0(7) 3_656 . . 10_556 ?
C25 C26 C27 C27 100.0(7) . . . 10_556 ?
C25 C26 C27 C28 -4(4) 3_656 . . 10_556 ?
C25 C26 C27 C28 164(2) 3_656 . . 3_656 ?
C25 C26 C27 C28 63.2(16) . . . 12_655 ?
C25 C26 C27 C28 -63.2(16) 3_656 . . . ?
C25 C26 C27 C28 -136.8(5) 3_656 . . 12_655 ?
C25 C26 C27 C28 136.8(5) . . . . ?
C25 C26 C27 C28 4(4) . . . 3_656 ?
C25 C26 C27 C28 -164(2) . . . 10_556 ?
C26 C27 C28 N4 3(3) . . . . ?
C26 C27 C28 C27 -52.3(10) . . . 10_556 ?
C26 C27 C28 C28 -169.6(5) . . . 11_565 ?
C26 C27 C28 C28 127.7(10) . . . 10_556 ?
C26 C27 C28 C28 163.1(10) . . . 4_566 ?
C26 C27 C28 C28 -100.0(13) . . . 12_655 ?
C27 C26 C27 C28 -96(3) 10_556 . . 3_656 ?
C27 C26 C27 C28 96(3) 10_556 . . 10_556 ?
C27 C26 C27 C28 -36.8(9) 10_556 . . 12_655 ?
C27 C26 C27 C28 36.8(9) 10_556 . . . ?
C27 C27 C28 N4 55(2) 10_556 . . . ?
C27 C27 C28 C28 -47.8(8) 10_556 . . 12_655 ?
C27 C27 C28 C28 179.993(8) 10_556 . . 10_556 ?
C27 C27 C28 C28 -117.3(6) 10_556 . . 11_565 ?
C27 C27 C28 C28 -144.7(7) 10_556 . . 4_566 ?
C28 C27 C28 N4 -125(2) 10_556 . . . ?
C28 C27 C28 N4 145(3) 3_656 . . . ?
C28 C27 C28 N4 102.8(19) 12_655 . . . ?
C28 C27 C28 C27 -179.993(10) 10_556 . . 10_556 ?
C28 C27 C28 C27 47.8(8) 12_655 . . 10_556 ?
C28 C27 C28 C27 89.6(17) 3_656 . . 10_556 ?
C28 C27 C28 C28 -96.9(8) 12_655 . . 4_566 ?
C28 C27 C28 C28 -27.7(18) 3_656 . . 11_565 ?
C28 C27 C28 C28 -55.0(14) 3_656 . . 4_566 ?
C28 C27 C28 C28 -90.4(17) 3_656 . . 10_556 ?
C28 C27 C28 C28 35.3(7) 10_556 . . 4_566 ?
C28 C27 C28 C28 62.7(6) 10_556 . . 11_565 ?
C28 C27 C28 C28 -132.3(8) 12_655 . . 10_556 ?
C28 C27 C28 C28 -69.5(9) 12_655 . . 11_565 ?
C28 C27 C28 C28 41.9(13) 3_656 . . 12_655 ?
C28 C27 C28 C28 132.3(8) 10_556 . . 12_655 ?
C29 C30 C31 C32 179.6(5) . . . . ?
C29 C30 C35 C34 -178.6(5) . . . . ?
C30 C31 C32 C33 -1.8(9) . . . . ?
C31 C30 C35 C34 0.4(8) . . . . ?
C31 C32 C33 C34 2.0(9) . . . . ?
C31 C32 C33 C37 -176.3(5) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C32 C33 C37 C36 -54.3(9) . . . . ?
C32 C33 C37 C38 125.0(7) . . . . ?
C33 C34 C35 C30 -0.2(9) . . . . ?
C33 C37 C38 C39 -178.5(8) . . . . ?
C34 C33 C37 C36 127.3(7) . . . . ?
C34 C33 C37 C38 -53.3(9) . . . . ?
C35 C30 C31 C32 0.6(8) . . . . ?
C36 C37 C38 C39 0.9(12) . . . . ?
C37 C33 C34 C35 177.4(5) . . . . ?
C37 C36 C37 C33 176.9(5) 11_565 . . . ?
C37 C36 C37 C38 -2.4(13) 11_565 . . . ?
C37 C38 C39 C38 0.8(16) . . . 11_565 ?
C37 C38 C39 C40 -177.5(9) . . . . ?
C38 C39 C40 C41 148.3(14) . . . . ?
C38 C39 C40 C41 30(2) . . . 11_565 ?
C38 C39 C40 C41 -148.3(14) 11_565 . . 11_565 ?
C38 C39 C40 C41 -30(2) 11_565 . . . ?
C38 C39 C40 C41A -39.2(17) . . . 11_565 ?
C38 C39 C40 C41A -142.6(12) . . . . ?
C38 C39 C40 C41A 142.6(12) 11_565 . . 11_565 ?
C38 C39 C40 C41A 39.2(17) 11_565 . . . ?
C39 C40 C41 N6 -20(2) . . . . ?
C39 C40 C41 C41 -135(2) . . . 11_565 ?
C39 C40 C41 C41 177.8(7) . . . 10_557 ?
C39 C40 C41 C41A 105.6(13) . . . . ?
C39 C40 C41 C41A 139.7(11) . . . 10_557 ?
C39 C40 C41A N6A 14(2) . . . . ?
C39 C40 C41A C41 -151.5(9) . . . 10_557 ?
C39 C40 C41A C41 -115.9(11) . . . . ?
C39 C40 C41A C41A 178.1(6) . . . 10_557 ?
C39 C40 C41A C41A 122.6(14) . . . 11_565 ?
C40 C41 C41A N6A -104.4(19) . . . . ?
C40 C41 C41A C41 129.0(5) . . . 10_557 ?
C40 C41 C41A C41A 39.1(5) . . . 11_565 ?
C40 C41 C41A C41A 129.0(5) . . . 10_557 ?
C41 C40 C41 N6 114.8(14) 11_565 . . . ?
C41 C40 C41 C41 -47.3(15) 11_565 . . 10_557 ?
C41 C40 C41 C41A -85.5(12) 11_565 . . 10_557 ?
C41 C40 C41 C41A -119.5(11) 11_565 . . . ?
C41 C40 C41A N6A -159.0(15) 11_565 . . . ?
C41 C40 C41A N6A 130.3(19) . . . . ?
C41 C40 C41A C41 70.6(15) 11_565 . . . ?
C41 C40 C41A C41 35.1(14) 11_565 . . 10_557 ?
C41 C40 C41A C41 -35.5(8) . . . 10_557 ?
C41 C40 C41A C41A 4.7(16) 11_565 . . 10_557 ?
C41 C40 C41A C41A -121.4(10) . . . 11_565 ?
C41 C40 C41A C41A -50.8(9) 11_565 . . 11_565 ?
C41 C40 C41A C41A -66.0(9) . . . 10_557 ?
C41 C41 C41A N6A -143.5(18) 11_565 . . . ?
C41 C41 C41A N6A 126.6(18) 10_557 . . . ?
C41 C41 C41A C40 -39.1(5) 11_565 . . . ?
C41 C41 C41A C40 -129.0(5) 10_557 . . . ?
C41 C41 C41A C41 89.86(7) 11_565 . . 10_557 ?
C41 C41 C41A C41A -0.003(4) 10_557 . . 10_557 ?
C41 C41 C41A C41A -89.87(7) 10_557 . . 11_565 ?
C41 C41 C41A C41A 89.86(7) 11_565 . . 10_557 ?
C41 C41 C41A C41A -0.003(0) 11_565 . . 11_565 ?
C41A C40 C41 N6 167.0(15) 11_565 . . . ?
C41A C40 C41 N6 -125.7(19) . . . . ?
C41A C40 C41 C41 119.5(11) . . . 11_565 ?
C41A C40 C41 C41 72.2(9) . . . 10_557 ?
C41A C40 C41 C41 52.2(9) 11_565 . . 11_565 ?
C41A C40 C41 C41 4.9(17) 11_565 . . 10_557 ?
C41A C40 C41 C41A 34.1(8) . . . 10_557 ?
C41A C40 C41 C41A -33.2(14) 11_565 . . 10_557 ?
C41A C40 C41 C41A -67.3(14) 11_565 . . . ?
C41A C40 C41A N6A -108.2(14) 11_565 . . . ?
C41A C40 C41A C41 121.4(10) 11_565 . . . ?
C41A C40 C41A C41 85.9(10) 11_565 . . 10_557 ?
C41A C40 C41A C41A 55.5(11) 11_565 . . 10_557 ?
C41A C41 C41A N6A 126.6(18) 10_557 . . . ?
C41A C41 C41A C40 -129.0(5) 10_557 . . . ?
C41A C41 C41A C41 0.003(5) 10_557 . . 10_557 ?
C41A C41 C41A C41A -89.86(7) 10_557 . . 11_565 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.839 -0.214 -0.610 24564.2 4976.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a2
_database_code_depnum_ccdc_archive 'CCDC 2165296'
loop_
_audit_author_name
_audit_author_address
'Kang Zhou'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2022-04-08 deposited with the CCDC.	2022-07-21 downloaded from the CCDC.
;
_audit_creation_date             2022-04-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47.453 H23.453 F4 N3 O12.905 S Y3'
_chemical_formula_sum            'C47.48 H22.51 F4 N3 O12.97 S Y3'
_chemical_formula_weight         1217.37
_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 0.0137 0.0067 '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 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.4654 1.5873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           65
_space_group_name_H-M_alt        'C m m m'
_space_group_name_Hall           '-C 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   21.358(10)
_cell_length_b                   35.038(16)
_cell_length_c                   20.494(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15337(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5980
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      47.019
_cell_measurement_theta_min      2.809
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5209
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1733 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.6934.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2405
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1519
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47876
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.906
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993706
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3686
_reflns_number_total             7538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.00110(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0853
_refine_ls_restrained_S_all      0.951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Restrained distances
 O5A-C14 = O5B-C7 = O8-C7
 1.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S1 \\sim N2 \\sim C11 \\sim C12 \\sim C13: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O5B \\sim C14: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
O8 \\sim C7: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O8) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms
of 0.02
Uanis(O5B) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O5A) = Uanis(C14)
Uanis(O5B) = Uanis(C7) = Uanis(O8)
4. Others
 Sof(O5B)=Sof(O8)=Sof(C7)=Sof(H7)=0.5*(1-FVAR(2))
 Sof(C14)=Sof(H14)=0.25*FVAR(2)
 Sof(O5A)=0.5*FVAR(2)
 Fixed Sof: S1(0.25) N1(0.25) H1A(0.25) H1B(0.25) N2(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C14(H14), C15(H15)
5.b X=CH2 refined with riding coordinates:
 N1(H1A,H1B)
;
_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
Y1 Y 0.500000 0.57597(2) 0.500000 0.0810(4) Uani 1 4 d S T P A .
Y2 Y 0.40925(4) 0.500000 0.40380(3) 0.0899(4) Uani 1 2 d S T P . .
S1 S 0.9077(5) 0.7844(3) 1.000000 0.229(4) Uani 0.5 2 d S TU P . .
F3 F 0.41506(19) 0.53548(10) 0.500000 0.0818(11) Uani 1 2 d S T P A .
F4 F 0.500000 0.53517(9) 0.41195(15) 0.0756(10) Uani 1 2 d S T P A .
O1 O 0.6186(2) 0.56167(10) 0.62875(19) 0.1061(13) Uani 1 1 d . . . . .
O2 O 0.5665(2) 0.60542(10) 0.57014(19) 0.1016(12) Uani 1 1 d . . . . .
O5A O 0.4471(7) 0.500000 0.2956(12) 0.110(3) Uani 0.547(10) 2 d DS T P A 1
O5B O 0.4323(11) 0.500000 0.297(2) 0.124(3) Uani 0.453(10) 2 d DS TU P A 2
O6 O 0.3055(3) 0.500000 0.4370(4) 0.128(2) Uani 1 2 d S T P A .
O8 O 0.3201(8) 0.500000 0.3182(7) 0.124(3) Uani 0.453(10) 2 d DS TU P A 2
N1 N 0.750000 0.750000 0.6519(7) 0.149(7) Uani 0.5 2 d S T P . .
H1A H 0.767131 0.769080 0.630412 0.179 Uiso 0.25 1 calc R U P . .
H1B H 0.732869 0.730920 0.630412 0.179 Uiso 0.25 1 calc R U P . .
N2 N 0.8624(9) 0.7728(5) 0.9366(7) 0.203(4) Uani 0.5 1 d . U P . .
C1 C 0.6045(3) 0.59534(15) 0.6139(3) 0.0963(19) Uani 1 1 d . . . . .
C2 C 0.6355(3) 0.62723(14) 0.6502(3) 0.0993(18) Uani 1 1 d . . . . .
C3 C 0.6759(3) 0.62064(17) 0.7012(3) 0.117(2) Uani 1 1 d . . . . .
H3 H 0.684523 0.595108 0.713987 0.141 Uiso 1 1 calc R U . . .
C4 C 0.7034(4) 0.64970(17) 0.7337(3) 0.117(2) Uani 1 1 d . . . . .
H4 H 0.730519 0.643832 0.769043 0.141 Uiso 1 1 calc R U . . .
C5 C 0.6940(3) 0.68757(15) 0.7177(3) 0.105(2) Uani 1 1 d . . . . .
C6 C 0.6538(4) 0.69431(18) 0.6684(3) 0.153(3) Uani 1 1 d . . . . .
H6 H 0.644771 0.719952 0.656642 0.184 Uiso 1 1 calc R U . . .
C7 C 0.3731(10) 0.500000 0.2918(11) 0.124(3) Uani 0.453(10) 2 d DS TU P A 2
H7 H 0.365313 0.500000 0.246152 0.148 Uiso 0.453(10) 2 calc R U P A 2
C8 C 0.7224(3) 0.71922(15) 0.7532(2) 0.111(2) Uani 1 1 d . . . . .
C9 C 0.750000 0.750000 0.7186(4) 0.111(3) Uani 1 2 d S T P . .
C10 C 0.7228(3) 0.71985(17) 0.8225(3) 0.122(2) Uani 1 1 d . . . . .
H10 H 0.704258 0.699342 0.845866 0.147 Uiso 1 1 calc R U . . .
C11 C 0.750000 0.750000 0.8572(3) 0.119(3) Uani 1 2 d S TU P . .
C12 C 0.750000 0.750000 0.9286(4) 0.135(3) Uani 1 2 d S TU P . .
C13 C 0.7877(5) 0.7677(2) 0.9642(3) 0.180(3) Uani 1 1 d . U . . .
C14 C 0.500000 0.500000 0.2764(11) 0.110(3) Uani 0.547(10) 4 d DS TU P A 1
H14 H 0.499999 0.500000 0.230031 0.132 Uiso 0.547(10) 4 calc R U P A 1
C15 C 0.6246(4) 0.66437(16) 0.6338(3) 0.145(3) Uani 1 1 d . . . . .
H15 H 0.597068 0.670145 0.598744 0.174 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
Y1 Y2 3.8378(13) . ?
Y1 Y2 3.8378(13) 9_666 ?
Y1 Y2 3.8378(13) 10_556 ?
Y1 Y2 3.8378(13) 2_665 ?
Y1 F3 2.303(4) . ?
Y1 F3 2.303(4) 3_656 ?
Y1 F4 2.302(3) . ?
Y1 F4 2.302(3) 10_556 ?
Y1 O2 2.268(4) . ?
Y1 O2 2.268(4) 10_556 ?
Y1 O2 2.268(4) 3_656 ?
Y1 O2 2.268(4) 12_655 ?
Y2 F3 2.334(2) . ?
Y2 F3 2.334(2) 11_565 ?
Y2 F4 2.303(2) 2_665 ?
Y2 F4 2.303(2) . ?
Y2 O1 2.338(4) 3_656 ?
Y2 O1 2.338(4) 9_666 ?
Y2 O5A 2.36(2) . ?
Y2 O5B 2.23(4) . ?
Y2 O6 2.317(7) . ?
Y2 O8 2.589(14) . ?
Y2 C7 2.42(2) . ?
S1 N2 1.672(16) . ?
S1 N2 1.672(16) 10_557 ?
O1 C1 1.255(7) . ?
O2 C1 1.261(7) . ?
O5A C14 1.197(14) . ?
O5B C7 1.270(17) . ?
O8 C7 1.255(16) . ?
N1 H1A 0.8800 . ?
N1 H1B 0.8800 . ?
N1 C9 1.367(14) . ?
N2 C13 1.701(19) . ?
C1 C2 1.496(7) . ?
C2 C3 1.375(8) . ?
C2 C15 1.364(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.351(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(8) . ?
C5 C6 1.346(9) . ?
C5 C8 1.459(7) . ?
C6 H6 0.9500 . ?
C6 C15 1.412(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.419(6) . ?
C8 C10 1.421(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(6) . ?
C11 C12 1.463(10) . ?
C12 C13 1.250(8) 6_665 ?
C12 C13 1.250(8) . ?
C13 C13 2.032(17) 6_665 ?
C13 C13 1.468(14) 10_557 ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Y2 Y1 Y2 61.82(4) 2_665 9_666 ?
Y2 Y1 Y2 60.67(4) 10_556 9_666 ?
Y2 Y1 Y2 92.18(4) . 9_666 ?
Y2 Y1 Y2 92.18(4) 2_665 10_556 ?
Y2 Y1 Y2 61.82(4) . 10_556 ?
Y2 Y1 Y2 60.67(4) . 2_665 ?
F3 Y1 Y2 88.32(9) 3_656 10_556 ?
F3 Y1 Y2 88.32(9) . 9_666 ?
F3 Y1 Y2 34.40(4) 3_656 2_665 ?
F3 Y1 Y2 88.32(9) 3_656 . ?
F3 Y1 Y2 34.40(4) . 10_556 ?
F3 Y1 Y2 34.40(4) 3_656 9_666 ?
F3 Y1 Y2 88.32(9) . 2_665 ?
F3 Y1 Y2 34.40(4) . . ?
F3 Y1 F3 103.95(19) . 3_656 ?
F4 Y1 Y2 88.40(8) 10_556 . ?
F4 Y1 Y2 33.56(4) 10_556 10_556 ?
F4 Y1 Y2 33.56(4) . . ?
F4 Y1 Y2 88.40(8) 10_556 2_665 ?
F4 Y1 Y2 33.56(4) . 2_665 ?
F4 Y1 Y2 88.39(8) . 10_556 ?
F4 Y1 Y2 33.56(4) 10_556 9_666 ?
F4 Y1 Y2 88.39(8) . 9_666 ?
F4 Y1 F3 67.51(7) 10_556 3_656 ?
F4 Y1 F3 67.51(7) . 3_656 ?
F4 Y1 F3 67.51(7) 10_556 . ?
F4 Y1 F3 67.51(7) . . ?
F4 Y1 F4 103.23(17) 10_556 . ?
O2 Y1 Y2 107.82(10) 12_655 9_666 ?
O2 Y1 Y2 163.15(10) 12_655 2_665 ?
O2 Y1 Y2 163.14(10) . . ?
O2 Y1 Y2 163.15(10) 3_656 9_666 ?
O2 Y1 Y2 70.97(10) 3_656 . ?
O2 Y1 Y2 70.97(10) 10_556 2_665 ?
O2 Y1 Y2 108.96(11) 3_656 10_556 ?
O2 Y1 Y2 108.96(11) . 2_665 ?
O2 Y1 Y2 163.15(10) 10_556 10_556 ?
O2 Y1 Y2 108.96(11) 10_556 9_666 ?
O2 Y1 Y2 107.82(10) . 10_556 ?
O2 Y1 Y2 107.82(10) 10_556 . ?
O2 Y1 Y2 70.97(10) . 9_666 ?
O2 Y1 Y2 70.97(10) 12_655 10_556 ?
O2 Y1 Y2 108.96(11) 12_655 . ?
O2 Y1 Y2 107.82(10) 3_656 2_665 ?
O2 Y1 F3 77.72(13) 10_556 3_656 ?
O2 Y1 F3 140.63(10) . . ?
O2 Y1 F3 140.63(10) 12_655 3_656 ?
O2 Y1 F3 77.72(13) 12_655 . ?
O2 Y1 F3 77.72(13) 3_656 . ?
O2 Y1 F3 77.72(13) . 3_656 ?
O2 Y1 F3 140.64(10) 10_556 . ?
O2 Y1 F3 140.63(10) 3_656 3_656 ?
O2 Y1 F4 141.18(11) 10_556 10_556 ?
O2 Y1 F4 77.63(12) 3_656 . ?
O2 Y1 F4 141.18(11) 12_655 . ?
O2 Y1 F4 141.18(11) . . ?
O2 Y1 F4 141.18(11) 3_656 10_556 ?
O2 Y1 F4 77.63(12) . 10_556 ?
O2 Y1 F4 77.63(12) 12_655 10_556 ?
O2 Y1 F4 77.63(12) 10_556 . ?
O2 Y1 O2 78.6(2) 3_656 12_655 ?
O2 Y1 O2 125.9(2) 12_655 10_556 ?
O2 Y1 O2 77.5(2) 3_656 10_556 ?
O2 Y1 O2 125.9(2) . 3_656 ?
O2 Y1 O2 78.6(2) . 10_556 ?
O2 Y1 O2 77.5(2) . 12_655 ?
F3 Y2 Y1 84.76(9) 11_565 . ?
F3 Y2 Y1 33.88(9) . . ?
F3 Y2 F3 64.37(15) 11_565 . ?
F3 Y2 O1 76.25(12) 11_565 9_666 ?
F3 Y2 O1 76.25(12) . 3_656 ?
F3 Y2 O1 138.31(13) 11_565 3_656 ?
F3 Y2 O1 138.31(13) . 9_666 ?
F3 Y2 O5A 140.8(3) 11_565 . ?
F3 Y2 O5A 140.8(3) . . ?
F3 Y2 O8 127.7(3) . . ?
F3 Y2 O8 127.7(3) 11_565 . ?
F3 Y2 C7 144.8(2) . . ?
F3 Y2 C7 144.8(2) 11_565 . ?
F4 Y2 Y1 33.54(7) . . ?
F4 Y2 Y1 84.77(8) 2_665 . ?
F4 Y2 F3 100.31(12) . 11_565 ?
F4 Y2 F3 66.98(12) 2_665 11_565 ?
F4 Y2 F3 66.98(12) . . ?
F4 Y2 F3 100.31(12) 2_665 . ?
F4 Y2 F4 64.70(14) . 2_665 ?
F4 Y2 O1 136.81(14) 2_665 3_656 ?
F4 Y2 O1 74.94(13) . 3_656 ?
F4 Y2 O1 74.93(13) 2_665 9_666 ?
F4 Y2 O1 136.80(14) . 9_666 ?
F4 Y2 O5A 77.3(4) . . ?
F4 Y2 O5A 77.3(4) 2_665 . ?
F4 Y2 O6 141.57(12) 2_665 . ?
F4 Y2 O6 141.57(12) . . ?
F4 Y2 O8 131.9(3) 2_665 . ?
F4 Y2 O8 131.9(3) . . ?
F4 Y2 C7 109.7(4) 2_665 . ?
F4 Y2 C7 109.7(4) . . ?
O1 Y2 Y1 68.53(10) 3_656 . ?
O1 Y2 Y1 156.33(10) 9_666 . ?
O1 Y2 O1 135.1(2) 9_666 3_656 ?
O1 Y2 O5A 79.57(18) 9_666 . ?
O1 Y2 O5A 79.57(18) 3_656 . ?
O1 Y2 O8 67.65(10) 3_656 . ?
O1 Y2 O8 67.65(10) 9_666 . ?
O1 Y2 C7 69.42(13) 3_656 . ?
O1 Y2 C7 69.42(13) 9_666 . ?
O5A Y2 Y1 108.0(3) . . ?
O5B Y2 Y1 112.9(4) . . ?
O5B Y2 F3 144.3(3) . . ?
O5B Y2 F4 83.4(6) . . ?
O5B Y2 O6 119.8(7) . . ?
O5B Y2 O8 60.1(6) . . ?
O5B Y2 C7 31.3(5) . . ?
O6 Y2 Y1 109.39(13) . . ?
O6 Y2 F3 78.63(19) . . ?
O6 Y2 F3 78.63(19) . 11_565 ?
O6 Y2 O1 80.84(13) . 3_656 ?
O6 Y2 O1 80.84(13) . 9_666 ?
O6 Y2 O5A 127.1(5) . . ?
O6 Y2 O8 59.7(4) . . ?
O6 Y2 C7 88.5(6) . . ?
O8 Y2 Y1 136.02(3) . . ?
C7 Y2 Y1 130.4(2) . . ?
C7 Y2 O8 28.8(4) . . ?
N2 S1 N2 102.0(12) . 10_557 ?
Y1 F3 Y2 111.72(11) . . ?
Y1 F3 Y2 111.72(11) . 10_556 ?
Y2 F3 Y2 115.27(15) 10_556 . ?
Y1 F4 Y2 112.90(8) . . ?
Y1 F4 Y2 112.90(8) . 2_665 ?
Y2 F4 Y2 114.64(14) . 2_665 ?
C1 O1 Y2 137.6(4) . 9_666 ?
C1 O2 Y1 136.6(3) . . ?
C14 O5A Y2 129.3(19) . . ?
C7 O5B Y2 83(2) . . ?
C7 O8 Y2 68.2(13) . . ?
H1A N1 H1B 120.0 . . ?
C9 N1 H1A 120.0 . . ?
C9 N1 H1B 120.0 . . ?
S1 N2 C13 108.1(10) . . ?
O1 C1 O2 126.2(5) . . ?
O1 C1 C2 118.4(6) . . ?
O2 C1 C2 115.4(5) . . ?
C3 C2 C1 122.0(5) . . ?
C15 C2 C1 121.0(6) . . ?
C15 C2 C3 117.1(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(6) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 118.5 . . ?
C3 C4 C5 122.9(6) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 C8 123.4(6) . . ?
C6 C5 C4 116.1(5) . . ?
C6 C5 C8 120.4(6) . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C15 121.9(6) . . ?
C15 C6 H6 119.1 . . ?
Y2 C7 H7 171.5 . . ?
O5B C7 Y2 66(2) . . ?
O5B C7 H7 105.4 . . ?
O8 C7 Y2 83.1(13) . . ?
O8 C7 O5B 149(3) . . ?
O8 C7 H7 105.4 . . ?
C9 C8 C5 120.1(5) . . ?
C9 C8 C10 119.0(5) . . ?
C10 C8 C5 120.9(5) . . ?
N1 C9 C8 120.0(3) . . ?
N1 C9 C8 120.0(3) . 6_665 ?
C8 C9 C8 120.0(7) 6_665 . ?
C8 C10 H10 119.2 . . ?
C11 C10 C8 121.5(5) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C10 118.9(7) 6_665 . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 C12 120.5(3) 6_665 . ?
C13 C12 C11 125.7(5) 6_665 . ?
C13 C12 C11 125.7(5) . . ?
C13 C12 C13 108.7(10) . 6_665 ?
N2 C13 C13 143.8(9) . 6_665 ?
C12 C13 N2 117.5(8) . . ?
C12 C13 C13 35.7(5) . 6_665 ?
C12 C13 C13 125.7(5) . 10_557 ?
C13 C13 N2 109.4(6) 10_557 . ?
C13 C13 C13 90.003(1) 10_557 6_665 ?
O5A C14 O5A 141(3) . 2_665 ?
O5A C14 H14 109.3 . . ?
O5A C14 H14 109.3 2_665 . ?
C2 C15 C6 120.6(6) . . ?
C2 C15 H15 119.7 . . ?
C6 C15 H15 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O2 C1 O1 4.3(11) . . . . ?
Y1 O2 C1 C2 -176.5(4) . . . . ?
Y2 O1 C1 O2 -1.3(11) 9_666 . . . ?
Y2 O1 C1 C2 179.4(4) 9_666 . . . ?
Y2 O5A C14 O5A 0.000(4) . . . 2_665 ?
Y2 O5B C7 O8 0.000(3) . . . . ?
Y2 O8 C7 O5B 0.000(5) . . . . ?
S1 N2 C13 C12 -162.6(9) . . . . ?
S1 N2 C13 C13 -10.8(12) . . . 10_557 ?
S1 N2 C13 C13 -129.7(11) . . . 6_665 ?
O1 C1 C2 C3 -3.8(10) . . . . ?
O1 C1 C2 C15 176.4(7) . . . . ?
O2 C1 C2 C3 176.9(6) . . . . ?
O2 C1 C2 C15 -2.9(10) . . . . ?
N2 S1 N2 C13 16.4(19) 10_557 . . . ?
C1 C2 C3 C4 -179.8(7) . . . . ?
C1 C2 C15 C6 179.7(8) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C3 C2 C15 C6 -0.1(12) . . . . ?
C3 C4 C5 C6 1.9(12) . . . . ?
C3 C4 C5 C8 178.6(7) . . . . ?
C4 C5 C6 C15 -2.0(12) . . . . ?
C4 C5 C8 C9 135.1(7) . . . . ?
C4 C5 C8 C10 -45.0(11) . . . . ?
C5 C6 C15 C2 1.2(14) . . . . ?
C5 C8 C9 N1 0.0(8) . . . . ?
C5 C8 C9 C8 -180.0(8) . . . 6_665 ?
C5 C8 C10 C11 179.9(6) . . . . ?
C6 C5 C8 C9 -48.3(10) . . . . ?
C6 C5 C8 C10 131.6(8) . . . . ?
C8 C5 C6 C15 -178.8(8) . . . . ?
C8 C10 C11 C10 0.1(5) . . . 6_665 ?
C8 C10 C11 C12 -179.9(5) . . . . ?
C9 C8 C10 C11 -0.2(11) . . . . ?
C10 C8 C9 N1 -179.9(5) . . . . ?
C10 C8 C9 C8 0.1(5) . . . 6_665 ?
C10 C11 C12 C13 -23.7(7) 6_665 . . . ?
C10 C11 C12 C13 156.3(7) 6_665 . . 6_665 ?
C10 C11 C12 C13 156.3(7) . . . . ?
C10 C11 C12 C13 -23.7(7) . . . 6_665 ?
C11 C12 C13 N2 -33.4(11) . . . . ?
C11 C12 C13 C13 179.999(4) . . . 10_557 ?
C11 C12 C13 C13 180.001(4) . . . 6_665 ?
C13 C12 C13 N2 146.6(11) 6_665 . . . ?
C13 C12 C13 C13 -0.003(5) 6_665 . . 10_557 ?
C15 C2 C3 C4 0.0(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.117 -0.257 -0.186 11560.8 3232.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
