# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rpr007
_database_code_depnum_ccdc_archive 'CCDC 2056433'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-01-15 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H30 O5 S Si'
_chemical_formula_sum            'C23 H30 O5 S Si'
_chemical_formula_weight         446.62

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.2424(3)
_cell_length_b                   8.7534(3)
_cell_length_c                   15.2178(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7840(10)
_cell_angle_gamma                90
_cell_volume                     1222.54(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      68.30

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.179
_exptl_crystal_size_min          0.136
_exptl_absorpt_coefficient_mu    1.889
_shelx_estimated_absorpt_T_min   0.460
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5797
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23573
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.924
_diffrn_reflns_theta_max         68.300
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             4408
_reflns_number_gt                4343
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_max     0.964
_reflns_Friedel_fraction_full    0.966

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+0.0801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1944 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.041(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4408
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0659
_refine_ls_wR_factor_gt          0.0656
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Si Si 0.26562(5) 0.44706(5) 0.70443(3) 0.03670(13) Uani 1 1 d . . . . .
S S 0.46768(5) 0.41297(6) 0.87636(3) 0.04792(14) Uani 1 1 d . . . . .
O1 O 0.91452(18) 0.5190(2) 0.97737(12) 0.0614(4) Uani 1 1 d . . . . .
O2 O 0.7702(2) 0.3339(2) 1.01616(14) 0.0743(6) Uani 1 1 d . . . . .
O3 O 0.23930(14) 0.60932(18) 0.85140(9) 0.0444(3) Uani 1 1 d D . . . .
H3O H 0.266(3) 0.687(3) 0.8798(19) 0.068(9) Uiso 1 1 d D . . . .
O4 O 0.45691(19) 0.80372(19) 0.82331(11) 0.0577(4) Uani 1 1 d . . . . .
O5 O 0.52522(14) 0.64490(16) 0.71881(9) 0.0422(3) Uani 1 1 d . . . . .
C1 C 1.0381(3) 0.4174(4) 0.98902(17) 0.0695(7) Uani 1 1 d . . . . .
H1A H 1.124867 0.472952 0.980377 0.104 Uiso 1 1 calc R U . . .
H1B H 1.024028 0.335924 0.946661 0.104 Uiso 1 1 calc R U . . .
H1C H 1.047670 0.375766 1.047774 0.104 Uiso 1 1 calc R U . . .
C2 C 0.7871(2) 0.4641(3) 0.99545(13) 0.0485(5) Uani 1 1 d . . . . .
C3 C 0.6706(3) 0.5840(3) 0.98600(16) 0.0590(6) Uani 1 1 d . . . . .
H3A H 0.680659 0.644658 0.933729 0.071 Uiso 1 1 calc R U . . .
H3B H 0.684340 0.651412 1.036878 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5185(3) 0.5182(4) 0.97849(14) 0.0598(6) Uani 1 1 d . . . . .
H4A H 0.449564 0.600811 0.982246 0.072 Uiso 1 1 calc R U . . .
H4B H 0.511293 0.450436 1.028240 0.072 Uiso 1 1 calc R U . . .
C5 C 0.35440(18) 0.5525(2) 0.80828(11) 0.0361(4) Uani 1 1 d . . . . .
C6 C 0.3950(3) 0.3144(3) 0.65787(16) 0.0585(6) Uani 1 1 d . . . . .
H6A H 0.342418 0.250871 0.613606 0.088 Uiso 1 1 calc R U . . .
H6B H 0.442213 0.251487 0.704371 0.088 Uiso 1 1 calc R U . . .
H6C H 0.466824 0.372556 0.631690 0.088 Uiso 1 1 calc R U . . .
C7 C 0.4511(2) 0.6834(2) 0.78600(12) 0.0384(4) Uani 1 1 d . . . . .
C8 C 0.6231(3) 0.7535(3) 0.68071(17) 0.0543(5) Uani 1 1 d . . . . .
C9 C 0.6726(3) 0.6612(4) 0.60501(18) 0.0701(7) Uani 1 1 d . . . . .
H9A H 0.590004 0.637926 0.562773 0.105 Uiso 1 1 calc R U . . .
H9B H 0.717106 0.567980 0.627728 0.105 Uiso 1 1 calc R U . . .
H9C H 0.741938 0.719595 0.576761 0.105 Uiso 1 1 calc R U . . .
C10 C 0.7504(3) 0.7878(4) 0.7505(2) 0.0788(9) Uani 1 1 d . . . . .
H10A H 0.790769 0.693722 0.774744 0.118 Uiso 1 1 calc R U . . .
H10B H 0.717180 0.848217 0.796764 0.118 Uiso 1 1 calc R U . . .
H10C H 0.823716 0.843174 0.723935 0.118 Uiso 1 1 calc R U . . .
C11 C 0.5376(4) 0.8933(4) 0.6472(3) 0.0959(12) Uani 1 1 d . . . . .
H11A H 0.457449 0.862906 0.604842 0.144 Uiso 1 1 calc R U . . .
H11B H 0.599979 0.961308 0.619492 0.144 Uiso 1 1 calc R U . . .
H11C H 0.501143 0.944368 0.695853 0.144 Uiso 1 1 calc R U . . .
C21 C 0.1092(2) 0.3363(2) 0.74022(12) 0.0425(4) Uani 1 1 d . . . . .
C22 C 0.1240(3) 0.1845(3) 0.76688(15) 0.0549(5) Uani 1 1 d . . . . .
H22A H 0.212527 0.134814 0.765052 0.066 Uiso 1 1 calc R U . . .
C23 C 0.0079(3) 0.1062(3) 0.79621(17) 0.0692(7) Uani 1 1 d . . . . .
H23 H 0.019349 0.004733 0.813860 0.083 Uiso 1 1 calc R U . . .
C24 C -0.1229(3) 0.1774(4) 0.79923(17) 0.0708(8) Uani 1 1 d . . . . .
H24 H -0.199870 0.124303 0.819117 0.085 Uiso 1 1 calc R U . . .
C25 C -0.1412(3) 0.3268(4) 0.77308(17) 0.0629(6) Uani 1 1 d . . . . .
H25 H -0.230312 0.375290 0.775050 0.076 Uiso 1 1 calc R U . . .
C26 C -0.0254(2) 0.4051(3) 0.74365(14) 0.0515(5) Uani 1 1 d . . . . .
H26 H -0.038295 0.506245 0.725754 0.062 Uiso 1 1 calc R U . . .
C31 C 0.19932(19) 0.6010(2) 0.62380(12) 0.0409(4) Uani 1 1 d . . . . .
C32 C 0.2116(3) 0.5842(3) 0.53360(14) 0.0598(6) Uani 1 1 d . . . . .
H32 H 0.252189 0.495357 0.513625 0.072 Uiso 1 1 calc R U . . .
C33 C 0.1645(4) 0.6971(4) 0.47378(16) 0.0752(8) Uani 1 1 d . . . . .
H33 H 0.172000 0.682425 0.413962 0.090 Uiso 1 1 calc R U . . .
C34 C 0.1071(3) 0.8299(4) 0.50103(17) 0.0700(7) Uani 1 1 d . . . . .
H34 H 0.077431 0.906183 0.460311 0.084 Uiso 1 1 calc R U . . .
C35 C 0.0933(3) 0.8502(3) 0.58983(17) 0.0654(6) Uani 1 1 d . . . . .
H35 H 0.053757 0.940141 0.609154 0.078 Uiso 1 1 calc R U . . .
C36 C 0.1388(3) 0.7355(3) 0.65002(14) 0.0528(5) Uani 1 1 d . . . . .
H36 H 0.128281 0.749695 0.709502 0.063 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
Si C6 1.865(2) . ?
Si C21 1.874(2) . ?
Si C31 1.876(2) . ?
Si C5 1.9279(18) . ?
S C4 1.820(3) . ?
S C5 1.8454(19) . ?
O1 C2 1.330(3) . ?
O1 C1 1.442(3) . ?
O2 C2 1.197(3) . ?
O3 C5 1.405(2) . ?
O4 C7 1.194(3) . ?
O5 C7 1.340(2) . ?
O5 C8 1.477(2) . ?
C2 C3 1.499(3) . ?
C3 C4 1.511(4) . ?
C5 C7 1.516(3) . ?
C8 C11 1.512(4) . ?
C8 C10 1.519(4) . ?
C8 C9 1.521(4) . ?
C21 C26 1.388(3) . ?
C21 C22 1.392(3) . ?
C22 C23 1.391(4) . ?
C23 C24 1.365(5) . ?
C24 C25 1.372(5) . ?
C25 C26 1.389(3) . ?
C31 C36 1.383(3) . ?
C31 C32 1.398(3) . ?
C32 C33 1.379(4) . ?
C33 C34 1.362(5) . ?
C34 C35 1.384(4) . ?
C35 C36 1.390(3) . ?

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
C6 Si C21 109.84(11) . . ?
C6 Si C31 111.92(10) . . ?
C21 Si C31 110.98(9) . . ?
C6 Si C5 112.31(10) . . ?
C21 Si C5 106.12(8) . . ?
C31 Si C5 105.47(8) . . ?
C4 S C5 102.51(10) . . ?
C2 O1 C1 117.3(2) . . ?
C7 O5 C8 121.99(16) . . ?
O2 C2 O1 123.0(2) . . ?
O2 C2 C3 125.2(2) . . ?
O1 C2 C3 111.7(2) . . ?
C2 C3 C4 113.1(2) . . ?
C3 C4 S 113.66(16) . . ?
O3 C5 C7 109.61(15) . . ?
O3 C5 S 112.49(12) . . ?
C7 C5 S 108.41(12) . . ?
O3 C5 Si 106.25(11) . . ?
C7 C5 Si 112.56(12) . . ?
S C5 Si 107.55(9) . . ?
O4 C7 O5 125.89(18) . . ?
O4 C7 C5 123.70(17) . . ?
O5 C7 C5 110.40(16) . . ?
O5 C8 C11 109.50(19) . . ?
O5 C8 C10 108.2(2) . . ?
C11 C8 C10 114.0(3) . . ?
O5 C8 C9 102.04(19) . . ?
C11 C8 C9 111.5(3) . . ?
C10 C8 C9 110.9(2) . . ?
C26 C21 C22 117.4(2) . . ?
C26 C21 Si 120.81(17) . . ?
C22 C21 Si 121.73(18) . . ?
C23 C22 C21 120.8(3) . . ?
C24 C23 C22 120.4(3) . . ?
C23 C24 C25 120.3(2) . . ?
C24 C25 C26 119.3(3) . . ?
C21 C26 C25 121.8(2) . . ?
C36 C31 C32 117.1(2) . . ?
C36 C31 Si 122.35(14) . . ?
C32 C31 Si 120.55(18) . . ?
C33 C32 C31 121.1(3) . . ?
C34 C33 C32 121.0(2) . . ?
C33 C34 C35 119.4(2) . . ?
C34 C35 C36 119.7(3) . . ?
C31 C36 C35 121.7(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 O2 -3.9(3) . . . . ?
C1 O1 C2 C3 176.46(19) . . . . ?
O2 C2 C3 C4 -17.1(3) . . . . ?
O1 C2 C3 C4 162.56(18) . . . . ?
C2 C3 C4 S -67.7(2) . . . . ?
C5 S C4 C3 -100.59(19) . . . . ?
C4 S C5 O3 -54.20(15) . . . . ?
C4 S C5 C7 67.18(14) . . . . ?
C4 S C5 Si -170.86(10) . . . . ?
C8 O5 C7 O4 -1.8(3) . . . . ?
C8 O5 C7 C5 177.26(17) . . . . ?
O3 C5 C7 O4 22.1(3) . . . . ?
S C5 C7 O4 -101.0(2) . . . . ?
Si C5 C7 O4 140.15(18) . . . . ?
O3 C5 C7 O5 -156.94(15) . . . . ?
S C5 C7 O5 79.92(16) . . . . ?
Si C5 C7 O5 -38.93(18) . . . . ?
C7 O5 C8 C11 -58.6(3) . . . . ?
C7 O5 C8 C10 66.2(3) . . . . ?
C7 O5 C8 C9 -176.8(2) . . . . ?
C6 Si C21 C26 -154.22(17) . . . . ?
C31 Si C21 C26 -29.94(18) . . . . ?
C5 Si C21 C26 84.15(17) . . . . ?
C6 Si C21 C22 27.79(19) . . . . ?
C31 Si C21 C22 152.08(16) . . . . ?
C5 Si C21 C22 -93.84(17) . . . . ?
C26 C21 C22 C23 -0.4(3) . . . . ?
Si C21 C22 C23 177.66(17) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
Si C21 C26 C25 -177.58(17) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C6 Si C31 C36 -160.63(18) . . . . ?
C21 Si C31 C36 76.27(19) . . . . ?
C5 Si C31 C36 -38.23(18) . . . . ?
C6 Si C31 C32 18.4(2) . . . . ?
C21 Si C31 C32 -104.67(18) . . . . ?
C5 Si C31 C32 140.84(18) . . . . ?
C36 C31 C32 C33 -0.3(4) . . . . ?
Si C31 C32 C33 -179.4(2) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C33 C34 C35 C36 0.4(4) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
Si C31 C36 C35 178.45(19) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?

_refine_diff_density_max         0.191
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.025



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_loy015
_database_code_depnum_ccdc_archive 'CCDC 2064772'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2021-02-24 deposited with the CCDC.	2021-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C39 H56 N4 O4 Y, 3(C F3 O3 S), C4 H10 O, 3(C H4 O)'
_chemical_formula_sum            'C49 H78 F9 N4 O17 S3 Y'
_chemical_formula_weight         1351.24

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'
F F 0.0727 0.0534 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.9751(5)
_cell_length_b                   20.8149(9)
_cell_length_c                   12.9319(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.2310(10)
_cell_angle_gamma                90
_cell_volume                     3094.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9839
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      80.63

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.389
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    3.102
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.632
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6424
_exptl_absorpt_correction_T_max  0.8979
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            127367
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.560
_diffrn_reflns_theta_max         80.719
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13286
_reflns_number_gt                13233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_max     0.956
_reflns_Friedel_fraction_full    0.980

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+1.3804P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.062(8)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         13286
_refine_ls_number_parameters     776
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Y Y 0.44619(2) 0.44859(2) 0.48774(2) 0.01549(6) Uani 1 1 d . . . . .
O1 O 0.52088(16) 0.52440(9) 0.40816(16) 0.0184(4) Uani 1 1 d . . . . .
O2 O 0.30950(17) 0.46970(10) 0.32166(16) 0.0210(4) Uani 1 1 d . . . . .
O3 O 0.32717(17) 0.52073(9) 0.53099(16) 0.0191(4) Uani 1 1 d . . . . .
O4 O 0.55292(17) 0.49923(10) 0.64400(16) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.4709(2) 0.57346(11) 0.33917(18) 0.0172(4) Uani 1 1 d . . . . .
N2 N 0.2180(2) 0.49771(12) 0.1512(2) 0.0207(5) Uani 1 1 d D . . . .
H2N H 0.209(4) 0.5222(18) 0.095(3) 0.028(10) Uiso 1 1 d D . . . .
N3 N 0.32879(19) 0.56983(11) 0.60376(18) 0.0174(4) Uani 1 1 d . . . . .
N4 N 0.6160(2) 0.55995(12) 0.79304(19) 0.0218(5) Uani 1 1 d D . . . .
H4N H 0.598(3) 0.5867(16) 0.838(3) 0.023(9) Uiso 1 1 d D . . . .
C1 C 0.3924(2) 0.61509(14) 0.3839(2) 0.0209(5) Uani 1 1 d . . . . .
H1A H 0.318749 0.591761 0.377676 0.025 Uiso 1 1 calc R U . . .
H1B H 0.373410 0.654592 0.339869 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4457(2) 0.63398(14) 0.5012(2) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.507348 0.602897 0.535936 0.026 Uiso 1 1 calc R U . . .
H2B H 0.481700 0.677025 0.504687 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3533(3) 0.63500(14) 0.5614(2) 0.0219(6) Uani 1 1 d . . . . .
H3A H 0.280142 0.651860 0.512581 0.026 Uiso 1 1 calc R U . . .
H3B H 0.378286 0.665078 0.622824 0.026 Uiso 1 1 calc R U . . .
C11 C 0.5674(2) 0.61057(14) 0.3077(2) 0.0212(5) Uani 1 1 d . . . . .
H11 H 0.537525 0.653107 0.275676 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6789(2) 0.61948(14) 0.3994(3) 0.0243(6) Uani 1 1 d . . . . .
H12A H 0.676510 0.593633 0.463034 0.029 Uiso 1 1 calc R U . . .
H12B H 0.690465 0.665204 0.420810 0.029 Uiso 1 1 calc R U . . .
C13 C 0.7758(3) 0.5958(2) 0.3521(4) 0.0412(8) Uani 1 1 d . . . . .
H13A H 0.801104 0.630348 0.311037 0.049 Uiso 1 1 calc R U . . .
H13B H 0.843910 0.580514 0.409626 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7189(3) 0.5407(2) 0.2780(4) 0.0428(9) Uani 1 1 d . . . . .
H14A H 0.714289 0.501406 0.319845 0.051 Uiso 1 1 calc R U . . .
H14B H 0.762254 0.530823 0.225040 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5964(3) 0.56718(17) 0.2219(3) 0.0283(7) Uani 1 1 d . . . . .
H15 H 0.599516 0.593721 0.158267 0.034 Uiso 1 1 calc R U . . .
C16 C 0.4979(3) 0.51789(16) 0.1877(2) 0.0256(6) Uani 1 1 d . . . . .
H16A H 0.471201 0.513390 0.108374 0.031 Uiso 1 1 calc R U . . .
H16B H 0.522636 0.475336 0.220286 0.031 Uiso 1 1 calc R U . . .
C17 C 0.4031(2) 0.54699(13) 0.2314(2) 0.0186(5) Uani 1 1 d . . . . .
H17 H 0.366938 0.583739 0.183963 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3067(2) 0.50121(13) 0.2400(2) 0.0181(5) Uani 1 1 d . . . . .
C21 C 0.1239(2) 0.45315(17) 0.1456(2) 0.0213(5) Uani 1 1 d . . . . .
C22 C 0.1336(3) 0.39053(15) 0.1107(2) 0.0265(6) Uani 1 1 d . . . . .
C23 C 0.0441(3) 0.34783(17) 0.1084(3) 0.0351(7) Uani 1 1 d . . . . .
H23 H 0.047830 0.305316 0.082801 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0508(3) 0.36629(19) 0.1427(3) 0.0376(8) Uani 1 1 d . . . . .
H24 H -0.111023 0.336359 0.141651 0.045 Uiso 1 1 calc R U . . .
C25 C -0.0578(3) 0.42845(18) 0.1787(3) 0.0324(7) Uani 1 1 d . . . . .
H25 H -0.122679 0.440684 0.203025 0.039 Uiso 1 1 calc R U . . .
C26 C 0.0290(3) 0.47334(16) 0.1798(2) 0.0262(6) Uani 1 1 d . . . . .
C27 C 0.2400(3) 0.36910(18) 0.0788(3) 0.0359(7) Uani 1 1 d . . . . .
H27A H 0.243944 0.321600 0.081432 0.043 Uiso 1 1 calc R U . . .
H27B H 0.310156 0.385800 0.132232 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2416(4) 0.3912(3) -0.0328(4) 0.0565(12) Uani 1 1 d . . . . .
H28A H 0.313075 0.376117 -0.047700 0.085 Uiso 1 1 calc R U . . .
H28B H 0.238928 0.438278 -0.035944 0.085 Uiso 1 1 calc R U . . .
H28C H 0.174002 0.373611 -0.086635 0.085 Uiso 1 1 calc R U . . .
C29 C 0.0184(3) 0.54139(18) 0.2163(3) 0.0326(7) Uani 1 1 d . . . . .
H29A H 0.097058 0.558540 0.251137 0.039 Uiso 1 1 calc R U . . .
H29B H -0.025756 0.541292 0.270578 0.039 Uiso 1 1 calc R U . . .
C30 C -0.0428(4) 0.5854(2) 0.1228(4) 0.0496(10) Uani 1 1 d . . . . .
H30A H -0.051779 0.628341 0.150679 0.074 Uiso 1 1 calc R U . . .
H30B H -0.119612 0.567802 0.086411 0.074 Uiso 1 1 calc R U . . .
H30C H 0.003782 0.588354 0.071618 0.074 Uiso 1 1 calc R U . . .
C31 C 0.2115(2) 0.57285(14) 0.6306(2) 0.0213(5) Uani 1 1 d . . . . .
H31 H 0.203282 0.614852 0.665303 0.026 Uiso 1 1 calc R U . . .
C32 C 0.1069(3) 0.56135(17) 0.5328(3) 0.0293(6) Uani 1 1 d . . . . .
H32A H 0.132552 0.548513 0.469276 0.035 Uiso 1 1 calc R U . . .
H32B H 0.058460 0.600510 0.514731 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0392(3) 0.50660(19) 0.5680(3) 0.0338(7) Uani 1 1 d . . . . .
H33A H -0.016950 0.523816 0.604413 0.041 Uiso 1 1 calc R U . . .
H33B H -0.003406 0.480546 0.505302 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1336(3) 0.46649(16) 0.6461(3) 0.0313(7) Uani 1 1 d . . . . .
H34A H 0.100230 0.440178 0.693880 0.038 Uiso 1 1 calc R U . . .
H34B H 0.173454 0.437868 0.606544 0.038 Uiso 1 1 calc R U . . .
C35 C 0.2172(2) 0.51737(15) 0.7103(2) 0.0240(6) Uani 1 1 d . . . . .
H35 H 0.188393 0.532649 0.771589 0.029 Uiso 1 1 calc R U . . .
C36 C 0.3466(3) 0.49940(15) 0.7526(2) 0.0245(6) Uani 1 1 d . . . . .
H36A H 0.370917 0.496719 0.832158 0.029 Uiso 1 1 calc R U . . .
H36B H 0.362310 0.457689 0.722596 0.029 Uiso 1 1 calc R U . . .
C37 C 0.4098(2) 0.55399(13) 0.7135(2) 0.0188(5) Uani 1 1 d . . . . .
H37 H 0.413884 0.591892 0.761920 0.023 Uiso 1 1 calc R U . . .
C38 C 0.5325(2) 0.53632(13) 0.7119(2) 0.0186(5) Uani 1 1 d . . . . .
C41 C 0.7364(2) 0.54087(15) 0.8141(2) 0.0233(6) Uani 1 1 d . . . . .
C42 C 0.7702(3) 0.48103(16) 0.8627(2) 0.0263(6) Uani 1 1 d . . . . .
C43 C 0.8876(3) 0.46516(18) 0.8842(3) 0.0334(8) Uani 1 1 d . . . . .
H43 H 0.914138 0.424944 0.916574 0.040 Uiso 1 1 calc R U . . .
C44 C 0.9661(3) 0.5068(2) 0.8593(3) 0.0365(8) Uani 1 1 d . . . . .
H44 H 1.045975 0.495326 0.876230 0.044 Uiso 1 1 calc R U . . .
C45 C 0.9299(3) 0.56486(19) 0.8103(3) 0.0338(7) Uani 1 1 d . . . . .
H45 H 0.984941 0.592818 0.793232 0.041 Uiso 1 1 calc R U . . .
C46 C 0.8130(3) 0.58308(16) 0.7854(3) 0.0281(6) Uani 1 1 d . . . . .
C47 C 0.6847(3) 0.43557(16) 0.8895(3) 0.0323(7) Uani 1 1 d . . . . .
H47A H 0.721330 0.392663 0.904577 0.039 Uiso 1 1 calc R U . . .
H47B H 0.616342 0.431416 0.825734 0.039 Uiso 1 1 calc R U . . .
C48 C 0.6430(3) 0.4564(2) 0.9862(3) 0.0417(9) Uani 1 1 d . . . . .
H48A H 0.586530 0.425188 0.997807 0.063 Uiso 1 1 calc R U . . .
H48B H 0.606307 0.498823 0.971977 0.063 Uiso 1 1 calc R U . . .
H48C H 0.709626 0.458634 1.050597 0.063 Uiso 1 1 calc R U . . .
C49 C 0.7693(3) 0.64544(19) 0.7282(3) 0.0421(8) Uani 1 1 d . . . . .
H49A H 0.702649 0.635169 0.665380 0.050 Uiso 1 1 calc R U . . .
H49B H 0.739014 0.672169 0.777663 0.050 Uiso 1 1 calc R U . . .
C50 C 0.8507(6) 0.6845(4) 0.6901(7) 0.095(3) Uani 1 1 d . . . . .
H50A H 0.807898 0.717778 0.641344 0.143 Uiso 1 1 calc R U . . .
H50B H 0.892564 0.657177 0.651721 0.143 Uiso 1 1 calc R U . . .
H50C H 0.906385 0.704754 0.751730 0.143 Uiso 1 1 calc R U . . .
S1S S 0.47428(8) 0.30149(4) 0.65209(7) 0.03224(17) Uani 1 1 d . . . . .
S2S S 0.52132(7) 0.30595(3) 0.34941(6) 0.02658(15) Uani 1 1 d . . . . .
S3S S 0.71872(8) 0.13679(4) 1.04076(6) 0.03202(17) Uani 1 1 d . . . . .
F1S F 0.4658(3) 0.33447(14) 0.8457(2) 0.0565(7) Uani 1 1 d . . . . .
F2S F 0.3796(3) 0.24531(11) 0.7873(2) 0.0619(8) Uani 1 1 d . . . . .
F3S F 0.3002(2) 0.33522(13) 0.7270(2) 0.0546(6) Uani 1 1 d . . . . .
F4S F 0.6498(3) 0.27409(13) 0.2256(2) 0.0579(7) Uani 1 1 d . . . . .
F5S F 0.6723(2) 0.37202(13) 0.2802(2) 0.0514(6) Uani 1 1 d . . . . .
F6S F 0.5200(2) 0.34465(13) 0.15578(19) 0.0495(6) Uani 1 1 d . . . . .
F7S F 0.7825(3) 0.18644(19) 0.8824(2) 0.0755(9) Uani 1 1 d . . . . .
F8S F 0.9023(3) 0.20287(19) 1.0379(4) 0.0907(13) Uani 1 1 d . . . . .
F9S F 0.7404(4) 0.25649(13) 0.9913(3) 0.0888(13) Uani 1 1 d . . . . .
O1S O 0.4889(2) 0.36951(11) 0.63117(18) 0.0290(5) Uani 1 1 d . . . . .
O2S O 0.3901(3) 0.27026(12) 0.5652(2) 0.0432(7) Uani 1 1 d . . . . .
O3S O 0.5782(3) 0.26672(14) 0.6977(2) 0.0485(7) Uani 1 1 d . . . . .
O4S O 0.4621(2) 0.36541(11) 0.36075(19) 0.0288(5) Uani 1 1 d . . . . .
O5S O 0.6165(2) 0.29154(11) 0.4428(2) 0.0362(5) Uani 1 1 d . . . . .
O6S O 0.4466(3) 0.25366(12) 0.3039(2) 0.0406(6) Uani 1 1 d . . . . .
O7S O 0.6004(2) 0.14082(16) 0.9720(2) 0.0474(7) Uani 1 1 d . . . . .
O8S O 0.7780(3) 0.07982(13) 1.0234(2) 0.0411(6) Uani 1 1 d . . . . .
O9S O 0.7344(4) 0.15395(15) 1.1504(2) 0.0569(9) Uani 1 1 d . . . . .
C1S C 0.4010(4) 0.30408(17) 0.7589(3) 0.0410(9) Uani 1 1 d . . . . .
C2S C 0.5951(4) 0.32531(19) 0.2468(3) 0.0363(8) Uani 1 1 d . . . . .
C3S C 0.7888(5) 0.1998(2) 0.9847(4) 0.0537(11) Uani 1 1 d . . . . .
C4S C 0.0757(8) 0.7561(5) 0.5875(6) 0.106(3) Uani 1 1 d D . . . .
H4SA H 0.072962 0.794286 0.631091 0.160 Uiso 1 1 calc R U . . .
H4SB H 0.006195 0.729920 0.581301 0.160 Uiso 1 1 calc R U . . .
H4SC H 0.145271 0.730910 0.621965 0.160 Uiso 1 1 calc R U . . .
C5S C 0.0800(8) 0.7765(4) 0.4771(6) 0.105(3) Uani 1 1 d D . . . .
H5SA H 0.010260 0.802320 0.441954 0.126 Uiso 1 1 calc R U . . .
H5SB H 0.149751 0.803313 0.482740 0.126 Uiso 1 1 calc R U . . .
C6S C 0.1213(11) 0.7403(6) 0.3212(8) 0.137(4) Uani 1 1 d . . . . .
H6SA H 0.138350 0.700654 0.286289 0.164 Uiso 1 1 calc R U . . .
H6SB H 0.194385 0.765248 0.345221 0.164 Uiso 1 1 calc R U . . .
C7S C 0.0341(13) 0.7791(6) 0.2396(8) 0.175(7) Uani 1 1 d . . . . .
H7SA H 0.065213 0.789105 0.178911 0.263 Uiso 1 1 calc R U . . .
H7SB H -0.038040 0.754443 0.213618 0.263 Uiso 1 1 calc R U . . .
H7SC H 0.018085 0.819140 0.272644 0.263 Uiso 1 1 calc R U . . .
O10S O 0.2806(2) 0.38125(11) 0.4755(2) 0.0294(5) Uani 1 1 d D . . . .
H10O H 0.306(4) 0.3445(15) 0.497(4) 0.041(12) Uiso 1 1 d D . . . .
O11S O 0.64618(18) 0.41729(11) 0.51745(18) 0.0258(4) Uani 1 1 d D . . . .
H11O H 0.659(4) 0.3789(13) 0.512(4) 0.037(11) Uiso 1 1 d D . . . .
O12S O 0.5893(3) 0.64203(16) 0.9511(3) 0.0513(7) Uani 1 1 d D . . . .
H12O H 0.517(3) 0.644(5) 0.949(6) 0.12(3) Uiso 1 1 d D . . . .
O13S O 0.0839(5) 0.7223(2) 0.4166(5) 0.0936(15) Uani 1 1 d . . . . .
C10S C 0.1646(3) 0.3818(2) 0.4079(3) 0.0450(9) Uani 1 1 d . . . . .
H10A H 0.115031 0.356386 0.441310 0.067 Uiso 1 1 calc R U . . .
H10B H 0.162580 0.363131 0.337820 0.067 Uiso 1 1 calc R U . . .
H10C H 0.136020 0.426084 0.397948 0.067 Uiso 1 1 calc R U . . .
C11S C 0.7533(3) 0.4440(3) 0.5743(4) 0.0589(13) Uani 1 1 d . . . . .
H11B H 0.811859 0.434014 0.536755 0.088 Uiso 1 1 calc R U . . .
H11C H 0.777552 0.425853 0.647087 0.088 Uiso 1 1 calc R U . . .
H11D H 0.745298 0.490666 0.578664 0.088 Uiso 1 1 calc R U . . .
C12S C 0.6508(7) 0.6990(3) 0.9717(5) 0.0771(19) Uani 1 1 d . . . . .
H12C H 0.611321 0.728774 1.008566 0.116 Uiso 1 1 calc R U . . .
H12D H 0.655047 0.718059 0.903671 0.116 Uiso 1 1 calc R U . . .
H12E H 0.729562 0.690492 1.017594 0.116 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
Y O1 2.2053(18) . ?
Y O3 2.2461(18) . ?
Y O4 2.3203(19) . ?
Y O2 2.3494(19) . ?
Y O10S 2.397(2) . ?
Y O11S 2.407(2) . ?
Y O1S 2.425(2) . ?
Y O4S 2.430(2) . ?
O1 N1 1.378(3) . ?
O2 C18 1.235(3) . ?
O3 N3 1.386(3) . ?
O4 C38 1.244(3) . ?
N1 C17 1.508(3) . ?
N1 C1 1.508(3) . ?
N1 C11 1.536(3) . ?
N2 C18 1.330(4) . ?
N2 C21 1.446(4) . ?
N3 C37 1.515(3) . ?
N3 C3 1.522(4) . ?
N3 C31 1.539(3) . ?
N4 C38 1.325(4) . ?
N4 C41 1.446(3) . ?
C1 C2 1.524(4) . ?
C2 C3 1.520(4) . ?
C11 C12 1.530(4) . ?
C11 C15 1.544(4) . ?
C12 C13 1.537(4) . ?
C13 C14 1.528(5) . ?
C14 C15 1.545(5) . ?
C15 C16 1.532(4) . ?
C16 C17 1.528(4) . ?
C17 C18 1.525(4) . ?
C21 C26 1.394(4) . ?
C21 C22 1.395(5) . ?
C22 C23 1.387(5) . ?
C22 C27 1.511(5) . ?
C23 C24 1.385(6) . ?
C24 C25 1.386(6) . ?
C25 C26 1.395(5) . ?
C26 C29 1.510(5) . ?
C27 C28 1.521(6) . ?
C29 C30 1.531(6) . ?
C31 C32 1.530(4) . ?
C31 C35 1.537(4) . ?
C32 C33 1.540(5) . ?
C33 C34 1.535(5) . ?
C34 C35 1.532(4) . ?
C35 C36 1.539(4) . ?
C36 C37 1.528(4) . ?
C37 C38 1.520(4) . ?
C41 C46 1.393(4) . ?
C41 C42 1.403(5) . ?
C42 C43 1.395(4) . ?
C42 C47 1.503(5) . ?
C43 C44 1.382(5) . ?
C44 C45 1.376(6) . ?
C45 C46 1.398(4) . ?
C46 C49 1.513(5) . ?
C47 C48 1.534(5) . ?
C49 C50 1.456(7) . ?
S1S O3S 1.418(3) . ?
S1S O2S 1.439(3) . ?
S1S O1S 1.461(2) . ?
S1S C1S 1.832(4) . ?
S2S O6S 1.428(3) . ?
S2S O5S 1.441(3) . ?
S2S O4S 1.454(2) . ?
S2S C2S 1.833(4) . ?
S3S O9S 1.423(3) . ?
S3S O8S 1.432(3) . ?
S3S O7S 1.450(3) . ?
S3S C3S 1.814(5) . ?
F1S C1S 1.333(5) . ?
F2S C1S 1.323(4) . ?
F3S C1S 1.330(5) . ?
F4S C2S 1.320(4) . ?
F5S C2S 1.328(5) . ?
F6S C2S 1.328(5) . ?
F7S C3S 1.334(6) . ?
F8S C3S 1.343(6) . ?
F9S C3S 1.328(7) . ?
C4S C5S 1.504(6) . ?
C5S O13S 1.380(9) . ?
C6S O13S 1.474(11) . ?
C6S C7S 1.497(13) . ?
O10S C10S 1.420(4) . ?
O11S C11S 1.402(4) . ?
O12S C12S 1.382(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y O3 90.36(7) . . ?
O1 Y O4 83.39(7) . . ?
O3 Y O4 73.31(7) . . ?
O1 Y O2 73.11(7) . . ?
O3 Y O2 76.95(7) . . ?
O4 Y O2 141.68(7) . . ?
O1 Y O10S 145.44(8) . . ?
O3 Y O10S 80.59(8) . . ?
O4 Y O10S 124.55(8) . . ?
O2 Y O10S 72.36(8) . . ?
O1 Y O11S 75.70(7) . . ?
O3 Y O11S 144.45(7) . . ?
O4 Y O11S 72.70(7) . . ?
O2 Y O11S 127.19(7) . . ?
O10S Y O11S 128.32(8) . . ?
O1 Y O1S 144.71(8) . . ?
O3 Y O1S 106.03(8) . . ?
O4 Y O1S 72.25(8) . . ?
O2 Y O1S 140.37(8) . . ?
O10S Y O1S 69.34(8) . . ?
O11S Y O1S 72.93(8) . . ?
O1 Y O4S 94.34(8) . . ?
O3 Y O4S 145.06(8) . . ?
O4 Y O4S 141.62(7) . . ?
O2 Y O4S 71.44(8) . . ?
O10S Y O4S 76.04(8) . . ?
O11S Y O4S 69.66(8) . . ?
O1S Y O4S 89.64(8) . . ?
N1 O1 Y 132.32(15) . . ?
C18 O2 Y 136.56(18) . . ?
N3 O3 Y 140.60(15) . . ?
C38 O4 Y 136.70(18) . . ?
O1 N1 C17 110.6(2) . . ?
O1 N1 C1 112.4(2) . . ?
C17 N1 C1 109.4(2) . . ?
O1 N1 C11 108.79(19) . . ?
C17 N1 C11 100.9(2) . . ?
C1 N1 C11 114.1(2) . . ?
C18 N2 C21 120.1(2) . . ?
O3 N3 C37 111.1(2) . . ?
O3 N3 C3 112.3(2) . . ?
C37 N3 C3 113.2(2) . . ?
O3 N3 C31 110.05(19) . . ?
C37 N3 C31 100.58(19) . . ?
C3 N3 C31 109.0(2) . . ?
C38 N4 C41 122.6(2) . . ?
N1 C1 C2 113.4(2) . . ?
C3 C2 C1 110.5(2) . . ?
C2 C3 N3 114.4(2) . . ?
C12 C11 N1 114.4(2) . . ?
C12 C11 C15 107.8(2) . . ?
N1 C11 C15 103.5(2) . . ?
C11 C12 C13 104.2(3) . . ?
C14 C13 C12 103.6(3) . . ?
C13 C14 C15 103.0(3) . . ?
C16 C15 C11 106.8(2) . . ?
C16 C15 C14 116.7(3) . . ?
C11 C15 C14 104.2(3) . . ?
C17 C16 C15 102.7(2) . . ?
N1 C17 C18 112.6(2) . . ?
N1 C17 C16 102.9(2) . . ?
C18 C17 C16 115.8(2) . . ?
O2 C18 N2 122.2(2) . . ?
O2 C18 C17 123.7(2) . . ?
N2 C18 C17 114.1(2) . . ?
C26 C21 C22 122.3(3) . . ?
C26 C21 N2 118.9(3) . . ?
C22 C21 N2 118.7(2) . . ?
C23 C22 C21 118.1(3) . . ?
C23 C22 C27 120.7(3) . . ?
C21 C22 C27 121.2(3) . . ?
C24 C23 C22 120.9(3) . . ?
C23 C24 C25 120.0(3) . . ?
C24 C25 C26 120.9(3) . . ?
C21 C26 C25 117.8(3) . . ?
C21 C26 C29 122.0(3) . . ?
C25 C26 C29 120.2(3) . . ?
C22 C27 C28 113.9(3) . . ?
C26 C29 C30 112.3(3) . . ?
C32 C31 C35 108.0(2) . . ?
C32 C31 N3 113.2(2) . . ?
C35 C31 N3 104.4(2) . . ?
C31 C32 C33 104.4(3) . . ?
C34 C33 C32 104.2(2) . . ?
C35 C34 C33 103.3(3) . . ?
C34 C35 C31 104.8(2) . . ?
C34 C35 C36 117.7(3) . . ?
C31 C35 C36 105.8(2) . . ?
C37 C36 C35 104.2(2) . . ?
N3 C37 C38 114.1(2) . . ?
N3 C37 C36 103.0(2) . . ?
C38 C37 C36 113.2(2) . . ?
O4 C38 N4 122.4(2) . . ?
O4 C38 C37 122.7(2) . . ?
N4 C38 C37 114.7(2) . . ?
C46 C41 C42 123.4(3) . . ?
C46 C41 N4 118.2(3) . . ?
C42 C41 N4 118.4(3) . . ?
C43 C42 C41 116.6(3) . . ?
C43 C42 C47 121.2(3) . . ?
C41 C42 C47 122.2(3) . . ?
C44 C43 C42 121.2(3) . . ?
C45 C44 C43 120.7(3) . . ?
C44 C45 C46 120.7(3) . . ?
C41 C46 C45 117.3(3) . . ?
C41 C46 C49 120.5(3) . . ?
C45 C46 C49 122.2(3) . . ?
C42 C47 C48 114.0(3) . . ?
C50 C49 C46 118.1(4) . . ?
O3S S1S O2S 115.86(19) . . ?
O3S S1S O1S 115.79(18) . . ?
O2S S1S O1S 112.79(15) . . ?
O3S S1S C1S 104.56(18) . . ?
O2S S1S C1S 102.91(19) . . ?
O1S S1S C1S 102.62(15) . . ?
O6S S2S O5S 116.41(16) . . ?
O6S S2S O4S 115.07(16) . . ?
O5S S2S O4S 112.73(14) . . ?
O6S S2S C2S 104.01(18) . . ?
O5S S2S C2S 102.95(18) . . ?
O4S S2S C2S 103.48(16) . . ?
O9S S3S O8S 115.56(17) . . ?
O9S S3S O7S 115.5(2) . . ?
O8S S3S O7S 113.21(18) . . ?
O9S S3S C3S 105.7(2) . . ?
O8S S3S C3S 103.4(2) . . ?
O7S S3S C3S 101.3(2) . . ?
S1S O1S Y 142.07(15) . . ?
S2S O4S Y 143.82(14) . . ?
F2S C1S F3S 107.9(4) . . ?
F2S C1S F1S 108.5(3) . . ?
F3S C1S F1S 107.1(3) . . ?
F2S C1S S1S 110.7(2) . . ?
F3S C1S S1S 111.4(3) . . ?
F1S C1S S1S 111.1(3) . . ?
F4S C2S F5S 108.6(3) . . ?
F4S C2S F6S 108.3(3) . . ?
F5S C2S F6S 107.7(3) . . ?
F4S C2S S2S 109.9(3) . . ?
F5S C2S S2S 110.9(3) . . ?
F6S C2S S2S 111.4(3) . . ?
F9S C3S F7S 110.1(4) . . ?
F9S C3S F8S 108.8(4) . . ?
F7S C3S F8S 106.7(5) . . ?
F9S C3S S3S 111.0(4) . . ?
F7S C3S S3S 110.0(3) . . ?
F8S C3S S3S 110.2(3) . . ?
O13S C5S C4S 108.8(7) . . ?
O13S C6S C7S 114.4(10) . . ?
C10S O10S Y 133.3(2) . . ?
C11S O11S Y 134.4(2) . . ?
C5S O13S C6S 109.4(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
Y O1 N1 C17 -68.7(3) . . . . ?
Y O1 N1 C1 53.9(3) . . . . ?
Y O1 N1 C11 -178.70(17) . . . . ?
Y O3 N3 C37 -36.7(3) . . . . ?
Y O3 N3 C3 91.2(3) . . . . ?
Y O3 N3 C31 -147.2(2) . . . . ?
O1 N1 C1 C2 45.9(3) . . . . ?
C17 N1 C1 C2 169.2(2) . . . . ?
C11 N1 C1 C2 -78.6(3) . . . . ?
N1 C1 C2 C3 -143.0(2) . . . . ?
C1 C2 C3 N3 84.2(3) . . . . ?
O3 N3 C3 C2 -40.5(3) . . . . ?
C37 N3 C3 C2 86.3(3) . . . . ?
C31 N3 C3 C2 -162.7(2) . . . . ?
O1 N1 C11 C12 -38.7(3) . . . . ?
C17 N1 C11 C12 -155.1(2) . . . . ?
C1 N1 C11 C12 87.7(3) . . . . ?
O1 N1 C11 C15 78.2(3) . . . . ?
C17 N1 C11 C15 -38.1(3) . . . . ?
C1 N1 C11 C15 -155.3(2) . . . . ?
N1 C11 C12 C13 128.6(3) . . . . ?
C15 C11 C12 C13 14.1(3) . . . . ?
C11 C12 C13 C14 -34.6(4) . . . . ?
C12 C13 C14 C15 42.0(4) . . . . ?
C12 C11 C15 C16 135.6(3) . . . . ?
N1 C11 C15 C16 14.1(3) . . . . ?
C12 C11 C15 C14 11.5(3) . . . . ?
N1 C11 C15 C14 -110.1(3) . . . . ?
C13 C14 C15 C16 -150.2(3) . . . . ?
C13 C14 C15 C11 -32.7(4) . . . . ?
C11 C15 C16 C17 15.2(3) . . . . ?
C14 C15 C16 C17 131.3(3) . . . . ?
O1 N1 C17 C18 59.0(3) . . . . ?
C1 N1 C17 C18 -65.4(3) . . . . ?
C11 N1 C17 C18 174.0(2) . . . . ?
O1 N1 C17 C16 -66.4(3) . . . . ?
C1 N1 C17 C16 169.3(2) . . . . ?
C11 N1 C17 C16 48.7(2) . . . . ?
C15 C16 C17 N1 -39.6(3) . . . . ?
C15 C16 C17 C18 -162.8(2) . . . . ?
Y O2 C18 N2 171.81(19) . . . . ?
Y O2 C18 C17 -8.1(4) . . . . ?
C21 N2 C18 O2 -3.8(4) . . . . ?
C21 N2 C18 C17 176.1(2) . . . . ?
N1 C17 C18 O2 -26.5(4) . . . . ?
C16 C17 C18 O2 91.4(3) . . . . ?
N1 C17 C18 N2 153.6(2) . . . . ?
C16 C17 C18 N2 -88.5(3) . . . . ?
C18 N2 C21 C26 89.3(3) . . . . ?
C18 N2 C21 C22 -87.7(3) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
N2 C21 C22 C23 178.3(3) . . . . ?
C26 C21 C22 C27 -177.2(3) . . . . ?
N2 C21 C22 C27 -0.3(4) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C27 C22 C23 C24 176.7(3) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
N2 C21 C26 C25 -176.8(3) . . . . ?
C22 C21 C26 C29 -179.3(3) . . . . ?
N2 C21 C26 C29 3.7(4) . . . . ?
C24 C25 C26 C21 -1.2(5) . . . . ?
C24 C25 C26 C29 178.3(3) . . . . ?
C23 C22 C27 C28 103.4(4) . . . . ?
C21 C22 C27 C28 -78.1(4) . . . . ?
C21 C26 C29 C30 88.7(4) . . . . ?
C25 C26 C29 C30 -90.8(4) . . . . ?
O3 N3 C31 C32 -39.6(3) . . . . ?
C37 N3 C31 C32 -156.8(2) . . . . ?
C3 N3 C31 C32 84.0(3) . . . . ?
O3 N3 C31 C35 77.7(2) . . . . ?
C37 N3 C31 C35 -39.5(3) . . . . ?
C3 N3 C31 C35 -158.7(2) . . . . ?
C35 C31 C32 C33 11.3(3) . . . . ?
N3 C31 C32 C33 126.4(3) . . . . ?
C31 C32 C33 C34 -31.4(3) . . . . ?
C32 C33 C34 C35 39.7(3) . . . . ?
C33 C34 C35 C31 -32.3(3) . . . . ?
C33 C34 C35 C36 -149.5(3) . . . . ?
C32 C31 C35 C34 13.1(3) . . . . ?
N3 C31 C35 C34 -107.7(2) . . . . ?
C32 C31 C35 C36 138.2(2) . . . . ?
N3 C31 C35 C36 17.4(3) . . . . ?
C34 C35 C36 C37 128.1(3) . . . . ?
C31 C35 C36 C37 11.4(3) . . . . ?
O3 N3 C37 C38 53.7(3) . . . . ?
C3 N3 C37 C38 -73.8(3) . . . . ?
C31 N3 C37 C38 170.2(2) . . . . ?
O3 N3 C37 C36 -69.5(2) . . . . ?
C3 N3 C37 C36 163.1(2) . . . . ?
C31 N3 C37 C36 47.0(2) . . . . ?
C35 C36 C37 N3 -36.6(3) . . . . ?
C35 C36 C37 C38 -160.3(2) . . . . ?
Y O4 C38 N4 -176.9(2) . . . . ?
Y O4 C38 C37 7.9(4) . . . . ?
C41 N4 C38 O4 -4.8(4) . . . . ?
C41 N4 C38 C37 170.7(3) . . . . ?
N3 C37 C38 O4 -44.6(4) . . . . ?
C36 C37 C38 O4 72.8(3) . . . . ?
N3 C37 C38 N4 139.9(2) . . . . ?
C36 C37 C38 N4 -102.7(3) . . . . ?
C38 N4 C41 C46 103.7(3) . . . . ?
C38 N4 C41 C42 -76.6(4) . . . . ?
C46 C41 C42 C43 1.3(4) . . . . ?
N4 C41 C42 C43 -178.3(3) . . . . ?
C46 C41 C42 C47 -178.0(3) . . . . ?
N4 C41 C42 C47 2.3(4) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C47 C42 C43 C44 179.8(3) . . . . ?
C42 C43 C44 C45 -1.4(5) . . . . ?
C43 C44 C45 C46 0.5(5) . . . . ?
C42 C41 C46 C45 -2.2(5) . . . . ?
N4 C41 C46 C45 177.5(3) . . . . ?
C42 C41 C46 C49 177.0(3) . . . . ?
N4 C41 C46 C49 -3.4(4) . . . . ?
C44 C45 C46 C41 1.2(5) . . . . ?
C44 C45 C46 C49 -177.9(3) . . . . ?
C43 C42 C47 C48 107.4(4) . . . . ?
C41 C42 C47 C48 -73.3(4) . . . . ?
C41 C46 C49 C50 -173.7(5) . . . . ?
C45 C46 C49 C50 5.4(7) . . . . ?
O3S S1S O1S Y 122.1(2) . . . . ?
O2S S1S O1S Y -14.6(3) . . . . ?
C1S S1S O1S Y -124.7(3) . . . . ?
O6S S2S O4S Y 127.0(2) . . . . ?
O5S S2S O4S Y -9.8(3) . . . . ?
C2S S2S O4S Y -120.3(3) . . . . ?
O3S S1S C1S F2S -59.4(4) . . . . ?
O2S S1S C1S F2S 62.0(4) . . . . ?
O1S S1S C1S F2S 179.3(3) . . . . ?
O3S S1S C1S F3S -179.5(3) . . . . ?
O2S S1S C1S F3S -58.0(3) . . . . ?
O1S S1S C1S F3S 59.3(3) . . . . ?
O3S S1S C1S F1S 61.2(3) . . . . ?
O2S S1S C1S F1S -177.4(3) . . . . ?
O1S S1S C1S F1S -60.1(3) . . . . ?
O6S S2S C2S F4S -57.2(3) . . . . ?
O5S S2S C2S F4S 64.6(3) . . . . ?
O4S S2S C2S F4S -177.8(3) . . . . ?
O6S S2S C2S F5S -177.3(3) . . . . ?
O5S S2S C2S F5S -55.5(3) . . . . ?
O4S S2S C2S F5S 62.1(3) . . . . ?
O6S S2S C2S F6S 62.7(3) . . . . ?
O5S S2S C2S F6S -175.4(3) . . . . ?
O4S S2S C2S F6S -57.8(3) . . . . ?
O9S S3S C3S F9S -60.3(4) . . . . ?
O8S S3S C3S F9S 177.9(3) . . . . ?
O7S S3S C3S F9S 60.5(4) . . . . ?
O9S S3S C3S F7S 177.6(4) . . . . ?
O8S S3S C3S F7S 55.8(4) . . . . ?
O7S S3S C3S F7S -61.6(4) . . . . ?
O9S S3S C3S F8S 60.3(4) . . . . ?
O8S S3S C3S F8S -61.5(4) . . . . ?
O7S S3S C3S F8S -178.9(4) . . . . ?
C4S C5S O13S C6S -164.0(8) . . . . ?
C7S C6S O13S C5S -69.2(13) . . . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.059



