# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_PL-S2_auto
_database_code_depnum_ccdc_archive 'CCDC 2247494'
loop_
_audit_author_name
_audit_author_address
'BEATRIZ GIL HERNANDEZ'
;UNIVERSIDAD DE LA LAGUNA
Spain
;
_audit_update_record             
;
2023-04-25 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_PL-S2_auto          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C8A Check 
RESPONSE: Carbon atoms of the "A" 4-fluorophenyl ring of the tris-urea receptor
display disorder, so that the ellipsoids behave not properly. SIMU
restraints were used but still the ellipsoids are not ideally shaped.
Nevertheless,this fact does not indicate wrong atom-type assignment. 
;
_vrf_PLAT242_PL-S2_auto          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C7A Check 
RESPONSE: Same explanation than the previous alert.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H132 F6 N16 O10 S'
_chemical_formula_weight         1696.13

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   27.2148(9)
_cell_length_b                   13.1020(4)
_cell_length_c                   28.9686(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.483(4)
_cell_angle_gamma                90
_cell_volume                     9400.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7475
_cell_measurement_theta_min      4.5550
_cell_measurement_theta_max      71.5850
_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_F_000             3640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.918
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.83761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.5953
_diffrn_reflns_number            20122
_diffrn_reflns_av_unetI/netI     0.0180
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.569
_diffrn_reflns_theta_max         72.503
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9108
_reflns_number_gt                6797
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXS-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1861P)²+3.6326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9108
_refine_ls_number_parameters     569
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0778
_refine_ls_wR_factor_ref         0.2821
_refine_ls_wR_factor_gt          0.2522
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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
S1 S 0.250000 0.250000 0.250000 0.0571(2) Uani 1 2 d S . P . .
O1 O 0.21319(14) 0.1659(3) 0.25237(14) 0.0724(8) Uani 0.5 1 d . . P . .
O2 O 0.30230(14) 0.2026(3) 0.26001(15) 0.0770(9) Uani 0.5 1 d . . P . .
O3 O 0.22618(14) 0.2825(3) 0.19488(13) 0.0730(8) Uani 0.5 1 d . . P . .
O4 O 0.2526(2) 0.3306(3) 0.28147(17) 0.0922(12) Uani 0.5 1 d . . P . .
F1A F 0.57017(19) 0.4462(6) 0.29938(19) 0.297(4) Uani 1 1 d . . . . .
F1B F -0.03142(11) 0.5091(2) 0.10584(12) 0.1457(10) Uani 1 1 d . . . . .
F1C F 0.16994(19) -0.0949(3) 0.45391(15) 0.1910(16) Uani 1 1 d . . . . .
O1A O 0.37846(10) 0.2000(2) 0.13730(11) 0.1161(9) Uani 1 1 d . . . . .
O1B O 0.07308(9) 0.0728(2) 0.08535(9) 0.1031(7) Uani 1 1 d . . . . .
O1C O 0.30547(12) -0.15981(16) 0.31772(10) 0.1042(7) Uani 1 1 d . . . . .
N1 N 0.25948(9) -0.04229(18) 0.15158(9) 0.0764(6) Uani 1 1 d . . . . .
N1A N 0.30358(11) 0.1701(2) 0.15026(11) 0.0898(7) Uani 1 1 d . . . . .
H1A H 0.285089 0.187080 0.166979 0.108 Uiso 1 1 calc R U . . .
N1B N 0.15763(10) 0.0506(2) 0.14570(14) 0.1114(11) Uani 1 1 d . . . . .
H1B H 0.184091 0.080061 0.169881 0.134 Uiso 1 1 calc R U . . .
N1C N 0.30111(11) -0.02812(19) 0.26550(10) 0.0876(7) Uani 1 1 d . . . . .
H1C H 0.292128 0.034710 0.258170 0.105 Uiso 1 1 calc R U . . .
C1A C 0.29065(14) -0.0091(3) 0.12363(12) 0.0909(9) Uani 1 1 d . . . . .
H1AA H 0.281415 -0.051571 0.093786 0.109 Uiso 1 1 calc R U . . .
H1AB H 0.328799 -0.018288 0.144819 0.109 Uiso 1 1 calc R U . . .
C1B C 0.20530(13) -0.0714(3) 0.11628(16) 0.1020(11) Uani 1 1 d . . . . .
H1BA H 0.195417 -0.031782 0.085440 0.122 Uiso 1 1 calc R U . . .
H1BB H 0.205623 -0.142745 0.107480 0.122 Uiso 1 1 calc R U . . .
C1C C 0.28719(14) -0.1241(2) 0.18845(14) 0.0892(8) Uani 1 1 d . . . . .
H1CA H 0.306100 -0.168359 0.174385 0.107 Uiso 1 1 calc R U . . .
H1CB H 0.260543 -0.164900 0.194247 0.107 Uiso 1 1 calc R U . . .
C1D C 0.04460(12) 0.0674(2) -0.05184(13) 0.0877(8) Uani 1 1 d . . . . .
H1DA H 0.054302 0.065265 -0.015636 0.105 Uiso 1 1 calc R U . . .
H1DB H 0.013078 0.024310 -0.068013 0.105 Uiso 1 1 calc R U . . .
C1E C 0.07697(12) 0.2463(2) -0.04908(13) 0.0850(8) Uani 1 1 d . . . . .
H1EA H 0.101307 0.227386 -0.064418 0.102 Uiso 1 1 calc R U . . .
H1EB H 0.064502 0.315084 -0.060138 0.102 Uiso 1 1 calc R U . . .
C1F C -0.01313(13) 0.2031(3) -0.04962(13) 0.0937(9) Uani 1 1 d . . . . .
H1FA H -0.042845 0.155180 -0.063602 0.112 Uiso 1 1 calc R U . . .
H1FB H 0.003127 0.193685 -0.013129 0.112 Uiso 1 1 calc R U . . .
C1G C 0.00594(12) 0.1860(3) -0.12694(11) 0.0912(9) Uani 1 1 d . . . . .
H1GA H 0.001478 0.258083 -0.135236 0.109 Uiso 1 1 calc R U . . .
H1GB H 0.032491 0.159591 -0.138132 0.109 Uiso 1 1 calc R U . . .
N2 N 0.02851(9) 0.1753(2) -0.06965(9) 0.0783(6) Uani 1 1 d . . . . .
N2A N 0.37293(12) 0.2578(2) 0.20889(12) 0.0975(8) Uani 1 1 d . . . . .
H2A H 0.353357 0.260737 0.225757 0.117 Uiso 1 1 calc R U . . .
N2B N 0.11815(9) 0.2049(2) 0.13728(9) 0.0859(7) Uani 1 1 d . . . . .
H2B H 0.150108 0.223065 0.157921 0.103 Uiso 1 1 calc R U . . .
N2C N 0.26264(12) -0.01171(19) 0.32119(10) 0.0896(7) Uani 1 1 d . . . . .
H2C H 0.257605 0.050139 0.310273 0.108 Uiso 1 1 calc R U . . .
C2A C 0.28039(15) 0.1014(3) 0.10747(13) 0.0970(9) Uani 1 1 d . . . . .
H2AA H 0.295807 0.115810 0.083383 0.116 Uiso 1 1 calc R U . . .
H2AB H 0.241783 0.113098 0.090597 0.116 Uiso 1 1 calc R U . . .
C2B C 0.16444(15) -0.0568(3) 0.1356(2) 0.1271(16) Uani 1 1 d . . . . .
H2BA H 0.174371 -0.095500 0.166728 0.153 Uiso 1 1 calc R U . . .
H2BB H 0.130273 -0.083211 0.111135 0.153 Uiso 1 1 calc R U . . .
C2C C 0.32678(13) -0.0813(3) 0.23812(13) 0.0912(8) Uani 1 1 d . . . . .
H2CA H 0.348291 -0.136719 0.258967 0.109 Uiso 1 1 calc R U . . .
H2CB H 0.351012 -0.034886 0.231731 0.109 Uiso 1 1 calc R U . . .
C2D C 0.08977(16) 0.0212(3) -0.06106(17) 0.1061(11) Uani 1 1 d . . . . .
H2DA H 0.121280 0.065001 -0.047310 0.127 Uiso 1 1 calc R U . . .
H2DB H 0.079371 0.013936 -0.097229 0.127 Uiso 1 1 calc R U . . .
C2E C 0.10856(16) 0.2478(4) 0.00735(16) 0.1123(12) Uani 1 1 d D . . . .
H2EA H 0.119788 0.179144 0.019690 0.135 Uiso 1 1 calc R U . A 1
H2EB H 0.086207 0.273907 0.023486 0.135 Uiso 1 1 calc R U . A 1
C2F C -0.03584(19) 0.3087(4) -0.0606(2) 0.1228(14) Uani 1 1 d . . . . .
H2FA H -0.047285 0.323791 -0.096312 0.147 Uiso 1 1 calc R U . . .
H2FB H -0.008255 0.357677 -0.041199 0.147 Uiso 1 1 calc R U . . .
C2G C -0.04632(16) 0.1339(5) -0.15641(14) 0.1298(16) Uani 1 1 d . . . . .
H2GA H -0.073390 0.157912 -0.145310 0.156 Uiso 1 1 calc R U . . .
H2GB H -0.042180 0.060892 -0.150676 0.156 Uiso 1 1 calc R U . . .
C3A C 0.35358(13) 0.2075(3) 0.16413(13) 0.0857(8) Uani 1 1 d . . . . .
C3B C 0.11349(11) 0.1066(3) 0.12027(11) 0.0832(8) Uani 1 1 d . . . . .
C3C C 0.29058(12) -0.0732(2) 0.30233(11) 0.0787(7) Uani 1 1 d . . . . .
C3D C 0.10300(19) -0.0827(3) -0.0357(2) 0.1254(14) Uani 1 1 d . . . . .
H3DA H 0.108284 -0.074932 -0.000639 0.151 Uiso 1 1 calc R U . . .
H3DB H 0.072064 -0.127038 -0.052159 0.151 Uiso 1 1 calc R U . . .
C3E C 0.1593(6) 0.3176(11) 0.0208(5) 0.134(5) Uani 0.75(6) 1 d D . P B 1
H3E1 H 0.153389 0.381276 0.009070 0.161 Uiso 0.75(6) 1 d DR U P B 1
H3E2 H 0.141085 0.305543 0.038316 0.161 Uiso 0.75(6) 1 d DR U P B 1
C3EX C 0.141(3) 0.345(4) 0.014(3) 0.22(3) Uani 0.25(6) 1 d D . P B 2
H3E3 H 0.119127 0.404095 0.012246 0.265 Uiso 0.25(6) 1 calc R U P B 2
H3E4 H 0.154232 0.350154 -0.012424 0.265 Uiso 0.25(6) 1 calc R U P B 2
C3F C -0.08383(19) 0.3179(4) -0.04654(18) 0.1224(14) Uani 1 1 d . . . . .
H3FA H -0.113932 0.280225 -0.071250 0.147 Uiso 1 1 calc R U . . .
H3FB H -0.074410 0.285808 -0.013793 0.147 Uiso 1 1 calc R U . . .
C3G C -0.0643(2) 0.1565(6) -0.21237(17) 0.156(2) Uani 1 1 d . . . . .
H3GA H -0.064703 0.229863 -0.217056 0.187 Uiso 1 1 calc R U . . .
H3GB H -0.038093 0.127923 -0.223442 0.187 Uiso 1 1 calc R U . . .
C4A C 0.42336(11) 0.3053(3) 0.22883(11) 0.1103(12) Uani 1 1 d G U . . .
C5A C 0.44070(12) 0.3729(3) 0.20171(11) 0.1269(14) Uani 1 1 d G U . . .
H5A H 0.418911 0.386233 0.167784 0.152 Uiso 1 1 calc R U . . .
C6A C 0.49058(14) 0.4206(3) 0.22529(15) 0.155(2) Uani 1 1 d G U . . .
H6A H 0.502180 0.465860 0.207150 0.186 Uiso 1 1 calc R U . . .
C7A C 0.52314(13) 0.4007(4) 0.27600(15) 0.185(3) Uani 1 1 d G U . . .
C8A C 0.50581(17) 0.3330(5) 0.30312(11) 0.282(6) Uani 1 1 d G U . . .
H8A H 0.527599 0.319691 0.337041 0.338 Uiso 1 1 calc R U . . .
C9A C 0.45593(17) 0.2853(4) 0.27953(12) 0.250(5) Uani 1 1 d G U . . .
H9A H 0.444330 0.240062 0.297675 0.300 Uiso 1 1 calc R U . . .
C4B C 0.07886(11) 0.2795(3) 0.12611(10) 0.0789(7) Uani 1 1 d . . . . .
C4C C 0.24123(14) -0.0370(2) 0.35602(11) 0.0839(8) Uani 1 1 d . . . . .
C4D C 0.1501(3) -0.1327(5) -0.0364(3) 0.166(2) Uani 1 1 d . . . . .
H4DA H 0.143258 -0.150717 -0.070677 0.250 Uiso 1 1 calc R U . . .
H4DB H 0.157784 -0.193285 -0.015995 0.250 Uiso 1 1 calc R U . . .
H4DC H 0.180443 -0.087272 -0.023118 0.250 Uiso 1 1 calc R U . . .
C4E C 0.1960(4) 0.3006(10) 0.0064(5) 0.162(5) Uani 0.558(12) 1 d . . P B 1
H4E1 H 0.212084 0.235445 0.019062 0.244 Uiso 0.558(12) 1 calc R U P B 1
H4E2 H 0.222944 0.352965 0.019139 0.244 Uiso 0.558(12) 1 calc R U P B 1
H4E3 H 0.181037 0.300229 -0.029977 0.244 Uiso 0.558(12) 1 calc R U P B 1
C4EX C 0.1895(6) 0.3349(12) 0.0680(7) 0.187(8) Uani 0.442(12) 1 d . . P B 2
H4E4 H 0.176112 0.312056 0.092112 0.281 Uiso 0.442(12) 1 calc R U P B 2
H4E5 H 0.206568 0.400224 0.078272 0.281 Uiso 0.442(12) 1 calc R U P B 2
H4E6 H 0.215333 0.286580 0.066500 0.281 Uiso 0.442(12) 1 calc R U P B 2
C4F C -0.1016(2) 0.4233(5) -0.0441(2) 0.151(2) Uani 1 1 d . . . . .
H4FA H -0.113298 0.454570 -0.076920 0.227 Uiso 1 1 calc R U . . .
H4FB H -0.072119 0.461627 -0.019915 0.227 Uiso 1 1 calc R U . . .
H4FC H -0.130982 0.422288 -0.033937 0.227 Uiso 1 1 calc R U . . .
C4G C -0.1187(3) 0.1149(8) -0.2449(2) 0.213(4) Uani 1 1 d . . . . .
H4GA H -0.145708 0.152047 -0.238681 0.320 Uiso 1 1 calc R U . . .
H4GB H -0.120210 0.044121 -0.237157 0.320 Uiso 1 1 calc R U . . .
H4GC H -0.125109 0.121884 -0.279979 0.320 Uiso 1 1 calc R U . . .
C5B C 0.09530(13) 0.3749(3) 0.14677(13) 0.0912(9) Uani 1 1 d . . . . .
H5B H 0.131899 0.387287 0.165497 0.109 Uiso 1 1 calc R U . . .
C5C C 0.25133(18) -0.1264(3) 0.38288(16) 0.1041(10) Uani 1 1 d . . . . .
H5C H 0.274222 -0.174847 0.378835 0.125 Uiso 1 1 calc R U . . .
C6B C 0.05925(16) 0.4516(3) 0.14045(16) 0.1071(11) Uani 1 1 d . . . . .
H6B H 0.070821 0.515631 0.154612 0.129 Uiso 1 1 calc R U . . .
C6C C 0.2272(3) -0.1450(4) 0.4164(2) 0.1342(16) Uani 1 1 d . . . . .
H6C H 0.234273 -0.205709 0.434670 0.161 Uiso 1 1 calc R U . . .
C7B C 0.00470(16) 0.4316(3) 0.11226(15) 0.1060(11) Uani 1 1 d . . . . .
C7C C 0.1939(2) -0.0754(4) 0.42225(19) 0.1313(15) Uani 1 1 d . . . . .
C8B C -0.01291(14) 0.3407(4) 0.09156(14) 0.1052(11) Uani 1 1 d . . . . .
H8B H -0.049666 0.329436 0.073107 0.126 Uiso 1 1 calc R U . . .
C8C C 0.1855(3) 0.0156(5) 0.3977(2) 0.163(2) Uani 1 1 d . . . . .
H8C H 0.164384 0.065363 0.403534 0.196 Uiso 1 1 calc R U . . .
C9B C 0.02371(13) 0.2629(3) 0.09760(13) 0.0958(9) Uani 1 1 d . . . . .
H9B H 0.011607 0.199648 0.082689 0.115 Uiso 1 1 calc R U . . .
C9C C 0.2085(3) 0.0340(4) 0.3640(2) 0.150(2) Uani 1 1 d . . . . .
H9C H 0.201735 0.095466 0.346382 0.180 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O4 1.377(4) 7 ?
S1 O4 1.377(4) . ?
S1 O2 1.467(3) 7 ?
S1 O2 1.467(3) . ?
S1 O1 1.510(3) 7 ?
S1 O1 1.510(3) . ?
S1 O3 1.514(3) 7 ?
S1 O3 1.514(3) . ?
O1 O4 1.608(5) 7 ?
O1 O2 1.775(5) 7 ?
O2 O4 1.542(6) 7 ?
O2 O3 1.785(5) 7 ?
O3 O4 1.634(6) 7 ?
F1A C7A 1.317(4) . ?
F1B C7B 1.372(5) . ?
F1C C7C 1.352(5) . ?
O1A C3A 1.228(3) . ?
O1B C3B 1.227(3) . ?
O1C C3C 1.226(3) . ?
N1 C1B 1.454(4) . ?
N1 C1A 1.461(4) . ?
N1 C1C 1.480(4) . ?
N1A C3A 1.342(4) . ?
N1A C2A 1.448(4) . ?
N1B C3B 1.338(5) . ?
N1B C2B 1.465(5) . ?
N1C C3C 1.350(4) . ?
N1C C2C 1.436(4) . ?
C1A C2A 1.511(5) . ?
C1B C2B 1.450(6) . ?
C1C C2C 1.503(5) . ?
C1D C2D 1.490(5) . ?
C1D N2 1.507(4) . ?
C1E C2E 1.499(5) . ?
C1E N2 1.519(4) . ?
C1F C2F 1.495(6) . ?
C1F N2 1.516(4) . ?
C1G C2G 1.487(5) . ?
C1G N2 1.519(4) . ?
N2A C3A 1.352(4) . ?
N2A C4A 1.395(3) . ?
N2B C3B 1.366(4) . ?
N2B C4B 1.385(4) . ?
N2C C3C 1.367(4) . ?
N2C C4C 1.398(4) . ?
C2D C3D 1.518(6) . ?
C2E C3EX 1.511(19) . ?
C2E C3E 1.565(9) . ?
C2F C3F 1.525(5) . ?
C2G C3G 1.516(6) . ?
C3D C4D 1.447(7) . ?
C3E C4E 1.250(19) . ?
C3EX C4EX 1.58(10) . ?
C3F C4F 1.475(7) . ?
C3G C4G 1.490(9) . ?
C4A C5A 1.3900 . ?
C4A C9A 1.3900 . ?
C5A C6A 1.3900 . ?
C6A C7A 1.3900 . ?
C7A C8A 1.3900 . ?
C8A C9A 1.3900 . ?
C4B C5B 1.378(5) . ?
C4B C9B 1.398(4) . ?
C4C C9C 1.370(5) . ?
C4C C5C 1.370(5) . ?
C5B C6B 1.362(5) . ?
C5C C6C 1.400(6) . ?
C6B C7B 1.391(6) . ?
C6C C7C 1.346(7) . ?
C7B C8B 1.330(6) . ?
C7C C8C 1.358(8) . ?
C8B C9B 1.385(6) . ?
C8C C9C 1.383(8) . ?

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
O4 S1 O4 180.0(3) 7 . ?
O4 S1 O2 114.4(3) 7 7 ?
O4 S1 O2 65.6(3) . 7 ?
O4 S1 O2 65.6(3) 7 . ?
O4 S1 O2 114.4(3) . . ?
O2 S1 O2 180.0(3) 7 . ?
O4 S1 O1 112.5(2) 7 7 ?
O4 S1 O1 67.5(2) . 7 ?
O2 S1 O1 106.8(2) 7 7 ?
O2 S1 O1 73.2(2) . 7 ?
O4 S1 O1 67.5(2) 7 . ?
O4 S1 O1 112.5(2) . . ?
O2 S1 O1 73.2(2) 7 . ?
O2 S1 O1 106.8(2) . . ?
O1 S1 O1 180.0(3) 7 . ?
O4 S1 O3 111.4(3) 7 7 ?
O4 S1 O3 68.6(3) . 7 ?
O2 S1 O3 106.5(2) 7 7 ?
O2 S1 O3 73.5(2) . 7 ?
O1 S1 O3 104.5(2) 7 7 ?
O1 S1 O3 75.5(2) . 7 ?
O4 S1 O3 68.6(3) 7 . ?
O4 S1 O3 111.4(3) . . ?
O2 S1 O3 73.5(2) 7 . ?
O2 S1 O3 106.5(2) . . ?
O1 S1 O3 75.5(2) 7 . ?
O1 S1 O3 104.5(2) . . ?
O3 S1 O3 180.00(14) 7 . ?
S1 O1 O4 52.32(18) . 7 ?
S1 O1 O2 52.32(15) . 7 ?
O4 O1 O2 89.9(3) 7 7 ?
S1 O2 O4 54.41(19) . 7 ?
S1 O2 O1 54.52(17) . 7 ?
O4 O2 O1 92.5(3) 7 7 ?
S1 O2 O3 54.46(16) . 7 ?
O4 O2 O3 91.5(2) 7 7 ?
O1 O2 O3 84.4(2) 7 7 ?
S1 O3 O4 51.71(17) . 7 ?
S1 O3 O2 52.04(16) . 7 ?
O4 O3 O2 88.7(3) 7 7 ?
S1 O4 O2 60.0(2) . 7 ?
S1 O4 O1 60.2(2) . 7 ?
O2 O4 O1 98.7(3) 7 7 ?
S1 O4 O3 59.7(2) . 7 ?
O2 O4 O3 97.5(3) 7 7 ?
O1 O4 O3 95.1(3) 7 7 ?
C1B N1 C1A 109.9(3) . . ?
C1B N1 C1C 112.5(3) . . ?
C1A N1 C1C 112.1(2) . . ?
C3A N1A C2A 120.8(3) . . ?
C3B N1B C2B 125.1(3) . . ?
C3C N1C C2C 122.4(3) . . ?
N1 C1A C2A 112.5(3) . . ?
C2B C1B N1 114.2(3) . . ?
N1 C1C C2C 111.7(2) . . ?
C2D C1D N2 117.7(3) . . ?
C2E C1E N2 116.6(3) . . ?
C2F C1F N2 116.7(3) . . ?
C2G C1G N2 116.3(3) . . ?
C1D N2 C1G 112.9(3) . . ?
C1D N2 C1F 104.6(2) . . ?
C1G N2 C1F 111.6(2) . . ?
C1D N2 C1E 111.0(2) . . ?
C1G N2 C1E 105.3(2) . . ?
C1F N2 C1E 111.6(3) . . ?
C3A N2A C4A 122.7(2) . . ?
C3B N2B C4B 129.4(2) . . ?
C3C N2C C4C 128.0(3) . . ?
N1A C2A C1A 111.8(3) . . ?
C1B C2B N1B 112.6(3) . . ?
N1C C2C C1C 113.0(3) . . ?
C1D C2D C3D 109.0(3) . . ?
C1E C2E C3EX 101(4) . . ?
C1E C2E C3E 109.1(6) . . ?
C1F C2F C3F 109.9(4) . . ?
C1G C2G C3G 109.4(4) . . ?
O1A C3A N1A 122.5(3) . . ?
O1A C3A N2A 123.2(3) . . ?
N1A C3A N2A 114.1(2) . . ?
O1B C3B N1B 123.4(3) . . ?
O1B C3B N2B 123.7(3) . . ?
N1B C3B N2B 113.0(2) . . ?
O1C C3C N1C 123.1(3) . . ?
O1C C3C N2C 123.7(3) . . ?
N1C C3C N2C 113.2(2) . . ?
C4D C3D C2D 115.6(4) . . ?
C4E C3E C2E 123.8(10) . . ?
C2E C3EX C4EX 105(5) . . ?
C4F C3F C2F 114.9(4) . . ?
C4G C3G C2G 113.7(6) . . ?
C5A C4A C9A 120.0 . . ?
C5A C4A N2A 123.8(3) . . ?
C9A C4A N2A 116.1(3) . . ?
C4A C5A C6A 120.0 . . ?
C5A C6A C7A 120.0 . . ?
F1A C7A C6A 121.1(4) . . ?
F1A C7A C8A 118.9(4) . . ?
C6A C7A C8A 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C8A C9A C4A 120.0 . . ?
C5B C4B N2B 117.3(3) . . ?
C5B C4B C9B 118.2(3) . . ?
N2B C4B C9B 124.4(3) . . ?
C9C C4C C5C 118.4(4) . . ?
C9C C4C N2C 117.0(3) . . ?
C5C C4C N2C 124.5(3) . . ?
C6B C5B C4B 121.6(3) . . ?
C4C C5C C6C 120.1(4) . . ?
C5B C6B C7B 118.3(4) . . ?
C7C C6C C5C 120.2(4) . . ?
C8B C7B F1B 119.9(4) . . ?
C8B C7B C6B 122.1(4) . . ?
F1B C7B C6B 118.1(4) . . ?
C6C C7C F1C 119.8(5) . . ?
C6C C7C C8C 120.4(4) . . ?
F1C C7C C8C 119.8(5) . . ?
C7B C8B C9B 119.7(3) . . ?
C7C C8C C9C 119.7(5) . . ?
C8B C9B C4B 120.0(4) . . ?
C4C C9C C8C 121.1(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1A H1A O2 0.86 2.55 3.222(5) 136.3 . yes
N1A H1A O3 0.86 2.42 3.246(5) 160.9 . yes
N1A H1A O4 0.86 2.15 2.959(5) 157.5 7 yes
N1B H1B O1 0.86 2.46 3.200(5) 145.2 . yes
N1B H1B O4 0.86 2.08 2.927(5) 169.9 7 yes
N1C H1C S1 0.86 3.02 3.860(2) 167.0 . yes
N1C H1C O2 0.86 2.21 3.028(5) 157.6 . yes
N1C H1C O4 0.86 2.18 3.007(5) 160.8 7 yes
N2A H2A O1 0.86 2.36 3.151(4) 153.7 7 yes
N2A H2A O2 0.86 2.15 2.962(4) 156.3 . yes
N2B H2B S1 0.86 2.94 3.765(2) 162.5 . yes
N2B H2B O2 0.86 2.39 3.110(5) 141.1 7 yes
N2B H2B O3 0.86 2.05 2.898(4) 168.5 . yes
N2B H2B O4 0.86 2.59 3.356(5) 148.2 7 yes
N2C H2C O1 0.86 2.21 2.996(4) 151.5 . yes
N2C H2C O3 0.86 2.25 3.073(4) 159.3 7 yes

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.050

