#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:52:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180238 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/24/7112469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7112469
loop_
_publ_author_name
'Cranwell, Philippa B.'
'Hiscock, Jennifer R.'
'Haynes, Cally J. E.'
'Light, Mark E.'
'Wells, Neil J.'
'Gale, Philip A.'
_publ_section_title
;
 Anion recognition and transport properties of sulfamide-, phosphoric
 triamide- and thiophosphoric triamide-based receptors.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              874
_journal_page_last               876
_journal_paper_doi               10.1039/c2cc38198b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C24 H40 F6 N2 O3 S'
_chemical_formula_weight         550.64
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.479(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.940(19)
_cell_length_b                   16.839(11)
_cell_length_c                   29.83(2)
_cell_measurement_reflns_used    10822
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.7
_cell_volume                     11337(14)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics
;
Images generated using CrystalMaker: a crystal and molecular
structures program for Mac and Windows. CrystalMaker Software Ltd,
Oxford, England (www.crystalmaker.com)
;
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku HG Saturn724+ (2x2 bin mode)'
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'four-circle κ diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Right)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMesh'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            21196
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.475
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8728
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.1274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0159P)²+120.0448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2321
_reflns_number_gt                6416
_reflns_number_total             8728
_reflns_threshold_expression     >2σ(I)
_cod_duplicate_entry             7108784
_cod_data_source_file            c2cc38198b.txt
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112469
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.03547(8) 0.41570(11) 0.31579(6) 0.0379(4) Uani 1 1 d . . .
F1 F 0.2596(2) 0.3448(3) 0.3705(2) 0.0773(16) Uani 1 1 d . . .
F2 F 0.2588(2) 0.4653(3) 0.3928(2) 0.0879(18) Uani 1 1 d . . .
F3 F 0.2895(2) 0.3733(4) 0.4440(2) 0.0887(18) Uani 1 1 d . . .
F4 F 0.1153(3) 0.3950(3) 0.51914(18) 0.094(2) Uani 1 1 d . . .
F5 F 0.1454(2) 0.2761(3) 0.51488(18) 0.0819(17) Uani 1 1 d . . .
F6 F 0.0535(2) 0.3055(3) 0.48368(16) 0.0662(14) Uani 1 1 d . . .
O1 O -0.0330(2) 0.4840(3) 0.34625(17) 0.0439(12) Uani 1 1 d . . .
O2 O -0.0636(2) 0.4323(3) 0.26509(16) 0.0455(13) Uani 1 1 d . . .
O3 O -0.0572(2) 0.3440(3) 0.33215(16) 0.0395(12) Uani 1 1 d . . .
N6 N 0.0344(2) 0.3947(3) 0.31902(19) 0.0374(14) Uani 1 1 d . . .
H6 H 0.0419 0.3909 0.2929 0.045 Uiso 1 1 calc R . .
C1 C 0.2484(4) 0.3901(6) 0.4035(3) 0.063(2) Uani 1 1 d . . .
C2 C 0.0808(3) 0.3829(4) 0.3615(2) 0.0361(16) Uani 1 1 d . . .
C3 C 0.1858(3) 0.3792(5) 0.4035(3) 0.048(2) Uani 1 1 d . . .
C4 C 0.0710(3) 0.3626(4) 0.4041(2) 0.0399(17) Uani 1 1 d . . .
H4 H 0.0326 0.3560 0.4045 0.048 Uiso 1 1 calc R . .
C5 C 0.1087(4) 0.3331(5) 0.4897(3) 0.057(2) Uani 1 1 d . . .
C6 C 0.1387(3) 0.3910(4) 0.3621(3) 0.0396(17) Uani 1 1 d . . .
H6A H 0.1459 0.4045 0.3342 0.048 Uiso 1 1 calc R . .
C7 C 0.1182(3) 0.3526(4) 0.4446(2) 0.0415(18) Uani 1 1 d . . .
C8 C 0.1768(3) 0.3591(4) 0.4458(3) 0.0470(19) Uani 1 1 d . . .
H8 H 0.2084 0.3503 0.4736 0.056 Uiso 1 1 calc R . .
S2 S 0.39724(8) 0.41148(12) 0.20497(7) 0.0418(5) Uani 1 1 d . . .
F16 F 0.5539(3) 0.4625(4) 0.0425(2) 0.0948(19) Uani 1 1 d . . .
F17 F 0.5636(3) 0.3370(3) 0.0426(2) 0.0924(19) Uani 1 1 d . . .
F18 F 0.6039(2) 0.4034(4) 0.10592(17) 0.0787(16) Uani 1 1 d . . .
F101 F 0.2921(3) 0.3390(5) 0.0312(2) 0.124(3) Uani 1 1 d . . .
F102 F 0.3376(3) 0.2943(4) -0.0116(2) 0.103(2) Uani 1 1 d . . .
F103 F 0.3192(3) 0.4173(4) -0.0112(3) 0.150(4) Uani 1 1 d . . .
O4 O 0.3696(2) 0.4834(3) 0.18061(16) 0.0434(12) Uani 1 1 d . . .
O5 O 0.3581(2) 0.3427(3) 0.19225(18) 0.0498(14) Uani 1 1 d . . .
O6 O 0.4276(2) 0.4227(3) 0.25617(16) 0.0438(12) Uani 1 1 d . . .
N7 N 0.4542(2) 0.3905(3) 0.1859(2) 0.0431(15) Uani 1 1 d . . .
H7 H 0.4884 0.3827 0.2070 0.052 Uiso 1 1 calc R . .
C39 C 0.3959(3) 0.3715(4) 0.1023(3) 0.0464(19) Uani 1 1 d . . .
H39 H 0.3612 0.3658 0.1095 0.056 Uiso 1 1 calc R . .
C40 C 0.4498(3) 0.3848(4) 0.1385(2) 0.0413(18) Uani 1 1 d . . .
C41 C 0.4991(4) 0.3876(5) 0.0802(3) 0.052(2) Uani 1 1 d . . .
C42 C 0.5544(4) 0.3965(6) 0.0683(3) 0.064(2) Uani 1 1 d . . .
C100 C 0.3365(4) 0.3545(7) 0.0165(3) 0.075(3) Uani 1 1 d . . .
C102 C 0.3947(4) 0.3669(5) 0.0551(3) 0.062(3) Uani 1 1 d . . .
C103 C 0.5019(3) 0.3930(4) 0.1267(3) 0.0461(19) Uani 1 1 d . . .
H103 H 0.5381 0.4021 0.1504 0.055 Uiso 1 1 calc R . .
C105 C 0.4459(4) 0.3758(5) 0.0438(3) 0.064(3) Uani 1 1 d . . .
H105 H 0.4446 0.3738 0.0124 0.077 Uiso 1 1 calc R . .
N99 N 0.0000 0.1647(5) 0.2500 0.041(2) Uani 1 2 d S . .
C401 C -0.0330(4) 0.0914(5) 0.1204(3) 0.064(2) Uani 1 1 d . . .
H40A H 0.0040 0.0626 0.1276 0.077 Uiso 1 1 calc R . .
H40B H -0.0636 0.0536 0.1203 0.077 Uiso 1 1 calc R . .
C402 C -0.0271(4) 0.1536(5) 0.1596(3) 0.050(2) Uani 1 1 d . . .
H40C H 0.0038 0.1914 0.1604 0.060 Uiso 1 1 calc R . .
H40D H -0.0641 0.1823 0.1532 0.060 Uiso 1 1 calc R . .
C403 C -0.0118(4) 0.1107(4) 0.2066(3) 0.047(2) Uani 1 1 d . . .
H40E H 0.0231 0.0784 0.2107 0.056 Uiso 1 1 calc R . .
H40F H -0.0441 0.0751 0.2054 0.056 Uiso 1 1 calc R . .
C404 C 0.0525(3) 0.2192(4) 0.2554(3) 0.0445(19) Uani 1 1 d . . .
H40G H 0.0586 0.2519 0.2834 0.053 Uiso 1 1 calc R . .
H40H H 0.0424 0.2545 0.2281 0.053 Uiso 1 1 calc R . .
C405 C 0.1108(3) 0.1778(5) 0.2597(3) 0.057(2) Uani 1 1 d . . .
H40I H 0.1071 0.1488 0.2308 0.069 Uiso 1 1 calc R . .
H40J H 0.1212 0.1404 0.2860 0.069 Uiso 1 1 calc R . .
C406 C 0.1589(3) 0.2427(5) 0.2685(3) 0.065(3) Uani 1 1 d . . .
H40K H 0.1468 0.2815 0.2430 0.079 Uiso 1 1 calc R . .
H40L H 0.1632 0.2698 0.2981 0.079 Uiso 1 1 calc R . .
C502 C 0.2186(4) 0.2070(7) 0.2707(4) 0.086(3) Uani 1 1 d . . .
H50A H 0.2313 0.1696 0.2964 0.129 Uiso 1 1 calc R . .
H50B H 0.2475 0.2486 0.2759 0.129 Uiso 1 1 calc R . .
H50C H 0.2146 0.1805 0.2413 0.129 Uiso 1 1 calc R . .
C503 C -0.0483(5) 0.1284(6) 0.0714(3) 0.083(3) Uani 1 1 d . . .
H50D H -0.0844 0.1581 0.0644 0.124 Uiso 1 1 calc R . .
H50E H -0.0533 0.0872 0.0481 0.124 Uiso 1 1 calc R . .
H50F H -0.0168 0.1631 0.0706 0.124 Uiso 1 1 calc R . .
N4 N 0.1880(3) 0.4058(4) 0.1182(2) 0.0434(15) Uani 1 1 d . A .
C99 C 0.0549(4) 0.4163(7) 0.0003(4) 0.093(4) Uani 1 1 d . . .
H99A H 0.0285 0.3880 0.0134 0.112 Uiso 1 1 calc R . .
H99B H 0.0467 0.4726 0.0013 0.112 Uiso 1 1 calc R . .
C25 C 0.0415(4) 0.3915(8) -0.0508(4) 0.111(4) Uani 1 1 d . . .
H25A H 0.0703 0.4144 -0.0630 0.167 Uiso 1 1 calc R . .
H25B H 0.0026 0.4098 -0.0694 0.167 Uiso 1 1 calc R . .
H25C H 0.0429 0.3347 -0.0527 0.167 Uiso 1 1 calc R . .
C121 C 0.2787(3) 0.5712(4) 0.0841(3) 0.055(2) Uani 1 1 d . . .
H12A H 0.2632 0.5589 0.0505 0.066 Uiso 1 1 calc R . .
H12B H 0.3168 0.5450 0.0972 0.066 Uiso 1 1 calc R . .
C122 C 0.1280(3) 0.4233(5) 0.0820(3) 0.049(2) Uani 1 1 d . . .
H12C H 0.0983 0.3964 0.0919 0.059 Uiso 1 1 calc R . .
H12D H 0.1208 0.4799 0.0827 0.059 Uiso 1 1 calc R . .
C123 C 0.2371(3) 0.5385(5) 0.1079(3) 0.054(2) Uani 1 1 d . . .
H12E H 0.2494 0.5560 0.1407 0.065 Uiso 1 1 calc R . .
H12F H 0.1974 0.5582 0.0918 0.065 Uiso 1 1 calc R . .
C124 C 0.1565(4) 0.2618(5) 0.1246(3) 0.057(2) Uani 1 1 d . . .
H12G H 0.1207 0.2662 0.0972 0.069 Uiso 1 1 calc R . .
H12H H 0.1469 0.2758 0.1528 0.069 Uiso 1 1 calc R . .
C125 C 0.1190(3) 0.4006(5) 0.0320(3) 0.062(2) Uani 1 1 d . . .
H12I H 0.1280 0.3447 0.0306 0.074 Uiso 1 1 calc R . .
H12J H 0.1457 0.4308 0.0203 0.074 Uiso 1 1 calc R . .
C126 C 0.2371(3) 0.4491(4) 0.1061(3) 0.0420(18) Uani 1 1 d . . .
H12K H 0.2749 0.4306 0.1277 0.050 Uiso 1 1 calc R . .
H12L H 0.2351 0.4334 0.0743 0.050 Uiso 1 1 calc R . .
C127 C 0.2028(3) 0.3177(4) 0.1191(3) 0.0423(18) Uani 1 1 d . . .
H12M H 0.2099 0.3046 0.0898 0.051 Uiso 1 1 calc R . .
H12N H 0.2395 0.3084 0.1451 0.051 Uiso 1 1 calc R . .
C128 C 0.2315(5) 0.4552(8) 0.2530(4) 0.105(4) Uani 1 1 d D . .
H12O H 0.2091 0.5044 0.2461 0.126 Uiso 0.664(18) 1 calc PR A 1
H12P H 0.2086 0.4166 0.2637 0.126 Uiso 0.664(18) 1 calc PR A 1
H12Q H 0.2041 0.4179 0.2592 0.126 Uiso 0.336(18) 1 d PR A 2
H12R H 0.2692 0.4467 0.2779 0.126 Uiso 0.336(18) 1 d PR A 2
C99A C 0.2893(8) 0.4692(11) 0.2916(5) 0.129(10) Uani 0.664(18) 1 d PD A 1
H99C H 0.3177 0.4890 0.2780 0.193 Uiso 0.664(18) 1 calc PR A 1
H99D H 0.3034 0.4201 0.3079 0.193 Uiso 0.664(18) 1 calc PR A 1
H99E H 0.2839 0.5073 0.3137 0.193 Uiso 0.664(18) 1 calc PR A 1
C99B C 0.2120(11) 0.5326(12) 0.2629(10) 0.067(10) Uani 0.336(18) 1 d PD A 2
H99F H 0.2059 0.5314 0.2931 0.101 Uiso 0.336(18) 1 calc PR A 2
H99G H 0.1755 0.5462 0.2385 0.101 Uiso 0.336(18) 1 calc PR A 2
H99H H 0.2416 0.5715 0.2637 0.101 Uiso 0.336(18) 1 calc PR A 2
C130 C 0.1846(4) 0.4331(5) 0.1662(3) 0.055(2) Uani 1 1 d . . .
H13A H 0.1725 0.4884 0.1634 0.065 Uiso 1 1 calc R A .
H13B H 0.1537 0.4028 0.1728 0.065 Uiso 1 1 calc R . .
C131 C 0.2405(4) 0.4253(5) 0.2083(3) 0.057(2) Uani 1 1 d . A .
H13C H 0.2525 0.3700 0.2125 0.068 Uiso 1 1 calc R . .
H13D H 0.2719 0.4554 0.2025 0.068 Uiso 1 1 calc R . .
C132 C 0.2881(4) 0.6619(5) 0.0902(3) 0.070(3) Uani 1 1 d . . .
H13E H 0.2505 0.6884 0.0783 0.104 Uiso 1 1 calc R . .
H13F H 0.3131 0.6795 0.0728 0.104 Uiso 1 1 calc R . .
H13G H 0.3065 0.6743 0.1233 0.104 Uiso 1 1 calc R . .
C137 C 0.1798(5) 0.1758(5) 0.1291(3) 0.071(3) Uani 1 1 d . . .
H13W H 0.1950 0.1648 0.1034 0.086 Uiso 1 1 calc R . .
H13X H 0.2122 0.1699 0.1589 0.086 Uiso 1 1 calc R . .
C504 C 0.1308(6) 0.1156(6) 0.1274(5) 0.115(5) Uani 1 1 d . . .
H50G H 0.1163 0.1256 0.1532 0.172 Uiso 1 1 calc R . .
H50H H 0.1466 0.0627 0.1301 0.172 Uiso 1 1 calc R . .
H50I H 0.0989 0.1208 0.0977 0.172 Uiso 1 1 calc R . .
N3 N 0.5000 0.1626(5) 0.2500 0.058(3) Uani 1 2 d S . .
C148 C 0.4269(4) 0.1715(5) 0.2970(4) 0.068(3) Uani 1 1 d . . .
H14A H 0.3930 0.1486 0.2727 0.081 Uiso 1 1 calc R . .
H14B H 0.4497 0.1283 0.3160 0.081 Uiso 1 1 calc R . .
C149 C 0.4654(4) 0.2156(5) 0.2730(3) 0.059(2) Uani 1 1 d . . .
H14C H 0.4401 0.2504 0.2488 0.071 Uiso 1 1 calc R . .
H14D H 0.4933 0.2488 0.2966 0.071 Uiso 1 1 calc R . .
C150 C 0.3676(4) 0.0963(5) 0.1394(3) 0.070(3) Uani 1 1 d . . .
H15A H 0.3451 0.0730 0.1578 0.085 Uiso 1 1 calc R . .
H15B H 0.3873 0.0536 0.1287 0.085 Uiso 1 1 calc R . .
C151 C 0.4572(3) 0.1093(5) 0.2130(3) 0.057(2) Uani 1 1 d . . .
H15C H 0.4800 0.0723 0.2010 0.069 Uiso 1 1 calc R . .
H15D H 0.4345 0.0784 0.2283 0.069 Uiso 1 1 calc R . .
C152 C 0.3712(4) 0.1828(6) 0.3552(3) 0.077(3) Uani 1 1 d . . .
H15X H 0.3356 0.1606 0.3332 0.116 Uiso 1 1 calc R . .
H15Y H 0.3611 0.2200 0.3756 0.116 Uiso 1 1 calc R . .
H15Z H 0.3950 0.1410 0.3740 0.116 Uiso 1 1 calc R . .
C153 C 0.3251(4) 0.1402(6) 0.0959(4) 0.082(3) Uani 1 1 d . . .
H15R H 0.3045 0.1811 0.1064 0.123 Uiso 1 1 calc R . .
H15I H 0.2970 0.1032 0.0762 0.123 Uiso 1 1 calc R . .
H15J H 0.3474 0.1635 0.0778 0.123 Uiso 1 1 calc R . .
C155 C 0.4055(4) 0.2247(5) 0.3280(4) 0.079(3) Uani 1 1 d . . .
H15E H 0.3806 0.2656 0.3084 0.094 Uiso 1 1 calc R . .
H15F H 0.4395 0.2508 0.3506 0.094 Uiso 1 1 calc R . .
C156 C 0.4142(4) 0.1534(5) 0.1710(3) 0.068(3) Uani 1 1 d . . .
H15G H 0.4359 0.1779 0.1524 0.081 Uiso 1 1 calc R . .
H15H H 0.3946 0.1951 0.1826 0.081 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 S1 O3 112.9(3) . .
O1 S1 O2 113.8(3) . .
O3 S1 O2 114.2(3) . .
O1 S1 N6 107.4(3) . .
O3 S1 N6 105.4(3) . .
O2 S1 N6 101.9(3) . .
C2 N6 S1 124.0(5) . .
F3 C1 F1 106.4(8) . .
F3 C1 F2 106.2(8) . .
F1 C1 F2 105.4(8) . .
F3 C1 C3 114.4(8) . .
F1 C1 C3 111.8(7) . .
F2 C1 C3 112.0(7) . .
C6 C2 N6 119.3(6) . .
C6 C2 C4 118.6(6) . .
N6 C2 C4 122.2(6) . .
C6 C3 C8 121.3(7) . .
C6 C3 C1 119.8(8) . .
C8 C3 C1 118.9(7) . .
C7 C4 C2 119.5(7) . .
F4 C5 F5 106.1(7) . .
F4 C5 F6 104.5(7) . .
F5 C5 F6 104.7(7) . .
F4 C5 C7 113.9(7) . .
F5 C5 C7 113.4(7) . .
F6 C5 C7 113.3(7) . .
C3 C6 C2 120.7(7) . .
C4 C7 C8 122.7(7) . .
C4 C7 C5 120.3(7) . .
C8 C7 C5 117.0(7) . .
C3 C8 C7 117.0(7) . .
O4 S2 O5 112.7(3) . .
O4 S2 O6 113.5(3) . .
O5 S2 O6 115.2(3) . .
O4 S2 N7 107.0(3) . .
O5 S2 N7 105.5(3) . .
O6 S2 N7 101.7(3) . .
C40 N7 S2 124.4(5) . .
C40 C39 C102 119.4(8) . .
N7 C40 C39 122.5(7) . .
N7 C40 C103 118.3(6) . .
C39 C40 C103 119.2(7) . .
C103 C41 C105 121.7(8) . .
C103 C41 C42 119.1(7) . .
C105 C41 C42 119.1(8) . .
F17 C42 F18 106.3(8) . .
F17 C42 F16 105.4(7) . .
F18 C42 F16 104.1(8) . .
F17 C42 C41 113.2(8) . .
F18 C42 C41 114.7(7) . .
F16 C42 C41 112.3(8) . .
F101 C100 F103 104.5(9) . .
F101 C100 F102 104.5(10) . .
F103 C100 F102 106.6(9) . .
F101 C100 C102 115.0(9) . .
F103 C100 C102 112.8(10) . .
F102 C100 C102 112.6(8) . .
C105 C102 C39 121.0(8) . .
C105 C102 C100 120.0(9) . .
C39 C102 C100 119.0(9) . .
C41 C103 C40 119.7(7) . .
C41 C105 C102 118.9(8) . .
C404 N99 C404 105.7(7) . 2
C404 N99 C403 111.2(4) . .
C404 N99 C403 110.9(4) 2 .
C404 N99 C403 110.9(4) . 2
C404 N99 C403 111.2(4) 2 2
C403 N99 C403 107.1(7) . 2
C503 C401 C402 112.6(7) . .
C403 C402 C401 108.2(6) . .
C402 C403 N99 114.9(6) . .
N99 C404 C405 115.6(6) . .
C404 C405 C406 107.4(7) . .
C502 C406 C405 111.3(8) . .
C122 N4 C127 111.3(6) . .
C122 N4 C126 111.2(6) . .
C127 N4 C126 106.0(5) . .
C122 N4 C130 106.0(6) . .
C127 N4 C130 111.1(6) . .
C126 N4 C130 111.3(5) . .
C25 C99 C125 114.0(9) . .
C123 C121 C132 113.5(7) . .
C125 C122 N4 117.0(6) . .
C126 C123 C121 109.9(7) . .
C127 C124 C137 109.7(6) . .
C122 C125 C99 110.8(8) . .
C123 C126 N4 117.3(6) . .
C124 C127 N4 115.8(6) . .
C99B C128 C99A 88.8(14) . .
C99B C128 C131 129.3(16) . .
C99A C128 C131 111.4(10) . .
C131 C130 N4 116.4(6) . .
C128 C131 C130 111.0(8) . .
C504 C137 C124 111.4(8) . .
C151 N3 C151 107.8(8) . 2_655
C151 N3 C149 110.7(5) . 2_655
C151 N3 C149 109.6(4) 2_655 2_655
C151 N3 C149 109.6(4) . .
C151 N3 C149 110.7(5) 2_655 .
C149 N3 C149 108.5(9) 2_655 .
C155 C148 C149 112.4(7) . .
N3 C149 C148 115.2(6) . .
C156 C150 C153 110.9(7) . .
C156 C151 N3 114.6(6) . .
C148 C155 C152 114.3(8) . .
C151 C156 C150 110.7(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O1 1.454(5) .
S1 O3 1.461(5) .
S1 O2 1.463(5) .
S1 N6 1.681(6) .
F1 C1 1.339(10) .
F2 C1 1.348(10) .
F3 C1 1.310(9) .
F4 C5 1.338(9) .
F5 C5 1.348(9) .
F6 C5 1.356(9) .
N6 C2 1.392(8) .
C1 C3 1.511(11) .
C2 C6 1.388(9) .
C2 C4 1.410(9) .
C3 C6 1.380(10) .
C3 C8 1.392(10) .
C4 C7 1.363(9) .
C5 C7 1.472(11) .
C7 C8 1.396(10) .
S2 O4 1.453(5) .
S2 O5 1.458(5) .
S2 O6 1.469(5) .
S2 N7 1.680(6) .
F16 C42 1.348(10) .
F17 C42 1.324(10) .
F18 C42 1.339(10) .
F101 C100 1.303(12) .
F102 C100 1.322(10) .
F103 C100 1.319(12) .
N7 C40 1.386(9) .
C39 C40 1.396(9) .
C39 C102 1.399(11) .
C40 C103 1.413(10) .
C41 C103 1.370(10) .
C41 C105 1.383(11) .
C41 C42 1.489(12) .
C100 C102 1.497(11) .
C102 C105 1.384(12) .
N99 C404 1.521(8) .
N99 C404 1.521(8) 2
N99 C403 1.529(8) .
N99 C403 1.529(8) 2
C401 C503 1.519(11) .
C401 C402 1.539(10) .
C402 C403 1.510(10) .
C404 C405 1.527(10) .
C405 C406 1.547(11) .
C406 C502 1.531(11) .
N4 C122 1.510(8) .
N4 C127 1.524(9) .
N4 C126 1.527(9) .
N4 C130 1.534(9) .
C99 C25 1.510(13) .
C99 C125 1.532(11) .
C121 C123 1.506(10) .
C121 C132 1.546(11) .
C122 C125 1.483(10) .
C123 C126 1.506(10) .
C124 C127 1.505(9) .
C124 C137 1.542(11) .
C128 C99B 1.448(17) .
C128 C99A 1.496(14) .
C128 C131 1.505(11) .
C130 C131 1.506(11) .
C137 C504 1.539(12) .
N3 C151 1.524(9) .
N3 C151 1.524(9) 2_655
N3 C149 1.528(9) 2_655
N3 C149 1.528(9) .
C148 C155 1.497(12) .
C148 C149 1.534(11) .
C150 C156 1.534(11) .
C150 C153 1.545(12) .
C151 C156 1.523(11) .
C152 C155 1.508(12) .
