#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:53:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179710 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/13/7001330.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_7001330
loop_
_publ_author_name
'Ravikumar, I.'
'Lakshminarayanan, P. S.'
'Arunachalam, M.'
'Suresh, E.'
'Ghosh, Pradyut'
_publ_section_title
;
 Anion complexation of a pentafluorophenyl-substituted tripodal urea
 receptor in solution and the solid state: selectivity toward phosphate
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              4160
_journal_page_last               4168
_journal_paper_doi               10.1039/b820322a
_journal_year                    2009
_chemical_formula_sum            'C86 H108 F30 N16 O10 S'
_chemical_formula_weight         2127.94
_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                 95.3770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2559(15)
_cell_length_b                   19.5053(13)
_cell_length_c                   23.6564(17)
_cell_measurement_reflns_used    6500
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      2.3
_cell_volume                     9764.8(12)
_computing_cell_refinement       'BRUKER APEX II'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'MERCURY 2.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER APEX II CCD AREA DETECTOR'
_diffrn_measurement_method       'OMEGA SCAN'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24105
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.9267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATES
_exptl_crystal_F_000             4408
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         8582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+49.1031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1893
_reflns_number_gt                7052
_reflns_number_total             8582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820322a.txt
_cod_data_source_block           hsouream
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001330
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 0.0000 0.90492(6) 0.2500 0.0292(3) Uani 1 2 d S . .
F1 F 0.08529(11) 0.71132(15) 0.26576(10) 0.0497(7) Uani 1 1 d . . .
F2 F 0.09819(12) 0.57692(17) 0.24435(11) 0.0622(8) Uani 1 1 d . . .
F3 F 0.04802(13) 0.48143(14) 0.31164(13) 0.0607(8) Uani 1 1 d . . .
F4 F -0.01629(13) 0.52305(12) 0.39877(12) 0.0533(7) Uani 1 1 d . . .
F5 F -0.03638(11) 0.65654(12) 0.41626(9) 0.0391(6) Uani 1 1 d . . .
F7 F 0.2170(2) 0.6822(2) 0.05467(13) 0.1013(14) Uani 1 1 d . . .
F6 F 0.1224(3) 0.87520(15) 0.1270(2) 0.155(3) Uani 1 1 d . . .
F8 F 0.1475(3) 0.7982(2) 0.03800(15) 0.163(3) Uani 1 1 d . . .
C15 C 0.1569(3) 0.8187(2) 0.1362(2) 0.076(2) Uani 1 1 d . . .
C14 C 0.1690(4) 0.7796(3) 0.0908(2) 0.085(2) Uani 1 1 d . . .
F9 F 0.25902(15) 0.64496(16) 0.16095(14) 0.0715(9) Uani 1 1 d . . .
F10 F 0.23237(12) 0.71940(12) 0.25046(10) 0.0453(6) Uani 1 1 d . . .
F11 F -0.11018(11) 1.00470(14) 0.42437(9) 0.0459(6) Uani 1 1 d . . .
F12 F -0.23479(13) 0.98795(15) 0.43263(11) 0.0552(7) Uani 1 1 d . . .
F13 F -0.31828(11) 1.00349(14) 0.33980(12) 0.0533(7) Uani 1 1 d . . .
F14 F -0.27584(12) 1.03653(15) 0.23811(11) 0.0554(7) Uani 1 1 d . . .
F15 F -0.15166(11) 1.05989(13) 0.23134(10) 0.0436(6) Uani 1 1 d . . .
O1 O 0.05996(13) 0.75222(13) 0.44400(10) 0.0324(6) Uani 1 1 d . . .
O2 O 0.26177(13) 0.85432(15) 0.27951(11) 0.0374(7) Uani 1 1 d . . .
O3 O -0.04183(13) 1.12119(15) 0.39456(12) 0.0403(7) Uani 1 1 d . . .
O4 O 0.0475(2) 0.9024(2) 0.19937(19) 0.0222(10) Uani 0.50 1 d P . .
O5A O 0.0440(2) 0.9559(3) 0.2697(2) 0.0257(11) Uani 0.50 1 d P . .
O5 O 0.0420(2) 0.9244(3) 0.2987(2) 0.0234(10) Uani 0.50 1 d P . .
O6 O 0.0233(2) 0.8370(2) 0.24806(19) 0.0212(10) Uani 0.50 1 d P . .
N1 N 0.13005(15) 0.97433(16) 0.41620(13) 0.0326(7) Uani 1 1 d . . .
N2 N 0.03350(19) 0.85587(18) 0.40607(16) 0.0410(9) Uani 1 1 d . . .
N3 N 0.01757(16) 0.75878(17) 0.35197(14) 0.0327(8) Uani 1 1 d . . .
N4 N 0.18064(18) 0.90696(18) 0.31772(16) 0.0390(9) Uani 1 1 d . . .
N5 N 0.1626(2) 0.8426(2) 0.23636(19) 0.0514(12) Uani 1 1 d . . .
N6 N 0.03841(15) 1.06470(17) 0.35640(14) 0.0304(7) Uani 1 1 d . . .
N7 N -0.06366(16) 1.0448(2) 0.32265(15) 0.0376(9) Uani 1 1 d . . .
N8 N 0.08741(13) 0.31279(15) 0.09523(12) 0.0234(6) Uani 1 1 d . . .
C1 C 0.1253(2) 0.9174(2) 0.45499(17) 0.0470(12) Uani 1 1 d . . .
H1A H 0.1422 0.9312 0.4928 0.056 Uiso 1 1 calc R . .
H1B H 0.1506 0.8795 0.4433 0.056 Uiso 1 1 calc R . .
C2 C 0.0576(3) 0.8934(2) 0.45700(18) 0.0566(15) Uani 1 1 d . . .
H2A H 0.0553 0.8642 0.4899 0.068 Uiso 1 1 calc R . .
H2B H 0.0309 0.9330 0.4615 0.068 Uiso 1 1 calc R . .
C3 C 0.03867(17) 0.78769(19) 0.40402(16) 0.0291(8) Uani 1 1 d . . .
C4 C 0.02613(17) 0.68894(19) 0.34291(15) 0.0291(8) Uani 1 1 d . . .
C5 C 0.05986(18) 0.6652(2) 0.29900(16) 0.0359(10) Uani 1 1 d . . .
C6 C 0.06713(19) 0.5965(3) 0.28803(17) 0.0423(11) Uani 1 1 d . . .
C7 C 0.0420(2) 0.5488(2) 0.32217(19) 0.0408(10) Uani 1 1 d . . .
C8 C 0.00914(19) 0.5702(2) 0.36592(18) 0.0377(10) Uani 1 1 d . . .
C9 C 0.00007(18) 0.6389(2) 0.37563(16) 0.0327(9) Uani 1 1 d . . .
C10 C 0.1947(2) 0.9853(2) 0.3994(2) 0.0452(11) Uani 1 1 d . . .
H10A H 0.2228 0.9930 0.4335 0.054 Uiso 1 1 calc R . .
H10B H 0.1946 1.0269 0.3769 0.054 Uiso 1 1 calc R . .
C11 C 0.2214(2) 0.9290(2) 0.36663(18) 0.0445(11) Uani 1 1 d . . .
H11A H 0.2613 0.9442 0.3541 0.053 Uiso 1 1 calc R . .
H11B H 0.2301 0.8901 0.3916 0.053 Uiso 1 1 calc R . .
C12 C 0.20539(19) 0.86740(19) 0.27854(17) 0.0330(9) Uani 1 1 d . . .
C13 C 0.1783(2) 0.8021(2) 0.19154(18) 0.0372(10) Uani 1 1 d . . .
C16 C 0.2039(3) 0.7217(3) 0.0986(2) 0.0631(16) Uani 1 1 d . . .
C17 C 0.2257(2) 0.7027(2) 0.15295(19) 0.0427(10) Uani 1 1 d . . .
C18 C 0.21284(18) 0.7424(2) 0.19861(16) 0.0315(9) Uani 1 1 d . . .
C19 C 0.10879(19) 1.0382(2) 0.44108(16) 0.0339(9) Uani 1 1 d . . .
H19A H 0.1429 1.0570 0.4665 0.041 Uiso 1 1 calc R . .
H19B H 0.0738 1.0282 0.4633 0.041 Uiso 1 1 calc R . .
H20A H 0.0735 1.1314 0.4145 0.041 Uiso 1 1 d R . .
H20B H 0.1242 1.1034 0.3762 0.041 Uiso 1 1 d R . .
C20 C 0.08824(19) 1.0907(2) 0.39623(17) 0.0347(9) Uani 1 1 d . . .
C21 C -0.02248(19) 1.0793(2) 0.36128(16) 0.0320(9) Uani 1 1 d . . .
C22 C -0.12811(18) 1.0370(2) 0.32848(17) 0.0332(9) Uani 1 1 d . . .
C23 C -0.1508(2) 1.0176(2) 0.37924(17) 0.0366(10) Uani 1 1 d . . .
C24 C -0.2140(2) 1.0071(2) 0.38278(18) 0.0402(10) Uani 1 1 d . . .
C25 C -0.2567(2) 1.0139(2) 0.33591(19) 0.0415(10) Uani 1 1 d . . .
C26 C -0.23511(19) 1.0311(2) 0.28453(18) 0.0388(10) Uani 1 1 d . . .
C27 C -0.17171(19) 1.0430(2) 0.28160(17) 0.0353(9) Uani 1 1 d . . .
C28 C 0.01977(17) 0.29398(18) 0.07425(15) 0.0260(8) Uani 1 1 d . . .
H28A H 0.0161 0.2940 0.0331 0.031 Uiso 1 1 calc R . .
H28B H 0.0119 0.2475 0.0864 0.031 Uiso 1 1 calc R . .
C29 C -0.03153(17) 0.33988(19) 0.09368(15) 0.0278(8) Uani 1 1 d . . .
H29A H -0.0229 0.3872 0.0846 0.033 Uiso 1 1 calc R . .
H29B H -0.0324 0.3362 0.1345 0.033 Uiso 1 1 calc R . .
C30 C -0.09539(17) 0.3183(2) 0.06398(16) 0.0313(9) Uani 1 1 d . . .
H30A H -0.0967 0.3299 0.0240 0.038 Uiso 1 1 calc R . .
H30B H -0.0998 0.2690 0.0669 0.038 Uiso 1 1 calc R . .
C31 C -0.15065(19) 0.3528(2) 0.08943(18) 0.0415(10) Uani 1 1 d . . .
H31A H -0.1507 0.3397 0.1285 0.062 Uiso 1 1 calc R . .
H31B H -0.1896 0.3387 0.0689 0.062 Uiso 1 1 calc R . .
H31C H -0.1464 0.4017 0.0869 0.062 Uiso 1 1 calc R . .
C32 C 0.09645(18) 0.3209(2) 0.15932(14) 0.0284(8) Uani 1 1 d . . .
H32A H 0.1383 0.3396 0.1694 0.034 Uiso 1 1 calc R . .
H32B H 0.0661 0.3544 0.1703 0.034 Uiso 1 1 calc R . .
C33 C 0.0895(2) 0.2569(2) 0.19351(16) 0.0359(9) Uani 1 1 d . . .
H33A H 0.1228 0.2247 0.1869 0.043 Uiso 1 1 calc R . .
H33B H 0.0491 0.2354 0.1823 0.043 Uiso 1 1 calc R . .
C34 C 0.0936(2) 0.2763(2) 0.25656(17) 0.0397(10) Uani 1 1 d . . .
H34A H 0.1324 0.3016 0.2664 0.048 Uiso 1 1 calc R . .
H34B H 0.0585 0.3061 0.2631 0.048 Uiso 1 1 calc R . .
C35 C 0.0922(3) 0.2145(2) 0.29417(18) 0.0502(12) Uani 1 1 d . . .
H35A H 0.0553 0.1876 0.2828 0.075 Uiso 1 1 calc R . .
H35B H 0.0909 0.2290 0.3328 0.075 Uiso 1 1 calc R . .
H35C H 0.1294 0.1874 0.2910 0.075 Uiso 1 1 calc R . .
C36 C 0.12786(17) 0.25459(19) 0.07537(15) 0.0259(8) Uani 1 1 d . . .
H36A H 0.1138 0.2121 0.0913 0.031 Uiso 1 1 calc R . .
H36B H 0.1201 0.2510 0.0344 0.031 Uiso 1 1 calc R . .
C37 C 0.19812(17) 0.2610(2) 0.09046(16) 0.0307(8) Uani 1 1 d . . .
H37A H 0.2061 0.2786 0.1288 0.037 Uiso 1 1 calc R . .
H37B H 0.2155 0.2934 0.0649 0.037 Uiso 1 1 calc R . .
C38 C 0.23050(19) 0.1922(2) 0.08629(18) 0.0385(10) Uani 1 1 d . . .
H38A H 0.2120 0.1597 0.1110 0.046 Uiso 1 1 calc R . .
H38B H 0.2231 0.1753 0.0477 0.046 Uiso 1 1 calc R . .
C39 C 0.3011(2) 0.1961(3) 0.1026(2) 0.0493(12) Uani 1 1 d . . .
H39A H 0.3204 0.2243 0.0758 0.074 Uiso 1 1 calc R . .
H39B H 0.3189 0.1508 0.1025 0.074 Uiso 1 1 calc R . .
H39C H 0.3088 0.2156 0.1399 0.074 Uiso 1 1 calc R . .
C40 C 0.10661(17) 0.38134(18) 0.07254(15) 0.0266(8) Uani 1 1 d . . .
H40A H 0.1514 0.3876 0.0833 0.032 Uiso 1 1 calc R . .
H40B H 0.0844 0.4169 0.0914 0.032 Uiso 1 1 calc R . .
C41 C 0.09484(18) 0.39255(19) 0.00901(15) 0.0299(8) Uani 1 1 d . . .
H41A H 0.0511 0.4054 -0.0006 0.036 Uiso 1 1 calc R . .
H41B H 0.1027 0.3503 -0.0108 0.036 Uiso 1 1 calc R . .
C42 C 0.1382(2) 0.4491(2) -0.00998(17) 0.0358(9) Uani 1 1 d . . .
H42A H 0.1817 0.4339 -0.0028 0.043 Uiso 1 1 calc R . .
H42B H 0.1295 0.4554 -0.0506 0.043 Uiso 1 1 calc R . .
C43 C 0.1316(2) 0.5175(2) 0.01896(19) 0.0457(11) Uani 1 1 d . . .
H43A H 0.0894 0.5345 0.0104 0.069 Uiso 1 1 calc R . .
H43B H 0.1611 0.5496 0.0055 0.069 Uiso 1 1 calc R . .
H43C H 0.1401 0.5120 0.0593 0.069 Uiso 1 1 calc R . .
H4C H 0.143(2) 0.913(2) 0.3164(18) 0.037(12) Uiso 1 1 d . . .
H7C H -0.049(2) 1.018(2) 0.3038(19) 0.038(13) Uiso 1 1 d . . .
H6C H 0.0454(19) 1.030(2) 0.3367(18) 0.032(11) Uiso 1 1 d . . .
H3C H 0.014(2) 0.782(2) 0.3246(19) 0.038(12) Uiso 1 1 d . . .
H5C H 0.129(2) 0.853(3) 0.233(2) 0.051(16) Uiso 1 1 d . . .
H2C H 0.018(2) 0.874(3) 0.378(2) 0.057(16) Uiso 1 1 d . . .
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'
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O5A S1 O5A 0.0(5) 1 . ?
O5A S1 O5A 90.7(5) 1 2 ?
O5A S1 O5A 90.7(5) . 2 ?
O5A S1 O6 150.4(3) 1 2 ?
O5A S1 O6 150.4(3) . 2 ?
O5A S1 O6 116.4(3) 2 2 ?
O5A S1 O6 116.4(3) 1 . ?
O5A S1 O6 116.4(3) . . ?
O5A S1 O6 150.4(3) 2 . ?
O6 S1 O6 41.5(3) 2 . ?
O5A S1 O6 116.4(3) 1 1 ?
O5A S1 O6 116.4(3) . 1 ?
O5A S1 O6 150.4(3) 2 1 ?
O6 S1 O6 41.5(3) 2 1 ?
O6 S1 O6 0.0(4) . 1 ?
O5A S1 O5 114.8(3) 1 2 ?
O5A S1 O5 114.8(3) . 2 ?
O5A S1 O5 37.7(2) 2 2 ?
O6 S1 O5 94.6(3) 2 2 ?
O6 S1 O5 114.4(3) . 2 ?
O6 S1 O5 114.4(3) 1 2 ?
O5A S1 O5 37.7(2) 1 . ?
O5A S1 O5 37.7(2) . . ?
O5A S1 O5 114.8(3) 2 . ?
O6 S1 O5 114.4(3) 2 . ?
O6 S1 O5 94.6(3) . . ?
O6 S1 O5 94.6(3) 1 . ?
O5 S1 O5 149.4(4) 2 . ?
O5A S1 O5 37.7(2) 1 1 ?
O5A S1 O5 37.7(2) . 1 ?
O5A S1 O5 114.8(3) 2 1 ?
O6 S1 O5 114.4(3) 2 1 ?
O6 S1 O5 94.6(3) . 1 ?
O6 S1 O5 94.6(3) 1 1 ?
O5 S1 O5 149.4(4) 2 1 ?
O5 S1 O5 0.0(4) . 1 ?
O5A S1 O4 80.1(3) 1 . ?
O5A S1 O4 80.1(3) . . ?
O5A S1 O4 102.3(3) 2 . ?
O6 S1 O4 103.7(2) 2 . ?
O6 S1 O4 72.9(2) . . ?
O6 S1 O4 72.9(2) 1 . ?
O5 S1 O4 78.6(3) 2 . ?
O5 S1 O4 102.4(3) . . ?
O5 S1 O4 102.4(3) 1 . ?
O5A S1 O4 80.1(3) 1 1 ?
O5A S1 O4 80.1(3) . 1 ?
O5A S1 O4 102.3(3) 2 1 ?
O6 S1 O4 103.7(2) 2 1 ?
O6 S1 O4 72.9(2) . 1 ?
O6 S1 O4 72.9(2) 1 1 ?
O5 S1 O4 78.6(3) 2 1 ?
O5 S1 O4 102.4(3) . 1 ?
O5 S1 O4 102.4(3) 1 1 ?
O4 S1 O4 0.0(4) . 1 ?
O5A S1 O4 102.3(3) 1 2 ?
O5A S1 O4 102.3(3) . 2 ?
O5A S1 O4 80.1(3) 2 2 ?
O6 S1 O4 72.9(2) 2 2 ?
O6 S1 O4 103.7(2) . 2 ?
O6 S1 O4 103.7(2) 1 2 ?
O5 S1 O4 102.4(3) 2 2 ?
O5 S1 O4 78.6(3) . 2 ?
O5 S1 O4 78.6(3) 1 2 ?
O4 S1 O4 176.6(3) . 2 ?
O4 S1 O4 176.6(3) 1 2 ?
F6 C15 C14 118.5(5) . . ?
F6 C15 C13 118.4(5) . . ?
C14 C15 C13 123.1(5) . . ?
F8 C14 C16 119.1(6) . . ?
F8 C14 C15 120.8(6) . . ?
C16 C14 C15 120.1(5) . . ?
O4 O4 S1 0(10) 1 . ?
O5A O5A O5 0(10) 1 1 ?
O5A O5A O5 0(10) 1 . ?
O5 O5A O5 0.0(9) 1 . ?
O5A O5A S1 0(10) 1 . ?
O5 O5A S1 72.8(5) 1 . ?
O5 O5A S1 72.8(5) . . ?
O5 O5 O5A 0(10) 1 1 ?
O5 O5 O5A 0(10) 1 . ?
O5A O5 O5A 0.0(7) 1 . ?
O5 O5 S1 0(10) 1 . ?
O5A O5 S1 69.5(4) 1 . ?
O5A O5 S1 69.5(4) . . ?
O6 O6 O6 0(10) 1 2 ?
O6 O6 S1 0(10) 1 . ?
O6 O6 S1 69.24(17) 2 . ?
C1 N1 C19 110.7(3) . . ?
C1 N1 C10 113.7(3) . . ?
C19 N1 C10 108.3(3) . . ?
C3 N2 C2 120.4(4) . . ?
C3 N2 H2C 117(4) . . ?
C2 N2 H2C 123(4) . . ?
C3 N3 C4 119.8(3) . . ?
C3 N3 H3C 119(3) . . ?
C4 N3 H3C 116(3) . . ?
C12 N4 C11 118.5(4) . . ?
C12 N4 H4C 120(3) . . ?
C11 N4 H4C 120(3) . . ?
C12 N5 C13 124.5(4) . . ?
C12 N5 H5C 123(4) . . ?
C13 N5 H5C 112(4) . . ?
C21 N6 C20 121.6(3) . . ?
C21 N6 H6C 116(3) . . ?
C20 N6 H6C 119(3) . . ?
C21 N7 C22 123.6(3) . . ?
C21 N7 H7C 117(3) . . ?
C22 N7 H7C 115(3) . . ?
C40 N8 C32 104.4(3) . . ?
C40 N8 C28 112.1(3) . . ?
C32 N8 C28 112.2(3) . . ?
C40 N8 C36 111.7(3) . . ?
C32 N8 C36 111.3(3) . . ?
C28 N8 C36 105.2(3) . . ?
N1 C1 C2 112.2(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 112.9(3) . . ?
N2 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
N2 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
O1 C3 N2 124.1(4) . . ?
O1 C3 N3 121.4(3) . . ?
N2 C3 N3 114.5(3) . . ?
C9 C4 N3 122.4(4) . . ?
C9 C4 C5 116.1(4) . . ?
N3 C4 C5 121.5(3) . . ?
F1 C5 C6 119.0(4) . . ?
F1 C5 C4 118.5(4) . . ?
C6 C5 C4 122.6(4) . . ?
F2 C6 C7 120.7(4) . . ?
F2 C6 C5 119.8(4) . . ?
C7 C6 C5 119.4(4) . . ?
F3 C7 C8 120.1(4) . . ?
F3 C7 C6 120.2(4) . . ?
C8 C7 C6 119.6(4) . . ?
F4 C8 C7 119.3(4) . . ?
F4 C8 C9 119.8(4) . . ?
C7 C8 C9 120.8(4) . . ?
F5 C9 C8 118.1(4) . . ?
F5 C9 C4 120.5(3) . . ?
C8 C9 C4 121.4(4) . . ?
N1 C10 C11 116.2(4) . . ?
N1 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
N1 C10 H10B 108.2 . . ?
C11 C10 H10B 108.2 . . ?
H10A C10 H10B 107.4 . . ?
N4 C11 C10 114.1(4) . . ?
N4 C11 H11A 108.7 . . ?
C10 C11 H11A 108.7 . . ?
N4 C11 H11B 108.7 . . ?
C10 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
O2 C12 N4 123.4(4) . . ?
O2 C12 N5 121.4(4) . . ?
N4 C12 N5 115.2(4) . . ?
C18 C13 C15 115.9(4) . . ?
C18 C13 N5 123.4(4) . . ?
C15 C13 N5 120.6(4) . . ?
F7 C16 C14 121.6(5) . . ?
F7 C16 C17 119.4(6) . . ?
C14 C16 C17 118.9(5) . . ?
F9 C17 C16 119.2(4) . . ?
F9 C17 C18 120.4(4) . . ?
C16 C17 C18 120.4(4) . . ?
F10 C18 C13 120.8(4) . . ?
F10 C18 C17 117.6(4) . . ?
C13 C18 C17 121.5(4) . . ?
N1 C19 C20 112.0(3) . . ?
N1 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
N1 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N6 C20 C19 111.5(3) . . ?
N6 C20 H20A 109.3 . . ?
C19 C20 H20A 109.1 . . ?
N6 C20 H20B 109.6 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 108.1 . . ?
O3 C21 N6 125.4(4) . . ?
O3 C21 N7 121.2(4) . . ?
N6 C21 N7 113.3(3) . . ?
C27 C22 C23 117.1(4) . . ?
C27 C22 N7 120.1(4) . . ?
C23 C22 N7 122.6(4) . . ?
F11 C23 C24 119.3(4) . . ?
F11 C23 C22 119.5(4) . . ?
C24 C23 C22 121.1(4) . . ?
F12 C24 C23 119.9(4) . . ?
F12 C24 C25 119.2(4) . . ?
C23 C24 C25 121.0(4) . . ?
F13 C25 C24 120.5(4) . . ?
F13 C25 C26 120.4(4) . . ?
C24 C25 C26 119.1(4) . . ?
F14 C26 C27 120.5(4) . . ?
F14 C26 C25 119.9(4) . . ?
C27 C26 C25 119.6(4) . . ?
F15 C27 C26 118.7(4) . . ?
F15 C27 C22 119.2(4) . . ?
C26 C27 C22 122.1(4) . . ?
C29 C28 N8 116.3(3) . . ?
C29 C28 H28A 108.2 . . ?
N8 C28 H28A 108.2 . . ?
C29 C28 H28B 108.2 . . ?
N8 C28 H28B 108.2 . . ?
H28A C28 H28B 107.4 . . ?
C28 C29 C30 109.3(3) . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C29 112.4(3) . . ?
C31 C30 H30A 109.1 . . ?
C29 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C29 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N8 116.2(3) . . ?
C33 C32 H32A 108.2 . . ?
N8 C32 H32A 108.2 . . ?
C33 C32 H32B 108.2 . . ?
N8 C32 H32B 108.2 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 108.6(3) . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C33 112.1(4) . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C33 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N8 116.1(3) . . ?
C37 C36 H36A 108.3 . . ?
N8 C36 H36A 108.3 . . ?
C37 C36 H36B 108.3 . . ?
N8 C36 H36B 108.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 C38 110.9(3) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 112.6(4) . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
C37 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 C41 117.1(3) . . ?
N8 C40 H40A 108.0 . . ?
C41 C40 H40A 108.0 . . ?
N8 C40 H40B 108.0 . . ?
C41 C40 H40B 108.0 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 C42 110.3(3) . . ?
C40 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
C40 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C41 114.7(3) . . ?
C43 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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 O5A 1.413(5) 1 ?
S1 O5A 1.413(5) . ?
S1 O5A 1.413(5) 2 ?
S1 O6 1.417(5) 2 ?
S1 O6 1.417(5) . ?
S1 O6 1.417(5) 1 ?
S1 O5 1.441(5) 2 ?
S1 O5 1.441(5) . ?
S1 O5 1.441(5) 1 ?
S1 O4 1.638(4) . ?
S1 O4 1.638(4) 1 ?
S1 O4 1.638(4) 2 ?
F1 C5 1.342(5) . ?
F2 C6 1.333(5) . ?
F3 C7 1.346(5) . ?
F4 C8 1.349(5) . ?
F5 C9 1.335(4) . ?
F7 C16 1.343(6) . ?
F6 C15 1.330(6) . ?
F8 C14 1.338(6) . ?
C15 C14 1.360(9) . ?
C15 C13 1.384(6) . ?
C14 C16 1.355(9) . ?
F9 C17 1.334(5) . ?
F10 C18 1.335(4) . ?
F11 C23 1.333(5) . ?
F12 C24 1.350(5) . ?
F13 C25 1.336(5) . ?
F14 C26 1.337(5) . ?
F15 C27 1.341(5) . ?
O1 C3 1.224(4) . ?
O2 C12 1.223(5) . ?
O3 C21 1.232(4) . ?
O4 O4 0.000(13) 1 ?
O5A O5A 0.000(10) 1 ?
O5A O5 0.923(6) 1 ?
O5A O5 0.923(6) . ?
O5 O5 0.0000 1 ?
O5 O5A 0.923(6) 1 ?
O6 O6 0.000(9) 1 ?
O6 O6 1.005(8) 2 ?
N1 C1 1.450(6) . ?
N1 C19 1.466(5) . ?
N1 C10 1.482(6) . ?
N2 C3 1.336(5) . ?
N2 C2 1.461(6) . ?
N2 H2C 0.80(5) . ?
N3 C3 1.390(5) . ?
N3 C4 1.394(5) . ?
N3 H3C 0.79(5) . ?
N4 C12 1.350(5) . ?
N4 C11 1.444(5) . ?
N4 H4C 0.80(5) . ?
N5 C12 1.373(5) . ?
N5 C13 1.387(6) . ?
N5 H5C 0.75(5) . ?
N6 C21 1.341(5) . ?
N6 C20 1.442(5) . ?
N6 H6C 0.84(4) . ?
N7 C21 1.381(5) . ?
N7 C22 1.398(5) . ?
N7 H7C 0.77(5) . ?
N8 C40 1.511(5) . ?
N8 C32 1.518(4) . ?
N8 C28 1.521(5) . ?
N8 C36 1.525(4) . ?
C1 C2 1.517(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C4 C9 1.393(5) . ?
C4 C5 1.396(6) . ?
C5 C6 1.376(6) . ?
C6 C7 1.372(7) . ?
C7 C8 1.366(6) . ?
C8 C9 1.377(6) . ?
C10 C11 1.486(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C18 1.378(6) . ?
C16 C17 1.377(7) . ?
C17 C18 1.378(6) . ?
C19 C20 1.510(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9697 . ?
C20 H20B 0.9687 . ?
C22 C27 1.382(6) . ?
C22 C23 1.389(6) . ?
C23 C24 1.369(6) . ?
C24 C25 1.372(6) . ?
C25 C26 1.380(6) . ?
C26 C27 1.376(6) . ?
C28 C29 1.515(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.528(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.526(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.502(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.534(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.500(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.508(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.516(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.516(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.516(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.531(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.513(6) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
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
N7 H7C O5A 0.77(5) 2.13(5) 2.851(7) 156(4) 2
N7 H7C O4 0.77(5) 2.25(5) 2.852(6) 135(4) 2
N7 H7C O5A 0.77(5) 2.52(5) 3.217(6) 151(4) 1
N6 H6C O5A 0.84(4) 2.14(4) 2.962(6) 164(4) 1
N6 H6C O5 0.84(4) 2.25(4) 3.062(6) 163(4) 1
N5 H5C O6 0.75(5) 2.32(5) 3.001(6) 153(5) 1
N5 H5C O4 0.75(5) 2.07(5) 2.778(6) 158(5) 1
N4 H4C O5A 0.80(5) 2.44(5) 3.165(6) 152(4) 1
N4 H4C O5 0.80(5) 2.16(5) 2.958(6) 171(4) 1
N3 H3C O6 0.79(5) 2.12(5) 2.880(6) 164(4) 2
N3 H3C O6 0.79(5) 2.13(5) 2.905(6) 168(4) 1
N2 H2C O4 0.80(5) 2.26(5) 3.034(6) 163(5) 2
N2 H2C O5 0.80(5) 2.21(5) 2.892(7) 143(5) 1
