#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/19/7051953.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_7051953
loop_
_publ_author_name
'Habashneh, Almeqdad'
'Jablonski, Chester R.'
'Collins, Julie'
'Georghiou, Paris E.'
_publ_section_title
;
 Reactions of thiacalix[4]arene 1,3-bistriflate: formation of
 thiacalix[2]phenoxathiins---structural and complexation studies
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1590
_journal_paper_doi               10.1039/b801483c
_journal_volume                  32
_journal_year                    2008
_chemical_formula_sum            'C42.35 H46.35 Cl1.05 F6 O8 S6'
_chemical_formula_weight         1026.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.835(2)
_cell_angle_beta                 98.568(2)
_cell_angle_gamma                104.848(2)
_cell_formula_units_Z            4
_cell_length_a                   13.1289(15)
_cell_length_b                   19.649(3)
_cell_length_c                   22.054(3)
_cell_measurement_reflns_used    24087
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.0
_cell_volume                     4954.8(12)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure 3.7.0'
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42658
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9697
_exptl_absorpt_correction_T_min  0.9198
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2123
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.895
_refine_diff_density_min         -1.915
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         20324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1413P)²+12.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2550
_reflns_number_gt                17828
_reflns_number_total             20324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801483c.txt
_cod_data_source_block           shelxl1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_cell_volume        4954.7(11)
_cod_original_formula_sum        'C42.35 H46.35 Cl1.05 F6 O8 S6 '
_cod_database_code               7051953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl 1.2038(3) 1.9700(2) 0.3673(2) 0.1077(11) Uani 0.70 1 d P . .
Cl2 Cl 1.1706(5) 1.8212(3) 0.2721(2) 0.1356(16) Uani 0.70 1 d P . .
Cl3 Cl 0.9939(3) 1.8788(2) 0.2788(2) 0.0984(10) Uani 0.70 1 d P . .
S1 S 0.98221(8) 1.41686(6) 0.62260(5) 0.0270(2) Uani 1 1 d . . .
S2 S 0.90164(8) 1.38157(6) 0.35950(5) 0.0253(2) Uani 1 1 d . . .
S3 S 0.56435(8) 1.11049(6) 0.27846(5) 0.0228(2) Uani 1 1 d . . .
S4 S 0.64161(8) 1.14015(6) 0.54124(5) 0.0254(2) Uani 1 1 d . . .
S5 S 0.74848(9) 1.34433(6) 0.68014(5) 0.0285(2) Uani 1 1 d . . .
S6 S 0.47468(9) 1.19947(6) 0.45488(5) 0.0295(2) Uani 1 1 d . . .
S7 S 0.37870(10) 0.89922(6) -0.11129(5) 0.0304(2) Uani 1 1 d . . .
S8 S 0.36905(8) 0.60967(6) -0.27044(5) 0.0243(2) Uani 1 1 d . . .
S9 S 0.60538(8) 0.60687(6) -0.04124(5) 0.0263(2) Uani 1 1 d . . .
S10 S 0.57420(9) 0.88730(6) 0.11968(5) 0.0285(2) Uani 1 1 d . . .
S11 S 0.68295(8) 0.67435(6) -0.15845(5) 0.0277(2) Uani 1 1 d . . .
S12 S 0.78397(9) 0.83165(6) 0.08199(5) 0.0296(2) Uani 1 1 d . . .
F1 F 0.3547(2) 1.13937(17) 0.33066(13) 0.0415(6) Uani 1 1 d . . .
F2 F 0.4574(2) 1.25861(17) 0.36643(15) 0.0428(7) Uani 1 1 d . . .
F3 F 0.3137(2) 1.22954(19) 0.40162(16) 0.0472(7) Uani 1 1 d . . .
F4 F 0.6022(4) 1.3957(3) 0.6370(2) 0.112(2) Uani 1 1 d . . .
F5 F 0.6847(4) 1.4567(2) 0.74035(16) 0.0658(10) Uani 1 1 d . . .
F6 F 0.7637(5) 1.4722(2) 0.6650(2) 0.0899(15) Uani 1 1 d . . .
F7 F 0.6294(2) 0.7176(2) -0.25491(16) 0.0498(8) Uani 1 1 d . . .
F8 F 0.5958(2) 0.5940(2) -0.28878(14) 0.0479(7) Uani 1 1 d . . .
F9 F 0.7619(3) 0.6714(2) -0.25915(17) 0.0563(9) Uani 1 1 d . . .
F10 F 0.8264(2) 0.70474(16) 0.06735(15) 0.0438(7) Uani 1 1 d . . .
F11 F 0.8795(3) 0.7539(2) 0.00009(16) 0.0570(9) Uani 1 1 d . . .
F12 F 0.9665(2) 0.8073(2) 0.10465(17) 0.0537(8) Uani 1 1 d . . .
O1 O 0.5758(2) 1.18498(16) 0.42751(14) 0.0250(6) Uani 1 1 d . . .
O2 O 0.7500(2) 1.31397(16) 0.60380(13) 0.0252(6) Uani 1 1 d . . .
O3 O 0.8460(2) 1.37371(17) 0.48673(15) 0.0278(6) Uani 1 1 d . . .
H91 H 0.8130 1.3608 0.4435 0.029 Uiso 1 1 d . . .
O4 O 0.6840(2) 1.28167(16) 0.34879(14) 0.0249(6) Uani 1 1 d . . .
H92 H 0.6266 1.2430 0.3386 0.029 Uiso 1 1 d . . .
O5 O 0.4583(2) 0.78353(17) -0.19775(15) 0.0281(6) Uani 1 1 d . . .
H89 H 0.4747 0.7404 -0.2273 0.029 Uiso 1 1 d . . .
O6 O 0.5632(2) 0.66762(16) -0.14983(14) 0.0250(6) Uani 1 1 d . . .
O7 O 0.6734(2) 0.77874(16) 0.02665(14) 0.0268(6) Uani 1 1 d . . .
O8 O 0.7108(3) 0.60975(19) -0.15759(16) 0.0330(7) Uani 1 1 d . . .
O9 O 0.7488(3) 0.75169(19) -0.11802(18) 0.0394(8) Uani 1 1 d . . .
O10 O 0.7735(3) 0.83973(18) 0.14723(14) 0.0330(7) Uani 1 1 d . . .
O11 O 0.8299(3) 0.8949(2) 0.06656(18) 0.0428(8) Uani 1 1 d . . .
O12 O 0.5351(2) 0.86454(18) -0.02215(14) 0.0297(6) Uani 1 1 d . . .
H90 H 0.5187 0.8668 -0.0628 0.029 Uiso 1 1 d . . .
O13 O 0.5130(3) 1.2748(2) 0.50676(17) 0.0449(9) Uani 1 1 d . . .
O14 O 0.4092(3) 1.1335(2) 0.46020(16) 0.0363(7) Uani 1 1 d . . .
O15 O 0.8554(3) 1.3794(2) 0.72347(16) 0.0445(8) Uani 1 1 d . . .
O16 O 0.6690(4) 1.2897(2) 0.6903(2) 0.0581(11) Uani 1 1 d . . .
C1 C 0.7457(3) 1.2392(2) 0.32019(18) 0.0220(7) Uani 1 1 d . . .
C2 C 0.7051(3) 1.1590(2) 0.28743(18) 0.0202(7) Uani 1 1 d . . .
C3 C 0.7719(3) 1.1183(2) 0.26045(19) 0.0234(8) Uani 1 1 d . . .
H1 H 0.7431 1.0635 0.2386 0.028 Uiso 1 1 calc R . .
C4 C 0.8803(3) 1.1561(2) 0.2648(2) 0.0242(8) Uani 1 1 d . . .
C5 C 0.9181(3) 1.2368(2) 0.2956(2) 0.0244(8) Uani 1 1 d . . .
H2 H 0.9906 1.2640 0.2977 0.029 Uiso 1 1 calc R . .
C6 C 0.8528(3) 1.2784(2) 0.32321(19) 0.0225(8) Uani 1 1 d . . .
C7 C 0.9519(4) 1.1112(3) 0.2324(2) 0.0316(9) Uani 1 1 d . . .
C8 C 0.9296(8) 1.0987(6) 0.1583(4) 0.097(3) Uani 1 1 d . . .
H3 H 0.8696 1.0500 0.1310 0.116 Uiso 1 1 calc R . .
H4 H 0.9955 1.0965 0.1431 0.116 Uiso 1 1 calc R . .
H5 H 0.9094 1.1415 0.1535 0.116 Uiso 1 1 calc R . .
C9 C 0.9253(5) 1.0332(3) 0.2353(3) 0.0475(13) Uani 1 1 d . . .
H6 H 0.9709 1.0379 0.2771 0.057 Uiso 1 1 calc R . .
H7 H 0.9397 0.9967 0.1966 0.057 Uiso 1 1 calc R . .
H8 H 0.8480 1.0142 0.2342 0.057 Uiso 1 1 calc R . .
C10 C 1.0723(5) 1.1550(4) 0.2692(6) 0.108(4) Uani 1 1 d . . .
H9 H 1.1035 1.1894 0.2487 0.129 Uiso 1 1 calc R . .
H10 H 1.1115 1.1181 0.2659 0.129 Uiso 1 1 calc R . .
H11 H 1.0795 1.1856 0.3167 0.129 Uiso 1 1 calc R . .
C11 C 0.9943(3) 1.4028(2) 0.4365(2) 0.0231(8) Uani 1 1 d . . .
C12 C 0.9547(3) 1.3994(2) 0.49134(19) 0.0211(7) Uani 1 1 d . . .
C13 C 1.0301(3) 1.4220(2) 0.55227(19) 0.0232(8) Uani 1 1 d . . .
C14 C 1.1422(3) 1.4447(2) 0.5573(2) 0.0239(8) Uani 1 1 d . . .
H12 H 1.1923 1.4603 0.5995 0.029 Uiso 1 1 calc R . .
C15 C 1.1828(3) 1.4452(2) 0.5028(2) 0.0229(8) Uani 1 1 d . . .
C16 C 1.1058(3) 1.4250(2) 0.4425(2) 0.0242(8) Uani 1 1 d . . .
H13 H 1.1308 1.4266 0.4046 0.029 Uiso 1 1 calc R . .
C17 C 1.3059(3) 1.4679(2) 0.5083(2) 0.0281(8) Uani 1 1 d . . .
C18 C 1.3265(4) 1.4311(3) 0.4393(2) 0.0406(11) Uani 1 1 d . . .
H14 H 1.3327 1.3804 0.4324 0.049 Uiso 1 1 calc R . .
H15 H 1.3945 1.4645 0.4373 0.049 Uiso 1 1 calc R . .
H16 H 1.2655 1.4250 0.4039 0.049 Uiso 1 1 calc R . .
C19 C 1.3625(4) 1.4399(3) 0.5563(2) 0.0354(10) Uani 1 1 d . . .
H17 H 1.3864 1.4802 0.6023 0.042 Uiso 1 1 calc R . .
H18 H 1.4261 1.4287 0.5424 0.042 Uiso 1 1 calc R . .
H19 H 1.3111 1.3929 0.5547 0.042 Uiso 1 1 calc R . .
C20 C 1.3544(3) 1.5560(3) 0.5353(3) 0.0378(11) Uani 1 1 d . . .
H20 H 1.3510 1.5714 0.4976 0.045 Uiso 1 1 calc R . .
H21 H 1.4307 1.5733 0.5611 0.045 Uiso 1 1 calc R . .
H22 H 1.3125 1.5797 0.5646 0.045 Uiso 1 1 calc R . .
C21 C 0.8222(3) 1.2737(2) 0.58326(19) 0.0229(8) Uani 1 1 d . . .
C22 C 0.7808(3) 1.1927(2) 0.5514(2) 0.0250(8) Uani 1 1 d . . .
C23 C 0.8496(4) 1.1540(2) 0.5246(2) 0.0294(9) Uani 1 1 d . . .
H23 H 0.8223 1.0992 0.5028 0.035 Uiso 1 1 calc R . .
C24 C 0.9565(4) 1.1924(3) 0.5285(2) 0.0302(9) Uani 1 1 d . . .
C25 C 0.9961(3) 1.2724(2) 0.5621(2) 0.0275(8) Uani 1 1 d . . .
H24 H 1.0700 1.2996 0.5668 0.033 Uiso 1 1 calc R . .
C26 C 0.9296(3) 1.3138(2) 0.58914(19) 0.0249(8) Uani 1 1 d . . .
C27 C 1.0284(4) 1.1483(3) 0.4946(3) 0.0442(12) Uani 1 1 d . . .
C28 C 1.0570(7) 1.1047(5) 0.5414(4) 0.076 Uiso 1 1 d . . .
H25 H 1.1245 1.1381 0.5771 0.091 Uiso 1 1 calc R . .
H26 H 1.0670 1.0565 0.5139 0.091 Uiso 1 1 calc R . .
H27 H 0.9970 1.0930 0.5617 0.091 Uiso 1 1 calc R . .
C29 C 0.9675(7) 1.0853(5) 0.4313(4) 0.076 Uiso 1 1 d . . .
H28 H 0.9383 1.0384 0.4384 0.091 Uiso 1 1 calc R . .
H29 H 1.0156 1.0769 0.4014 0.091 Uiso 1 1 calc R . .
H30 H 0.9070 1.0975 0.4107 0.091 Uiso 1 1 calc R . .
C30 C 1.1412(6) 1.2003(5) 0.5039(4) 0.076 Uiso 1 1 d . . .
H31 H 1.1410 1.2169 0.4670 0.091 Uiso 1 1 calc R . .
H32 H 1.1929 1.1721 0.5040 0.091 Uiso 1 1 calc R . .
H33 H 1.1632 1.2457 0.5468 0.091 Uiso 1 1 calc R . .
C31 C 0.6048(3) 0.9627(2) 0.36275(19) 0.0232(8) Uani 1 1 d . . .
C32 C 0.6155(3) 1.0063(2) 0.4312(2) 0.0243(8) Uani 1 1 d . . .
H34 H 0.6276 0.9848 0.4629 0.029 Uiso 1 1 calc R . .
C33 C 0.6085(3) 1.0805(2) 0.45330(19) 0.0233(8) Uani 1 1 d . . .
C34 C 0.5853(3) 1.1098(2) 0.40582(19) 0.0219(7) Uani 1 1 d . . .
C35 C 0.5790(3) 1.0700(2) 0.33844(19) 0.0223(7) Uani 1 1 d . . .
C36 C 0.5892(3) 0.9972(2) 0.31842(19) 0.0228(8) Uani 1 1 d . . .
H35 H 0.5854 0.9697 0.2725 0.027 Uiso 1 1 calc R . .
C37 C 0.6165(4) 0.8827(2) 0.3363(2) 0.0282(9) Uani 1 1 d . . .
C38 C 0.6199(4) 0.8503(3) 0.3901(2) 0.0369(10) Uani 1 1 d . . .
H36 H 0.6958 0.8659 0.4158 0.044 Uiso 1 1 calc R . .
H37 H 0.5889 0.7938 0.3683 0.044 Uiso 1 1 calc R . .
H38 H 0.5771 0.8705 0.4205 0.044 Uiso 1 1 calc R . .
C39 C 0.7238(5) 0.8902(3) 0.3142(3) 0.0447(12) Uani 1 1 d . . .
H39 H 0.7087 0.8818 0.2667 0.054 Uiso 1 1 calc R . .
H40 H 0.7541 0.8516 0.3201 0.054 Uiso 1 1 calc R . .
H41 H 0.7767 0.9421 0.3418 0.054 Uiso 1 1 calc R . .
C40 C 0.5198(5) 0.8267(3) 0.2757(3) 0.0465(13) Uani 1 1 d . . .
H42 H 0.4606 0.8019 0.2912 0.056 Uiso 1 1 calc R . .
H43 H 0.5430 0.7871 0.2452 0.056 Uiso 1 1 calc R . .
H44 H 0.4937 0.8552 0.2519 0.056 Uiso 1 1 calc R . .
C41 C 0.2111(3) 0.6373(2) -0.2049(2) 0.0264(8) Uani 1 1 d . . .
H45 H 0.1764 0.5828 -0.2255 0.032 Uiso 1 1 calc R . .
C42 C 0.3082(3) 0.6697(2) -0.21759(19) 0.0230(8) Uani 1 1 d . . .
C43 C 0.3610(3) 0.7495(2) -0.18853(19) 0.0236(8) Uani 1 1 d . . .
C44 C 0.3120(3) 0.7966(2) -0.14786(19) 0.0246(8) Uani 1 1 d . . .
C45 C 0.2149(3) 0.7628(2) -0.1353(2) 0.0276(8) Uani 1 1 d . . .
H46 H 0.1828 0.7953 -0.1072 0.033 Uiso 1 1 calc R . .
C46 C 0.1633(3) 0.6833(2) -0.1623(2) 0.0280(8) Uani 1 1 d . . .
C47 C 0.0567(4) 0.6466(3) -0.1476(3) 0.0412(11) Uani 1 1 d . . .
C48 C 0.0425(7) 0.5668(5) -0.1538(4) 0.076 Uiso 1 1 d . . .
H47 H 0.0031 0.5299 -0.2001 0.091 Uiso 1 1 calc R . .
H48 H 0.0007 0.5561 -0.1230 0.091 Uiso 1 1 calc R . .
H49 H 0.1144 0.5617 -0.1423 0.091 Uiso 1 1 calc R . .
C49 C -0.0376(7) 0.6162(5) -0.2164(4) 0.076 Uiso 1 1 d . . .
H50 H -0.0678 0.6571 -0.2156 0.091 Uiso 1 1 calc R . .
H51 H -0.0959 0.5708 -0.2205 0.091 Uiso 1 1 calc R . .
H52 H -0.0064 0.6021 -0.2549 0.091 Uiso 1 1 calc R . .
C50 C 0.0244(7) 0.6975(5) -0.0980(4) 0.076 Uiso 1 1 d . . .
H53 H 0.0563 0.6997 -0.0540 0.091 Uiso 1 1 calc R . .
H54 H -0.0555 0.6793 -0.1077 0.091 Uiso 1 1 calc R . .
H55 H 0.0497 0.7491 -0.0976 0.091 Uiso 1 1 calc R . .
C51 C 0.4879(3) 0.5944(2) -0.1632(2) 0.0237(8) Uani 1 1 d . . .
C52 C 0.3980(3) 0.5609(2) -0.21913(19) 0.0229(8) Uani 1 1 d . . .
C53 C 0.3255(4) 0.4886(2) -0.2335(2) 0.0274(8) Uani 1 1 d . . .
H56 H 0.2645 0.4654 -0.2719 0.033 Uiso 1 1 calc R . .
C54 C 0.3392(4) 0.4490(2) -0.1931(2) 0.0274(8) Uani 1 1 d . . .
C55 C 0.4257(4) 0.4867(2) -0.1349(2) 0.0283(8) Uani 1 1 d . . .
H57 H 0.4348 0.4618 -0.1057 0.034 Uiso 1 1 calc R . .
C56 C 0.4996(3) 0.5602(2) -0.11829(19) 0.0240(8) Uani 1 1 d . . .
C57 C 0.3049(5) 0.3264(3) -0.1754(3) 0.0469(13) Uani 1 1 d . . .
H58 H 0.3426 0.2963 -0.2036 0.056 Uiso 1 1 calc R . .
H59 H 0.2460 0.2915 -0.1671 0.056 Uiso 1 1 calc R . .
H60 H 0.3569 0.3639 -0.1325 0.056 Uiso 1 1 calc R . .
C58 C 0.2569(4) 0.3688(2) -0.2113(2) 0.0358(10) Uani 1 1 d . . .
C59 C 0.1540(5) 0.3781(4) -0.1937(5) 0.077(2) Uani 1 1 d . . .
H61 H 0.1588 0.3838 -0.1473 0.093 Uiso 1 1 calc R . .
H62 H 0.0916 0.3324 -0.2244 0.093 Uiso 1 1 calc R . .
H63 H 0.1444 0.4241 -0.1980 0.093 Uiso 1 1 calc R . .
C60 C 0.2333(7) 0.3194(3) -0.2871(3) 0.076(2) Uani 1 1 d . . .
H64 H 0.1712 0.3265 -0.3117 0.091 Uiso 1 1 calc R . .
H65 H 0.2158 0.2648 -0.2952 0.091 Uiso 1 1 calc R . .
H66 H 0.2978 0.3355 -0.3026 0.091 Uiso 1 1 calc R . .
C61 C 0.5383(3) 0.6614(2) 0.01202(19) 0.0257(8) Uani 1 1 d . . .
C62 C 0.5798(3) 0.7420(2) 0.04222(19) 0.0241(8) Uani 1 1 d . . .
C63 C 0.5254(4) 0.7840(2) 0.08154(19) 0.0264(8) Uani 1 1 d . . .
C64 C 0.4291(3) 0.7437(2) 0.0918(2) 0.0284(8) Uani 1 1 d . . .
H67 H 0.3917 0.7723 0.1188 0.034 Uiso 1 1 calc R . .
C65 C 0.3865(4) 0.6637(3) 0.0641(2) 0.0299(9) Uani 1 1 d . . .
C66 C 0.4430(3) 0.6231(2) 0.0241(2) 0.0276(8) Uani 1 1 d . . .
H68 H 0.4159 0.5682 0.0047 0.033 Uiso 1 1 calc R . .
C67 C 0.2854(4) 0.6198(3) 0.0796(3) 0.0385(10) Uani 1 1 d . . .
C68 C 0.3256(5) 0.5925(4) 0.1327(3) 0.0626(18) Uani 1 1 d . . .
H69 H 0.3309 0.5411 0.1103 0.075 Uiso 1 1 calc R . .
H70 H 0.2739 0.5901 0.1603 0.075 Uiso 1 1 calc R . .
H71 H 0.3976 0.6289 0.1614 0.075 Uiso 1 1 calc R . .
C69 C 0.2139(5) 0.5478(4) 0.0177(3) 0.0660(19) Uani 1 1 d . . .
H72 H 0.1598 0.5607 -0.0078 0.079 Uiso 1 1 calc R . .
H73 H 0.1762 0.5083 0.0317 0.079 Uiso 1 1 calc R . .
H74 H 0.2595 0.5279 -0.0106 0.079 Uiso 1 1 calc R . .
C70 C 0.2214(7) 0.6714(4) 0.1086(5) 0.091(3) Uani 1 1 d . . .
H75 H 0.2489 0.6961 0.1578 0.109 Uiso 1 1 calc R . .
H76 H 0.1439 0.6405 0.0959 0.109 Uiso 1 1 calc R . .
H77 H 0.2299 0.7113 0.0910 0.109 Uiso 1 1 calc R . .
C71 C 0.4652(3) 0.8956(2) 0.0073(2) 0.0241(8) Uani 1 1 d . . .
C72 C 0.4697(3) 0.9067(2) 0.0743(2) 0.0265(8) Uani 1 1 d . . .
C73 C 0.3966(4) 0.9368(2) 0.1059(2) 0.0290(9) Uani 1 1 d . . .
H78 H 0.3994 0.9425 0.1508 0.035 Uiso 1 1 calc R . .
C74 C 0.3201(3) 0.9586(2) 0.0735(2) 0.0304(9) Uani 1 1 d . . .
C75 C 0.3177(3) 0.9484(2) 0.0073(2) 0.0298(9) Uani 1 1 d . . .
H79 H 0.2672 0.9637 -0.0159 0.036 Uiso 1 1 calc R . .
C76 C 0.3875(3) 0.9162(2) -0.0256(2) 0.0262(8) Uani 1 1 d . . .
C77 C 0.2387(4) 0.9925(3) 0.1063(3) 0.0390(11) Uani 1 1 d . . .
C78 C 0.2403(5) 0.9854(4) 0.1731(3) 0.0647(18) Uani 1 1 d . . .
H80 H 0.1865 0.9361 0.1652 0.078 Uiso 1 1 calc R . .
H81 H 0.2220 1.0280 0.2035 0.078 Uiso 1 1 calc R . .
H82 H 0.3133 0.9876 0.1935 0.078 Uiso 1 1 calc R . .
C79 C 0.2697(5) 1.0772(3) 0.1179(4) 0.073(2) Uani 1 1 d . . .
H83 H 0.3209 1.1093 0.1625 0.087 Uiso 1 1 calc R . .
H84 H 0.2038 1.0919 0.1154 0.087 Uiso 1 1 calc R . .
H85 H 0.3044 1.0849 0.0834 0.087 Uiso 1 1 calc R . .
C80 C 0.1227(4) 0.9487(4) 0.0605(3) 0.0540(15) Uani 1 1 d . . .
H86 H 0.1073 0.9734 0.0303 0.065 Uiso 1 1 calc R . .
H87 H 0.0705 0.9495 0.0880 0.065 Uiso 1 1 calc R . .
H88 H 0.1160 0.8951 0.0338 0.065 Uiso 1 1 calc R . .
C81 C 0.3951(4) 1.2066(3) 0.3830(2) 0.0336(9) Uani 1 1 d . . .
C82 C 0.6947(5) 1.4215(3) 0.6795(3) 0.0516(14) Uani 1 1 d . . .
C83 C 0.8683(4) 0.7695(3) 0.0614(2) 0.0380(10) Uani 1 1 d . . .
C84 C 0.6656(4) 0.6633(3) -0.2460(3) 0.0401(11) Uani 1 1 d . . .
C85 C 1.1008(10) 1.8968(7) 0.2845(6) 0.032(3) Uiso 0.35 1 d P . .
C86 C 1.1106(11) 1.8769(8) 0.3226(7) 0.037(3) Uiso 0.35 1 d P . .
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'
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'
Cl Cl 0.1484 0.1585 '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
C86 Cl1 C85 33.0(6) . . ?
C86 Cl2 C85 33.3(6) . . ?
C85 Cl3 C86 38.0(7) . . ?
C13 S1 C26 95.99(18) . . ?
C11 S2 C6 101.51(18) . . ?
C35 S3 C2 100.36(17) . . ?
C33 S4 C22 97.63(18) . . ?
O16 S5 O15 120.7(3) . . ?
O16 S5 O2 110.4(2) . . ?
O15 S5 O2 111.45(18) . . ?
O16 S5 C82 107.9(3) . . ?
O15 S5 C82 107.8(3) . . ?
O2 S5 C82 95.6(2) . . ?
O13 S6 O14 124.1(2) . . ?
O13 S6 O1 107.06(19) . . ?
O14 S6 O1 111.75(18) . . ?
O13 S6 C81 105.2(2) . . ?
O14 S6 C81 105.8(2) . . ?
O1 S6 C81 99.99(18) . . ?
C76 S7 C44 98.13(18) . . ?
C42 S8 C52 97.88(18) . . ?
C56 S9 C61 99.54(19) . . ?
C72 S10 C63 100.50(19) . . ?
O9 S11 O8 124.1(2) . . ?
O9 S11 O6 106.25(18) . . ?
O8 S11 O6 111.43(17) . . ?
O9 S11 C84 106.2(2) . . ?
O8 S11 C84 104.8(2) . . ?
O6 S11 C84 101.82(18) . . ?
O11 S12 O10 123.5(2) . . ?
O11 S12 O7 107.77(19) . . ?
O10 S12 O7 111.32(17) . . ?
O11 S12 C83 105.9(2) . . ?
O10 S12 C83 105.1(2) . . ?
O7 S12 C83 100.71(19) . . ?
C34 O1 S6 119.9(2) . . ?
C21 O2 S5 118.8(2) . . ?
C51 O6 S11 119.7(2) . . ?
C62 O7 S12 122.2(2) . . ?
O4 C1 C2 122.4(3) . . ?
O4 C1 C6 118.5(3) . . ?
C2 C1 C6 119.1(3) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 S3 118.3(3) . . ?
C3 C2 S3 121.4(3) . . ?
C2 C3 C4 121.6(4) . . ?
C5 C4 C3 117.2(4) . . ?
C5 C4 C7 121.3(4) . . ?
C3 C4 C7 121.3(4) . . ?
C6 C5 C4 122.0(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 S2 121.0(3) . . ?
C1 C6 S2 119.2(3) . . ?
C9 C7 C10 107.0(5) . . ?
C9 C7 C4 111.7(4) . . ?
C10 C7 C4 110.7(4) . . ?
C9 C7 C8 108.4(5) . . ?
C10 C7 C8 111.2(7) . . ?
C4 C7 C8 108.0(4) . . ?
C16 C11 C12 120.4(4) . . ?
C16 C11 S2 119.6(3) . . ?
C12 C11 S2 119.9(3) . . ?
O3 C12 C13 119.2(3) . . ?
O3 C12 C11 122.5(3) . . ?
C13 C12 C11 118.3(3) . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 S1 119.3(3) . . ?
C14 C13 S1 120.3(3) . . ?
C15 C14 C13 122.2(4) . . ?
C14 C15 C16 116.7(4) . . ?
C14 C15 C17 121.8(4) . . ?
C16 C15 C17 121.5(4) . . ?
C11 C16 C15 122.0(4) . . ?
C20 C17 C18 109.3(4) . . ?
C20 C17 C15 108.8(3) . . ?
C18 C17 C15 110.7(3) . . ?
C20 C17 C19 109.6(4) . . ?
C18 C17 C19 108.2(4) . . ?
C15 C17 C19 110.2(3) . . ?
C26 C21 C22 120.9(4) . . ?
C26 C21 O2 120.3(3) . . ?
C22 C21 O2 118.6(3) . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 S4 120.4(3) . . ?
C21 C22 S4 121.5(3) . . ?
C24 C23 C22 122.6(4) . . ?
C23 C24 C25 118.0(4) . . ?
C23 C24 C27 121.3(4) . . ?
C25 C24 C27 120.6(4) . . ?
C24 C25 C26 121.4(4) . . ?
C21 C26 C25 119.0(4) . . ?
C21 C26 S1 122.4(3) . . ?
C25 C26 S1 118.3(3) . . ?
C29 C27 C30 121.5(6) . . ?
C29 C27 C24 112.2(5) . . ?
C30 C27 C24 113.2(5) . . ?
C29 C27 C28 102.6(5) . . ?
C30 C27 C28 100.2(5) . . ?
C24 C27 C28 104.0(5) . . ?
C36 C31 C32 117.4(4) . . ?
C36 C31 C37 119.2(3) . . ?
C32 C31 C37 123.3(4) . . ?
C33 C32 C31 121.2(4) . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 S4 120.5(3) . . ?
C34 C33 S4 120.5(3) . . ?
C35 C34 C33 121.6(4) . . ?
C35 C34 O1 118.9(3) . . ?
C33 C34 O1 119.4(3) . . ?
C36 C35 C34 118.0(4) . . ?
C36 C35 S3 119.4(3) . . ?
C34 C35 S3 122.6(3) . . ?
C35 C36 C31 122.8(4) . . ?
C31 C37 C40 109.7(4) . . ?
C31 C37 C38 111.7(3) . . ?
C40 C37 C38 108.4(4) . . ?
C31 C37 C39 107.8(3) . . ?
C40 C37 C39 109.4(4) . . ?
C38 C37 C39 109.8(4) . . ?
C42 C41 C46 121.3(4) . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 S8 120.4(3) . . ?
C43 C42 S8 118.7(3) . . ?
O5 C43 C42 122.8(4) . . ?
O5 C43 C44 118.6(4) . . ?
C42 C43 C44 118.5(4) . . ?
C45 C44 C43 119.6(4) . . ?
C45 C44 S7 121.7(3) . . ?
C43 C44 S7 118.7(3) . . ?
C46 C45 C44 122.4(4) . . ?
C45 C46 C41 117.2(4) . . ?
C45 C46 C47 121.9(4) . . ?
C41 C46 C47 120.8(4) . . ?
C50 C47 C48 121.4(6) . . ?
C50 C47 C46 115.4(5) . . ?
C48 C47 C46 112.5(5) . . ?
C50 C47 C49 105.5(5) . . ?
C48 C47 C49 92.2(5) . . ?
C46 C47 C49 105.3(5) . . ?
C56 C51 C52 121.1(4) . . ?
C56 C51 O6 120.4(3) . . ?
C52 C51 O6 118.4(3) . . ?
C53 C52 C51 118.8(4) . . ?
C53 C52 S8 118.8(3) . . ?
C51 C52 S8 122.4(3) . . ?
C52 C53 C54 122.0(4) . . ?
C53 C54 C55 117.5(4) . . ?
C53 C54 C58 120.1(4) . . ?
C55 C54 C58 122.3(4) . . ?
C54 C55 C56 122.0(4) . . ?
C51 C56 C55 118.2(4) . . ?
C51 C56 S9 122.1(3) . . ?
C55 C56 S9 119.7(3) . . ?
C59 C58 C57 111.4(5) . . ?
C59 C58 C54 108.9(4) . . ?
C57 C58 C54 110.9(4) . . ?
C59 C58 C60 110.4(6) . . ?
C57 C58 C60 106.1(4) . . ?
C54 C58 C60 109.1(4) . . ?
C62 C61 C66 119.1(4) . . ?
C62 C61 S9 121.0(3) . . ?
C66 C61 S9 119.9(3) . . ?
C63 C62 C61 120.7(4) . . ?
C63 C62 O7 121.5(4) . . ?
C61 C62 O7 117.6(3) . . ?
C62 C63 C64 118.6(4) . . ?
C62 C63 S10 122.1(3) . . ?
C64 C63 S10 119.3(3) . . ?
C65 C64 C63 122.6(4) . . ?
C64 C65 C66 117.4(4) . . ?
C64 C65 C67 122.3(4) . . ?
C66 C65 C67 120.2(4) . . ?
C65 C66 C61 121.6(4) . . ?
C70 C67 C69 111.7(6) . . ?
C70 C67 C68 107.5(6) . . ?
C69 C67 C68 106.8(5) . . ?
C70 C67 C65 111.7(4) . . ?
C69 C67 C65 111.1(4) . . ?
C68 C67 C65 107.9(4) . . ?
O12 C71 C76 123.4(4) . . ?
O12 C71 C72 118.6(4) . . ?
C76 C71 C72 118.1(4) . . ?
C73 C72 C71 120.2(4) . . ?
C73 C72 S10 120.5(3) . . ?
C71 C72 S10 119.2(3) . . ?
C74 C73 C72 121.9(4) . . ?
C73 C74 C75 117.3(4) . . ?
C73 C74 C77 123.7(4) . . ?
C75 C74 C77 119.0(4) . . ?
C76 C75 C74 121.5(4) . . ?
C71 C76 C75 121.0(4) . . ?
C71 C76 S7 118.2(3) . . ?
C75 C76 S7 120.8(3) . . ?
C79 C77 C78 109.8(5) . . ?
C79 C77 C80 109.4(5) . . ?
C78 C77 C80 107.8(5) . . ?
C79 C77 C74 108.7(4) . . ?
C78 C77 C74 110.8(4) . . ?
C80 C77 C74 110.2(4) . . ?
F1 C81 F3 109.3(4) . . ?
F1 C81 F2 109.6(4) . . ?
F3 C81 F2 109.1(4) . . ?
F1 C81 S6 111.1(3) . . ?
F3 C81 S6 107.5(3) . . ?
F2 C81 S6 110.2(3) . . ?
F4 C82 F5 109.2(5) . . ?
F4 C82 F6 108.5(6) . . ?
F5 C82 F6 109.0(5) . . ?
F4 C82 S5 112.3(4) . . ?
F5 C82 S5 107.3(4) . . ?
F6 C82 S5 110.4(4) . . ?
F10 C83 F11 109.4(4) . . ?
F10 C83 F12 108.6(4) . . ?
F11 C83 F12 108.5(4) . . ?
F10 C83 S12 111.1(3) . . ?
F11 C83 S12 111.4(4) . . ?
F12 C83 S12 107.8(3) . . ?
F9 C84 F8 109.0(4) . . ?
F9 C84 F7 108.6(4) . . ?
F8 C84 F7 108.9(4) . . ?
F9 C84 S11 108.2(3) . . ?
F8 C84 S11 111.4(3) . . ?
F7 C84 S11 110.6(4) . . ?
C86 C85 Cl3 90.5(12) . . ?
C86 C85 Cl2 63.0(10) . . ?
Cl3 C85 Cl2 121.4(9) . . ?
C86 C85 Cl1 64.8(10) . . ?
Cl3 C85 Cl1 120.7(8) . . ?
Cl2 C85 Cl1 95.0(6) . . ?
C85 C86 Cl3 51.5(9) . . ?
C85 C86 Cl2 83.7(11) . . ?
Cl3 C86 Cl2 112.6(8) . . ?
C85 C86 Cl1 82.2(11) . . ?
Cl3 C86 Cl1 110.6(8) . . ?
Cl2 C86 Cl1 109.1(8) . . ?
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
Cl1 C86 1.739(15) . ?
Cl1 C85 1.905(14) . ?
Cl2 C86 1.702(14) . ?
Cl2 C85 1.899(14) . ?
Cl3 C85 1.332(13) . ?
Cl3 C86 1.701(14) . ?
S1 C13 1.784(4) . ?
S1 C26 1.786(4) . ?
S2 C11 1.777(4) . ?
S2 C6 1.785(4) . ?
S3 C35 1.780(4) . ?
S3 C2 1.793(4) . ?
S4 C33 1.787(4) . ?
S4 C22 1.789(4) . ?
S5 O16 1.400(4) . ?
S5 O15 1.413(4) . ?
S5 O2 1.579(3) . ?
S5 C82 1.832(6) . ?
S6 O13 1.413(3) . ?
S6 O14 1.415(3) . ?
S6 O1 1.586(3) . ?
S6 C81 1.835(5) . ?
S7 C76 1.778(4) . ?
S7 C44 1.793(4) . ?
S8 C42 1.780(4) . ?
S8 C52 1.781(4) . ?
S9 C56 1.787(4) . ?
S9 C61 1.789(4) . ?
S10 C72 1.778(4) . ?
S10 C63 1.788(4) . ?
S11 O9 1.409(3) . ?
S11 O8 1.413(3) . ?
S11 O6 1.589(3) . ?
S11 C84 1.836(5) . ?
S12 O11 1.414(3) . ?
S12 O10 1.422(3) . ?
S12 O7 1.572(3) . ?
S12 C83 1.836(5) . ?
F1 C81 1.317(5) . ?
F2 C81 1.331(5) . ?
F3 C81 1.326(5) . ?
F4 C82 1.272(7) . ?
F5 C82 1.318(6) . ?
F6 C82 1.328(8) . ?
F7 C84 1.337(6) . ?
F8 C84 1.331(6) . ?
F9 C84 1.322(5) . ?
F10 C83 1.312(6) . ?
F11 C83 1.316(6) . ?
F12 C83 1.327(5) . ?
O1 C34 1.426(5) . ?
O2 C21 1.409(5) . ?
O3 C12 1.362(4) . ?
O4 C1 1.368(5) . ?
O5 C43 1.363(5) . ?
O6 C51 1.420(5) . ?
O7 C62 1.414(5) . ?
O12 C71 1.349(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.399(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.397(6) . ?
C4 C5 1.397(6) . ?
C4 C7 1.532(5) . ?
C5 C6 1.392(6) . ?
C7 C9 1.509(7) . ?
C7 C10 1.524(8) . ?
C7 C8 1.534(8) . ?
C11 C16 1.387(6) . ?
C11 C12 1.401(6) . ?
C12 C13 1.392(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.387(6) . ?
C15 C16 1.402(6) . ?
C15 C17 1.536(5) . ?
C17 C20 1.532(6) . ?
C17 C18 1.535(6) . ?
C17 C19 1.537(6) . ?
C21 C26 1.389(6) . ?
C21 C22 1.404(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.386(6) . ?
C24 C25 1.390(6) . ?
C24 C27 1.539(6) . ?
C25 C26 1.399(6) . ?
C27 C29 1.433(9) . ?
C27 C30 1.504(9) . ?
C27 C28 1.620(10) . ?
C31 C36 1.392(6) . ?
C31 C32 1.410(5) . ?
C31 C37 1.529(6) . ?
C32 C33 1.395(6) . ?
C33 C34 1.395(6) . ?
C34 C35 1.389(5) . ?
C35 C36 1.389(6) . ?
C37 C40 1.530(7) . ?
C37 C38 1.532(6) . ?
C37 C39 1.547(6) . ?
C41 C42 1.388(6) . ?
C41 C46 1.398(6) . ?
C42 C43 1.395(6) . ?
C43 C44 1.399(6) . ?
C44 C45 1.396(6) . ?
C45 C46 1.389(6) . ?
C46 C47 1.539(6) . ?
C47 C50 1.397(9) . ?
C47 C48 1.485(9) . ?
C47 C49 1.615(10) . ?
C51 C56 1.391(6) . ?
C51 C52 1.392(6) . ?
C52 C53 1.387(6) . ?
C53 C54 1.394(6) . ?
C54 C55 1.395(6) . ?
C54 C58 1.537(6) . ?
C55 C56 1.400(6) . ?
C57 C58 1.518(7) . ?
C58 C59 1.496(8) . ?
C58 C60 1.539(7) . ?
C61 C62 1.395(6) . ?
C61 C66 1.402(6) . ?
C62 C63 1.386(6) . ?
C63 C64 1.407(6) . ?
C64 C65 1.384(6) . ?
C65 C66 1.400(6) . ?
C65 C67 1.543(6) . ?
C67 C70 1.511(8) . ?
C67 C69 1.519(7) . ?
C67 C68 1.531(8) . ?
C71 C76 1.389(6) . ?
C71 C72 1.405(6) . ?
C72 C73 1.397(6) . ?
C73 C74 1.388(6) . ?
C74 C75 1.396(6) . ?
C74 C77 1.536(6) . ?
C75 C76 1.392(6) . ?
C77 C79 1.523(8) . ?
C77 C78 1.525(8) . ?
C77 C80 1.527(7) . ?
C85 C86 1.048(18) . ?
