#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180232 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/18/7111816.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_7111816
loop_
_publ_author_name
'Vaclav Havel'
'Vladimir Sindelar'
'Marek Necas'
'Angel E. Kaifer'
_publ_section_title
;
 Water-mediated inclusion of benzoates and tosylates inside the bambusuril
 macrocycle
;
_journal_name_full               Chem.Commun.
_journal_page_first              1372
_journal_paper_doi               10.1039/c3cc47828a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C170 H206 Cl30 N26 O19 S2'
_chemical_formula_weight         4045.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.277(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.105(2)
_cell_length_b                   19.2496(19)
_cell_length_c                   25.274(3)
_cell_measurement_reflns_used    19704
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      7.1
_cell_volume                     10251.1(19)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  Multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            141993
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_diffrn_source                   'Rotating Anode'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.480
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4204
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.324
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         18024
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.1106
_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)+(0.1851P)²+24.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3198
_refine_ls_wR_factor_ref         0.3236
_reflns_number_gt                17072
_reflns_number_total             18024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc47828a.txt
_cod_data_source_block           vh05
_cod_original_cell_volume        10251(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7111816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S61 S 0.15480(5) 0.54025(6) 0.08271(5) 0.0368(3) Uani 1 1 d . . .
O61 O 0.1226(2) 0.5586(3) 0.12909(19) 0.0826(17) Uani 1 1 d . . .
O62 O 0.11616(18) 0.4974(2) 0.04631(17) 0.0531(10) Uani 1 1 d . . .
O63 O 0.18148(19) 0.5978(2) 0.0554(2) 0.0643(12) Uani 1 1 d . . .
C61 C 0.2203(2) 0.4871(2) 0.10498(18) 0.0328(9) Uani 1 1 d . . .
C62 C 0.2672(2) 0.4714(3) 0.0715(2) 0.0414(11) Uani 1 1 d . . .
H62B H 0.2656 0.4900 0.0367 0.050 Uiso 1 1 calc R . .
C63 C 0.3173(2) 0.4280(3) 0.0887(2) 0.0503(13) Uani 1 1 d . . .
H63B H 0.3495 0.4176 0.0652 0.060 Uiso 1 1 calc R . .
C64 C 0.3210(3) 0.3999(3) 0.1391(3) 0.0510(14) Uani 1 1 d . . .
C65 C 0.2741(3) 0.4179(3) 0.1733(2) 0.0471(13) Uani 1 1 d . . .
H65A H 0.2764 0.4005 0.2085 0.056 Uiso 1 1 calc R . .
C66 C 0.2241(2) 0.4607(3) 0.1566(2) 0.0391(11) Uani 1 1 d . . .
H66A H 0.1924 0.4722 0.1804 0.047 Uiso 1 1 calc R . .
C67 C 0.3731(3) 0.3491(4) 0.1563(4) 0.077(2) Uani 1 1 d . . .
H67A H 0.4124 0.3618 0.1399 0.116 Uiso 1 1 calc R . .
H67B H 0.3605 0.3020 0.1453 0.116 Uiso 1 1 calc R . .
H67C H 0.3801 0.3506 0.1950 0.116 Uiso 1 1 calc R . .
O1 O 1.06866(15) 0.49306(16) -0.19566(11) 0.0320(7) Uani 1 1 d . . .
O2 O 1.31696(15) 0.52999(19) -0.06035(14) 0.0417(8) Uani 1 1 d . . .
O3 O 0.88083(16) 0.25991(19) -0.17622(13) 0.0412(8) Uani 1 1 d . . .
O4 O 1.13605(14) 0.28938(16) -0.04605(12) 0.0314(7) Uani 1 1 d . . .
O5 O 0.91079(14) 0.27157(16) 0.06443(12) 0.0314(7) Uani 1 1 d . . .
O6 O 1.15871(15) 0.31855(17) 0.19229(13) 0.0374(7) Uani 1 1 d . . .
N1 N 1.11598(17) 0.5600(2) -0.12858(14) 0.0311(8) Uani 1 1 d . . .
N2 N 1.13211(18) 0.44600(19) -0.12710(14) 0.0299(8) Uani 1 1 d . . .
N3 N 1.21646(17) 0.5747(2) -0.07674(15) 0.0325(8) Uani 1 1 d . . .
N4 N 1.22789(17) 0.4603(2) -0.06934(16) 0.0340(8) Uani 1 1 d . . .
N5 N 0.96981(18) 0.3286(2) -0.16052(15) 0.0326(8) Uani 1 1 d . . .
N6 N 0.92597(17) 0.2781(2) -0.09208(15) 0.0327(8) Uani 1 1 d . . .
N7 N 1.06828(17) 0.3456(2) -0.10699(15) 0.0308(8) Uani 1 1 d . . .
N8 N 1.02691(17) 0.2902(2) -0.04010(14) 0.0308(8) Uani 1 1 d . . .
N9 N 1.01581(17) 0.30008(19) 0.05425(14) 0.0286(8) Uani 1 1 d . . .
N10 N 0.96436(17) 0.35348(19) 0.11672(15) 0.0304(8) Uani 1 1 d . . .
N11 N 1.11581(17) 0.31731(19) 0.10624(15) 0.0313(8) Uani 1 1 d . . .
N12 N 1.06366(18) 0.3722(2) 0.16869(14) 0.0313(8) Uani 1 1 d . . .
C1 C 1.1022(2) 0.4990(2) -0.15482(17) 0.0282(9) Uani 1 1 d . . .
C2 C 1.2596(2) 0.5228(3) -0.06830(18) 0.0340(10) Uani 1 1 d . . .
C3 C 1.1519(2) 0.5495(2) -0.07835(17) 0.0289(9) Uani 1 1 d . . .
H3A H 1.1285 0.5673 -0.0478 0.035 Uiso 1 1 calc R . .
C4 C 1.1602(2) 0.4684(2) -0.07594(17) 0.0285(9) Uani 1 1 d . . .
H4A H 1.1381 0.4476 -0.0458 0.034 Uiso 1 1 calc R . .
C5 C 0.9214(2) 0.2866(2) -0.14568(18) 0.0330(10) Uani 1 1 d . . .
C6 C 1.0826(2) 0.3069(2) -0.06266(17) 0.0285(9) Uani 1 1 d . . .
C7 C 1.00082(19) 0.3614(2) -0.11490(17) 0.0285(9) Uani 1 1 d . . .
H7A H 0.9928 0.4126 -0.1146 0.034 Uiso 1 1 calc R . .
C8 C 0.97215(19) 0.3244(2) -0.06669(17) 0.0288(9) Uani 1 1 d . . .
H8A H 0.9520 0.3583 -0.0428 0.035 Uiso 1 1 calc R . .
C9 C 0.9584(2) 0.3044(2) 0.07694(17) 0.0275(9) Uani 1 1 d . . .
C10 C 1.1170(2) 0.3342(2) 0.15905(17) 0.0288(9) Uani 1 1 d . . .
C11 C 1.0627(2) 0.3491(2) 0.07652(17) 0.0279(9) Uani 1 1 d . . .
H11A H 1.0770 0.3822 0.0492 0.033 Uiso 1 1 calc R . .
C12 C 1.0261(2) 0.3870(2) 0.12023(17) 0.0288(9) Uani 1 1 d . . .
H12A H 1.0227 0.4380 0.1134 0.035 Uiso 1 1 calc R . .
C13 C 1.0888(2) 0.6256(2) -0.14644(18) 0.0302(9) Uani 1 1 d . . .
H13A H 1.1220 0.6620 -0.1432 0.045 Uiso 1 1 calc R . .
H13B H 1.0748 0.6216 -0.1844 0.045 Uiso 1 1 calc R . .
C14 C 1.1167(2) 0.3738(2) -0.13905(17) 0.0288(9) Uani 1 1 d . . .
H14A H 1.1021 0.3700 -0.1769 0.035 Uiso 1 1 calc R . .
H14B H 1.1556 0.3454 -0.1336 0.035 Uiso 1 1 calc R . .
C15 C 1.0256(2) 0.2545(2) 0.00981(16) 0.0289(9) Uani 1 1 d . . .
H15A H 1.0663 0.2294 0.0165 0.035 Uiso 1 1 calc R . .
H15B H 0.9913 0.2194 0.0074 0.035 Uiso 1 1 calc R . .
C16 C 1.2334(2) 0.6471(2) -0.0655(2) 0.0387(11) Uani 1 1 d . . .
H16A H 1.2710 0.6480 -0.0402 0.046 Uiso 1 1 calc R . .
H16B H 1.1979 0.6695 -0.0480 0.046 Uiso 1 1 calc R . .
C17 C 1.2478(2) 0.6893(3) -0.1138(2) 0.0432(12) Uani 1 1 d . . .
C18 C 1.2479(3) 0.7615(4) -0.1098(3) 0.0693(19) Uani 1 1 d . . .
H18A H 1.2370 0.7829 -0.0777 0.083 Uiso 1 1 calc R . .
C19 C 1.2638(4) 0.8024(4) -0.1520(4) 0.089(3) Uani 1 1 d . . .
H19A H 1.2639 0.8515 -0.1486 0.107 Uiso 1 1 calc R . .
C20 C 1.2795(4) 0.7722(5) -0.1988(4) 0.089(3) Uani 1 1 d . . .
H20A H 1.2912 0.8004 -0.2275 0.107 Uiso 1 1 calc R . .
C21 C 1.2781(5) 0.7007(6) -0.2039(3) 0.094(3) Uani 1 1 d . . .
H21A H 1.2878 0.6795 -0.2364 0.113 Uiso 1 1 calc R . .
C22 C 1.2623(4) 0.6596(4) -0.1606(3) 0.0672(18) Uani 1 1 d . . .
H22A H 1.2617 0.6104 -0.1640 0.081 Uiso 1 1 calc R . .
C23 C 1.2600(2) 0.3951(2) -0.05663(18) 0.0347(10) Uani 1 1 d . . .
H23A H 1.2308 0.3647 -0.0380 0.042 Uiso 1 1 calc R . .
H23B H 1.2971 0.4048 -0.0319 0.042 Uiso 1 1 calc R . .
C24 C 1.2826(2) 0.3564(3) -0.10420(19) 0.0346(10) Uani 1 1 d . . .
C25 C 1.2882(2) 0.3872(3) -0.1534(2) 0.0433(11) Uani 1 1 d . . .
H25A H 1.2761 0.4344 -0.1585 0.052 Uiso 1 1 calc R . .
C26 C 1.3111(3) 0.3500(3) -0.1947(2) 0.0490(13) Uani 1 1 d . . .
H26A H 1.3146 0.3718 -0.2281 0.059 Uiso 1 1 calc R . .
C27 C 1.3289(3) 0.2817(3) -0.1883(2) 0.0504(13) Uani 1 1 d . . .
H27A H 1.3451 0.2566 -0.2169 0.061 Uiso 1 1 calc R . .
C28 C 1.3231(3) 0.2499(3) -0.1397(2) 0.0487(13) Uani 1 1 d . . .
H28A H 1.3348 0.2026 -0.1349 0.058 Uiso 1 1 calc R . .
C29 C 1.3002(3) 0.2873(3) -0.0983(2) 0.0441(12) Uani 1 1 d . . .
H29A H 1.2965 0.2651 -0.0650 0.053 Uiso 1 1 calc R . .
C30 C 0.9653(2) 0.3618(3) -0.21228(19) 0.0389(11) Uani 1 1 d . . .
H30A H 0.9824 0.4095 -0.2087 0.047 Uiso 1 1 calc R . .
H30B H 0.9199 0.3655 -0.2244 0.047 Uiso 1 1 calc R . .
C31 C 1.0006(2) 0.3234(3) -0.2544(2) 0.0454(12) Uani 1 1 d . . .
C32 C 1.0285(4) 0.3599(4) -0.2936(3) 0.0692(19) Uani 1 1 d . . .
H32A H 1.0263 0.4092 -0.2934 0.083 Uiso 1 1 calc R . .
C33 C 1.0597(5) 0.3269(6) -0.3333(3) 0.093(3) Uani 1 1 d . . .
H33A H 1.0786 0.3533 -0.3600 0.112 Uiso 1 1 calc R . .
C34 C 1.0629(4) 0.2547(5) -0.3336(3) 0.086(3) Uani 1 1 d . . .
H34A H 1.0838 0.2314 -0.3608 0.103 Uiso 1 1 calc R . .
C35 C 1.0360(3) 0.2175(4) -0.2948(3) 0.0716(19) Uani 1 1 d . . .
H35A H 1.0381 0.1682 -0.2951 0.086 Uiso 1 1 calc R . .
C36 C 1.0056(3) 0.2514(3) -0.2548(3) 0.0575(15) Uani 1 1 d . . .
H36A H 0.9880 0.2250 -0.2275 0.069 Uiso 1 1 calc R . .
C37 C 0.8776(2) 0.2424(3) -0.06426(19) 0.0353(10) Uani 1 1 d . . .
H37A H 0.8370 0.2444 -0.0859 0.042 Uiso 1 1 calc R . .
H37B H 0.8714 0.2669 -0.0305 0.042 Uiso 1 1 calc R . .
C38 C 0.8938(2) 0.1665(2) -0.05229(19) 0.0365(10) Uani 1 1 d . . .
C39 C 0.8629(3) 0.1321(3) -0.0128(2) 0.0505(13) Uani 1 1 d . . .
H39A H 0.8326 0.1562 0.0067 0.061 Uiso 1 1 calc R . .
C40 C 0.8761(3) 0.0622(3) -0.0017(2) 0.0580(16) Uani 1 1 d . . .
H40A H 0.8543 0.0388 0.0249 0.070 Uiso 1 1 calc R . .
C41 C 0.9206(3) 0.0273(3) -0.0293(3) 0.0577(16) Uani 1 1 d . . .
H41A H 0.9297 -0.0201 -0.0216 0.069 Uiso 1 1 calc R . .
C42 C 0.9518(3) 0.0609(3) -0.0679(3) 0.0566(15) Uani 1 1 d . . .
H42A H 0.9831 0.0370 -0.0865 0.068 Uiso 1 1 calc R . .
C43 C 0.9376(3) 0.1307(3) -0.0800(2) 0.0462(12) Uani 1 1 d . . .
H43A H 0.9584 0.1534 -0.1075 0.055 Uiso 1 1 calc R . .
C44 C 1.1738(2) 0.2969(3) 0.08219(19) 0.0352(10) Uani 1 1 d . . .
H44A H 1.2103 0.3172 0.1031 0.042 Uiso 1 1 calc R . .
H44B H 1.1735 0.3171 0.0461 0.042 Uiso 1 1 calc R . .
C45 C 1.1836(2) 0.2195(3) 0.07823(19) 0.0361(10) Uani 1 1 d . . .
C46 C 1.2328(3) 0.1955(4) 0.0492(3) 0.0626(16) Uani 1 1 d . . .
H46A H 1.2589 0.2277 0.0320 0.075 Uiso 1 1 calc R . .
C47 C 1.2444(4) 0.1243(4) 0.0448(3) 0.079(2) Uani 1 1 d . . .
H47A H 1.2777 0.1082 0.0242 0.095 Uiso 1 1 calc R . .
C48 C 1.2077(4) 0.0780(3) 0.0702(3) 0.070(2) Uani 1 1 d . . .
H48A H 1.2156 0.0296 0.0676 0.084 Uiso 1 1 calc R . .
C49 C 1.1603(3) 0.1008(3) 0.0990(3) 0.0595(16) Uani 1 1 d . . .
H49A H 1.1352 0.0683 0.1169 0.071 Uiso 1 1 calc R . .
C50 C 1.1474(3) 0.1722(3) 0.1031(2) 0.0451(12) Uani 1 1 d . . .
H50A H 1.1134 0.1875 0.1232 0.054 Uiso 1 1 calc R . .
C51 C 1.0611(2) 0.4124(2) 0.21719(17) 0.0332(9) Uani 1 1 d . . .
H51A H 1.0333 0.4532 0.2100 0.040 Uiso 1 1 calc R . .
H51B H 1.1042 0.4299 0.2272 0.040 Uiso 1 1 calc R . .
C52 C 1.0368(2) 0.3729(3) 0.26388(18) 0.0356(10) Uani 1 1 d . . .
C53 C 1.0382(3) 0.4045(4) 0.3129(2) 0.0555(15) Uani 1 1 d . . .
H53A H 1.0540 0.4506 0.3167 0.067 Uiso 1 1 calc R . .
C54 C 1.0167(4) 0.3700(5) 0.3571(3) 0.073(2) Uani 1 1 d . . .
H54A H 1.0181 0.3924 0.3906 0.087 Uiso 1 1 calc R . .
C55 C 0.9935(3) 0.3039(4) 0.3520(2) 0.0663(19) Uani 1 1 d . . .
H55A H 0.9789 0.2804 0.3821 0.080 Uiso 1 1 calc R . .
C56 C 0.9913(2) 0.2709(3) 0.3033(2) 0.0487(13) Uani 1 1 d . . .
H56A H 0.9750 0.2250 0.2998 0.058 Uiso 1 1 calc R . .
C57 C 1.0132(2) 0.3053(3) 0.2595(2) 0.0384(11) Uani 1 1 d . . .
H57A H 1.0121 0.2825 0.2261 0.046 Uiso 1 1 calc R . .
N81 N 0.8202(2) -0.1697(3) -0.30830(18) 0.0490(11) Uani 1 1 d . . .
C71 C 0.8169(3) -0.1428(3) -0.3642(2) 0.0578(15) Uani 1 1 d . . .
H71A H 0.7766 -0.1589 -0.3821 0.069 Uiso 1 1 calc R . .
H71B H 0.8153 -0.0914 -0.3629 0.069 Uiso 1 1 calc R . .
C72 C 0.8695(3) -0.1634(4) -0.3971(3) 0.0636(16) Uani 1 1 d . . .
H72A H 0.8695 -0.2145 -0.4015 0.076 Uiso 1 1 calc R . .
H72B H 0.9105 -0.1498 -0.3790 0.076 Uiso 1 1 calc R . .
C73 C 0.8630(4) -0.1294(5) -0.4504(3) 0.086(2) Uani 1 1 d . . .
H73A H 0.8193 -0.1370 -0.4655 0.103 Uiso 1 1 calc R . .
H73B H 0.8690 -0.0787 -0.4457 0.103 Uiso 1 1 calc R . .
C74 C 0.9086(5) -0.1548(5) -0.4892(3) 0.093(3) Uani 1 1 d . . .
H74A H 0.9077 -0.1235 -0.5198 0.140 Uiso 1 1 calc R . .
H74B H 0.8964 -0.2017 -0.5010 0.140 Uiso 1 1 calc R . .
H74C H 0.9515 -0.1559 -0.4722 0.140 Uiso 1 1 calc R . .
C75 C 0.7588(3) -0.1463(3) -0.2816(3) 0.0566(15) Uani 1 1 d . . .
H75A H 0.7549 -0.0952 -0.2849 0.068 Uiso 1 1 calc R . .
H75B H 0.7217 -0.1672 -0.3013 0.068 Uiso 1 1 calc R . .
C76 C 0.7562(3) -0.1653(4) -0.2238(3) 0.0678(18) Uani 1 1 d . . .
H76A H 0.7887 -0.1382 -0.2029 0.081 Uiso 1 1 calc R . .
H76B H 0.7667 -0.2152 -0.2193 0.081 Uiso 1 1 calc R . .
C77 C 0.6915(3) -0.1517(4) -0.2023(3) 0.0636(17) Uani 1 1 d . . .
H77A H 0.6596 -0.1798 -0.2229 0.076 Uiso 1 1 calc R . .
H77B H 0.6924 -0.1681 -0.1651 0.076 Uiso 1 1 calc R . .
C78 C 0.6705(3) -0.0781(4) -0.2037(3) 0.076(2) Uani 1 1 d . . .
H78A H 0.6286 -0.0745 -0.1891 0.115 Uiso 1 1 calc R . .
H78B H 0.6681 -0.0615 -0.2404 0.115 Uiso 1 1 calc R . .
H78C H 0.7010 -0.0497 -0.1824 0.115 Uiso 1 1 calc R . .
C79 C 0.8256(3) -0.2480(3) -0.3066(2) 0.0483(13) Uani 1 1 d . . .
H79A H 0.8646 -0.2616 -0.3240 0.058 Uiso 1 1 calc R . .
H79B H 0.8311 -0.2625 -0.2690 0.058 Uiso 1 1 calc R . .
C80 C 0.7708(3) -0.2880(3) -0.3322(3) 0.0544(14) Uani 1 1 d . . .
H80A H 0.7673 -0.2776 -0.3706 0.065 Uiso 1 1 calc R . .
H80B H 0.7309 -0.2729 -0.3168 0.065 Uiso 1 1 calc R . .
C81 C 0.7788(3) -0.3665(3) -0.3243(2) 0.0569(15) Uani 1 1 d . . .
H81A H 0.8156 -0.3825 -0.3437 0.068 Uiso 1 1 calc R . .
H81B H 0.7882 -0.3761 -0.2862 0.068 Uiso 1 1 calc R . .
C82 C 0.7214(3) -0.4064(4) -0.3432(3) 0.0693(18) Uani 1 1 d . . .
H82A H 0.7258 -0.4548 -0.3316 0.104 Uiso 1 1 calc R . .
H82B H 0.7168 -0.4046 -0.3819 0.104 Uiso 1 1 calc R . .
H82C H 0.6837 -0.3860 -0.3283 0.104 Uiso 1 1 calc R . .
C83 C 0.8786(3) -0.1420(3) -0.2770(2) 0.0503(13) Uani 1 1 d . . .
H83A H 0.9167 -0.1590 -0.2941 0.060 Uiso 1 1 calc R . .
H83B H 0.8795 -0.1625 -0.2410 0.060 Uiso 1 1 calc R . .
C84 C 0.8842(3) -0.0632(4) -0.2712(3) 0.0629(16) Uani 1 1 d . . .
H84A H 0.8861 -0.0415 -0.3066 0.076 Uiso 1 1 calc R . .
H84B H 0.8466 -0.0447 -0.2543 0.076 Uiso 1 1 calc R . .
C85 C 0.9439(3) -0.0456(4) -0.2375(3) 0.0643(17) Uani 1 1 d . . .
H85A H 0.9812 -0.0640 -0.2550 0.077 Uiso 1 1 calc R . .
H85B H 0.9422 -0.0689 -0.2027 0.077 Uiso 1 1 calc R . .
C86 C 0.9528(4) 0.0330(5) -0.2286(3) 0.079(2) Uani 1 1 d . . .
H86A H 0.9896 0.0410 -0.2039 0.118 Uiso 1 1 calc R . .
H86B H 0.9147 0.0522 -0.2136 0.118 Uiso 1 1 calc R . .
H86C H 0.9597 0.0557 -0.2624 0.118 Uiso 1 1 calc R . .
C91 C 0.6442(3) 0.9823(3) 0.2076(2) 0.0513(13) Uani 1 1 d D . .
H91A H 0.6054 0.9983 0.2250 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.70571(16) 1.03362(16) 0.23072(13) 0.1298(11) Uani 1 1 d D . .
Cl2 Cl 0.62957(13) 0.99253(16) 0.13961(7) 0.1042(8) Uani 1 1 d D . .
Cl3 Cl 0.65588(12) 0.89644(9) 0.22438(8) 0.0867(7) Uani 1 1 d D . .
C92 C 0.8351(3) 0.8458(3) 0.1034(2) 0.0480(13) Uani 1 1 d . . .
H92A H 0.8174 0.8053 0.0825 0.058 Uiso 1 1 calc R . .
Cl4 Cl 0.86627(15) 0.81522(12) 0.16409(8) 0.1007(8) Uani 1 1 d . . .
Cl5 Cl 0.77331(9) 0.90538(9) 0.11175(10) 0.0829(6) Uani 1 1 d . . .
Cl6 Cl 0.89362(8) 0.88449(8) 0.06726(8) 0.0685(5) Uani 1 1 d . . .
C93 C 0.9090(3) 0.1359(3) 0.1315(2) 0.0479(13) Uani 1 1 d . . .
H93A H 0.8830 0.1620 0.1039 0.057 Uiso 1 1 calc R . .
Cl7 Cl 0.87008(10) 0.05821(9) 0.14484(7) 0.0745(5) Uani 1 1 d . . .
Cl8 Cl 0.91641(9) 0.18685(8) 0.18957(6) 0.0625(4) Uani 1 1 d . . .
Cl9 Cl 0.98430(8) 0.11955(8) 0.10764(6) 0.0598(4) Uani 1 1 d . . .
C94 C 0.5684(5) 0.5057(7) 0.1274(6) 0.135(5) Uani 1 1 d . . .
H94A H 0.6031 0.4976 0.1027 0.162 Uiso 1 1 calc R . .
Cl10 Cl 0.59944(18) 0.48547(19) 0.19449(16) 0.1380(12) Uani 1 1 d . . .
Cl11 Cl 0.5093(2) 0.4526(3) 0.11020(18) 0.178(2) Uani 1 1 d . . .
Cl12 Cl 0.54521(12) 0.59699(17) 0.12233(15) 0.1255(11) Uani 1 1 d . . .
C96A C 0.6936(10) 0.0839(7) -0.0262(6) 0.115(5) Uani 0.536(3) 1 d PDU A 1
H96A H 0.7352 0.0797 -0.0430 0.138 Uiso 0.536(3) 1 calc PR A 1
Cl13 Cl 0.6435(2) 0.0297(3) -0.0645(2) 0.1170(16) Uani 0.536(3) 1 d PDU A 1
Cl14 Cl 0.6759(3) 0.1704(3) -0.03207(18) 0.123(2) Uani 0.536(3) 1 d PDU A 1
Cl15 Cl 0.7094(2) 0.0559(2) 0.03531(16) 0.0865(12) Uani 0.536(3) 1 d PDU A 1
C96B C 0.4601(10) 0.2101(13) 0.0496(8) 0.091(5) Uani 0.257(6) 1 d PDU B 2
H96B H 0.4864 0.2410 0.0739 0.109 Uiso 0.257(6) 1 calc PR B 2
Cl16 Cl 0.5151(7) 0.1684(10) 0.0145(7) 0.122(5) Uani 0.257(6) 1 d PDU B 2
Cl17 Cl 0.4224(4) 0.2663(7) 0.0076(4) 0.120(4) Uani 0.257(6) 1 d PDU B 2
Cl18 Cl 0.4134(8) 0.1682(9) 0.0909(5) 0.082(3) Uani 0.257(6) 1 d PDU B 2
C96C C 0.4416(10) 0.1665(17) 0.0258(8) 0.108(6) Uani 0.208(6) 1 d PDU C 3
H96C H 0.4449 0.2178 0.0203 0.129 Uiso 0.208(6) 1 calc PR C 3
Cl19 Cl 0.5153(9) 0.1278(16) 0.0219(8) 0.148(9) Uani 0.208(6) 1 d PDU C 3
Cl20 Cl 0.4006(5) 0.1287(7) -0.0274(3) 0.093(4) Uani 0.208(6) 1 d PDU C 3
Cl21 Cl 0.4060(12) 0.1496(16) 0.0824(7) 0.109(6) Uani 0.208(6) 1 d PDU C 3
O91 O 0.0188(4) 0.4926(6) -0.0306(3) 0.073(3) Uani 0.50 1 d P D -1
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'
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
O61 S61 O63 114.9(4) . .
O61 S61 O62 112.5(3) . .
O63 S61 O62 110.8(3) . .
O61 S61 C61 106.2(2) . .
O63 S61 C61 106.0(2) . .
O62 S61 C61 105.7(2) . .
C62 C61 C66 119.3(4) . .
C62 C61 S61 120.4(4) . .
C66 C61 S61 120.3(4) . .
C61 C62 C63 120.0(5) . .
C64 C63 C62 121.5(5) . .
C63 C64 C65 118.0(5) . .
C63 C64 C67 121.3(6) . .
C65 C64 C67 120.7(6) . .
C66 C65 C64 121.0(5) . .
C65 C66 C61 120.2(5) . .
C1 N1 C13 121.8(4) . .
C1 N1 C3 112.8(4) . .
C13 N1 C3 124.8(4) . .
C1 N2 C14 120.9(4) . .
C1 N2 C4 112.6(3) . .
C14 N2 C4 122.8(3) . .
C2 N3 C3 112.3(4) . .
C2 N3 C16 121.1(4) . .
C3 N3 C16 123.0(4) . .
C2 N4 C4 112.8(4) . .
C2 N4 C23 122.0(4) . .
C4 N4 C23 124.6(4) . .
C5 N5 C7 110.6(4) . .
C5 N5 C30 119.5(4) . .
C7 N5 C30 122.1(4) . .
C5 N6 C8 112.1(4) . .
C5 N6 C37 121.9(4) . .
C8 N6 C37 123.7(4) . .
C6 N7 C14 122.3(4) . .
C6 N7 C7 113.2(3) . .
C14 N7 C7 124.1(3) . .
C6 N8 C15 122.4(4) . .
C6 N8 C8 112.2(3) . .
C15 N8 C8 124.4(3) . .
C9 N9 C15 121.9(4) . .
C9 N9 C11 113.3(3) . .
C15 N9 C11 124.6(3) . .
C9 N10 C13 122.0(4) . 3_765
C9 N10 C12 113.1(3) . .
C13 N10 C12 124.5(4) 3_765 .
C10 N11 C11 112.0(4) . .
C10 N11 C44 120.1(4) . .
C11 N11 C44 122.9(4) . .
C10 N12 C12 111.6(4) . .
C10 N12 C51 120.2(4) . .
C12 N12 C51 124.3(4) . .
O1 C1 N2 126.1(4) . .
O1 C1 N1 125.8(4) . .
N2 C1 N1 108.2(4) . .
O2 C2 N3 126.1(4) . .
O2 C2 N4 125.3(4) . .
N3 C2 N4 108.5(4) . .
N3 C3 N1 114.9(4) . .
N3 C3 C4 103.2(3) . .
N1 C3 C4 102.9(3) . .
N4 C4 N2 115.0(3) . .
N4 C4 C3 102.8(3) . .
N2 C4 C3 102.8(3) . .
O3 C5 N6 125.5(4) . .
O3 C5 N5 125.2(4) . .
N6 C5 N5 109.3(4) . .
O4 C6 N7 125.9(4) . .
O4 C6 N8 125.8(4) . .
N7 C6 N8 108.3(4) . .
N5 C7 N7 114.5(4) . .
N5 C7 C8 104.3(3) . .
N7 C7 C8 102.5(3) . .
N6 C8 N8 115.0(4) . .
N6 C8 C7 102.5(3) . .
N8 C8 C7 103.5(3) . .
O5 C9 N9 126.7(4) . .
O5 C9 N10 125.8(4) . .
N9 C9 N10 107.5(4) . .
O6 C10 N11 125.8(4) . .
O6 C10 N12 125.1(4) . .
N11 C10 N12 109.1(4) . .
N11 C11 N9 114.5(3) . .
N11 C11 C12 103.2(3) . .
N9 C11 C12 102.9(3) . .
N12 C12 N10 114.2(4) . .
N12 C12 C11 103.8(3) . .
N10 C12 C11 103.1(3) . .
N10 C13 N1 112.8(4) 3_765 .
N7 C14 N2 113.5(3) . .
N8 C15 N9 113.6(4) . .
N3 C16 C17 114.4(4) . .
C22 C17 C18 118.8(6) . .
C22 C17 C16 122.7(5) . .
C18 C17 C16 118.5(6) . .
C19 C18 C17 120.7(8) . .
C20 C19 C18 120.3(8) . .
C19 C20 C21 119.7(7) . .
C20 C21 C22 119.5(9) . .
C17 C22 C21 120.9(7) . .
N4 C23 C24 114.4(4) . .
C25 C24 C29 118.0(5) . .
C25 C24 C23 123.2(4) . .
C29 C24 C23 118.8(4) . .
C26 C25 C24 120.6(5) . .
C27 C26 C25 120.9(5) . .
C26 C27 C28 119.4(5) . .
C29 C28 C27 119.7(5) . .
C28 C29 C24 121.4(5) . .
N5 C30 C31 113.9(4) . .
C32 C31 C36 118.1(6) . .
C32 C31 C30 120.1(6) . .
C36 C31 C30 121.8(5) . .
C31 C32 C33 121.9(8) . .
C32 C33 C34 119.2(7) . .
C35 C34 C33 119.9(7) . .
C34 C35 C36 120.3(8) . .
C35 C36 C31 120.8(6) . .
N6 C37 C38 113.3(4) . .
C43 C38 C39 118.8(5) . .
C43 C38 C37 121.8(4) . .
C39 C38 C37 119.3(5) . .
C38 C39 C40 120.5(6) . .
C41 C40 C39 120.0(6) . .
C42 C41 C40 120.1(5) . .
C41 C42 C43 120.0(6) . .
C38 C43 C42 120.6(5) . .
N11 C44 C45 114.7(4) . .
C50 C45 C46 118.5(5) . .
C50 C45 C44 123.1(4) . .
C46 C45 C44 118.4(5) . .
C45 C46 C47 120.7(7) . .
C48 C47 C46 119.7(7) . .
C49 C48 C47 120.1(6) . .
C48 C49 C50 120.8(7) . .
C45 C50 C49 120.1(6) . .
N12 C51 C52 114.9(4) . .
C53 C52 C57 118.2(5) . .
C53 C52 C51 119.1(5) . .
C57 C52 C51 122.7(4) . .
C52 C53 C54 121.1(6) . .
C55 C54 C53 119.9(6) . .
C54 C55 C56 120.3(6) . .
C55 C56 C57 119.6(6) . .
C56 C57 C52 120.9(5) . .
C71 N81 C79 111.7(5) . .
C71 N81 C83 111.1(5) . .
C79 N81 C83 106.0(4) . .
C71 N81 C75 108.2(4) . .
C79 N81 C75 109.8(5) . .
C83 N81 C75 109.9(4) . .
C72 C71 N81 116.1(5) . .
C71 C72 C73 110.8(6) . .
C74 C73 C72 114.7(7) . .
C76 C75 N81 115.2(5) . .
C75 C76 C77 112.7(5) . .
C78 C77 C76 115.5(7) . .
C80 C79 N81 116.2(4) . .
C79 C80 C81 111.8(5) . .
C82 C81 C80 112.6(5) . .
N81 C83 C84 117.0(4) . .
C85 C84 C83 109.4(5) . .
C84 C85 C86 113.1(6) . .
Cl1 C91 Cl3 112.1(4) . .
Cl1 C91 Cl2 111.2(3) . .
Cl3 C91 Cl2 111.6(3) . .
Cl4 C92 Cl6 111.3(3) . .
Cl4 C92 Cl5 111.1(3) . .
Cl6 C92 Cl5 109.6(3) . .
Cl7 C93 Cl9 110.9(3) . .
Cl7 C93 Cl8 109.6(3) . .
Cl9 C93 Cl8 110.2(3) . .
Cl11 C94 Cl10 109.7(9) . .
Cl11 C94 Cl12 112.4(7) . .
Cl10 C94 Cl12 110.5(6) . .
Cl15 C96A Cl14 115.3(8) . .
Cl15 C96A Cl13 114.1(9) . .
Cl14 C96A Cl13 114.4(9) . .
Cl18 C96B Cl17 115.3(13) . .
Cl18 C96B Cl16 122.6(15) . .
Cl17 C96B Cl16 106.6(12) . .
Cl21 C96C Cl20 110.7(15) . .
Cl21 C96C Cl19 114.3(18) . .
Cl20 C96C Cl19 100.8(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S61 O61 1.433(5) .
S61 O63 1.437(4) .
S61 O62 1.452(4) .
S61 C61 1.784(5) .
C61 C62 1.373(7) .
C61 C66 1.400(7) .
C62 C63 1.396(8) .
C63 C64 1.382(9) .
C64 C65 1.395(9) .
C64 C67 1.517(8) .
C65 C66 1.384(8) .
O1 C1 1.223(5) .
O2 C2 1.223(6) .
O3 C5 1.232(6) .
O4 C6 1.228(5) .
O5 C9 1.214(5) .
O6 C10 1.219(5) .
N1 C1 1.372(6) .
N1 C13 1.447(6) .
N1 C3 1.455(6) .
N2 C1 1.372(6) .
N2 C14 1.456(6) .
N2 C4 1.457(6) .
N3 C2 1.361(6) .
N3 C3 1.445(6) .
N3 C16 1.463(6) .
N4 C2 1.375(6) .
N4 C4 1.437(6) .
N4 C23 1.454(6) .
N5 C5 1.372(6) .
N5 C7 1.439(6) .
N5 C30 1.454(6) .
N6 C5 1.363(6) .
N6 C8 1.443(6) .
N6 C37 1.447(6) .
N7 C6 1.365(6) .
N7 C14 1.445(5) .
N7 C7 1.458(5) .
N8 C6 1.373(6) .
N8 C15 1.439(6) .
N8 C8 1.460(5) .
N9 C9 1.372(6) .
N9 C15 1.450(5) .
N9 C11 1.457(5) .
N10 C9 1.380(6) .
N10 C13 1.444(6) 3_765
N10 C12 1.452(6) .
N11 C10 1.372(6) .
N11 C11 1.449(5) .
N11 C44 1.451(6) .
N12 C10 1.377(6) .
N12 C12 1.448(6) .
N12 C51 1.453(6) .
C3 C4 1.571(6) .
C7 C8 1.563(6) .
C11 C12 1.564(6) .
C13 N10 1.444(6) 3_765
C16 C17 1.512(7) .
C17 C22 1.365(9) .
C17 C18 1.394(9) .
C18 C19 1.381(11) .
C19 C20 1.376(14) .
C20 C21 1.383(14) .
C21 C22 1.405(10) .
C23 C24 1.514(6) .
C24 C25 1.388(7) .
C24 C29 1.389(7) .
C25 C26 1.378(7) .
C26 C27 1.373(8) .
C27 C28 1.383(8) .
C28 C29 1.380(8) .
C30 C31 1.526(8) .
C31 C32 1.373(8) .
C31 C36 1.391(9) .
C32 C33 1.386(11) .
C33 C34 1.392(14) .
C34 C35 1.365(12) .
C35 C36 1.390(9) .
C37 C38 1.526(7) .
C38 C43 1.377(8) .
C38 C39 1.390(7) .
C39 C40 1.400(9) .
C40 C41 1.378(10) .
C41 C42 1.370(9) .
C42 C43 1.408(8) .
C44 C45 1.509(7) .
C45 C50 1.366(8) .
C45 C46 1.385(8) .
C46 C47 1.397(10) .
C47 C48 1.367(12) .
C48 C49 1.344(11) .
C49 C50 1.406(8) .
C51 C52 1.517(6) .
C52 C53 1.379(7) .
C52 C57 1.395(7) .
C53 C54 1.399(9) .
C54 C55 1.366(11) .
C55 C56 1.384(9) .
C56 C57 1.392(7) .
N81 C71 1.503(7) .
N81 C79 1.513(8) .
N81 C83 1.523(7) .
N81 C75 1.562(7) .
C71 C72 1.479(10) .
C72 C73 1.496(9) .
C73 C74 1.496(12) .
C75 C76 1.509(9) .
C76 C77 1.521(10) .
C77 C78 1.483(10) .
C79 C80 1.506(9) .
C80 C81 1.531(9) .
C81 C82 1.491(10) .
C83 C84 1.528(9) .
C84 C85 1.517(9) .
C85 C86 1.539(11) .
C91 Cl1 1.708(6) .
C91 Cl3 1.721(6) .
C91 Cl2 1.739(6) .
C92 Cl4 1.737(6) .
C92 Cl6 1.744(6) .
C92 Cl5 1.759(6) .
C93 Cl7 1.748(5) .
C93 Cl9 1.760(6) .
C93 Cl8 1.764(6) .
C94 Cl11 1.653(11) .
C94 Cl10 1.826(17) .
C94 Cl12 1.827(14) .
C96A Cl15 1.662(13) .
C96A Cl14 1.710(13) .
C96A Cl13 1.739(15) .
C96B Cl18 1.680(16) .
C96B Cl17 1.683(17) .
C96B Cl16 1.702(17) .
C96C Cl21 1.685(17) .
C96C Cl20 1.718(18) .
C96C Cl19 1.732(18) .
