#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/47/7114798.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_7114798
loop_
_publ_author_name
'Shivanyuk, Alexander'
_publ_section_title
;
 Folding and dimerization of resorcarene tetrasulfonates
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1472
_journal_paper_doi               10.1039/b104076f
_journal_year                    2001
_chemical_formula_sum            'C138.8 H142.5 O37.35 S8'
_chemical_formula_weight         2664.71
_chemical_name_common            resorcarene
_chemical_name_systematic
;
4,6,16,18-Tetrahydroxy-10,12,22,24-tetrakis-
(mesitylsulfonyloxy)-2,8,14,20-(tetramethyl-calix[4]arene 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 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                 92.6540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1461(3)
_cell_length_b                   14.87180(10)
_cell_length_c                   23.3306(4)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.96
_cell_volume                     6289.36(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device_type  'Kappa CCD'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26615
_diffrn_reflns_theta_full        29.58
_diffrn_reflns_theta_max         29.58
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             2804
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.50(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1750
_refine_ls_number_reflns         26601
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0977P)²+5.2621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1896
_reflns_number_gt                20725
_reflns_number_total             26601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104076f.txt
_cod_data_source_block           503
_cod_original_sg_symbol_H-M      Pn
_cod_original_formula_sum        'C138.80 H142.50 O37.35 S8'
_cod_database_code               7114798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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
S101 S 1.14810(9) 0.33899(11) -0.18845(6) 0.0537(4) Uani 1 1 d .
S102 S 1.33300(7) 0.09635(8) -0.01030(6) 0.0382(3) Uani 1 1 d .
S103 S 0.81074(9) 0.34552(12) 0.25834(6) 0.0568(4) Uani 1 1 d .
S104 S 0.63258(7) 0.11482(9) 0.07887(6) 0.0433(3) Uani 1 1 d .
O101 O 0.80986(19) 0.04274(19) 0.00440(14) 0.0342(7) Uani 1 1 d .
H101 H 0.7763 0.0691 0.0215 0.051 Uiso 1 1 calc R
O102 O 1.01895(18) 0.08805(19) -0.09396(13) 0.0316(7) Uani 1 1 d .
H102 H 1.0155 0.0317 -0.0941 0.047 Uiso 1 1 calc R
O103 O 1.13623(19) 0.2469(2) -0.15718(13) 0.0398(8) Uani 1 1 d .
O104 O 1.30411(17) 0.1982(2) -0.01382(13) 0.0328(7) Uani 1 1 d .
O105 O 1.15115(18) 0.02947(19) 0.06173(14) 0.0330(7) Uani 1 1 d .
H105 H 1.1864 0.0553 0.0464 0.050 Uiso 1 1 calc R
O106 O 0.94230(18) 0.07910(19) 0.15992(13) 0.0314(7) Uani 1 1 d .
H106 H 0.9405 0.0231 0.1557 0.047 Uiso 1 1 calc R
O107 O 0.82923(19) 0.2541(2) 0.22833(13) 0.0409(8) Uani 1 1 d .
O108 O 0.66333(17) 0.2164(2) 0.08382(13) 0.0344(7) Uani 1 1 d .
O109 O 1.1039(3) 0.4069(3) -0.16783(19) 0.0671(13) Uani 1 1 d .
O110 O 1.1336(3) 0.3108(4) -0.24008(17) 0.0762(14) Uani 1 1 d .
O111 O 1.4034(2) 0.1048(3) 0.01456(17) 0.0524(9) Uani 1 1 d .
O112 O 1.2780(2) 0.0453(2) 0.01417(16) 0.0441(8) Uani 1 1 d .
O113 O 0.8233(3) 0.3195(4) 0.30955(17) 0.0836(16) Uani 1 1 d .
O114 O 0.8536(3) 0.4159(3) 0.2383(2) 0.0732(14) Uani 1 1 d .
O115 O 0.6865(2) 0.0631(2) 0.05432(17) 0.0491(9) Uani 1 1 d .
O116 O 0.5622(2) 0.1251(3) 0.05486(18) 0.0595(11) Uani 1 1 d .
C10A C 0.7593(3) 0.3328(3) -0.00356(19) 0.0346(10) Uani 1 1 d .
H10A H 0.7118 0.3479 0.0123 0.052 Uiso 1 1 calc R
H10B H 0.7558 0.3394 -0.0454 0.052 Uiso 1 1 calc R
H10C H 0.7975 0.3733 0.0126 0.052 Uiso 1 1 calc R
C10B C 1.0000(3) 0.3770(3) -0.0788(2) 0.0411(11) Uani 1 1 d .
H10D H 0.9516 0.3950 -0.0955 0.062 Uiso 1 1 calc R
H10E H 1.0386 0.4120 -0.0964 0.062 Uiso 1 1 calc R
H10F H 1.0017 0.3881 -0.0373 0.062 Uiso 1 1 calc R
C10C C 1.2124(3) 0.3143(3) 0.0762(2) 0.0389(11) Uani 1 1 d .
H10G H 1.2565 0.3309 0.0559 0.058 Uiso 1 1 calc R
H10H H 1.2238 0.3158 0.1177 0.058 Uiso 1 1 calc R
H10I H 1.1726 0.3569 0.0664 0.058 Uiso 1 1 calc R
C10D C 0.9820(3) 0.3653(3) 0.1641(2) 0.0438(12) Uani 1 1 d .
H10J H 1.0334 0.3719 0.1785 0.066 Uiso 1 1 calc R
H10K H 0.9497 0.3993 0.1888 0.066 Uiso 1 1 calc R
H10L H 0.9768 0.3885 0.1248 0.066 Uiso 1 1 calc R
C101 C 0.7794(3) 0.2361(3) 0.01176(18) 0.0291(9) Uani 1 1 d .
H10M H 0.7353 0.1973 0.0029 0.035 Uiso 1 1 calc R
C102 C 0.8433(2) 0.1965(3) -0.01621(16) 0.0240(8) Uani 1 1 d .
C103 C 0.8549(2) 0.1046(3) -0.01841(17) 0.0245(8) Uani 1 1 d .
C104 C 0.9124(3) 0.0679(3) -0.04351(18) 0.0301(9) Uani 1 1 d .
H104 H 0.9185 0.0045 -0.0447 0.036 Uiso 1 1 calc R
C105 C 0.9620(2) 0.1233(3) -0.06731(16) 0.0242(8) Uani 1 1 d .
C106 C 0.9554(3) 0.2166(3) -0.06545(17) 0.0275(9) Uani 1 1 d .
C107 C 0.8958(2) 0.2509(3) -0.04012(16) 0.0247(8) Uani 1 1 d .
H107 H 0.8899 0.3143 -0.0387 0.030 Uiso 1 1 calc R
C108 C 1.0123(2) 0.2768(3) -0.08995(19) 0.0302(9) Uani 1 1 d .
H108 H 1.0079 0.2686 -0.1325 0.036 Uiso 1 1 calc R
C109 C 1.0885(2) 0.2523(3) -0.07197(17) 0.0261(9) Uani 1 1 d .
C110 C 1.1481(3) 0.2442(3) -0.10299(16) 0.0293(9) Uani 1 1 d .
C111 C 1.2193(3) 0.2242(3) -0.08474(19) 0.0343(10) Uani 1 1 d .
H111 H 1.2576 0.2188 -0.1109 0.041 Uiso 1 1 calc R
C112 C 1.2310(2) 0.2135(3) -0.03247(18) 0.0295(9) Uani 1 1 d .
C113 C 1.1745(2) 0.2222(3) 0.00125(17) 0.0249(8) Uani 1 1 d .
C114 C 1.1054(2) 0.2414(3) -0.02025(18) 0.0256(8) Uani 1 1 d .
H114 H 1.0674 0.2469 0.0062 0.031 Uiso 1 1 calc R
C115 C 1.1884(2) 0.2207(3) 0.05871(16) 0.0259(9) Uani 1 1 d .
H115 H 1.2309 0.1791 0.0670 0.031 Uiso 1 1 calc R
C116 C 1.1228(2) 0.1830(3) 0.08610(17) 0.0243(8) Uani 1 1 d .
C117 C 1.1080(2) 0.0915(3) 0.08576(17) 0.0254(8) Uani 1 1 d .
C118 C 1.0475(2) 0.0564(3) 0.10951(18) 0.0271(9) Uani 1 1 d .
H118 H 1.0383 -0.0065 0.1080 0.032 Uiso 1 1 calc R
C119 C 1.0011(2) 0.1112(3) 0.13504(17) 0.0271(9) Uani 1 1 d .
C120 C 1.0128(2) 0.2049(3) 0.13626(16) 0.0236(8) Uani 1 1 d .
C121 C 1.0738(2) 0.2375(3) 0.11135(17) 0.0257(8) Uani 1 1 d .
H121 H 1.0824 0.3005 0.1117 0.031 Uiso 1 1 calc R
C122 C 0.9604(2) 0.2653(3) 0.16464(18) 0.0291(9) Uani 1 1 d .
H122 H 0.9628 0.2473 0.2060 0.035 Uiso 1 1 calc R
C123 C 0.8793(2) 0.2540(3) 0.14435(17) 0.0270(9) Uani 1 1 d .
C124 C 0.8196(3) 0.2502(3) 0.17479(17) 0.0315(10) Uani 1 1 d .
C125 C 0.7482(3) 0.2349(3) 0.15449(19) 0.0330(10) Uani 1 1 d .
H125 H 0.7091 0.2301 0.1800 0.040 Uiso 1 1 calc R
C126 C 0.7366(2) 0.2278(3) 0.10279(19) 0.0298(9) Uani 1 1 d .
C127 C 0.7943(2) 0.2346(3) 0.06937(17) 0.0269(9) Uani 1 1 d .
C128 C 0.8655(3) 0.2460(3) 0.09150(18) 0.0273(9) Uani 1 1 d .
H128 H 0.9049 0.2480 0.0661 0.033 Uiso 1 1 calc R
C129 C 1.2427(3) 0.3644(4) -0.1780(2) 0.0428(12) Uani 1 1 d .
C130 C 1.2949(3) 0.3068(4) -0.1994(2) 0.0452(12) Uani 1 1 d .
C131 C 1.3688(3) 0.3273(4) -0.1905(2) 0.0484(13) Uani 1 1 d .
H131 H 1.4041 0.2868 -0.2048 0.058 Uiso 1 1 calc R
C132 C 1.3931(4) 0.4007(4) -0.1631(2) 0.0533(15) Uani 1 1 d .
C133 C 1.3410(4) 0.4557(4) -0.1426(2) 0.0565(16) Uani 1 1 d .
H133 H 1.3570 0.5086 -0.1229 0.068 Uiso 1 1 calc R
C134 C 1.2648(4) 0.4393(4) -0.1487(2) 0.0523(14) Uani 1 1 d .
C135 C 1.2743(4) 0.2244(4) -0.2309(2) 0.0556(15) Uani 1 1 d .
H13A H 1.2414 0.1881 -0.2080 0.083 Uiso 1 1 calc R
H13B H 1.3188 0.1897 -0.2382 0.083 Uiso 1 1 calc R
H13C H 1.2489 0.2402 -0.2675 0.083 Uiso 1 1 calc R
C136 C 1.2152(5) 0.5064(5) -0.1241(3) 0.079(2) Uani 1 1 d .
H13D H 1.1834 0.5326 -0.1548 0.118 Uiso 1 1 calc R
H13E H 1.2446 0.5539 -0.1051 0.118 Uiso 1 1 calc R
H13F H 1.1846 0.4770 -0.0960 0.118 Uiso 1 1 calc R
C137 C 1.4756(4) 0.4208(6) -0.1556(4) 0.082(2) Uani 1 1 d .
H13G H 1.4998 0.4055 -0.1910 0.122 Uiso 1 1 calc R
H13H H 1.4971 0.3849 -0.1238 0.122 Uiso 1 1 calc R
H13I H 1.4827 0.4849 -0.1472 0.122 Uiso 1 1 calc R
C138 C 1.3390(3) 0.0608(3) -0.0736(2) 0.0379(11) Uani 1 1 d .
C139 C 1.2921(3) -0.0037(4) -0.0948(3) 0.0570(15) Uani 1 1 d .
C140 C 1.3016(4) -0.0292(5) -0.1452(3) 0.0665(18) Uani 1 1 d .
H140 H 1.2724 -0.0763 -0.1618 0.080 Uiso 1 1 calc R
C141 C 1.3530(3) 0.0104(4) -0.1748(3) 0.0533(14) Uani 1 1 d .
C142 C 1.3981(3) 0.0757(4) -0.1534(2) 0.0493(13) Uani 1 1 d .
H142 H 1.4342 0.1011 -0.1768 0.059 Uiso 1 1 calc R
C143 C 1.3928(3) 0.1030(4) -0.1032(2) 0.0436(12) Uani 1 1 d .
C144 C 1.2282(5) -0.0496(6) -0.0666(4) 0.098(3) Uani 1 1 d .
H14A H 1.2317 -0.1148 -0.0720 0.147 Uiso 1 1 calc R
H14B H 1.1815 -0.0278 -0.0841 0.147 Uiso 1 1 calc R
H14C H 1.2304 -0.0358 -0.0255 0.147 Uiso 1 1 calc R
C145 C 1.3603(4) -0.0173(6) -0.2297(3) 0.078(2) Uani 1 1 d .
H14D H 1.3815 -0.0779 -0.2297 0.117 Uiso 1 1 calc R
H14E H 1.3929 0.0242 -0.2492 0.117 Uiso 1 1 calc R
H14F H 1.3117 -0.0181 -0.2500 0.117 Uiso 1 1 calc R
C146 C 1.4437(4) 0.1766(4) -0.0831(3) 0.0594(17) Uani 1 1 d .
H14G H 1.4713 0.1984 -0.1155 0.089 Uiso 1 1 calc R
H14H H 1.4782 0.1536 -0.0531 0.089 Uiso 1 1 calc R
H14I H 1.4150 0.2261 -0.0677 0.089 Uiso 1 1 calc R
C147 C 0.6263(3) 0.0782(3) 0.1420(2) 0.0413(11) Uani 1 1 d .
C148 C 0.6761(3) 0.0149(4) 0.1634(3) 0.0482(13) Uani 1 1 d .
C149 C 0.6645(3) -0.0143(4) 0.2125(3) 0.0529(14) Uani 1 1 d .
H149 H 0.6964 -0.0584 0.2297 0.063 Uiso 1 1 calc R
C150 C 0.6071(3) 0.0166(4) 0.2408(3) 0.0538(14) Uani 1 1 d .
C151 C 0.5603(3) 0.0790(4) 0.2180(3) 0.0546(15) Uani 1 1 d .
H151 H 0.5204 0.0986 0.2398 0.066 Uiso 1 1 calc R
C152 C 0.5675(3) 0.1118(4) 0.1697(3) 0.0458(12) Uani 1 1 d .
C153 C 0.7435(4) -0.0225(5) 0.1387(3) 0.0673(17) Uani 1 1 d .
H15A H 0.7705 -0.0590 0.1678 0.101 Uiso 1 1 calc R
H15B H 0.7750 0.0268 0.1266 0.101 Uiso 1 1 calc R
H15C H 0.7295 -0.0602 0.1055 0.101 Uiso 1 1 calc R
C154 C 0.5979(4) -0.0178(5) 0.2945(3) 0.0682(18) Uani 1 1 d .
H15D H 0.5765 -0.0782 0.2912 0.102 Uiso 1 1 calc R
H15E H 0.5648 0.0214 0.3153 0.102 Uiso 1 1 calc R
H15F H 0.6459 -0.0212 0.3155 0.102 Uiso 1 1 calc R
C155 C 0.5128(4) 0.1823(5) 0.1491(3) 0.072(2) Uani 1 1 d .
H15G H 0.4832 0.2013 0.1810 0.107 Uiso 1 1 calc R
H15H H 0.4803 0.1573 0.1184 0.107 Uiso 1 1 calc R
H15I H 0.5393 0.2343 0.1345 0.107 Uiso 1 1 calc R
C156 C 0.7161(3) 0.3648(4) 0.2453(2) 0.0445(12) Uani 1 1 d .
C157 C 0.6637(3) 0.3088(4) 0.2676(2) 0.0459(12) Uani 1 1 d .
C158 C 0.5904(3) 0.3241(4) 0.2580(2) 0.0514(14) Uani 1 1 d .
H158 H 0.5562 0.2834 0.2736 0.062 Uiso 1 1 calc R
C159 C 0.5642(4) 0.3955(4) 0.2271(3) 0.0581(16) Uani 1 1 d .
C160 C 0.6163(4) 0.4485(4) 0.2055(3) 0.0653(18) Uani 1 1 d .
H160 H 0.6000 0.4985 0.1830 0.078 Uiso 1 1 calc R
C161 C 0.6925(4) 0.4357(4) 0.2135(3) 0.0557(15) Uani 1 1 d .
C162 C 0.4844(4) 0.4127(6) 0.2177(3) 0.080(2) Uani 1 1 d .
H16A H 0.4570 0.3571 0.2241 0.121 Uiso 1 1 calc R
H16B H 0.4743 0.4334 0.1783 0.121 Uiso 1 1 calc R
H16C H 0.4690 0.4589 0.2446 0.121 Uiso 1 1 calc R
C163 C 0.6838(4) 0.2308(5) 0.3028(3) 0.074(2) Uani 1 1 d .
H16D H 0.7201 0.1944 0.2833 0.111 Uiso 1 1 calc R
H16E H 0.6397 0.1945 0.3088 0.111 Uiso 1 1 calc R
H16F H 0.7051 0.2510 0.3400 0.111 Uiso 1 1 calc R
C164 C 0.7424(5) 0.4991(6) 0.1853(4) 0.102(3) Uani 1 1 d .
H16G H 0.7688 0.5356 0.2146 0.153 Uiso 1 1 calc R
H16H H 0.7134 0.5384 0.1592 0.153 Uiso 1 1 calc R
H16I H 0.7780 0.4651 0.1636 0.153 Uiso 1 1 calc R
S201 S 0.13082(8) 0.40296(9) 0.41081(6) 0.0476(3) Uani 1 1 d .
S202 S 0.36535(7) 0.16678(9) 0.29377(5) 0.0407(3) Uani 1 1 d .
S203 S 0.81019(7) 0.42825(8) 0.64022(5) 0.0397(3) Uani 1 1 d .
S204 S 0.58760(8) 0.18173(9) 0.76876(6) 0.0452(3) Uani 1 1 d .
O201 O 0.4516(2) 0.10686(19) 0.65364(14) 0.0355(7) Uani 1 1 d .
H201 H 0.4786 0.1334 0.6784 0.053 Uiso 1 1 calc R
O202 O 0.29447(19) 0.1449(2) 0.50664(13) 0.0349(7) Uani 1 1 d .
H202 H 0.3036 0.0896 0.5051 0.052 Uiso 1 1 calc R
O203 O 0.17850(18) 0.3180(2) 0.43208(14) 0.0350(7) Uani 1 1 d .
O204 O 0.36527(18) 0.2704(2) 0.31099(12) 0.0331(7) Uani 1 1 d .
O205 O 0.5039(2) 0.10135(19) 0.41101(13) 0.0338(7) Uani 1 1 d .
H205 H 0.4649 0.1223 0.3954 0.051 Uiso 1 1 calc R
O206 O 0.6623(2) 0.15997(19) 0.55603(13) 0.0350(7) Uani 1 1 d .
H206 H 0.6645 0.1037 0.5534 0.053 Uiso 1 1 calc R
O207 O 0.76826(18) 0.3351(2) 0.62875(13) 0.0337(7) Uani 1 1 d .
O208 O 0.5828(2) 0.2838(2) 0.74899(13) 0.0396(8) Uani 1 1 d .
O209 O 0.1576(3) 0.4821(3) 0.4369(2) 0.0713(13) Uani 1 1 d .
O210 O 0.1315(2) 0.4041(3) 0.35651(17) 0.0582(11) Uani 1 1 d .
O212 O 0.4073(2) 0.1176(2) 0.33104(17) 0.0504(10) Uani 1 1 d .
O211 O 0.3933(2) 0.1703(3) 0.24412(17) 0.0620(12) Uani 1 1 d .
O213 O 0.8819(2) 0.4122(3) 0.62381(15) 0.0554(10) Uani 1 1 d .
O214 O 0.7681(2) 0.4992(2) 0.61717(14) 0.0505(9) Uani 1 1 d .
O215 O 0.5512(2) 0.1268(2) 0.73079(16) 0.0520(10) Uani 1 1 d .
O216 O 0.5574(3) 0.1862(3) 0.81718(17) 0.0689(13) Uani 1 1 d .
C20A C 0.4370(3) 0.3945(3) 0.6877(2) 0.0383(11) Uani 1 1 d .
H20A H 0.4463 0.4361 0.6563 0.057 Uiso 1 1 calc R
H20B H 0.4640 0.4148 0.7227 0.057 Uiso 1 1 calc R
H20C H 0.3841 0.3931 0.6942 0.057 Uiso 1 1 calc R
C20B C 0.2874(3) 0.4321(3) 0.5284(2) 0.0439(12) Uani 1 1 d .
H20D H 0.3375 0.4549 0.5240 0.066 Uiso 1 1 calc R
H20E H 0.2727 0.4431 0.5677 0.066 Uiso 1 1 calc R
H20F H 0.2532 0.4631 0.5013 0.066 Uiso 1 1 calc R
C20C C 0.5067(3) 0.3888(3) 0.37082(19) 0.0350(10) Uani 1 1 d .
H20G H 0.4963 0.4307 0.4018 0.052 Uiso 1 1 calc R
H20H H 0.4787 0.4067 0.3357 0.052 Uiso 1 1 calc R
H20I H 0.5596 0.3900 0.3640 0.052 Uiso 1 1 calc R
C20D C 0.6481(3) 0.4457(3) 0.5291(2) 0.0462(13) Uani 1 1 d .
H20J H 0.5965 0.4627 0.5332 0.069 Uiso 1 1 calc R
H20K H 0.6615 0.4561 0.4894 0.069 Uiso 1 1 calc R
H20L H 0.6799 0.4820 0.5551 0.069 Uiso 1 1 calc R
C201 C 0.4629(2) 0.3008(3) 0.67204(18) 0.0283(9) Uani 1 1 d .
H20M H 0.4589 0.2635 0.7074 0.034 Uiso 1 1 calc R
C202 C 0.4161(2) 0.2589(3) 0.62909(18) 0.0261(8) Uani 1 1 d .
C203 C 0.4157(3) 0.1670(3) 0.62102(18) 0.0277(9) Uani 1 1 d .
C204 C 0.3766(3) 0.1283(3) 0.58037(19) 0.0290(9) Uani 1 1 d .
H204 H 0.3778 0.0651 0.5749 0.035 Uiso 1 1 calc R
C205 C 0.3349(2) 0.1810(3) 0.54699(18) 0.0269(9) Uani 1 1 d .
C206 C 0.3333(2) 0.2743(3) 0.55293(18) 0.0267(9) Uani 1 1 d .
C207 C 0.3744(2) 0.3099(3) 0.59384(18) 0.0277(9) Uani 1 1 d .
H207 H 0.3747 0.3734 0.5987 0.033 Uiso 1 1 calc R
C208 C 0.2855(3) 0.3325(3) 0.51633(18) 0.0293(9) Uani 1 1 d .
H208 H 0.2335 0.3112 0.5188 0.035 Uiso 1 1 calc R
C209 C 0.3069(2) 0.3184(3) 0.46095(18) 0.0272(9) Uani 1 1 d .
C210 C 0.2541(2) 0.3136(3) 0.42071(19) 0.0296(9) Uani 1 1 d .
C211 C 0.2734(3) 0.2972(3) 0.37143(19) 0.0316(9) Uani 1 1 d .
H211 H 0.2377 0.2917 0.3405 0.038 Uiso 1 1 calc R
C212 C 0.3463(3) 0.2871(3) 0.36235(18) 0.0306(9) Uani 1 1 d .
C213 C 0.4031(3) 0.2938(3) 0.39961(18) 0.0283(9) Uani 1 1 d .
C214 C 0.3798(3) 0.3089(3) 0.44915(18) 0.0288(9) Uani 1 1 d .
H214 H 0.4153 0.3140 0.4802 0.035 Uiso 1 1 calc R
C215 C 0.4840(2) 0.2927(3) 0.38801(17) 0.0269(9) Uani 1 1 d .
H215 H 0.4897 0.2536 0.3536 0.032 Uiso 1 1 calc R
C216 C 0.5322(2) 0.2576(3) 0.43263(17) 0.0245(8) Uani 1 1 d .
C217 C 0.5380(3) 0.1647(3) 0.44185(17) 0.0266(9) Uani 1 1 d .
C218 C 0.5794(3) 0.1312(3) 0.48345(17) 0.0290(9) Uani 1 1 d .
H218 H 0.5820 0.0684 0.4905 0.035 Uiso 1 1 calc R
C219 C 0.6182(2) 0.1910(3) 0.51589(17) 0.0268(9) Uani 1 1 d .
C220 C 0.6150(2) 0.2834(3) 0.50787(18) 0.0269(9) Uani 1 1 d .
C221 C 0.5716(2) 0.3144(3) 0.46639(18) 0.0268(9) Uani 1 1 d .
H221 H 0.5679 0.3774 0.4601 0.032 Uiso 1 1 calc R
C222 C 0.6582(3) 0.3472(3) 0.54367(18) 0.0292(9) Uani 1 1 d .
H222 H 0.7116 0.3320 0.5410 0.035 Uiso 1 1 calc R
C223 C 0.6389(3) 0.3319(3) 0.59819(18) 0.0284(9) Uani 1 1 d .
C224 C 0.6933(3) 0.3276(3) 0.63835(19) 0.0297(9) Uani 1 1 d .
C225 C 0.6752(3) 0.3097(3) 0.68820(19) 0.0327(10) Uani 1 1 d .
H225 H 0.7113 0.3034 0.7187 0.039 Uiso 1 1 calc R
C226 C 0.6003(3) 0.2994(3) 0.69764(17) 0.0300(9) Uani 1 1 d .
C227 C 0.5449(3) 0.3050(3) 0.66065(18) 0.0276(9) Uani 1 1 d .
C228 C 0.5662(2) 0.3212(3) 0.61098(17) 0.0254(8) Uani 1 1 d .
H228 H 0.5298 0.3263 0.5806 0.030 Uiso 1 1 calc R
C229 C 0.0452(3) 0.3697(4) 0.4314(2) 0.0497(13) Uani 1 1 d .
C230 C 0.0263(4) 0.3887(5) 0.4822(3) 0.0708(19) Uani 1 1 d .
C231 C -0.0418(4) 0.3675(7) 0.4963(3) 0.098(3) Uani 1 1 d .
H231 H -0.0551 0.3848 0.5336 0.118 Uiso 1 1 calc R
C232 C -0.0931(4) 0.3251(7) 0.4644(4) 0.094(3) Uani 1 1 d .
C233 C -0.0740(4) 0.3025(5) 0.4172(4) 0.083(2) Uani 1 1 d .
H233 H -0.1073 0.2688 0.3931 0.099 Uiso 1 1 calc R
C234 C -0.0055(3) 0.3241(4) 0.3973(3) 0.0573(15) Uani 1 1 d .
C235 C 0.0801(5) 0.4281(8) 0.5221(3) 0.111(3) Uani 1 1 d .
H23A H 0.1291 0.4036 0.5152 0.166 Uiso 1 1 calc R
H23B H 0.0672 0.4140 0.5615 0.166 Uiso 1 1 calc R
H23C H 0.0807 0.4935 0.5169 0.166 Uiso 1 1 calc R
C236 C -0.1700(5) 0.3045(11) 0.4826(5) 0.162(6) Uani 1 1 d .
H23D H -0.2053 0.3451 0.4628 0.243 Uiso 0.50 1 calc PR
H23E H -0.1722 0.3129 0.5242 0.243 Uiso 0.50 1 calc PR
H23F H -0.1825 0.2421 0.4727 0.243 Uiso 0.50 1 calc PR
C237 C 0.0095(4) 0.2985(6) 0.3426(4) 0.087(2) Uani 1 1 d .
H23G H 0.0311 0.3492 0.3224 0.131 Uiso 1 1 calc R
H23H H -0.0363 0.2797 0.3221 0.131 Uiso 1 1 calc R
H23I H 0.0444 0.2482 0.3441 0.131 Uiso 1 1 calc R
C238 C 0.2722(3) 0.1355(3) 0.2922(2) 0.0359(10) Uani 1 1 d .
C239 C 0.2425(3) 0.0875(3) 0.3324(2) 0.0442(12) Uani 1 1 d .
C240 C 0.1676(4) 0.0684(4) 0.3286(2) 0.0516(14) Uani 1 1 d .
H240 H 0.1482 0.0312 0.3574 0.062 Uiso 1 1 calc R
C241 C 0.1215(3) 0.0985(4) 0.2876(3) 0.0509(14) Uani 1 1 d .
C242 C 0.1524(3) 0.1449(4) 0.2500(3) 0.0525(14) Uani 1 1 d .
H242 H 0.1219 0.1677 0.2192 0.063 Uiso 1 1 calc R
C243 C 0.2276(3) 0.1656(3) 0.2501(2) 0.0448(12) Uani 1 1 d .
C244 C 0.2846(4) 0.0557(4) 0.3797(2) 0.0622(17) Uani 1 1 d .
H24A H 0.3189 0.0096 0.3671 0.093 Uiso 1 1 calc R
H24B H 0.2519 0.0295 0.4075 0.093 Uiso 1 1 calc R
H24C H 0.3124 0.1055 0.3976 0.093 Uiso 1 1 calc R
C245 C 0.0399(4) 0.0769(5) 0.2853(3) 0.0672(18) Uani 1 1 d .
H24D H 0.0327 0.0132 0.2759 0.101 Uiso 1 1 calc R
H24E H 0.0144 0.1140 0.2559 0.101 Uiso 1 1 calc R
H24F H 0.0197 0.0894 0.3228 0.101 Uiso 1 1 calc R
C246 C 0.2547(5) 0.2181(5) 0.2056(3) 0.077(2) Uani 1 1 d .
H24G H 0.2783 0.2723 0.2218 0.115 Uiso 1 1 calc R
H24H H 0.2138 0.2354 0.1790 0.115 Uiso 1 1 calc R
H24I H 0.2909 0.1832 0.1850 0.115 Uiso 1 1 calc R
C247 C 0.8104(3) 0.4372(3) 0.70693(19) 0.0347(10) Uani 1 1 d .
C248 C 0.8637(3) 0.3897(3) 0.7370(2) 0.0384(10) Uani 1 1 d .
C249 C 0.8636(3) 0.3978(3) 0.7894(2) 0.0421(11) Uani 1 1 d .
H249 H 0.8994 0.3672 0.8132 0.051 Uiso 1 1 calc R
C250 C 0.8127(3) 0.4501(3) 0.8132(2) 0.0419(11) Uani 1 1 d .
C251 C 0.7593(3) 0.4953(3) 0.78323(19) 0.0400(11) Uani 1 1 d .
H251 H 0.7242 0.5301 0.8026 0.048 Uiso 1 1 calc R
C252 C 0.7566(3) 0.4909(3) 0.72971(19) 0.0367(10) Uani 1 1 d .
C253 C 0.9224(4) 0.3259(5) 0.7157(3) 0.0620(16) Uani 1 1 d .
H25A H 0.9442 0.2917 0.7482 0.093 Uiso 1 1 calc R
H25B H 0.9610 0.3606 0.6978 0.093 Uiso 1 1 calc R
H25C H 0.8997 0.2842 0.6875 0.093 Uiso 1 1 calc R
C254 C 0.8116(4) 0.4587(4) 0.8704(2) 0.0550(14) Uani 1 1 d .
H25D H 0.8320 0.4043 0.8888 0.083 Uiso 1 1 calc R
H25E H 0.7607 0.4673 0.8816 0.083 Uiso 1 1 calc R
H25F H 0.8414 0.5108 0.8827 0.083 Uiso 1 1 calc R
C255 C 0.6940(3) 0.5405(4) 0.7025(2) 0.0504(13) Uani 1 1 d .
H25G H 0.6639 0.5661 0.7323 0.076 Uiso 1 1 calc R
H25H H 0.6638 0.4993 0.6785 0.076 Uiso 1 1 calc R
H25I H 0.7126 0.5889 0.6787 0.076 Uiso 1 1 calc R
C256 C 0.6823(3) 0.1570(3) 0.7737(2) 0.0402(11) Uani 1 1 d .
C257 C 0.7155(3) 0.1074(3) 0.7351(2) 0.0451(13) Uani 1 1 d .
C258 C 0.7914(4) 0.0915(4) 0.7419(2) 0.0505(14) Uani 1 1 d .
H258 H 0.8137 0.0558 0.7138 0.061 Uiso 1 1 calc R
C259 C 0.8328(3) 0.1217(4) 0.7832(3) 0.0512(14) Uani 1 1 d .
C260 C 0.7973(4) 0.1719(4) 0.8195(2) 0.0496(14) Uani 1 1 d .
H260 H 0.8252 0.1973 0.8509 0.060 Uiso 1 1 calc R
C261 C 0.7248(3) 0.1898(4) 0.8154(2) 0.0461(13) Uani 1 1 d .
C262 C 0.6776(4) 0.0688(4) 0.6873(2) 0.0581(16) Uani 1 1 d .
H26A H 0.6385 0.0293 0.7002 0.087 Uiso 1 1 calc R
H26B H 0.7122 0.0338 0.6652 0.087 Uiso 1 1 calc R
H26C H 0.6557 0.1165 0.6630 0.087 Uiso 1 1 calc R
C263 C 0.9147(4) 0.1045(5) 0.7882(3) 0.0712(19) Uani 1 1 d .
H26D H 0.9411 0.1581 0.7760 0.107 Uiso 1 1 calc R
H26E H 0.9269 0.0536 0.7636 0.107 Uiso 1 1 calc R
H26F H 0.9294 0.0904 0.8282 0.107 Uiso 1 1 calc R
C264 C 0.6945(5) 0.2500(6) 0.8567(3) 0.081(2) Uani 1 1 d .
H26G H 0.6670 0.2981 0.8366 0.121 Uiso 1 1 calc R
H26H H 0.7347 0.2762 0.8808 0.121 Uiso 1 1 calc R
H26I H 0.6613 0.2165 0.8809 0.121 Uiso 1 1 calc R
O1 O 0.1091(5) -0.0608(6) 0.4367(3) 0.105(3) Uani 0.75 1 d P
O2 O 0.9384(6) 0.6131(5) 0.5778(4) 0.079(3) Uani 0.50 1 d P
O3 O 1.1779(6) 0.2638(5) -0.3728(3) 0.115(3) Uani 0.75 1 d P
O4 O 0.8849(6) 0.5959(4) 0.4865(2) 0.121(4) Uani 0.75 1 d P
O5 O 0.8540(5) 0.1273(5) 0.6007(3) 0.130(3) Uani 1 1 d .
O6 O 0.0190(6) 0.0892(7) 0.4353(4) 0.074(3) Uani 0.50 1 d PD
C11J C 1.4048(11) -0.0443(10) 0.1172(7) 0.091(5) Uani 0.50 1 d PD
O11A O 1.0416(7) 0.6587(6) 0.4803(4) 0.122(5) Uani 0.60 1 d P
O13 O 1.3613(7) 0.0423(7) 0.1357(4) 0.103(5) Uani 0.50 1 d PD
C6 C 0.0895(14) 0.1088(15) 0.4704(10) 0.080(10) Uani 0.25 1 d PD
C6A C 0.0654(15) 0.0245(15) 0.4617(13) 0.13(2) Uani 0.25 1 d PD
C8 C 0.9499(14) 0.6742(13) 0.5359(8) 0.104(7) Uani 0.50 1 d P
C9 C 1.096(2) 0.240(2) -0.3595(10) 0.104(10) Uani 0.30 1 d P
C12J C 0.9933(10) 0.6584(11) 0.5375(8) 0.086(4) Uiso 0.60 1 d P
C15 C 0.9161(13) 0.6109(17) 0.5355(11) 0.088(6) Uiso 0.40 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
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'
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
O110 S101 O109 117.6(3) .
O110 S101 O103 97.1(3) .
O109 S101 O103 112.3(2) .
O110 S101 C129 110.7(3) .
O109 S101 C129 111.7(3) .
O103 S101 C129 106.0(2) .
O111 S102 O112 122.8(2) .
O111 S102 C138 108.7(3) .
O112 S102 C138 106.4(2) .
O111 S102 O104 103.2(2) .
O112 S102 O104 107.21(19) .
C138 S102 O104 107.7(2) .
O113 S103 O114 117.8(3) .
O113 S103 O107 97.1(3) .
O114 S103 O107 111.4(2) .
O113 S103 C156 110.2(3) .
O114 S103 C156 112.1(3) .
O107 S103 C156 106.9(2) .
O116 S104 O115 123.4(3) .
O116 S104 C147 108.1(3) .
O115 S104 C147 106.0(3) .
O116 S104 O108 103.7(2) .
O115 S104 O108 107.49(19) .
C147 S104 O108 107.2(2) .
C110 O103 S101 117.9(3) .
C112 O104 S102 118.3(3) .
C124 O107 S103 117.4(3) .
C126 O108 S104 117.3(3) .
C127 C101 C102 107.8(4) .
C127 C101 C10A 106.4(4) .
C102 C101 C10A 117.1(4) .
C103 C102 C107 116.8(4) .
C103 C102 C101 122.2(4) .
C107 C102 C101 120.9(4) .
C104 C103 O101 113.1(4) .
C104 C103 C102 122.9(4) .
O101 C103 C102 124.0(4) .
C103 C104 C105 118.4(4) .
O102 C105 C104 119.5(4) .
O102 C105 C106 118.3(4) .
C104 C105 C106 122.2(4) .
C107 C106 C105 117.3(4) .
C107 C106 C108 121.2(4) .
C105 C106 C108 121.5(4) .
C106 C107 C102 122.2(4) .
C109 C108 C106 113.4(3) .
C109 C108 C10B 109.6(4) .
C106 C108 C10B 114.1(4) .
C114 C109 C110 110.2(4) .
C114 C109 C108 119.8(4) .
C110 C109 C108 129.9(4) .
O103 C110 C109 115.6(4) .
O103 C110 C111 115.3(4) .
C109 C110 C111 128.7(4) .
C112 C111 C110 116.7(5) .
C111 C112 C113 118.0(5) .
C111 C112 O104 116.5(4) .
C113 C112 O104 125.5(4) .
C112 C113 C115 118.2(4) .
C112 C113 C114 121.8(4) .
C115 C113 C114 119.7(4) .
C109 C114 C113 124.7(4) .
C113 C115 C116 108.4(4) .
C113 C115 C10C 106.9(3) .
C116 C115 C10C 117.3(4) .
C121 C116 C117 117.3(4) .
C121 C116 C115 120.9(4) .
C117 C116 C115 121.8(4) .
O105 C117 C118 113.8(3) .
O105 C117 C116 123.9(4) .
C118 C117 C116 122.4(4) .
C119 C118 C117 119.1(4) .
O106 C119 C118 120.9(4) .
O106 C119 C120 118.0(4) .
C118 C119 C120 121.1(4) .
C121 C120 C119 117.9(4) .
C121 C120 C122 121.6(4) .
C119 C120 C122 120.6(4) .
C116 C121 C120 122.2(4) .
C120 C122 C123 114.8(3) .
C120 C122 C10D 114.4(4) .
C123 C122 C10D 110.2(4) .
C128 C123 C124 113.1(4) .
C128 C123 C122 117.4(4) .
C124 C123 C122 129.5(4) .
O107 C124 C123 116.9(4) .
O107 C124 C125 115.8(4) .
C123 C124 C125 127.1(4) .
C126 C125 C124 118.1(4) .
C125 C126 C127 117.7(4) .
C125 C126 O108 116.4(4) .
C127 C126 O108 125.9(4) .
C126 C127 C101 116.8(4) .
C126 C127 C128 122.4(4) .
C101 C127 C128 120.6(4) .
C123 C128 C127 121.5(4) .
C134 C129 C130 119.9(5) .
C134 C129 S101 120.6(4) .
C130 C129 S101 119.6(4) .
C131 C130 C129 118.9(5) .
C131 C130 C135 118.8(5) .
C129 C130 C135 122.3(5) .
C132 C131 C130 123.4(6) .
C131 C132 C133 116.4(6) .
C131 C132 C137 121.1(6) .
C133 C132 C137 122.5(6) .
C132 C133 C134 124.0(6) .
C129 C134 C133 117.3(5) .
C129 C134 C136 125.3(6) .
C133 C134 C136 117.3(6) .
C139 C138 C143 126.0(5) .
C139 C138 S102 120.5(4) .
C143 C138 S102 113.5(4) .
C140 C139 C138 116.3(6) .
C140 C139 C144 114.3(6) .
C138 C139 C144 129.5(6) .
C139 C140 C141 119.0(6) .
C140 C141 C142 123.8(6) .
C140 C141 C145 117.3(6) .
C142 C141 C145 118.9(6) .
C143 C142 C141 120.6(6) .
C142 C143 C138 114.2(5) .
C142 C143 C146 117.3(5) .
C138 C143 C146 128.5(5) .
C152 C147 C148 126.1(5) .
C152 C147 S104 114.0(4) .
C148 C147 S104 119.8(4) .
C149 C148 C147 115.6(5) .
C149 C148 C153 113.6(6) .
C147 C148 C153 130.7(6) .
C148 C149 C150 119.9(6) .
C149 C150 C151 122.0(6) .
C149 C150 C154 116.9(6) .
C151 C150 C154 121.1(6) .
C152 C151 C150 122.6(6) .
C151 C152 C147 113.7(5) .
C151 C152 C155 117.9(5) .
C147 C152 C155 128.3(5) .
C161 C156 C157 118.2(5) .
C161 C156 S103 120.4(5) .
C157 C156 S103 121.4(4) .
C158 C157 C156 121.5(5) .
C158 C157 C163 116.3(6) .
C156 C157 C163 122.2(6) .
C157 C158 C159 122.3(6) .
C160 C159 C158 115.0(6) .
C160 C159 C162 123.0(6) .
C158 C159 C162 122.0(6) .
C159 C160 C161 125.3(6) .
C156 C161 C160 117.8(5) .
C156 C161 C164 123.9(7) .
C160 C161 C164 118.4(6) .
O210 S201 O209 113.9(3) .
O210 S201 O203 106.9(2) .
O209 S201 O203 110.9(2) .
O210 S201 C229 109.5(3) .
O209 S201 C229 114.8(3) .
O203 S201 C229 99.7(2) .
O211 S202 O212 111.7(3) .
O211 S202 O204 101.1(3) .
O212 S202 O204 111.74(19) .
O211 S202 C238 114.4(3) .
O212 S202 C238 112.6(3) .
O204 S202 C238 104.5(2) .
O213 S203 O214 121.7(2) .
O213 S203 C247 109.2(2) .
O214 S203 C247 107.2(2) .
O213 S203 O207 104.4(2) .
O214 S203 O207 110.1(2) .
C247 S203 O207 102.7(2) .
O216 S204 O215 113.2(3) .
O216 S204 O208 100.7(3) .
O215 S204 O208 111.6(2) .
O216 S204 C256 114.2(3) .
O215 S204 C256 111.3(3) .
O208 S204 C256 105.1(2) .
C210 O203 S201 119.7(3) .
C212 O204 S202 115.2(3) .
C224 O207 S203 120.2(3) .
C226 O208 S204 115.7(3) .
C202 C201 C20A 112.9(4) .
C202 C201 C227 116.7(4) .
C20A C201 C227 108.5(4) .
C207 C202 C203 118.8(4) .
C207 C202 C201 119.2(4) .
C203 C202 C201 121.8(4) .
C204 C203 O201 111.0(4) .
C204 C203 C202 122.7(4) .
O201 C203 C202 126.3(4) .
C203 C204 C205 116.7(4) .
O202 C205 C204 118.6(4) .
O202 C205 C206 118.3(4) .
C204 C205 C206 123.1(4) .
C207 C206 C205 117.7(4) .
C207 C206 C208 119.4(4) .
C205 C206 C208 122.8(4) .
C206 C207 C202 120.9(4) .
C209 C208 C206 105.7(4) .
C209 C208 C20B 108.5(4) .
C206 C208 C20B 117.5(4) .
C210 C209 C214 122.0(4) .
C210 C209 C208 116.8(4) .
C214 C209 C208 121.2(4) .
C211 C210 C209 116.5(4) .
C211 C210 O203 120.1(4) .
C209 C210 O203 123.2(4) .
C210 C211 C212 119.0(4) .
O204 C212 C213 113.1(4) .
O204 C212 C211 118.2(4) .
C213 C212 C211 128.7(4) .
C214 C213 C212 109.2(4) .
C214 C213 C215 122.3(4) .
C212 C213 C215 128.2(4) .
C213 C214 C209 124.5(4) .
C216 C215 C213 116.3(4) .
C216 C215 C20C 111.4(4) .
C213 C215 C20C 108.1(3) .
C221 C216 C217 119.8(4) .
C221 C216 C215 119.4(4) .
C217 C216 C215 120.7(4) .
C218 C217 O205 111.9(4) .
C218 C217 C216 122.0(4) .
O205 C217 C216 126.2(4) .
C217 C218 C219 115.9(4) .
O206 C219 C218 117.6(4) .
O206 C219 C220 118.3(4) .
C218 C219 C220 124.1(4) .
C221 C220 C219 118.1(4) .
C221 C220 C222 118.9(4) .
C219 C220 C222 123.1(4) .
C220 C221 C216 120.1(4) .
C223 C222 C220 105.8(4) .
C223 C222 C20D 109.9(4) .
C220 C222 C20D 116.2(4) .
C224 C223 C222 117.0(4) .
C224 C223 C228 122.0(4) .
C222 C223 C228 121.0(4) .
C225 C224 C223 116.5(5) .
C225 C224 O207 117.8(4) .
C223 C224 O207 125.5(4) .
C224 C225 C226 118.0(4) .
O208 C226 C227 114.7(4) .
O208 C226 C225 117.1(4) .
C227 C226 C225 128.2(4) .
C228 C227 C226 111.3(4) .
C228 C227 C201 120.7(4) .
C226 C227 C201 127.9(4) .
C227 C228 C223 124.0(4) .
C230 C229 C234 116.4(6) .
C230 C229 S201 118.6(6) .
C234 C229 S201 125.0(4) .
C229 C230 C231 117.9(8) .
C229 C230 C235 119.0(7) .
C231 C230 C235 123.0(7) .
C232 C231 C230 127.7(8) .
C233 C232 C231 114.6(7) .
C233 C232 C236 120.4(10) .
C231 C232 C236 125.1(9) .
C232 C233 C234 122.6(8) .
C229 C234 C237 121.4(6) .
C229 C234 C233 120.7(6) .
C237 C234 C233 117.9(7) .
C239 C238 C243 117.3(5) .
C239 C238 S202 123.8(4) .
C243 C238 S202 118.8(4) .
C238 C239 C240 119.9(5) .
C238 C239 C244 121.4(6) .
C240 C239 C244 118.7(6) .
C241 C240 C239 124.3(6) .
C242 C241 C240 113.6(6) .
C242 C241 C245 123.8(6) .
C240 C241 C245 122.6(6) .
C241 C242 C243 125.7(5) .
C238 C243 C242 119.3(5) .
C238 C243 C246 121.0(6) .
C242 C243 C246 119.7(5) .
C248 C247 C252 126.6(4) .
C248 C247 S203 115.9(4) .
C252 C247 S203 117.5(4) .
C249 C248 C247 115.3(5) .
C249 C248 C253 114.6(5) .
C247 C248 C253 130.0(4) .
C248 C249 C250 119.9(5) .
C254 C250 C249 120.5(5) .
C254 C250 C251 115.2(5) .
C249 C250 C251 124.3(5) .
C252 C251 C250 119.2(5) .
C251 C252 C247 114.7(4) .
C251 C252 C255 113.5(5) .
C247 C252 C255 131.8(4) .
C261 C256 C257 116.1(5) .
C261 C256 S204 120.9(5) .
C257 C256 S204 123.0(4) .
C256 C257 C258 119.4(5) .
C256 C257 C262 122.9(6) .
C258 C257 C262 117.6(6) .
C259 C258 C257 124.7(6) .
C258 C259 C260 113.3(6) .
C258 C259 C263 122.9(7) .
C260 C259 C263 123.7(6) .
C259 C260 C261 124.9(5) .
C256 C261 C260 121.5(6) .
C256 C261 C264 119.9(6) .
C260 C261 C264 118.5(5) .
C15 O2 C8 53.8(14) .
C15 O2 C12J 71.0(15) .
C8 O2 C12J 31.8(8) .
C6A O6 C6 54.5(14) .
O5 C11J O13 114.2(13) 2_554
C6A C6 O6 58.4(12) .
C6 C6A O6 67.0(13) .
C6 C6A O1 129(2) .
O6 C6A O1 132(2) .
C12J C8 C15 106(2) .
C12J C8 O2 87.5(19) .
C15 C8 O2 49.0(17) .
C8 C12J O2 61(2) .
C8 C12J C15 43.4(19) .
O2 C12J C15 39.3(10) .
C8 C12J O11A 121(2) .
O2 C12J O11A 151.8(13) .
C15 C12J O11A 119.5(15) .
O2 C15 C8 77(2) .
O2 C15 O4 171(3) .
C8 C15 O4 112(2) .
O2 C15 C12J 69.7(16) .
C8 C15 C12J 30.2(11) .
O4 C15 C12J 118(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S101 O110 1.291(5) .
S101 O109 1.389(5) .
S101 O103 1.572(4) .
S101 C129 1.765(6) .
S102 O111 1.384(4) .
S102 O112 1.397(4) .
S102 C138 1.578(5) .
S102 O104 1.604(3) .
S103 O113 1.266(5) .
S103 O114 1.397(5) .
S103 O107 1.573(4) .
S103 C156 1.755(6) .
S104 O116 1.380(4) .
S104 O115 1.389(4) .
S104 C147 1.580(5) .
S104 O108 1.613(3) .
O101 C103 1.356(5) .
O102 C105 1.338(5) .
O103 C110 1.273(5) .
O104 C112 1.395(5) .
O105 C117 1.349(5) .
O106 C119 1.327(5) .
O107 C124 1.255(5) .
O108 C126 1.392(5) .
C10A C101 1.522(6) .
C10B C108 1.530(6) .
C10C C115 1.509(6) .
C10D C122 1.538(6) .
C101 C127 1.359(6) .
C101 C102 1.478(6) .
C102 C103 1.385(6) .
C102 C107 1.387(6) .
C103 C104 1.337(6) .
C104 C105 1.358(6) .
C105 C106 1.393(6) .
C106 C107 1.356(6) .
C106 C108 1.498(6) .
C108 C109 1.473(6) .
C109 C114 1.242(6) .
C109 C110 1.334(6) .
C110 C111 1.374(7) .
C111 C112 1.238(6) .
C112 C113 1.327(6) .
C113 C115 1.353(6) .
C113 C114 1.359(6) .
C115 C116 1.488(6) .
C116 C121 1.357(6) .
C116 C117 1.387(6) .
C117 C118 1.357(6) .
C118 C119 1.332(6) .
C119 C120 1.410(6) .
C120 C121 1.364(6) .
C120 C122 1.486(6) .
C122 C123 1.534(6) .
C123 C128 1.252(6) .
C123 C124 1.324(6) .
C124 C125 1.377(7) .
C125 C126 1.220(6) .
C126 C127 1.339(6) .
C127 C128 1.378(6) .
C129 C134 1.357(8) .
C129 C130 1.387(8) .
C130 C131 1.381(8) .
C130 C135 1.468(8) .
C131 C132 1.331(8) .
C132 C133 1.353(9) .
C132 C137 1.529(10) .
C133 C134 1.405(9) .
C134 C136 1.478(9) .
C138 C139 1.360(7) .
C138 C143 1.372(7) .
C139 C140 1.255(8) .
C139 C144 1.521(8) .
C140 C141 1.324(9) .
C141 C142 1.350(8) .
C141 C145 1.358(8) .
C142 C143 1.249(8) .
C143 C146 1.494(8) .
C147 C152 1.367(7) .
C147 C148 1.382(8) .
C148 C149 1.252(8) .
C148 C153 1.485(8) .
C149 C150 1.340(8) .
C150 C151 1.350(8) .
C150 C154 1.372(8) .
C151 C152 1.239(8) .
C152 C155 1.508(8) .
C156 C161 1.347(8) .
C156 C157 1.383(8) .
C157 C158 1.357(8) .
C157 C163 1.459(8) .
C158 C159 1.358(8) .
C159 C160 1.346(9) .
C159 C162 1.477(10) .
C160 C161 1.399(9) .
C161 C164 1.481(9) .
S201 O210 1.268(4) .
S201 O209 1.402(5) .
S201 O203 1.597(3) .
S201 C229 1.719(6) .
S202 O211 1.287(4) .
S202 O212 1.345(4) .
S202 O204 1.592(3) .
S202 C238 1.753(5) .
S203 O213 1.394(4) .
S203 O214 1.395(4) .
S203 C247 1.562(5) .
S203 O207 1.597(3) .
S204 O216 1.280(4) .
S204 O215 1.354(4) .
S204 O208 1.588(4) .
S204 C256 1.755(6) .
O201 C203 1.326(5) .
O202 C205 1.284(5) .
O203 C210 1.411(6) .
O204 C212 1.287(5) .
O205 C217 1.322(5) .
O206 C219 1.288(5) .
O207 C224 1.393(6) .
O208 C226 1.275(5) .
C20A C201 1.522(6) .
C20B C208 1.509(6) .
C20C C215 1.546(6) .
C20D C222 1.513(6) .
C201 C202 1.426(6) .
C201 C227 1.525(6) .
C202 C207 1.330(6) .
C202 C203 1.379(6) .
C203 C204 1.294(6) .
C204 C205 1.318(6) .
C205 C206 1.396(6) .
C206 C207 1.297(6) .
C206 C208 1.470(6) .
C208 C209 1.382(6) .
C209 C210 1.311(6) .
C209 C214 1.371(6) .
C210 C211 1.242(6) .
C211 C212 1.357(7) .
C212 C213 1.321(6) .
C213 C214 1.269(6) .
C213 C215 1.505(6) .
C215 C216 1.427(6) .
C216 C221 1.338(6) .
C216 C217 1.401(6) .
C217 C218 1.299(6) .
C218 C219 1.346(6) .
C219 C220 1.388(6) .
C220 C221 1.304(6) .
C220 C222 1.467(6) .
C222 C223 1.354(6) .
C223 C224 1.330(6) .
C223 C228 1.377(6) .
C224 C225 1.252(6) .
C225 C226 1.395(7) .
C226 C227 1.297(6) .
C227 C228 1.262(6) .
C229 C230 1.281(8) .
C229 C234 1.367(9) .
C230 C231 1.331(10) .
C230 C235 1.443(12) .
C231 C232 1.325(13) .
C232 C233 1.217(11) .
C232 C236 1.509(11) .
C233 C234 1.384(9) .
C234 C237 1.373(9) .
C238 C239 1.313(7) .
C238 C243 1.322(7) .
C239 C240 1.388(9) .
C239 C244 1.395(7) .
C240 C241 1.320(8) .
C241 C242 1.266(9) .
C241 C245 1.514(9) .
C242 C243 1.398(8) .
C243 C246 1.405(9) .
C247 C248 1.365(7) .
C247 C252 1.387(7) .
C248 C249 1.230(7) .
C248 C253 1.528(8) .
C249 C250 1.347(7) .
C250 C254 1.342(7) .
C250 C251 1.348(7) .
C251 C252 1.249(6) .
C252 C255 1.472(7) .
C256 C261 1.307(7) .
C256 C257 1.330(8) .
C257 C258 1.400(9) .
C257 C262 1.406(7) .
C258 C259 1.274(8) .
C259 C260 1.320(9) .
C259 C263 1.507(9) .
C260 C261 1.341(8) .
C261 C264 1.444(9) .
O1 C6A 1.62(3) .
O2 C15 1.05(3) .
O2 C8 1.36(2) .
O2 C12J 1.554(18) .
O3 C9 1.57(4) .
O4 C15 1.27(3) .
O5 C11J 1.577(19) 2_455
O6 C6A 1.402(19) .
O6 C6 1.515(18) .
C11J O5 1.577(19) 2_554
C11J O13 1.582(15) .
O11A C12J 1.63(2) .
C6 C6A 1.34(3) .
C8 C12J 0.82(2) .
C8 C15 1.12(3) .
C12J C15 1.57(3) .
