#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/07/7110761.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7110761
loop_
_publ_author_name
'Gibb, Corinne L. D.'
'Stevens, Edwin D.'
'Gibb, Bruce C.'
_publ_section_title
;
 The self-assembly of benzyl alcohol derived deep-cavity cavitands: a new,
 highly efficient moiety for irreversible assemblies?
;
_journal_issue                   5
_journal_name_full               'Chemical Communications'
_journal_page_first              363
_journal_paper_doi               10.1039/a908144e
_journal_year                    2000
_chemical_formula_sum            'C209 H255 O50.5 S10.5'
_chemical_formula_weight         3879.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.747(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.068(2)
_cell_length_b                   19.803(2)
_cell_length_c                   25.310(3)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      21.5
_cell_measurement_theta_min      10.0
_cell_volume                     10046.8(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1010
_diffrn_reflns_av_sigmaI/netI    0.3899
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23736
_diffrn_reflns_theta_full        21.53
_diffrn_reflns_theta_max         21.53
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.713072
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4098
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         9481
_refine_ls_number_restraints     1863
_refine_ls_restrained_S_all      1.562
_refine_ls_R_factor_all          0.2530
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2697
_refine_ls_wR_factor_ref         0.3005
_reflns_number_gt                2727
_reflns_number_total             9481
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908144esup1.cif
_cod_data_source_block           gibbm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        10047(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum
'C188 H160 O24 . 10.5(C2 H6 S1 O1) . 16(H2 O1)'
_cod_database_code               7110761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6239(10) 0.7090(12) 0.5397(9) 0.024(4) Uani 1 1 d U . .
C2 C 0.6287(10) 0.6763(11) 0.4916(9) 0.027(5) Uani 1 1 d U . .
H2 H 0.5906 0.6782 0.4678 0.032 Uiso 1 1 calc R . .
C3 C 0.6840(11) 0.6407(12) 0.4747(9) 0.030(5) Uani 1 1 d U . .
C4 C 0.6873(11) 0.6098(13) 0.4193(9) 0.033(4) Uani 1 1 d U . .
H4 H 0.7194 0.5712 0.4224 0.040 Uiso 1 1 calc R . .
C5 C 0.7154(11) 0.6590(13) 0.3832(9) 0.030(5) Uani 1 1 d U . .
C6 C 0.6754(11) 0.7027(12) 0.3526(9) 0.031(5) Uani 1 1 d U . .
H6 H 0.6285 0.7000 0.3557 0.037 Uiso 1 1 calc R . .
C7 C 0.6996(11) 0.7507(13) 0.3173(9) 0.029(5) Uani 1 1 d U . .
C8 C 0.6562(10) 0.7953(12) 0.2836(9) 0.030(4) Uani 1 1 d U . .
H8 H 0.6822 0.8081 0.2525 0.036 Uiso 1 1 calc R . .
C9 C 0.6444(11) 0.8585(13) 0.3134(9) 0.029(4) Uani 1 1 d U . .
C10 C 0.5925(11) 0.8683(13) 0.3460(9) 0.029(5) Uani 1 1 d U . .
H10 H 0.5597 0.8339 0.3476 0.034 Uiso 1 1 calc R . .
C11 C 0.5854(11) 0.9252(14) 0.3764(10) 0.029(4) Uani 1 1 d U . .
C12 C 0.5305(10) 0.9365(13) 0.4149(9) 0.036(4) Uani 1 1 d U . .
H12 H 0.5236 0.9863 0.4179 0.043 Uiso 1 1 calc R . .
C13 C 0.5536(10) 0.9098(13) 0.4709(9) 0.028(5) Uani 1 1 d U . .
C14 C 0.5443(10) 0.8433(13) 0.4873(9) 0.027(5) Uani 1 1 d U . .
H14 H 0.5205 0.8135 0.4638 0.033 Uiso 1 1 calc R . .
C15 C 0.5678(10) 0.8179(13) 0.5363(9) 0.027(4) Uani 1 1 d U . .
C16 C 0.5633(10) 0.7468(12) 0.5523(9) 0.030(4) Uani 1 1 d U . .
H16 H 0.5632 0.7475 0.5918 0.036 Uiso 1 1 calc R . .
C17 C 0.6821(11) 0.7065(12) 0.5723(9) 0.029(5) Uani 1 1 d U . .
C18 C 0.7376(11) 0.6749(12) 0.5575(9) 0.034(5) Uani 1 1 d U . .
H18 H 0.7766 0.6769 0.5802 0.040 Uiso 1 1 calc R . .
C19 C 0.7400(11) 0.6396(13) 0.5105(10) 0.035(5) Uani 1 1 d U . .
O20 O 0.7979(7) 0.6055(8) 0.4986(6) 0.037(4) Uani 1 1 d U . .
C21 C 0.8412(11) 0.6419(14) 0.4661(9) 0.041(5) Uani 1 1 d U . .
H21 H 0.8367 0.6915 0.4723 0.049 Uiso 1 1 calc R . .
O22 O 0.8270(7) 0.6265(8) 0.4105(6) 0.042(4) Uani 1 1 d U . .
C23 C 0.7845(11) 0.6705(14) 0.3821(10) 0.037(5) Uani 1 1 d U . .
C24 C 0.8107(11) 0.7172(13) 0.3504(9) 0.037(5) Uani 1 1 d U . .
H24 H 0.8577 0.7222 0.3496 0.044 Uiso 1 1 calc R . .
C25 C 0.7688(12) 0.7581(14) 0.3187(10) 0.037(5) Uani 1 1 d U . .
O26 O 0.7983(7) 0.8007(10) 0.2831(6) 0.040(4) Uani 1 1 d U . .
C27 C 0.8029(12) 0.8686(15) 0.2958(10) 0.044(5) Uani 1 1 d U . .
H27 H 0.8108 0.8743 0.3348 0.053 Uiso 1 1 calc R . .
O28 O 0.7458(7) 0.9061(8) 0.2778(6) 0.042(4) Uani 1 1 d U . .
C29 C 0.6916(12) 0.9115(14) 0.3119(10) 0.034(5) Uani 1 1 d U . .
C30 C 0.6864(11) 0.9688(13) 0.3430(9) 0.034(5) Uani 1 1 d U . .
H30 H 0.7190 1.0035 0.3419 0.041 Uiso 1 1 calc R . .
C31 C 0.6339(12) 0.9749(14) 0.3752(10) 0.035(5) Uani 1 1 d U . .
O32 O 0.6315(7) 1.0353(9) 0.4033(6) 0.043(4) Uani 1 1 d U . .
C33 C 0.6554(12) 1.0301(13) 0.4588(10) 0.039(5) Uani 1 1 d U . .
H33 H 0.6887 0.9927 0.4638 0.047 Uiso 1 1 calc R . .
O34 O 0.5996(7) 1.0197(9) 0.4907(6) 0.038(4) Uani 1 1 d U . .
C35 C 0.5892(11) 0.9532(14) 0.5029(10) 0.031(5) Uani 1 1 d U . .
C36 C 0.6135(10) 0.9307(13) 0.5537(9) 0.031(5) Uani 1 1 d U . .
H36 H 0.6364 0.9611 0.5773 0.037 Uiso 1 1 calc R . .
C37 C 0.6037(11) 0.8653(14) 0.5684(9) 0.029(5) Uani 1 1 d U . .
O38 O 0.6279(7) 0.8430(8) 0.6186(6) 0.035(4) Uani 1 1 d U . .
C39 C 0.6911(11) 0.8124(14) 0.6196(9) 0.037(5) Uani 1 1 d U . .
H39 H 0.7140 0.8252 0.5868 0.045 Uiso 1 1 calc R . .
O40 O 0.6844(6) 0.7397(9) 0.6215(6) 0.032(4) Uani 1 1 d U . .
C41 C 0.6196(10) 0.5806(12) 0.3996(9) 0.034(5) Uani 1 1 d U . .
H41A H 0.6033 0.5496 0.4268 0.040 Uiso 1 1 calc R . .
H41B H 0.5871 0.6179 0.3951 0.040 Uiso 1 1 calc R . .
C42 C 0.6226(11) 0.5425(13) 0.3476(9) 0.043(6) Uani 1 1 d U . .
H42A H 0.6481 0.5697 0.3226 0.052 Uiso 1 1 calc R . .
H42B H 0.6468 0.4995 0.3539 0.052 Uiso 1 1 calc R . .
C43 C 0.5546(14) 0.5276(14) 0.3227(11) 0.053(6) Uani 1 1 d U . .
C44 C 0.5376(14) 0.5534(14) 0.2716(11) 0.067(6) Uani 1 1 d U . .
H44 H 0.5680 0.5794 0.2525 0.081 Uiso 1 1 calc R . .
C45 C 0.4738(15) 0.5385(15) 0.2509(12) 0.075(7) Uani 1 1 d U . .
H45 H 0.4605 0.5572 0.2175 0.090 Uiso 1 1 calc R . .
C46 C 0.4303(16) 0.4998(15) 0.2746(12) 0.075(7) Uani 1 1 d U . .
H46 H 0.3882 0.4898 0.2576 0.090 Uiso 1 1 calc R . .
C47 C 0.4473(13) 0.4738(14) 0.3251(11) 0.065(7) Uani 1 1 d U . .
H47 H 0.4167 0.4465 0.3431 0.078 Uiso 1 1 calc R . .
C48 C 0.5101(13) 0.4891(13) 0.3483(11) 0.054(6) Uani 1 1 d U . .
H48 H 0.5220 0.4722 0.3825 0.065 Uiso 1 1 calc R . .
C49 C 0.5915(10) 0.7608(12) 0.2616(9) 0.035(5) Uani 1 1 d U . .
H49A H 0.5612 0.7536 0.2909 0.042 Uiso 1 1 calc R . .
H49B H 0.6027 0.7159 0.2472 0.042 Uiso 1 1 calc R . .
C50 C 0.5549(10) 0.8027(12) 0.2178(9) 0.036(6) Uani 1 1 d U . .
H50A H 0.5453 0.8481 0.2320 0.043 Uiso 1 1 calc R . .
H50B H 0.5848 0.8085 0.1881 0.043 Uiso 1 1 calc R . .
C51 C 0.4901(12) 0.7710(14) 0.1969(9) 0.039(5) Uani 1 1 d U . .
C52 C 0.4313(12) 0.8064(14) 0.2001(9) 0.050(6) Uani 1 1 d U . .
H52 H 0.4317 0.8504 0.2151 0.060 Uiso 1 1 calc R . .
C53 C 0.3726(13) 0.7783(16) 0.1817(10) 0.061(7) Uani 1 1 d U . .
H53 H 0.3324 0.8033 0.1840 0.073 Uiso 1 1 calc R . .
C54 C 0.3702(14) 0.7165(16) 0.1604(11) 0.061(7) Uani 1 1 d U . .
H54 H 0.3284 0.6974 0.1491 0.073 Uiso 1 1 calc R . .
C55 C 0.4279(12) 0.6806(14) 0.1550(9) 0.051(6) Uani 1 1 d U . .
H55 H 0.4273 0.6375 0.1385 0.061 Uiso 1 1 calc R . .
C56 C 0.4864(12) 0.7089(14) 0.1741(9) 0.042(6) Uani 1 1 d U . .
H56 H 0.5264 0.6838 0.1714 0.050 Uiso 1 1 calc R . .
C57 C 0.4615(10) 0.9039(13) 0.3971(9) 0.043(6) Uani 1 1 d U . .
H57A H 0.4682 0.8554 0.3895 0.051 Uiso 1 1 calc R . .
H57B H 0.4309 0.9072 0.4266 0.051 Uiso 1 1 calc R . .
C58 C 0.4294(10) 0.9372(13) 0.3490(9) 0.046(6) Uani 1 1 d U . .
H58A H 0.4596 0.9321 0.3195 0.056 Uiso 1 1 calc R . .
H58B H 0.4254 0.9861 0.3563 0.056 Uiso 1 1 calc R . .
C59 C 0.3615(12) 0.9111(15) 0.3307(11) 0.055(6) Uani 1 1 d U . .
C60 C 0.3372(12) 0.9223(14) 0.2808(11) 0.063(6) Uani 1 1 d U . .
H60 H 0.3646 0.9454 0.2572 0.075 Uiso 1 1 calc R . .
C61 C 0.2747(13) 0.9019(16) 0.2622(12) 0.076(7) Uani 1 1 d U . .
H61 H 0.2586 0.9143 0.2276 0.091 Uiso 1 1 calc R . .
C62 C 0.2353(14) 0.8630(16) 0.2946(12) 0.080(7) Uani 1 1 d U . .
H62 H 0.1935 0.8452 0.2820 0.096 Uiso 1 1 calc R . .
C63 C 0.2600(12) 0.8519(15) 0.3457(12) 0.080(7) Uani 1 1 d U . .
H63 H 0.2338 0.8270 0.3692 0.096 Uiso 1 1 calc R . .
C64 C 0.3224(12) 0.8760(15) 0.3638(12) 0.071(7) Uani 1 1 d U . .
H64 H 0.3377 0.8680 0.3994 0.085 Uiso 1 1 calc R . .
C65 C 0.4991(10) 0.7110(12) 0.5344(9) 0.029(5) Uani 1 1 d U . .
H65A H 0.4607 0.7386 0.5449 0.035 Uiso 1 1 calc R . .
H65B H 0.4969 0.7080 0.4953 0.035 Uiso 1 1 calc R . .
C66 C 0.4926(10) 0.6411(12) 0.5569(9) 0.037(5) Uani 1 1 d U . .
H66A H 0.5332 0.6150 0.5498 0.044 Uiso 1 1 calc R . .
H66B H 0.4895 0.6445 0.5958 0.044 Uiso 1 1 calc R . .
C67 C 0.4331(12) 0.6042(13) 0.5344(10) 0.041(5) Uani 1 1 d U . .
C68 C 0.4361(13) 0.5659(13) 0.4888(11) 0.051(6) Uani 1 1 d U . .
H68 H 0.4766 0.5635 0.4709 0.061 Uiso 1 1 calc R . .
C69 C 0.3778(13) 0.5295(14) 0.4683(11) 0.059(6) Uani 1 1 d U . .
H69 H 0.3805 0.5024 0.4375 0.071 Uiso 1 1 calc R . .
C70 C 0.3183(14) 0.5342(15) 0.4935(12) 0.058(7) Uani 1 1 d U . .
H70 H 0.2799 0.5107 0.4800 0.069 Uiso 1 1 calc R . .
C71 C 0.3154(13) 0.5726(13) 0.5377(11) 0.050(6) Uani 1 1 d U . .
H71 H 0.2747 0.5755 0.5552 0.060 Uiso 1 1 calc R . .
C72 C 0.3712(11) 0.6079(12) 0.5578(10) 0.042(6) Uani 1 1 d U . .
H72 H 0.3672 0.6354 0.5882 0.050 Uiso 1 1 calc R . .
C73 C 0.9121(11) 0.6194(14) 0.4791(10) 0.046(5) Uani 1 1 d U . .
C74 C 0.9329(11) 0.6007(13) 0.5288(10) 0.057(6) Uani 1 1 d U . .
H74 H 0.9014 0.5987 0.5556 0.068 Uiso 1 1 calc R . .
C75 C 0.9977(11) 0.5849(14) 0.5412(11) 0.057(6) Uani 1 1 d U . .
H75 H 1.0094 0.5684 0.5756 0.069 Uiso 1 1 calc R . .
C76 C 1.0458(12) 0.5918(14) 0.5067(11) 0.056(6) Uani 1 1 d U . .
C77 C 1.0263(11) 0.6081(14) 0.4546(10) 0.055(6) Uani 1 1 d U . .
H77 H 1.0579 0.6090 0.4278 0.066 Uiso 1 1 calc R . .
C78 C 0.9588(11) 0.6230(13) 0.4425(10) 0.055(6) Uani 1 1 d U . .
H78 H 0.9456 0.6359 0.4074 0.066 Uiso 1 1 calc R . .
C79 C 1.1197(11) 0.5795(14) 0.5181(11) 0.058(6) Uani 1 1 d U . .
H79A H 1.1259 0.5344 0.5344 0.070 Uiso 1 1 calc R . .
H79B H 1.1426 0.5794 0.4843 0.070 Uiso 1 1 calc R . .
O80 O 1.1497(8) 0.6288(11) 0.5521(7) 0.067(5) Uani 1 1 d U . .
C81 C 1.1347(14) 0.6964(16) 0.5377(13) 0.072(7) Uani 1 1 d U . .
H81A H 1.1597 0.7273 0.5622 0.086 Uiso 1 1 calc R . .
H81B H 1.0865 0.7046 0.5414 0.086 Uiso 1 1 calc R . .
C82 C 0.8595(14) 0.8988(17) 0.2670(12) 0.070(6) Uani 1 1 d U . .
C83 C 0.8767(14) 0.8764(18) 0.2202(12) 0.090(7) Uani 1 1 d U . .
H83 H 0.8575 0.8365 0.2051 0.108 Uiso 1 1 calc R . .
C84 C 0.9239(15) 0.9135(19) 0.1939(13) 0.107(7) Uani 1 1 d U . .
H84 H 0.9382 0.8947 0.1618 0.128 Uiso 1 1 calc R . .
C85 C 0.9518(17) 0.973(2) 0.2087(15) 0.109(7) Uani 1 1 d U . .
C86 C 0.9347(16) 0.9932(19) 0.2582(14) 0.109(7) Uani 1 1 d U . .
H86 H 0.9530 1.0335 0.2731 0.131 Uiso 1 1 calc R . .
C87 C 0.8901(14) 0.9542(17) 0.2869(13) 0.095(7) Uani 1 1 d U . .
H87 H 0.8812 0.9677 0.3219 0.114 Uiso 1 1 calc R . .
C88 C 0.9957(16) 1.0194(18) 0.1792(13) 0.103(7) Uani 1 1 d U . .
H88A H 0.9703 1.0383 0.1482 0.123 Uiso 1 1 calc R . .
H88B H 1.0105 1.0573 0.2024 0.123 Uiso 1 1 calc R . .
O89 O 1.0534(11) 0.9829(12) 0.1619(8) 0.087(6) Uani 1 1 d U . .
C90 C 1.0787(18) 0.949(2) 0.1994(14) 0.117(8) Uani 1 1 d U . .
H90A H 1.1111 0.9149 0.1873 0.141 Uiso 1 1 calc R . .
H90B H 1.0446 0.9261 0.2201 0.141 Uiso 1 1 calc R . .
C91 C 0.6859(12) 1.0962(14) 0.4727(10) 0.036(5) Uani 1 1 d U . .
C92 C 0.6522(12) 1.1560(13) 0.4745(9) 0.037(6) Uani 1 1 d U . .
H92 H 0.6057 1.1559 0.4653 0.044 Uiso 1 1 calc R . .
C93 C 0.6814(11) 1.2153(13) 0.4886(9) 0.039(6) Uani 1 1 d U . .
H93 H 0.6562 1.2559 0.4877 0.047 Uiso 1 1 calc R . .
C94 C 0.7479(12) 1.2162(14) 0.5042(10) 0.044(6) Uani 1 1 d U . .
C95 C 0.7844(13) 1.1575(14) 0.5042(11) 0.056(6) Uani 1 1 d U . .
H95 H 0.8301 1.1578 0.5160 0.067 Uiso 1 1 calc R . .
C96 C 0.7551(12) 1.0998(13) 0.4875(10) 0.051(6) Uani 1 1 d U . .
H96 H 0.7814 1.0601 0.4856 0.061 Uiso 1 1 calc R . .
C97 C 1.2229(11) 0.7164(14) 0.4775(11) 0.068(7) Uani 1 1 d U . .
H97A H 1.2309 0.7102 0.4395 0.082 Uiso 1 1 calc R . .
H97B H 1.2464 0.6796 0.4973 0.082 Uiso 1 1 calc R . .
O98 O 1.1511(8) 0.7109(10) 0.4852(8) 0.071(5) Uani 1 1 d U . .
C99 C 0.7321(12) 0.8377(15) 0.6677(10) 0.048(5) Uani 1 1 d U . .
C100 C 0.7941(12) 0.8107(14) 0.6796(10) 0.063(6) Uani 1 1 d U . .
H100 H 0.8093 0.7728 0.6605 0.075 Uiso 1 1 calc R . .
C101 C 0.8348(13) 0.8396(16) 0.7200(11) 0.067(7) Uani 1 1 d U . .
H101 H 0.8787 0.8227 0.7270 0.080 Uiso 1 1 calc R . .
C102 C 0.8119(14) 0.8921(17) 0.7497(11) 0.065(7) Uani 1 1 d U . .
C103 C 0.7512(13) 0.9173(16) 0.7387(11) 0.069(7) Uani 1 1 d U . .
H103 H 0.7354 0.9544 0.7583 0.083 Uiso 1 1 calc R . .
C104 C 0.7115(13) 0.8886(15) 0.6983(11) 0.062(6) Uani 1 1 d U . .
H104 H 0.6676 0.9057 0.6918 0.075 Uiso 1 1 calc R . .
C105 C 1.1460(15) 1.0646(19) 0.2046(12) 0.118(10) Uani 1 1 d U . .
H105 H 1.1119 1.0934 0.1861 0.141 Uiso 1 1 calc R . .
H106 H 1.1762 1.0464 0.1783 0.141 Uiso 1 1 calc R . .
O106 O 1.1156(12) 1.0119(14) 0.2320(9) 0.132(8) Uani 1 1 d U . .
S111 S 0.2128(5) 0.3764(7) 0.0103(6) 0.152(5) Uani 1 1 d DU A 2
C111 C 0.1673(14) 0.3243(16) -0.0238(14) 0.144(9) Uani 1 1 d DU A 2
H111 H 0.1931 0.2834 -0.0305 0.216 Uiso 1 1 calc R A 2
H112 H 0.1530 0.3452 -0.0576 0.216 Uiso 1 1 calc R A 2
H113 H 0.1280 0.3124 -0.0042 0.216 Uiso 1 1 calc R A 2
C112 C 0.1726(16) 0.4147(18) 0.0549(13) 0.154(10) Uani 1 1 d DU A 2
H114 H 0.1488 0.4535 0.0391 0.232 Uiso 1 1 calc R A 2
H115 H 0.2041 0.4305 0.0831 0.232 Uiso 1 1 calc R A 2
H116 H 0.1405 0.3836 0.0698 0.232 Uiso 1 1 calc R A 2
O113 O 0.2704(9) 0.3289(11) 0.0454(8) 0.108(8) Uani 1 1 d DU A 2
S114 S 0.4407(4) 0.6687(5) 0.3667(3) 0.076(3) Uani 1 1 d DU B 2
C114 C 0.3709(10) 0.6915(15) 0.4013(11) 0.087(11) Uani 1 1 d DU B 2
H117 H 0.3818 0.6888 0.4394 0.131 Uiso 1 1 calc R B 2
H118 H 0.3340 0.6607 0.3919 0.131 Uiso 1 1 calc R B 2
H119 H 0.3578 0.7378 0.3919 0.131 Uiso 1 1 calc R B 2
C115 C 0.4034(14) 0.7044(16) 0.3079(10) 0.089(7) Uani 1 1 d DU B 2
H120 H 0.3757 0.7430 0.3170 0.133 Uiso 1 1 calc R B 2
H121 H 0.3757 0.6703 0.2893 0.133 Uiso 1 1 calc R B 2
H122 H 0.4385 0.7195 0.2849 0.133 Uiso 1 1 calc R B 2
O116 O 0.4977(8) 0.7184(9) 0.3859(7) 0.061(5) Uani 1 1 d DU B 2
S117 S 1.0032(11) 0.7694(16) 0.3388(10) 0.257(14) Uani 0.75 1 d PDU C 3
C117 C 1.028(3) 0.831(3) 0.302(2) 0.263(16) Uani 0.75 1 d PDU C 3
H123 H 1.0577 0.8134 0.2753 0.394 Uiso 0.75 1 calc PR C 3
H124 H 1.0530 0.8643 0.3241 0.394 Uiso 0.75 1 calc PR C 3
H125 H 0.9897 0.8531 0.2841 0.394 Uiso 0.75 1 calc PR C 3
C118 C 0.997(3) 0.799(3) 0.3995(18) 0.266(16) Uani 0.75 1 d PDU C 3
H126 H 0.9612 0.8318 0.4000 0.399 Uiso 0.75 1 calc PR C 3
H127 H 1.0395 0.8201 0.4111 0.399 Uiso 0.75 1 calc PR C 3
H128 H 0.9879 0.7612 0.4233 0.399 Uiso 0.75 1 calc PR C 3
O119 O 0.996(2) 0.699(2) 0.3147(18) 0.261(16) Uani 0.75 1 d PDU C 3
S120 S 1.1709(15) 0.7508(17) 0.6844(12) 0.193(10) Uani 0.50 1 d PDU D 3
C120 C 1.203(4) 0.782(4) 0.742(2) 0.195(12) Uani 0.50 1 d PDU D 3
H12A H 1.2262 0.8251 0.7351 0.293 Uiso 0.50 1 calc P E 3
H12B H 1.2352 0.7502 0.7580 0.293 Uiso 0.50 1 calc P F 3
H12C H 1.1673 0.7906 0.7660 0.293 Uiso 0.50 1 calc P G 3
C121 C 1.159(4) 0.831(3) 0.661(4) 0.192(13) Uani 0.50 1 d PDU D 3
H12D H 1.1965 0.8437 0.6397 0.288 Uiso 0.50 1 calc P H 3
H12E H 1.1577 0.8623 0.6915 0.288 Uiso 0.50 1 calc P I 3
H12F H 1.1174 0.8336 0.6402 0.288 Uiso 0.50 1 calc P J 3
O122 O 1.105(3) 0.710(3) 0.681(2) 0.192(12) Uani 0.50 1 d PDU D 3
S123 S 0.821(3) 1.110(4) 0.175(3) 0.215(13) Uani 0.25 1 d PDU K 3
C123 C 0.804(12) 1.075(9) 0.115(4) 0.214(14) Uani 0.25 1 d PDU K 3
H12G H 0.7733 1.1036 0.0943 0.321 Uiso 0.25 1 calc P L 3
H12H H 0.7842 1.0301 0.1196 0.321 Uiso 0.25 1 calc P M 3
H12I H 0.8459 1.0699 0.0967 0.321 Uiso 0.25 1 calc P N 3
C124 C 0.794(9) 1.188(5) 0.162(7) 0.215(16) Uani 0.25 1 d PDU K 3
H12J H 0.8325 1.2176 0.1555 0.323 Uiso 0.25 1 calc P O 3
H12K H 0.7702 1.2057 0.1916 0.323 Uiso 0.25 1 calc P P 3
H12L H 0.7640 1.1881 0.1299 0.323 Uiso 0.25 1 calc P Q 3
O125 O 0.773(6) 1.077(7) 0.217(5) 0.216(13) Uani 0.25 1 d PDU K 3
S126 S 0.809(3) 0.991(4) 0.110(3) 0.210(14) Uani 0.25 1 d PDU K 3
C126 C 0.874(6) 1.023(8) 0.147(7) 0.211(16) Uani 0.25 1 d PDU K 3
H12M H 0.9145 1.0230 0.1264 0.317 Uiso 0.25 1 calc P R 3
H12N H 0.8822 0.9948 0.1786 0.317 Uiso 0.25 1 calc P S 3
H12O H 0.8641 1.0691 0.1576 0.317 Uiso 0.25 1 calc P T 3
C127 C 0.824(9) 0.910(4) 0.127(11) 0.725(16) Uani 0.25 1 d PDU K 3
H12P H 0.7834 0.8908 0.1414 1.088 Uiso 0.25 1 calc P U 3
H12Q H 0.8603 0.9083 0.1542 1.088 Uiso 0.25 1 calc P V 3
H12R H 0.8360 0.8842 0.0961 1.088 Uiso 0.25 1 calc P W 3
O128 O 0.743(5) 1.019(8) 0.135(6) 0.219(13) Uani 0.25 1 d PDU K 3
S129 S 0.1219(18) 0.9765(17) 0.3886(14) 0.156(9) Uani 0.50 1 d PDU X 3
C129 C 0.086(4) 0.900(2) 0.383(3) 0.163(11) Uani 0.50 1 d PDU X 3
H12S H 0.0401 0.9030 0.3947 0.244 Uiso 0.50 1 calc P Y 3
H12T H 0.1113 0.8679 0.4056 0.244 Uiso 0.50 1 calc P Z 3
H12U H 0.0855 0.8853 0.3463 0.244 Uiso 0.50 1 calc P A 3
C130 C 0.118(4) 0.978(4) 0.4555(17) 0.158(11) Uani 0.50 1 d PDU X 3
H13A H 0.1168 1.0246 0.4678 0.238 Uiso 0.50 1 calc P B 3
H13B H 0.1571 0.9549 0.4717 0.238 Uiso 0.50 1 calc P C 3
H13C H 0.0773 0.9544 0.4657 0.238 Uiso 0.50 1 calc P D 3
O131 O 0.070(2) 1.036(2) 0.369(2) 0.161(10) Uani 0.50 1 d PDU X 3
S132 S 0.7137(16) 1.0551(19) 0.1861(16) 0.217(12) Uani 0.50 1 d PDU K 3
C132 C 0.760(5) 1.098(5) 0.142(3) 0.215(13) Uani 0.50 1 d PDU K 3
H13D H 0.7630 1.1456 0.1524 0.323 Uiso 0.50 1 calc P E 3
H13E H 0.7377 1.0948 0.1065 0.323 Uiso 0.50 1 calc P F 3
H13F H 0.8044 1.0783 0.1414 0.323 Uiso 0.50 1 calc P G 3
C133 C 0.735(6) 0.979(3) 0.164(4) 0.218(14) Uani 0.50 1 d PDU K 3
H13G H 0.7765 0.9645 0.1816 0.327 Uiso 0.50 1 calc P H 3
H13H H 0.7402 0.9815 0.1256 0.327 Uiso 0.50 1 calc P I 3
H13I H 0.6993 0.9466 0.1710 0.327 Uiso 0.50 1 calc P J 3
O134 O 0.740(3) 1.083(3) 0.241(2) 0.215(13) Uani 0.50 1 d PDU K 3
S135 S 1.001(3) 0.773(3) 0.645(2) 0.194(17) Uiso 0.25 1 d PDU K 3
C135 C 1.053(7) 0.708(6) 0.657(6) 0.191(15) Uiso 0.25 1 d PDU K 3
H13J H 1.0348 0.6795 0.6854 0.286 Uiso 0.25 1 calc P L 3
H13K H 1.0968 0.7246 0.6691 0.286 Uiso 0.25 1 calc P M 3
H13L H 1.0565 0.6804 0.6253 0.286 Uiso 0.25 1 calc P N 3
C136 C 1.015(7) 0.817(7) 0.700(4) 0.18(3) Uiso 0.25 1 d PDU K 3
H13M H 0.9809 0.8045 0.7249 0.268 Uiso 0.25 1 calc P O 3
H13N H 1.0115 0.8649 0.6917 0.268 Uiso 0.25 1 calc P P 3
H13O H 1.0591 0.8061 0.7151 0.268 Uiso 0.25 1 calc P Q 3
O137 O 0.941(4) 0.756(5) 0.606(4) 0.15(2) Uiso 0.25 1 d PDU K 3
S138 S 1.176(3) 0.866(3) 0.632(2) 0.187(14) Uiso 0.25 1 d PDU R 3
C138 C 1.176(7) 0.949(4) 0.649(7) 0.205 Uiso 0.25 1 d PDU R 3
H13P H 1.1790 0.9766 0.6176 0.308 Uiso 0.25 1 calc P S 3
H13Q H 1.2144 0.9578 0.6736 0.308 Uiso 0.25 1 calc P T 3
H13R H 1.1347 0.9591 0.6667 0.308 Uiso 0.25 1 calc P U 3
C139 C 1.206(7) 0.839(8) 0.692(4) 0.192(13) Uiso 0.25 1 d PDU R 3
H13S H 1.2533 0.8522 0.6969 0.288 Uiso 0.25 1 calc P V 3
H13T H 1.2030 0.7895 0.6938 0.288 Uiso 0.25 1 calc P W 3
H13U H 1.1806 0.8593 0.7196 0.288 Uiso 0.25 1 calc P X 3
O140 O 1.097(3) 0.849(5) 0.629(5) 0.188(16) Uiso 0.25 1 d PDU R 3
O141 O 0.021(4) 0.321(5) -0.065(4) 0.28(3) Uiso 0.50 1 d PU Y 1
O142 O 0.750(2) 0.546(2) 0.6387(17) 0.088(15) Uiso 0.50 1 d PU Z 1
O143 O 0.920(4) 1.221(4) 0.626(3) 0.22(2) Uiso 0.50 1 d PU A 1
O144 O 0.105(3) 0.969(3) 0.357(3) 0.155(11) Uiso 0.50 1 d PU B 1
O145 O -0.017(4) 0.363(5) -0.043(4) 0.29(3) Uiso 0.50 1 d PU Y 1
O146 O 1.216(6) 0.847(8) 0.731(5) 0.191(15) Uiso 0.25 1 d PU C 1
O147 O 0.016(5) 0.291(6) 0.013(5) 0.15(3) Uiso 0.25 1 d PU D 1
O148 O 0.789(2) 0.473(3) 0.671(2) 0.107(14) Uiso 0.50 1 d PU Z 1
O149 O 0.4429(19) 0.740(2) 0.3518(17) 0.079(7) Uiso 0.50 1 d PU E 1
O150 O 0.108(4) 0.948(4) 0.410(3) 0.159(10) Uiso 0.50 1 d PU B 1
O151 O 0.907(4) 1.254(4) 0.650(3) 0.22(2) Uiso 0.50 1 d PU A 1
O152 O -0.015(5) 0.351(6) 0.035(5) 0.16(3) Uiso 0.25 1 d PU D 1
O153 O 0.814(2) 0.436(3) 0.6319(19) 0.060(12) Uiso 0.50 1 d PU Z 1
O154 O 0.102(3) 1.010(3) 0.426(3) 0.162(11) Uiso 0.50 1 d PU B 1
O155 O 0.818(2) 0.400(3) 0.638(2) 0.065(13) Uiso 0.50 1 d PU Z 1
O156 O 0.090(4) 0.521(4) 0.074(3) 0.10(3) Uiso 0.25 1 d P F 1
O157 O 0.434(2) 0.660(2) 0.300(2) 0.107(8) Uiso 0.50 1 d PU G 1
O158 O 0.193(2) 1.011(2) 0.384(2) 0.140(12) Uiso 0.50 1 d PU H 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C2 C1 C17 114(2) .
C2 C1 C16 121(2) .
C17 C1 C16 125(2) .
C1 C2 C3 126(2) .
C2 C3 C19 116(2) .
C2 C3 C4 123(2) .
C19 C3 C4 121(2) .
C5 C4 C3 110(2) .
C5 C4 C41 114(2) .
C3 C4 C41 111.7(19) .
C6 C5 C23 115(2) .
C6 C5 C4 122(2) .
C23 C5 C4 122(2) .
C7 C6 C5 125(2) .
C25 C7 C6 115(2) .
C25 C7 C8 121(2) .
C6 C7 C8 124(2) .
C9 C8 C7 108.3(19) .
C9 C8 C49 113.9(19) .
C7 C8 C49 114(2) .
C10 C9 C29 116(3) .
C10 C9 C8 125(2) .
C29 C9 C8 119(2) .
C11 C10 C9 124(3) .
C10 C11 C31 119(3) .
C10 C11 C12 125(2) .
C31 C11 C12 116(3) .
C11 C12 C13 109.8(18) .
C11 C12 C57 114(2) .
C13 C12 C57 109.9(19) .
C35 C13 C14 119(2) .
C35 C13 C12 117(2) .
C14 C13 C12 123(2) .
C13 C14 C15 124(2) .
C14 C15 C37 114(2) .
C14 C15 C16 124(2) .
C37 C15 C16 121(2) .
C1 C16 C15 111(2) .
C1 C16 C65 113(2) .
C15 C16 C65 115(2) .
C18 C17 C1 122(2) .
C18 C17 O40 118(2) .
C1 C17 O40 120(2) .
C17 C18 C19 122(2) .
O20 C19 C18 120(2) .
O20 C19 C3 121(2) .
C18 C19 C3 119(2) .
C19 O20 C21 114.8(18) .
O20 C21 O22 110.9(19) .
O20 C21 C73 109(2) .
O22 C21 C73 107(2) .
C23 O22 C21 116.9(18) .
C24 C23 O22 119(2) .
C24 C23 C5 122(2) .
O22 C23 C5 118(2) .
C23 C24 C25 120(2) .
O26 C25 C7 120(2) .
O26 C25 C24 117(2) .
C7 C25 C24 122(3) .
C25 O26 C27 118(2) .
O26 C27 O28 113(2) .
O26 C27 C82 109(2) .
O28 C27 C82 105(2) .
C29 O28 C27 118.1(18) .
C30 C29 O28 119(2) .
C30 C29 C9 121(3) .
O28 C29 C9 119(2) .
C31 C30 C29 119(3) .
C30 C31 O32 115(3) .
C30 C31 C11 121(3) .
O32 C31 C11 124(3) .
C31 O32 C33 114.2(19) .
O34 C33 O32 108.8(18) .
O34 C33 C91 109(2) .
O32 C33 C91 106(2) .
C35 O34 C33 113(2) .
C13 C35 O34 124(2) .
C13 C35 C36 119(3) .
O34 C35 C36 117(2) .
C37 C36 C35 120(2) .
C36 C37 O38 120(2) .
C36 C37 C15 123(2) .
O38 C37 C15 117(2) .
C39 O38 C37 115.0(17) .
O38 C39 O40 110.1(19) .
O38 C39 C99 109(2) .
O40 C39 C99 110(2) .
C17 O40 C39 115.7(18) .
C42 C41 C4 113.4(19) .
C43 C42 C41 113(2) .
C48 C43 C44 120(3) .
C48 C43 C42 121(3) .
C44 C43 C42 119(3) .
C45 C44 C43 116(3) .
C46 C45 C44 124(3) .
C45 C46 C47 119(3) .
C46 C47 C48 119(3) .
C43 C48 C47 121(3) .
C8 C49 C50 112.5(19) .
C51 C50 C49 113.4(19) .
C56 C51 C52 117(3) .
C56 C51 C50 123(3) .
C52 C51 C50 119(3) .
C53 C52 C51 120(3) .
C54 C53 C52 122(3) .
C53 C54 C55 120(3) .
C56 C55 C54 118(3) .
C51 C56 C55 123(3) .
C58 C57 C12 113(2) .
C57 C58 C59 116(2) .
C60 C59 C64 118(3) .
C60 C59 C58 121(3) .
C64 C59 C58 122(3) .
C59 C60 C61 124(3) .
C60 C61 C62 119(3) .
C63 C62 C61 117(3) .
C62 C63 C64 122(3) .
C59 C64 C63 120(3) .
C66 C65 C16 113.8(19) .
C67 C66 C65 112.9(19) .
C68 C67 C72 117(3) .
C68 C67 C66 121(2) .
C72 C67 C66 121(3) .
C67 C68 C69 120(3) .
C70 C69 C68 120(3) .
C71 C70 C69 119(3) .
C70 C71 C72 121(3) .
C67 C72 C71 122(3) .
C78 C73 C74 117(2) .
C78 C73 C21 121(2) .
C74 C73 C21 122(2) .
C73 C74 C75 122(3) .
C76 C75 C74 123(3) .
C75 C76 C77 118(2) .
C75 C76 C79 126(3) .
C77 C76 C79 116(3) .
C76 C77 C78 119(3) .
C73 C78 C77 122(3) .
O80 C79 C76 113(2) .
C81 O80 C79 115(2) .
O80 C81 O98 112(3) .
C87 C82 C83 118(3) .
C87 C82 C27 119(3) .
C83 C82 C27 122(3) .
C82 C83 C84 117(3) .
C85 C84 C83 128(4) .
C84 C85 C86 113(4) .
C84 C85 C88 130(4) .
C86 C85 C88 117(4) .
C85 C86 C87 120(4) .
C82 C87 C86 123(3) .
O89 C88 C85 110(3) .
C90 O89 C88 110(3) .
O89 C90 O106 97(3) .
C92 C91 C96 115(2) .
C92 C91 C33 125(2) .
C96 C91 C33 119(2) .
C93 C92 C91 124(2) .
C92 C93 C94 119(3) .
C95 C94 C93 120(3) .
C95 C94 C97 123(2) 3_776
C93 C94 C97 117(3) 3_776
C96 C95 C94 120(3) .
C95 C96 C91 122(3) .
O98 C97 C94 113(2) 3_776
C81 O98 C97 114(2) .
C104 C99 C100 118(3) .
C104 C99 C39 122(2) .
C100 C99 C39 120(3) .
C99 C100 C101 119(3) .
C102 C101 C100 121(3) .
C103 C102 C101 120(3) .
C103 C102 C105 113(3) 3_776
C101 C102 C105 127(3) 3_776
C102 C103 C104 119(3) .
C99 C104 C103 123(3) .
O106 C105 C102 105(2) 3_776
C105 O106 C90 121(3) .
C111 S111 C112 113.0(19) .
C111 S111 O113 106.2(15) .
C112 S111 O113 104.2(16) .
O116 S114 C114 105.9(12) .
O116 S114 C115 106.3(13) .
C114 S114 C115 90.1(14) .
O119 S117 C117 119(3) .
O119 S117 C118 133(3) .
C117 S117 C118 108(3) .
O122 S120 C120 123(4) .
O122 S120 C121 111(3) .
C120 S120 C121 89(3) .
O125 S123 C124 108(5) .
O125 S123 C123 110(5) .
C124 S123 C123 99(4) .
O125 S123 S132 36(6) .
C124 S123 S132 99(6) .
C123 S123 S132 78(7) .
O134 O125 S132 78(9) .
O134 O125 S123 149(10) .
S132 O125 S123 104(8) .
O128 S126 C127 111(5) .
O128 S126 C126 107(4) .
C127 S126 C126 95(4) .
S126 O128 S132 144(10) .
O131 S129 C129 111(3) .
O131 S129 C130 104(3) .
C129 S129 C130 93(3) .
O125 S132 O134 36(5) .
O125 S132 O128 104(7) .
O134 S132 O128 139(6) .
O125 S132 C133 104(7) .
O134 S132 C133 123(4) .
O128 S132 C133 39(6) .
O125 S132 C132 76(5) .
O134 S132 C132 104(4) .
O128 S132 C132 58(6) .
C133 S132 C132 94(4) .
O125 S132 S123 40(3) .
O134 S132 S123 72(3) .
O128 S132 S123 75(6) .
C133 S132 S123 97(5) .
C132 S132 S123 36(4) .
O125 O134 S132 66(10) .
O137 S135 C136 137(5) .
O137 S135 C135 114(4) .
C136 S135 C135 100(4) .
O140 S138 C139 106(4) .
O140 S138 C138 101(4) .
C139 S138 C138 94(4) .
O153 O148 O142 106(4) .
O153 O148 O155 22(3) .
O142 O148 O155 126(4) .
O154 O150 O144 91(6) .
O155 O153 O148 113(8) .
O153 O155 O148 44(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.39(3) .
C1 C17 1.40(3) .
C1 C16 1.48(3) .
C2 C3 1.40(3) .
C3 C19 1.41(3) .
C3 C4 1.53(3) .
C4 C5 1.47(3) .
C4 C41 1.54(3) .
C5 C6 1.39(3) .
C5 C23 1.41(3) .
C6 C7 1.41(3) .
C7 C25 1.39(3) .
C7 C8 1.48(3) .
C8 C9 1.48(3) .
C8 C49 1.55(3) .
C9 C10 1.37(3) .
C9 C29 1.42(3) .
C10 C11 1.38(3) .
C11 C31 1.38(3) .
C11 C12 1.52(3) .
C12 C13 1.56(3) .
C12 C57 1.58(3) .
C13 C35 1.36(3) .
C13 C14 1.40(3) .
C14 C15 1.40(3) .
C15 C37 1.42(3) .
C15 C16 1.47(3) .
C16 C65 1.52(3) .
C17 C18 1.35(3) .
C17 O40 1.41(2) .
C18 C19 1.38(3) .
C19 O20 1.39(2) .
O20 C21 1.42(2) .
C21 O22 1.46(2) .
C21 C73 1.51(3) .
O22 C23 1.40(3) .
C23 C24 1.35(3) .
C24 C25 1.39(3) .
C25 O26 1.39(3) .
O26 C27 1.38(3) .
C27 O28 1.42(3) .
C27 C82 1.50(3) .
O28 C29 1.42(3) .
C29 C30 1.39(3) .
C30 C31 1.37(3) .
C31 O32 1.39(3) .
O32 C33 1.47(3) .
C33 O34 1.43(3) .
C33 C91 1.48(3) .
O34 C35 1.37(3) .
C35 C36 1.42(3) .
C36 C37 1.36(3) .
C37 O38 1.41(2) .
O38 C39 1.40(2) .
C39 O40 1.45(2) .
C39 C99 1.52(3) .
C41 C42 1.52(3) .
C42 C43 1.50(3) .
C43 C48 1.36(3) .
C43 C44 1.42(3) .
C44 C45 1.39(3) .
C45 C46 1.32(3) .
C46 C47 1.40(3) .
C47 C48 1.40(3) .
C49 C50 1.54(3) .
C50 C51 1.52(3) .
C51 C56 1.36(3) .
C51 C52 1.38(3) .
C52 C53 1.37(3) .
C53 C54 1.34(3) .
C54 C55 1.37(3) .
C55 C56 1.37(3) .
C57 C58 1.50(3) .
C58 C59 1.51(3) .
C59 C60 1.35(3) .
C59 C64 1.37(3) .
C60 C61 1.38(3) .
C61 C62 1.40(3) .
C62 C63 1.38(3) .
C63 C64 1.40(3) .
C65 C66 1.50(3) .
C66 C67 1.49(3) .
C67 C68 1.38(3) .
C67 C72 1.40(3) .
C68 C69 1.45(3) .
C69 C70 1.38(3) .
C70 C71 1.35(3) .
C71 C72 1.40(3) .
C73 C78 1.35(3) .
C73 C74 1.36(3) .
C74 C75 1.36(3) .
C75 C76 1.34(3) .
C76 C77 1.39(3) .
C76 C79 1.52(3) .
C77 C78 1.41(3) .
C79 O80 1.42(3) .
O80 C81 1.42(3) .
C81 O98 1.41(3) .
C82 C87 1.34(4) .
C82 C83 1.33(3) .
C83 C84 1.39(3) .
C84 C85 1.35(4) .
C85 C86 1.37(4) .
C85 C88 1.49(4) .
C86 C87 1.41(3) .
C88 O89 1.45(3) .
O89 C90 1.25(3) .
C90 O106 1.66(4) .
C91 C92 1.36(3) .
C91 C96 1.42(3) .
C92 C93 1.35(3) .
C93 C94 1.37(3) .
C94 C95 1.37(3) .
C94 C97 1.52(3) 3_776
C95 C96 1.35(3) .
C97 O98 1.47(3) .
C97 C94 1.52(3) 3_776
C99 C104 1.35(3) .
C99 C100 1.38(3) .
C100 C101 1.40(3) .
C101 C102 1.38(3) .
C102 C103 1.33(3) .
C102 C105 1.64(4) 3_776
C103 C104 1.39(3) .
C105 O106 1.41(3) .
C105 C102 1.64(4) 3_776
S111 C111 1.60(2) .
S111 C112 1.61(2) .
S111 O113 1.707(18) .
S114 O116 1.568(16) .
S114 C114 1.75(2) .
S114 C115 1.78(2) .
S117 O119 1.53(3) .
S117 C117 1.64(3) .
S117 C118 1.65(3) .
S120 O122 1.54(3) .
S120 C120 1.69(3) .
S120 C121 1.70(3) .
S123 O125 1.61(3) .
S123 C124 1.67(3) .
S123 C123 1.68(3) .
S123 S132 2.44(8) .
O125 O134 0.93(12) .
O125 S132 1.47(15) .
S126 O128 1.60(3) .
S126 C127 1.68(3) .
S126 C126 1.70(3) .
O128 S132 1.62(12) .
S129 O131 1.63(3) .
S129 C129 1.68(3) .
S129 C130 1.70(3) .
S132 O134 1.57(3) .
S132 C133 1.67(3) .
S132 C132 1.71(3) .
S135 O137 1.56(3) .
S135 C136 1.65(3) .
S135 C135 1.67(3) .
S138 O140 1.61(3) .
S138 C139 1.69(3) .
S138 C138 1.70(3) .
O141 O145 1.29(11) .
O142 O148 1.83(7) .
O143 O151 0.95(11) .
O144 O150 1.40(8) .
O147 O152 1.46(12) .
O148 O153 1.34(6) .
O148 O155 1.76(8) .
O150 O154 1.31(8) .
O153 O155 0.73(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C17 C1 C2 C3 2(4) . .
C16 C1 C2 C3 178(2) . .
C1 C2 C3 C19 -1(4) . .
C1 C2 C3 C4 -176(2) . .
C2 C3 C4 C5 90(3) . .
C19 C3 C4 C5 -84(3) . .
C2 C3 C4 C41 -37(3) . .
C19 C3 C4 C41 148(2) . .
C3 C4 C5 C6 -92(3) . .
C41 C4 C5 C6 34(3) . .
C3 C4 C5 C23 80(3) . .
C41 C4 C5 C23 -154(2) . .
C23 C5 C6 C7 8(3) . .
C4 C5 C6 C7 -180(2) . .
C5 C6 C7 C25 -7(4) . .
C5 C6 C7 C8 178(2) . .
C25 C7 C8 C9 -84(3) . .
C6 C7 C8 C9 90(3) . .
C25 C7 C8 C49 148(2) . .
C6 C7 C8 C49 -37(3) . .
C7 C8 C9 C10 -90(3) . .
C49 C8 C9 C10 37(3) . .
C7 C8 C9 C29 85(3) . .
C49 C8 C9 C29 -147(2) . .
C29 C9 C10 C11 -1(3) . .
C8 C9 C10 C11 175(2) . .
C9 C10 C11 C31 -2(3) . .
C9 C10 C11 C12 -177(2) . .
C10 C11 C12 C13 90(3) . .
C31 C11 C12 C13 -85(3) . .
C10 C11 C12 C57 -34(3) . .
C31 C11 C12 C57 151(2) . .
C11 C12 C13 C35 86(3) . .
C57 C12 C13 C35 -147(2) . .
C11 C12 C13 C14 -88(3) . .
C57 C12 C13 C14 38(3) . .
C35 C13 C14 C15 2(4) . .
C12 C13 C14 C15 177(2) . .
C13 C14 C15 C37 -1(3) . .
C13 C14 C15 C16 -175(2) . .
C2 C1 C16 C15 -91(3) . .
C17 C1 C16 C15 85(3) . .
C2 C1 C16 C65 41(3) . .
C17 C1 C16 C65 -143(2) . .
C14 C15 C16 C1 92(3) . .
C37 C15 C16 C1 -81(3) . .
C14 C15 C16 C65 -38(3) . .
C37 C15 C16 C65 148(2) . .
C2 C1 C17 C18 0(3) . .
C16 C1 C17 C18 -176(2) . .
C2 C1 C17 O40 178(2) . .
C16 C1 C17 O40 2(4) . .
C1 C17 C18 C19 -4(4) . .
O40 C17 C18 C19 178(2) . .
C17 C18 C19 O20 -177(2) . .
C17 C18 C19 C3 5(4) . .
C2 C3 C19 O20 179(2) . .
C4 C3 C19 O20 -6(4) . .
C2 C3 C19 C18 -3(4) . .
C4 C3 C19 C18 172(2) . .
C18 C19 O20 C21 -96(3) . .
C3 C19 O20 C21 82(3) . .
C19 O20 C21 O22 -92(2) . .
C19 O20 C21 C73 151(2) . .
O20 C21 O22 C23 95(2) . .
C73 C21 O22 C23 -146(2) . .
C21 O22 C23 C24 101(3) . .
C21 O22 C23 C5 -86(3) . .
C6 C5 C23 C24 -5(4) . .
C4 C5 C23 C24 -178(2) . .
C6 C5 C23 O22 -178(2) . .
C4 C5 C23 O22 10(3) . .
O22 C23 C24 C25 175(2) . .
C5 C23 C24 C25 3(4) . .
C6 C7 C25 O26 176(2) . .
C8 C7 C25 O26 -9(4) . .
C6 C7 C25 C24 4(4) . .
C8 C7 C25 C24 179(2) . .
C23 C24 C25 O26 -174(2) . .
C23 C24 C25 C7 -2(4) . .
C7 C25 O26 C27 85(3) . .
C24 C25 O26 C27 -104(3) . .
C25 O26 C27 O28 -89(2) . .
C25 O26 C27 C82 156(2) . .
O26 C27 O28 C29 89(3) . .
C82 C27 O28 C29 -153(2) . .
C27 O28 C29 C30 97(3) . .
C27 O28 C29 C9 -83(3) . .
C10 C9 C29 C30 2(3) . .
C8 C9 C29 C30 -174(2) . .
C10 C9 C29 O28 -178.1(19) . .
C8 C9 C29 O28 6(3) . .
O28 C29 C30 C31 179(2) . .
C9 C29 C30 C31 -1(3) . .
C29 C30 C31 O32 -177.5(19) . .
C29 C30 C31 C11 -1(4) . .
C10 C11 C31 C30 3(3) . .
C12 C11 C31 C30 178(2) . .
C10 C11 C31 O32 179(2) . .
C12 C11 C31 O32 -6(3) . .
C30 C31 O32 C33 -102(2) . .
C11 C31 O32 C33 82(3) . .
C31 O32 C33 O34 -95(2) . .
C31 O32 C33 C91 148(2) . .
O32 C33 O34 C35 97(2) . .
C91 C33 O34 C35 -148(2) . .
C14 C13 C35 O34 -178(2) . .
C12 C13 C35 O34 7(3) . .
C14 C13 C35 C36 -3(3) . .
C12 C13 C35 C36 -177.9(19) . .
C33 O34 C35 C13 -85(3) . .
C33 O34 C35 C36 99(2) . .
C13 C35 C36 C37 3(4) . .
O34 C35 C36 C37 179(2) . .
C35 C36 C37 O38 179.8(19) . .
C35 C36 C37 C15 -3(4) . .
C14 C15 C37 C36 1(3) . .
C16 C15 C37 C36 175(2) . .
C14 C15 C37 O38 179.1(18) . .
C16 C15 C37 O38 -7(3) . .
C36 C37 O38 C39 -95(3) . .
C15 C37 O38 C39 88(2) . .
C37 O38 C39 O40 -101(2) . .
C37 O38 C39 C99 137(2) . .
C18 C17 O40 C39 102(3) . .
C1 C17 O40 C39 -76(3) . .
O38 C39 O40 C17 93(2) . .
C99 C39 O40 C17 -146.5(19) . .
C5 C4 C41 C42 61(3) . .
C3 C4 C41 C42 -174(2) . .
C4 C41 C42 C43 -167(2) . .
C41 C42 C43 C48 -61(3) . .
C41 C42 C43 C44 120(3) . .
C48 C43 C44 C45 2(4) . .
C42 C43 C44 C45 -179(2) . .
C43 C44 C45 C46 -3(5) . .
C44 C45 C46 C47 3(5) . .
C45 C46 C47 C48 -1(4) . .
C44 C43 C48 C47 0(4) . .
C42 C43 C48 C47 -179(2) . .
C46 C47 C48 C43 -1(4) . .
C9 C8 C49 C50 67(3) . .
C7 C8 C49 C50 -168(2) . .
C8 C49 C50 C51 -178(2) . .
C49 C50 C51 C56 -60(3) . .
C49 C50 C51 C52 121(2) . .
C56 C51 C52 C53 1(4) . .
C50 C51 C52 C53 -180(2) . .
C51 C52 C53 C54 0(4) . .
C52 C53 C54 C55 -2(4) . .
C53 C54 C55 C56 3(4) . .
C52 C51 C56 C55 0(4) . .
C50 C51 C56 C55 -180(2) . .
C54 C55 C56 C51 -2(4) . .
C11 C12 C57 C58 -68(3) . .
C13 C12 C57 C58 168(2) . .
C12 C57 C58 C59 -177(2) . .
C57 C58 C59 C60 -160(3) . .
C57 C58 C59 C64 20(4) . .
C64 C59 C60 C61 2(5) . .
C58 C59 C60 C61 -178(3) . .
C59 C60 C61 C62 -5(5) . .
C60 C61 C62 C63 5(5) . .
C61 C62 C63 C64 -2(5) . .
C60 C59 C64 C63 1(4) . .
C58 C59 C64 C63 -179(3) . .
C62 C63 C64 C59 -1(5) . .
C1 C16 C65 C66 57(3) . .
C15 C16 C65 C66 -173(2) . .
C16 C65 C66 C67 -174(2) . .
C65 C66 C67 C68 88(3) . .
C65 C66 C67 C72 -90(3) . .
C72 C67 C68 C69 -3(4) . .
C66 C67 C68 C69 179(2) . .
C67 C68 C69 C70 2(4) . .
C68 C69 C70 C71 -1(4) . .
C69 C70 C71 C72 1(4) . .
C68 C67 C72 C71 3(4) . .
C66 C67 C72 C71 -179(2) . .
C70 C71 C72 C67 -2(4) . .
O20 C21 C73 C78 153(2) . .
O22 C21 C73 C78 33(4) . .
O20 C21 C73 C74 -33(4) . .
O22 C21 C73 C74 -153(3) . .
C78 C73 C74 C75 -1(4) . .
C21 C73 C74 C75 -175(3) . .
C73 C74 C75 C76 5(5) . .
C74 C75 C76 C77 -8(5) . .
C74 C75 C76 C79 176(3) . .
C75 C76 C77 C78 6(4) . .
C79 C76 C77 C78 -177(2) . .
C74 C73 C78 C77 0(4) . .
C21 C73 C78 C77 174(2) . .
C76 C77 C78 C73 -3(4) . .
C75 C76 C79 O80 -70(4) . .
C77 C76 C79 O80 114(3) . .
C76 C79 O80 C81 -48(3) . .
C79 O80 C81 O98 -55(3) . .
O26 C27 C82 C87 -155(3) . .
O28 C27 C82 C87 84(3) . .
O26 C27 C82 C83 31(4) . .
O28 C27 C82 C83 -90(4) . .
C87 C82 C83 C84 -2(5) . .
C27 C82 C83 C84 172(3) . .
C82 C83 C84 C85 -5(6) . .
C83 C84 C85 C86 7(6) . .
C83 C84 C85 C88 -171(3) . .
C84 C85 C86 C87 -3(5) . .
C88 C85 C86 C87 176(3) . .
C83 C82 C87 C86 6(5) . .
C27 C82 C87 C86 -168(3) . .
C85 C86 C87 C82 -4(6) . .
C84 C85 C88 O89 -55(5) . .
C86 C85 C88 O89 127(4) . .
C85 C88 O89 C90 -47(4) . .
C88 O89 C90 O106 -76(3) . .
O34 C33 C91 C92 -52(3) . .
O32 C33 C91 C92 65(3) . .
O34 C33 C91 C96 126(2) . .
O32 C33 C91 C96 -117(2) . .
C96 C91 C92 C93 1(4) . .
C33 C91 C92 C93 178(2) . .
C91 C92 C93 C94 -3(4) . .
C92 C93 C94 C95 2(4) . .
C92 C93 C94 C97 -177(2) . 3_776
C93 C94 C95 C96 2(4) . .
C97 C94 C95 C96 180(3) 3_776 .
C94 C95 C96 C91 -4(4) . .
C92 C91 C96 C95 3(4) . .
C33 C91 C96 C95 -175(3) . .
O80 C81 O98 C97 -73(3) . .
C94 C97 O98 C81 -79(3) 3_776 .
O38 C39 C99 C104 -9(4) . .
O40 C39 C99 C104 -130(3) . .
O38 C39 C99 C100 175(2) . .
O40 C39 C99 C100 54(3) . .
C104 C99 C100 C101 -4(4) . .
C39 C99 C100 C101 172(2) . .
C99 C100 C101 C102 4(4) . .
C100 C101 C102 C103 -2(5) . .
C100 C101 C102 C105 -175(3) . 3_776
C101 C102 C103 C104 2(5) . .
C105 C102 C103 C104 176(3) 3_776 .
C100 C99 C104 C103 4(4) . .
C39 C99 C104 C103 -173(3) . .
C102 C103 C104 C99 -3(5) . .
C102 C105 O106 C90 -169(3) 3_776 .
O89 C90 O106 C105 -39(4) . .
C124 S123 O125 O134 -10(32) . .
C123 S123 O125 O134 -117(31) . .
S132 S123 O125 O134 -91(28) . .
C124 S123 O125 S132 81(11) . .
C123 S123 O125 S132 -27(12) . .
C127 S126 O128 S132 89(23) . .
C126 S126 O128 S132 -14(23) . .
S123 O125 S132 O134 -149(16) . .
O134 O125 S132 O128 -167(10) . .
S123 O125 S132 O128 44(10) . .
O134 O125 S132 C133 -127(9) . .
S123 O125 S132 C133 84(9) . .
O134 O125 S132 C132 142(11) . .
S123 O125 S132 C132 -7(7) . .
O134 O125 S132 S123 149(16) . .
S126 O128 S132 O125 11(22) . .
S126 O128 S132 O134 -1(26) . .
S126 O128 S132 C133 -84(20) . .
S126 O128 S132 C132 73(19) . .
S126 O128 S132 S123 38(18) . .
C124 S123 S132 O125 -108(9) . .
C123 S123 S132 O125 155(11) . .
O125 S123 S132 O134 19(10) . .
C124 S123 S132 O134 -89(7) . .
C123 S123 S132 O134 173(8) . .
O125 S123 S132 O128 -136(11) . .
C124 S123 S132 O128 116(8) . .
C123 S123 S132 O128 19(9) . .
O125 S123 S132 C133 -104(10) . .
C124 S123 S132 C133 148(7) . .
C123 S123 S132 C133 51(8) . .
O125 S123 S132 C132 169(12) . .
C124 S123 S132 C132 61(8) . .
C123 S123 S132 C132 -37(9) . .
S123 O125 O134 S132 98(28) . .
O128 S132 O134 O125 19(15) . .
C133 S132 O134 O125 66(12) . .
C132 S132 O134 O125 -38(11) . .
S123 S132 O134 O125 -20(10) . .
O142 O148 O153 O155 -155(7) . .
O142 O148 O155 O153 30(9) . .
