#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319253.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_4319253
loop_
_publ_author_name
'Alexander Bilyk'
'Annegret K. Hall'
'Jack M. Harrowfield'
'M. Wais Hosseini'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
   Department of Chemistry
   University of Western Australia
   Nedlands
   Western Australia 6907
   Australia
;
_publ_contact_author_email       bws@crystal.uwa.edu.au
_publ_contact_author_fax         (+61)_08_9380_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08-9380_3481
_publ_section_title
;
 Systematic Structural Coordination Chemistry of
 p-tert-Butyltetrathiacalix[4]arene: 1. Group 1 Elements and Congeners
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              672
_journal_page_last               686
_journal_paper_doi               10.1021/ic001008c
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C46 H62 N O4 S4'
_chemical_formula_weight         821.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.402(3)
_cell_angle_beta                 100.973(3)
_cell_angle_gamma                110.412(3)
_cell_formula_units_Z            2
_cell_length_a                   12.062(3)
_cell_length_b                   13.240(3)
_cell_length_c                   16.225(4)
_cell_measurement_reflns_used    6784
_cell_measurement_temperature    153
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.8
_cell_volume                     2206.1(9)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      153
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .061
_diffrn_reflns_av_sigmaI/netI    .114
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25220
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .258
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
 ?                        
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       prism
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.1
_refine_diff_density_min         -1.104
_refine_ls_goodness_of_fit_all   1.514
_refine_ls_goodness_of_fit_ref   2.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     532
_refine_ls_number_reflns         6922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .137
_refine_ls_R_factor_gt           .089
_refine_ls_shift/su_max          .064
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .106
_refine_ls_wR_factor_ref         .103
_reflns_d_resolution_high        .73
_reflns_d_resolution_low         14.696
_reflns_Friedel_coverage         0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              21
_reflns_limit_l_min              -21
_reflns_number_gt                6922
_reflns_number_total             10668
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            ic001008c_07.cif
_cod_data_source_block           ltet3n
_cod_original_sg_symbol_Hall     -p_1
_cod_original_formula_sum        'C46 H62 N1 O4 S4'
_cod_database_code               4319253
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O11 .2103(3) .1588(3) .24113(19) .0255(13) Uani ? ? 1.00000 ? ?
C11 .2389(4) .2322(4) .3258(3) .0223(18) Uani ? ? 1.00000 ? ?
C12 .3028(5) .2164(4) .4009(3) .0241(18) Uani ? ? 1.00000 ? ?
C13 .3321(5) .2922(4) .4889(3) .0265(19) Uani ? ? 1.00000 ? ?
C14 .3012(5) .3854(4) .5090(3) .0247(18) Uani ? ? 1.00000 ? ?
C141 .3379(5) .4685(5) .6073(3) .028(2) Uani ? ? 1.00000 ? ?
C142 .4791(6) .5395(6) .6432(4) .057(3) Uani ? ? 1.00000 ? ?
C143 .2735(6) .5500(5) .6155(3) .038(2) Uani ? ? 1.00000 ? ?
C144 .2974(6) .3957(5) .6647(3) .042(2) Uani ? ? 1.00000 ? ?
C15 .2398(4) .4022(4) .4355(3) .0218(17) Uani ? ? 1.00000 ? ?
C16 .2100(4) .3277(4) .3458(3) .0220(17) Uani ? ? 1.00000 ? ?
S1 .12300(12) .35239(11) .25831(7) .0245(5) Uani ? ? 1.00000 ? ?
O21 .3668(3) .0799(3) .2011(2) .0285(14) Uani ? ? 1.00000 ? ?
C21 .4702(5) .1043(4) .2668(3) .0238(18) Uani ? ? 1.00000 ? ?
C22 .5777(5) .1102(4) .2450(3) .0234(18) Uani ? ? 1.00000 ? ?
C23 .6866(5) .1373(4) .3118(3) .028(2) Uani ? ? 1.00000 ? ?
C24 .6912(5) .1589(5) .4023(3) .032(2) Uani ? ? 1.00000 ? ?
C241 .8132(6) .1881(6) .4740(4) .043(2) Uani ? ? 1.00000 ? ?
C242 .7996(8) .2120(9) .5701(5) .048(4) Uani ? ? .722(12) ? ?
C243 .8321(10) .0713(9) .4530(6) .056(4) Uani ? ? .722(12) ? ?
C244 .9184(10) .2776(14) .4692(9) .082(7) Uani ? ? .722(12) ? ?
C242' .856(3) .326(3) .5461(16) .082(14) Uani ? ? .278(12) ? ?
C243' .798(2) .118(3) .520(2) .071(16) Uani ? ? .278(12) ? ?
C244' .933(3) .206(4) .437(2) .084(16) Uani ? ? .278(12) ? ?
C25 .5817(5) .1493(5) .4224(3) .031(2) Uani ? ? 1.00000 ? ?
C26 .4716(5) .1218(4) .3564(3) .0238(18) Uani ? ? 1.00000 ? ?
S2 .33224(13) .09061(12) .38510(8) .0289(5) Uani ? ? 1.00000 ? ?
O31 .3726(3) .1294(3) .0477(2) .0295(14) Uani ? ? 1.00000 ? ?
C31 .4873(4) .2132(4) .0723(3) .0217(17) Uani ? ? 1.00000 ? ?
C32 .5064(5) .3172(4) .0583(3) .0218(17) Uani ? ? 1.00000 ? ?
C33 .6259(4) .4002(4) .0770(3) .0232(18) Uani ? ? 1.00000 ? ?
C34 .7328(5) .3862(4) .1114(3) .0235(18) Uani ? ? 1.00000 ? ?
C341 .8647(5) .4719(5) .1274(3) .029(2) Uani ? ? 1.00000 ? ?
C342 .9398(5) .5283(5) .2293(4) .043(2) Uani ? ? 1.00000 ? ?
C343 .8654(6) .5674(6) .0925(5) .055(3) Uani ? ? 1.00000 ? ?
C344 .9324(5) .4097(5) .0777(3) .037(2) Uani ? ? 1.00000 ? ?
C35 .7129(5) .2858(4) .1299(3) .0235(18) Uani ? ? 1.00000 ? ?
C36 .5954(5) .2016(4) .1116(3) .0224(18) Uani ? ? 1.00000 ? ?
S3 .57609(13) .07098(11) .13025(8) .0270(5) Uani ? ? 1.00000 ? ?
O41 .2174(4) .2402(3) .1126(2) .0266(14) Uani ? ? 1.00000 ? ?
C41 .2638(4) .3565(4) .1416(3) .0200(17) Uani ? ? 1.00000 ? ?
C42 .2344(4) .4229(4) .2115(3) .0220(17) Uani ? ? 1.00000 ? ?
C43 .2841(5) .5431(4) .2383(3) .0263(19) Uani ? ? 1.00000 ? ?
C44 .3632(5) .6030(4) .1993(3) .0259(18) Uani ? ? 1.00000 ? ?
C441 .4108(5) .7347(5) .2275(3) .032(2) Uani ? ? 1.00000 ? ?
C442 .2987(7) .7635(6) .2073(5) .078(4) Uani ? ? 1.00000 ? ?
C443 .4993(10) .7828(6) .1805(6) .093(5) Uani ? ? 1.00000 ? ?
C444 .4795(7) .7966(5) .3295(4) .059(3) Uani ? ? 1.00000 ? ?
C45 .3923(5) .5361(4) .1308(3) .0247(19) Uani ? ? 1.00000 ? ?
C46 .3438(4) .4158(4) .1019(3) .0221(17) Uani ? ? 1.00000 ? ?
S4 .37569(11) .33750(11) .00712(7) .0231(5) Uani ? ? 1.00000 ? ?
N0 -.0233(5) -.0182(5) .1759(3) .054(2) Uani ? ? 1.00000 ? ?
C011 -.0183(7) -.0320(6) .2675(4) .059(3) Uani ? ? 1.00000 ? ?
C012 -.1326(10) -.1296(8) .2643(6) .110(5) Uani ? ? 1.00000 ? ?
C021 -.0354(7) -.1193(6) .1046(4) .065(3) Uani ? ? 1.00000 ? ?
C022 .0758(7) -.1422(6) .1224(5) .066(3) Uani ? ? 1.00000 ? ?
C031 -.1277(6) .0231(6) .1500(4) .053(3) Uani ? ? 1.00000 ? ?
C032 -.1132(7) .0640(7) .0729(5) .069(4) Uani ? ? 1.00000 ? ?
H13 .37502 .27963 .53761 .07000 Uiso ? ? 1.00000 ? ?
H142a .50201 .59303 .70375 .19300 Uiso ? ? 1.00000 ? ?
H142b .50257 .58214 .60610 .19300 Uiso ? ? 1.00000 ? ?
H142c .51865 .48966 .64219 .19300 Uiso ? ? 1.00000 ? ?
H143a .30104 .60155 .67760 .14400 Uiso ? ? 1.00000 ? ?
H143b .18619 .50627 .59583 .14400 Uiso ? ? 1.00000 ? ?
H143c .29554 .59486 .57980 .14400 Uiso ? ? 1.00000 ? ?
H144a .31097 .44587 .72430 .16500 Uiso ? ? 1.00000 ? ?
H144b .34439 .35156 .66782 .16500 Uiso ? ? 1.00000 ? ?
H144c .21088 .34414 .63733 .16500 Uiso ? ? 1.00000 ? ?
H15 .21690 .46561 .44584 .06600 Uiso ? ? 1.00000 ? ?
H21 .308(5) .102(5) .228(4) .041(16) Uiso ? ? 1.00000 ? ?
H23 .76009 .14082 .29593 .03800 Uiso ? ? 1.00000 ? ?
H242a .87558 .23008 .61308 .06600 Uiso ? ? .722(12) ? ?
H242b .73520 .14431 .56928 .06600 Uiso ? ? .722(12) ? ?
H242c .77711 .27531 .58612 .06600 Uiso ? ? .722(12) ? ?
H243a .90817 .08612 .49556 .08400 Uiso ? ? .722(12) ? ?
H243b .83707 .04655 .39354 .08400 Uiso ? ? .722(12) ? ?
H243c .76442 .01343 .45829 .08400 Uiso ? ? .722(12) ? ?
H244a .98871 .29879 .51814 .12000 Uiso ? ? .722(12) ? ?
H244b .89807 .34658 .48092 .12000 Uiso ? ? .722(12) ? ?
H244c .92726 .25717 .41430 .12000 Uiso ? ? .722(12) ? ?
H242'a .93434 .35269 .58883 .10400 Uiso ? ? .278(12) ? ?
H242'b .79513 .33028 .56992 .10400 Uiso ? ? .278(12) ? ?
H242'c .86768 .37464 .50852 .10400 Uiso ? ? .278(12) ? ?
H243'a .87649 .14278 .56418 .12600 Uiso ? ? .278(12) ? ?
H243'b .76625 .04148 .48204 .12600 Uiso ? ? .278(12) ? ?
H243'c .74075 .12983 .55274 .12600 Uiso ? ? .278(12) ? ?
H244'a .99554 .21963 .48473 .11000 Uiso ? ? .278(12) ? ?
H244'b .94382 .27237 .42077 .11000 Uiso ? ? .278(12) ? ?
H244'c .90664 .13951 .38641 .11000 Uiso ? ? .278(12) ? ?
H25 .58333 .16151 .48290 .07500 Uiso ? ? 1.00000 ? ?
H33 .63432 .46827 .06493 .06500 Uiso ? ? 1.00000 ? ?
H342a 1.02045 .58538 .23941 .14100 Uiso ? ? 1.00000 ? ?
H342b .94670 .47098 .25104 .14100 Uiso ? ? 1.00000 ? ?
H342c .89692 .56573 .26171 .14100 Uiso ? ? 1.00000 ? ?
H343a .81951 .53520 .03056 .17300 Uiso ? ? 1.00000 ? ?
H343b .94965 .61854 .10226 .17300 Uiso ? ? 1.00000 ? ?
H343c .82938 .61179 .12618 .17300 Uiso ? ? 1.00000 ? ?
H344a 1.01381 .46378 .08708 .12800 Uiso ? ? 1.00000 ? ?
H344b .88689 .37189 .01503 .12800 Uiso ? ? 1.00000 ? ?
H344c .93798 .35230 .10158 .12800 Uiso ? ? 1.00000 ? ?
H35 .78260 .27412 .15524 .06900 Uiso ? ? 1.00000 ? ?
H41 .188(9) .204(8) .135(6) .12(4) Uiso ? ? 1.00000 ? ?
H43 .26190 .58550 .28510 .06900 Uiso ? ? 1.00000 ? ?
H442a .32698 .84511 .22242 .27800 Uiso ? ? 1.00000 ? ?
H442b .24747 .74108 .24362 .27800 Uiso ? ? 1.00000 ? ?
H442c .25024 .72298 .14543 .27800 Uiso ? ? 1.00000 ? ?
H443a .52456 .86493 .19944 .30500 Uiso ? ? 1.00000 ? ?
H443b .45732 .74788 .11625 .30500 Uiso ? ? 1.00000 ? ?
H443c .56980 .76767 .19374 .30500 Uiso ? ? 1.00000 ? ?
H444a .50797 .87848 .34589 .20200 Uiso ? ? 1.00000 ? ?
H444b .54818 .77915 .34555 .20200 Uiso ? ? 1.00000 ? ?
H444c .42341 .77169 .36181 .20200 Uiso ? ? 1.00000 ? ?
H45 .44702 .57360 .10281 .06700 Uiso ? ? 1.00000 ? ?
H0 .06591 .03955 .19497 .16000 Uiso ? ? 1.00000 ? ?
H011a -.00380 .03850 .31357 .07800 Uiso ? ? 1.00000 ? ?
H011b .05285 -.04978 .28664 .07800 Uiso ? ? 1.00000 ? ?
H012a -.12217 -.13949 .32121 .15000 Uiso ? ? 1.00000 ? ?
H012b -.15052 -.19997 .21777 .15000 Uiso ? ? 1.00000 ? ?
H012c -.20211 -.10988 .25313 .15000 Uiso ? ? 1.00000 ? ?
H021a -.05310 -.11309 .04752 .07700 Uiso ? ? 1.00000 ? ?
H021b -.10566 -.18783 .10139 .07700 Uiso ? ? 1.00000 ? ?
H022a .06080 -.21627 .07877 .09800 Uiso ? ? 1.00000 ? ?
H022b .10006 -.14088 .18097 .09800 Uiso ? ? 1.00000 ? ?
H022c .14277 -.08321 .11466 .09800 Uiso ? ? 1.00000 ? ?
H031a -.12391 .08383 .20088 .06900 Uiso ? ? 1.00000 ? ?
H031b -.20945 -.04123 .13021 .06900 Uiso ? ? 1.00000 ? ?
H032a -.17566 .08912 .05418 .10000 Uiso ? ? 1.00000 ? ?
H032b -.11605 .00491 .02200 .10000 Uiso ? ? 1.00000 ? ?
H032c -.03257 .13043 .09261 .10000 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 92 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 126 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 2 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 8 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
S ? 0 8 .11 .124 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O11 C11 C12 . . . 120.6(5) ?
O11 C11 C16 . . . 122.9(5) ?
C12 C11 C16 . . . 116.5(4) ?
C11 C12 C13 . . . 120.7(6) ?
C11 C12 S2 . . . 120.8(3) ?
C13 C12 S2 . . . 118.2(5) ?
C12 C13 C14 . . . 122.9(5) ?
C12 C13 H13 . . . 118.8(6) ?
C14 C13 H13 . . . 118.3(4) ?
C13 C14 C141 . . . 121.2(5) ?
C13 C14 C15 . . . 116.7(4) ?
C141 C14 C15 . . . 122.1(5) ?
C14 C141 C142 . . . 108.7(5) ?
C14 C141 C143 . . . 112.3(5) ?
C14 C141 C144 . . . 108.7(4) ?
C142 C141 C143 . . . 109.8(5) ?
C142 C141 C144 . . . 109.8(5) ?
C143 C141 C144 . . . 107.5(5) ?
C141 C142 H142a . . . 108.9(6) ?
C141 C142 H142b . . . 108.7(6) ?
C141 C142 H142c . . . 109.8(6) ?
H142a C142 H142b . . . 108.9(7) ?
H142a C142 H142c . . . 110.1(7) ?
H142b C142 H142c . . . 110.4(7) ?
C141 C143 H143a . . . 109.2(6) ?
C141 C143 H143b . . . 109.8(5) ?
C141 C143 H143c . . . 109.3(6) ?
H143a C143 H143b . . . 109.5(7) ?
H143a C143 H143c . . . 108.9(5) ?
H143b C143 H143c . . . 110.1(6) ?
C141 C144 H144a . . . 109.9(6) ?
C141 C144 H144b . . . 109.7(6) ?
C141 C144 H144c . . . 109.4(5) ?
H144a C144 H144b . . . 109.4(6) ?
H144a C144 H144c . . . 109.2(7) ?
H144b C144 H144c . . . 109.2(6) ?
C14 C15 C16 . . . 121.7(5) ?
C14 C15 H15 . . . 119.9(4) ?
C16 C15 H15 . . . 118.5(5) ?
C11 C16 C15 . . . 121.5(5) ?
C11 C16 S1 . . . 120.8(3) ?
C15 C16 S1 . . . 117.5(5) ?
C16 S1 C42 . . . 105.0(2) ?
C21 O21 H21 . . . 110(3) ?
O21 C21 C22 . . . 119.3(4) ?
O21 C21 C26 . . . 121.6(5) ?
C22 C21 C26 . . . 119.1(5) ?
C21 C22 C23 . . . 120.4(5) ?
C21 C22 S3 . . . 121.0(4) ?
C23 C22 S3 . . . 118.3(5) ?
C22 C23 C24 . . . 121.4(6) ?
C22 C23 H23 . . . 119.7(5) ?
C24 C23 H23 . . . 118.9(5) ?
C23 C24 C241 . . . 119.7(6) ?
C23 C24 C25 . . . 117.3(5) ?
C241 C24 C25 . . . 122.9(5) ?
C24 C241 C242 . . . 111.6(6) ?
C24 C241 C243 . . . 106.4(5) ?
C24 C241 C244 . . . 111.7(8) ?
C24 C241 C242' . . . 104.6(12) ?
C24 C241 C243' . . . 112.7(11) ?
C24 C241 C244' . . . 114.5(12) ?
C242 C241 C243 . . . 102.6(7) ?
C242 C241 C244 . . . 114.4(7) ?
C242 C241 C242' . . . 59.4(12) ?
C242 C241 C243' . . . 51.2(15) ?
C242 C241 C244' . . . 133.2(11) ?
C243 C241 C244 . . . 109.4(9) ?
C243 C241 C242' . . . 148.3(12) ?
C243 C241 C243' . . . 52.4(16) ?
C243 C241 C244' . . . 71.9(18) ?
C244 C241 C242' . . . 63.6(12) ?
C244 C241 C243' . . . 135.3(13) ?
C244 C241 C244' . . . 38.8(17) ?
C242' C241 C243' . . . 108.8(17) ?
C242' C241 C244' . . . 100.7(17) ?
C243' C241 C244' . . . 114(2) ?
C241 C242 C242' . . . 64.6(11) ?
C241 C242 C243' . . . 55.4(19) ?
C241 C242 H242a . . . 110.2(9) ?
C241 C242 H242b . . . 109.0(6) ?
C241 C242 H242c . . . 109.3(10) ?
C241 C242 H243'c . . . 92.0(6) ?
C242' C242 C243' . . . 118(2) ?
C242' C242 H242a . . . 94.4(12) ?
C242' C242 H242b . . . 155.7(15) ?
C242' C242 H242c . . . 56.5(14) ?
C242' C242 H243'c . . . 151.1(10) ?
C243' C242 H242a . . . 91.9(16) ?
C243' C242 H242b . . . 67.0(16) ?
C243' C242 H242c . . . 157.5(17) ?
C243' C242 H243'c . . . 48.9(15) ?
H242a C242 H242b . . . 109.6(12) ?
H242a C242 H242c . . . 109.8(7) ?
H242a C242 H243'c . . . 110.3(12) ?
H242b C242 H242c . . . 109.0(10) ?
H242b C242 H243'c . . . 18.61(19) ?
H242c C242 H243'c . . . 123.6(11) ?
C241 C243 C243' . . . 54(2) ?
C241 C243 C244' . . . 55.2(14) ?
C241 C243 H243a . . . 109.1(7) ?
C241 C243 H243b . . . 109.4(10) ?
C241 C243 H243c . . . 109.4(11) ?
C241 C243 H243'b . . . 88.9(9) ?
C243' C243 C244' . . . 101(2) ?
C243' C243 H243a . . . 89.7(14) ?
C243' C243 H243b . . . 159(2) ?
C243' C243 H243c . . . 70.1(15) ?
C243' C243 H243'b . . . 44.3(14) ?
C244' C243 H243a . . . 84.0(12) ?
C244' C243 H243b . . . 72.9(12) ?
C244' C243 H243c . . . 163.1(18) ?
C244' C243 H243'b . . . 143.2(16) ?
H243a C243 H243b . . . 109.1(12) ?
H243a C243 H243c . . . 109.6(12) ?
H243a C243 H243'b . . . 103.5(10) ?
H243b C243 H243c . . . 110.3(8) ?
H243b C243 H243'b . . . 134.0(8) ?
H243c C243 H243'b . . . 25.8(3) ?
C241 C244 C242' . . . 65.7(12) ?
C241 C244 C244' . . . 81(2) ?
C241 C244 H244a . . . 108.8(15) ?
C241 C244 H244b . . . 104.5(11) ?
C241 C244 H244c . . . 111.4(10) ?
C241 C244 H244'a . . . 91.6(11) ?
C241 C244 H244'b . . . 124.7(11) ?
C242' C244 C244' . . . 142(3) ?
C242' C244 H244a . . . 86.7(14) ?
C242' C244 H244b . . . 52.0(15) ?
C242' C244 H244c . . . 156(2) ?
C242' C244 H244'a . . . 121.5(17) ?
C242' C244 H244'b . . . 157(2) ?
C244' C244 H244a . . . 87(2) ?
C244' C244 H244b . . . 162(3) ?
C244' C244 H244c . . . 53(2) ?
C244' C244 H244'a . . . 38.6(18) ?
C244' C244 H244'b . . . 59(2) ?
H244a C244 H244b . . . 106.1(12) ?
H244a C244 H244c . . . 115.8(15) ?
H244a C244 H244'a . . . 48.9(8) ?
H244a C244 H244'b . . . 106.4(13) ?
H244b C244 H244c . . . 109.6(19) ?
H244b C244 H244'a . . . 154.2(9) ?
H244b C244 H244'b . . . 105.1(18) ?
H244c C244 H244'a . . . 82.0(12) ?
H244c C244 H244'b . . . 13.4(2) ?
H244'a C244 H244'b . . . 80.8(12) ?
C241 C242' C242 . . . 56.0(12) ?
C241 C242' C244 . . . 50.6(11) ?
C241 C242' H242c . . . 85.2(16) ?
C241 C242' H244b . . . 79.6(14) ?
C241 C242' H242'a . . . 110(3) ?
C241 C242' H242'b . . . 111(2) ?
C241 C242' H242'c . . . 105.8(18) ?
C242 C242' C244 . . . 100(2) ?
C242 C242' H242c . . . 36.1(10) ?
C242 C242' H244b . . . 135(2) ?
C242 C242' H242'a . . . 92(3) ?
C242 C242' H242'b . . . 72(2) ?
C242 C242' H242'c . . . 158.2(19) ?
C244 C242' H242c . . . 135(3) ?
C244 C242' H244b . . . 37.1(11) ?
C244 C242' H242'a . . . 86(2) ?
C244 C242' H242'b . . . 157(2) ?
C244 C242' H242'c . . . 70.7(18) ?
H242c C242' H244b . . . 158.8(17) ?
H242c C242' H242'a . . . 103(2) ?
H242c C242' H242'b . . . 36.2(12) ?
H242c C242' H242'c . . . 143(3) ?
H244b C242' H242'a . . . 96(2) ?
H244b C242' H242'b . . . 139(4) ?
H244b C242' H242'c . . . 33.6(10) ?
H242'a C242' H242'b . . . 115(3) ?
H242'a C242' H242'c . . . 107(3) ?
H242'b C242' H242'c . . . 109(4) ?
C241 C243' C242 . . . 73(2) ?
C241 C243' C243 . . . 74(2) ?
C241 C243' H242b . . . 106(3) ?
C241 C243' H243c . . . 104(2) ?
C241 C243' H243'a . . . 108(3) ?
C241 C243' H243'b . . . 111(3) ?
C241 C243' H243'c . . . 108(3) ?
C242 C243' C243 . . . 145(3) ?
C242 C243' H242b . . . 44.6(13) ?
C242 C243' H243c . . . 165(2) ?
C242 C243' H243'a . . . 85(2) ?
C242 C243' H243'b . . . 159(3) ?
C242 C243' H243'c . . . 50.5(17) ?
C243 C243' H242b . . . 164(2) ?
C243 C243' H243c . . . 41.7(11) ?
C243 C243' H243'a . . . 93(3) ?
C243 C243' H243'b . . . 50.6(17) ?
C243 C243' H243'c . . . 157(2) ?
H242b C243' H243c . . . 126(2) ?
H242b C243' H243'a . . . 102(3) ?
H242b C243' H243'b . . . 117(3) ?
H242b C243' H243'c . . . 7.0(4) ?
H243c C243' H243'a . . . 110(3) ?
H243c C243' H243'b . . . 8.9(7) ?
H243c C243' H243'c . . . 119(2) ?
H243'a C243' H243'b . . . 112(4) ?
H243'a C243' H243'c . . . 108(3) ?
H243'b C243' H243'c . . . 111(3) ?
C241 C244' C243 . . . 52.9(12) ?
C241 C244' C244 . . . 60(2) ?
C241 C244' H244a . . . 80.5(18) ?
C241 C244' H244c . . . 97(3) ?
C241 C244' H244'a . . . 104(3) ?
C241 C244' H244'b . . . 103(3) ?
C241 C244' H244'c . . . 105(2) ?
C243 C244' C244 . . . 112(3) ?
C243 C244' H244a . . . 110(2) ?
C243 C244' H244c . . . 141(3) ?
C243 C244' H244'a . . . 89(3) ?
C243 C244' H244'b . . . 151(3) ?
C243 C244' H244'c . . . 68(2) ?
C244 C244' H244a . . . 43.3(13) ?
C244 C244' H244c . . . 55(3) ?
C244 C244' H244'a . . . 95(3) ?
C244 C244' H244'b . . . 53(3) ?
C244 C244' H244'c . . . 147(4) ?
H244a C244' H244c . . . 85(3) ?
H244a C244' H244'a . . . 51.8(14) ?
H244a C244' H244'b . . . 76(2) ?
H244a C244' H244'c . . . 170(5) ?
H244c C244' H244'a . . . 126(4) ?
H244c C244' H244'b . . . 11.9(6) ?
H244c C244' H244'c . . . 103(3) ?
H244'a C244' H244'b . . . 114(3) ?
H244'a C244' H244'c . . . 118(5) ?
H244'b C244' H244'c . . . 111(4) ?
C24 C25 C26 . . . 122.2(5) ?
C24 C25 H25 . . . 117.9(5) ?
C26 C25 H25 . . . 119.9(6) ?
C21 C26 C25 . . . 119.5(5) ?
C21 C26 S2 . . . 121.4(4) ?
C25 C26 S2 . . . 118.5(4) ?
C12 S2 C26 . . . 106.2(3) ?
O31 C31 C32 . . . 120.8(5) ?
O31 C31 C36 . . . 122.4(5) ?
C32 C31 C36 . . . 116.8(4) ?
C31 C32 C33 . . . 120.8(5) ?
C31 C32 S4 . . . 119.7(3) ?
C33 C32 S4 . . . 119.3(5) ?
C32 C33 C34 . . . 122.4(5) ?
C32 C33 H33 . . . 117.9(6) ?
C34 C33 H33 . . . 119.6(4) ?
C33 C34 C341 . . . 123.8(5) ?
C33 C34 C35 . . . 116.3(4) ?
C341 C34 C35 . . . 119.9(5) ?
C34 C341 C342 . . . 110.4(5) ?
C34 C341 C343 . . . 111.7(5) ?
C34 C341 C344 . . . 110.5(4) ?
C342 C341 C343 . . . 109.0(5) ?
C342 C341 C344 . . . 107.9(5) ?
C343 C341 C344 . . . 107.2(5) ?
C341 C342 H342a . . . 110.1(6) ?
C341 C342 H342b . . . 110.3(5) ?
C341 C342 H342c . . . 108.9(6) ?
H342a C342 H342b . . . 110.0(7) ?
H342a C342 H342c . . . 108.5(6) ?
H342b C342 H342c . . . 109.0(6) ?
C341 C343 H343a . . . 110.6(6) ?
C341 C343 H343b . . . 109.5(7) ?
C341 C343 H343c . . . 108.8(7) ?
H343a C343 H343b . . . 110.0(8) ?
H343a C343 H343c . . . 109.7(8) ?
H343b C343 H343c . . . 108.2(6) ?
C341 C344 H344a . . . 110.0(5) ?
C341 C344 H344b . . . 109.9(6) ?
C341 C344 H344c . . . 108.7(5) ?
H344a C344 H344b . . . 110.4(6) ?
H344a C344 H344c . . . 109.0(6) ?
H344b C344 H344c . . . 108.8(6) ?
C34 C35 C36 . . . 122.5(5) ?
C34 C35 H35 . . . 119.2(5) ?
C36 C35 H35 . . . 118.3(6) ?
C31 C36 C35 . . . 121.0(5) ?
C31 C36 S3 . . . 118.5(3) ?
C35 C36 S3 . . . 120.4(5) ?
C22 S3 C36 . . . 102.0(2) ?
C41 O41 H41 . . . 127(7) ?
O41 C41 C42 . . . 122.3(5) ?
O41 C41 C46 . . . 119.9(5) ?
C42 C41 C46 . . . 117.9(5) ?
S1 C42 C41 . . . 120.2(4) ?
S1 C42 C43 . . . 119.6(4) ?
C41 C42 C43 . . . 119.9(5) ?
C42 C43 C44 . . . 122.8(5) ?
C42 C43 H43 . . . 118.0(5) ?
C44 C43 H43 . . . 119.2(5) ?
C43 C44 C441 . . . 121.2(5) ?
C43 C44 C45 . . . 116.6(5) ?
C441 C44 C45 . . . 122.1(5) ?
C44 C441 C442 . . . 108.7(4) ?
C44 C441 C443 . . . 112.7(5) ?
C44 C441 C444 . . . 110.5(5) ?
C442 C441 C443 . . . 110.0(7) ?
C442 C441 C444 . . . 107.4(6) ?
C443 C441 C444 . . . 107.4(5) ?
C441 C442 H442a . . . 109.7(6) ?
C441 C442 H442b . . . 109.6(8) ?
C441 C442 H442c . . . 110.4(8) ?
H442a C442 H442b . . . 108.3(9) ?
H442a C442 H442c . . . 109.9(10) ?
H442b C442 H442c . . . 108.9(7) ?
C441 C443 H443a . . . 109.2(9) ?
C441 C443 H443b . . . 109.1(7) ?
C441 C443 H443c . . . 110.9(9) ?
H443a C443 H443b . . . 108.1(10) ?
H443a C443 H443c . . . 109.9(8) ?
H443b C443 H443c . . . 109.6(11) ?
C441 C444 H444a . . . 109.4(6) ?
C441 C444 H444b . . . 110.5(6) ?
C441 C444 H444c . . . 109.5(5) ?
H444a C444 H444b . . . 109.7(6) ?
H444a C444 H444c . . . 108.5(8) ?
H444b C444 H444c . . . 109.2(7) ?
C44 C45 C46 . . . 122.1(5) ?
C44 C45 H45 . . . 119.5(5) ?
C46 C45 H45 . . . 118.4(5) ?
C41 C46 C45 . . . 120.7(5) ?
C41 C46 S4 . . . 120.6(4) ?
C45 C46 S4 . . . 118.5(4) ?
C32 S4 C46 . . . 103.4(2) ?
C011 N0 C021 . . . 114.1(6) ?
C011 N0 C031 . . . 108.9(6) ?
C011 N0 H0 . . . 96.5(4) ?
C021 N0 C031 . . . 113.1(5) ?
C021 N0 H0 . . . 105.4(6) ?
C031 N0 H0 . . . 117.8(6) ?
N0 C011 C012 . . . 114.1(5) ?
N0 C011 H011a . . . 111.2(8) ?
N0 C011 H011b . . . 108.7(7) ?
C012 C011 H011a . . . 109.3(8) ?
C012 C011 H011b . . . 106.6(9) ?
H011a C011 H011b . . . 106.6(6) ?
C011 C012 H012a . . . 111.1(7) ?
C011 C012 H012b . . . 110.9(10) ?
C011 C012 H012c . . . 108.4(10) ?
H012a C012 H012b . . . 109.4(12) ?
H012a C012 H012c . . . 107.6(12) ?
H012b C012 H012c . . . 109.3(8) ?
N0 C021 C022 . . . 112.2(5) ?
N0 C021 H021a . . . 111.6(8) ?
N0 C021 H021b . . . 108.7(7) ?
C022 C021 H021a . . . 110.1(8) ?
C022 C021 H021b . . . 106.6(8) ?
H021a C021 H021b . . . 107.4(6) ?
C021 C022 H022a . . . 110.7(6) ?
C021 C022 H022b . . . 111.6(8) ?
C021 C022 H022c . . . 108.3(8) ?
H022a C022 H022b . . . 109.6(9) ?
H022a C022 H022c . . . 106.9(9) ?
H022b C022 H022c . . . 109.6(6) ?
N0 C031 C032 . . . 109.1(6) ?
N0 C031 H031a . . . 111.3(5) ?
N0 C031 H031b . . . 109.8(7) ?
C032 C031 H031a . . . 110.4(8) ?
C032 C031 H031b . . . 108.7(6) ?
H031a C031 H031b . . . 107.3(7) ?
C031 C032 H032a . . . 112.2(8) ?
C031 C032 H032b . . . 111.5(8) ?
C031 C032 H032c . . . 109.5(6) ?
H032a C032 H032b . . . 109.0(7) ?
H032a C032 H032c . . . 107.0(9) ?
H032b C032 H032c . . . 107.5(9) ?
C242 H242b C243' . . . 68.4(16) ?
C242 H242b H243'c . . . 87.0(6) ?
C243' H242b H243'c . . . 22.0(10) ?
C242 H242c C242' . . . 87.4(18) ?
C242 H242c H242'b . . . 127.5(6) ?
C242' H242c H242'b . . . 41.0(17) ?
C243 H243c C243' . . . 68.2(16) ?
C243 H243c H243'b . . . 86.7(6) ?
C243' H243c H243'b . . . 18.7(15) ?
C244 H244a C244' . . . 49(2) ?
C244 H244b C242' . . . 91(2) ?
C244 H244b H242'c . . . 139.9(9) ?
C242' H244b H242'c . . . 49.2(17) ?
C244 H244c C244' . . . 72(3) ?
C244 H244c H244'b . . . 82.3(7) ?
C244' H244c H244'b . . . 108.3(16) ?
C242' H242'b H242c . . . 103(2) ?
C242' H242'c H244b . . . 97(2) ?
C243 H243'b C243' . . . 85(2) ?
C243 H243'b H243c . . . 67.5(5) ?
C243' H243'b H243c . . . 152(2) ?
C242 H243'c C243' . . . 81(2) ?
C242 H243'c H242b . . . 74.3(6) ?
C243' H243'c H242b . . . 151.0(14) ?
C244 H244'a C244' . . . 46(3) ?
C244 H244'b C244' . . . 68(2) ?
C244 H244'b H244c . . . 84.3(7) ?
C244' H244'b H244c . . . 59.8(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O11 C11 . . 1.335(5) ?
C11 C12 . . 1.423(8) ?
C11 C16 . . 1.394(9) ?
C12 C13 . . 1.386(6) ?
C12 S2 . . 1.781(6) ?
C13 C14 . . 1.381(9) ?
C13 H13 . . .948(6) ?
C14 C141 . . 1.532(6) ?
C14 C15 . . 1.397(8) ?
C141 C142 . . 1.523(8) ?
C141 C143 . . 1.526(10) ?
C141 C144 . . 1.545(9) ?
C142 H142a . . .955(6) ?
C142 H142b . . .952(8) ?
C142 H142c . . .938(9) ?
C143 H143a . . .957(5) ?
C143 H143b . . .943(6) ?
C143 H143c . . .950(6) ?
C144 H144a . . .951(5) ?
C144 H144b . . .950(8) ?
C144 H144c . . .953(6) ?
C15 C16 . . 1.401(6) ?
C15 H15 . . .954(6) ?
C16 S1 . . 1.777(6) ?
S1 C42 . . 1.781(5) ?
O21 C21 . . 1.347(6) ?
O21 H21 . . .98(7) ?
C21 C22 . . 1.390(8) ?
C21 C26 . . 1.402(7) ?
C22 C23 . . 1.393(7) ?
C22 S3 . . 1.780(5) ?
C23 C24 . . 1.400(8) ?
C23 H23 . . .959(6) ?
C24 C241 . . 1.538(8) ?
C24 C25 . . 1.392(9) ?
C241 C242 . . 1.554(11) ?
C241 C243 . . 1.592(15) ?
C241 C244 . . 1.436(15) ?
C241 C242' . . 1.69(3) ?
C241 C243' . . 1.34(4) ?
C241 C244' . . 1.64(4) ?
C242 C242' . . 1.61(4) ?
C242 C243' . . 1.26(4) ?
C242 H242a . . .945(9) ?
C242 H242b . . .954(10) ?
C242 H242c . . .952(13) ?
C242 H243'c . . .989(10) ?
C243 C243' . . 1.31(4) ?
C243 C244' . . 1.90(4) ?
C243 H243a . . .957(10) ?
C243 H243b . . .948(10) ?
C243 H243c . . .942(10) ?
C243 H243'b . . 1.018(11) ?
C244 C242' . . 1.66(4) ?
C244 C244' . . 1.04(5) ?
C244 H244a . . .938(13) ?
C244 H244b . . 1.004(18) ?
C244 H244c . . .893(15) ?
C244 H244'a . . 1.427(18) ?
C244 H244'b . . .890(16) ?
C242' H242c . . 1.35(3) ?
C242' H244b . . 1.31(3) ?
C242' H242'a . . .93(3) ?
C242' H242'b . . .91(3) ?
C242' H242'c . . 1.00(4) ?
C243' H242b . . 1.25(3) ?
C243' H243c . . 1.33(3) ?
C243' H243'a . . .96(3) ?
C243' H243'b . . .92(3) ?
C243' H243'c . . .97(3) ?
C244' H244a . . 1.37(3) ?
C244' H244c . . .88(5) ?
C244' H244'a . . .89(3) ?
C244' H244'b . . .96(5) ?
C244' H244'c . . .92(3) ?
C25 C26 . . 1.394(7) ?
C25 H25 . . .944(5) ?
C26 S2 . . 1.771(6) ?
O31 C31 . . 1.331(5) ?
C31 C32 . . 1.407(8) ?
C31 C36 . . 1.416(8) ?
C32 C33 . . 1.384(6) ?
C32 S4 . . 1.781(6) ?
C33 C34 . . 1.399(8) ?
C33 H33 . . .952(6) ?
C34 C341 . . 1.518(7) ?
C34 C35 . . 1.395(8) ?
C341 C342 . . 1.540(7) ?
C341 C343 . . 1.523(11) ?
C341 C344 . . 1.529(9) ?
C342 H342a . . .949(5) ?
C342 H342b . . .944(8) ?
C342 H342c . . .962(7) ?
C343 H343a . . .937(7) ?
C343 H343b . . .956(6) ?
C343 H343c . . .959(8) ?
C344 H344a . . .944(5) ?
C344 H344b . . .946(5) ?
C344 H344c . . .962(7) ?
C35 C36 . . 1.375(7) ?
C35 H35 . . .946(6) ?
C36 S3 . . 1.784(6) ?
O41 C41 . . 1.340(6) ?
O41 H41 . . .72(11) ?
C41 C42 . . 1.411(7) ?
C41 C46 . . 1.398(7) ?
C42 C43 . . 1.387(7) ?
C43 C44 . . 1.388(8) ?
C43 H43 . . .951(6) ?
C44 C441 . . 1.527(8) ?
C44 C45 . . 1.398(8) ?
C441 C442 . . 1.530(12) ?
C441 C443 . . 1.496(13) ?
C441 C444 . . 1.528(7) ?
C442 H442a . . .951(8) ?
C442 H442b . . .963(9) ?
C442 H442c . . .943(7) ?
C443 H443a . . .956(8) ?
C443 H443b . . .959(8) ?
C443 H443c . . .939(12) ?
C444 H444a . . .952(7) ?
C444 H444b . . .945(9) ?
C444 H444c . . .959(8) ?
C45 C46 . . 1.387(7) ?
C45 H45 . . .949(5) ?
C46 S4 . . 1.787(5) ?
N0 C011 . . 1.540(10) ?
N0 C021 . . 1.441(9) ?
N0 C031 . . 1.572(11) ?
N0 H0 . . 1.002(5) ?
C011 C012 . . 1.505(12) ?
C011 H011a . . .951(7) ?
C011 H011b . . .984(9) ?
C012 H012a . . .960(11) ?
C012 H012b . . .940(9) ?
C012 H012c . . .962(13) ?
C021 C022 . . 1.470(13) ?
C021 H021a . . .944(8) ?
C021 H021b . . .982(7) ?
C022 H022a . . .965(7) ?
C022 H022b . . .933(9) ?
C022 H022c . . .966(8) ?
C031 C032 . . 1.512(12) ?
C031 H031a . . .957(7) ?
C031 H031b . . .969(6) ?
C032 H032a . . .956(10) ?
C032 H032b . . .950(8) ?
C032 H032c . . .974(7) ?
H242b H243'c . . .31621(5) ?
H242c H242'b . . .81576(15) ?
H243c H243'b . . .44399(8) ?
H244b H242'c . . .73243(10) ?
H244c H244'b . . .20848(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O11 C12 2.396(5) . . ?
O11 C16 2.397(6) . . ?
O11 S1 3.056(5) . . ?
O11 O21 2.557(6) . . ?
O11 S2 3.041(4) . . ?
O11 O41 2.605(6) . . ?
O11 N0 2.722(6) . . ?
O11 H21 1.62(7) . . ?
O11 H41 1.97(11) . . ?
O11 H0 1.733(3) . . ?
C11 C13 2.441(6) . . ?
C11 C14 2.863(6) . . ?
C11 C15 2.438(7) . . ?
C11 S1 2.763(6) . . ?
C11 S2 2.791(6) . . ?
C11 H21 2.48(7) . . ?
C11 H0 2.629(4) . . ?
C12 C14 2.431(8) . . ?
C12 C15 2.763(9) . . ?
C12 C16 2.395(9) . . ?
C12 C26 2.840(9) . . ?
C12 H13 2.021(4) . . ?
C13 C141 2.538(8) . . ?
C13 C144 2.973(8) . . ?
C13 C15 2.364(9) . . ?
C13 C16 2.753(8) . . ?
C13 S2 2.725(6) . . ?
C14 C142 2.483(6) . . ?
C14 C143 2.540(8) . . ?
C14 C144 2.501(8) . . ?
C14 C16 2.443(6) . . ?
C14 H13 2.011(7) . . ?
C14 H142b 2.642(4) . . ?
C14 H142c 2.662(4) . . ?
C14 H144c 2.628(5) . . ?
C14 H15 2.046(6) . . ?
C141 C15 2.564(6) . . ?
C141 H13 2.666(6) . . ?
C141 H142a 2.043(4) . . ?
C141 H142b 2.039(5) . . ?
C141 H142c 2.042(6) . . ?
C141 H143a 2.051(6) . . ?
C141 H143b 2.048(7) . . ?
C141 H143c 2.047(7) . . ?
C141 H144a 2.071(5) . . ?
C141 H144b 2.069(6) . . ?
C141 H144c 2.067(6) . . ?
C142 C143 2.495(11) . . ?
C142 C144 2.511(9) . . ?
C142 H143a 2.651(8) . . ?
C142 H143c 2.681(8) . . ?
C142 H144b 2.642(7) . . ?
C143 C144 2.477(11) . . ?
C143 C15 2.880(7) . . ?
C143 H142a 2.629(6) . . ?
C143 H142b 2.686(7) . . ?
C143 H144a 2.593(7) . . ?
C143 H15 2.512(5) . . ?
C144 H142a 2.700(6) . . ?
C144 H142c 2.667(7) . . ?
C144 H143a 2.658(8) . . ?
C144 H143b 2.629(8) . . ?
C15 S1 2.725(5) . . ?
C15 H143c 2.697(4) . . ?
C16 C42 2.823(8) . . ?
C16 H15 2.036(5) . . ?
S1 O41 3.051(5) . . ?
S1 C41 2.773(5) . . ?
S1 C43 2.746(6) . . ?
S1 H15 2.7777(12) . . ?
O21 C22 2.362(7) . . ?
O21 C26 2.400(6) . . ?
O21 S2 3.062(4) . . ?
O21 O31 2.755(5) . . ?
O21 S3 2.991(5) . . ?
O21 H022c 2.590(3) . . ?
C21 C23 2.416(8) . . ?
C21 C24 2.827(7) . . ?
C21 C25 2.415(7) . . ?
C21 S2 2.773(6) . . ?
C21 S3 2.766(6) . . ?
C21 H21 1.92(7) . . ?
C22 C24 2.436(7) . . ?
C22 C25 2.765(7) . . ?
C22 C26 2.407(8) . . ?
C22 C36 2.769(8) . . ?
C22 H23 2.045(6) . . ?
C23 C241 2.542(7) . . ?
C23 C244 2.961(11) . . ?
C23 C244' 2.93(3) . . ?
C23 C25 2.385(9) . . ?
C23 C26 2.778(9) . . ?
C23 S3 2.731(5) . . ?
C23 H244c 2.677(5) . . ?
C23 H244'c 2.686(6) . . ?
C24 C242 2.557(9) . . ?
C24 C243 2.507(15) . . ?
C24 C244 2.461(11) . . ?
C24 C242' 2.56(2) . . ?
C24 C243' 2.39(4) . . ?
C24 C244' 2.67(3) . . ?
C24 C26 2.439(8) . . ?
C24 H23 2.044(6) . . ?
C24 H243b 2.670(7) . . ?
C24 H243c 2.680(7) . . ?
C24 H244b 2.589(4) . . ?
C24 H244c 2.627(6) . . ?
C24 H242'c 2.691(4) . . ?
C24 H243'b 2.565(7) . . ?
C24 H243'c 2.569(6) . . ?
C24 H25 2.015(6) . . ?
C241 C25 2.575(9) . . ?
C241 H23 2.673(6) . . ?
C241 H242a 2.079(6) . . ?
C241 H242b 2.071(7) . . ?
C241 H242c 2.073(7) . . ?
C241 H243a 2.109(9) . . ?
C241 H243b 2.106(7) . . ?
C241 H243c 2.102(8) . . ?
C241 H244a 1.951(6) . . ?
C241 H244b 1.947(7) . . ?
C241 H244c 1.949(7) . . ?
C241 H242'a 2.192(5) . . ?
C241 H242'b 2.185(7) . . ?
C241 H242'c 2.189(8) . . ?
C241 H243'a 1.864(7) . . ?
C241 H243'b 1.873(8) . . ?
C241 H243'c 1.871(7) . . ?
C241 H244'a 2.053(7) . . ?
C241 H244'b 2.076(7) . . ?
C241 H244'c 2.074(7) . . ?
C242 C243 2.456(15) . . ?
C242 C244 2.514(19) . . ?
C242 C244' 2.93(4) . . ?
C242 C25 2.881(10) . . ?
C242 H243a 2.635(12) . . ?
C242 H243c 2.573(10) . . ?
C242 H244a 2.586(10) . . ?
C242 H242'a 1.893(9) . . ?
C242 H242'b 1.586(13) . . ?
C242 H242'c 2.570(11) . . ?
C242 H243'a 1.512(13) . . ?
C242 H243'b 2.151(10) . . ?
C242 H25 2.469(9) . . ?
C243 C244 2.47(2) . . ?
C243 H242a 2.659(9) . . ?
C243 H242b 2.541(11) . . ?
C243 H244a 2.689(9) . . ?
C243 H244c 2.635(12) . . ?
C243 H243'a 1.659(8) . . ?
C243 H243'c 2.236(11) . . ?
C243 H244'a 2.086(9) . . ?
C243 H244'c 1.774(11) . . ?
C244 C243' 2.56(4) . . ?
C244 H242a 2.679(17) . . ?
C244 H243a 2.65(2) . . ?
C244 H243b 2.675(16) . . ?
C244 H242'a 1.852(14) . . ?
C244 H242'b 2.525(15) . . ?
C244 H242'c 1.633(17) . . ?
C244 H243'a 2.653(19) . . ?
C244 H244'c 1.878(16) . . ?
C242' C243' 2.47(5) . . ?
C242' C244' 2.56(5) . . ?
C242' H242a 1.93(4) . . ?
C242' H242b 2.51(3) . . ?
C242' H244a 1.86(4) . . ?
C242' H244c 2.51(3) . . ?
C242' H243'a 2.61(4) . . ?
C242' H243'c 2.52(3) . . ?
C242' H244'a 2.70(4) . . ?
C242' H244'b 2.51(3) . . ?
C243' C244' 2.50(5) . . ?
C243' H242a 1.60(3) . . ?
C243' H242c 2.17(4) . . ?
C243' H243a 1.62(3) . . ?
C243' H243b 2.22(3) . . ?
C243' H244a 2.70(3) . . ?
C243' H244'a 2.56(3) . . ?
C244' H23 2.48(3) . . ?
C244' H243a 2.03(5) . . ?
C244' H243b 1.85(4) . . ?
C244' H244b 2.02(5) . . ?
C244' H242'a 2.67(3) . . ?
C244' H242'c 2.66(5) . . ?
C244' H243'a 2.56(4) . . ?
C25 S2 2.726(6) . . ?
C26 H21 2.46(6) . . ?
C26 H25 2.037(5) . . ?
S2 H13 2.7872(14) . . ?
S2 H21 2.56(6) . . ?
O31 C32 2.381(6) . . ?
O31 C36 2.408(6) . . ?
O31 S3 3.013(5) . . ?
O31 O41 2.925(6) . . ?
O31 S4 2.997(5) . . ?
C31 C33 2.427(7) . . ?
C31 C34 2.855(6) . . ?
C31 C35 2.430(7) . . ?
C31 S3 2.756(6) . . ?
C31 S4 2.762(6) . . ?
C32 C34 2.439(7) . . ?
C32 C35 2.760(8) . . ?
C32 C36 2.404(9) . . ?
C32 C46 2.801(9) . . ?
C32 H33 2.014(5) . . ?
C33 C341 2.574(7) . . ?
C33 C343 2.874(8) . . ?
C33 C35 2.373(9) . . ?
C33 C36 2.756(8) . . ?
C33 S4 2.739(5) . . ?
C34 C342 2.511(6) . . ?
C34 C343 2.517(9) . . ?
C34 C344 2.504(9) . . ?
C34 C36 2.429(7) . . ?
C34 H33 2.045(6) . . ?
C34 H342c 2.668(4) . . ?
C34 H343a 2.693(6) . . ?
C34 H344b 2.669(6) . . ?
C34 H344c 2.691(6) . . ?
C34 H35 2.031(6) . . ?
C341 C35 2.523(7) . . ?
C341 H342a 2.068(4) . . ?
C341 H342b 2.066(6) . . ?
C341 H342c 2.063(5) . . ?
C341 H343a 2.050(6) . . ?
C341 H343b 2.050(6) . . ?
C341 H343c 2.044(7) . . ?
C341 H344a 2.054(6) . . ?
C341 H344b 2.054(6) . . ?
C341 H344c 2.051(7) . . ?
C341 H35 2.660(6) . . ?
C342 C343 2.494(11) . . ?
C342 C344 2.482(8) . . ?
C342 H343b 2.660(7) . . ?
C342 H343c 2.649(7) . . ?
C342 H344a 2.656(6) . . ?
C342 H344c 2.635(6) . . ?
C343 C344 2.457(11) . . ?
C343 H33 2.517(7) . . ?
C343 H342a 2.629(8) . . ?
C343 H344a 2.608(9) . . ?
C343 H344b 2.665(8) . . ?
C344 H342a 2.681(5) . . ?
C344 H342b 2.651(5) . . ?
C344 H343a 2.664(8) . . ?
C344 H343b 2.606(7) . . ?
C35 S3 2.748(5) . . ?
C36 H35 2.005(5) . . ?
O41 C42 2.409(7) . . ?
O41 C46 2.370(7) . . ?
O41 S4 3.002(4) . . ?
O41 H021a 2.599(3) . 2 ?
C41 C43 2.423(7) . . ?
C41 C44 2.844(7) . . ?
C41 C45 2.421(7) . . ?
C41 S4 2.774(5) . . ?
C41 H41 1.87(10) . . ?
C42 C44 2.436(7) . . ?
C42 C45 2.767(8) . . ?
C42 C46 2.407(7) . . ?
C42 H41 2.61(10) . . ?
C42 H43 2.017(5) . . ?
C43 C441 2.540(8) . . ?
C43 C45 2.370(8) . . ?
C43 C46 2.757(8) . . ?
C44 C442 2.485(11) . . ?
C44 C443 2.516(10) . . ?
C44 C444 2.510(6) . . ?
C44 C46 2.437(7) . . ?
C44 H43 2.029(6) . . ?
C44 H442b 2.688(6) . . ?
C44 H442c 2.643(7) . . ?
C44 H444b 2.697(4) . . ?
C44 H444c 2.698(4) . . ?
C44 H45 2.039(6) . . ?
C441 C45 2.560(8) . . ?
C441 H43 2.685(6) . . ?
C441 H442a 2.057(7) . . ?
C441 H442b 2.063(7) . . ?
C441 H442c 2.059(6) . . ?
C441 H443a 2.023(6) . . ?
C441 H443b 2.024(6) . . ?
C441 H443c 2.030(6) . . ?
C441 H444a 2.051(4) . . ?
C441 H444b 2.058(5) . . ?
C441 H444c 2.057(5) . . ?
C442 C443 2.479(15) . . ?
C442 C444 2.465(11) . . ?
C442 H443a 2.630(8) . . ?
C442 H443b 2.658(10) . . ?
C442 H444a 2.641(7) . . ?
C442 H444c 2.619(9) . . ?
C443 C444 2.436(12) . . ?
C443 C45 2.856(9) . . ?
C443 H442a 2.624(12) . . ?
C443 H444a 2.588(9) . . ?
C443 H444b 2.648(10) . . ?
C443 H45 2.483(8) . . ?
C444 H442a 2.656(8) . . ?
C444 H442b 2.611(8) . . ?
C444 H443a 2.596(7) . . ?
C444 H443c 2.629(8) . . ?
C45 S4 2.735(5) . . ?
C46 H45 2.019(5) . . ?
S4 H33 2.7948(13) . . ?
S4 H45 2.7923(14) . . ?
N0 C012 2.555(13) . . ?
N0 C022 2.416(11) . . ?
N0 C032 2.513(12) . . ?
N0 H011a 2.082(5) . . ?
N0 H011b 2.076(6) . . ?
N0 H021a 1.993(5) . . ?
N0 H021b 1.987(5) . . ?
N0 H022b 2.564(7) . . ?
N0 H022c 2.687(7) . . ?
N0 H031a 2.117(7) . . ?
N0 H031b 2.108(6) . . ?
N0 H032b 2.681(6) . . ?
C011 C021 2.502(10) . . ?
C011 C031 2.532(12) . . ?
C011 H0 1.930(8) . . ?
C011 H012a 2.056(8) . . ?
C011 H012b 2.040(7) . . ?
C011 H012c 2.027(7) . . ?
C011 H021b 2.625(6) . . ?
C011 H022b 2.672(9) . . ?
C011 H031a 2.631(9) . . ?
C012 H011a 2.029(9) . . ?
C012 H011b 2.020(11) . . ?
C012 H021b 2.652(11) . . ?
C021 C031 2.516(13) . . ?
C021 H0 1.962(6) . . ?
C021 H011b 2.699(7) . . ?
C021 H022a 2.023(10) . . ?
C021 H022b 2.010(9) . . ?
C021 H022c 1.995(9) . . ?
C021 H031b 2.693(10) . . ?
C022 H0 2.417(8) . . ?
C022 H021a 2.001(9) . . ?
C022 H021b 1.987(8) . . ?
C031 H0 2.223(7) . . ?
C031 H021a 2.614(8) . . ?
C031 H032a 2.072(8) . . ?
C031 H032b 2.060(7) . . ?
C031 H032c 2.054(8) . . ?
C032 H021a 2.636(10) . . ?
C032 H031a 2.053(8) . . ?
C032 H031b 2.041(9) . . ?
H13 H144b 2.2165(5) . . ?
H13 H444b 2.3927(4) . '2 666' ?
H142a H142b 1.5514(4) . . ?
H142a H142c 1.5514(3) . . ?
H142b H142c 1.5515(3) . . ?
H143a H143b 1.5514(2) . . ?
H143a H143c 1.5513(4) . . ?
H143b H143c 1.5514(2) . . ?
H143c H15 2.1295(4) . . ?
H144a H144b 1.5514(2) . . ?
H144a H144c 1.5514(2) . . ?
H144b H144c 1.5514(4) . . ?
H23 H244c 2.1945(4) . . ?
H23 H244'b 2.3778(4) . . ?
H23 H244'c 2.0804(4) . . ?
H242a H242b 1.5513(3) . . ?
H242a H242c 1.5515(3) . . ?
H242a H242'a 1.7195(3) . . ?
H242a H242'b 2.0871(3) . . ?
H242a H243'a 1.2082(2) . . ?
H242a H243'c 1.5873(3) . . ?
H242b H242c 1.5514(4) . . ?
H242b H243c 2.2968(4) . . ?
H242b H242'b 2.3079(5) . . ?
H242b H243'a 1.7287(4) . . ?
H242b H243'b 1.8619(3) . . ?
H242b H25 2.2058(4) . . ?
H242c H242'a 1.7988(4) . . ?
H242c H242'c 2.2282(3) . . ?
H242c H243'c 1.7108(4) . . ?
H242c H25 2.2730(4) . . ?
H243a H243b 1.5512(4) . . ?
H243a H243c 1.5513(4) . . ?
H243a H243'a 1.3560(2) . . ?
H243a H243'b 1.5511(4) . . ?
H243a H244'a 1.7924(3) . . ?
H243a H244'c 2.0833(4) . . ?
H243b H243c 1.5513(3) . . ?
H243b H243'b 1.8104(3) . . ?
H243b H244'a 2.2466(3) . . ?
H243b H244'c 1.2765(2) . . ?
H243c H243'a 1.8845(3) . . ?
H243c H243'c 1.9861(3) . . ?
H244a H244b 1.5516(2) . . ?
H244a H244c 1.5515(4) . . ?
H244a H242'a 1.5509(2) . . ?
H244a H242'c 2.0466(4) . . ?
H244a H244'a 1.0749(2) . . ?
H244a H244'b 1.4634(4) . . ?
H244a H244'c 2.2778(4) . . ?
H244b H244c 1.5513(2) . . ?
H244b H242'a 1.6933(4) . . ?
H244b H242'b 2.0845(4) . . ?
H244b H244'a 2.3708(4) . . ?
H244b H244'b 1.5047(2) . . ?
H244c H242'c 2.2644(3) . . ?
H244c H244'a 1.5745(2) . . ?
H244c H244'c 1.4079(3) . . ?
H242'a H242'b 1.5513(4) . . ?
H242'a H242'c 1.5514(3) . . ?
H242'b H242'c 1.5515(2) . . ?
H242'c H244'b 2.2317(3) . . ?
H243'a H243'b 1.5540(2) . . ?
H243'a H243'c 1.5541(4) . . ?
H243'a H244'a 2.2771(3) . . ?
H243'b H243'c 1.5512(2) . . ?
H243'c H25 2.2517(4) . . ?
H244'a H244'b 1.5558(2) . . ?
H244'a H244'c 1.5555(3) . . ?
H244'b H244'c 1.5514(4) . . ?
H244'c H011a 2.2256(3) . '1 655' ?
H33 H343a 2.3363(5) . . ?
H33 H343c 2.2492(4) . . ?
H342a H342b 1.5513(3) . . ?
H342a H342c 1.5514(4) . . ?
H342b H342c 1.5513(3) . . ?
H343a H343b 1.5513(3) . . ?
H343a H343c 1.5513(3) . . ?
H343b H343c 1.5513(3) . . ?
H343b H344a 2.3983(5) . . ?
H343b H022a 2.3122(4) . '1 665' ?
H344a H344b 1.5514(2) . . ?
H344a H344c 1.5514(3) . . ?
H344b H344c 1.5514(3) . . ?
H344c H35 2.2625(4) . . ?
H41 H032c 2.37(10) . . ?
H43 H442b 2.3906(5) . . ?
H43 H444c 2.3271(4) . . ?
H442a H442b 1.5514(2) . . ?
H442a H442c 1.5514(3) . . ?
H442b H442c 1.5514(4) . . ?
H442b H444c 2.3994(5) . . ?
H443a H443b 1.5513(3) . . ?
H443a H443c 1.5513(3) . . ?
H443a H444a 2.3840(6) . . ?
H443b H443c 1.5514(3) . . ?
H443b H45 2.2120(5) . . ?
H443c H45 2.3120(4) . . ?
H444a H444b 1.5514(3) . . ?
H444a H444c 1.5514(3) . . ?
H444b H444c 1.5513(4) . . ?
H0 H011a 2.2434(5) . . ?
H0 H011b 2.1421(4) . . ?
H0 H022c 2.3482(3) . . ?
H011a H011b 1.5512(3) . . ?
H011a H012a 2.3437(4) . . ?
H011a H012c 2.2987(4) . . ?
H011b H012a 2.2935(4) . . ?
H011b H012b 2.3493(4) . . ?
H011b H022b 2.0980(3) . . ?
H012a H012b 1.5513(4) . . ?
H012a H012c 1.5512(2) . . ?
H012b H012c 1.5512(2) . . ?
H012b H021b 2.0938(5) . . ?
H021a H021b 1.5514(2) . . ?
H021a H022a 2.3337(4) . . ?
H021a H022c 2.2472(5) . . ?
H021a H032b 2.0645(4) . . ?
H021b H022a 2.2445(5) . . ?
H021b H022b 2.3371(5) . . ?
H022a H022b 1.5514(3) . . ?
H022a H022c 1.5514(3) . . ?
H022b H022c 1.5513(3) . . ?
H031a H031b 1.5514(3) . . ?
H031a H032a 2.3704(6) . . ?
H031a H032c 2.3569(4) . . ?
H031b H032a 2.3600(4) . . ?
H031b H032b 2.3672(4) . . ?
H032a H032b 1.5511(2) . . ?
H032a H032c 1.5512(4) . . ?
H032b H032c 1.5513(3) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
