#------------------------------------------------------------------------------
#$Date: 2023-07-05 13:53:17 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284965 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/93/7159355.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_7159355
loop_
_publ_author_name
'Broftová, N'
'Landovský, T'
'Dvořáková, H'
'Eigner, V.'
'Krupička, M'
'Lhoták, P'
_publ_section_title
;
 Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes -
 stereomutation of sulfoxide groups.
;
_journal_issue                   22
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              4620
_journal_page_last               4630
_journal_paper_doi               10.1039/d3ob00530e
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C43 H52 O10 S4, C6 H12'
_chemical_formula_sum            'C49 H64 O10 S4'
_chemical_formula_weight         941.31
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-12-19 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3240(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7275(7)
_cell_length_b                   35.321(2)
_cell_length_c                   12.2803(6)
_cell_measurement_reflns_used    552
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     4987.8(5)
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_unetI/netI     0.063
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            109378
_diffrn_reflns_theta_full        26.436
_diffrn_reflns_theta_max         26.436
_diffrn_reflns_theta_min         1.862
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008.019
_exptl_crystal_size_max          0.418
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.168
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         10265
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0008152
_refine_ls_shift/su_mean         0.0000464
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 4.45P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1040
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1040
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              44
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                8724
_reflns_number_total             10269
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.21
_oxford_diffrn_Wilson_scale      90.75
_oxford_refine_ls_r_factor_ref   0.0512
_oxford_refine_ls_scale          0.10599(2)
_oxford_reflns_number_all        10265
_cod_data_source_file            d3ob00530e2.cif
_cod_data_source_block           12a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159351--7159355.cif.
;
_cod_original_cell_volume        4987.7(5)
_cod_original_sg_symbol_Hall     '-P 2yab '
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               7159355
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z
-x+1/2,y+1/2,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.51315(16) 0.33875(5) 0.16164(15) 0.0228 1.0000 Uani . . . . . .
S2 S 0.62242(4) 0.362026(13) 0.26060(4) 0.0231 1.0000 Uani . . . . . .
C3 C 0.57786(16) 0.35200(5) 0.38737(15) 0.0237 1.0000 Uani . . . . . .
C4 C 0.64117(17) 0.32569(6) 0.45985(15) 0.0267 1.0000 Uani . . . . . .
C5 C 0.60393(18) 0.31429(6) 0.55577(16) 0.0288 1.0000 Uani . . . . . .
C6 C 0.50256(18) 0.33030(6) 0.57689(15) 0.0307 1.0000 Uani . . . . . .
C7 C 0.44125(17) 0.35768(6) 0.50691(15) 0.0277 1.0000 Uani . . . . . .
C8 C 0.47824(16) 0.36825(5) 0.41127(14) 0.0235 1.0000 Uani . . . . . .
O9 O 0.41998(11) 0.39520(4) 0.34075(11) 0.0264 1.0000 Uani . . . . . .
C10 C 0.29927(16) 0.39556(5) 0.32347(15) 0.0232 1.0000 Uani . . . . . .
C11 C 0.23803(17) 0.38914(5) 0.40768(15) 0.0251 1.0000 Uani . . . . . .
C12 C 0.11540(17) 0.39080(5) 0.38519(15) 0.0257 1.0000 Uani . . . . . .
C13 C 0.06171(17) 0.39876(6) 0.27580(15) 0.0269 1.0000 Uani . . . . . .
C14 C 0.12372(16) 0.40609(5) 0.19222(15) 0.0249 1.0000 Uani . . . . . .
S15 S 0.03534(4) 0.421749(16) 0.06431(4) 0.0303 1.0000 Uani . . . . . .
C16 C 0.12286(16) 0.41986(6) -0.03856(15) 0.0256 1.0000 Uani . . . . . .
C17 C 0.15487(17) 0.45409(6) -0.07933(15) 0.0266 1.0000 Uani . . . . . .
C18 C 0.23795(17) 0.45570(5) -0.14680(15) 0.0261 1.0000 Uani . . . . . .
C19 C 0.29014(17) 0.42190(5) -0.16782(15) 0.0260 1.0000 Uani . . . . . .
C20 C 0.25517(17) 0.38748(5) -0.12974(14) 0.0254 1.0000 Uani . . . . . .
S21 S 0.33384(5) 0.346328(14) -0.15287(4) 0.0305 1.0000 Uani . . . . . .
C22 C 0.39312(18) 0.33045(5) -0.01630(15) 0.0266 1.0000 Uani . . . . . .
C23 C 0.34846(18) 0.29729(5) 0.01843(16) 0.0294 1.0000 Uani . . . . . .
C24 C 0.38695(18) 0.28359(5) 0.12528(16) 0.0288 1.0000 Uani . . . . . .
C25 C 0.46937(17) 0.30508(5) 0.19518(16) 0.0268 1.0000 Uani . . . . . .
C26 C 0.47691(17) 0.35195(5) 0.05338(15) 0.0238 1.0000 Uani . . . . . .
C27 C 0.16882(17) 0.38565(5) -0.06717(15) 0.0264 1.0000 Uani . . . . . .
C28 C 0.24446(16) 0.40473(5) 0.21500(15) 0.0227 1.0000 Uani . . . . . .
O29 O 0.51600(13) 0.38493(4) 0.01573(11) 0.0299 1.0000 Uani . . . . . .
C30 C 0.6285(2) 0.38230(7) -0.01528(19) 0.0423 1.0000 Uani . . . . . .
O31 O 0.13973(13) 0.35205(4) -0.02452(12) 0.0354 1.0000 Uani . . . . . .
C32 C 0.0407(2) 0.33333(8) -0.0926(2) 0.0568 1.0000 Uani . . . . . .
O33 O 0.30973(11) 0.41073(4) 0.13619(10) 0.0263 1.0000 Uani . . . . . .
C34 C 0.37364(19) 0.44575(6) 0.14721(18) 0.0333 1.0000 Uani . . . . . .
O35 O 0.62184(12) 0.40196(4) 0.24273(11) 0.0304 1.0000 Uani . . . . . .
O36 O 0.72833(12) 0.34134(4) 0.26138(12) 0.0326 1.0000 Uani . . . . . .
S37 S 0.32089(5) 0.380848(18) 0.54304(4) 0.0361 1.0000 Uani . . . . . .
O38 O 0.01101(14) 0.46108(5) 0.07926(13) 0.0446 1.0000 Uani . . . . . .
O39 O -0.06088(13) 0.39603(6) 0.03754(13) 0.0475 1.0000 Uani . . . . . .
O40 O 0.42665(14) 0.35771(4) -0.20657(11) 0.0378 1.0000 Uani . . . . . .
O41 O 0.25446(16) 0.31770(4) -0.20542(12) 0.0439 1.0000 Uani . . . . . .
C42 C 0.67282(18) 0.28518(6) 0.63535(17) 0.0396 1.0000 Uani D U . . . .
C43 C 0.7699(11) 0.2657(4) 0.5886(11) 0.0531 0.322(12) Uani D U P 1 1 .
C44 C 0.5828(7) 0.2549(3) 0.6522(14) 0.0561 0.322(12) Uani D U P 1 1 .
C45 C 0.7201(14) 0.3050(3) 0.7459(7) 0.0666 0.322(12) Uani D U P 1 1 .
C143 C 0.7290(13) 0.2550(3) 0.5726(8) 0.0413 0.402(17) Uani D U P 1 2 .
C144 C 0.5982(9) 0.2649(4) 0.7066(14) 0.0519 0.402(17) Uani D U P 1 2 .
C145 C 0.7705(11) 0.3066(3) 0.7136(11) 0.0543 0.402(17) Uani D U P 1 2 .
C243 C 0.679(2) 0.2487(3) 0.5690(10) 0.0539 0.277(15) Uani D U P 1 3 .
C244 C 0.6219(14) 0.2770(5) 0.7391(10) 0.0510 0.277(15) Uani D U P 1 3 .
C245 C 0.7960(8) 0.3011(5) 0.6764(15) 0.0547 0.277(15) Uani D U P 1 3 .
C46 C 0.04295(18) 0.38513(7) 0.47569(17) 0.0339 1.0000 Uani . . . . . .
C47 C 0.0570(3) 0.34446(8) 0.5209(2) 0.0581 1.0000 Uani . . . . . .
C48 C -0.0863(2) 0.39150(9) 0.4304(2) 0.0529 1.0000 Uani . . . . . .
C49 C 0.0785(2) 0.41414(8) 0.5691(2) 0.0502 1.0000 Uani . . . . . .
C50 C 0.27322(19) 0.49402(6) -0.18915(17) 0.0324 1.0000 Uani . . . . . .
C51 C 0.1687(2) 0.51124(7) -0.2668(2) 0.0497 1.0000 Uani . . . . . .
C52 C 0.3125(3) 0.52063(7) -0.0900(2) 0.0513 1.0000 Uani . . . . . .
C53 C 0.3733(2) 0.48994(7) -0.2513(2) 0.0486 1.0000 Uani . . . . . .
C54 C 0.33853(19) 0.24719(6) 0.16622(17) 0.0380 1.0000 Uani D U . . . .
C55 C 0.2472(4) 0.22817(12) 0.0752(3) 0.0681 0.713(4) Uani D U P 2 1 .
C56 C 0.4366(3) 0.21911(10) 0.2048(4) 0.0649 0.713(4) Uani D U P 2 1 .
C57 C 0.2791(4) 0.25744(12) 0.2619(3) 0.0647 0.713(4) Uani D U P 2 1 .
C155 C 0.2081(5) 0.2520(3) 0.159(1) 0.0670 0.287(4) Uani D U P 2 2 .
C156 C 0.3695(9) 0.21427(18) 0.0955(7) 0.0569 0.287(4) Uani D U P 2 2 .
C157 C 0.3981(8) 0.2377(3) 0.2867(5) 0.0539 0.287(4) Uani D U P 2 2 .
C901 C 0.2168(3) 0.57444(11) 0.2721(4) 0.0702 0.777(6) Uani D . P 3 1 .
C902 C 0.3474(4) 0.57284(17) 0.3188(5) 0.0946 0.777(6) Uani D . P 3 1 .
C903 C 0.3647(5) 0.55098(14) 0.4286(4) 0.1042 0.777(6) Uani D . P 3 1 .
C904 C 0.3229(4) 0.51030(13) 0.4052(4) 0.0872 0.777(6) Uani D . P 3 1 .
C905 C 0.1922(4) 0.51169(16) 0.3565(5) 0.0961 0.777(6) Uani D . P 3 1 .
C906 C 0.1737(5) 0.53397(13) 0.2469(4) 0.0879 0.777(6) Uani D . P 3 1 .
C911 C 0.2516(17) 0.5641(6) 0.2405(13) 0.1108 0.223(6) Uani D . P 3 2 .
C912 C 0.3279(19) 0.5768(5) 0.3510(17) 0.1153 0.223(6) Uani D . P 3 2 .
C913 C 0.3840(14) 0.5405(6) 0.4070(17) 0.1186 0.223(6) Uani D . P 3 2 .
C914 C 0.2853(18) 0.5160(6) 0.4352(14) 0.1166 0.223(6) Uani D . P 3 2 .
C915 C 0.2036(19) 0.5046(5) 0.3265(16) 0.1111 0.223(6) Uani D . P 3 2 .
C916 C 0.1507(14) 0.5409(6) 0.2690(17) 0.1076 0.223(6) Uani D . P 3 2 .
H41 H 0.7101 0.3149 0.4433 0.0303 1.0000 Uiso R . . . . .
H61 H 0.4739 0.3222 0.6385 0.0342 1.0000 Uiso R . . . . .
H131 H -0.0202 0.3992 0.2568 0.0287 1.0000 Uiso R . . . . .
H171 H 0.1205 0.4768 -0.0604 0.0291 1.0000 Uiso R . . . . .
H191 H 0.3497 0.4227 -0.2081 0.0291 1.0000 Uiso R . . . . .
H231 H 0.2910 0.2834 -0.0307 0.0333 1.0000 Uiso R . . . . .
H251 H 0.4964 0.2960 0.2681 0.0302 1.0000 Uiso R . . . . .
H301 H 0.6450 0.4064 -0.0461 0.0601 1.0000 Uiso R . . . . .
H303 H 0.6878 0.3771 0.0489 0.0602 1.0000 Uiso R . . . . .
H302 H 0.6281 0.3629 -0.0695 0.0600 1.0000 Uiso R . . . . .
H321 H 0.0300 0.3090 -0.0596 0.0811 1.0000 Uiso R . . . . .
H323 H -0.0276 0.3482 -0.0947 0.0810 1.0000 Uiso R . . . . .
H322 H 0.0534 0.3291 -0.1661 0.0810 1.0000 Uiso R . . . . .
H341 H 0.4192 0.4482 0.0903 0.0472 1.0000 Uiso R . . . . .
H343 H 0.3217 0.4675 0.1390 0.0471 1.0000 Uiso R . . . . .
H342 H 0.4257 0.4484 0.2182 0.0470 1.0000 Uiso R . . . . .
H431 H 0.8000 0.2452 0.6365 0.0640 0.322(12) Uiso R . P 1 1 .
H433 H 0.8307 0.2836 0.5867 0.0640 0.322(12) Uiso R . P 1 1 .
H432 H 0.7408 0.2563 0.5152 0.0640 0.322(12) Uiso R . P 1 1 .
H441 H 0.6208 0.2351 0.6992 0.0610 0.322(12) Uiso R . P 1 1 .
H443 H 0.5239 0.2659 0.6860 0.0610 0.322(12) Uiso R . P 1 1 .
H442 H 0.5472 0.2442 0.5821 0.0609 0.322(12) Uiso R . P 1 1 .
H451 H 0.7634 0.2866 0.7955 0.0679 0.322(12) Uiso R . P 1 1 .
H453 H 0.7702 0.3252 0.7337 0.0679 0.322(12) Uiso R . P 1 1 .
H452 H 0.6577 0.3144 0.7773 0.0679 0.322(12) Uiso R . P 1 1 .
H1431 H 0.7628 0.2357 0.6227 0.0639 0.402(17) Uiso R . P 1 2 .
H1432 H 0.7883 0.2667 0.5402 0.0639 0.402(17) Uiso R . P 1 2 .
H1433 H 0.6702 0.2445 0.5151 0.0640 0.402(17) Uiso R . P 1 2 .
H1441 H 0.6455 0.2464 0.7526 0.0720 0.402(17) Uiso R . P 1 2 .
H1442 H 0.5697 0.2828 0.7528 0.0719 0.402(17) Uiso R . P 1 2 .
H1443 H 0.5344 0.2523 0.6582 0.0718 0.402(17) Uiso R . P 1 2 .
H1451 H 0.8151 0.2886 0.7636 0.0720 0.402(17) Uiso R . P 1 2 .
H1452 H 0.7375 0.3249 0.7550 0.0719 0.402(17) Uiso R . P 1 2 .
H1453 H 0.8197 0.3185 0.6700 0.0719 0.402(17) Uiso R . P 1 2 .
H2431 H 0.7270 0.2304 0.6137 0.0650 0.277(15) Uiso R . P 1 3 .
H2432 H 0.7098 0.2539 0.5038 0.0650 0.277(15) Uiso R . P 1 3 .
H2433 H 0.6010 0.2392 0.5482 0.0650 0.277(15) Uiso R . P 1 3 .
H2441 H 0.6704 0.2589 0.7849 0.0580 0.277(15) Uiso R . P 1 3 .
H2442 H 0.6196 0.2997 0.7800 0.0579 0.277(15) Uiso R . P 1 3 .
H2443 H 0.5446 0.2669 0.7167 0.0580 0.277(15) Uiso R . P 1 3 .
H2451 H 0.8368 0.2840 0.7314 0.0680 0.277(15) Uiso R . P 1 3 .
H2452 H 0.7958 0.3259 0.7077 0.0679 0.277(15) Uiso R . P 1 3 .
H2453 H 0.8340 0.3017 0.6139 0.0679 0.277(15) Uiso R . P 1 3 .
H471 H 0.0122 0.3413 0.5779 0.0819 1.0000 Uiso R . . . . .
H472 H 0.1357 0.3383 0.5493 0.0819 1.0000 Uiso R . . . . .
H473 H 0.0267 0.3269 0.4615 0.0820 1.0000 Uiso R . . . . .
H481 H -0.1276 0.3879 0.4895 0.0769 1.0000 Uiso R . . . . .
H482 H -0.1000 0.4168 0.4017 0.0769 1.0000 Uiso R . . . . .
H483 H -0.1129 0.3732 0.3729 0.0767 1.0000 Uiso R . . . . .
H491 H 0.0308 0.4105 0.6227 0.0699 1.0000 Uiso R . . . . .
H492 H 0.0655 0.4394 0.5384 0.0703 1.0000 Uiso R . . . . .
H493 H 0.1571 0.4115 0.6034 0.0700 1.0000 Uiso R . . . . .
H511 H 0.1912 0.5352 -0.2891 0.0678 1.0000 Uiso R . . . . .
H513 H 0.1055 0.5135 -0.2295 0.0679 1.0000 Uiso R . . . . .
H512 H 0.1485 0.4954 -0.3303 0.0679 1.0000 Uiso R . . . . .
H521 H 0.3344 0.5435 -0.1177 0.0688 1.0000 Uiso R . . . . .
H523 H 0.2486 0.5243 -0.0533 0.0690 1.0000 Uiso R . . . . .
H522 H 0.3778 0.5093 -0.0403 0.0688 1.0000 Uiso R . . . . .
H531 H 0.3914 0.5141 -0.2773 0.0677 1.0000 Uiso R . . . . .
H533 H 0.4409 0.4805 -0.2017 0.0677 1.0000 Uiso R . . . . .
H532 H 0.3511 0.4740 -0.3130 0.0678 1.0000 Uiso R . . . . .
H551 H 0.2167 0.2069 0.1061 0.0909 0.713(4) Uiso R . P 2 1 .
H553 H 0.1863 0.2460 0.0487 0.0907 0.713(4) Uiso R . P 2 1 .
H552 H 0.2845 0.2206 0.0159 0.0909 0.713(4) Uiso R . P 2 1 .
H561 H 0.4036 0.1961 0.2235 0.0859 0.713(4) Uiso R . P 2 1 .
H563 H 0.4866 0.2299 0.2687 0.0858 0.713(4) Uiso R . P 2 1 .
H562 H 0.4769 0.2153 0.1452 0.0859 0.713(4) Uiso R . P 2 1 .
H571 H 0.2458 0.2349 0.2857 0.0850 0.713(4) Uiso R . P 2 1 .
H573 H 0.3358 0.2673 0.3217 0.0850 0.713(4) Uiso R . P 2 1 .
H572 H 0.2192 0.2753 0.2366 0.0847 0.713(4) Uiso R . P 2 1 .
H1551 H 0.1789 0.2299 0.1894 0.0770 0.287(4) Uiso R . P 2 2 .
H1553 H 0.1925 0.2738 0.1991 0.0769 0.287(4) Uiso R . P 2 2 .
H1552 H 0.1717 0.2545 0.0819 0.0769 0.287(4) Uiso R . P 2 2 .
H1561 H 0.3389 0.1912 0.1181 0.0680 0.287(4) Uiso R . P 2 2 .
H1563 H 0.4518 0.2120 0.1030 0.0679 0.287(4) Uiso R . P 2 2 .
H1562 H 0.3352 0.2196 0.0196 0.0679 0.287(4) Uiso R . P 2 2 .
H1571 H 0.3749 0.2131 0.3058 0.0710 0.287(4) Uiso R . P 2 2 .
H1572 H 0.3753 0.2559 0.3357 0.0709 0.287(4) Uiso R . P 2 2 .
H1573 H 0.4808 0.2383 0.2945 0.0709 0.287(4) Uiso R . P 2 2 .
H9011 H 0.1758 0.5858 0.3237 0.0862 0.777(6) Uiso DR . P 3 1 .
H9012 H 0.2046 0.5886 0.2040 0.0861 0.777(6) Uiso DR . P 3 1 .
H9022 H 0.3736 0.5981 0.3327 0.0990 0.777(6) Uiso DR . P 3 1 .
H9021 H 0.3879 0.5598 0.2673 0.0991 0.777(6) Uiso DR . P 3 1 .
H9031 H 0.3211 0.5612 0.4805 0.1022 0.777(6) Uiso DR . P 3 1 .
H9032 H 0.4467 0.5497 0.4603 0.1020 0.777(6) Uiso DR . P 3 1 .
H9041 H 0.3353 0.4968 0.4749 0.0992 0.777(6) Uiso DR . P 3 1 .
H9042 H 0.3651 0.4980 0.3543 0.0994 0.777(6) Uiso DR . P 3 1 .
H9052 H 0.1532 0.5245 0.4074 0.1039 0.777(6) Uiso DR . P 3 1 .
H9051 H 0.1630 0.4865 0.3444 0.1044 0.777(6) Uiso DR . P 3 1 .
H9061 H 0.0920 0.5337 0.2156 0.1011 0.777(6) Uiso DR . P 3 1 .
H9062 H 0.2181 0.5223 0.1966 0.1012 0.777(6) Uiso DR . P 3 1 .
H9111 H 0.2347 0.5885 0.2050 0.1170 0.223(6) Uiso DR . P 3 2 .
H9112 H 0.2892 0.5479 0.1942 0.1170 0.223(6) Uiso DR . P 3 2 .
H9122 H 0.2893 0.5925 0.3973 0.1160 0.223(6) Uiso DR . P 3 2 .
H9121 H 0.3997 0.5885 0.3415 0.1160 0.223(6) Uiso DR . P 3 2 .
H9131 H 0.4354 0.5435 0.4787 0.1160 0.223(6) Uiso DR . P 3 2 .
H9132 H 0.4212 0.5246 0.3598 0.1160 0.223(6) Uiso DR . P 3 2 .
H9141 H 0.2476 0.5327 0.4797 0.1160 0.223(6) Uiso DR . P 3 2 .
H9142 H 0.3012 0.4919 0.4722 0.1160 0.223(6) Uiso DR . P 3 2 .
H9152 H 0.1319 0.4924 0.3355 0.1150 0.223(6) Uiso DR . P 3 2 .
H9151 H 0.2434 0.4891 0.2805 0.1150 0.223(6) Uiso DR . P 3 2 .
H9161 H 0.1138 0.5566 0.3163 0.1150 0.223(6) Uiso DR . P 3 2 .
H9162 H 0.0992 0.5377 0.1977 0.1150 0.223(6) Uiso DR . P 3 2 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . C1 . C25 . 116.76(14) yes
S2 . C1 . C26 . 122.62(14) yes
C25 . C1 . C26 . 120.52(17) yes
C1 . S2 . C3 . 102.12(9) yes
C1 . S2 . O35 . 111.69(9) yes
C3 . S2 . O35 . 109.83(9) yes
C1 . S2 . O36 . 105.91(9) yes
C3 . S2 . O36 . 107.19(9) yes
O35 . S2 . O36 . 118.73(9) yes
S2 . C3 . C4 . 118.80(14) yes
S2 . C3 . C8 . 120.67(14) yes
C4 . C3 . C8 . 120.43(17) yes
C3 . C4 . C5 . 121.05(18) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 119.0 no
C4 . C5 . C6 . 117.57(17) yes
C4 . C5 . C42 . 121.24(18) yes
C6 . C5 . C42 . 121.18(18) yes
C5 . C6 . C7 . 121.63(18) yes
C5 . C6 . H61 . 119.2 no
C7 . C6 . H61 . 119.2 no
C6 . C7 . C8 . 120.08(18) yes
C6 . C7 . S37 . 120.53(15) yes
C8 . C7 . S37 . 119.31(14) yes
C3 . C8 . C7 . 119.17(17) yes
C3 . C8 . O9 . 119.30(16) yes
C7 . C8 . O9 . 121.51(16) yes
C8 . O9 . C10 . 117.89(14) yes
O9 . C10 . C11 . 123.03(16) yes
O9 . C10 . C28 . 114.29(16) yes
C11 . C10 . C28 . 122.61(17) yes
C10 . C11 . C12 . 120.24(16) yes
C10 . C11 . S37 . 117.11(14) yes
C12 . C11 . S37 . 122.60(14) yes
C11 . C12 . C13 . 116.52(17) yes
C11 . C12 . C46 . 122.63(17) yes
C13 . C12 . C46 . 120.84(17) yes
C12 . C13 . C14 . 122.97(17) yes
C12 . C13 . H131 . 119.1 no
C14 . C13 . H131 . 117.9 no
C13 . C14 . S15 . 114.04(14) yes
C13 . C14 . C28 . 120.26(16) yes
S15 . C14 . C28 . 125.36(14) yes
C14 . S15 . C16 . 107.22(9) yes
C14 . S15 . O38 . 106.36(9) yes
C16 . S15 . O38 . 106.48(9) yes
C14 . S15 . O39 . 107.40(9) yes
C16 . S15 . O39 . 110.54(10) yes
O38 . S15 . O39 . 118.30(11) yes
S15 . C16 . C17 . 117.27(15) yes
S15 . C16 . C27 . 121.09(14) yes
C17 . C16 . C27 . 121.20(18) yes
C16 . C17 . C18 . 121.23(18) yes
C16 . C17 . H171 . 119.3 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C19 . 117.30(17) yes
C17 . C18 . C50 . 120.14(17) yes
C19 . C18 . C50 . 122.47(18) yes
C18 . C19 . C20 . 121.22(18) yes
C18 . C19 . H191 . 118.4 no
C20 . C19 . H191 . 120.4 no
C19 . C20 . S21 . 117.69(15) yes
C19 . C20 . C27 . 121.45(18) yes
S21 . C20 . C27 . 120.62(14) yes
C20 . S21 . C22 . 103.12(9) yes
C20 . S21 . O40 . 107.99(9) yes
C22 . S21 . O40 . 109.30(10) yes
C20 . S21 . O41 . 109.68(10) yes
C22 . S21 . O41 . 107.49(9) yes
O40 . S21 . O41 . 118.21(10) yes
S21 . C22 . C23 . 117.17(15) yes
S21 . C22 . C26 . 120.37(14) yes
C23 . C22 . C26 . 122.38(17) yes
C22 . C23 . C24 . 120.91(18) yes
C22 . C23 . H231 . 120.4 no
C24 . C23 . H231 . 118.7 no
C23 . C24 . C25 . 116.88(18) yes
C23 . C24 . C54 . 122.06(18) yes
C25 . C24 . C54 . 121.02(17) yes
C1 . C25 . C24 . 122.58(17) yes
C1 . C25 . H251 . 119.8 no
C24 . C25 . H251 . 117.7 no
C22 . C26 . C1 . 116.69(17) yes
C22 . C26 . O29 . 120.00(16) yes
C1 . C26 . O29 . 123.27(17) yes
C16 . C27 . C20 . 117.30(17) yes
C16 . C27 . O31 . 121.15(18) yes
C20 . C27 . O31 . 121.12(18) yes
C10 . C28 . C14 . 117.35(17) yes
C10 . C28 . O33 . 119.68(16) yes
C14 . C28 . O33 . 122.95(16) yes
C26 . O29 . C30 . 114.77(15) yes
O29 . C30 . H301 . 108.0 no
O29 . C30 . H303 . 110.3 no
H301 . C30 . H303 . 108.8 no
O29 . C30 . H302 . 110.5 no
H301 . C30 . H302 . 109.5 no
H303 . C30 . H302 . 109.7 no
C27 . O31 . C32 . 113.99(17) yes
O31 . C32 . H321 . 108.6 no
O31 . C32 . H323 . 109.7 no
H321 . C32 . H323 . 108.9 no
O31 . C32 . H322 . 111.1 no
H321 . C32 . H322 . 108.3 no
H323 . C32 . H322 . 110.3 no
C28 . O33 . C34 . 114.95(15) yes
O33 . C34 . H341 . 111.2 no
O33 . C34 . H343 . 111.4 no
H341 . C34 . H343 . 106.2 no
O33 . C34 . H342 . 113.2 no
H341 . C34 . H342 . 107.7 no
H343 . C34 . H342 . 106.8 no
C11 . S37 . C7 . 99.14(9) yes
C5 . C42 . C43 . 113.5(5) yes
C5 . C42 . C44 . 105.2(4) yes
C43 . C42 . C44 . 108.4(6) yes
C5 . C42 . C45 . 108.2(4) yes
C43 . C42 . C45 . 111.7(5) yes
C44 . C42 . C45 . 109.6(5) yes
C5 . C42 . C143 . 111.6(4) yes
C5 . C42 . C144 . 112.9(4) yes
C143 . C42 . C144 . 108.1(5) yes
C5 . C42 . C145 . 107.6(4) yes
C143 . C42 . C145 . 108.3(5) yes
C144 . C42 . C145 . 108.1(5) yes
C5 . C42 . C243 . 107.4(6) yes
C5 . C42 . C244 . 114.3(6) yes
C243 . C42 . C244 . 110.4(6) yes
C5 . C42 . C245 . 107.8(6) yes
C243 . C42 . C245 . 110.0(6) yes
C244 . C42 . C245 . 106.8(6) yes
C42 . C43 . H431 . 108.8 no
C42 . C43 . H433 . 108.9 no
H431 . C43 . H433 . 109.2 no
C42 . C43 . H432 . 110.7 no
H431 . C43 . H432 . 109.6 no
H433 . C43 . H432 . 109.6 no
C42 . C44 . H441 . 109.7 no
C42 . C44 . H443 . 110.2 no
H441 . C44 . H443 . 109.1 no
C42 . C44 . H442 . 109.9 no
H441 . C44 . H442 . 108.9 no
H443 . C44 . H442 . 109.0 no
C42 . C45 . H451 . 107.9 no
C42 . C45 . H453 . 109.2 no
H451 . C45 . H453 . 109.8 no
C42 . C45 . H452 . 110.2 no
H451 . C45 . H452 . 109.4 no
H453 . C45 . H452 . 110.3 no
C42 . C143 . H1431 . 109.7 no
C42 . C143 . H1432 . 109.1 no
H1431 . C143 . H1432 . 109.4 no
C42 . C143 . H1433 . 108.7 no
H1431 . C143 . H1433 . 110.1 no
H1432 . C143 . H1433 . 109.7 no
C42 . C144 . H1441 . 108.9 no
C42 . C144 . H1442 . 109.6 no
H1441 . C144 . H1442 . 109.2 no
C42 . C144 . H1443 . 108.9 no
H1441 . C144 . H1443 . 109.8 no
H1442 . C144 . H1443 . 110.5 no
C42 . C145 . H1451 . 108.6 no
C42 . C145 . H1452 . 109.7 no
H1451 . C145 . H1452 . 109.6 no
C42 . C145 . H1453 . 108.8 no
H1451 . C145 . H1453 . 109.5 no
H1452 . C145 . H1453 . 110.6 no
C42 . C243 . H2431 . 110.3 no
C42 . C243 . H2432 . 110.2 no
H2431 . C243 . H2432 . 109.6 no
C42 . C243 . H2433 . 106.9 no
H2431 . C243 . H2433 . 109.9 no
H2432 . C243 . H2433 . 109.9 no
C42 . C244 . H2441 . 109.2 no
C42 . C244 . H2442 . 109.5 no
H2441 . C244 . H2442 . 109.1 no
C42 . C244 . H2443 . 109.3 no
H2441 . C244 . H2443 . 109.6 no
H2442 . C244 . H2443 . 110.0 no
C42 . C245 . H2451 . 107.8 no
C42 . C245 . H2452 . 113.0 no
H2451 . C245 . H2452 . 109.5 no
C42 . C245 . H2453 . 107.3 no
H2451 . C245 . H2453 . 109.2 no
H2452 . C245 . H2453 . 109.9 no
C12 . C46 . C47 . 110.34(19) yes
C12 . C46 . C48 . 111.57(17) yes
C47 . C46 . C48 . 107.3(2) yes
C12 . C46 . C49 . 110.21(18) yes
C47 . C46 . C49 . 111.1(2) yes
C48 . C46 . C49 . 106.2(2) yes
C46 . C47 . H471 . 109.8 no
C46 . C47 . H472 . 112.0 no
H471 . C47 . H472 . 109.8 no
C46 . C47 . H473 . 109.2 no
H471 . C47 . H473 . 107.5 no
H472 . C47 . H473 . 108.5 no
C46 . C48 . H481 . 108.6 no
C46 . C48 . H482 . 110.7 no
H481 . C48 . H482 . 109.2 no
C46 . C48 . H483 . 108.9 no
H481 . C48 . H483 . 109.0 no
H482 . C48 . H483 . 110.3 no
C46 . C49 . H491 . 108.4 no
C46 . C49 . H492 . 108.9 no
H491 . C49 . H492 . 109.0 no
C46 . C49 . H493 . 111.6 no
H491 . C49 . H493 . 109.5 no
H492 . C49 . H493 . 109.4 no
C18 . C50 . C51 . 109.08(18) yes
C18 . C50 . C52 . 109.25(17) yes
C51 . C50 . C52 . 109.3(2) yes
C18 . C50 . C53 . 111.76(17) yes
C51 . C50 . C53 . 109.14(19) yes
C52 . C50 . C53 . 108.3(2) yes
C50 . C51 . H511 . 107.7 no
C50 . C51 . H513 . 109.9 no
H511 . C51 . H513 . 110.8 no
C50 . C51 . H512 . 108.5 no
H511 . C51 . H512 . 109.2 no
H513 . C51 . H512 . 110.6 no
C50 . C52 . H521 . 107.6 no
C50 . C52 . H523 . 108.4 no
H521 . C52 . H523 . 110.7 no
C50 . C52 . H522 . 108.9 no
H521 . C52 . H522 . 110.3 no
H523 . C52 . H522 . 110.8 no
C50 . C53 . H531 . 109.1 no
C50 . C53 . H533 . 109.6 no
H531 . C53 . H533 . 108.2 no
C50 . C53 . H532 . 109.9 no
H531 . C53 . H532 . 108.2 no
H533 . C53 . H532 . 111.6 no
C24 . C54 . C55 . 112.20(19) yes
C24 . C54 . C56 . 110.1(2) yes
C55 . C54 . C56 . 108.4(3) yes
C24 . C54 . C57 . 108.0(2) yes
C55 . C54 . C57 . 107.7(3) yes
C56 . C54 . C57 . 110.3(3) yes
C24 . C54 . C155 . 108.7(4) yes
C24 . C54 . C156 . 107.8(4) yes
C155 . C54 . C156 . 113.3(5) yes
C24 . C54 . C157 . 111.7(3) yes
C155 . C54 . C157 . 110.0(5) yes
C156 . C54 . C157 . 105.4(5) yes
C54 . C55 . H551 . 108.7 no
C54 . C55 . H553 . 109.0 no
H551 . C55 . H553 . 110.0 no
C54 . C55 . H552 . 108.5 no
H551 . C55 . H552 . 110.4 no
H553 . C55 . H552 . 110.2 no
C54 . C56 . H561 . 108.4 no
C54 . C56 . H563 . 107.4 no
H561 . C56 . H563 . 110.8 no
C54 . C56 . H562 . 108.0 no
H561 . C56 . H562 . 110.6 no
H563 . C56 . H562 . 111.5 no
C54 . C57 . H571 . 108.3 no
C54 . C57 . H573 . 108.9 no
H571 . C57 . H573 . 109.4 no
C54 . C57 . H572 . 109.1 no
H571 . C57 . H572 . 109.4 no
H573 . C57 . H572 . 111.7 no
C54 . C155 . H1551 . 108.6 no
C54 . C155 . H1553 . 110.5 no
H1551 . C155 . H1553 . 109.5 no
C54 . C155 . H1552 . 108.5 no
H1551 . C155 . H1552 . 109.8 no
H1553 . C155 . H1552 . 110.0 no
C54 . C156 . H1561 . 109.8 no
C54 . C156 . H1563 . 110.7 no
H1561 . C156 . H1563 . 109.4 no
C54 . C156 . H1562 . 107.6 no
H1561 . C156 . H1562 . 109.9 no
H1563 . C156 . H1562 . 109.5 no
C54 . C157 . H1571 . 109.6 no
C54 . C157 . H1572 . 109.2 no
H1571 . C157 . H1572 . 109.3 no
C54 . C157 . H1573 . 110.6 no
H1571 . C157 . H1573 . 109.0 no
H1572 . C157 . H1573 . 109.2 no
C902 . C901 . C906 . 108.0(4) yes
C902 . C901 . H9011 . 111.4 no
C906 . C901 . H9011 . 109.8 no
C902 . C901 . H9012 . 108.3 no
C906 . C901 . H9012 . 108.9 no
H9011 . C901 . H9012 . 110.5 no
C901 . C902 . C903 . 107.4(4) yes
C901 . C902 . H9022 . 107.3 no
C903 . C902 . H9022 . 109.5 no
C901 . C902 . H9021 . 110.6 no
C903 . C902 . H9021 . 109.6 no
H9022 . C902 . H9021 . 112.3 no
C902 . C903 . C904 . 109.0(4) yes
C902 . C903 . H9031 . 113.5 no
C904 . C903 . H9031 . 106.5 no
C902 . C903 . H9032 . 109.1 no
C904 . C903 . H9032 . 106.8 no
H9031 . C903 . H9032 . 111.6 no
C903 . C904 . C905 . 107.6(4) yes
C903 . C904 . H9041 . 108.1 no
C905 . C904 . H9041 . 109.1 no
C903 . C904 . H9042 . 110.9 no
C905 . C904 . H9042 . 111.1 no
H9041 . C904 . H9042 . 110.0 no
C904 . C905 . C906 . 108.5(4) yes
C904 . C905 . H9052 . 109.2 no
C906 . C905 . H9052 . 109.1 no
C904 . C905 . H9051 . 109.4 no
C906 . C905 . H9051 . 110.9 no
H9052 . C905 . H9051 . 109.7 no
C905 . C906 . C901 . 108.5(4) yes
C905 . C906 . H9061 . 107.7 no
C901 . C906 . H9061 . 110.7 no
C905 . C906 . H9062 . 109.7 no
C901 . C906 . H9062 . 109.2 no
H9061 . C906 . H9062 . 111.0 no
C912 . C911 . C916 . 107.1(9) yes
C912 . C911 . H9111 . 99.9 no
C916 . C911 . H9111 . 118.6 no
C912 . C911 . H9112 . 115.8 no
C916 . C911 . H9112 . 106.1 no
H9111 . C911 . H9112 . 109.7 no
C911 . C912 . C913 . 106.0(9) yes
C911 . C912 . H9122 . 115.2 no
C913 . C912 . H9122 . 115.1 no
C911 . C912 . H9121 . 112.8 no
C913 . C912 . H9121 . 96.1 no
H9122 . C912 . H9121 . 110.1 no
C912 . C913 . C914 . 107.1(9) yes
C912 . C913 . H9131 . 116.7 no
C914 . C913 . H9131 . 102.6 no
C912 . C913 . H9132 . 114.7 no
C914 . C913 . H9132 . 104.8 no
H9131 . C913 . H9132 . 109.4 no
C913 . C914 . C915 . 108.8(9) yes
C913 . C914 . H9141 . 103.5 no
C915 . C914 . H9141 . 111.9 no
C913 . C914 . H9142 . 121.2 no
C915 . C914 . H9142 . 101.8 no
H9141 . C914 . H9142 . 109.7 no
C914 . C915 . C916 . 107.8(9) yes
C914 . C915 . H9152 . 115.2 no
C916 . C915 . H9152 . 98.2 no
C914 . C915 . H9151 . 111.4 no
C916 . C915 . H9151 . 113.6 no
H9152 . C915 . H9151 . 110.1 no
C915 . C916 . C911 . 107.0(9) yes
C915 . C916 . H9161 . 113.0 no
C911 . C916 . H9161 . 106.8 no
C915 . C916 . H9162 . 116.3 no
C911 . C916 . H9162 . 103.2 no
H9161 . C916 . H9162 . 109.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . S2 . 1.7841(19) yes
C1 . C25 . 1.390(3) yes
C1 . C26 . 1.394(3) yes
S2 . C3 . 1.7724(19) yes
S2 . O35 . 1.4273(14) yes
S2 . O36 . 1.4394(14) yes
C3 . C4 . 1.396(3) yes
C3 . C8 . 1.384(3) yes
C4 . C5 . 1.394(3) yes
C4 . H41 . 0.952 no
C5 . C6 . 1.386(3) yes
C5 . C42 . 1.534(3) yes
C6 . C7 . 1.396(3) yes
C6 . H61 . 0.930 no
C7 . C8 . 1.381(3) yes
C7 . S37 . 1.7621(19) yes
C8 . O9 . 1.375(2) yes
O9 . C10 . 1.390(2) yes
C10 . C11 . 1.389(3) yes
C10 . C28 . 1.399(2) yes
C11 . C12 . 1.411(3) yes
C11 . S37 . 1.7774(18) yes
C12 . C13 . 1.396(3) yes
C12 . C46 . 1.539(3) yes
C13 . C14 . 1.394(3) yes
C13 . H131 . 0.943 no
C14 . S15 . 1.7911(18) yes
C14 . C28 . 1.389(3) yes
S15 . C16 . 1.7786(19) yes
S15 . O38 . 1.4370(17) yes
S15 . O39 . 1.4357(17) yes
C16 . C17 . 1.388(3) yes
C16 . C27 . 1.396(3) yes
C17 . C18 . 1.399(3) yes
C17 . H171 . 0.946 no
C18 . C19 . 1.389(3) yes
C18 . C50 . 1.535(3) yes
C19 . C20 . 1.393(3) yes
C19 . H191 . 0.932 no
C20 . S21 . 1.774(2) yes
C20 . C27 . 1.388(3) yes
S21 . C22 . 1.7756(19) yes
S21 . O40 . 1.4363(16) yes
S21 . O41 . 1.4386(16) yes
C22 . C23 . 1.384(3) yes
C22 . C26 . 1.394(3) yes
C23 . C24 . 1.388(3) yes
C23 . H231 . 0.948 no
C24 . C25 . 1.386(3) yes
C24 . C54 . 1.530(3) yes
C25 . H251 . 0.946 no
C26 . O29 . 1.365(2) yes
C27 . O31 . 1.367(2) yes
C28 . O33 . 1.363(2) yes
O29 . C30 . 1.446(3) yes
C30 . H301 . 0.967 no
C30 . H303 . 0.962 no
C30 . H302 . 0.956 no
O31 . C32 . 1.451(3) yes
C32 . H321 . 0.970 no
C32 . H323 . 0.954 no
C32 . H322 . 0.954 no
O33 . C34 . 1.439(2) yes
C34 . H341 . 0.964 no
C34 . H343 . 0.973 no
C34 . H342 . 0.966 no
C42 . C43 . 1.535(5) yes
C42 . C44 . 1.546(5) yes
C42 . C45 . 1.531(5) yes
C42 . C143 . 1.537(5) yes
C42 . C144 . 1.532(4) yes
C42 . C145 . 1.540(5) yes
C42 . C243 . 1.535(5) yes
C42 . C244 . 1.537(5) yes
C42 . C245 . 1.540(5) yes
C43 . H431 . 0.956 no
C43 . H433 . 0.957 no
C43 . H432 . 0.959 no
C44 . H441 . 0.959 no
C44 . H443 . 0.957 no
C44 . H442 . 0.957 no
C45 . H451 . 0.963 no
C45 . H453 . 0.957 no
C45 . H452 . 0.951 no
C143 . H1431 . 0.951 no
C143 . H1432 . 0.959 no
C143 . H1433 . 0.960 no
C144 . H1441 . 0.963 no
C144 . H1442 . 0.954 no
C144 . H1443 . 0.967 no
C145 . H1451 . 0.963 no
C145 . H1452 . 0.952 no
C145 . H1453 . 0.958 no
C243 . H2431 . 0.956 no
C243 . H2432 . 0.959 no
C243 . H2433 . 0.961 no
C244 . H2441 . 0.962 no
C244 . H2442 . 0.951 no
C244 . H2443 . 0.962 no
C245 . H2451 . 0.962 no
C245 . H2452 . 0.957 no
C245 . H2453 . 0.960 no
C46 . C47 . 1.537(3) yes
C46 . C48 . 1.525(3) yes
C46 . C49 . 1.533(3) yes
C47 . H471 . 0.960 no
C47 . H472 . 0.946 no
C47 . H473 . 0.970 no
C48 . H481 . 0.957 no
C48 . H482 . 0.963 no
C48 . H483 . 0.963 no
C49 . H491 . 0.953 no
C49 . H492 . 0.969 no
C49 . H493 . 0.939 no
C50 . C51 . 1.523(3) yes
C50 . C52 . 1.535(3) yes
C50 . C53 . 1.527(3) yes
C51 . H511 . 0.944 no
C51 . H513 . 0.948 no
C51 . H512 . 0.953 no
C52 . H521 . 0.933 no
C52 . H523 . 0.956 no
C52 . H522 . 0.967 no
C53 . H531 . 0.950 no
C53 . H533 . 0.959 no
C53 . H532 . 0.939 no
C54 . C55 . 1.542(3) yes
C54 . C56 . 1.522(3) yes
C54 . C57 . 1.523(3) yes
C54 . C155 . 1.524(5) yes
C54 . C156 . 1.537(5) yes
C54 . C157 . 1.543(4) yes
C55 . H551 . 0.944 no
C55 . H553 . 0.959 no
C55 . H552 . 0.959 no
C56 . H561 . 0.947 no
C56 . H563 . 0.961 no
C56 . H562 . 0.956 no
C57 . H571 . 0.956 no
C57 . H573 . 0.955 no
C57 . H572 . 0.950 no
C155 . H1551 . 0.957 no
C155 . H1553 . 0.955 no
C155 . H1552 . 0.960 no
C156 . H1561 . 0.953 no
C156 . H1563 . 0.955 no
C156 . H1562 . 0.958 no
C157 . H1571 . 0.954 no
C157 . H1572 . 0.954 no
C157 . H1573 . 0.956 no
C901 . C902 . 1.528(4) yes
C901 . C906 . 1.527(4) yes
C901 . H9011 . 0.956 no
C901 . H9012 . 0.961 no
C902 . C903 . 1.532(4) yes
C902 . H9022 . 0.947 no
C902 . H9021 . 0.978 no
C903 . C904 . 1.527(4) yes
C903 . H9031 . 0.961 no
C903 . H9032 . 0.965 no
C904 . C905 . 1.532(4) yes
C904 . H9041 . 0.965 no
C904 . H9042 . 0.973 no
C905 . C906 . 1.537(4) yes
C905 . H9052 . 0.958 no
C905 . H9051 . 0.953 no
C906 . H9061 . 0.960 no
C906 . H9062 . 0.974 no
C911 . C912 . 1.538(5) yes
C911 . C916 . 1.535(5) yes
C911 . H9111 . 0.967 no
C911 . H9112 . 0.972 no
C912 . C913 . 1.538(5) yes
C912 . H9122 . 0.967 no
C912 . H9121 . 0.966 no
C913 . C914 . 1.537(5) yes
C913 . H9131 . 0.970 no
C913 . H9132 . 0.970 no
C914 . C915 . 1.537(5) yes
C914 . H9141 . 0.967 no
C914 . H9142 . 0.967 no
C915 . C916 . 1.536(5) yes
C915 . H9152 . 0.969 no
C915 . H9151 . 0.969 no
C916 . H9161 . 0.964 no
C916 . H9162 . 0.967 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C6 . H61 . O40 1_556 131 0.93 2.43 3.119(2) yes
C32 . H323 . O39 . 128 0.95 2.43 3.103(3) yes
C32 . H322 . O41 . 122 0.95 2.53 3.142(3) yes
C44 . H441 . O41 3_556 167 0.96 2.57 3.506(9) yes
C144 . H441 . O41 3_556 143 1.09 2.57 3.500(9) yes
C48 . H483 . O36 1_455 148 0.96 2.37 3.225(3) yes
C52 . H521 . O35 2_665 165 0.93 2.58 3.486(3) yes
C55 . H551 . O36 3_455 150 0.94 2.54 3.391(9) yes
C56 . H561 . O36 3_455 150 0.95 2.56 3.416(9) yes
C157 . H1571 . O36 3_455 147 0.95 2.57 3.409(9) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 1 0 x .
1 2 0 x .
1 3 0 x .
0 4 0 x .
