#------------------------------------------------------------------------------
#$Date: 2020-12-26 03:41:19 +0200 (Sat, 26 Dec 2020) $
#$Revision: 260155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/98/1559870.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_1559870
loop_
_publ_author_name
'Solel, Ephrath'
'Pappo, Doron'
'Reany, Ofer'
'Mejuch, Tom'
'Gershoni-Poranne, Renana'
'Botoshansky, Mark'
'Stanger, Amnon'
'Keinan, Ehud'
_publ_section_title
;
 Flat corannulene: when a transition state becomes a stable molecule
;
_journal_issue                   48
_journal_name_full               'Chemical Science'
_journal_page_first              13015
_journal_page_last               13025
_journal_paper_doi               10.1039/D0SC04566G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C60 H94.33 O2.33 S10'
_chemical_formula_weight         1173.62
_chemical_name_common            'Keinan-58 Polymorph A'
_chemical_name_systematic        Decakis(t-butylsulfido)corannulene
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-15 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.793(4)
_cell_length_b                   20.793(4)
_cell_length_c                   16.882(3)
_cell_measurement_reflns_used    32950
_cell_measurement_temperature    240(1)
_cell_measurement_theta_max      24.73
_cell_measurement_theta_min      1.65
_cell_volume                     6321(2)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'TEXSAN  (MSC, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      240(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32950
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         1.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1899
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Mix of hexane-THF'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_coef       0.00290(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         7192
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.437
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0995
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2722
_reflns_number_gt                3595
_reflns_number_total             7198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0sc04566g2.cif
_cod_data_source_block           Keinan-58
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Trigonal' was changed to
'trigonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1559870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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_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
S1 S 0.388102(16) 0.135032(18) 0.60462(2) 0.08582(14) Uani 1 1 d D . .
S2 S 0.443385(16) 0.045415(17) 0.71565(2) 0.08309(13) Uani 1 1 d D . .
S3 S 0.507251(13) 0.060640(14) 0.89249(2) 0.06854(12) Uani 1 1 d D . .
S4 S 0.443262(16) 0.045684(16) 1.06969(2) 0.08222(13) Uani 1 1 d D . .
S5 S 0.388206(17) 0.133800(19) 1.18031(2) 0.08244(14) Uani 1 1 d D . .
S6 S 0.277721(17) 0.200032(19) 1.18106(2) 0.07963(14) Uani 1 1 d D . .
S7 S 0.224211(16) 0.287370(16) 1.06855(2) 0.08224(13) Uani 1 1 d D . .
S8 S 0.158891(14) 0.273612(14) 0.89259(2) 0.06905(12) Uani 1 1 d D . .
S9 S 0.224130(16) 0.287494(17) 0.71625(2) 0.08122(13) Uani 1 1 d D . .
S10 S 0.277775(17) 0.198992(19) 0.60356(2) 0.08322(14) Uani 1 1 d D . .
C1 C 0.37323(4) 0.13358(4) 0.71219(4) 0.0903(6) Uani 1 1 d D . .
C2 C 0.33467(3) 0.16383(4) 0.74149(6) 0.0733(5) Uani 1 1 d D . .
C3 C 0.33725(3) 0.16294(4) 0.82365(6) 0.0669(2) Uani 1 1 d D . .
C4 C 0.36784(4) 0.13838(5) 0.87969(4) 0.0669(2) Uani 1 1 d D . .
C5 C 0.40887(6) 0.10423(6) 0.84944(4) 0.1196(7) Uani 1 1 d D . .
C6 C 0.40672(4) 0.09749(4) 0.76528(4) 0.0780(5) Uani 1 1 d D . .
C7 C 0.43665(4) 0.08682(4) 0.91108(5) 0.1154(6) Uani 1 1 d D . .
C8 C 0.41601(4) 0.09108(3) 0.99742(5) 0.0809(5) Uani 1 1 d D . .
C9 C 0.37792(4) 0.12984(4) 1.01756(6) 0.1071(7) Uani 1 1 d D . .
C10 C 0.35060(4) 0.15245(4) 0.95340(5) 0.0669(2) Uani 1 1 d D . .
C11 C 0.35639(4) 0.14855(4) 1.08415(4) 0.0880(6) Uani 1 1 d D . .
C12 C 0.30772(4) 0.18382(4) 1.08606(4) 0.0951(7) Uani 1 1 d D . .
C13 C 0.28594(4) 0.20584(4) 1.01550(5) 0.0795(6) Uani 1 1 d D . .
C14 C 0.30939(4) 0.18658(4) 0.94488(5) 0.0669(2) Uani 1 1 d D . .
C15 C 0.30225(4) 0.19382(4) 0.86498(4) 0.0669(2) Uani 1 1 d D . .
C16 C 0.24909(4) 0.24009(4) 0.99291(5) 0.1389(8) Uani 1 1 d D . .
C17 C 0.22953(3) 0.24783(4) 0.90751(5) 0.1508(10) Uani 1 1 d D . .
C18 C 0.26157(5) 0.23053(5) 0.84123(4) 0.1083(7) Uani 1 1 d D . .
C19 C 0.26142(4) 0.23324(4) 0.76229(4) 0.1055(7) Uani 1 1 d D . .
C20 C 0.29327(4) 0.19571(4) 0.71003(5) 0.0990(7) Uani 1 1 d D . .
C21 C 0.59410(6) 0.15050(6) 0.89427(9) 0.0781(5) Uani 1 1 d . . .
C22 C 0.60916(11) 0.19231(12) 0.81205(11) 0.1904(13) Uani 1 1 d . . .
H22A H 0.5738 0.2087 0.8046 0.286 Uiso 1 1 calc R . .
H22B H 0.6043 0.1591 0.7700 0.286 Uiso 1 1 calc R . .
H22C H 0.6585 0.2345 0.8118 0.286 Uiso 1 1 calc R . .
C23 C 0.60468(11) 0.19611(14) 0.96454(15) 0.2411(15) Uani 1 1 d . . .
H23A H 0.5657 0.2080 0.9673 0.362 Uiso 1 1 calc R . .
H23B H 0.6518 0.2411 0.9612 0.362 Uiso 1 1 calc R . .
H23C H 0.6035 0.1691 1.0112 0.362 Uiso 1 1 calc R . .
C24 C 0.65543(6) 0.13611(7) 0.88372(16) 0.1868(11) Uani 1 1 d . . .
H24A H 0.6572 0.1079 0.9279 0.280 Uiso 1 1 calc R . .
H24B H 0.7013 0.1824 0.8806 0.280 Uiso 1 1 calc R . .
H24C H 0.6482 0.1085 0.8357 0.280 Uiso 1 1 calc R . .
C25 C 0.35996(3) -0.04810(4) 1.07854(4) 0.1098(6) Uani 1 1 d D . .
C26 C 0.38415(6) -0.08902(5) 1.13363(8) 0.2081(9) Uani 1 1 d D . .
H26A H 0.3853 -0.0725 1.1870 0.312 Uiso 1 1 calc R . .
H26B H 0.4328 -0.0793 1.1188 0.312 Uiso 1 1 calc R . .
H26C H 0.3497 -0.1414 1.1302 0.312 Uiso 1 1 calc R . .
C27 C 0.35192(12) -0.08402(7) 0.99853(7) 0.3351(13) Uani 1 1 d D . .
H27A H 0.3970 -0.0837 0.9856 0.503 Uiso 1 1 calc R . .
H27B H 0.3421 -0.0568 0.9590 0.503 Uiso 1 1 calc R . .
H27C H 0.3115 -0.1343 1.0001 0.503 Uiso 1 1 calc R . .
C28 C 0.29181(4) -0.04612(7) 1.10799(11) 0.1481(10) Uani 1 1 d D . .
H28A H 0.3023 -0.0222 1.1588 0.222 Uiso 1 1 calc R . .
H28B H 0.2509 -0.0959 1.1128 0.222 Uiso 1 1 calc R . .
H28C H 0.2793 -0.0190 1.0710 0.222 Uiso 1 1 calc R . .
C29 C 0.47609(5) 0.21987(5) 1.20112(5) 0.0831(6) Uani 1 1 d D . .
C30 C 0.53807(7) 0.22444(11) 1.15686(14) 0.3109(12) Uani 1 1 d D . .
H30A H 0.5456 0.1842 1.1719 0.466 Uiso 1 1 calc R . .
H30B H 0.5821 0.2708 1.1682 0.466 Uiso 1 1 calc R . .
H30C H 0.5275 0.2214 1.1012 0.466 Uiso 1 1 calc R . .
C31 C 0.47560(12) 0.28385(9) 1.17016(15) 0.2858(16) Uani 1 1 d D . .
H31A H 0.4397 0.2912 1.1984 0.429 Uiso 1 1 calc R . .
H31B H 0.4628 0.2764 1.1150 0.429 Uiso 1 1 calc R . .
H31C H 0.5240 0.3268 1.1763 0.429 Uiso 1 1 calc R . .
C32 C 0.46856(15) 0.22743(15) 1.28616(8) 0.2941(19) Uani 1 1 d D . .
H32A H 0.4685 0.1870 1.3136 0.441 Uiso 1 1 calc R . .
H32B H 0.4228 0.2267 1.2964 0.441 Uiso 1 1 calc R . .
H32C H 0.5094 0.2736 1.3044 0.441 Uiso 1 1 calc R . .
C33 C 0.18925(3) 0.11228(3) 1.19509(4) 0.0689(4) Uani 1 1 d D . .
C34 C 0.12746(5) 0.09372(9) 1.13393(8) 0.1765(10) Uani 1 1 d D . .
H34A H 0.1152 0.1325 1.1335 0.265 Uiso 1 1 calc R . .
H34B H 0.0842 0.0476 1.1478 0.265 Uiso 1 1 calc R . .
H34C H 0.1444 0.0895 1.0823 0.265 Uiso 1 1 calc R . .
C35 C 0.19127(7) 0.04068(5) 1.17741(17) 0.3316(16) Uani 1 1 d D . .
H35A H 0.2287 0.0394 1.2094 0.497 Uiso 1 1 calc R . .
H35B H 0.2026 0.0397 1.1224 0.497 Uiso 1 1 calc R . .
H35C H 0.1438 -0.0017 1.1893 0.497 Uiso 1 1 calc R . .
C36 C 0.16349(10) 0.11506(16) 1.27902(6) 0.338(2) Uani 1 1 d D . .
H36A H 0.2011 0.1212 1.3162 0.506 Uiso 1 1 calc R . .
H36B H 0.1184 0.0696 1.2902 0.506 Uiso 1 1 calc R . .
H36C H 0.1548 0.1561 1.2835 0.506 Uiso 1 1 calc R . .
C37 C 0.30451(3) 0.38062(4) 1.07533(4) 0.1129(6) Uani 1 1 d D . .
C38 C 0.37335(5) 0.38007(7) 1.09489(18) 0.2669(19) Uani 1 1 d D . .
H38A H 0.3708 0.3636 1.1485 0.400 Uiso 1 1 calc R . .
H38B H 0.4151 0.4293 1.0893 0.400 Uiso 1 1 calc R . .
H38C H 0.3790 0.3470 1.0596 0.400 Uiso 1 1 calc R . .
C39 C 0.28051(6) 0.42013(6) 1.12987(9) 0.2908(11) Uani 1 1 d D . .
H39A H 0.2679 0.3955 1.1803 0.436 Uiso 1 1 calc R . .
H39B H 0.2379 0.4203 1.1082 0.436 Uiso 1 1 calc R . .
H39C H 0.3201 0.4703 1.1366 0.436 Uiso 1 1 calc R . .
C40 C 0.3210(2) 0.41150(12) 0.99384(6) 0.317(3) Uani 1 1 d D . .
H40A H 0.2776 0.4095 0.9717 0.475 Uiso 1 1 calc R . .
H40B H 0.3355 0.3828 0.9616 0.475 Uiso 1 1 calc R . .
H40C H 0.3607 0.4621 0.9955 0.475 Uiso 1 1 calc R . .
C41 C 0.07261(5) 0.18070(6) 0.89544(8) 0.0641(4) Uani 1 1 d . . .
C42 C 0.07136(8) 0.13380(7) 0.82025(11) 0.1190(8) Uani 1 1 d . . .
H42A H 0.1145 0.1283 0.8209 0.178 Uiso 1 1 calc R . .
H42B H 0.0713 0.1592 0.7728 0.178 Uiso 1 1 calc R . .
H42C H 0.0275 0.0857 0.8218 0.178 Uiso 1 1 calc R . .
C43 C 0.07262(7) 0.13360(8) 0.95482(12) 0.1427(8) Uani 1 1 d . . .
H43A H 0.1161 0.1290 0.9496 0.214 Uiso 1 1 calc R . .
H43B H 0.0291 0.0855 0.9497 0.214 Uiso 1 1 calc R . .
H43C H 0.0727 0.1540 1.0058 0.214 Uiso 1 1 calc R . .
C44 C 0.01238(8) 0.20022(10) 0.88258(19) 0.2615(15) Uani 1 1 d . . .
H44A H 0.0254 0.2336 0.8384 0.392 Uiso 1 1 calc R . .
H44B H 0.0074 0.2237 0.9293 0.392 Uiso 1 1 calc R . .
H44C H -0.0338 0.1558 0.8718 0.392 Uiso 1 1 calc R . .
C45 C 0.30493(4) 0.38162(4) 0.71392(4) 0.0996(6) Uani 1 1 d D . .
C46 C 0.33190(14) 0.41288(12) 0.79083(6) 0.2884(18) Uani 1 1 d D . .
H46A H 0.3468 0.3824 0.8191 0.433 Uiso 1 1 calc R . .
H46B H 0.2932 0.4150 0.8197 0.433 Uiso 1 1 calc R . .
H46C H 0.3737 0.4621 0.7852 0.433 Uiso 1 1 calc R . .
C47 C 0.28955(8) 0.41783(7) 0.65068(8) 0.3760(16) Uani 1 1 d D . .
H47A H 0.2454 0.4197 0.6627 0.564 Uiso 1 1 calc R . .
H47B H 0.2824 0.3906 0.6024 0.564 Uiso 1 1 calc R . .
H47C H 0.3306 0.4674 0.6445 0.564 Uiso 1 1 calc R . .
C48 C 0.36891(5) 0.38318(7) 0.68095(13) 0.2412(17) Uani 1 1 d D . .
H48A H 0.3848 0.3570 0.7153 0.362 Uiso 1 1 calc R . .
H48B H 0.4081 0.4338 0.6755 0.362 Uiso 1 1 calc R . .
H48C H 0.3568 0.3598 0.6299 0.362 Uiso 1 1 calc R . .
C49 C 0.18792(4) 0.10891(4) 0.59093(4) 0.1310(7) Uani 1 1 d D . .
C50 C 0.12484(6) 0.10342(11) 0.64298(10) 0.2871(19) Uani 1 1 d D . .
H50A H 0.1171 0.1443 0.6315 0.431 Uiso 1 1 calc R . .
H50B H 0.1379 0.1050 0.6978 0.431 Uiso 1 1 calc R . .
H50C H 0.0801 0.0575 0.6322 0.431 Uiso 1 1 calc R . .
C51 C 0.16350(10) 0.11539(14) 0.50716(6) 0.347(2) Uani 1 1 d D . .
H51A H 0.1683 0.1635 0.5005 0.520 Uiso 1 1 calc R . .
H51B H 0.1126 0.0777 0.4994 0.520 Uiso 1 1 calc R . .
H51C H 0.1942 0.1091 0.4691 0.520 Uiso 1 1 calc R . .
C52 C 0.19508(6) 0.04213(5) 0.61661(15) 0.2432(16) Uani 1 1 d D . .
H52A H 0.2392 0.0460 0.5938 0.365 Uiso 1 1 calc R . .
H52B H 0.1525 -0.0028 0.5988 0.365 Uiso 1 1 calc R . .
H52C H 0.1981 0.0414 0.6733 0.365 Uiso 1 1 calc R . .
C53 C 0.47290(4) 0.21785(4) 0.57659(4) 0.2295(8) Uani 1 1 d D . .
C54 C 0.46988(5) 0.28270(4) 0.61589(6) 0.2295(8) Uani 1 1 d D . .
H54A H 0.4800 0.2835 0.6715 0.344 Uiso 1 1 calc R . .
H54B H 0.4214 0.2767 0.6087 0.344 Uiso 1 1 calc R . .
H54C H 0.5064 0.3285 0.5922 0.344 Uiso 1 1 calc R . .
C55 C 0.46803(6) 0.21875(6) 0.48553(4) 0.2295(8) Uani 1 1 d D . .
H55A H 0.4624 0.1733 0.4645 0.344 Uiso 1 1 calc R . .
H55B H 0.5126 0.2600 0.4649 0.344 Uiso 1 1 calc R . .
H55C H 0.4261 0.2235 0.4705 0.344 Uiso 1 1 calc R . .
C56 C 0.53572(3) 0.20646(5) 0.60764(7) 0.2295(8) Uani 1 1 d D . .
H56A H 0.5352 0.2063 0.6645 0.344 Uiso 1 1 calc R . .
H56B H 0.5825 0.2461 0.5892 0.344 Uiso 1 1 calc R . .
H56C H 0.5288 0.1599 0.5887 0.344 Uiso 1 1 calc R . .
C57 C 0.35879(7) -0.05030(7) 0.71245(10) 0.0971(7) Uani 1 1 d . . .
C58 C 0.29315(8) -0.04803(9) 0.67695(12) 0.1245(9) Uani 1 1 d . . .
H58A H 0.3098 -0.0128 0.6343 0.187 Uiso 1 1 calc R . .
H58B H 0.2701 -0.0335 0.7169 0.187 Uiso 1 1 calc R . .
H58C H 0.2579 -0.0964 0.6572 0.187 Uiso 1 1 calc R . .
C59 C 0.37266(12) -0.09335(10) 0.64957(17) 0.2736(13) Uani 1 1 d . . .
H59A H 0.3762 -0.0711 0.5988 0.410 Uiso 1 1 calc R . .
H59B H 0.3324 -0.1437 0.6491 0.410 Uiso 1 1 calc R . .
H59C H 0.4183 -0.0927 0.6608 0.410 Uiso 1 1 calc R . .
C60 C 0.34877(15) -0.08670(9) 0.78558(14) 0.3246(14) Uani 1 1 d . . .
H60A H 0.3411 -0.0591 0.8265 0.487 Uiso 1 1 calc R . .
H60B H 0.3921 -0.0901 0.7976 0.487 Uiso 1 1 calc R . .
H60C H 0.3062 -0.1357 0.7825 0.487 Uiso 1 1 calc R . .
O2 O 0.0251(3) 0.3054(2) 0.3878(3) 0.637(4) Uani 1 1 d . . .
H2A H 0.0627 0.3218 0.4279 0.765 Uiso 1 1 d R . .
H2B H -0.0107 0.3218 0.3889 0.765 Uiso 1 1 d R . .
O3 O 0.4669(3) 0.4529(3) 0.3640(2) 0.637(4) Uani 1 1 d . . .
H3A H 0.5175 0.4713 0.3484 0.765 Uiso 1 1 d R . .
H3B H 0.4560 0.4713 0.4113 0.765 Uiso 1 1 d R . .
O1 O 0.3437(6) 0.7259(3) 0.5514(4) 0.752(5) Uani 0.33 1 d P . .
H1 H 0.3930 0.7473 0.5726 0.902 Uiso 0.33 1 d PR . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C53 S1 C1 110.50(3) . . ?
C6 S2 C57 101.23(6) . . ?
C7 S3 C21 102.79(5) . . ?
C8 S4 C25 103.44(3) . . ?
C11 S5 C29 105.76(4) . . ?
C12 S6 C33 101.25(3) . . ?
C37 S7 C16 105.05(3) . . ?
C17 S8 C41 101.05(5) . . ?
C19 S9 C45 102.84(4) . . ?
C20 S10 C49 100.34(3) . . ?
C2 C1 C6 122.51(8) . . ?
C2 C1 S1 119.52(7) . . ?
C6 C1 S1 117.97(6) . . ?
C1 C2 C3 109.09(8) . . ?
C1 C2 C20 136.42(10) . . ?
C3 C2 C20 114.48(8) . . ?
C4 C3 C15 105.99(8) . . ?
C4 C3 C2 136.16(9) . . ?
C15 C3 C2 117.85(8) . . ?
C10 C4 C3 109.14(9) . . ?
C10 C4 C5 135.05(9) . . ?
C3 C4 C5 115.81(7) . . ?
C7 C5 C6 138.75(12) . . ?
C7 C5 C4 107.52(7) . . ?
C6 C5 C4 113.71(10) . . ?
C5 C6 C1 122.09(9) . . ?
C5 C6 S2 121.17(8) . . ?
C1 C6 S2 116.74(6) . . ?
C5 C7 C8 123.88(9) . . ?
C5 C7 S3 118.07(8) . . ?
C8 C7 S3 117.98(6) . . ?
C9 C8 C7 120.65(8) . . ?
C9 C8 S4 123.02(7) . . ?
C7 C8 S4 116.33(7) . . ?
C11 C9 C10 107.44(9) . . ?
C11 C9 C8 136.58(9) . . ?
C10 C9 C8 115.86(8) . . ?
C14 C10 C4 108.37(8) . . ?
C14 C10 C9 135.78(8) . . ?
C4 C10 C9 115.86(9) . . ?
C9 C11 C12 123.99(8) . . ?
C9 C11 S5 119.58(8) . . ?
C12 C11 S5 116.41(5) . . ?
C13 C12 C11 122.13(7) . . ?
C13 C12 S6 118.98(8) . . ?
C11 C12 S6 118.89(6) . . ?
C16 C13 C14 106.27(8) . . ?
C16 C13 C12 140.08(9) . . ?
C14 C13 C12 113.65(9) . . ?
C10 C14 C15 106.89(8) . . ?
C10 C14 C13 116.83(8) . . ?
C15 C14 C13 136.28(9) . . ?
C14 C15 C3 109.59(9) . . ?
C14 C15 C18 116.90(8) . . ?
C3 C15 C18 133.50(7) . . ?
C13 C16 C17 125.39(8) . . ?
C13 C16 S7 118.49(7) . . ?
C17 C16 S7 116.01(7) . . ?
C18 C17 C16 121.81(8) . . ?
C18 C17 S8 120.71(7) . . ?
C16 C17 S8 117.34(6) . . ?
C19 C18 C17 139.13(11) . . ?
C19 C18 C15 108.22(9) . . ?
C17 C18 C15 112.45(7) . . ?
C18 C19 C20 122.93(10) . . ?
C18 C19 S9 117.44(9) . . ?
C20 C19 S9 119.60(6) . . ?
C2 C20 C19 122.55(8) . . ?
C2 C20 S10 122.73(7) . . ?
C19 C20 S10 114.66(7) . . ?
C24 C21 C23 111.58(16) . . ?
C24 C21 C22 93.00(16) . . ?
C23 C21 C22 115.46(16) . . ?
C24 C21 S3 107.74(9) . . ?
C23 C21 S3 115.12(11) . . ?
C22 C21 S3 111.58(10) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 104.97(11) . . ?
C26 C25 C28 113.07(9) . . ?
C27 C25 C28 115.53(12) . . ?
C26 C25 S4 104.08(5) . . ?
C27 C25 S4 105.17(6) . . ?
C28 C25 S4 112.96(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 99.76(14) . . ?
C31 C29 C32 101.97(18) . . ?
C30 C29 C32 129.66(17) . . ?
C31 C29 S5 111.59(10) . . ?
C30 C29 S5 112.49(9) . . ?
C32 C29 S5 100.62(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C35 113.36(16) . . ?
C36 C33 C34 111.56(10) . . ?
C35 C33 C34 92.89(11) . . ?
C36 C33 S6 106.06(8) . . ?
C35 C33 S6 115.80(7) . . ?
C34 C33 S6 117.11(7) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 117.64(13) . . ?
C38 C37 C40 101.3(2) . . ?
C39 C37 C40 114.00(16) . . ?
C38 C37 S7 112.47(7) . . ?
C39 C37 S7 104.25(5) . . ?
C40 C37 S7 107.02(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C44 125.42(14) . . ?
C43 C41 C42 98.50(13) . . ?
C44 C41 C42 106.72(15) . . ?
C43 C41 S8 113.93(8) . . ?
C44 C41 S8 102.40(9) . . ?
C42 C41 S8 109.02(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C47 98.51(11) . . ?
C48 C45 C46 101.18(15) . . ?
C47 C45 C46 125.18(14) . . ?
C48 C45 S9 112.24(8) . . ?
C47 C45 S9 104.52(6) . . ?
C46 C45 S9 113.95(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C51 C49 C52 121.87(15) . . ?
C51 C49 C50 103.11(12) . . ?
C52 C49 C50 103.73(12) . . ?
C51 C49 S10 102.99(8) . . ?
C52 C49 S10 111.84(6) . . ?
C50 C49 S10 113.28(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C56 C53 C54 113.65(7) . . ?
C56 C53 C55 114.17(8) . . ?
C54 C53 C55 112.92(8) . . ?
C56 C53 S1 105.33(5) . . ?
C54 C53 S1 106.00(6) . . ?
C55 C53 S1 103.54(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 C57 C59 108.62(18) . . ?
C60 C57 C58 118.08(17) . . ?
C59 C57 C58 100.55(16) . . ?
C60 C57 S2 110.57(12) . . ?
C59 C57 S2 107.01(10) . . ?
C58 C57 S2 111.00(11) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H2A O2 H2B 120.0 . . ?
H3A O3 H3B 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C53 1.8061(7) . ?
S1 C1 1.8399(9) . ?
S2 C6 1.8114(10) . ?
S2 C57 1.8860(12) . ?
S3 C7 1.8301(11) . ?
S3 C21 1.8382(10) . ?
S4 C8 1.7988(10) . ?
S4 C25 1.8568(7) . ?
S5 C11 1.8358(9) . ?
S5 C29 1.8425(9) . ?
S6 C12 1.8126(9) . ?
S6 C33 1.8474(7) . ?
S7 C37 1.8229(7) . ?
S7 C16 1.8366(10) . ?
S8 C17 1.8153(10) . ?
S8 C41 1.8674(9) . ?
S9 C19 1.8311(11) . ?
S9 C45 1.8348(7) . ?
S10 C20 1.8334(10) . ?
S10 C49 1.8828(7) . ?
C1 C2 1.3369(13) . ?
C1 C6 1.5406(13) . ?
C2 C3 1.3886(15) . ?
C2 C20 1.4258(13) . ?
C3 C4 1.3730(13) . ?
C3 C15 1.3768(13) . ?
C4 C10 1.3666(12) . ?
C4 C5 1.4486(18) . ?
C5 C7 1.3254(14) . ?
C5 C6 1.4262(10) . ?
C7 C8 1.5343(12) . ?
C8 C9 1.4252(13) . ?
C9 C11 1.3378(13) . ?
C9 C10 1.4085(13) . ?
C10 C14 1.3662(13) . ?
C11 C12 1.5182(15) . ?
C12 C13 1.4286(12) . ?
C13 C16 1.3362(14) . ?
C13 C14 1.4193(13) . ?
C14 C15 1.3735(11) . ?
C15 C18 1.4507(17) . ?
C16 C17 1.5283(13) . ?
C17 C18 1.4371(13) . ?
C18 C19 1.3338(11) . ?
C19 C20 1.5307(14) . ?
C21 C24 1.459(2) . ?
C21 C23 1.465(3) . ?
C21 C22 1.584(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.5067(16) . ?
C25 C27 1.5116(14) . ?
C25 C28 1.5216(15) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C31 1.434(2) . ?
C29 C30 1.451(2) . ?
C29 C32 1.4612(18) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C36 1.5260(16) . ?
C33 C35 1.5393(16) . ?
C33 C34 1.5396(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.4745(16) . ?
C37 C39 1.4771(17) . ?
C37 C40 1.4839(15) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C43 1.402(2) . ?
C41 C44 1.513(3) . ?
C41 C42 1.593(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C48 1.4273(17) . ?
C45 C47 1.4317(18) . ?
C45 C46 1.4347(14) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C51 1.5310(17) . ?
C49 C52 1.5314(16) . ?
C49 C50 1.5347(17) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C56 1.5319(13) . ?
C53 C54 1.5320(13) . ?
C53 C55 1.5412(11) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C60 1.408(3) . ?
C57 C59 1.506(3) . ?
C57 C58 1.513(3) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
O2 H2A 0.9601 . ?
O2 H2B 0.9599 . ?
O3 H3A 0.9600 . ?
O3 H3B 0.9599 . ?
O1 H1 0.9600 . ?
