# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 2069939'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2021-03-12 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   13.1197(4)
_cell_length_b                   15.7488(5)
_cell_length_c                   16.2572(5)
_cell_angle_alpha                103.5302(9)
_cell_angle_beta                 99.6156(9)
_cell_angle_gamma                105.3475(9)
_cell_volume                     3054.01(17)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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 0.3331 0.5567 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'


_cell_formula_units_Z            2


_chemical_formula_sum            'C59 H71 N1 O14 S5'
_chemical_formula_moiety         'C58 H68 O12 S5, C H3 N O2'
_chemical_compound_source        .
_chemical_formula_weight         1178.54


_cell_measurement_reflns_used    316
_cell_measurement_theta_min      12
_cell_measurement_theta_max      57
_cell_measurement_temperature    200

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.330
_exptl_crystal_size_mid          0.346
_exptl_crystal_size_max          0.396

_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248.000
_exptl_absorpt_coefficient_mu    2.268

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_T_max  0.47
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      200
_diffrn_ambient_pressure         101
_diffrn_reflns_number            97564
_diffrn_reflns_av_unetI/netI     0.038
_reflns_number_total             11990
_diffrn_reflns_av_R_equivalents  0.028


_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         72.208
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        72.208
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -19
_reflns_limit_k_max              18
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   2.20
_oxford_diffrn_Wilson_scale      83.97

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.50
_refine_diff_density_max         0.50


_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     98
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11988
_oxford_refine_ls_R_factor_ref   0.0393
_refine_ls_wR_factor_ref         0.1038
_refine_ls_goodness_of_fit_ref   0.9754
_refine_ls_shift/su_max          0.0013893
_refine_ls_shift/su_mean         0.0000627


_oxford_reflns_number_all        11990
_refine_ls_R_factor_all          0.0395
_refine_ls_wR_factor_all         0.1041

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11362
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.1024


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 2.07P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;


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 -0.00881(15) 0.23931(14) 0.84105(12) 0.0386 1.0000 Uani . . . . . .
C2 C 0.02344(18) 0.31837(14) 0.81582(15) 0.0493 1.0000 Uani . . . . . .
C3 C -0.0384(2) 0.32444(17) 0.74103(17) 0.0619 1.0000 Uani . . . . . .
C4 C -0.1317(2) 0.25335(19) 0.69394(16) 0.0632 1.0000 Uani . . . . . .
C5 C -0.16343(19) 0.17552(17) 0.71881(16) 0.0571 1.0000 Uani . . . . . .
C6 C -0.10233(17) 0.16755(16) 0.79288(15) 0.0491 1.0000 Uani . . . . . .
S7 S 0.06708(4) 0.22945(4) 0.93653(3) 0.0481 1.0000 Uani . . . . . .
O8 O 0.11323(14) 0.31937(14) 0.99834(10) 0.0659 1.0000 Uani . . . . . .
O9 O -0.00282(14) 0.15723(16) 0.96058(12) 0.0724 1.0000 Uani . . . . . .
C10 C 0.17504(15) 0.18785(14) 0.90773(11) 0.0364 1.0000 Uani . . . . . .
C11 C 0.26498(14) 0.24328(12) 0.88892(10) 0.0310 1.0000 Uani . . . . . .
C12 C 0.34688(13) 0.20433(11) 0.87178(10) 0.0282 1.0000 Uani . . . . . .
C13 C 0.33807(14) 0.11498(12) 0.87351(10) 0.0301 1.0000 Uani . . . . . .
C14 C 0.24761(14) 0.05977(12) 0.89164(11) 0.0335 1.0000 Uani . . . . . .
C15 C 0.16640(15) 0.09806(14) 0.90816(11) 0.0380 1.0000 Uani . . . . . .
S16 S 0.46268(3) 0.26149(3) 0.83883(2) 0.0281 1.0000 Uani . . . . . .
O17 O 0.49705(11) 0.35892(8) 0.87971(8) 0.0394 1.0000 Uani . . . . . .
O18 O 0.54154(9) 0.21487(9) 0.85192(8) 0.0348 1.0000 Uani . . . . . .
C19 C 0.40906(12) 0.24273(10) 0.72604(10) 0.0245 1.0000 Uani . . . . . .
C20 C 0.38775(11) 0.15765(10) 0.66461(10) 0.0214 1.0000 Uani . . . . . .
C21 C 0.33560(11) 0.14796(10) 0.57920(9) 0.0211 1.0000 Uani . . . . . .
C22 C 0.30980(13) 0.22087(10) 0.55596(10) 0.0260 1.0000 Uani . . . . . .
C23 C 0.33687(14) 0.30702(11) 0.61682(11) 0.0297 1.0000 Uani . . . . . .
C24 C 0.38488(13) 0.31561(11) 0.70227(11) 0.0295 1.0000 Uani . . . . . .
S25 S 0.30719(3) 0.04472(2) 0.49338(2) 0.0196 1.0000 Uani . . . . . .
O26 O 0.22717(9) 0.04723(7) 0.42237(7) 0.0268 1.0000 Uani . . . . . .
O27 O 0.40933(9) 0.03796(7) 0.47651(7) 0.0282 1.0000 Uani . . . . . .
C28 C 0.25055(11) -0.05081(9) 0.52954(9) 0.0192 1.0000 Uani . . . . . .
C29 C 0.15301(11) -0.06052(10) 0.55478(9) 0.0200 1.0000 Uani . . . . . .
C30 C 0.10408(11) -0.14382(10) 0.56960(9) 0.0216 1.0000 Uani . . . . . .
O31 O -0.00101(8) -0.15709(8) 0.58017(8) 0.0278 1.0000 Uani . . . . . .
C32 C -0.03427(12) -0.20279(10) 0.63887(10) 0.0242 1.0000 Uani . . . . . .
C33 C -0.10782(12) -0.17440(11) 0.68102(10) 0.0272 1.0000 Uani . . . . . .
C34 C -0.15485(13) -0.22112(12) 0.73528(11) 0.0298 1.0000 Uani . . . . . .
C35 C -0.12359(14) -0.29650(12) 0.74567(12) 0.0331 1.0000 Uani . . . . . .
C36 C -0.04833(13) -0.32410(11) 0.70375(11) 0.0296 1.0000 Uani . . . . . .
C37 C -0.00174(12) -0.27784(10) 0.64843(10) 0.0248 1.0000 Uani . . . . . .
S38 S 0.08463(3) -0.31552(2) 0.58628(3) 0.0271 1.0000 Uani . . . . . .
C39 C 0.15471(11) -0.21156(10) 0.56690(9) 0.0214 1.0000 Uani . . . . . .
C40 C 0.25645(12) -0.19981(10) 0.54490(10) 0.0217 1.0000 Uani . . . . . .
C41 C 0.30123(11) -0.11827(10) 0.52537(9) 0.0210 1.0000 Uani . . . . . .
S42 S -0.01726(4) -0.42213(3) 0.72285(3) 0.0347 1.0000 Uani . . . . . .
O43 O 0.00812(11) -0.47073(8) 0.64710(9) 0.0392 1.0000 Uani . . . . . .
O44 O -0.10329(13) -0.47007(11) 0.75532(13) 0.0594 1.0000 Uani . . . . . .
C45 C 0.10187(17) -0.37517(13) 0.80834(13) 0.0409 1.0000 Uani . . . . . .
C46 C 0.0934(3) -0.3443(2) 0.89338(15) 0.0724 1.0000 Uani . . . . . .
C47 C 0.1866(4) -0.3055(3) 0.95879(19) 0.1043 1.0000 Uani . . . . . .
C48 C 0.2856(4) -0.2987(2) 0.9410(2) 0.1054 1.0000 Uani . . . . . .
C49 C 0.2956(2) -0.3295(2) 0.8564(2) 0.0801 1.0000 Uani . . . . . .
C50 C 0.20172(18) -0.36905(15) 0.78903(15) 0.0499 1.0000 Uani . . . . . .
O51 O 0.26899(11) 0.32806(9) 0.88107(8) 0.0370 1.0000 Uani . . . . . .
C52 C 0.32856(19) 0.40652(14) 0.95868(13) 0.0484 1.0000 Uani . . . . . .
C53 C 0.3388(3) 0.49021(16) 0.92989(19) 0.0736 1.0000 Uani . . . . . .
O54 O 0.41138(9) 0.08609(7) 0.68806(7) 0.0249 1.0000 Uani . . . . . .
C55 C 0.52087(14) 0.08230(13) 0.68317(12) 0.0338 1.0000 Uani . . . . . .
C56 C 0.54264(19) 0.01403(16) 0.72865(15) 0.0499 1.0000 Uani . . . . . .
O57 O 0.10914(9) 0.00858(7) 0.55779(7) 0.0243 1.0000 Uani . . . . . .
C58 C 0.06427(16) 0.03810(12) 0.63085(12) 0.0349 1.0000 Uani . . . . . .
C59 C 0.08373(16) 0.13916(13) 0.64793(13) 0.0398 1.0000 Uani . . . . . .
C60 C 0.24242(16) -0.03811(13) 0.89315(13) 0.0408 1.0000 Uani . . . . . .
C61 C 0.2572(3) -0.09062(17) 0.80688(18) 0.0713 1.0000 Uani . . . . . .
C62 C 0.1327(2) -0.0907(2) 0.9041(2) 0.0797 1.0000 Uani . . . . . .
C63 C 0.3325(3) -0.0323(2) 0.9682(2) 0.0786 1.0000 Uani . . . . . .
C64 C 0.31027(19) 0.38803(13) 0.59163(13) 0.0472 1.0000 Uani D U . . . .
C65 C 0.1857(3) 0.3724(3) 0.5883(3) 0.0846 0.837(5) Uani D U P 1 1 .
C66 C 0.3722(4) 0.47830(18) 0.6590(3) 0.0863 0.837(5) Uani D U P 1 1 .
C67 C 0.3230(4) 0.3869(2) 0.5001(3) 0.0752 0.837(5) Uani D U P 1 1 .
C165 C 0.4319(13) 0.4699(9) 0.6182(10) 0.0552 0.163(5) Uani D U P 1 2 .
C166 C 0.2421(13) 0.4227(9) 0.6378(10) 0.0588 0.163(5) Uani D U P 1 2 .
C167 C 0.2618(14) 0.3699(11) 0.5024(11) 0.0611 0.163(5) Uani D U P 1 2 .
C68 C 0.31884(13) -0.27058(10) 0.54299(12) 0.0285 1.0000 Uani . . . . . .
C69 C 0.42213(15) -0.24155(13) 0.50997(15) 0.0425 1.0000 Uani . . . . . .
C70 C 0.24975(16) -0.36659(11) 0.48164(14) 0.0396 1.0000 Uani . . . . . .
C71 C 0.35572(15) -0.27414(13) 0.63650(14) 0.0404 1.0000 Uani . . . . . .
C72 C -0.23821(15) -0.19013(15) 0.77991(12) 0.0405 1.0000 Uani D U . . . .
C73 C -0.3309(3) -0.1890(4) 0.7138(2) 0.0640 0.736(6) Uani D U P 2 1 .
C74 C -0.2813(4) -0.2492(4) 0.8361(3) 0.0669 0.736(6) Uani D U P 2 1 .
C75 C -0.1801(4) -0.0903(3) 0.8415(4) 0.0941 0.736(6) Uani D U P 2 1 .
C173 C -0.3553(8) -0.2626(11) 0.7215(8) 0.0908 0.264(6) Uani D U P 2 2 .
C174 C -0.2248(8) -0.2008(7) 0.8675(6) 0.0424 0.264(6) Uani D U P 2 2 .
C175 C -0.2318(11) -0.0935(8) 0.7852(8) 0.0706 0.264(6) Uani D U P 2 2 .
N901 N 0.6844(2) 0.4368(2) 0.78547(19) 0.0763 1.0000 Uani . . . . . .
C902 C 0.7593(2) 0.4290(2) 0.8569(2) 0.0749 1.0000 Uani . . . . . .
O903 O 0.6597(2) 0.5068(2) 0.7983(3) 0.1255 1.0000 Uani . . . . . .
O904 O 0.6496(2) 0.3740(2) 0.72002(17) 0.1296 1.0000 Uani . . . . . .
H21 H 0.0879 0.3673 0.8500 0.0566 1.0000 Uiso R . . . . .
H31 H -0.0175 0.3757 0.7198 0.0689 1.0000 Uiso R . . . . .
H41 H -0.1739 0.2581 0.6428 0.0703 1.0000 Uiso R . . . . .
H51 H -0.2274 0.1271 0.6860 0.0655 1.0000 Uiso R . . . . .
H61 H -0.1242 0.1136 0.8105 0.0556 1.0000 Uiso R . . . . .
H131 H 0.3955 0.0905 0.8607 0.0321 1.0000 Uiso R . . . . .
H151 H 0.1040 0.0619 0.9193 0.0430 1.0000 Uiso R . . . . .
H221 H 0.2749 0.2110 0.4984 0.0284 1.0000 Uiso R . . . . .
H241 H 0.4020 0.3709 0.7461 0.0320 1.0000 Uiso R . . . . .
H331 H -0.1259 -0.1214 0.6720 0.0281 1.0000 Uiso R . . . . .
H351 H -0.1523 -0.3284 0.7835 0.0350 1.0000 Uiso R . . . . .
H411 H 0.3683 -0.1080 0.5079 0.0210 1.0000 Uiso R . . . . .
H461 H 0.0244 -0.3487 0.9058 0.0840 1.0000 Uiso R . . . . .
H471 H 0.1823 -0.2857 1.0162 0.1156 1.0000 Uiso R . . . . .
H481 H 0.3482 -0.2720 0.9854 0.1134 1.0000 Uiso R . . . . .
H491 H 0.3663 -0.3227 0.8447 0.0923 1.0000 Uiso R . . . . .
H501 H 0.2052 -0.3891 0.7321 0.0555 1.0000 Uiso R . . . . .
H521 H 0.2860 0.4066 1.0033 0.0552 1.0000 Uiso R . . . . .
H522 H 0.4010 0.4026 0.9823 0.0549 1.0000 Uiso R . . . . .
H533 H 0.3711 0.5421 0.9812 0.1087 1.0000 Uiso R . . . . .
H532 H 0.2673 0.4899 0.9029 0.1090 1.0000 Uiso R . . . . .
H531 H 0.3876 0.4914 0.8907 0.1089 1.0000 Uiso R . . . . .
H551 H 0.5737 0.1448 0.7136 0.0379 1.0000 Uiso R . . . . .
H552 H 0.5217 0.0643 0.6221 0.0380 1.0000 Uiso R . . . . .
H563 H 0.6114 0.0055 0.7255 0.0692 1.0000 Uiso R . . . . .
H562 H 0.5442 0.0343 0.7907 0.0680 1.0000 Uiso R . . . . .
H561 H 0.4859 -0.0438 0.7037 0.0686 1.0000 Uiso R . . . . .
H581 H 0.1026 0.0273 0.6837 0.0390 1.0000 Uiso R . . . . .
H582 H -0.0146 0.0050 0.6191 0.0397 1.0000 Uiso R . . . . .
H593 H 0.0491 0.1621 0.6926 0.0541 1.0000 Uiso R . . . . .
H592 H 0.1609 0.1741 0.6691 0.0542 1.0000 Uiso R . . . . .
H591 H 0.0548 0.1541 0.5973 0.0546 1.0000 Uiso R . . . . .
H611 H 0.2539 -0.1527 0.8081 0.1001 1.0000 Uiso R . . . . .
H612 H 0.3287 -0.0589 0.7986 0.1001 1.0000 Uiso R . . . . .
H613 H 0.1979 -0.0930 0.7592 0.1004 1.0000 Uiso R . . . . .
H623 H 0.1308 -0.1542 0.9002 0.1128 1.0000 Uiso R . . . . .
H622 H 0.1228 -0.0628 0.9593 0.1131 1.0000 Uiso R . . . . .
H621 H 0.0748 -0.0917 0.8562 0.1130 1.0000 Uiso R . . . . .
H631 H 0.3311 -0.0952 0.9659 0.1153 1.0000 Uiso R . . . . .
H632 H 0.3170 -0.0018 1.0228 0.1155 1.0000 Uiso R . . . . .
H633 H 0.4020 0.0033 0.9585 0.1156 1.0000 Uiso R . . . . .
H653 H 0.1631 0.4204 0.5694 0.1011 0.837(5) Uiso R . P 1 1 .
H652 H 0.1707 0.3717 0.6453 0.1013 0.837(5) Uiso R . P 1 1 .
H651 H 0.1447 0.3134 0.5451 0.1008 0.837(5) Uiso R . P 1 1 .
H661 H 0.3474 0.5245 0.6380 0.0991 0.837(5) Uiso R . P 1 1 .
H662 H 0.3500 0.4739 0.7125 0.0990 0.837(5) Uiso R . P 1 1 .
H663 H 0.4518 0.4911 0.6659 0.0997 0.837(5) Uiso R . P 1 1 .
H673 H 0.2976 0.4341 0.4826 0.0961 0.837(5) Uiso R . P 1 1 .
H672 H 0.4032 0.4058 0.5114 0.0952 0.837(5) Uiso R . P 1 1 .
H671 H 0.2880 0.3280 0.4573 0.0963 0.837(5) Uiso R . P 1 1 .
H1653 H 0.4179 0.5233 0.6060 0.0881 0.163(5) Uiso R . P 1 2 .
H1652 H 0.4550 0.4797 0.6803 0.0882 0.163(5) Uiso R . P 1 2 .
H1651 H 0.4879 0.4574 0.5899 0.0876 0.163(5) Uiso R . P 1 2 .
H1661 H 0.2156 0.4626 0.6090 0.0850 0.163(5) Uiso R . P 1 2 .
H1662 H 0.2638 0.4511 0.6996 0.0849 0.163(5) Uiso R . P 1 2 .
H1663 H 0.1851 0.3648 0.6248 0.0853 0.163(5) Uiso R . P 1 2 .
H1673 H 0.2490 0.4230 0.4887 0.0720 0.163(5) Uiso R . P 1 2 .
H1672 H 0.3240 0.3590 0.4822 0.0721 0.163(5) Uiso R . P 1 2 .
H1671 H 0.1977 0.3176 0.4757 0.0718 0.163(5) Uiso R . P 1 2 .
H691 H 0.4575 -0.2877 0.5088 0.0578 1.0000 Uiso R . . . . .
H692 H 0.4718 -0.1835 0.5473 0.0573 1.0000 Uiso R . . . . .
H693 H 0.4029 -0.2381 0.4500 0.0576 1.0000 Uiso R . . . . .
H703 H 0.2961 -0.4056 0.4757 0.0554 1.0000 Uiso R . . . . .
H702 H 0.1904 -0.3963 0.5043 0.0552 1.0000 Uiso R . . . . .
H701 H 0.2188 -0.3636 0.4226 0.0555 1.0000 Uiso R . . . . .
H711 H 0.3961 -0.3180 0.6336 0.0557 1.0000 Uiso R . . . . .
H712 H 0.2922 -0.2947 0.6597 0.0564 1.0000 Uiso R . . . . .
H713 H 0.4039 -0.2139 0.6761 0.0565 1.0000 Uiso R . . . . .
H733 H -0.3859 -0.1728 0.7451 0.0900 0.736(6) Uiso R . P 2 1 .
H732 H -0.3628 -0.2470 0.6676 0.0911 0.736(6) Uiso R . P 2 1 .
H731 H -0.3005 -0.1384 0.6897 0.0898 0.736(6) Uiso R . P 2 1 .
H741 H -0.3297 -0.2221 0.8675 0.0961 0.736(6) Uiso R . P 2 1 .
H742 H -0.2189 -0.2529 0.8798 0.0964 0.736(6) Uiso R . P 2 1 .
H743 H -0.3259 -0.3107 0.7967 0.0959 0.736(6) Uiso R . P 2 1 .
H753 H -0.2336 -0.0656 0.8673 0.1314 0.736(6) Uiso R . P 2 1 .
H752 H -0.1258 -0.0968 0.8882 0.1311 0.736(6) Uiso R . P 2 1 .
H751 H -0.1425 -0.0491 0.8098 0.1315 0.736(6) Uiso R . P 2 1 .
H1731 H -0.4125 -0.2403 0.7419 0.1211 0.264(6) Uiso R . P 2 2 .
H1732 H -0.3688 -0.3252 0.7242 0.1206 0.264(6) Uiso R . P 2 2 .
H1733 H -0.3568 -0.2612 0.6621 0.1214 0.264(6) Uiso R . P 2 2 .
H1743 H -0.2769 -0.1815 0.8967 0.0729 0.264(6) Uiso R . P 2 2 .
H1742 H -0.2334 -0.2649 0.8638 0.0733 0.264(6) Uiso R . P 2 2 .
H1741 H -0.1531 -0.1656 0.9036 0.0728 0.264(6) Uiso R . P 2 2 .
H1753 H -0.2752 -0.0702 0.8224 0.0961 0.264(6) Uiso R . P 2 2 .
H1752 H -0.1555 -0.0576 0.8087 0.0962 0.264(6) Uiso R . P 2 2 .
H1751 H -0.2544 -0.0846 0.7289 0.0960 0.264(6) Uiso R . P 2 2 .
H9021 H 0.8043 0.3918 0.8364 0.1076 1.0000 Uiso R . . . . .
H9022 H 0.8100 0.4919 0.8925 0.1078 1.0000 Uiso R . . . . .
H9023 H 0.7182 0.4023 0.8958 0.1075 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       208(11)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.15490(6)
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 . C2 . 1.384(3) yes
C1 . C6 . 1.388(3) yes
C1 . S7 . 1.7615(19) yes
C2 . C3 . 1.382(3) yes
C2 . H21 . 0.957 no
C3 . C4 . 1.378(4) yes
C3 . H31 . 0.944 no
C4 . C5 . 1.363(4) yes
C4 . H41 . 0.950 no
C5 . C6 . 1.382(3) yes
C5 . H51 . 0.944 no
C6 . H61 . 0.949 no
S7 . O8 . 1.4349(19) yes
S7 . O9 . 1.4364(19) yes
S7 . C10 . 1.7954(18) yes
C10 . C11 . 1.396(3) yes
C10 . C15 . 1.390(3) yes
C11 . C12 . 1.406(2) yes
C11 . O51 . 1.359(2) yes
C12 . C13 . 1.388(2) yes
C12 . S16 . 1.7831(17) yes
C13 . C14 . 1.394(2) yes
C13 . H131 . 0.964 no
C14 . C15 . 1.390(3) yes
C14 . C60 . 1.531(3) yes
C15 . H151 . 0.937 no
S16 . O17 . 1.4338(13) yes
S16 . O18 . 1.4342(13) yes
S16 . C19 . 1.7748(15) yes
C19 . C20 . 1.398(2) yes
C19 . C24 . 1.388(2) yes
C20 . C21 . 1.396(2) yes
C20 . O54 . 1.3631(17) yes
C21 . C22 . 1.393(2) yes
C21 . S25 . 1.7812(14) yes
C22 . C23 . 1.395(2) yes
C22 . H221 . 0.927 no
C23 . C24 . 1.385(2) yes
C23 . C64 . 1.533(2) yes
C24 . H241 . 0.932 no
S25 . O26 . 1.4404(11) yes
S25 . O27 . 1.4376(11) yes
S25 . C28 . 1.7690(14) yes
C28 . C29 . 1.3896(19) yes
C28 . C41 . 1.3895(19) yes
C29 . C30 . 1.395(2) yes
C29 . O57 . 1.3542(17) yes
C30 . O31 . 1.3848(17) yes
C30 . C39 . 1.394(2) yes
O31 . C32 . 1.3831(18) yes
C32 . C33 . 1.381(2) yes
C32 . C37 . 1.391(2) yes
C33 . C34 . 1.395(2) yes
C33 . H331 . 0.962 no
C34 . C35 . 1.391(2) yes
C34 . C72 . 1.531(2) yes
C35 . C36 . 1.393(2) yes
C35 . H351 . 0.946 no
C36 . C37 . 1.403(2) yes
C36 . S42 . 1.7780(16) yes
C37 . S38 . 1.7650(15) yes
S38 . C39 . 1.7794(14) yes
C39 . C40 . 1.415(2) yes
C40 . C41 . 1.396(2) yes
C40 . C68 . 1.5454(19) yes
C41 . H411 . 0.954 no
S42 . O43 . 1.4296(14) yes
S42 . O44 . 1.4343(14) yes
S42 . C45 . 1.761(2) yes
C45 . C46 . 1.388(3) yes
C45 . C50 . 1.382(3) yes
C46 . C47 . 1.366(5) yes
C46 . H461 . 0.948 no
C47 . C48 . 1.360(6) yes
C47 . H471 . 0.929 no
C48 . C49 . 1.387(5) yes
C48 . H481 . 0.921 no
C49 . C50 . 1.388(3) yes
C49 . H491 . 0.961 no
C50 . H501 . 0.919 no
O51 . C52 . 1.469(2) yes
C52 . C53 . 1.480(3) yes
C52 . H521 . 0.987 no
C52 . H522 . 0.988 no
C53 . H533 . 0.961 no
C53 . H532 . 0.966 no
C53 . H531 . 0.975 no
O54 . C55 . 1.4679(19) yes
C55 . C56 . 1.499(2) yes
C55 . H551 . 0.995 no
C55 . H552 . 0.969 no
C56 . H563 . 0.954 no
C56 . H562 . 0.979 no
C56 . H561 . 0.956 no
O57 . C58 . 1.4469(18) yes
C58 . C59 . 1.493(2) yes
C58 . H581 . 0.995 no
C58 . H582 . 0.990 no
C59 . H593 . 0.969 no
C59 . H592 . 0.973 no
C59 . H591 . 0.954 no
C60 . C61 . 1.524(3) yes
C60 . C62 . 1.521(3) yes
C60 . C63 . 1.518(3) yes
C61 . H611 . 0.972 no
C61 . H612 . 0.986 no
C61 . H613 . 0.988 no
C62 . H623 . 0.981 no
C62 . H622 . 0.949 no
C62 . H621 . 0.987 no
C63 . H631 . 0.977 no
C63 . H632 . 0.986 no
C63 . H633 . 0.993 no
C64 . C65 . 1.577(4) yes
C64 . C66 . 1.498(3) yes
C64 . C67 . 1.522(4) yes
C64 . C165 . 1.678(15) yes
C64 . C166 . 1.397(15) yes
C64 . C167 . 1.411(16) yes
C65 . H653 . 0.975 no
C65 . H652 . 0.981 no
C65 . H651 . 0.975 no
C66 . H661 . 0.978 no
C66 . H662 . 0.974 no
C66 . H663 . 0.992 no
C67 . H673 . 0.972 no
C67 . H672 . 0.987 no
C67 . H671 . 0.959 no
C165 . H1653 . 0.964 no
C165 . H1652 . 0.967 no
C165 . H1651 . 0.967 no
C166 . H1661 . 0.966 no
C166 . H1662 . 0.959 no
C166 . H1663 . 0.965 no
C167 . H1673 . 0.964 no
C167 . H1672 . 0.970 no
C167 . H1671 . 0.958 no
C68 . C69 . 1.537(2) yes
C68 . C70 . 1.539(2) yes
C68 . C71 . 1.535(3) yes
C69 . H691 . 0.959 no
C69 . H692 . 0.961 no
C69 . H693 . 0.984 no
C70 . H703 . 0.973 no
C70 . H702 . 0.971 no
C70 . H701 . 0.994 no
C71 . H711 . 0.973 no
C71 . H712 . 0.980 no
C71 . H713 . 0.988 no
C72 . C73 . 1.489(3) yes
C72 . C74 . 1.520(4) yes
C72 . C75 . 1.559(5) yes
C72 . C173 . 1.626(11) yes
C72 . C174 . 1.460(8) yes
C72 . C175 . 1.482(10) yes
C73 . H733 . 1.002 no
C73 . H732 . 0.971 no
C73 . H731 . 0.989 no
C74 . H741 . 0.999 no
C74 . H742 . 1.014 no
C74 . H743 . 0.988 no
C75 . H753 . 0.993 no
C75 . H752 . 0.994 no
C75 . H751 . 1.000 no
C173 . H1731 . 0.981 no
C173 . H1732 . 0.968 no
C173 . H1733 . 0.968 no
C174 . H1743 . 0.967 no
C174 . H1742 . 0.971 no
C174 . H1741 . 0.961 no
C175 . H1753 . 0.973 no
C175 . H1752 . 0.970 no
C175 . H1751 . 0.969 no
N901 . C902 . 1.442(4) yes
N901 . O903 . 1.211(4) yes
N901 . O904 . 1.194(3) yes
C902 . H9021 . 0.980 no
C902 . H9022 . 1.006 no
C902 . H9023 . 0.992 no
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
C2 . C1 . C6 . 120.78(19) yes
C2 . C1 . S7 . 120.24(16) yes
C6 . C1 . S7 . 118.96(17) yes
C1 . C2 . C3 . 118.9(2) yes
C1 . C2 . H21 . 119.6 no
C3 . C2 . H21 . 121.5 no
C2 . C3 . C4 . 120.0(2) yes
C2 . C3 . H31 . 121.8 no
C4 . C3 . H31 . 118.1 no
C3 . C4 . C5 . 121.0(2) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 119.4 no
C4 . C5 . C6 . 119.9(2) yes
C4 . C5 . H51 . 120.4 no
C6 . C5 . H51 . 119.7 no
C1 . C6 . C5 . 119.3(2) yes
C1 . C6 . H61 . 120.5 no
C5 . C6 . H61 . 120.2 no
C1 . S7 . O8 . 108.28(10) yes
C1 . S7 . O9 . 106.82(10) yes
O8 . S7 . O9 . 118.85(12) yes
C1 . S7 . C10 . 107.44(8) yes
O8 . S7 . C10 . 109.22(9) yes
O9 . S7 . C10 . 105.71(10) yes
S7 . C10 . C11 . 122.15(15) yes
S7 . C10 . C15 . 116.38(14) yes
C11 . C10 . C15 . 121.44(16) yes
C10 . C11 . C12 . 116.76(16) yes
C10 . C11 . O51 . 121.35(15) yes
C12 . C11 . O51 . 121.71(16) yes
C11 . C12 . C13 . 121.31(15) yes
C11 . C12 . S16 . 123.08(13) yes
C13 . C12 . S16 . 115.45(12) yes
C12 . C13 . C14 . 121.61(16) yes
C12 . C13 . H131 . 118.8 no
C14 . C13 . H131 . 119.6 no
C13 . C14 . C15 . 117.10(17) yes
C13 . C14 . C60 . 119.42(16) yes
C15 . C14 . C60 . 123.48(16) yes
C10 . C15 . C14 . 121.76(17) yes
C10 . C15 . H151 . 119.5 no
C14 . C15 . H151 . 118.8 no
C12 . S16 . O17 . 110.86(8) yes
C12 . S16 . O18 . 106.99(8) yes
O17 . S16 . O18 . 117.33(8) yes
C12 . S16 . C19 . 102.51(7) yes
O17 . S16 . C19 . 107.09(8) yes
O18 . S16 . C19 . 111.08(7) yes
S16 . C19 . C20 . 121.76(12) yes
S16 . C19 . C24 . 116.64(12) yes
C20 . C19 . C24 . 121.54(14) yes
C19 . C20 . C21 . 116.78(13) yes
C19 . C20 . O54 . 121.48(13) yes
C21 . C20 . O54 . 121.65(13) yes
C20 . C21 . C22 . 121.39(13) yes
C20 . C21 . S25 . 121.72(11) yes
C22 . C21 . S25 . 116.75(11) yes
C21 . C22 . C23 . 121.31(14) yes
C21 . C22 . H221 . 118.2 no
C23 . C22 . H221 . 120.5 no
C22 . C23 . C24 . 117.22(14) yes
C22 . C23 . C64 . 121.72(15) yes
C24 . C23 . C64 . 121.01(15) yes
C19 . C24 . C23 . 121.61(14) yes
C19 . C24 . H241 . 117.5 no
C23 . C24 . H241 . 120.9 no
C21 . S25 . O26 . 106.93(7) yes
C21 . S25 . O27 . 107.70(7) yes
O26 . S25 . O27 . 117.43(7) yes
C21 . S25 . C28 . 109.09(7) yes
O26 . S25 . C28 . 108.78(6) yes
O27 . S25 . C28 . 106.72(6) yes
S25 . C28 . C29 . 119.88(11) yes
S25 . C28 . C41 . 118.40(11) yes
C29 . C28 . C41 . 121.53(13) yes
C28 . C29 . C30 . 117.03(13) yes
C28 . C29 . O57 . 117.98(12) yes
C30 . C29 . O57 . 124.85(13) yes
C29 . C30 . O31 . 115.28(12) yes
C29 . C30 . C39 . 121.89(13) yes
O31 . C30 . C39 . 122.64(13) yes
C30 . O31 . C32 . 119.29(11) yes
O31 . C32 . C33 . 116.10(13) yes
O31 . C32 . C37 . 121.01(13) yes
C33 . C32 . C37 . 122.68(14) yes
C32 . C33 . C34 . 121.08(14) yes
C32 . C33 . H331 . 118.2 no
C34 . C33 . H331 . 120.7 no
C33 . C34 . C35 . 117.19(14) yes
C33 . C34 . C72 . 120.47(15) yes
C35 . C34 . C72 . 122.34(15) yes
C34 . C35 . C36 . 121.41(15) yes
C34 . C35 . H351 . 119.1 no
C36 . C35 . H351 . 119.4 no
C35 . C36 . C37 . 121.53(14) yes
C35 . C36 . S42 . 116.18(12) yes
C37 . C36 . S42 . 122.28(12) yes
C36 . C37 . C32 . 116.10(14) yes
C36 . C37 . S38 . 123.52(12) yes
C32 . C37 . S38 . 120.18(11) yes
C37 . S38 . C39 . 101.02(7) yes
S38 . C39 . C30 . 118.14(11) yes
S38 . C39 . C40 . 120.95(11) yes
C30 . C39 . C40 . 120.83(13) yes
C39 . C40 . C41 . 116.45(13) yes
C39 . C40 . C68 . 123.74(13) yes
C41 . C40 . C68 . 119.81(13) yes
C40 . C41 . C28 . 122.06(13) yes
C40 . C41 . H411 . 119.8 no
C28 . C41 . H411 . 118.1 no
C36 . S42 . O43 . 109.08(8) yes
C36 . S42 . O44 . 107.28(8) yes
O43 . S42 . O44 . 119.02(9) yes
C36 . S42 . C45 . 104.01(8) yes
O43 . S42 . C45 . 108.52(9) yes
O44 . S42 . C45 . 107.91(10) yes
S42 . C45 . C46 . 119.3(2) yes
S42 . C45 . C50 . 119.19(16) yes
C46 . C45 . C50 . 121.5(2) yes
C45 . C46 . C47 . 118.7(3) yes
C45 . C46 . H461 . 120.7 no
C47 . C46 . H461 . 120.5 no
C46 . C47 . C48 . 120.6(3) yes
C46 . C47 . H471 . 119.9 no
C48 . C47 . H471 . 119.5 no
C47 . C48 . C49 . 121.5(3) yes
C47 . C48 . H481 . 120.1 no
C49 . C48 . H481 . 118.4 no
C48 . C49 . C50 . 118.8(3) yes
C48 . C49 . H491 . 120.4 no
C50 . C49 . H491 . 120.8 no
C49 . C50 . C45 . 118.9(3) yes
C49 . C50 . H501 . 121.2 no
C45 . C50 . H501 . 119.8 no
C11 . O51 . C52 . 116.30(14) yes
O51 . C52 . C53 . 106.17(17) yes
O51 . C52 . H521 . 109.2 no
C53 . C52 . H521 . 110.1 no
O51 . C52 . H522 . 110.6 no
C53 . C52 . H522 . 111.0 no
H521 . C52 . H522 . 109.8 no
C52 . C53 . H533 . 106.9 no
C52 . C53 . H532 . 109.3 no
H533 . C53 . H532 . 110.0 no
C52 . C53 . H531 . 108.0 no
H533 . C53 . H531 . 109.4 no
H532 . C53 . H531 . 113.0 no
C20 . O54 . C55 . 113.96(11) yes
O54 . C55 . C56 . 107.06(15) yes
O54 . C55 . H551 . 107.9 no
C56 . C55 . H551 . 110.7 no
O54 . C55 . H552 . 107.9 no
C56 . C55 . H552 . 112.5 no
H551 . C55 . H552 . 110.5 no
C55 . C56 . H563 . 111.8 no
C55 . C56 . H562 . 111.5 no
H563 . C56 . H562 . 106.7 no
C55 . C56 . H561 . 110.0 no
H563 . C56 . H561 . 109.7 no
H562 . C56 . H561 . 107.1 no
C29 . O57 . C58 . 119.16(11) yes
O57 . C58 . C59 . 107.24(13) yes
O57 . C58 . H581 . 110.2 no
C59 . C58 . H581 . 108.5 no
O57 . C58 . H582 . 112.0 no
C59 . C58 . H582 . 110.4 no
H581 . C58 . H582 . 108.4 no
C58 . C59 . H593 . 111.2 no
C58 . C59 . H592 . 111.8 no
H593 . C59 . H592 . 106.1 no
C58 . C59 . H591 . 112.2 no
H593 . C59 . H591 . 106.5 no
H592 . C59 . H591 . 108.8 no
C14 . C60 . C61 . 109.37(16) yes
C14 . C60 . C62 . 111.51(18) yes
C61 . C60 . C62 . 107.5(2) yes
C14 . C60 . C63 . 108.60(17) yes
C61 . C60 . C63 . 110.2(2) yes
C62 . C60 . C63 . 109.6(2) yes
C60 . C61 . H611 . 109.1 no
C60 . C61 . H612 . 109.4 no
H611 . C61 . H612 . 109.6 no
C60 . C61 . H613 . 108.5 no
H611 . C61 . H613 . 109.8 no
H612 . C61 . H613 . 110.4 no
C60 . C62 . H623 . 108.8 no
C60 . C62 . H622 . 110.2 no
H623 . C62 . H622 . 109.2 no
C60 . C62 . H621 . 108.7 no
H623 . C62 . H621 . 108.7 no
H622 . C62 . H621 . 111.2 no
C60 . C63 . H631 . 107.5 no
C60 . C63 . H632 . 107.5 no
H631 . C63 . H632 . 111.0 no
C60 . C63 . H633 . 106.5 no
H631 . C63 . H633 . 111.2 no
H632 . C63 . H633 . 112.8 no
C23 . C64 . C65 . 106.48(19) yes
C23 . C64 . C66 . 112.22(18) yes
C65 . C64 . C66 . 106.8(3) yes
C23 . C64 . C67 . 111.04(19) yes
C65 . C64 . C67 . 106.4(3) yes
C66 . C64 . C67 . 113.5(3) yes
C23 . C64 . C165 . 103.9(5) yes
C23 . C64 . C166 . 113.8(6) yes
C165 . C64 . C166 . 108.5(7) yes
C23 . C64 . C167 . 115.1(6) yes
C165 . C64 . C167 . 109.0(7) yes
C166 . C64 . C167 . 106.3(7) yes
C64 . C65 . H653 . 110.1 no
C64 . C65 . H652 . 111.3 no
H653 . C65 . H652 . 109.9 no
C64 . C65 . H651 . 107.4 no
H653 . C65 . H651 . 108.2 no
H652 . C65 . H651 . 109.9 no
C64 . C66 . H661 . 105.7 no
C64 . C66 . H662 . 106.2 no
H661 . C66 . H662 . 109.9 no
C64 . C66 . H663 . 110.8 no
H661 . C66 . H663 . 111.4 no
H662 . C66 . H663 . 112.6 no
C64 . C67 . H673 . 109.9 no
C64 . C67 . H672 . 99.6 no
H673 . C67 . H672 . 109.1 no
C64 . C67 . H671 . 114.0 no
H673 . C67 . H671 . 110.8 no
H672 . C67 . H671 . 112.9 no
C64 . C165 . H1653 . 106.3 no
C64 . C165 . H1652 . 102.0 no
H1653 . C165 . H1652 . 111.1 no
C64 . C165 . H1651 . 118.7 no
H1653 . C165 . H1651 . 108.2 no
H1652 . C165 . H1651 . 110.3 no
C64 . C166 . H1661 . 108.4 no
C64 . C166 . H1662 . 122.3 no
H1661 . C166 . H1662 . 109.7 no
C64 . C166 . H1663 . 96.6 no
H1661 . C166 . H1663 . 109.6 no
H1662 . C166 . H1663 . 109.2 no
C64 . C167 . H1673 . 112.7 no
C64 . C167 . H1672 . 95.2 no
H1673 . C167 . H1672 . 110.0 no
C64 . C167 . H1671 . 118.3 no
H1673 . C167 . H1671 . 109.1 no
H1672 . C167 . H1671 . 110.9 no
C40 . C68 . C69 . 111.24(12) yes
C40 . C68 . C70 . 112.10(13) yes
C69 . C68 . C70 . 106.46(14) yes
C40 . C68 . C71 . 108.61(13) yes
C69 . C68 . C71 . 107.12(15) yes
C70 . C68 . C71 . 111.20(14) yes
C68 . C69 . H691 . 108.5 no
C68 . C69 . H692 . 111.4 no
H691 . C69 . H692 . 109.0 no
C68 . C69 . H693 . 110.4 no
H691 . C69 . H693 . 107.5 no
H692 . C69 . H693 . 110.0 no
C68 . C70 . H703 . 108.6 no
C68 . C70 . H702 . 112.4 no
H703 . C70 . H702 . 107.2 no
C68 . C70 . H701 . 111.5 no
H703 . C70 . H701 . 108.2 no
H702 . C70 . H701 . 108.6 no
C68 . C71 . H711 . 106.9 no
C68 . C71 . H712 . 110.2 no
H711 . C71 . H712 . 109.9 no
C68 . C71 . H713 . 112.4 no
H711 . C71 . H713 . 108.6 no
H712 . C71 . H713 . 108.8 no
C34 . C72 . C73 . 110.32(18) yes
C34 . C72 . C74 . 113.27(19) yes
C73 . C72 . C74 . 109.7(2) yes
C34 . C72 . C75 . 107.70(19) yes
C73 . C72 . C75 . 108.7(3) yes
C74 . C72 . C75 . 107.1(3) yes
C34 . C72 . C173 . 104.4(4) yes
C34 . C72 . C174 . 110.8(3) yes
C173 . C72 . C174 . 107.4(6) yes
C34 . C72 . C175 . 112.8(4) yes
C173 . C72 . C175 . 112.1(6) yes
C174 . C72 . C175 . 109.2(5) yes
C72 . C73 . H733 . 107.8 no
C72 . C73 . H732 . 112.5 no
H733 . C73 . H732 . 111.8 no
C72 . C73 . H731 . 105.7 no
H733 . C73 . H731 . 108.3 no
H732 . C73 . H731 . 110.6 no
C72 . C74 . H741 . 109.2 no
C72 . C74 . H742 . 110.6 no
H741 . C74 . H742 . 109.8 no
C72 . C74 . H743 . 107.6 no
H741 . C74 . H743 . 107.9 no
H742 . C74 . H743 . 111.6 no
C72 . C75 . H753 . 110.0 no
C72 . C75 . H752 . 104.8 no
H753 . C75 . H752 . 109.9 no
C72 . C75 . H751 . 111.2 no
H753 . C75 . H751 . 110.6 no
H752 . C75 . H751 . 110.2 no
C72 . C173 . H1731 . 107.7 no
C72 . C173 . H1732 . 115.4 no
H1731 . C173 . H1732 . 107.8 no
C72 . C173 . H1733 . 105.5 no
H1731 . C173 . H1733 . 110.7 no
H1732 . C173 . H1733 . 109.7 no
C72 . C174 . H1743 . 111.9 no
C72 . C174 . H1742 . 109.3 no
H1743 . C174 . H1742 . 109.5 no
C72 . C174 . H1741 . 111.7 no
H1743 . C174 . H1741 . 107.7 no
H1742 . C174 . H1741 . 106.6 no
C72 . C175 . H1753 . 113.0 no
C72 . C175 . H1752 . 106.0 no
H1753 . C175 . H1752 . 109.8 no
C72 . C175 . H1751 . 113.3 no
H1753 . C175 . H1751 . 107.3 no
H1752 . C175 . H1751 . 107.3 no
C902 . N901 . O903 . 116.3(3) yes
C902 . N901 . O904 . 118.4(3) yes
O903 . N901 . O904 . 125.3(4) yes
N901 . C902 . H9021 . 111.9 no
N901 . C902 . H9022 . 109.8 no
H9021 . C902 . H9022 . 107.4 no
N901 . C902 . H9023 . 109.6 no
H9021 . C902 . H9023 . 110.4 no
H9022 . C902 . H9023 . 107.6 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
C33 . H331 . O26 2_556 151 0.96 2.54 3.412(2) yes
C52 . H521 . O8 . 132 0.99 2.30 3.041(5) yes
C53 . H533 . O17 2_667 158 0.96 2.48 3.389(5) yes
C55 . H552 . O27 . 141 0.97 2.45 3.261(2) yes
C55 . H552 . O27 2_656 139 0.97 2.46 3.252(2) yes
C62 . H622 . O9 2_557 122 0.95 2.60 3.198(5) yes
C167 . H1671 . C32 2_556 160 0.96 2.53 3.441(5) yes
C69 . H692 . O27 2_656 135 0.96 2.56 3.313(2) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 0 1 x .
0 1 2 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16
_database_code_depnum_ccdc_archive 'CCDC 2069940'
loop_
_audit_author_name
_audit_author_address
'Vaclav Eigner'
;Institute of Physics AS CR, v v i  Czech Republic
Czech Republic
;
_audit_update_record             
;
2021-03-12 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;

_refine_special_details          
; 
 ? 
;
_cell_length_a                   13.12948(15)
_cell_length_b                   14.11541(19)
_cell_length_c                   19.1344(2)
_cell_angle_alpha                94.9881(10)
_cell_angle_beta                 105.9354(10)
_cell_angle_gamma                114.8298(12)
_cell_volume                     3010.41(8)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 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 0.3331 0.5567 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'


_cell_formula_units_Z            2

_chemical_formula_sum            'C55.30 H71.91 N3.30 O16.60 S5'
_chemical_formula_moiety         'C53 H65 N O12 S5, 2.302(C H3 N O2)'
_chemical_compound_source        .
_chemical_formula_weight         1208.96


_cell_measurement_reflns_used    32551
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      73.99
_cell_measurement_temperature    95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.085
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_max          0.159

_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1279.342
_exptl_absorpt_coefficient_mu    2.358

_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.82
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_reduction        
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      95
_diffrn_ambient_pressure         101
_diffrn_reflns_number            52998
_diffrn_reflns_av_unetI/netI     0.030
_reflns_number_total             12050
_diffrn_reflns_av_R_equivalents  0.020

_diffrn_reflns_theta_min         2.469
_diffrn_reflns_theta_max         74.180
_diffrn_measured_fraction_theta_max 0.983

_diffrn_reflns_theta_full        69.729
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -16
_reflns_limit_h_max              15
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   1.22
_oxford_diffrn_Wilson_scale      0.06

_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.38
_refine_diff_density_max         0.39


_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_number_restraints     73
_refine_ls_number_parameters     786
_refine_ls_number_reflns         12048
_oxford_refine_ls_R_factor_ref   0.0299
_refine_ls_R_factor_all          0.0299
_refine_ls_wR_factor_ref         0.0761
_refine_ls_wR_factor_all         0.0761
_refine_ls_goodness_of_fit_ref   0.9678
_refine_ls_shift/su_max          0.0007216
_refine_ls_shift/su_mean         0.0000462


_oxford_reflns_number_all        12048
_oxford_refine_ls_R_factor_all   0.0299
_oxford_refine_ls_wR_factor_all  0.0761

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11299
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_gt          0.0745


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 1.91P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;


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 0.41490(11) -0.03090(10) 0.09371(7) 0.0136 1.0000 Uani . . . . . .
S2 S 0.54953(3) -0.02549(2) 0.151920(16) 0.0135 1.0000 Uani . . . . . .
C3 C 0.59262(11) 0.05461(10) 0.24157(7) 0.0141 1.0000 Uani . . . . . .
C4 C 0.70684(11) 0.14096(10) 0.27105(7) 0.0151 1.0000 Uani . . . . . .
C5 C 0.75549(11) 0.19956(10) 0.34485(7) 0.0145 1.0000 Uani . . . . . .
C6 C 0.68147(11) 0.16607(10) 0.38898(7) 0.0143 1.0000 Uani . . . . . .
C7 C 0.56736(11) 0.07853(10) 0.35907(7) 0.0135 1.0000 Uani . . . . . .
O8 O 0.49668(8) 0.03613(7) 0.40169(5) 0.0156 1.0000 Uani . . . . . .
C9 C 0.49320(11) 0.10516(10) 0.45593(7) 0.0137 1.0000 Uani . . . . . .
C10 C 0.38433(11) 0.07156(10) 0.46691(7) 0.0145 1.0000 Uani . . . . . .
C11 C 0.37164(11) 0.13269(10) 0.52191(7) 0.0151 1.0000 Uani . . . . . .
C12 C 0.47183(11) 0.22848(10) 0.56394(7) 0.0157 1.0000 Uani . . . . . .
C13 C 0.57999(11) 0.26257(10) 0.55170(7) 0.0147 1.0000 Uani . . . . . .
S14 S 0.68569(3) 0.39739(2) 0.598038(16) 0.0146 1.0000 Uani . . . . . .
C15 C 0.62489(12) 0.47024(10) 0.54231(7) 0.0192 1.0000 Uani . . . . . .
C16 C 0.58716(12) 0.42598(10) 0.45972(7) 0.0176 1.0000 Uani . . . . . .
C17 C 0.66320(12) 0.46648(12) 0.41985(8) 0.0247 1.0000 Uani . . . . . .
C18 C 0.62541(13) 0.41601(14) 0.34527(8) 0.0293 1.0000 Uani . . . . . .
C19 C 0.51515(12) 0.32628(13) 0.31404(8) 0.0239 1.0000 Uani . . . . . .
C20 C 0.44243(11) 0.29412(10) 0.35705(7) 0.0171 1.0000 Uani . . . . . .
C21 C 0.31825(12) 0.20184(10) 0.32501(7) 0.0181 1.0000 Uani . . . . . .
S22 S 0.21230(3) 0.24270(2) 0.276028(16) 0.0141 1.0000 Uani . . . . . .
C23 C 0.25976(10) 0.28299(10) 0.20015(7) 0.0137 1.0000 Uani . . . . . .
C24 C 0.30872(11) 0.39163(10) 0.20028(7) 0.0159 1.0000 Uani . . . . . .
C25 C 0.35665(12) 0.42969(10) 0.14549(7) 0.0184 1.0000 Uani . . . . . .
C26 C 0.35030(11) 0.35471(10) 0.09014(7) 0.0172 1.0000 Uani . . . . . .
C27 C 0.29950(11) 0.24553(10) 0.08950(7) 0.0145 1.0000 Uani . . . . . .
S28 S 0.27818(3) 0.15941(2) 0.007612(16) 0.0140 1.0000 Uani . . . . . .
C29 C 0.29999(11) 0.04875(10) 0.03079(7) 0.0141 1.0000 Uani . . . . . .
C30 C 0.20659(11) -0.05232(10) -0.00662(7) 0.0150 1.0000 Uani . . . . . .
C31 C 0.21379(11) -0.14575(10) 0.00571(7) 0.0145 1.0000 Uani . . . . . .
C32 C 0.31972(11) -0.13287(10) 0.05702(7) 0.0147 1.0000 Uani . . . . . .
C33 C 0.40718(11) 0.06234(10) 0.08190(7) 0.0135 1.0000 Uani . . . . . .
C34 C 0.25599(10) 0.20764(9) 0.14541(7) 0.0133 1.0000 Uani . . . . . .
N35 N 0.47639(10) 0.34344(9) 0.42860(6) 0.0164 1.0000 Uani . . . . . .
C36 C 0.59410(11) 0.19993(10) 0.49752(7) 0.0138 1.0000 Uani . . . . . .
S37 S 0.73177(3) 0.23166(2) 0.484294(17) 0.0167 1.0000 Uani . . . . . .
C38 C 0.51975(11) 0.02259(9) 0.28461(7) 0.0134 1.0000 Uani . . . . . .
O39 O 0.49375(8) 0.16184(7) 0.12348(5) 0.0160 1.0000 Uani . . . . . .
C40 C 0.58574(12) 0.22272(11) 0.09282(8) 0.0217 1.0000 Uani . . . . . .
C41 C 0.65502(14) 0.33383(12) 0.14313(11) 0.0334 1.0000 Uani . . . . . .
O42 O 0.22624(7) 0.10485(7) 0.15267(5) 0.0146 1.0000 Uani . . . . . .
C43 C 0.10132(11) 0.02274(10) 0.11941(7) 0.0161 1.0000 Uani . . . . . .
C44 C 0.09361(12) -0.06858(10) 0.15674(8) 0.0223 1.0000 Uani . . . . . .
O45 O 0.40509(7) -0.05764(7) 0.25324(5) 0.0144 1.0000 Uani . . . . . .
C46 C 0.38084(12) -0.15758(10) 0.27740(7) 0.0178 1.0000 Uani . . . . . .
C47 C 0.24869(13) -0.22821(12) 0.24331(11) 0.0336 1.0000 Uani . . . . . .
O48 O 0.64192(8) 0.02818(7) 0.12145(5) 0.0183 1.0000 Uani . . . . . .
O49 O 0.52262(8) -0.13316(7) 0.16004(5) 0.0181 1.0000 Uani . . . . . .
O50 O 0.80021(8) 0.41958(7) 0.59251(5) 0.0200 1.0000 Uani . . . . . .
O51 O 0.67751(9) 0.41703(7) 0.67086(5) 0.0205 1.0000 Uani . . . . . .
O52 O 0.22814(8) 0.33669(7) 0.32295(5) 0.0185 1.0000 Uani . . . . . .
O53 O 0.09620(8) 0.15043(7) 0.24880(5) 0.0203 1.0000 Uani . . . . . .
O54 O 0.15364(8) 0.11582(7) -0.03735(5) 0.0192 1.0000 Uani . . . . . .
O55 O 0.36570(9) 0.22054(7) -0.02382(5) 0.0204 1.0000 Uani . . . . . .
C56 C 0.88630(11) 0.29010(10) 0.37499(7) 0.0171 1.0000 Uani . . . . . .
C57 C 0.89443(12) 0.39977(11) 0.40208(8) 0.0237 1.0000 Uani . . . . . .
C58 C 0.96204(12) 0.26215(12) 0.43849(8) 0.0254 1.0000 Uani . . . . . .
C59 C 0.94376(12) 0.30299(12) 0.31424(8) 0.0234 1.0000 Uani . . . . . .
C60 C 0.25281(11) 0.10208(11) 0.53500(8) 0.0184 1.0000 Uani . . . . . .
C61 C 0.21554(13) 0.19005(12) 0.52118(10) 0.0289 1.0000 Uani . . . . . .
C62 C 0.15395(13) -0.00485(12) 0.48285(10) 0.0308 1.0000 Uani . . . . . .
C63 C 0.26806(14) 0.09083(14) 0.61580(9) 0.0305 1.0000 Uani . . . . . .
C64 C 0.41332(14) 0.55002(11) 0.14804(8) 0.0257 1.0000 Uani . . . . . .
C65 C 0.31740(16) 0.58707(12) 0.14161(9) 0.0326 1.0000 Uani . . . . . .
C66 C 0.4630(2) 0.57589(13) 0.08469(12) 0.0525 1.0000 Uani . . . . . .
C67 C 0.51598(14) 0.61108(12) 0.22290(10) 0.0324 1.0000 Uani . . . . . .
C68 C 0.10645(11) -0.25524(10) -0.03669(7) 0.0170 1.0000 Uani . . . . . .
C69 C -0.00408(12) -0.26407(11) -0.01901(9) 0.0259 1.0000 Uani . . . . . .
C70 C 0.08103(12) -0.26490(11) -0.12107(8) 0.0227 1.0000 Uani . . . . . .
C71 C 0.12955(13) -0.34797(11) -0.01493(8) 0.0251 1.0000 Uani . . . . . .
C901 C 1.01825(16) 0.69117(16) 0.32417(13) 0.0457 1.0000 Uani . . . . . .
N902 N 0.89274(13) 0.63052(11) 0.31910(8) 0.0341 1.0000 Uani . . . . . .
O903 O 0.86448(14) 0.65728(12) 0.36961(9) 0.0594 1.0000 Uani . . . . . .
O904 O 0.82493(12) 0.55549(10) 0.26538(7) 0.0466 1.0000 Uani . . . . . .
C905 C 0.8196(4) -0.0757(3) 0.2119(2) 0.0348 0.6978(19) Uani D U P 1 1 .
N906 N 0.87512(17) -0.13979(16) 0.24712(11) 0.0320 0.6978(19) Uani D U P 1 1 .
O907 O 0.9565(5) -0.0968(4) 0.3063(2) 0.0502 0.6978(19) Uani D U P 1 1 .
O908 O 0.8373(2) -0.23183(16) 0.21413(13) 0.0577 0.6978(19) Uani D U P 1 1 .
C909 C 0.8443(7) -0.0371(7) 0.2159(4) 0.0306 0.3022(19) Uani D U P 1 2 .
N910 N 0.9320(3) -0.0317(3) 0.2865(2) 0.0280 0.3022(19) Uani D U P 1 2 .
O911 O 0.9647(4) 0.0404(3) 0.3398(2) 0.0396 0.3022(19) Uani D U P 1 2 .
O912 O 0.9624(12) -0.1017(8) 0.2882(5) 0.0412 0.3022(19) Uani D U P 1 2 .
C913 C 0.7944(6) -0.3246(5) 0.1404(3) 0.0461 0.3022(19) Uani D U P 1 3 .
N914 N 0.8535(3) -0.3794(3) 0.1104(2) 0.0352 0.3022(19) Uani D U P 1 3 .
O915 O 0.9583(3) -0.3512(4) 0.1446(2) 0.0510 0.3022(19) Uani D U P 1 3 .
O916 O 0.7954(5) -0.4471(4) 0.0528(3) 0.0681 0.3022(19) Uani D U P 1 3 .
H41 H 0.7528 0.1585 0.2384 0.0171 1.0000 Uiso R . . . . .
H101 H 0.3207 0.0082 0.4367 0.0157 1.0000 Uiso R . . . . .
H121 H 0.4675 0.2721 0.5989 0.0161 1.0000 Uiso R . . . . .
H151 H 0.6893 0.5430 0.5563 0.0219 1.0000 Uiso R . . . . .
H152 H 0.5601 0.4702 0.5550 0.0226 1.0000 Uiso R . . . . .
H171 H 0.7353 0.5264 0.4430 0.0277 1.0000 Uiso R . . . . .
H181 H 0.6731 0.4406 0.3167 0.0333 1.0000 Uiso R . . . . .
H191 H 0.4906 0.2898 0.2658 0.0259 1.0000 Uiso R . . . . .
H211 H 0.2911 0.1738 0.3650 0.0183 1.0000 Uiso R . . . . .
H212 H 0.3161 0.1454 0.2906 0.0188 1.0000 Uiso R . . . . .
H241 H 0.3110 0.4396 0.2387 0.0163 1.0000 Uiso R . . . . .
H261 H 0.3801 0.3752 0.0508 0.0186 1.0000 Uiso R . . . . .
H301 H 0.1363 -0.0568 -0.0409 0.0155 1.0000 Uiso R . . . . .
H321 H 0.3296 -0.1935 0.0671 0.0152 1.0000 Uiso R . . . . .
H401 H 0.6377 0.1886 0.0931 0.0245 1.0000 Uiso R . . . . .
H402 H 0.5461 0.2249 0.0423 0.0245 1.0000 Uiso R . . . . .
H411 H 0.7163 0.3785 0.1260 0.0481 1.0000 Uiso R . . . . .
H412 H 0.6909 0.3327 0.1948 0.0498 1.0000 Uiso R . . . . .
H413 H 0.6020 0.3639 0.1439 0.0482 1.0000 Uiso R . . . . .
H431 H 0.0516 0.0509 0.1295 0.0150 1.0000 Uiso R . . . . .
H432 H 0.0809 0.0025 0.0655 0.0164 1.0000 Uiso R . . . . .
H443 H 0.0150 -0.1277 0.1341 0.0292 1.0000 Uiso R . . . . .
H442 H 0.1113 -0.0451 0.2102 0.0310 1.0000 Uiso R . . . . .
H441 H 0.1501 -0.0939 0.1502 0.0301 1.0000 Uiso R . . . . .
H461 H 0.4063 -0.1436 0.3313 0.0195 1.0000 Uiso R . . . . .
H462 H 0.4236 -0.1901 0.2597 0.0182 1.0000 Uiso R . . . . .
H471 H 0.2278 -0.2958 0.2575 0.0484 1.0000 Uiso R . . . . .
H472 H 0.2079 -0.1955 0.2607 0.0492 1.0000 Uiso R . . . . .
H473 H 0.2220 -0.2406 0.1893 0.0510 1.0000 Uiso R . . . . .
H571 H 0.9768 0.4532 0.4203 0.0343 1.0000 Uiso R . . . . .
H572 H 0.8630 0.4011 0.4423 0.0323 1.0000 Uiso R . . . . .
H573 H 0.8513 0.4196 0.3606 0.0319 1.0000 Uiso R . . . . .
H581 H 1.0437 0.3177 0.4555 0.0337 1.0000 Uiso R . . . . .
H582 H 0.9594 0.1939 0.4206 0.0346 1.0000 Uiso R . . . . .
H583 H 0.9327 0.2570 0.4793 0.0349 1.0000 Uiso R . . . . .
H591 H 1.0228 0.3612 0.3355 0.0339 1.0000 Uiso R . . . . .
H592 H 0.9445 0.2385 0.2968 0.0329 1.0000 Uiso R . . . . .
H593 H 0.9005 0.3234 0.2740 0.0320 1.0000 Uiso R . . . . .
H611 H 0.1394 0.1700 0.5301 0.0414 1.0000 Uiso R . . . . .
H612 H 0.2754 0.2600 0.5541 0.0407 1.0000 Uiso R . . . . .
H613 H 0.2018 0.1973 0.4699 0.0423 1.0000 Uiso R . . . . .
H621 H 0.0813 -0.0221 0.4939 0.0427 1.0000 Uiso R . . . . .
H622 H 0.1754 -0.0628 0.4892 0.0429 1.0000 Uiso R . . . . .
H623 H 0.1387 0.0006 0.4316 0.0434 1.0000 Uiso R . . . . .
H633 H 0.1932 0.0736 0.6221 0.0430 1.0000 Uiso R . . . . .
H632 H 0.3287 0.1575 0.6484 0.0426 1.0000 Uiso R . . . . .
H631 H 0.2925 0.0349 0.6265 0.0431 1.0000 Uiso R . . . . .
H651 H 0.3521 0.6614 0.1397 0.0474 1.0000 Uiso R . . . . .
H652 H 0.2913 0.5792 0.1856 0.0472 1.0000 Uiso R . . . . .
H653 H 0.2494 0.5449 0.0971 0.0468 1.0000 Uiso R . . . . .
H661 H 0.5008 0.6541 0.0888 0.0778 1.0000 Uiso R . . . . .
H662 H 0.5214 0.5496 0.0880 0.0768 1.0000 Uiso R . . . . .
H663 H 0.3973 0.5390 0.0365 0.0773 1.0000 Uiso R . . . . .
H673 H 0.5485 0.6851 0.2226 0.0460 1.0000 Uiso R . . . . .
H672 H 0.5750 0.5867 0.2284 0.0455 1.0000 Uiso R . . . . .
H671 H 0.4843 0.5983 0.2644 0.0446 1.0000 Uiso R . . . . .
H691 H -0.0749 -0.3311 -0.0459 0.0378 1.0000 Uiso R . . . . .
H692 H 0.0096 -0.2591 0.0337 0.0362 1.0000 Uiso R . . . . .
H693 H -0.0238 -0.2085 -0.0316 0.0372 1.0000 Uiso R . . . . .
H703 H 0.0157 -0.3297 -0.1445 0.0326 1.0000 Uiso R . . . . .
H702 H 0.1480 -0.2606 -0.1330 0.0318 1.0000 Uiso R . . . . .
H701 H 0.0660 -0.2083 -0.1347 0.0334 1.0000 Uiso R . . . . .
H711 H 0.0624 -0.4130 -0.0439 0.0368 1.0000 Uiso R . . . . .
H712 H 0.1978 -0.3472 -0.0255 0.0340 1.0000 Uiso R . . . . .
H713 H 0.1420 -0.3451 0.0382 0.0353 1.0000 Uiso R . . . . .
H9011 H 1.0174 0.6902 0.2736 0.0653 1.0000 Uiso R . . . . .
H9012 H 1.0575 0.6519 0.3436 0.0650 1.0000 Uiso R . . . . .
H9013 H 1.0522 0.7632 0.3553 0.0654 1.0000 Uiso R . . . . .
H9053 H 0.7500 -0.1210 0.1700 0.0494 0.6978(19) Uiso R . P 1 1 .
H9052 H 0.8760 -0.0202 0.1962 0.0507 0.6978(19) Uiso R . P 1 1 .
H9051 H 0.7949 -0.0463 0.2452 0.0494 0.6978(19) Uiso R . P 1 1 .
H9091 H 0.8601 -0.0641 0.1734 0.0478 0.3022(19) Uiso R . P 1 2 .
H9092 H 0.8510 0.0330 0.2151 0.0479 0.3022(19) Uiso R . P 1 2 .
H9093 H 0.7646 -0.0869 0.2140 0.0477 0.3022(19) Uiso R . P 1 2 .
H9131 H 0.7645 -0.2934 0.1029 0.0662 0.3022(19) Uiso R . P 1 3 .
H9132 H 0.7305 -0.3765 0.1525 0.0662 0.3022(19) Uiso R . P 1 3 .
H9133 H 0.8521 -0.2710 0.1844 0.0661 0.3022(19) Uiso R . P 1 3 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.16(3)
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 . 1.7782(12) yes
C1 . C32 . 1.3994(17) yes
C1 . C33 . 1.3944(17) yes
S2 . C3 . 1.7703(12) yes
S2 . O48 . 1.4417(9) yes
S2 . O49 . 1.4419(9) yes
C3 . C4 . 1.3905(17) yes
C3 . C38 . 1.3899(17) yes
C4 . C5 . 1.3943(18) yes
C4 . H41 . 0.961 no
C5 . C6 . 1.4197(17) yes
C5 . C56 . 1.5492(16) yes
C6 . C7 . 1.3966(17) yes
C6 . S37 . 1.7750(13) yes
C7 . O8 . 1.3850(15) yes
C7 . C38 . 1.3947(17) yes
O8 . C9 . 1.3843(14) yes
C9 . C10 . 1.3875(17) yes
C9 . C36 . 1.3876(17) yes
C10 . C11 . 1.3925(17) yes
C10 . H101 . 0.921 no
C11 . C12 . 1.3934(18) yes
C11 . C60 . 1.5332(17) yes
C12 . C13 . 1.3897(17) yes
C12 . H121 . 0.900 no
C13 . S14 . 1.7739(12) yes
C13 . C36 . 1.4052(17) yes
S14 . C15 . 1.8011(13) yes
S14 . O50 . 1.4378(9) yes
S14 . O51 . 1.4388(10) yes
C15 . C16 . 1.5072(18) yes
C15 . H151 . 0.970 no
C15 . H152 . 0.946 no
C16 . C17 . 1.386(2) yes
C16 . N35 . 1.3446(17) yes
C17 . C18 . 1.388(2) yes
C17 . H171 . 0.917 no
C18 . C19 . 1.382(2) yes
C18 . H181 . 0.922 no
C19 . C20 . 1.3884(19) yes
C19 . H191 . 0.915 no
C20 . C21 . 1.5032(18) yes
C20 . N35 . 1.3401(17) yes
C21 . S22 . 1.7883(13) yes
C21 . H211 . 0.977 no
C21 . H212 . 0.974 no
S22 . C23 . 1.7784(13) yes
S22 . O52 . 1.4381(9) yes
S22 . O53 . 1.4387(9) yes
C23 . C24 . 1.3912(17) yes
C23 . C34 . 1.4017(17) yes
C24 . C25 . 1.4000(19) yes
C24 . H241 . 0.941 no
C25 . C26 . 1.3897(18) yes
C25 . C64 . 1.5314(17) yes
C26 . C27 . 1.3961(17) yes
C26 . H261 . 0.952 no
C27 . S28 . 1.7758(13) yes
C27 . C34 . 1.3912(18) yes
S28 . C29 . 1.7734(12) yes
S28 . O54 . 1.4433(9) yes
S28 . O55 . 1.4366(10) yes
C29 . C30 . 1.3866(17) yes
C29 . C33 . 1.3995(17) yes
C30 . C31 . 1.3966(17) yes
C30 . H301 . 0.948 no
C31 . C32 . 1.3921(17) yes
C31 . C68 . 1.5355(16) yes
C32 . H321 . 0.946 no
C33 . O39 . 1.3660(14) yes
C34 . O42 . 1.3659(14) yes
C36 . S37 . 1.7671(12) yes
C38 . O45 . 1.3648(14) yes
O39 . C40 . 1.4651(15) yes
C40 . C41 . 1.5074(19) yes
C40 . H401 . 0.986 no
C40 . H402 . 0.974 no
C41 . H411 . 0.952 no
C41 . H412 . 0.976 no
C41 . H413 . 0.958 no
O42 . C43 . 1.4631(14) yes
C43 . C44 . 1.5074(17) yes
C43 . H431 . 0.946 no
C43 . H432 . 0.976 no
C44 . H443 . 0.958 no
C44 . H442 . 0.977 no
C44 . H441 . 0.979 no
O45 . C46 . 1.4567(14) yes
C46 . C47 . 1.4975(19) yes
C46 . H461 . 0.966 no
C46 . H462 . 0.967 no
C47 . H471 . 0.962 no
C47 . H472 . 0.942 no
C47 . H473 . 0.970 no
C56 . C57 . 1.5387(18) yes
C56 . C58 . 1.5395(19) yes
C56 . C59 . 1.5352(18) yes
C57 . H571 . 0.960 no
C57 . H572 . 0.970 no
C57 . H573 . 0.977 no
C58 . H581 . 0.964 no
C58 . H582 . 0.976 no
C58 . H583 . 0.957 no
C59 . H591 . 0.955 no
C59 . H592 . 0.947 no
C59 . H593 . 0.966 no
C60 . C61 . 1.5320(18) yes
C60 . C62 . 1.5297(19) yes
C60 . C63 . 1.5346(19) yes
C61 . H611 . 0.987 no
C61 . H612 . 0.978 no
C61 . H613 . 0.970 no
C62 . H621 . 0.969 no
C62 . H622 . 0.978 no
C62 . H623 . 0.962 no
C63 . H633 . 0.954 no
C63 . H632 . 0.951 no
C63 . H631 . 0.987 no
C64 . C65 . 1.534(2) yes
C64 . C66 . 1.529(2) yes
C64 . C67 . 1.536(2) yes
C65 . H651 . 0.961 no
C65 . H652 . 0.989 no
C65 . H653 . 0.961 no
C66 . H661 . 0.987 no
C66 . H662 . 0.973 no
C66 . H663 . 0.985 no
C67 . H673 . 0.949 no
C67 . H672 . 0.956 no
C67 . H671 . 0.990 no
C68 . C69 . 1.5366(18) yes
C68 . C70 . 1.5376(19) yes
C68 . C71 . 1.5290(18) yes
C69 . H691 . 0.968 no
C69 . H692 . 0.965 no
C69 . H693 . 0.953 no
C70 . H703 . 0.912 no
C70 . H702 . 0.946 no
C70 . H701 . 0.941 no
C71 . H711 . 0.943 no
C71 . H712 . 0.967 no
C71 . H713 . 0.978 no
C901 . N902 . 1.473(2) yes
C901 . H9011 . 0.962 no
C901 . H9012 . 0.939 no
C901 . H9013 . 0.977 no
N902 . O903 . 1.211(2) yes
N902 . O904 . 1.2194(19) yes
C905 . N906 . 1.481(3) yes
C905 . H9053 . 0.952 no
C905 . H9052 . 0.963 no
C905 . H9051 . 0.929 no
N906 . O907 . 1.210(4) yes
N906 . O908 . 1.215(2) yes
C909 . N910 . 1.487(5) yes
C909 . H9091 . 0.977 no
C909 . H9092 . 0.957 no
C909 . H9093 . 0.973 no
N910 . O911 . 1.212(4) yes
N910 . O912 . 1.212(5) yes
C913 . N914 . 1.482(4) yes
C913 . H9131 . 0.953 no
C913 . H9132 . 0.956 no
C913 . H9133 . 0.956 no
N914 . O915 . 1.216(4) yes
N914 . O916 . 1.205(4) yes
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 . C32 . 116.89(9) yes
S2 . C1 . C33 . 121.33(9) yes
C32 . C1 . C33 . 121.68(11) yes
C1 . S2 . C3 . 108.78(6) yes
C1 . S2 . O48 . 108.04(6) yes
C3 . S2 . O48 . 107.08(6) yes
C1 . S2 . O49 . 107.03(6) yes
C3 . S2 . O49 . 107.54(6) yes
O48 . S2 . O49 . 118.12(5) yes
S2 . C3 . C4 . 118.15(10) yes
S2 . C3 . C38 . 120.02(9) yes
C4 . C3 . C38 . 121.26(11) yes
C3 . C4 . C5 . 122.59(12) yes
C3 . C4 . H41 . 117.0 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 116.11(11) yes
C4 . C5 . C56 . 119.51(11) yes
C6 . C5 . C56 . 124.26(11) yes
C5 . C6 . C7 . 120.86(11) yes
C5 . C6 . S37 . 121.32(9) yes
C7 . C6 . S37 . 117.80(9) yes
C6 . C7 . O8 . 122.97(11) yes
C6 . C7 . C38 . 121.92(11) yes
O8 . C7 . C38 . 114.96(10) yes
C7 . O8 . C9 . 119.13(9) yes
O8 . C9 . C10 . 115.67(11) yes
O8 . C9 . C36 . 121.26(11) yes
C10 . C9 . C36 . 123.05(11) yes
C9 . C10 . C11 . 120.65(11) yes
C9 . C10 . H101 . 118.4 no
C11 . C10 . H101 . 121.0 no
C10 . C11 . C12 . 117.12(11) yes
C10 . C11 . C60 . 123.19(11) yes
C12 . C11 . C60 . 119.62(11) yes
C11 . C12 . C13 . 121.90(11) yes
C11 . C12 . H121 . 120.6 no
C13 . C12 . H121 . 117.5 no
C12 . C13 . S14 . 114.16(9) yes
C12 . C13 . C36 . 121.20(11) yes
S14 . C13 . C36 . 123.83(10) yes
C13 . S14 . C15 . 101.55(6) yes
C13 . S14 . O50 . 110.00(6) yes
C15 . S14 . O50 . 109.26(6) yes
C13 . S14 . O51 . 107.83(6) yes
C15 . S14 . O51 . 107.99(6) yes
O50 . S14 . O51 . 118.80(6) yes
S14 . C15 . C16 . 112.40(9) yes
S14 . C15 . H151 . 105.0 no
C16 . C15 . H151 . 109.5 no
S14 . C15 . H152 . 109.5 no
C16 . C15 . H152 . 110.9 no
H151 . C15 . H152 . 109.3 no
C15 . C16 . C17 . 121.82(12) yes
C15 . C16 . N35 . 115.14(12) yes
C17 . C16 . N35 . 123.01(12) yes
C16 . C17 . C18 . 118.39(13) yes
C16 . C17 . H171 . 119.2 no
C18 . C17 . H171 . 122.4 no
C17 . C18 . C19 . 119.11(14) yes
C17 . C18 . H181 . 121.1 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C20 . 118.61(13) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 121.1 no
C19 . C20 . C21 . 121.39(12) yes
C19 . C20 . N35 . 122.93(12) yes
C21 . C20 . N35 . 115.67(12) yes
C20 . C21 . S22 . 111.75(9) yes
C20 . C21 . H211 . 110.3 no
S22 . C21 . H211 . 105.5 no
C20 . C21 . H212 . 110.4 no
S22 . C21 . H212 . 108.5 no
H211 . C21 . H212 . 110.4 no
C21 . S22 . C23 . 103.23(6) yes
C21 . S22 . O52 . 108.56(6) yes
C23 . S22 . O52 . 107.37(6) yes
C21 . S22 . O53 . 107.99(6) yes
C23 . S22 . O53 . 110.27(6) yes
O52 . S22 . O53 . 118.36(6) yes
S22 . C23 . C24 . 118.06(9) yes
S22 . C23 . C34 . 120.15(9) yes
C24 . C23 . C34 . 121.60(11) yes
C23 . C24 . C25 . 120.88(12) yes
C23 . C24 . H241 . 118.7 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 117.55(11) yes
C24 . C25 . C64 . 119.97(12) yes
C26 . C25 . C64 . 122.47(12) yes
C25 . C26 . C27 . 121.44(12) yes
C25 . C26 . H261 . 121.8 no
C27 . C26 . H261 . 116.8 no
C26 . C27 . S28 . 115.27(10) yes
C26 . C27 . C34 . 121.32(11) yes
S28 . C27 . C34 . 122.96(9) yes
C27 . S28 . C29 . 110.01(6) yes
C27 . S28 . O54 . 105.91(6) yes
C29 . S28 . O54 . 106.19(6) yes
C27 . S28 . O55 . 107.38(6) yes
C29 . S28 . O55 . 109.32(6) yes
O54 . S28 . O55 . 117.87(6) yes
S28 . C29 . C30 . 116.33(9) yes
S28 . C29 . C33 . 121.98(9) yes
C30 . C29 . C33 . 121.65(11) yes
C29 . C30 . C31 . 121.76(11) yes
C29 . C30 . H301 . 118.1 no
C31 . C30 . H301 . 120.2 no
C30 . C31 . C32 . 116.90(11) yes
C30 . C31 . C68 . 119.17(11) yes
C32 . C31 . C68 . 123.93(11) yes
C1 . C32 . C31 . 121.36(11) yes
C1 . C32 . H321 . 118.3 no
C31 . C32 . H321 . 120.3 no
C29 . C33 . C1 . 116.62(11) yes
C29 . C33 . O39 . 120.84(11) yes
C1 . C33 . O39 . 122.17(11) yes
C23 . C34 . C27 . 117.13(11) yes
C23 . C34 . O42 . 120.88(11) yes
C27 . C34 . O42 . 121.40(11) yes
C16 . N35 . C20 . 117.69(12) yes
C13 . C36 . C9 . 116.04(11) yes
C13 . C36 . S37 . 123.92(9) yes
C9 . C36 . S37 . 119.93(9) yes
C6 . S37 . C36 . 100.84(6) yes
C7 . C38 . C3 . 117.21(11) yes
C7 . C38 . O45 . 122.42(11) yes
C3 . C38 . O45 . 120.32(11) yes
C33 . O39 . C40 . 117.43(10) yes
O39 . C40 . C41 . 105.59(11) yes
O39 . C40 . H401 . 109.8 no
C41 . C40 . H401 . 111.2 no
O39 . C40 . H402 . 108.3 no
C41 . C40 . H402 . 110.6 no
H401 . C40 . H402 . 111.3 no
C40 . C41 . H411 . 110.2 no
C40 . C41 . H412 . 111.8 no
H411 . C41 . H412 . 109.2 no
C40 . C41 . H413 . 109.6 no
H411 . C41 . H413 . 109.9 no
H412 . C41 . H413 . 106.0 no
C34 . O42 . C43 . 119.12(9) yes
O42 . C43 . C44 . 105.06(10) yes
O42 . C43 . H431 . 109.3 no
C44 . C43 . H431 . 111.2 no
O42 . C43 . H432 . 109.2 no
C44 . C43 . H432 . 112.9 no
H431 . C43 . H432 . 109.1 no
C43 . C44 . H443 . 109.0 no
C43 . C44 . H442 . 109.7 no
H443 . C44 . H442 . 110.7 no
C43 . C44 . H441 . 111.6 no
H443 . C44 . H441 . 107.2 no
H442 . C44 . H441 . 108.6 no
C38 . O45 . C46 . 115.85(9) yes
O45 . C46 . C47 . 106.50(10) yes
O45 . C46 . H461 . 110.0 no
C47 . C46 . H461 . 110.8 no
O45 . C46 . H462 . 109.0 no
C47 . C46 . H462 . 110.7 no
H461 . C46 . H462 . 109.8 no
C46 . C47 . H471 . 109.9 no
C46 . C47 . H472 . 109.9 no
H471 . C47 . H472 . 108.2 no
C46 . C47 . H473 . 111.3 no
H471 . C47 . H473 . 109.6 no
H472 . C47 . H473 . 107.9 no
C5 . C56 . C57 . 111.93(10) yes
C5 . C56 . C58 . 109.85(11) yes
C57 . C56 . C58 . 110.42(11) yes
C5 . C56 . C59 . 111.46(10) yes
C57 . C56 . C59 . 106.33(11) yes
C58 . C56 . C59 . 106.68(11) yes
C56 . C57 . H571 . 109.1 no
C56 . C57 . H572 . 113.0 no
H571 . C57 . H572 . 107.7 no
C56 . C57 . H573 . 110.1 no
H571 . C57 . H573 . 108.1 no
H572 . C57 . H573 . 108.8 no
C56 . C58 . H581 . 109.1 no
C56 . C58 . H582 . 110.3 no
H581 . C58 . H582 . 108.9 no
C56 . C58 . H583 . 110.3 no
H581 . C58 . H583 . 109.2 no
H582 . C58 . H583 . 109.1 no
C56 . C59 . H591 . 107.6 no
C56 . C59 . H592 . 110.2 no
H591 . C59 . H592 . 111.5 no
C56 . C59 . H593 . 109.3 no
H591 . C59 . H593 . 106.9 no
H592 . C59 . H593 . 111.3 no
C11 . C60 . C61 . 109.10(11) yes
C11 . C60 . C62 . 111.52(11) yes
C61 . C60 . C62 . 109.02(12) yes
C11 . C60 . C63 . 109.50(11) yes
C61 . C60 . C63 . 109.62(12) yes
C62 . C60 . C63 . 108.06(12) yes
C60 . C61 . H611 . 108.6 no
C60 . C61 . H612 . 112.1 no
H611 . C61 . H612 . 108.9 no
C60 . C61 . H613 . 111.8 no
H611 . C61 . H613 . 107.1 no
H612 . C61 . H613 . 108.2 no
C60 . C62 . H621 . 108.8 no
C60 . C62 . H622 . 111.4 no
H621 . C62 . H622 . 109.1 no
C60 . C62 . H623 . 110.3 no
H621 . C62 . H623 . 108.3 no
H622 . C62 . H623 . 108.9 no
C60 . C63 . H633 . 107.0 no
C60 . C63 . H632 . 108.3 no
H633 . C63 . H632 . 110.7 no
C60 . C63 . H631 . 111.6 no
H633 . C63 . H631 . 110.9 no
H632 . C63 . H631 . 108.4 no
C25 . C64 . C65 . 108.31(12) yes
C25 . C64 . C66 . 112.16(12) yes
C65 . C64 . C66 . 109.14(15) yes
C25 . C64 . C67 . 109.37(12) yes
C65 . C64 . C67 . 109.27(12) yes
C66 . C64 . C67 . 108.56(14) yes
C64 . C65 . H651 . 107.7 no
C64 . C65 . H652 . 110.3 no
H651 . C65 . H652 . 109.5 no
C64 . C65 . H653 . 110.0 no
H651 . C65 . H653 . 110.2 no
H652 . C65 . H653 . 109.0 no
C64 . C66 . H661 . 110.1 no
C64 . C66 . H662 . 108.6 no
H661 . C66 . H662 . 110.2 no
C64 . C66 . H663 . 109.1 no
H661 . C66 . H663 . 109.9 no
H662 . C66 . H663 . 109.0 no
C64 . C67 . H673 . 107.0 no
C64 . C67 . H672 . 110.1 no
H673 . C67 . H672 . 111.2 no
C64 . C67 . H671 . 109.5 no
H673 . C67 . H671 . 110.0 no
H672 . C67 . H671 . 109.0 no
C31 . C68 . C69 . 109.62(10) yes
C31 . C68 . C70 . 108.99(10) yes
C69 . C68 . C70 . 109.05(11) yes
C31 . C68 . C71 . 111.80(10) yes
C69 . C68 . C71 . 108.29(11) yes
C70 . C68 . C71 . 109.05(11) yes
C68 . C69 . H691 . 112.6 no
C68 . C69 . H692 . 110.4 no
H691 . C69 . H692 . 107.7 no
C68 . C69 . H693 . 112.6 no
H691 . C69 . H693 . 106.2 no
H692 . C69 . H693 . 107.0 no
C68 . C70 . H703 . 106.6 no
C68 . C70 . H702 . 110.1 no
H703 . C70 . H702 . 111.0 no
C68 . C70 . H701 . 109.2 no
H703 . C70 . H701 . 111.1 no
H702 . C70 . H701 . 108.9 no
C68 . C71 . H711 . 108.3 no
C68 . C71 . H712 . 112.0 no
H711 . C71 . H712 . 107.0 no
C68 . C71 . H713 . 110.1 no
H711 . C71 . H713 . 109.8 no
H712 . C71 . H713 . 109.5 no
N902 . C901 . H9011 . 106.3 no
N902 . C901 . H9012 . 107.0 no
H9011 . C901 . H9012 . 107.1 no
N902 . C901 . H9013 . 108.9 no
H9011 . C901 . H9013 . 113.9 no
H9012 . C901 . H9013 . 113.2 no
C901 . N902 . O903 . 117.54(16) yes
C901 . N902 . O904 . 118.11(16) yes
O903 . N902 . O904 . 124.33(15) yes
N906 . C905 . H9053 . 109.7 no
N906 . C905 . H9052 . 109.5 no
H9053 . C905 . H9052 . 109.9 no
N906 . C905 . H9051 . 110.2 no
H9053 . C905 . H9051 . 106.7 no
H9052 . C905 . H9051 . 110.8 no
C905 . N906 . O907 . 118.0(3) yes
C905 . N906 . O908 . 117.9(2) yes
O907 . N906 . O908 . 124.1(3) yes
N910 . C909 . H9091 . 109.3 no
N910 . C909 . H9092 . 109.2 no
H9091 . C909 . H9092 . 110.6 no
N910 . C909 . H9093 . 108.2 no
H9091 . C909 . H9093 . 108.9 no
H9092 . C909 . H9093 . 110.6 no
C909 . N910 . O911 . 117.6(5) yes
C909 . N910 . O912 . 118.2(5) yes
O911 . N910 . O912 . 124.1(5) yes
N914 . C913 . H9131 . 108.1 no
N914 . C913 . H9132 . 108.7 no
H9131 . C913 . H9132 . 110.5 no
N914 . C913 . H9133 . 108.4 no
H9131 . C913 . H9133 . 111.2 no
H9132 . C913 . H9133 . 109.9 no
C913 . N914 . O915 . 117.9(4) yes
C913 . N914 . O916 . 117.9(4) yes
O915 . N914 . O916 . 124.2(4) yes
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
C15 . H151 . O52 2_666 125 0.97 2.41 3.070(3) yes
C18 . H181 . O904 . 164 0.92 2.49 3.386(3) yes
C21 . H212 . O42 . 125 0.97 2.48 3.138(3) yes
C24 . H241 . O51 2_666 172 0.94 2.47 3.405(3) yes
C40 . H401 . O48 . 137 0.99 2.39 3.182(3) yes
C40 . H402 . O55 . 137 0.97 2.33 3.115(3) yes
C43 . H431 . O53 . 122 0.95 2.36 2.966(3) yes
C44 . H443 . O54 2_555 123 0.96 2.54 3.170(3) yes
C46 . H462 . O49 . 125 0.97 2.59 3.243(3) yes
C58 . H582 . O911 . 162 0.98 2.59 3.531(3) yes
C63 . H633 . O911 2_656 149 0.95 2.38 3.232(3) yes
C66 . H661 . O55 2_665 134 0.99 2.59 3.356(3) yes
C66 . H663 . O916 2_655 161 0.98 2.34 3.291(3) yes
C901 . H9011 . O915 1_565 163 0.96 2.32 3.248(3) yes
C901 . H9012 . O50 2_766 169 0.94 2.56 3.485(3) yes
C905 . H9091 . O54 2_655 148 1.01 2.58 3.476(3) yes
C909 . H9091 . O54 2_655 160 0.98 2.58 3.510(3) yes
C913 . H9131 . O55 2_655 161 0.95 2.57 3.485(3) yes



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-8 0 22 x .
3 -12 17 x .
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TL550
_database_code_depnum_ccdc_archive 'CCDC 2068963'
loop_
_audit_author_name
_audit_author_address
'Jan Cejka'
;UCT Prague
Czech Republic
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   15.2602(10)
_cell_length_b                   15.3461(10)
_cell_length_c                   15.8961(10)
_cell_angle_alpha                111.084(2)
_cell_angle_beta                 108.289(2)
_cell_angle_gamma                93.047(2)
_cell_volume                     3239.5(4)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C54 H66 N4 O12 S5 
# Dc =      1.15 Fooo =   1188.00 Mu =      2.34 M =   1123.47
# Found Formula = C58 H78.00 N4 O20 S5 
# Dc =      1.34 FOOO =   1387.99 Mu =      2.53 M =   1311.60

_chemical_formula_sum            'C58 H78.00 N4 O20 S5'
_chemical_formula_moiety         'C54 H66 O12 S5, 4(C H3 N O2)'
_chemical_compound_source        ?
_chemical_formula_weight         1311.60


_cell_measurement_reflns_used    299
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28
_cell_measurement_temperature    180

_exptl_crystal_description       cube
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_min          0.216
_exptl_crystal_size_mid          0.401
_exptl_crystal_size_max          0.413

_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1387.991
_exptl_absorpt_coefficient_mu    0.253

# Sheldrick geometric approximatio 0.90 0.95 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_T_max  0.95
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_reflns_number            232684
_reflns_number_total             13215
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13215 
# Theoretical number of reflections is about 26502 


_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         26.372
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        26.372
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_reflns_limit_h_min              -19
_reflns_limit_h_max              17
_reflns_limit_k_min              -19
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              19

_oxford_diffrn_Wilson_B_factor   1.83
_oxford_diffrn_Wilson_scale      69.96

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.61
_refine_diff_density_max         1.15


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         13209
_refine_ls_number_restraints     0
_refine_ls_number_parameters     784
_oxford_refine_ls_R_factor_ref   0.0499
_refine_ls_wR_factor_ref         0.1083
_refine_ls_goodness_of_fit_ref   1.0078
_refine_ls_shift/su_max          0.0008528
_refine_ls_shift/su_mean         0.0000429


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        13209
_refine_ls_R_factor_all          0.0499
_refine_ls_wR_factor_all         0.1083

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11203
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_gt          0.1034

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.50 3.24 0.860 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
S1 S 1.10952(3) 0.45622(3) 0.79208(3) 0.0168 1.0000 Uani . . . . . .
O2 O 1.16631(8) 0.42429(9) 0.73370(9) 0.0240 1.0000 Uani . . . . . .
O3 O 1.15771(8) 0.52049(8) 0.89135(9) 0.0230 1.0000 Uani . . . . . .
C4 C 1.02671(11) 0.51620(11) 0.73864(11) 0.0170 1.0000 Uani . . . . . .
C5 C 0.96186(11) 0.47226(11) 0.64376(11) 0.0170 1.0000 Uani . . . . . .
O6 O 0.94762(8) 0.37663(8) 0.59135(8) 0.0208 1.0000 Uani . . . . . .
C7 C 1.00520(13) 0.34436(12) 0.53174(13) 0.0257 1.0000 Uani . . . . . .
C8 C 0.97766(17) 0.23822(14) 0.48390(16) 0.0391 1.0000 Uani . . . . . .
H81 H 1.0122 0.2150 0.4440 0.0549 1.0000 Uiso R . . . . .
H82 H 0.9908 0.2120 0.5309 0.0551 1.0000 Uiso R . . . . .
H83 H 0.9128 0.2216 0.4461 0.0546 1.0000 Uiso R . . . . .
H72 H 1.0708 0.3637 0.5720 0.0272 1.0000 Uiso R . . . . .
H71 H 0.9918 0.3715 0.4844 0.0270 1.0000 Uiso R . . . . .
C9 C 0.90581(11) 0.52965(12) 0.60838(12) 0.0191 1.0000 Uani . . . . . .
S10 S 0.82616(3) 0.48733(3) 0.48699(3) 0.0209 1.0000 Uani . . . . . .
O11 O 0.78239(9) 0.56574(9) 0.47663(9) 0.0286 1.0000 Uani . . . . . .
O12 O 0.87501(9) 0.44434(9) 0.42301(9) 0.0282 1.0000 Uani . . . . . .
C13 C 0.73651(11) 0.39649(12) 0.46853(12) 0.0199 1.0000 Uani . . . . . .
C14 C 0.72304(12) 0.30976(12) 0.39220(12) 0.0218 1.0000 Uani . . . . . .
C15 C 0.64886(12) 0.23644(12) 0.36465(12) 0.0229 1.0000 Uani . . . . . .
C16 C 0.58996(12) 0.25279(12) 0.41805(12) 0.0227 1.0000 Uani . . . . . .
C17 C 0.60520(12) 0.33825(12) 0.49664(12) 0.0207 1.0000 Uani . . . . . .
C18 C 0.67892(11) 0.41282(12) 0.52327(12) 0.0204 1.0000 Uani . . . . . .
O19 O 0.69977(9) 0.49403(8) 0.60479(9) 0.0238 1.0000 Uani . . . . . .
C20 C 0.64755(15) 0.56945(13) 0.59384(15) 0.0319 1.0000 Uani . . . . . .
C21 C 0.6661(2) 0.64233(17) 0.69294(19) 0.0512 1.0000 Uani . . . . . .
H212 H 0.6374 0.6941 0.6874 0.0710 1.0000 Uiso R . . . . .
H213 H 0.7312 0.6631 0.7238 0.0712 1.0000 Uiso R . . . . .
H211 H 0.6393 0.6138 0.7264 0.0709 1.0000 Uiso R . . . . .
H202 H 0.6709 0.5967 0.5570 0.0350 1.0000 Uiso R . . . . .
H201 H 0.5821 0.5426 0.5596 0.0353 1.0000 Uiso R . . . . .
S22 S 0.54017(3) 0.34136(3) 0.57278(3) 0.0242 1.0000 Uani . . . . . .
O23 O 0.47096(9) 0.25523(11) 0.52503(10) 0.0339 1.0000 Uani . . . . . .
O24 O 0.50893(10) 0.43026(11) 0.60394(11) 0.0355 1.0000 Uani . . . . . .
C25 C 0.62763(13) 0.33582(13) 0.67613(13) 0.0267 1.0000 Uani . . . . . .
C26 C 0.67049(12) 0.24905(13) 0.64797(12) 0.0240 1.0000 Uani . . . . . .
C27 C 0.75247(13) 0.25296(14) 0.62685(14) 0.0281 1.0000 Uani . . . . . .
C28 C 0.78714(13) 0.17102(15) 0.59357(15) 0.0306 1.0000 Uani . . . . . .
C29 C 0.74215(14) 0.08425(14) 0.58200(14) 0.0288 1.0000 Uani . . . . . .
C30 C 0.66194(13) 0.08003(13) 0.60596(12) 0.0246 1.0000 Uani . . . . . .
C31 C 0.62615(12) 0.16205(13) 0.63758(12) 0.0241 1.0000 Uani . . . . . .
H311 H 0.5728 0.1599 0.6534 0.0253 1.0000 Uiso R . . . . .
C32 C 0.61773(13) -0.01053(13) 0.60522(13) 0.0274 1.0000 Uani . . . . . .
S33 S 0.69130(3) -0.03879(3) 0.70202(3) 0.0226 1.0000 Uani . . . . . .
O34 O 0.76903(10) -0.07342(9) 0.67682(10) 0.0295 1.0000 Uani . . . . . .
O35 O 0.63182(10) -0.09806(9) 0.72268(10) 0.0331 1.0000 Uani . . . . . .
C36 C 0.73028(12) 0.07508(11) 0.79889(12) 0.0206 1.0000 Uani . . . . . .
C37 C 0.81738(12) 0.13304(11) 0.82652(12) 0.0185 1.0000 Uani . . . . . .
S38 S 0.91586(3) 0.09070(3) 0.80352(3) 0.0234 1.0000 Uani . . . . . .
C39 C 0.97363(11) 0.19158(11) 0.79987(12) 0.0183 1.0000 Uani . . . . . .
C40 C 1.03599(12) 0.18325(11) 0.74894(12) 0.0192 1.0000 Uani . . . . . .
C41 C 1.07327(11) 0.26737(11) 0.74730(12) 0.0186 1.0000 Uani . . . . . .
C42 C 1.04907(11) 0.35403(11) 0.79047(11) 0.0164 1.0000 Uani . . . . . .
C43 C 0.98822(11) 0.36227(11) 0.84148(11) 0.0160 1.0000 Uani . . . . . .
C44 C 0.95525(11) 0.27984(11) 0.84903(11) 0.0170 1.0000 Uani . . . . . .
O45 O 0.90986(8) 0.29120(8) 0.91453(8) 0.0198 1.0000 Uani . . . . . .
C46 C 0.82760(11) 0.22818(11) 0.88556(11) 0.0184 1.0000 Uani . . . . . .
C47 C 0.76073(12) 0.26319(12) 0.92338(12) 0.0208 1.0000 Uani . . . . . .
C48 C 0.67803(12) 0.20338(12) 0.90318(12) 0.0228 1.0000 Uani . . . . . .
C49 C 0.66312(13) 0.10976(12) 0.83809(13) 0.0239 1.0000 Uani . . . . . .
H491 H 0.6079 0.0693 0.8193 0.0238 1.0000 Uiso R . . . . .
C50 C 0.61002(13) 0.24201(13) 0.95435(15) 0.0298 1.0000 Uani . . . . . .
C51 C 0.66156(19) 0.2678(2) 1.06254(18) 0.0521 1.0000 Uani . . . . . .
H513 H 0.6178 0.2884 1.0944 0.0697 1.0000 Uiso R . . . . .
H511 H 0.7146 0.3182 1.0876 0.0700 1.0000 Uiso R . . . . .
H512 H 0.6810 0.2129 1.0716 0.0705 1.0000 Uiso R . . . . .
C52 C 0.5218(2) 0.1692(2) 0.9199(3) 0.0723 1.0000 Uani . . . . . .
H521 H 0.4834 0.1986 0.9546 0.0968 1.0000 Uiso R . . . . .
H522 H 0.5398 0.1169 0.9337 0.0965 1.0000 Uiso R . . . . .
H523 H 0.4911 0.1525 0.8520 0.0966 1.0000 Uiso R . . . . .
C53 C 0.58411(19) 0.33149(19) 0.9400(2) 0.0534 1.0000 Uani . . . . . .
H531 H 0.5426 0.3545 0.9743 0.0735 1.0000 Uiso R . . . . .
H533 H 0.6382 0.3795 0.9634 0.0742 1.0000 Uiso R . . . . .
H532 H 0.5516 0.3145 0.8736 0.0741 1.0000 Uiso R . . . . .
H471 H 0.7725 0.3264 0.9628 0.0201 1.0000 Uiso R . . . . .
O54 O 0.96894(8) 0.44917(8) 0.88319(9) 0.0204 1.0000 Uani . . . . . .
C55 C 0.87556(12) 0.45675(13) 0.88728(14) 0.0254 1.0000 Uani . . . . . .
C56 C 0.85148(18) 0.54406(17) 0.8712(2) 0.0481 1.0000 Uani . . . . . .
H561 H 0.7916 0.5532 0.8767 0.0634 1.0000 Uiso R . . . . .
H562 H 0.8968 0.5974 0.9190 0.0636 1.0000 Uiso R . . . . .
H563 H 0.8513 0.5375 0.8093 0.0640 1.0000 Uiso R . . . . .
H552 H 0.8765 0.4631 0.9511 0.0279 1.0000 Uiso R . . . . .
H551 H 0.8310 0.4014 0.8370 0.0275 1.0000 Uiso R . . . . .
H411 H 1.1164 0.2661 0.7165 0.0192 1.0000 Uiso R . . . . .
C57 C 1.06593(14) 0.08881(12) 0.70076(15) 0.0277 1.0000 Uani . . . . . .
C58 C 1.14097(16) 0.10442(14) 0.65908(18) 0.0374 1.0000 Uani . . . . . .
H582 H 1.1566 0.0448 0.6306 0.0485 1.0000 Uiso R . . . . .
H581 H 1.1958 0.1466 0.7098 0.0484 1.0000 Uiso R . . . . .
H583 H 1.1173 0.1289 0.6103 0.0483 1.0000 Uiso R . . . . .
C59 C 0.98135(16) 0.01802(14) 0.61648(16) 0.0376 1.0000 Uani . . . . . .
H591 H 1.0014 -0.0389 0.5855 0.0518 1.0000 Uiso R . . . . .
H592 H 0.9329 0.0022 0.6373 0.0521 1.0000 Uiso R . . . . .
H593 H 0.9549 0.0432 0.5690 0.0519 1.0000 Uiso R . . . . .
C60 C 1.10958(16) 0.04746(16) 0.77554(19) 0.0413 1.0000 Uani . . . . . .
H601 H 1.1281 -0.0092 0.7441 0.0552 1.0000 Uiso R . . . . .
H603 H 1.1640 0.0899 0.8250 0.0548 1.0000 Uiso R . . . . .
H602 H 1.0654 0.0350 0.8041 0.0546 1.0000 Uiso R . . . . .
H322 H 0.6094 -0.0634 0.5461 0.0324 1.0000 Uiso R . . . . .
H321 H 0.5579 -0.0059 0.6140 0.0324 1.0000 Uiso R . . . . .
H291 H 0.7661 0.0299 0.5604 0.0321 1.0000 Uiso R . . . . .
H281 H 0.8404 0.1736 0.5795 0.0322 1.0000 Uiso R . . . . .
H271 H 0.7831 0.3100 0.6353 0.0307 1.0000 Uiso R . . . . .
H251 H 0.6739 0.3927 0.7048 0.0278 1.0000 Uiso R . . . . .
H252 H 0.5954 0.3334 0.7189 0.0282 1.0000 Uiso R . . . . .
H161 H 0.5395 0.2054 0.4014 0.0254 1.0000 Uiso R . . . . .
C61 C 0.63291(13) 0.14074(13) 0.28049(13) 0.0276 1.0000 Uani . . . . . .
C62 C 0.6215(2) 0.06011(15) 0.31373(17) 0.0472 1.0000 Uani . . . . . .
H623 H 0.6131 0.0016 0.2611 0.0662 1.0000 Uiso R . . . . .
H621 H 0.6774 0.0651 0.3651 0.0657 1.0000 Uiso R . . . . .
H622 H 0.5674 0.0618 0.3337 0.0662 1.0000 Uiso R . . . . .
C63 C 0.54328(15) 0.13186(17) 0.19760(15) 0.0399 1.0000 Uani . . . . . .
H632 H 0.5349 0.0729 0.1456 0.0529 1.0000 Uiso R . . . . .
H631 H 0.5498 0.1824 0.1786 0.0528 1.0000 Uiso R . . . . .
H633 H 0.4918 0.1347 0.2200 0.0526 1.0000 Uiso R . . . . .
C64 C 0.71446(16) 0.13265(16) 0.24329(17) 0.0426 1.0000 Uani . . . . . .
H641 H 0.7022 0.0727 0.1917 0.0564 1.0000 Uiso R . . . . .
H643 H 0.7712 0.1388 0.2936 0.0568 1.0000 Uiso R . . . . .
H642 H 0.7213 0.1829 0.2218 0.0567 1.0000 Uiso R . . . . .
H141 H 0.7651 0.3013 0.3583 0.0245 1.0000 Uiso R . . . . .
C65 C 0.91443(12) 0.62543(11) 0.66405(12) 0.0205 1.0000 Uani . . . . . .
C66 C 0.97915(12) 0.66898(11) 0.75764(12) 0.0202 1.0000 Uani . . . . . .
C67 C 1.03441(11) 0.61191(11) 0.79397(12) 0.0194 1.0000 Uani . . . . . .
H671 H 1.0767 0.6381 0.8561 0.0202 1.0000 Uiso R . . . . .
C68 C 0.99140(13) 0.77501(12) 0.81994(13) 0.0270 1.0000 Uani . . . . . .
C69 C 0.9671(2) 0.78593(17) 0.90899(17) 0.0558 1.0000 Uani . . . . . .
H691 H 0.9812 0.8513 0.9476 0.0757 1.0000 Uiso R . . . . .
H693 H 1.0059 0.7539 0.9416 0.0758 1.0000 Uiso R . . . . .
H692 H 0.9020 0.7606 0.8913 0.0764 1.0000 Uiso R . . . . .
C70 C 0.92730(18) 0.82573(14) 0.76613(16) 0.0405 1.0000 Uani . . . . . .
H702 H 0.9389 0.8918 0.8084 0.0538 1.0000 Uiso R . . . . .
H701 H 0.9437 0.8209 0.7120 0.0537 1.0000 Uiso R . . . . .
H703 H 0.8629 0.7968 0.7466 0.0541 1.0000 Uiso R . . . . .
C71 C 1.09335(19) 0.82191(17) 0.8503(3) 0.0721 1.0000 Uani . . . . . .
H711 H 1.1020 0.8879 0.8891 0.0956 1.0000 Uiso R . . . . .
H713 H 1.1326 0.7928 0.8884 0.0959 1.0000 Uiso R . . . . .
H712 H 1.1082 0.8132 0.7947 0.0958 1.0000 Uiso R . . . . .
H651 H 0.8755 0.6607 0.6385 0.0208 1.0000 Uiso R . . . . .
O72 O 0.35454(19) 0.13671(14) 0.60591(17) 0.0698 1.0000 Uani . . . . . .
N73 N 0.34646(17) 0.21887(15) 0.62895(16) 0.0494 1.0000 Uani . . . . . .
O74 O 0.3985(2) 0.28266(19) 0.70251(17) 0.0956 1.0000 Uani . . . . . .
C75 C 0.2729(2) 0.2443(2) 0.5615(3) 0.0644 1.0000 Uani . . . . . .
H751 H 0.2396 0.2837 0.5976 0.0851 1.0000 Uiso R . . . . .
H752 H 0.2325 0.1867 0.5113 0.0856 1.0000 Uiso R . . . . .
H753 H 0.3038 0.2789 0.5363 0.0856 1.0000 Uiso R . . . . .
O76 O 0.7611(3) 0.6797(3) 1.0254(3) 0.1357 1.0000 Uani . . . . . .
N77 N 0.7083(2) 0.6890(2) 1.0675(2) 0.0801 1.0000 Uani . . . . . .
O78 O 0.6896(3) 0.7639(2) 1.1057(3) 0.1279 1.0000 Uani . . . . . .
C79 C 0.6620(3) 0.6045(3) 1.0731(3) 0.0871 1.0000 Uani . . . . . .
H793 H 0.6520 0.6278 1.1332 0.1269 1.0000 Uiso R . . . . .
H792 H 0.7017 0.5600 1.0710 0.1264 1.0000 Uiso R . . . . .
H791 H 0.6037 0.5781 1.0202 0.1259 1.0000 Uiso R . . . . .
O80 O 0.4940(3) 0.4996(3) 0.8499(3) 0.1671 1.0000 Uani . . . . . .
N81 N 0.47430(18) 0.55481(19) 0.81265(17) 0.0616 1.0000 Uani . . . . . .
O82 O 0.5215(2) 0.6306(2) 0.8419(2) 0.1021 1.0000 Uani . . . . . .
C83 C 0.3848(2) 0.5246(2) 0.7329(2) 0.0634 1.0000 Uani . . . . . .
H831 H 0.3788 0.5777 0.7148 0.0936 1.0000 Uiso R . . . . .
H832 H 0.3350 0.5107 0.7537 0.0940 1.0000 Uiso R . . . . .
H833 H 0.3895 0.4711 0.6818 0.0940 1.0000 Uiso R . . . . .
O84 O 0.6976(3) 0.0006(3) 0.9939(2) 0.1254 1.0000 Uani . . . . . .
N85 N 0.7357(3) -0.0552(3) 0.9593(2) 0.0910 1.0000 Uani . . . . . .
O86 O 0.8084(3) -0.0338(3) 0.9431(3) 0.1360 1.0000 Uani . . . . . .
C87 C 0.7011(3) -0.1582(3) 0.9235(3) 0.0790 1.0000 Uani . . . . . .
H871 H 0.7535 -0.1853 0.9496 0.1181 1.0000 Uiso R . . . . .
H872 H 0.6530 -0.1638 0.9478 0.1186 1.0000 Uiso R . . . . .
H873 H 0.6769 -0.1812 0.8547 0.1179 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       139.110
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.11731(2)
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
S1 . O2 . 1.4405(12) yes
S1 . O3 . 1.4417(12) yes
S1 . C4 . 1.7827(16) yes
S1 . C42 . 1.7646(15) yes
C4 . C5 . 1.403(2) yes
C4 . C67 . 1.390(2) yes
C5 . O6 . 1.3668(19) yes
C5 . C9 . 1.399(2) yes
O6 . C7 . 1.465(2) yes
C7 . C8 . 1.498(3) yes
C7 . H72 . 0.964 no
C7 . H71 . 0.959 no
C8 . H81 . 0.935 no
C8 . H82 . 0.945 no
C8 . H83 . 0.946 no
C9 . S10 . 1.7791(17) yes
C9 . C65 . 1.390(2) yes
S10 . O11 . 1.4423(13) yes
S10 . O12 . 1.4391(14) yes
S10 . C13 . 1.7754(16) yes
C13 . C14 . 1.392(2) yes
C13 . C18 . 1.392(2) yes
C14 . C15 . 1.392(2) yes
C14 . H141 . 0.946 no
C15 . C16 . 1.393(2) yes
C15 . C61 . 1.533(2) yes
C16 . C17 . 1.393(2) yes
C16 . H161 . 0.931 no
C17 . C18 . 1.404(2) yes
C17 . S22 . 1.7801(17) yes
C18 . O19 . 1.368(2) yes
O19 . C20 . 1.470(2) yes
C20 . C21 . 1.494(3) yes
C20 . H202 . 0.968 no
C20 . H201 . 0.957 no
C21 . H212 . 0.946 no
C21 . H213 . 0.937 no
C21 . H211 . 0.962 no
S22 . O23 . 1.4371(14) yes
S22 . O24 . 1.4370(15) yes
S22 . C25 . 1.7956(19) yes
C25 . C26 . 1.500(2) yes
C25 . H251 . 0.956 no
C25 . H252 . 0.966 no
C26 . C27 . 1.397(3) yes
C26 . C31 . 1.394(2) yes
C27 . C28 . 1.381(3) yes
C27 . H271 . 0.913 no
C28 . C29 . 1.388(3) yes
C28 . H281 . 0.911 no
C29 . C30 . 1.396(3) yes
C29 . H291 . 0.923 no
C30 . C31 . 1.388(3) yes
C30 . C32 . 1.507(2) yes
C31 . H311 . 0.927 no
C32 . S33 . 1.8066(19) yes
C32 . H322 . 0.961 no
C32 . H321 . 0.968 no
S33 . O34 . 1.4361(14) yes
S33 . O35 . 1.4399(13) yes
S33 . C36 . 1.7767(16) yes
C36 . C37 . 1.406(2) yes
C36 . C49 . 1.394(2) yes
C37 . S38 . 1.7585(17) yes
C37 . C46 . 1.391(2) yes
S38 . C39 . 1.7689(16) yes
C39 . C40 . 1.414(2) yes
C39 . C44 . 1.393(2) yes
C40 . C41 . 1.395(2) yes
C40 . C57 . 1.545(2) yes
C41 . C42 . 1.389(2) yes
C41 . H411 . 0.932 no
C42 . C43 . 1.395(2) yes
C43 . C44 . 1.395(2) yes
C43 . O54 . 1.3538(18) yes
C44 . O45 . 1.3888(19) yes
O45 . C46 . 1.3824(19) yes
C46 . C47 . 1.379(2) yes
C47 . C48 . 1.396(2) yes
C47 . H471 . 0.916 no
C48 . C49 . 1.391(2) yes
C48 . C50 . 1.529(2) yes
C49 . H491 . 0.915 no
C50 . C51 . 1.537(3) yes
C50 . C52 . 1.516(3) yes
C50 . C53 . 1.523(3) yes
C51 . H513 . 0.961 no
C51 . H511 . 0.959 no
C51 . H512 . 0.952 no
C52 . H521 . 0.950 no
C52 . H522 . 0.937 no
C52 . H523 . 0.960 no
C53 . H531 . 0.961 no
C53 . H533 . 0.952 no
C53 . H532 . 0.942 no
O54 . C55 . 1.456(2) yes
C55 . C56 . 1.495(3) yes
C55 . H552 . 0.979 no
C55 . H551 . 0.965 no
C56 . H561 . 0.957 no
C56 . H562 . 0.942 no
C56 . H563 . 0.952 no
C57 . C58 . 1.539(3) yes
C57 . C59 . 1.536(3) yes
C57 . C60 . 1.533(3) yes
C58 . H582 . 0.945 no
C58 . H581 . 0.955 no
C58 . H583 . 0.959 no
C59 . H591 . 0.955 no
C59 . H592 . 0.953 no
C59 . H593 . 0.957 no
C60 . H601 . 0.943 no
C60 . H603 . 0.947 no
C60 . H602 . 0.969 no
C61 . C62 . 1.531(3) yes
C61 . C63 . 1.531(3) yes
C61 . C64 . 1.529(3) yes
C62 . H623 . 0.950 no
C62 . H621 . 0.955 no
C62 . H622 . 0.972 no
C63 . H632 . 0.949 no
C63 . H631 . 0.940 no
C63 . H633 . 0.956 no
C64 . H641 . 0.947 no
C64 . H643 . 0.949 no
C64 . H642 . 0.962 no
C65 . C66 . 1.388(2) yes
C65 . H651 . 0.923 no
C66 . C67 . 1.396(2) yes
C66 . C68 . 1.535(2) yes
C67 . H671 . 0.917 no
C68 . C69 . 1.528(3) yes
C68 . C70 . 1.526(3) yes
C68 . C71 . 1.527(3) yes
C69 . H691 . 0.938 no
C69 . H693 . 0.940 no
C69 . H692 . 0.959 no
C70 . H702 . 0.963 no
C70 . H701 . 0.949 no
C70 . H703 . 0.961 no
C71 . H711 . 0.953 no
C71 . H713 . 0.959 no
C71 . H712 . 0.946 no
O72 . N73 . 1.205(3) yes
N73 . O74 . 1.211(3) yes
N73 . C75 . 1.468(4) yes
C75 . H751 . 0.958 no
C75 . H752 . 0.961 no
C75 . H753 . 0.955 no
O76 . N77 . 1.183(4) yes
N77 . O78 . 1.188(4) yes
N77 . C79 . 1.488(5) yes
C79 . H793 . 0.956 no
C79 . H792 . 0.935 no
C79 . H791 . 0.953 no
O80 . N81 . 1.198(4) yes
N81 . O82 . 1.183(4) yes
N81 . C83 . 1.454(4) yes
C83 . H831 . 0.957 no
C83 . H832 . 0.962 no
C83 . H833 . 0.950 no
O84 . N85 . 1.135(4) yes
N85 . O86 . 1.267(5) yes
N85 . C87 . 1.476(5) yes
C87 . H871 . 0.968 no
C87 . H872 . 0.944 no
C87 . H873 . 0.955 no
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
O2 . S1 . O3 . 117.04(8) yes
O2 . S1 . C4 . 108.45(7) yes
O3 . S1 . C4 . 106.53(7) yes
O2 . S1 . C42 . 107.13(7) yes
O3 . S1 . C42 . 108.17(7) yes
C4 . S1 . C42 . 109.36(7) yes
S1 . C4 . C5 . 122.54(12) yes
S1 . C4 . C67 . 116.02(12) yes
C5 . C4 . C67 . 121.27(14) yes
C4 . C5 . O6 . 121.99(14) yes
C4 . C5 . C9 . 116.58(14) yes
O6 . C5 . C9 . 121.16(14) yes
C5 . O6 . C7 . 116.85(12) yes
O6 . C7 . C8 . 106.33(15) yes
O6 . C7 . H72 . 109.7 no
C8 . C7 . H72 . 111.0 no
O6 . C7 . H71 . 109.0 no
C8 . C7 . H71 . 110.5 no
H72 . C7 . H71 . 110.3 no
C7 . C8 . H81 . 108.9 no
C7 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 109.1 no
C7 . C8 . H83 . 108.9 no
H81 . C8 . H83 . 109.4 no
H82 . C8 . H83 . 110.4 no
C5 . C9 . S10 . 122.24(13) yes
C5 . C9 . C65 . 121.73(15) yes
S10 . C9 . C65 . 115.85(12) yes
C9 . S10 . O11 . 106.59(8) yes
C9 . S10 . O12 . 109.06(8) yes
O11 . S10 . O12 . 117.83(8) yes
C9 . S10 . C13 . 108.85(8) yes
O11 . S10 . C13 . 107.39(8) yes
O12 . S10 . C13 . 106.88(8) yes
S10 . C13 . C14 . 116.21(13) yes
S10 . C13 . C18 . 121.89(13) yes
C14 . C13 . C18 . 121.77(15) yes
C13 . C14 . C15 . 121.38(16) yes
C13 . C14 . H141 . 118.8 no
C15 . C14 . H141 . 119.8 no
C14 . C15 . C16 . 117.18(16) yes
C14 . C15 . C61 . 121.96(16) yes
C16 . C15 . C61 . 120.86(15) yes
C15 . C16 . C17 . 121.60(15) yes
C15 . C16 . H161 . 119.4 no
C17 . C16 . H161 . 118.9 no
C16 . C17 . C18 . 121.19(15) yes
C16 . C17 . S22 . 116.86(13) yes
C18 . C17 . S22 . 121.16(13) yes
C17 . C18 . C13 . 116.83(15) yes
C17 . C18 . O19 . 121.94(15) yes
C13 . C18 . O19 . 120.89(15) yes
C18 . O19 . C20 . 115.84(13) yes
O19 . C20 . C21 . 107.18(17) yes
O19 . C20 . H202 . 108.1 no
C21 . C20 . H202 . 110.5 no
O19 . C20 . H201 . 109.4 no
C21 . C20 . H201 . 112.2 no
H202 . C20 . H201 . 109.4 no
C20 . C21 . H212 . 108.6 no
C20 . C21 . H213 . 108.0 no
H212 . C21 . H213 . 109.5 no
C20 . C21 . H211 . 108.3 no
H212 . C21 . H211 . 110.1 no
H213 . C21 . H211 . 112.2 no
C17 . S22 . O23 . 107.11(8) yes
C17 . S22 . O24 . 111.66(8) yes
O23 . S22 . O24 . 118.13(9) yes
C17 . S22 . C25 . 102.02(8) yes
O23 . S22 . C25 . 108.87(9) yes
O24 . S22 . C25 . 107.83(9) yes
S22 . C25 . C26 . 111.15(13) yes
S22 . C25 . H251 . 107.0 no
C26 . C25 . H251 . 111.3 no
S22 . C25 . H252 . 105.9 no
C26 . C25 . H252 . 110.2 no
H251 . C25 . H252 . 111.2 no
C25 . C26 . C27 . 120.67(16) yes
C25 . C26 . C31 . 120.24(16) yes
C27 . C26 . C31 . 119.01(17) yes
C26 . C27 . C28 . 120.14(17) yes
C26 . C27 . H271 . 119.7 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 120.74(17) yes
C27 . C28 . H281 . 120.1 no
C29 . C28 . H281 . 119.2 no
C28 . C29 . C30 . 119.59(18) yes
C28 . C29 . H291 . 120.3 no
C30 . C29 . H291 . 120.0 no
C29 . C30 . C31 . 119.57(17) yes
C29 . C30 . C32 . 121.04(17) yes
C31 . C30 . C32 . 119.23(16) yes
C26 . C31 . C30 . 120.89(17) yes
C26 . C31 . H311 . 118.9 no
C30 . C31 . H311 . 120.2 no
C30 . C32 . S33 . 111.37(12) yes
C30 . C32 . H322 . 110.8 no
S33 . C32 . H322 . 106.6 no
C30 . C32 . H321 . 112.0 no
S33 . C32 . H321 . 106.4 no
H322 . C32 . H321 . 109.5 no
C32 . S33 . O34 . 108.08(9) yes
C32 . S33 . O35 . 107.72(9) yes
O34 . S33 . O35 . 118.85(8) yes
C32 . S33 . C36 . 101.36(8) yes
O34 . S33 . C36 . 110.31(8) yes
O35 . S33 . C36 . 109.07(8) yes
S33 . C36 . C37 . 123.43(13) yes
S33 . C36 . C49 . 115.11(13) yes
C37 . C36 . C49 . 120.90(15) yes
C36 . C37 . S38 . 124.45(12) yes
C36 . C37 . C46 . 116.20(15) yes
S38 . C37 . C46 . 118.89(13) yes
C37 . S38 . C39 . 100.48(8) yes
S38 . C39 . C40 . 121.46(12) yes
S38 . C39 . C44 . 117.44(12) yes
C40 . C39 . C44 . 121.10(14) yes
C39 . C40 . C41 . 115.95(14) yes
C39 . C40 . C57 . 123.44(14) yes
C41 . C40 . C57 . 120.57(14) yes
C40 . C41 . C42 . 122.53(15) yes
C40 . C41 . H411 . 119.3 no
C42 . C41 . H411 . 118.2 no
S1 . C42 . C41 . 117.52(12) yes
S1 . C42 . C43 . 120.57(12) yes
C41 . C42 . C43 . 121.41(14) yes
C42 . C43 . C44 . 116.61(14) yes
C42 . C43 . O54 . 118.32(14) yes
C44 . C43 . O54 . 125.00(14) yes
C43 . C44 . C39 . 121.99(14) yes
C43 . C44 . O45 . 116.60(14) yes
C39 . C44 . O45 . 121.19(14) yes
C44 . O45 . C46 . 117.91(12) yes
C37 . C46 . O45 . 120.43(14) yes
C37 . C46 . C47 . 122.76(15) yes
O45 . C46 . C47 . 116.66(14) yes
C46 . C47 . C48 . 120.73(15) yes
C46 . C47 . H471 . 118.3 no
C48 . C47 . H471 . 121.0 no
C47 . C48 . C49 . 117.29(16) yes
C47 . C48 . C50 . 119.41(15) yes
C49 . C48 . C50 . 123.28(15) yes
C36 . C49 . C48 . 121.62(16) yes
C36 . C49 . H491 . 118.2 no
C48 . C49 . H491 . 120.2 no
C48 . C50 . C51 . 107.11(16) yes
C48 . C50 . C52 . 112.30(16) yes
C51 . C50 . C52 . 108.4(2) yes
C48 . C50 . C53 . 110.12(17) yes
C51 . C50 . C53 . 108.8(2) yes
C52 . C50 . C53 . 110.0(2) yes
C50 . C51 . H513 . 107.4 no
C50 . C51 . H511 . 110.2 no
H513 . C51 . H511 . 109.8 no
C50 . C51 . H512 . 109.2 no
H513 . C51 . H512 . 109.5 no
H511 . C51 . H512 . 110.7 no
C50 . C52 . H521 . 107.0 no
C50 . C52 . H522 . 107.8 no
H521 . C52 . H522 . 110.9 no
C50 . C52 . H523 . 107.6 no
H521 . C52 . H523 . 110.8 no
H522 . C52 . H523 . 112.4 no
C50 . C53 . H531 . 107.8 no
C50 . C53 . H533 . 111.8 no
H531 . C53 . H533 . 109.7 no
C50 . C53 . H532 . 108.0 no
H531 . C53 . H532 . 108.8 no
H533 . C53 . H532 . 110.7 no
C43 . O54 . C55 . 119.28(12) yes
O54 . C55 . C56 . 107.09(15) yes
O54 . C55 . H552 . 109.4 no
C56 . C55 . H552 . 109.7 no
O54 . C55 . H551 . 109.5 no
C56 . C55 . H551 . 109.9 no
H552 . C55 . H551 . 111.2 no
C55 . C56 . H561 . 109.5 no
C55 . C56 . H562 . 109.4 no
H561 . C56 . H562 . 108.2 no
C55 . C56 . H563 . 109.2 no
H561 . C56 . H563 . 111.3 no
H562 . C56 . H563 . 109.3 no
C40 . C57 . C58 . 111.12(14) yes
C40 . C57 . C59 . 110.26(15) yes
C58 . C57 . C59 . 107.18(17) yes
C40 . C57 . C60 . 110.13(16) yes
C58 . C57 . C60 . 106.98(17) yes
C59 . C57 . C60 . 111.10(17) yes
C57 . C58 . H582 . 107.6 no
C57 . C58 . H581 . 109.8 no
H582 . C58 . H581 . 109.2 no
C57 . C58 . H583 . 111.1 no
H582 . C58 . H583 . 108.6 no
H581 . C58 . H583 . 110.5 no
C57 . C59 . H591 . 109.4 no
C57 . C59 . H592 . 112.1 no
H591 . C59 . H592 . 108.8 no
C57 . C59 . H593 . 111.2 no
H591 . C59 . H593 . 107.3 no
H592 . C59 . H593 . 107.9 no
C57 . C60 . H601 . 107.9 no
C57 . C60 . H603 . 110.4 no
H601 . C60 . H603 . 107.8 no
C57 . C60 . H602 . 111.2 no
H601 . C60 . H602 . 110.4 no
H603 . C60 . H602 . 109.1 no
C15 . C61 . C62 . 109.25(16) yes
C15 . C61 . C63 . 108.65(16) yes
C62 . C61 . C63 . 109.60(18) yes
C15 . C61 . C64 . 111.81(15) yes
C62 . C61 . C64 . 109.26(19) yes
C63 . C61 . C64 . 108.24(17) yes
C61 . C62 . H623 . 108.0 no
C61 . C62 . H621 . 109.9 no
H623 . C62 . H621 . 107.7 no
C61 . C62 . H622 . 110.3 no
H623 . C62 . H622 . 110.0 no
H621 . C62 . H622 . 110.9 no
C61 . C63 . H632 . 107.7 no
C61 . C63 . H631 . 109.4 no
H632 . C63 . H631 . 110.3 no
C61 . C63 . H633 . 108.5 no
H632 . C63 . H633 . 111.4 no
H631 . C63 . H633 . 109.4 no
C61 . C64 . H641 . 109.3 no
C61 . C64 . H643 . 110.0 no
H641 . C64 . H643 . 109.4 no
C61 . C64 . H642 . 109.4 no
H641 . C64 . H642 . 110.2 no
H643 . C64 . H642 . 108.5 no
C9 . C65 . C66 . 121.63(15) yes
C9 . C65 . H651 . 119.2 no
C66 . C65 . H651 . 119.2 no
C65 . C66 . C67 . 117.00(15) yes
C65 . C66 . C68 . 122.67(15) yes
C67 . C66 . C68 . 120.33(15) yes
C66 . C67 . C4 . 121.78(15) yes
C66 . C67 . H671 . 119.2 no
C4 . C67 . H671 . 119.0 no
C66 . C68 . C69 . 109.41(16) yes
C66 . C68 . C70 . 112.36(15) yes
C69 . C68 . C70 . 107.54(18) yes
C66 . C68 . C71 . 108.60(17) yes
C69 . C68 . C71 . 110.1(2) yes
C70 . C68 . C71 . 108.77(19) yes
C68 . C69 . H691 . 106.3 no
C68 . C69 . H693 . 107.5 no
H691 . C69 . H693 . 110.0 no
C68 . C69 . H692 . 111.1 no
H691 . C69 . H692 . 110.9 no
H693 . C69 . H692 . 110.8 no
C68 . C70 . H702 . 108.4 no
C68 . C70 . H701 . 107.7 no
H702 . C70 . H701 . 108.8 no
C68 . C70 . H703 . 109.5 no
H702 . C70 . H703 . 111.0 no
H701 . C70 . H703 . 111.3 no
C68 . C71 . H711 . 109.5 no
C68 . C71 . H713 . 107.9 no
H711 . C71 . H713 . 108.6 no
C68 . C71 . H712 . 109.4 no
H711 . C71 . H712 . 110.7 no
H713 . C71 . H712 . 110.7 no
O72 . N73 . O74 . 123.8(3) yes
O72 . N73 . C75 . 118.3(3) yes
O74 . N73 . C75 . 117.8(3) yes
N73 . C75 . H751 . 107.4 no
N73 . C75 . H752 . 108.3 no
H751 . C75 . H752 . 112.0 no
N73 . C75 . H753 . 106.9 no
H751 . C75 . H753 . 110.5 no
H752 . C75 . H753 . 111.4 no
O76 . N77 . O78 . 122.6(5) yes
O76 . N77 . C79 . 119.7(4) yes
O78 . N77 . C79 . 117.7(4) yes
N77 . C79 . H793 . 105.5 no
N77 . C79 . H792 . 108.9 no
H793 . C79 . H792 . 111.6 no
N77 . C79 . H791 . 109.0 no
H793 . C79 . H791 . 110.9 no
H792 . C79 . H791 . 110.6 no
O80 . N81 . O82 . 122.6(3) yes
O80 . N81 . C83 . 115.1(3) yes
O82 . N81 . C83 . 122.2(3) yes
N81 . C83 . H831 . 103.9 no
N81 . C83 . H832 . 110.1 no
H831 . C83 . H832 . 112.2 no
N81 . C83 . H833 . 107.8 no
H831 . C83 . H833 . 110.2 no
H832 . C83 . H833 . 112.3 no
O84 . N85 . O86 . 122.4(5) yes
O84 . N85 . C87 . 122.8(5) yes
O86 . N85 . C87 . 114.6(4) yes
N85 . C87 . H871 . 106.9 no
N85 . C87 . H872 . 105.5 no
H871 . C87 . H872 . 111.6 no
N85 . C87 . H873 . 106.2 no
H871 . C87 . H873 . 114.6 no
H872 . C87 . H873 . 111.4 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
C7 . H72 . O2 . 140 0.96 2.32 3.122(3) yes
C7 . H71 . O12 . 136 0.96 2.30 3.060(3) yes
C20 . H202 . O11 . 136 0.97 2.40 3.170(3) yes
C47 . H471 . O3 2_767 161 0.92 2.51 3.387(3) yes
C32 . H322 . O72 2_656 151 0.96 2.52 3.390(3) yes
C63 . H633 . O35 2_656 164 0.96 2.46 3.386(3) yes
C69 . H693 . O45 2_767 157 0.94 2.60 3.481(3) yes
C79 . H792 . O3 2_767 163 0.94 2.55 3.455(3) yes
C79 . H791 . O80 . 158 0.95 2.49 3.390(3) yes
C83 . H833 . O24 . 135 0.95 2.49 3.237(3) yes



# Manually omitted reflections

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 1 x .
0 -1 2 x .
-1 0 2 x .
-2 0 1 x .
-1 -1 2 x .
1 0 1 x .
_chemical_melting_point          513.0-517.5
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2069227'
loop_
_audit_author_name
_audit_author_address
'Martin Babor'
;UTC Prague
Czech Republic
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   15.8648(5)
_cell_length_b                   13.9916(3)
_cell_length_c                   19.6709(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.999(3)
_cell_angle_gamma                90
_cell_volume                     4342.5(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

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 0.0181 0.0091 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 0.0492 0.0322 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 0.3331 0.5567 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'


_cell_formula_units_Z            4

# Given Formula = C42 H50 O12 S4 
# Dc =      1.34 Fooo =   1848.00 Mu =     25.18 M =    875.12
# Found Formula = C42 H50 O12 S4 
# Dc =      1.34 FOOO =   1848.00 Mu =     25.18 M =    875.12

_chemical_formula_sum            'C42 H50 O12 S4'
_chemical_formula_moiety         'C42 H50 O12 S4'
_chemical_compound_source        .
_chemical_formula_weight         875.12


_cell_measurement_reflns_used    1547
_cell_measurement_theta_min      3
_cell_measurement_theta_max      74
_cell_measurement_temperature    180

_exptl_crystal_description       lath
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.082
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_max          0.537

_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    2.518

# Sheldrick geometric approximatio 0.54 0.81 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.81
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            76404
_reflns_number_total             8609
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 8609 
# Theoretical number of reflections is about 17219 


_diffrn_reflns_theta_min         2.801
_diffrn_reflns_theta_max         72.490
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        72.490
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -19
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              24

_oxford_diffrn_Wilson_B_factor   1.75
_oxford_diffrn_Wilson_scale      92.61

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.41
_refine_diff_density_max         0.37


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     48
_refine_ls_number_parameters     552
_refine_ls_number_reflns         8608
_oxford_refine_ls_R_factor_ref   0.0392
_refine_ls_wR_factor_ref         0.0942
_refine_ls_goodness_of_fit_ref   0.9893
_refine_ls_shift/su_max          0.0015576
_refine_ls_shift/su_mean         0.0000788


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        8608
_refine_ls_R_factor_all          0.0392
_refine_ls_wR_factor_all         0.0942

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7677
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_gt          0.0898


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 3.10P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
S1 S 0.90524(2) 1.07249(3) 0.65902(2) 0.0199 1.0000 Uani . . . . . .
O2 O 0.94304(7) 1.06780(9) 0.59632(6) 0.0254 1.0000 Uani . . . . . .
O3 O 0.93276(8) 1.14649(8) 0.70698(6) 0.0274 1.0000 Uani . . . . . .
C4 C 0.91677(10) 0.96175(11) 0.70289(8) 0.0203 1.0000 Uani . . . . . .
C5 C 0.89539(10) 0.87659(12) 0.66846(8) 0.0208 1.0000 Uani . . . . . .
O6 O 0.87994(7) 0.87850(8) 0.59891(6) 0.0228 1.0000 Uani . . . . . .
C7 C 0.81683(10) 0.82163(11) 0.56654(8) 0.0200 1.0000 Uani . . . . . .
C8 C 0.79101(10) 0.73330(12) 0.59072(8) 0.0224 1.0000 Uani . . . . . .
S9 S 0.86600(3) 0.68888(3) 0.65840(2) 0.0260 1.0000 Uani . . . . . .
C10 C 0.88809(11) 0.79417(12) 0.70549(9) 0.0228 1.0000 Uani . . . . . .
C11 C 0.89999(10) 0.79425(12) 0.77688(9) 0.0235 1.0000 Uani . . . . . .
C12 C 0.92312(10) 0.87827(12) 0.81199(8) 0.0222 1.0000 Uani . . . . . .
C13 C 0.93165(10) 0.96154(12) 0.77362(9) 0.0216 1.0000 Uani . . . . . .
C14 C 0.93518(11) 0.88431(13) 0.89023(9) 0.0253 1.0000 Uani . . . . . .
C15 C 1.02133(13) 0.92975(14) 0.91282(10) 0.0344 1.0000 Uani . . . . . .
C16 C 0.92994(12) 0.78579(14) 0.92311(9) 0.0317 1.0000 Uani . . . . . .
C17 C 0.86499(15) 0.94727(18) 0.91453(11) 0.0445 1.0000 Uani . . . . . .
O18 O 0.83345(10) 0.62057(9) 0.70270(7) 0.0404 1.0000 Uani . . . . . .
O19 O 0.93910(9) 0.66401(10) 0.62499(7) 0.0367 1.0000 Uani . . . . . .
C20 C 0.72003(11) 0.68534(12) 0.55530(9) 0.0245 1.0000 Uani . . . . . .
C21 C 0.68507(11) 0.72817(12) 0.49502(9) 0.0247 1.0000 Uani . . . . . .
C22 C 0.71602(10) 0.81184(12) 0.46902(8) 0.0211 1.0000 Uani . . . . . .
C23 C 0.78156(10) 0.86182(11) 0.50495(8) 0.0198 1.0000 Uani . . . . . .
O24 O 0.80575(7) 0.94991(8) 0.48560(6) 0.0233 1.0000 Uani . . . . . .
C25 C 0.88700(11) 0.95648(14) 0.45876(10) 0.0293 1.0000 Uani . . . . . .
S26 S 0.67334(2) 0.84639(3) 0.38479(2) 0.0214 1.0000 Uani . . . . . .
O27 O 0.73275(8) 0.81628(9) 0.33891(6) 0.0297 1.0000 Uani . . . . . .
O28 O 0.58795(8) 0.81089(9) 0.37510(7) 0.0290 1.0000 Uani . . . . . .
C29 C 0.67109(10) 0.97240(12) 0.38526(8) 0.0228 1.0000 Uani . . . . . .
C30 C 0.63134(10) 1.02064(12) 0.43531(8) 0.0218 1.0000 Uani . . . . . .
O31 O 0.58992(8) 0.97878(9) 0.48379(7) 0.0291 1.0000 Uani . . . . . .
C32 C 0.64282(10) 1.11946(12) 0.43864(9) 0.0228 1.0000 Uani . . . . . .
S33 S 0.60763(2) 1.18498(3) 0.50715(2) 0.0224 1.0000 Uani . . . . . .
O34 O 0.63670(8) 1.28170(9) 0.50271(7) 0.0299 1.0000 Uani . . . . . .
O35 O 0.51807(7) 1.17043(9) 0.50961(6) 0.0279 1.0000 Uani . . . . . .
C36 C 0.66239(10) 1.12858(12) 0.57980(9) 0.0230 1.0000 Uani . . . . . .
C37 C 0.75132(10) 1.12539(11) 0.58580(8) 0.0204 1.0000 Uani . . . . . .
C38 C 0.79189(10) 1.07923(12) 0.64316(9) 0.0214 1.0000 Uani . . . . . .
C39 C 0.74427(11) 1.03806(14) 0.69118(9) 0.0276 1.0000 Uani . . . . . .
C40 C 0.65623(11) 1.03822(14) 0.68411(10) 0.0307 1.0000 Uani . . . . . .
C41 C 0.61597(11) 1.08580(14) 0.62748(9) 0.0283 1.0000 Uani . . . . . .
C42 C 0.60599(12) 0.98501(19) 0.73512(11) 0.0544 1.0000 Uani D U . . . .
C43 C 0.6588(2) 0.9422(3) 0.7935(2) 0.0658 0.640(5) Uani D U P 1 2 .
C44 C 0.6395(4) 0.8802(6) 0.7407(4) 0.0782 0.360(5) Uani D U P 1 1 .
C45 C 0.5149(4) 0.9832(5) 0.7183(3) 0.0524 0.360(5) Uani D U P 1 1 .
C46 C 0.5433(3) 1.0567(5) 0.7615(2) 0.1019 0.640(5) Uani D U P 1 2 .
C47 C 0.6271(4) 1.0358(7) 0.8073(4) 0.0742 0.360(5) Uani D U P 1 1 .
C48 C 0.5551(3) 0.9044(4) 0.6932(3) 0.0958 0.640(5) Uani D U P 1 2 .
O49 O 0.79269(7) 1.16229(9) 0.53471(6) 0.0252 1.0000 Uani . . . . . .
C50 C 0.83426(13) 1.25209(14) 0.54888(12) 0.0381 1.0000 Uani . . . . . .
C51 C 0.69019(12) 1.16736(13) 0.39400(9) 0.0276 1.0000 Uani . . . . . .
C52 C 0.72824(12) 1.11921(13) 0.34302(9) 0.0298 1.0000 Uani . . . . . .
C53 C 0.71795(12) 1.02041(13) 0.33996(9) 0.0271 1.0000 Uani . . . . . .
C54 C 0.78145(16) 1.17286(15) 0.29457(11) 0.0440 1.0000 Uani . . . . . .
C55 C 0.8109(3) 1.2693(2) 0.32418(17) 0.0840 1.0000 Uani . . . . . .
C56 C 0.8563(2) 1.1146(2) 0.2780(2) 0.0954 1.0000 Uani . . . . . .
C57 C 0.7240(3) 1.1915(3) 0.22820(15) 0.0932 1.0000 Uani . . . . . .
C58 C 0.67948(12) 0.59213(14) 0.57893(11) 0.0333 1.0000 Uani . . . . . .
C59 C 0.74242(14) 0.50846(13) 0.57967(11) 0.0368 1.0000 Uani . . . . . .
C60 C 0.60200(17) 0.56314(19) 0.52957(15) 0.0581 1.0000 Uani . . . . . .
C61 C 0.64713(15) 0.60870(17) 0.64911(13) 0.0477 1.0000 Uani . . . . . .
H111 H 0.8912 0.7357 0.8007 0.0284 1.0000 Uiso R . . . . .
H131 H 0.9468 1.0211 0.7955 0.0264 1.0000 Uiso R . . . . .
H152 H 1.0337 0.9253 0.9624 0.0511 1.0000 Uiso R . . . . .
H151 H 1.0224 0.9965 0.8996 0.0512 1.0000 Uiso R . . . . .
H153 H 1.0661 0.8960 0.8920 0.0504 1.0000 Uiso R . . . . .
H162 H 0.9379 0.7966 0.9736 0.0475 1.0000 Uiso R . . . . .
H161 H 0.9731 0.7432 0.9091 0.0486 1.0000 Uiso R . . . . .
H163 H 0.8742 0.7584 0.9101 0.0487 1.0000 Uiso R . . . . .
H171 H 0.8737 0.9496 0.9648 0.0669 1.0000 Uiso R . . . . .
H173 H 0.8670 1.0136 0.8958 0.0669 1.0000 Uiso R . . . . .
H172 H 0.8068 0.9193 0.9008 0.0668 1.0000 Uiso R . . . . .
H211 H 0.6378 0.6989 0.4697 0.0292 1.0000 Uiso R . . . . .
H252 H 0.9025 1.0244 0.4586 0.0461 1.0000 Uiso R . . . . .
H251 H 0.9306 0.9213 0.4873 0.0457 1.0000 Uiso R . . . . .
H253 H 0.8828 0.9311 0.4118 0.0459 1.0000 Uiso R . . . . .
H391 H 0.7737 1.0066 0.7295 0.0324 1.0000 Uiso R . . . . .
H411 H 0.5541 1.0894 0.6202 0.0340 1.0000 Uiso R . . . . .
H431 H 0.6224 0.9126 0.8242 0.0966 0.640(5) Uiso R . P 1 2 .
H433 H 0.6941 0.9896 0.8184 0.0967 0.640(5) Uiso R . P 1 2 .
H432 H 0.6970 0.8954 0.7785 0.0969 0.640(5) Uiso R . P 1 2 .
H441 H 0.6076 0.8441 0.7716 0.1120 0.360(5) Uiso R . P 1 1 .
H442 H 0.6992 0.8812 0.7592 0.1120 0.360(5) Uiso R . P 1 1 .
H443 H 0.6347 0.8511 0.6949 0.1119 0.360(5) Uiso R . P 1 1 .
H452 H 0.4888 0.9500 0.7526 0.0823 0.360(5) Uiso R . P 1 1 .
H451 H 0.4936 1.0469 0.7150 0.0830 0.360(5) Uiso R . P 1 1 .
H453 H 0.5002 0.9530 0.6751 0.0830 0.360(5) Uiso R . P 1 1 .
H462 H 0.5100 1.0235 0.7931 0.1342 0.640(5) Uiso R . P 1 2 .
H461 H 0.5727 1.1127 0.7828 0.1334 0.640(5) Uiso R . P 1 2 .
H463 H 0.5049 1.0790 0.7231 0.1341 0.640(5) Uiso R . P 1 2 .
H471 H 0.5985 1.0013 0.8412 0.1067 0.360(5) Uiso R . P 1 1 .
H473 H 0.6882 1.0337 0.8207 0.1069 0.360(5) Uiso R . P 1 1 .
H472 H 0.6073 1.1023 0.8047 0.1070 0.360(5) Uiso R . P 1 1 .
H481 H 0.5168 0.8737 0.7231 0.1341 0.640(5) Uiso R . P 1 2 .
H483 H 0.5929 0.8576 0.6746 0.1340 0.640(5) Uiso R . P 1 2 .
H482 H 0.5193 0.9332 0.6550 0.1339 0.640(5) Uiso R . P 1 2 .
H501 H 0.8728 1.2631 0.5148 0.0599 1.0000 Uiso R . . . . .
H502 H 0.8671 1.2500 0.5941 0.0591 1.0000 Uiso R . . . . .
H503 H 0.7925 1.3044 0.5487 0.0602 1.0000 Uiso R . . . . .
H511 H 0.6988 1.2348 0.4006 0.0340 1.0000 Uiso R . . . . .
H531 H 0.7438 0.9822 0.3065 0.0336 1.0000 Uiso R . . . . .
H553 H 0.8444 1.3018 0.2918 0.1337 1.0000 Uiso R . . . . .
H552 H 0.8468 1.2548 0.3671 0.1340 1.0000 Uiso R . . . . .
H551 H 0.7623 1.3092 0.3339 0.1347 1.0000 Uiso R . . . . .
H561 H 0.8914 1.1530 0.2503 0.1426 1.0000 Uiso R . . . . .
H563 H 0.8913 1.0947 0.3205 0.1439 1.0000 Uiso R . . . . .
H562 H 0.8351 1.0593 0.2503 0.1437 1.0000 Uiso R . . . . .
H571 H 0.7586 1.2265 0.1977 0.1384 1.0000 Uiso R . . . . .
H573 H 0.6769 1.2301 0.2401 0.1407 1.0000 Uiso R . . . . .
H572 H 0.7085 1.1296 0.2078 0.1397 1.0000 Uiso R . . . . .
H591 H 0.7148 0.4509 0.5918 0.0560 1.0000 Uiso R . . . . .
H592 H 0.7924 0.5188 0.6109 0.0553 1.0000 Uiso R . . . . .
H593 H 0.7592 0.5010 0.5349 0.0566 1.0000 Uiso R . . . . .
H602 H 0.5784 0.5054 0.5483 0.0877 1.0000 Uiso R . . . . .
H601 H 0.5568 0.6149 0.5262 0.0878 1.0000 Uiso R . . . . .
H603 H 0.6210 0.5493 0.4843 0.0876 1.0000 Uiso R . . . . .
H612 H 0.6260 0.5493 0.6645 0.0731 1.0000 Uiso R . . . . .
H611 H 0.6942 0.6319 0.6829 0.0729 1.0000 Uiso R . . . . .
H613 H 0.6015 0.6551 0.6436 0.0728 1.0000 Uiso R . . . . .
H311 H 0.5641 0.9303 0.4721 0.0436 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       39(5)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.10771(3)
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
S1 . O2 . 1.4283(12) yes
S1 . O3 . 1.4374(12) yes
S1 . C4 . 1.7737(17) yes
S1 . C38 . 1.7952(16) yes
C4 . C5 . 1.395(2) yes
C4 . C13 . 1.387(2) yes
C5 . O6 . 1.365(2) yes
C5 . C10 . 1.375(2) yes
O6 . C7 . 1.3812(19) yes
C7 . C8 . 1.401(2) yes
C7 . C23 . 1.398(2) yes
C8 . S9 . 1.8009(17) yes
C8 . C20 . 1.428(2) yes
S9 . C10 . 1.7560(17) yes
S9 . O18 . 1.4261(14) yes
S9 . O19 . 1.4342(14) yes
C10 . C11 . 1.397(2) yes
C11 . C12 . 1.393(2) yes
C11 . H111 . 0.961 no
C12 . C13 . 1.402(2) yes
C12 . C14 . 1.533(2) yes
C13 . H131 . 0.957 no
C14 . C15 . 1.531(2) yes
C14 . C16 . 1.529(2) yes
C14 . C17 . 1.535(3) yes
C15 . H152 . 0.976 no
C15 . H151 . 0.971 no
C15 . H153 . 0.977 no
C16 . H162 . 0.999 no
C16 . H161 . 0.969 no
C16 . H163 . 0.974 no
C17 . H171 . 0.985 no
C17 . H173 . 1.001 no
C17 . H172 . 1.013 no
C20 . C21 . 1.391(2) yes
C20 . C58 . 1.547(2) yes
C21 . C22 . 1.388(2) yes
C21 . H211 . 0.948 no
C22 . C23 . 1.384(2) yes
C22 . S26 . 1.7897(17) yes
C23 . O24 . 1.3572(19) yes
O24 . C25 . 1.446(2) yes
C25 . H252 . 0.982 no
C25 . H251 . 0.976 no
C25 . H253 . 0.986 no
S26 . O27 . 1.4347(13) yes
S26 . O28 . 1.4368(13) yes
S26 . C29 . 1.7636(17) yes
C29 . C30 . 1.397(2) yes
C29 . C53 . 1.392(2) yes
C30 . O31 . 1.347(2) yes
C30 . C32 . 1.395(2) yes
O31 . H311 . 0.812 no
C32 . S33 . 1.7679(17) yes
C32 . C51 . 1.387(2) yes
S33 . O34 . 1.4352(13) yes
S33 . O35 . 1.4412(12) yes
S33 . C36 . 1.7777(17) yes
C36 . C37 . 1.404(2) yes
C36 . C41 . 1.387(2) yes
C37 . C38 . 1.397(2) yes
C37 . O49 . 1.3586(19) yes
C38 . C39 . 1.394(2) yes
C39 . C40 . 1.389(2) yes
C39 . H391 . 0.953 no
C40 . C41 . 1.394(3) yes
C40 . C42 . 1.537(2) yes
C41 . H411 . 0.979 no
C42 . C44 . 1.559(8) yes
C42 . C45 . 1.449(6) yes
C42 . C47 . 1.592(8) yes
C42 . C43 . 1.476(4) yes
C42 . C46 . 1.540(6) yes
C42 . C48 . 1.570(6) yes
C43 . H431 . 0.971 no
C43 . H433 . 0.968 no
C43 . H432 . 0.958 no
C44 . H441 . 0.973 no
C44 . H442 . 0.979 no
C44 . H443 . 0.984 no
C45 . H452 . 0.950 no
C45 . H451 . 0.953 no
C45 . H453 . 0.956 no
C46 . H462 . 0.973 no
C46 . H461 . 0.983 no
C46 . H463 . 0.971 no
C47 . H471 . 0.972 no
C47 . H473 . 0.978 no
C47 . H472 . 0.982 no
C48 . H481 . 0.986 no
C48 . H483 . 0.984 no
C48 . H482 . 0.981 no
O49 . C50 . 1.433(2) yes
C50 . H501 . 0.966 no
C50 . H502 . 0.983 no
C50 . H503 . 0.987 no
C51 . C52 . 1.397(3) yes
C51 . H511 . 0.961 no
C52 . C53 . 1.393(3) yes
C52 . C54 . 1.534(2) yes
C53 . H531 . 0.972 no
C54 . C55 . 1.524(3) yes
C54 . C56 . 1.504(4) yes
C54 . C57 . 1.534(4) yes
C55 . H553 . 0.983 no
C55 . H552 . 0.990 no
C55 . H551 . 0.987 no
C56 . H561 . 0.980 no
C56 . H563 . 0.994 no
C56 . H562 . 0.985 no
C57 . H571 . 0.984 no
C57 . H573 . 0.971 no
C57 . H572 . 0.976 no
C58 . C59 . 1.538(3) yes
C58 . C60 . 1.539(3) yes
C58 . C61 . 1.540(3) yes
C59 . H591 . 0.960 no
C59 . H592 . 0.962 no
C59 . H593 . 0.953 no
C60 . H602 . 0.978 no
C60 . H601 . 1.016 no
C60 . H603 . 0.988 no
C61 . H612 . 0.957 no
C61 . H611 . 1.000 no
C61 . H613 . 0.970 no
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
O2 . S1 . O3 . 118.27(7) yes
O2 . S1 . C4 . 110.41(7) yes
O3 . S1 . C4 . 107.53(8) yes
O2 . S1 . C38 . 110.83(8) yes
O3 . S1 . C38 . 107.84(7) yes
C4 . S1 . C38 . 100.42(7) yes
S1 . C4 . C5 . 120.18(13) yes
S1 . C4 . C13 . 119.21(12) yes
C5 . C4 . C13 . 119.52(15) yes
C4 . C5 . O6 . 118.63(14) yes
C4 . C5 . C10 . 119.27(15) yes
O6 . C5 . C10 . 122.08(14) yes
C5 . O6 . C7 . 119.76(12) yes
O6 . C7 . C8 . 125.13(15) yes
O6 . C7 . C23 . 111.89(14) yes
C8 . C7 . C23 . 122.97(15) yes
C7 . C8 . S9 . 111.19(12) yes
C7 . C8 . C20 . 119.50(15) yes
S9 . C8 . C20 . 128.67(13) yes
C8 . S9 . C10 . 100.39(8) yes
C8 . S9 . O18 . 115.44(9) yes
C10 . S9 . O18 . 107.75(8) yes
C8 . S9 . O19 . 104.38(8) yes
C10 . S9 . O19 . 108.60(8) yes
O18 . S9 . O19 . 118.64(9) yes
S9 . C10 . C5 . 116.58(13) yes
S9 . C10 . C11 . 121.96(13) yes
C5 . C10 . C11 . 121.44(15) yes
C10 . C11 . C12 . 119.99(16) yes
C10 . C11 . H111 . 118.5 no
C12 . C11 . H111 . 121.5 no
C11 . C12 . C13 . 118.00(15) yes
C11 . C12 . C14 . 122.89(15) yes
C13 . C12 . C14 . 119.04(15) yes
C12 . C13 . C4 . 121.72(15) yes
C12 . C13 . H131 . 121.0 no
C4 . C13 . H131 . 117.3 no
C12 . C14 . C15 . 109.17(14) yes
C12 . C14 . C16 . 111.62(14) yes
C15 . C14 . C16 . 109.76(15) yes
C12 . C14 . C17 . 109.01(15) yes
C15 . C14 . C17 . 109.03(16) yes
C16 . C14 . C17 . 108.21(16) yes
C14 . C15 . H152 . 110.1 no
C14 . C15 . H151 . 111.2 no
H152 . C15 . H151 . 108.8 no
C14 . C15 . H153 . 110.1 no
H152 . C15 . H153 . 107.9 no
H151 . C15 . H153 . 108.6 no
C14 . C16 . H162 . 106.1 no
C14 . C16 . H161 . 111.3 no
H162 . C16 . H161 . 110.9 no
C14 . C16 . H163 . 109.4 no
H162 . C16 . H163 . 109.7 no
H161 . C16 . H163 . 109.4 no
C14 . C17 . H171 . 107.6 no
C14 . C17 . H173 . 111.5 no
H171 . C17 . H173 . 109.5 no
C14 . C17 . H172 . 111.5 no
H171 . C17 . H172 . 108.0 no
H173 . C17 . H172 . 108.8 no
C8 . C20 . C21 . 115.93(15) yes
C8 . C20 . C58 . 125.51(16) yes
C21 . C20 . C58 . 118.56(15) yes
C20 . C21 . C22 . 123.55(16) yes
C20 . C21 . H211 . 119.0 no
C22 . C21 . H211 . 117.4 no
C21 . C22 . C23 . 120.92(15) yes
C21 . C22 . S26 . 117.05(13) yes
C23 . C22 . S26 . 121.84(12) yes
C7 . C23 . C22 . 116.77(14) yes
C7 . C23 . O24 . 120.59(14) yes
C22 . C23 . O24 . 122.34(15) yes
C23 . O24 . C25 . 116.68(13) yes
O24 . C25 . H252 . 107.2 no
O24 . C25 . H251 . 111.3 no
H252 . C25 . H251 . 109.1 no
O24 . C25 . H253 . 110.2 no
H252 . C25 . H253 . 109.8 no
H251 . C25 . H253 . 109.4 no
C22 . S26 . O27 . 107.05(8) yes
C22 . S26 . O28 . 106.84(8) yes
O27 . S26 . O28 . 119.17(8) yes
C22 . S26 . C29 . 105.73(8) yes
O27 . S26 . C29 . 108.17(8) yes
O28 . S26 . C29 . 109.09(8) yes
S26 . C29 . C30 . 119.83(13) yes
S26 . C29 . C53 . 117.83(13) yes
C30 . C29 . C53 . 121.92(16) yes
C29 . C30 . O31 . 125.33(15) yes
C29 . C30 . C32 . 116.45(15) yes
O31 . C30 . C32 . 117.93(15) yes
C30 . O31 . H311 . 115.6 no
C30 . C32 . S33 . 119.97(13) yes
C30 . C32 . C51 . 121.73(16) yes
S33 . C32 . C51 . 117.86(13) yes
C32 . S33 . O34 . 108.27(8) yes
C32 . S33 . O35 . 110.07(8) yes
O34 . S33 . O35 . 117.35(7) yes
C32 . S33 . C36 . 102.47(8) yes
O34 . S33 . C36 . 109.53(8) yes
O35 . S33 . C36 . 108.12(8) yes
S33 . C36 . C37 . 118.95(13) yes
S33 . C36 . C41 . 119.05(13) yes
C37 . C36 . C41 . 121.95(16) yes
C36 . C37 . C38 . 117.16(14) yes
C36 . C37 . O49 . 118.99(15) yes
C38 . C37 . O49 . 123.76(14) yes
S1 . C38 . C37 . 122.22(12) yes
S1 . C38 . C39 . 117.67(13) yes
C37 . C38 . C39 . 120.10(15) yes
C38 . C39 . C40 . 122.81(17) yes
C38 . C39 . H391 . 118.2 no
C40 . C39 . H391 . 119.0 no
C39 . C40 . C41 . 116.91(16) yes
C39 . C40 . C42 . 121.23(17) yes
C41 . C40 . C42 . 121.82(16) yes
C40 . C41 . C36 . 121.00(16) yes
C40 . C41 . H411 . 120.7 no
C36 . C41 . H411 . 118.3 no
C40 . C42 . C44 . 107.7(3) yes
C40 . C42 . C45 . 115.6(3) yes
C44 . C42 . C45 . 108.93(18) yes
C40 . C42 . C47 . 106.9(3) yes
C44 . C42 . C47 . 108.58(19) yes
C45 . C42 . C47 . 108.86(18) yes
C40 . C42 . C43 . 114.41(19) yes
C40 . C42 . C46 . 107.6(2) yes
C43 . C42 . C46 . 109.66(17) yes
C40 . C42 . C48 . 106.2(2) yes
C43 . C42 . C48 . 109.60(17) yes
C46 . C42 . C48 . 109.24(18) yes
C42 . C43 . H431 . 109.3 no
C42 . C43 . H433 . 111.5 no
H431 . C43 . H433 . 109.0 no
C42 . C43 . H432 . 111.3 no
H431 . C43 . H432 . 109.7 no
H433 . C43 . H432 . 105.9 no
C42 . C44 . H441 . 109.7 no
C42 . C44 . H442 . 108.9 no
H441 . C44 . H442 . 108.7 no
C42 . C44 . H443 . 109.4 no
H441 . C44 . H443 . 111.1 no
H442 . C44 . H443 . 109.0 no
C42 . C45 . H452 . 110.2 no
C42 . C45 . H451 . 109.7 no
H452 . C45 . H451 . 109.2 no
C42 . C45 . H453 . 110.8 no
H452 . C45 . H453 . 109.4 no
H451 . C45 . H453 . 107.5 no
C42 . C46 . H462 . 108.4 no
C42 . C46 . H461 . 111.5 no
H462 . C46 . H461 . 112.0 no
C42 . C46 . H463 . 108.8 no
H462 . C46 . H463 . 108.2 no
H461 . C46 . H463 . 107.8 no
C42 . C47 . H471 . 108.6 no
C42 . C47 . H473 . 109.6 no
H471 . C47 . H473 . 108.7 no
C42 . C47 . H472 . 109.9 no
H471 . C47 . H472 . 109.8 no
H473 . C47 . H472 . 110.2 no
C42 . C48 . H481 . 108.4 no
C42 . C48 . H483 . 111.9 no
H481 . C48 . H483 . 111.7 no
C42 . C48 . H482 . 109.4 no
H481 . C48 . H482 . 107.0 no
H483 . C48 . H482 . 108.3 no
C37 . O49 . C50 . 115.94(14) yes
O49 . C50 . H501 . 108.4 no
O49 . C50 . H502 . 109.8 no
H501 . C50 . H502 . 108.6 no
O49 . C50 . H503 . 110.8 no
H501 . C50 . H503 . 110.7 no
H502 . C50 . H503 . 108.5 no
C32 . C51 . C52 . 121.67(17) yes
C32 . C51 . H511 . 117.9 no
C52 . C51 . H511 . 120.3 no
C51 . C52 . C53 . 116.90(16) yes
C51 . C52 . C54 . 121.15(17) yes
C53 . C52 . C54 . 121.91(17) yes
C52 . C53 . C29 . 121.30(16) yes
C52 . C53 . H531 . 121.3 no
C29 . C53 . H531 . 117.4 no
C52 . C54 . C55 . 111.26(18) yes
C52 . C54 . C56 . 111.56(19) yes
C55 . C54 . C56 . 110.2(3) yes
C52 . C54 . C57 . 107.2(2) yes
C55 . C54 . C57 . 107.8(3) yes
C56 . C54 . C57 . 108.6(3) yes
C54 . C55 . H553 . 109.0 no
C54 . C55 . H552 . 105.7 no
H553 . C55 . H552 . 110.3 no
C54 . C55 . H551 . 111.1 no
H553 . C55 . H551 . 110.5 no
H552 . C55 . H551 . 110.1 no
C54 . C56 . H561 . 109.3 no
C54 . C56 . H563 . 110.8 no
H561 . C56 . H563 . 108.7 no
C54 . C56 . H562 . 108.3 no
H561 . C56 . H562 . 107.7 no
H563 . C56 . H562 . 112.0 no
C54 . C57 . H571 . 106.5 no
C54 . C57 . H573 . 107.0 no
H571 . C57 . H573 . 111.3 no
C54 . C57 . H572 . 107.5 no
H571 . C57 . H572 . 108.8 no
H573 . C57 . H572 . 115.2 no
C20 . C58 . C59 . 110.78(16) yes
C20 . C58 . C60 . 111.25(16) yes
C59 . C58 . C60 . 106.28(19) yes
C20 . C58 . C61 . 109.30(16) yes
C59 . C58 . C61 . 112.53(17) yes
C60 . C58 . C61 . 106.6(2) yes
C58 . C59 . H591 . 109.2 no
C58 . C59 . H592 . 112.5 no
H591 . C59 . H592 . 109.5 no
C58 . C59 . H593 . 108.6 no
H591 . C59 . H593 . 108.5 no
H592 . C59 . H593 . 108.4 no
C58 . C60 . H602 . 107.0 no
C58 . C60 . H601 . 111.4 no
H602 . C60 . H601 . 108.5 no
C58 . C60 . H603 . 108.8 no
H602 . C60 . H603 . 110.0 no
H601 . C60 . H603 . 111.1 no
C58 . C61 . H612 . 108.2 no
C58 . C61 . H611 . 110.4 no
H612 . C61 . H611 . 109.5 no
C58 . C61 . H613 . 108.4 no
H612 . C61 . H613 . 109.5 no
H611 . C61 . H613 . 110.7 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
C15 . H151 . O19 4_756 167 0.97 2.48 3.433(4) yes
C50 . H503 . O34 . 122 0.99 2.56 3.198(4) yes
C55 . H553 . O3 3_574 170 0.98 2.40 3.372(4) yes
C59 . H592 . O18 . 137 0.96 2.34 3.110(4) yes
C61 . H611 . O18 . 139 1.00 2.21 3.037(4) yes
O31 . H311 . O28 . 130 0.81 2.59 3.174(4) yes
O31 . H311 . O35 2_676 150 0.81 1.98 2.712(4) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12a
_database_code_depnum_ccdc_archive 'CCDC 2069369'
loop_
_audit_author_name
_audit_author_address
'Martin Babor'
;UTC Prague
Czech Republic
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_12a                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.85 eA-3
RESPONSE: This peak in the electron density map was probably caused due to the deformation of electron density nearby the sulfur atom. It is not in a reasonable position to be occupied by an atom or by caused by a disorder.
;
# Added during the CSD deposition process: Wednesday 10 March 2021 01:57 PM
# end Validation Reply Form


_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   13.7779(4)
_cell_length_b                   14.4703(4)
_cell_length_c                   14.6125(4)
_cell_angle_alpha                81.1803(12)
_cell_angle_beta                 76.6391(10)
_cell_angle_gamma                63.6398(10)
_cell_volume                     2535.42(13)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0181 0.0091 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 0.0492 0.0322 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 0.3331 0.5567 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'


_cell_formula_units_Z            2

# Given Formula = C48 H64 O12 S5 
# Dc =      1.30 Fooo =   1056.00 Mu =     25.92 M =    993.36
# Found Formula = C48 H64.00 O12 S5 
# Dc =      1.30 FOOO =   1056.00 Mu =     25.92 M =    993.36

_chemical_formula_sum            'C48 H64 O12 S5'
_chemical_formula_moiety         'C48 H64 O12 S5'
_chemical_compound_source        .
_chemical_formula_weight         993.36


_cell_measurement_reflns_used    196
_cell_measurement_theta_min      3
_cell_measurement_theta_max      69
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_min          0.148
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_max          0.624

_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1055.999
_exptl_absorpt_coefficient_mu    2.592

# Sheldrick geometric approximatio 0.55 0.68 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.68
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      180
_diffrn_reflns_number            73498
_reflns_number_total             9618
_diffrn_reflns_av_R_equivalents  0.042
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 9618 
# Theoretical number of reflections is about 19261 


_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_max         70.067
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        70.067
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_reflns_limit_h_min              -16
_reflns_limit_h_max              16
_reflns_limit_k_min              -17
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              17

_oxford_diffrn_Wilson_B_factor   2.46
_oxford_diffrn_Wilson_scale      80.81

_atom_sites_solution_primary     other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.74
_refine_diff_density_max         1.85


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_restraints     36
_refine_ls_number_parameters     653
_refine_ls_number_reflns         9618
_oxford_refine_ls_R_factor_ref   0.0604
_refine_ls_wR_factor_ref         0.1406
_refine_ls_goodness_of_fit_ref   0.9935
_refine_ls_shift/su_max          0.0006164
_refine_ls_shift/su_mean         0.0000284


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        9618
_refine_ls_R_factor_all          0.0604
_refine_ls_wR_factor_all         0.1406

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                8184
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_gt          0.1332


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 3.61P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
S1 S 0.73091(5) 0.31470(5) 0.42876(4) 0.0241 1.0000 Uani . . . . . .
O2 O 0.74510(15) 0.39161(15) 0.46886(12) 0.0311 1.0000 Uani . . . . . .
O3 O 0.74624(15) 0.21918(15) 0.48275(13) 0.0328 1.0000 Uani . . . . . .
C4 C 0.59775(19) 0.36955(19) 0.40102(16) 0.0241 1.0000 Uani . . . . . .
C5 C 0.5650(2) 0.45670(19) 0.34012(16) 0.0247 1.0000 Uani . . . . . .
O6 O 0.63478(14) 0.50137(14) 0.30086(12) 0.0285 1.0000 Uani . . . . . .
C7 C 0.6611(2) 0.5093(2) 0.19811(19) 0.0347 1.0000 Uani . . . . . .
C8 C 0.662(2) 0.6165(16) 0.1719(13) 0.0541 0.53(5) Uani . . P 2 1 .
C9 C 0.706(3) 0.585(2) 0.1696(13) 0.0553 0.47(5) Uani . . P 2 2 .
H81 H 0.6901 0.6198 0.1058 0.0840 0.53(5) Uiso R . P 2 1 .
H93 H 0.7305 0.5868 0.1028 0.0840 0.47(5) Uiso R . P 2 2 .
H83 H 0.7106 0.6227 0.2065 0.0843 0.53(5) Uiso R . P 2 1 .
H92 H 0.6494 0.6506 0.1888 0.0844 0.47(5) Uiso R . P 2 2 .
H82 H 0.5879 0.6701 0.1863 0.0841 0.53(5) Uiso R . P 2 1 .
H91 H 0.7681 0.5653 0.1999 0.0838 0.47(5) Uiso R . P 2 2 .
H71 H 0.7339 0.4545 0.1761 0.0420 0.53(5) Uiso R . P 2 1 .
H74 H 0.7153 0.4421 0.1743 0.0420 0.47(5) Uiso R . P 2 2 .
H73 H 0.6062 0.5039 0.1702 0.0417 0.53(5) Uiso R . P 2 1 .
H72 H 0.5951 0.5311 0.1718 0.0418 0.47(5) Uiso R . P 2 2 .
C10 C 0.4565(2) 0.4985(2) 0.32594(17) 0.0270 1.0000 Uani . . . . . .
O11 O 0.42735(14) 0.58334(15) 0.26295(13) 0.0341 1.0000 Uani . . . . . .
C12 C 0.3256(2) 0.6646(2) 0.28884(18) 0.0312 1.0000 Uani . . . . . .
C13 C 0.2337(2) 0.6449(2) 0.32087(18) 0.0312 1.0000 Uani . . . . . .
S14 S 0.25072(5) 0.51501(5) 0.33669(5) 0.0324 1.0000 Uani . . . . . .
C15 C 0.3836(2) 0.4553(2) 0.36904(17) 0.0276 1.0000 Uani . . . . . .
C16 C 0.4168(2) 0.3669(2) 0.43175(18) 0.0289 1.0000 Uani . . . . . .
C17 C 0.5254(2) 0.3265(2) 0.44533(17) 0.0276 1.0000 Uani . . . . . .
H171 H 0.5511 0.2689 0.4865 0.0328 1.0000 Uiso R . . . . .
C18 C 0.3429(2) 0.3129(2) 0.4827(2) 0.0377 1.0000 Uani . . . . . .
C19 C 0.2422(2) 0.3859(3) 0.5485(2) 0.0457 1.0000 Uani . . . . . .
H193 H 0.2062 0.3485 0.5880 0.0671 1.0000 Uiso R . . . . .
H192 H 0.2656 0.4142 0.5885 0.0691 1.0000 Uiso R . . . . .
H191 H 0.1920 0.4406 0.5140 0.0690 1.0000 Uiso R . . . . .
C20 C 0.3072(3) 0.2743(3) 0.4100(3) 0.0558 1.0000 Uani . . . . . .
H201 H 0.2666 0.2361 0.4420 0.0837 1.0000 Uiso R . . . . .
H202 H 0.3702 0.2307 0.3684 0.0837 1.0000 Uiso R . . . . .
H203 H 0.2603 0.3320 0.3746 0.0834 1.0000 Uiso R . . . . .
C21 C 0.4035(3) 0.2192(3) 0.5456(3) 0.0604 1.0000 Uani . . . . . .
H211 H 0.3541 0.1904 0.5788 0.0895 1.0000 Uiso R . . . . .
H212 H 0.4317 0.2419 0.5890 0.0896 1.0000 Uiso R . . . . .
H213 H 0.4633 0.1674 0.5072 0.0892 1.0000 Uiso R . . . . .
C22 C 0.1327(2) 0.7318(2) 0.33842(19) 0.0342 1.0000 Uani . . . . . .
S23 S 0.00742(5) 0.71842(6) 0.37314(5) 0.0408 1.0000 Uani . . . . . .
O24 O -0.08231(17) 0.8182(2) 0.3657(2) 0.0594 1.0000 Uani . . . . . .
O25 O 0.01581(19) 0.6368(2) 0.32343(18) 0.0560 1.0000 Uani . . . . . .
C26 C 0.0037(3) 0.6782(3) 0.4926(2) 0.0525 1.0000 Uani . . . . . .
H261 H -0.0576 0.6616 0.5136 0.0790 1.0000 Uiso R . . . . .
H262 H -0.0068 0.7378 0.5239 0.0788 1.0000 Uiso R . . . . .
H263 H 0.0708 0.6187 0.5005 0.0786 1.0000 Uiso R . . . . .
C27 C 0.1270(2) 0.8304(2) 0.3282(2) 0.0371 1.0000 Uani . . . . . .
C28 C 0.2213(2) 0.8482(2) 0.30089(19) 0.0352 1.0000 Uani . . . . . .
C29 C 0.3211(2) 0.7621(2) 0.27925(19) 0.0345 1.0000 Uani . . . . . .
H291 H 0.3873 0.7695 0.2572 0.0404 1.0000 Uiso R . . . . .
C30 C 0.2198(2) 0.9559(2) 0.2933(2) 0.0423 1.0000 Uani . . . . . .
C31 C 0.1061(3) 1.0363(3) 0.3358(3) 0.0538 1.0000 Uani . . . . . .
H311 H 0.1082 1.1017 0.3290 0.0809 1.0000 Uiso R . . . . .
H313 H 0.0838 1.0239 0.4032 0.0797 1.0000 Uiso R . . . . .
H312 H 0.0529 1.0396 0.3022 0.0803 1.0000 Uiso R . . . . .
C32 C 0.2509(3) 0.9854(3) 0.1901(3) 0.0560 1.0000 Uani . . . . . .
H322 H 0.2511 1.0521 0.1856 0.0839 1.0000 Uiso R . . . . .
H321 H 0.3229 0.9357 0.1643 0.0838 1.0000 Uiso R . . . . .
H323 H 0.1965 0.9885 0.1571 0.0837 1.0000 Uiso R . . . . .
C33 C 0.3030(3) 0.9542(3) 0.3491(3) 0.0536 1.0000 Uani . . . . . .
H332 H 0.3002 1.0216 0.3491 0.0782 1.0000 Uiso R . . . . .
H333 H 0.2862 0.9319 0.4136 0.0795 1.0000 Uiso R . . . . .
H331 H 0.3762 0.9077 0.3217 0.0797 1.0000 Uiso R . . . . .
H271 H 0.0577 0.8856 0.3398 0.0442 1.0000 Uiso R . . . . .
C34 C 0.82419(19) 0.28725(18) 0.31951(17) 0.0231 1.0000 Uani . . . . . .
C35 C 0.83196(19) 0.21365(18) 0.26293(17) 0.0241 1.0000 Uani . . . . . .
O36 O 0.76061(14) 0.16822(13) 0.28675(12) 0.0274 1.0000 Uani . . . . . .
C37 C 0.8002(2) 0.0665(2) 0.3364(2) 0.0367 1.0000 Uani . . . . . .
C38 C 0.7012(3) 0.0436(3) 0.3722(3) 0.0541 1.0000 Uani . . . . . .
H381 H 0.7237 -0.0263 0.4015 0.0819 1.0000 Uiso R . . . . .
H382 H 0.6478 0.0923 0.4191 0.0819 1.0000 Uiso R . . . . .
H383 H 0.6663 0.0494 0.3188 0.0822 1.0000 Uiso R . . . . .
H372 H 0.8324 0.0681 0.3879 0.0433 1.0000 Uiso R . . . . .
H371 H 0.8551 0.0159 0.2941 0.0439 1.0000 Uiso R . . . . .
C39 C 0.9079(2) 0.1975(2) 0.17878(18) 0.0279 1.0000 Uani . . . . . .
S40 S 0.93790(5) 0.09951(6) 0.10225(5) 0.0357 1.0000 Uani . . . . . .
O41 O 0.99173(19) 0.1266(2) 0.01314(16) 0.0544 1.0000 Uani . . . . . .
O42 O 0.99532(16) 0.00186(16) 0.14974(18) 0.0490 1.0000 Uani . . . . . .
C43 C 0.8103(2) 0.1044(2) 0.09003(18) 0.0291 1.0000 Uani . . . . . .
C44 C 0.7960(2) 0.0142(2) 0.11329(19) 0.0305 1.0000 Uani . . . . . .
C45 C 0.6984(2) 0.0111(2) 0.10660(19) 0.0316 1.0000 Uani . . . . . .
C46 C 0.6827(3) -0.0895(2) 0.1280(2) 0.0399 1.0000 Uani . U . . . .
C47 C 0.6715(5) -0.1183(3) 0.0363(3) 0.0690 0.905(5) Uani . U P 4 1 .
H471 H 0.7374 -0.1266 -0.0100 0.1312 0.905(5) Uiso R . P 4 1 .
H473 H 0.6059 -0.0636 0.0149 0.1311 0.905(5) Uiso R . P 4 1 .
H472 H 0.6643 -0.1826 0.0471 0.1309 0.905(5) Uiso R . P 4 1 .
C48 C 0.7811(4) -0.1775(3) 0.1649(4) 0.0663 0.905(5) Uani . U P 4 1 .
H482 H 0.7663 -0.2372 0.1808 0.1206 0.905(5) Uiso R . P 4 1 .
H481 H 0.8462 -0.1938 0.1152 0.1210 0.905(5) Uiso R . P 4 1 .
H483 H 0.7912 -0.1571 0.2212 0.1211 0.905(5) Uiso R . P 4 1 .
C49 C 0.5789(4) -0.0729(4) 0.2008(4) 0.0671 0.905(5) Uani . U P 4 1 .
H492 H 0.5911 -0.0594 0.2596 0.1209 0.905(5) Uiso R . P 4 1 .
H493 H 0.5677 -0.1358 0.2081 0.1205 0.905(5) Uiso R . P 4 1 .
H491 H 0.5159 -0.0155 0.1787 0.1212 0.905(5) Uiso R . P 4 1 .
C50 C 0.6142(2) 0.1022(2) 0.0812(2) 0.0362 1.0000 Uani . . . . . .
C51 C 0.6276(2) 0.1932(2) 0.0585(2) 0.0353 1.0000 Uani . . . . . .
C52 C 0.7289(2) 0.1947(2) 0.05901(18) 0.0312 1.0000 Uani . . . . . .
O53 O 0.74392(19) 0.28341(16) 0.03803(13) 0.0399 1.0000 Uani . . . . . .
C54 C 0.7872(4) 0.2991(3) -0.0621(2) 0.0595 1.0000 Uani . . . . . .
C55 C 0.8181(5) 0.3872(4) -0.0687(3) 0.0815 1.0000 Uani . . . . . .
H551 H 0.8461 0.4009 -0.1330 0.1219 1.0000 Uiso R . . . . .
H552 H 0.8751 0.3679 -0.0324 0.1215 1.0000 Uiso R . . . . .
H553 H 0.7548 0.4474 -0.0454 0.1221 1.0000 Uiso R . . . . .
H541 H 0.8530 0.2381 -0.0838 0.0705 1.0000 Uiso R . . . . .
H542 H 0.7319 0.3155 -0.0990 0.0714 1.0000 Uiso R . . . . .
S56 S 0.50873(7) 0.30847(6) 0.03705(6) 0.0461 1.0000 Uani . . . . . .
O57 O 0.5366(3) 0.3559(3) -0.05031(19) 0.0744 1.0000 Uani . . . . . .
C60 C 0.4857(3) 0.3853(3) 0.1278(3) 0.0626 1.0000 Uani . . . . . .
H603 H 0.4221 0.4480 0.1224 0.0940 1.0000 Uiso R . . . . .
H602 H 0.5496 0.3971 0.1218 0.0941 1.0000 Uiso R . . . . .
H601 H 0.4737 0.3478 0.1857 0.0939 1.0000 Uiso R . . . . .
O61 O 0.4179(2) 0.2812(2) 0.0510(2) 0.0670 1.0000 Uani . . . . . .
H501 H 0.5459 0.1044 0.0782 0.0435 1.0000 Uiso R . . . . .
H441 H 0.8535 -0.0447 0.1333 0.0370 1.0000 Uiso R . . . . .
C62 C 0.9741(2) 0.2502(2) 0.15345(18) 0.0293 1.0000 Uani . . . . . .
C63 C 0.9681(2) 0.3220(2) 0.21074(18) 0.0268 1.0000 Uani . . . . . .
C64 C 0.8906(2) 0.34012(19) 0.29365(17) 0.0260 1.0000 Uani . . . . . .
H641 H 0.8806 0.3893 0.3341 0.0307 1.0000 Uiso R . . . . .
C65 C 1.0437(3) 0.3780(3) 0.1831(2) 0.0399 1.0000 Uani . . . . . .
C66 C 1.0209(6) 0.4541(5) 0.2527(5) 0.0489 0.530(6) Uani . . P 1 1 .
C67 C 0.9589(6) 0.5040(5) 0.1728(5) 0.0450 0.470(6) Uani . . P 1 2 .
H663 H 0.9465 0.5060 0.2551 0.0737 0.530(6) Uiso R . P 1 1 .
H672 H 0.9093 0.5252 0.2311 0.0668 0.470(6) Uiso R . P 1 2 .
H673 H 1.0013 0.5432 0.1563 0.0669 0.470(6) Uiso R . P 1 2 .
H671 H 0.9177 0.5159 0.1242 0.0669 0.470(6) Uiso R . P 1 2 .
C68 C 1.1046(6) 0.3678(6) 0.2551(5) 0.0499 0.470(6) Uani . . P 1 2 .
H662 H 1.0298 0.4209 0.3147 0.0738 0.530(6) Uiso R . P 1 1 .
H681 H 1.0553 0.3951 0.3132 0.0739 0.470(6) Uiso R . P 1 2 .
C69 C 1.1677(5) 0.2857(5) 0.1949(5) 0.0532 0.530(6) Uani . . P 1 1 .
H682 H 1.1522 0.2963 0.2664 0.0739 0.470(6) Uiso R . P 1 2 .
H691 H 1.1665 0.2549 0.2577 0.0799 0.530(6) Uiso R . P 1 1 .
H692 H 1.2183 0.3163 0.1820 0.0799 0.530(6) Uiso R . P 1 1 .
H693 H 1.1908 0.2340 0.1505 0.0798 0.530(6) Uiso R . P 1 1 .
H683 H 1.1490 0.4051 0.2343 0.0739 0.470(6) Uiso R . P 1 2 .
H661 H 1.0708 0.4860 0.2328 0.0737 0.530(6) Uiso R . P 1 1 .
C70 C 1.0497(9) 0.4139(7) 0.0861(5) 0.0570 0.530(6) Uani . . P 1 1 .
C71 C 1.1148(8) 0.3567(8) 0.0851(6) 0.0511 0.470(6) Uani . . P 1 2 .
H701 H 1.1003 0.4450 0.0695 0.0859 0.530(6) Uiso R . P 1 1 .
H712 H 1.1542 0.3988 0.0711 0.0748 0.470(6) Uiso R . P 1 2 .
H703 H 1.0747 0.3575 0.0465 0.0859 0.530(6) Uiso R . P 1 1 .
H711 H 1.0686 0.3731 0.0390 0.0748 0.470(6) Uiso R . P 1 2 .
H713 H 1.1663 0.2851 0.0838 0.0749 0.470(6) Uiso R . P 1 2 .
H702 H 0.9779 0.4645 0.0759 0.0858 0.530(6) Uiso R . P 1 1 .
H621 H 1.0238 0.2375 0.0965 0.0348 1.0000 Uiso R . . . . .
C310 C 0.777(3) -0.174(2) 0.066(3) 0.0454 0.095(5) Uani . U P 4 2 .
C312 C 0.571(3) -0.078(3) 0.097(3) 0.0458 0.095(5) Uani . U P 4 2 .
C311 C 0.669(3) -0.118(3) 0.228(2) 0.0464 0.095(5) Uani . U P 4 2 .
H3101 H 0.7677 -0.2365 0.0786 0.0500 0.095(5) Uiso R . P 4 2 .
H3102 H 0.8457 -0.1857 0.0795 0.0500 0.095(5) Uiso R . P 4 2 .
H3103 H 0.7752 -0.1522 0.0014 0.0500 0.095(5) Uiso R . P 4 2 .
H3121 H 0.5648 -0.1414 0.1118 0.0547 0.095(5) Uiso R . P 4 2 .
H3122 H 0.5749 -0.0605 0.0317 0.0547 0.095(5) Uiso R . P 4 2 .
H3123 H 0.5086 -0.0249 0.1311 0.0547 0.095(5) Uiso R . P 4 2 .
H3111 H 0.6590 -0.1799 0.2394 0.0526 0.095(5) Uiso R . P 4 2 .
H3112 H 0.7324 -0.1276 0.2503 0.0526 0.095(5) Uiso R . P 4 2 .
H3113 H 0.6058 -0.0639 0.2603 0.0526 0.095(5) Uiso R . P 4 2 .

_refine_ls_extinction_coef       14(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.11666(5)
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
S1 . O2 . 1.4375(18) yes
S1 . O3 . 1.4356(19) yes
S1 . C4 . 1.764(2) yes
S1 . C34 . 1.775(2) yes
C4 . C5 . 1.386(3) yes
C4 . C17 . 1.390(3) yes
C5 . O6 . 1.362(3) yes
C5 . C10 . 1.395(3) yes
O6 . C7 . 1.460(3) yes
C7 . C8 . 1.546(18) yes
C7 . H71 . 0.981 no
C7 . H73 . 0.975 no
C7 . C9 . 1.449(18) yes
C7 . H74 . 0.982 no
C7 . H72 . 0.972 no
C8 . H81 . 0.955 no
C8 . H83 . 0.965 no
C8 . H82 . 0.970 no
C9 . H93 . 0.957 no
C9 . H92 . 0.958 no
C9 . H91 . 0.960 no
C10 . O11 . 1.379(3) yes
C10 . C15 . 1.392(3) yes
O11 . C12 . 1.385(3) yes
C12 . C13 . 1.382(4) yes
C12 . C29 . 1.370(4) yes
C13 . S14 . 1.773(3) yes
C13 . C22 . 1.400(4) yes
S14 . C15 . 1.787(3) yes
C15 . C16 . 1.415(4) yes
C16 . C17 . 1.394(4) yes
C16 . C18 . 1.542(3) yes
C17 . H171 . 0.930 no
C18 . C19 . 1.536(4) yes
C18 . C20 . 1.534(5) yes
C18 . C21 . 1.532(5) yes
C19 . H193 . 0.939 no
C19 . H192 . 0.944 no
C19 . H191 . 0.956 no
C20 . H201 . 0.955 no
C20 . H202 . 0.953 no
C20 . H203 . 0.962 no
C21 . H211 . 0.953 no
C21 . H212 . 0.976 no
C21 . H213 . 0.959 no
C22 . S23 . 1.771(3) yes
C22 . C27 . 1.381(4) yes
S23 . O24 . 1.433(2) yes
S23 . O25 . 1.428(3) yes
S23 . C26 . 1.750(3) yes
C26 . H261 . 0.950 no
C26 . H262 . 0.976 no
C26 . H263 . 0.960 no
C27 . C28 . 1.394(4) yes
C27 . H271 . 0.932 no
C28 . C29 . 1.393(4) yes
C28 . C30 . 1.537(4) yes
C29 . H291 . 0.943 no
C30 . C31 . 1.532(5) yes
C30 . C32 . 1.518(5) yes
C30 . C33 . 1.541(4) yes
C31 . H311 . 0.949 no
C31 . H313 . 0.976 no
C31 . H312 . 0.953 no
C32 . H322 . 0.959 no
C32 . H321 . 0.960 no
C32 . H323 . 0.962 no
C33 . H332 . 0.959 no
C33 . H333 . 0.959 no
C33 . H331 . 0.962 no
C34 . C35 . 1.399(3) yes
C34 . C64 . 1.392(3) yes
C35 . O36 . 1.366(3) yes
C35 . C39 . 1.392(3) yes
O36 . C37 . 1.461(3) yes
C37 . C38 . 1.503(4) yes
C37 . H372 . 0.966 no
C37 . H371 . 0.960 no
C38 . H381 . 0.976 no
C38 . H382 . 0.981 no
C38 . H383 . 0.983 no
C39 . S40 . 1.784(2) yes
C39 . C62 . 1.388(3) yes
S40 . O41 . 1.433(2) yes
S40 . O42 . 1.437(2) yes
S40 . C43 . 1.777(3) yes
C43 . C44 . 1.386(4) yes
C43 . C52 . 1.386(4) yes
C44 . C45 . 1.391(4) yes
C44 . H441 . 0.933 no
C45 . C46 . 1.541(4) yes
C45 . C50 . 1.383(4) yes
C46 . C47 . 1.522(5) yes
C46 . C48 . 1.531(5) yes
C46 . C49 . 1.518(5) yes
C46 . C310 . 1.55(3) yes
C46 . C312 . 1.63(3) yes
C46 . C311 . 1.45(3) yes
C47 . H471 . 0.970 no
C47 . H473 . 0.981 no
C47 . H472 . 0.965 no
C48 . H482 . 0.957 no
C48 . H481 . 0.975 no
C48 . H483 . 0.973 no
C49 . H492 . 0.975 no
C49 . H493 . 0.975 no
C49 . H491 . 0.977 no
C50 . C51 . 1.389(4) yes
C50 . H501 . 0.939 no
C51 . C52 . 1.407(4) yes
C51 . S56 . 1.792(3) yes
C52 . O53 . 1.368(3) yes
O53 . C54 . 1.470(4) yes
C54 . C55 . 1.496(5) yes
C54 . H541 . 0.972 no
C54 . H542 . 0.958 no
C55 . H551 . 0.955 no
C55 . H552 . 0.964 no
C55 . H553 . 0.956 no
S56 . O57 . 1.409(3) yes
S56 . C60 . 1.743(4) yes
S56 . O61 . 1.435(3) yes
C60 . H603 . 0.949 no
C60 . H602 . 0.952 no
C60 . H601 . 0.955 no
C62 . C63 . 1.396(3) yes
C62 . H621 . 0.931 no
C63 . C64 . 1.389(3) yes
C63 . C65 . 1.535(3) yes
C64 . H641 . 0.938 no
C65 . C66 . 1.494(6) yes
C65 . C69 . 1.665(7) yes
C65 . C70 . 1.430(7) yes
C65 . C67 . 1.679(7) yes
C65 . C68 . 1.444(7) yes
C65 . C71 . 1.525(8) yes
C66 . H663 . 0.961 no
C66 . H662 . 0.965 no
C66 . H661 . 0.958 no
C67 . H672 . 0.955 no
C67 . H673 . 0.954 no
C67 . H671 . 0.958 no
C68 . H681 . 0.967 no
C68 . H682 . 0.961 no
C68 . H683 . 0.956 no
C69 . H691 . 0.957 no
C69 . H692 . 0.953 no
C69 . H693 . 0.962 no
C70 . H701 . 0.956 no
C70 . H703 . 0.961 no
C70 . H702 . 0.963 no
C71 . H712 . 0.954 no
C71 . H711 . 0.964 no
C71 . H713 . 0.962 no
C310 . H3101 . 0.950 no
C310 . H3102 . 0.950 no
C310 . H3103 . 0.950 no
C312 . H3121 . 0.950 no
C312 . H3122 . 0.950 no
C312 . H3123 . 0.950 no
C311 . H3111 . 0.950 no
C311 . H3112 . 0.950 no
C311 . H3113 . 0.950 no
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
O2 . S1 . O3 . 118.22(11) yes
O2 . S1 . C4 . 108.75(11) yes
O3 . S1 . C4 . 107.85(11) yes
O2 . S1 . C34 . 106.66(11) yes
O3 . S1 . C34 . 108.73(11) yes
C4 . S1 . C34 . 105.99(11) yes
S1 . C4 . C5 . 120.37(18) yes
S1 . C4 . C17 . 118.35(19) yes
C5 . C4 . C17 . 121.2(2) yes
C4 . C5 . O6 . 120.7(2) yes
C4 . C5 . C10 . 116.7(2) yes
O6 . C5 . C10 . 122.5(2) yes
C5 . O6 . C7 . 116.80(19) yes
O6 . C7 . C8 . 105.7(7) yes
O6 . C7 . H71 . 109.6 no
C8 . C7 . H71 . 110.3 no
O6 . C7 . H73 . 111.3 no
C8 . C7 . H73 . 110.5 no
H71 . C7 . H73 . 109.4 no
O6 . C7 . C9 . 108.6(8) yes
O6 . C7 . H74 . 110.1 no
C9 . C7 . H74 . 109.6 no
O6 . C7 . H72 . 110.3 no
C9 . C7 . H72 . 109.5 no
H74 . C7 . H72 . 108.8 no
C7 . C8 . H81 . 107.5 no
C7 . C8 . H83 . 108.4 no
H81 . C8 . H83 . 109.9 no
C7 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.9 no
H83 . C8 . H82 . 111.4 no
C7 . C9 . H93 . 110.1 no
C7 . C9 . H92 . 107.5 no
H93 . C9 . H92 . 110.4 no
C7 . C9 . H91 . 108.8 no
H93 . C9 . H91 . 109.2 no
H92 . C9 . H91 . 110.8 no
C5 . C10 . O11 . 115.3(2) yes
C5 . C10 . C15 . 122.6(2) yes
O11 . C10 . C15 . 122.0(2) yes
C10 . O11 . C12 . 116.53(19) yes
O11 . C12 . C13 . 119.4(3) yes
O11 . C12 . C29 . 117.6(2) yes
C13 . C12 . C29 . 123.0(3) yes
C12 . C13 . S14 . 119.0(2) yes
C12 . C13 . C22 . 116.0(3) yes
S14 . C13 . C22 . 125.1(2) yes
C13 . S14 . C15 . 99.09(12) yes
S14 . C15 . C10 . 116.2(2) yes
S14 . C15 . C16 . 123.20(19) yes
C10 . C15 . C16 . 120.6(2) yes
C15 . C16 . C17 . 115.9(2) yes
C15 . C16 . C18 . 124.7(2) yes
C17 . C16 . C18 . 119.3(2) yes
C16 . C17 . C4 . 122.9(2) yes
C16 . C17 . H171 . 119.3 no
C4 . C17 . H171 . 117.8 no
C16 . C18 . C19 . 111.0(2) yes
C16 . C18 . C20 . 109.7(3) yes
C19 . C18 . C20 . 110.9(3) yes
C16 . C18 . C21 . 111.8(2) yes
C19 . C18 . C21 . 105.8(3) yes
C20 . C18 . C21 . 107.5(3) yes
C18 . C19 . H193 . 109.9 no
C18 . C19 . H192 . 109.5 no
H193 . C19 . H192 . 106.3 no
C18 . C19 . H191 . 111.7 no
H193 . C19 . H191 . 110.1 no
H192 . C19 . H191 . 109.2 no
C18 . C20 . H201 . 109.1 no
C18 . C20 . H202 . 110.2 no
H201 . C20 . H202 . 109.2 no
C18 . C20 . H203 . 110.0 no
H201 . C20 . H203 . 108.3 no
H202 . C20 . H203 . 109.8 no
C18 . C21 . H211 . 109.4 no
C18 . C21 . H212 . 108.3 no
H211 . C21 . H212 . 111.2 no
C18 . C21 . H213 . 109.6 no
H211 . C21 . H213 . 108.2 no
H212 . C21 . H213 . 110.1 no
C13 . C22 . S23 . 120.8(2) yes
C13 . C22 . C27 . 121.5(2) yes
S23 . C22 . C27 . 117.7(2) yes
C22 . S23 . O24 . 108.70(14) yes
C22 . S23 . O25 . 108.16(14) yes
O24 . S23 . O25 . 118.70(15) yes
C22 . S23 . C26 . 103.79(14) yes
O24 . S23 . C26 . 108.17(17) yes
O25 . S23 . C26 . 108.32(18) yes
S23 . C26 . H261 . 107.7 no
S23 . C26 . H262 . 105.2 no
H261 . C26 . H262 . 110.8 no
S23 . C26 . H263 . 109.7 no
H261 . C26 . H263 . 110.3 no
H262 . C26 . H263 . 112.9 no
C22 . C27 . C28 . 121.6(3) yes
C22 . C27 . H271 . 118.1 no
C28 . C27 . H271 . 120.3 no
C27 . C28 . C29 . 116.7(3) yes
C27 . C28 . C30 . 123.6(3) yes
C29 . C28 . C30 . 119.7(3) yes
C28 . C29 . C12 . 121.1(3) yes
C28 . C29 . H291 . 120.6 no
C12 . C29 . H291 . 118.3 no
C28 . C30 . C31 . 111.1(2) yes
C28 . C30 . C32 . 108.6(3) yes
C31 . C30 . C32 . 110.3(3) yes
C28 . C30 . C33 . 109.8(2) yes
C31 . C30 . C33 . 107.2(3) yes
C32 . C30 . C33 . 109.9(3) yes
C30 . C31 . H311 . 108.6 no
C30 . C31 . H313 . 114.0 no
H311 . C31 . H313 . 105.5 no
C30 . C31 . H312 . 109.1 no
H311 . C31 . H312 . 109.0 no
H313 . C31 . H312 . 110.6 no
C30 . C32 . H322 . 108.5 no
C30 . C32 . H321 . 109.9 no
H322 . C32 . H321 . 109.5 no
C30 . C32 . H323 . 108.6 no
H322 . C32 . H323 . 109.5 no
H321 . C32 . H323 . 110.9 no
C30 . C33 . H332 . 111.6 no
C30 . C33 . H333 . 110.3 no
H332 . C33 . H333 . 106.9 no
C30 . C33 . H331 . 109.5 no
H332 . C33 . H331 . 109.2 no
H333 . C33 . H331 . 109.3 no
S1 . C34 . C35 . 121.02(18) yes
S1 . C34 . C64 . 117.38(18) yes
C35 . C34 . C64 . 121.6(2) yes
C34 . C35 . O36 . 120.3(2) yes
C34 . C35 . C39 . 116.6(2) yes
O36 . C35 . C39 . 122.8(2) yes
C35 . O36 . C37 . 116.66(19) yes
O36 . C37 . C38 . 106.3(2) yes
O36 . C37 . H372 . 109.5 no
C38 . C37 . H372 . 111.0 no
O36 . C37 . H371 . 109.8 no
C38 . C37 . H371 . 111.2 no
H372 . C37 . H371 . 109.0 no
C37 . C38 . H381 . 110.0 no
C37 . C38 . H382 . 111.0 no
H381 . C38 . H382 . 108.5 no
C37 . C38 . H383 . 108.8 no
H381 . C38 . H383 . 109.3 no
H382 . C38 . H383 . 109.3 no
C35 . C39 . S40 . 123.14(19) yes
C35 . C39 . C62 . 121.6(2) yes
S40 . C39 . C62 . 114.99(19) yes
C39 . S40 . O41 . 106.17(13) yes
C39 . S40 . O42 . 107.00(13) yes
O41 . S40 . O42 . 118.84(15) yes
C39 . S40 . C43 . 107.54(12) yes
O41 . S40 . C43 . 109.56(13) yes
O42 . S40 . C43 . 107.23(13) yes
S40 . C43 . C44 . 116.9(2) yes
S40 . C43 . C52 . 121.3(2) yes
C44 . C43 . C52 . 121.7(2) yes
C43 . C44 . C45 . 120.9(3) yes
C43 . C44 . H441 . 118.5 no
C45 . C44 . H441 . 120.6 no
C44 . C45 . C46 . 121.7(3) yes
C44 . C45 . C50 . 117.8(2) yes
C46 . C45 . C50 . 120.5(2) yes
C45 . C46 . C47 . 107.2(3) yes
C45 . C46 . C48 . 111.5(3) yes
C47 . C46 . C48 . 109.5(3) yes
C45 . C46 . C49 . 110.3(3) yes
C47 . C46 . C49 . 109.5(3) yes
C48 . C46 . C49 . 108.9(3) yes
C45 . C46 . C310 . 109.1(11) yes
C45 . C46 . C312 . 112.0(12) yes
C310 . C46 . C312 . 104.1(19) yes
C45 . C46 . C311 . 111.7(13) yes
C310 . C46 . C311 . 115(2) yes
C312 . C46 . C311 . 104.6(20) yes
C46 . C47 . H471 . 108.5 no
C46 . C47 . H473 . 109.1 no
H471 . C47 . H473 . 110.8 no
C46 . C47 . H472 . 109.1 no
H471 . C47 . H472 . 109.5 no
H473 . C47 . H472 . 109.8 no
C46 . C48 . H482 . 108.9 no
C46 . C48 . H481 . 108.8 no
H482 . C48 . H481 . 108.9 no
C46 . C48 . H483 . 109.4 no
H482 . C48 . H483 . 108.9 no
H481 . C48 . H483 . 112.0 no
C46 . C49 . H492 . 107.1 no
C46 . C49 . H493 . 108.1 no
H492 . C49 . H493 . 110.7 no
C46 . C49 . H491 . 109.4 no
H492 . C49 . H491 . 112.1 no
H493 . C49 . H491 . 109.2 no
C45 . C50 . C51 . 121.6(3) yes
C45 . C50 . H501 . 120.7 no
C51 . C50 . H501 . 117.7 no
C50 . C51 . C52 . 120.6(3) yes
C50 . C51 . S56 . 117.3(2) yes
C52 . C51 . S56 . 122.0(2) yes
C51 . C52 . C43 . 117.2(2) yes
C51 . C52 . O53 . 121.8(3) yes
C43 . C52 . O53 . 120.8(2) yes
C52 . O53 . C54 . 113.9(2) yes
O53 . C54 . C55 . 106.4(3) yes
O53 . C54 . H541 . 110.4 no
C55 . C54 . H541 . 108.6 no
O53 . C54 . H542 . 110.2 no
C55 . C54 . H542 . 110.4 no
H541 . C54 . H542 . 110.8 no
C54 . C55 . H551 . 109.6 no
C54 . C55 . H552 . 108.7 no
H551 . C55 . H552 . 108.7 no
C54 . C55 . H553 . 109.8 no
H551 . C55 . H553 . 109.6 no
H552 . C55 . H553 . 110.6 no
C51 . S56 . O57 . 108.39(17) yes
C51 . S56 . C60 . 103.37(16) yes
O57 . S56 . C60 . 109.7(2) yes
C51 . S56 . O61 . 107.45(15) yes
O57 . S56 . O61 . 118.79(18) yes
C60 . S56 . O61 . 108.06(19) yes
S56 . C60 . H603 . 108.7 no
S56 . C60 . H602 . 107.6 no
H603 . C60 . H602 . 111.6 no
S56 . C60 . H601 . 107.1 no
H603 . C60 . H601 . 110.3 no
H602 . C60 . H601 . 111.4 no
C39 . C62 . C63 . 121.9(2) yes
C39 . C62 . H621 . 119.1 no
C63 . C62 . H621 . 119.0 no
C62 . C63 . C64 . 116.6(2) yes
C62 . C63 . C65 . 121.4(2) yes
C64 . C63 . C65 . 121.9(2) yes
C34 . C64 . C63 . 121.7(2) yes
C34 . C64 . H641 . 117.6 no
C63 . C64 . H641 . 120.8 no
C63 . C65 . C66 . 112.6(3) yes
C63 . C65 . C69 . 103.8(3) yes
C66 . C65 . C69 . 104.0(4) yes
C63 . C65 . C70 . 111.2(4) yes
C66 . C65 . C70 . 116.8(5) yes
C69 . C65 . C70 . 107.2(5) yes
C63 . C65 . C67 . 105.4(3) yes
C63 . C65 . C68 . 113.3(3) yes
C67 . C65 . C68 . 106.0(5) yes
C63 . C65 . C71 . 114.3(4) yes
C67 . C65 . C71 . 103.0(5) yes
C68 . C65 . C71 . 113.4(5) yes
C65 . C66 . H663 . 108.6 no
C65 . C66 . H662 . 111.2 no
H663 . C66 . H662 . 109.3 no
C65 . C66 . H661 . 109.3 no
H663 . C66 . H661 . 109.4 no
H662 . C66 . H661 . 109.0 no
C65 . C67 . H672 . 109.7 no
C65 . C67 . H673 . 109.3 no
H672 . C67 . H673 . 109.7 no
C65 . C67 . H671 . 109.8 no
H672 . C67 . H671 . 109.5 no
H673 . C67 . H671 . 108.8 no
C65 . C68 . H681 . 111.0 no
C65 . C68 . H682 . 109.7 no
H681 . C68 . H682 . 109.4 no
C65 . C68 . H683 . 109.4 no
H681 . C68 . H683 . 108.7 no
H682 . C68 . H683 . 108.6 no
C65 . C69 . H691 . 110.5 no
C65 . C69 . H692 . 108.2 no
H691 . C69 . H692 . 109.1 no
C65 . C69 . H693 . 109.9 no
H691 . C69 . H693 . 110.1 no
H692 . C69 . H693 . 109.0 no
C65 . C70 . H701 . 109.8 no
C65 . C70 . H703 . 110.5 no
H701 . C70 . H703 . 108.6 no
C65 . C70 . H702 . 109.4 no
H701 . C70 . H702 . 109.1 no
H703 . C70 . H702 . 109.4 no
C65 . C71 . H712 . 109.2 no
C65 . C71 . H711 . 109.7 no
H712 . C71 . H711 . 109.2 no
C65 . C71 . H713 . 109.2 no
H712 . C71 . H713 . 109.4 no
H711 . C71 . H713 . 110.1 no
C46 . C310 . H3101 . 109.6 no
C46 . C310 . H3102 . 109.4 no
H3101 . C310 . H3102 . 109.5 no
C46 . C310 . H3103 . 109.3 no
H3101 . C310 . H3103 . 109.5 no
H3102 . C310 . H3103 . 109.5 no
C46 . C312 . H3121 . 109.2 no
C46 . C312 . H3122 . 109.5 no
H3121 . C312 . H3122 . 109.5 no
C46 . C312 . H3123 . 109.7 no
H3121 . C312 . H3123 . 109.5 no
H3122 . C312 . H3123 . 109.5 no
C46 . C311 . H3111 . 110.0 no
C46 . C311 . H3112 . 108.9 no
H3111 . C311 . H3112 . 109.5 no
C46 . C311 . H3113 . 109.5 no
H3111 . C311 . H3113 . 109.5 no
H3112 . C311 . H3113 . 109.5 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
C9 . H91 . C67 . 143 0.96 2.33 3.149(9) yes
C7 . H72 . O11 . 122 0.97 2.24 2.873(9) yes
C37 . H371 . O42 . 140 0.96 2.47 3.272(9) yes
C54 . H541 . O41 . 124 0.97 2.46 3.118(9) yes
C54 . H542 . O57 . 130 0.96 2.44 3.143(9) yes
C60 . H602 . O53 . 126 0.95 2.56 3.215(9) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
