#------------------------------------------------------------------------------
#$Date: 2019-11-08 00:35:50 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224292 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/92/7049250.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7049250
loop_
_publ_author_name
'Lu, Haijiao'
'Jethwa, Rajesh B.'
'Jenkinson, Kellie J.'
'Wheatley, Andrew E. H.'
'Hao, Hongxun'
'Wright, Dominic S.'
'Pike, Sebastian D.'
_publ_section_title
;
 A simple one-step synthetic route to access a range of metal-doped
 polyoxovanadate clusters.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4555
_journal_page_last               4564
_journal_paper_doi               10.1039/c8dt05072d
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'Lab 301, Chem Dept, Cambridge'
_chemical_formula_moiety         'C3.15 H9.70 O5.32 S1.58 V1.50'
_chemical_formula_sum            'C3.15 H9.7 O5.32 S1.58 V1.5'
_chemical_formula_weight         259.72
_chemical_name_systematic        '[H2V10O28][VO(DMSO)5]2'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2019-02-13
_audit_creation_method           CRYSTALS_ver_14.61
_audit_update_record
;
2019-02-19 deposited with the CCDC.    2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                98.3028(13)
_cell_angle_beta                 111.4840(13)
_cell_angle_gamma                91.0122(13)
_cell_formula_units_Z            8
_cell_length_a                   11.9361(4)
_cell_length_b                   11.9973(4)
_cell_length_c                   13.9248(5)
_cell_measurement_reflns_used    24377
_cell_measurement_temperature    150
_cell_measurement_theta_max      134
_cell_measurement_theta_min      7
_cell_volume                     1830.65(11)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23234
_diffrn_reflns_theta_full        67.212
_diffrn_reflns_theta_max         67.212
_diffrn_reflns_theta_min         3.457
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.382
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1047.200
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.70
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.4490
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         6477
_refine_ls_number_restraints     872
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.0438360
_refine_ls_shift/su_mean         0.0009643
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.20P)² + 0.00P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3317
_refine_ls_wR_factor_gt          0.3128
_refine_ls_wR_factor_ref         0.3317
_reflns_limit_h_max              13
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5304
_reflns_number_total             6508
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.84
_oxford_diffrn_Wilson_scale      331.46
_oxford_refine_ls_r_factor_ref   0.1117
_oxford_refine_ls_scale          0.11876(15)
_oxford_reflns_number_all        6477
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title 'SP_B1_0095 in P-1'
_cod_data_source_file            c8dt05072d2.cif
_cod_data_source_block           A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7049248--7049252.cif.
;
_cod_original_cell_volume        1830.65(7)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C3.15 H9.70 O5.32 S1.58 V1.50'
_cod_database_code               7049250
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C110 C 1.3391(10) 0.8654(18) 0.2918(18) 0.0615 0.32(2) Uani D P 3 1
C121 C 0.8073(14) 0.8997(10) -0.1114(4) 0.0812 0.54(2) Uani D P 4 1
C130 C 0.753(2) 0.9251(9) -0.1010(9) 0.0800 0.46(2) Uani D P 4 2
C18 C 1.0652(11) 1.2147(9) 0.4540(8) 0.0671 1.0000 Uani . . . .
C19 C 1.0594(10) 1.3130(8) 0.2961(9) 0.0640 1.0000 Uani . . . .
O21 O 0.4138(10) 0.7325(9) 0.1166(5) 0.1364 1.0000 Uani D . . .
C21 C 0.4611(13) 0.7968(10) -0.0381(10) 0.1273 1.0000 Uani D . . .
S10 S 1.2067(2) 0.8405(2) 0.3182(2) 0.0613 1.0000 Uani D . . .
S11 S 0.8182(3) 0.8569(3) 0.0034(2) 0.0704 0.810(8) Uani D P 6 1
S12 S 0.85658(19) 0.70404(17) 0.27471(15) 0.0478 1.0000 Uani D . . .
S13 S 0.72764(18) 1.05327(16) 0.27871(16) 0.0468 1.0000 Uani D . . .
S14 S 1.09057(17) 1.18098(16) 0.33493(16) 0.0465 1.0000 Uani . . . .
S15 S 0.4193(7) 0.6814(5) 0.0105(5) 0.1119 0.558(11) Uani D P 5 2
S16 S 0.3506(8) 0.7840(6) 0.0169(6) 0.1133 0.442(11) Uani D P 5 1
S17 S 1.0000 0.5000 0.0000 0.1496 0.6000 Uani DS . 7 .
O1 O 0.9936(6) 0.9391(5) 0.3806(4) 0.0541 1.0000 Uani . . . .
O2 O 0.8264(8) 0.3778(7) 0.3746(8) 0.0800 1.0000 Uani . . . .
O3 O 0.7191(5) 0.5723(4) 0.3991(5) 0.0445 1.0000 Uani . . . .
O4 O 0.7527(5) 0.4466(5) 0.5444(5) 0.0444 1.0000 Uani . . . .
O5 O 0.5305(4) 0.4684(3) 0.4187(4) 0.0290 1.0000 Uani . . . .
O6 O 0.6259(6) 0.7723(5) 0.4064(7) 0.0622 1.0000 Uani . . . .
O7 O 0.6471(4) 0.6431(4) 0.5589(4) 0.0375 1.0000 Uani . . . .
O8 O 0.4406(4) 0.6625(4) 0.4403(4) 0.0375 1.0000 Uani . . . .
O9 O 0.4495(8) 0.1526(5) 0.4079(7) 0.0773 1.0000 Uani . . . .
O10 O 0.6884(5) 0.5127(5) 0.7103(4) 0.0506 1.0000 Uani . . . .
O11 O 0.4093(6) 0.2952(5) 0.2693(5) 0.0601 1.0000 Uani . . . .
O12 O 0.6329(6) 0.2745(4) 0.3998(5) 0.0528 1.0000 Uani . . . .
O13 O 0.5973(7) 0.4033(5) 0.2531(5) 0.0598 1.0000 Uani . . . .
O14 O 0.4923(6) 0.5944(5) 0.2694(5) 0.0537 1.0000 Uani . . . .
O15 O 0.3735(9) 0.4197(9) 0.1148(5) 0.0927 1.0000 Uani . . . .
O16 O 0.7786(4) 0.9536(4) 0.2297(4) 0.0519 1.0000 Uani D . . .
O17 O 0.9772(5) 1.1060(5) 0.2603(4) 0.0451 1.0000 Uani . . . .
O18 O 0.9006(5) 0.9343(4) 0.0928(3) 0.0596 1.0000 Uani D . . .
O19 O 1.1223(4) 0.9201(4) 0.2544(4) 0.0517 1.0000 Uani D . . .
O20 O 0.9159(5) 0.7700(4) 0.2156(4) 0.0512 1.0000 Uani D . . .
C20 C 0.2687(9) 0.6691(11) -0.0789(8) 0.1369 1.0000 Uani D . . .
V1 V 0.95495(12) 0.93890(11) 0.25865(10) 0.0397 1.0000 Uani . . . .
V2 V 0.70169(14) 0.41218(13) 0.38699(13) 0.0518 1.0000 Uani . . . .
V3 V 0.59244(12) 0.64463(10) 0.40868(11) 0.0407 1.0000 Uani . . . .
V4 V 0.63641(10) 0.48631(10) 0.57919(9) 0.0335 1.0000 Uani . . . .
V5 V 0.48338(15) 0.28114(10) 0.40696(13) 0.0508 1.0000 Uani . . . .
V6 V 0.44381(16) 0.43352(15) 0.23758(11) 0.0581 1.0000 Uani . . . .
C140 C 0.9520(15) 0.5921(15) 0.312(2) 0.0466 0.54(4) Uani D P 1 1
C141 C 0.9740(11) 0.625(2) 0.349(2) 0.0506 0.46(4) Uani D P 1 2
C150 C 0.7237(14) 0.6325(19) 0.1753(6) 0.0645 0.54(4) Uani D P 1 1
C151 C 0.756(2) 0.5976(18) 0.1759(7) 0.0581 0.46(4) Uani D P 1 2
C160 C 0.5670(6) 1.0207(10) 0.2214(12) 0.0721 0.64(3) Uani D P 2 1
C161 C 0.5828(13) 0.9964(9) 0.269(2) 0.0478 0.36(3) Uani D P 2 2
C170 C 0.7336(16) 1.0150(10) 0.4007(8) 0.0588 0.64(3) Uani D P 2 1
C171 C 0.791(2) 1.0480(16) 0.4166(6) 0.0695 0.36(3) Uani D P 2 2
C100 C 1.261(2) 0.9228(12) 0.4459(7) 0.0732 0.32(2) Uani D P 3 1
C101 C 1.3498(6) 0.9011(8) 0.3336(10) 0.0616 0.68(2) Uani D P 3 2
C111 C 1.2001(11) 0.7264(7) 0.2181(6) 0.0747 0.68(2) Uani D P 3 2
C131 C 0.6720(5) 0.8716(12) -0.0086(10) 0.0787 0.54(2) Uani D P 4 1
C31 C 1.093(4) 0.614(3) 0.102(2) 0.1451 0.3000 Uani D . 7 .
C30 C 0.877(3) 0.592(3) -0.046(4) 0.1475 0.3000 Uani D . 7 .
O22 O 0.977(3) 0.3981(12) 0.028(2) 0.1425 0.3000 Uani D . 7 .
H191 H 1.0616 1.3098 0.2274 0.1020 1.0000 Uiso R . . .
H192 H 1.1194 1.3693 0.3445 0.1019 1.0000 Uiso R . . .
H193 H 0.9809 1.3311 0.2943 0.1020 1.0000 Uiso R . . .
H181 H 1.0880 1.1546 0.4940 0.0972 1.0000 Uiso R . . .
H182 H 1.1117 1.2836 0.4947 0.0971 1.0000 Uiso R . . .
H183 H 0.9809 1.2241 0.4371 0.0970 1.0000 Uiso R . . .
H1101 H 1.3293 0.8265 0.2245 0.0758 0.32(2) Uiso R P 3 1
H1102 H 1.3524 0.9442 0.2941 0.0758 0.32(2) Uiso R P 3 1
H1103 H 1.4063 0.8397 0.3431 0.0758 0.32(2) Uiso R P 3 1
H1001 H 1.2031 0.9219 0.4774 0.0860 0.32(2) Uiso R P 3 1
H1002 H 1.2792 0.9981 0.4393 0.0860 0.32(2) Uiso R P 3 1
H1003 H 1.3331 0.8936 0.4883 0.0860 0.32(2) Uiso R P 3 1
H1111 H 1.1271 0.6801 0.1973 0.0918 0.68(2) Uiso R P 3 2
H1112 H 1.2034 0.7569 0.1598 0.0918 0.68(2) Uiso R P 3 2
H1113 H 1.2670 0.6825 0.2435 0.0918 0.68(2) Uiso R P 3 2
H1011 H 1.3735 0.9664 0.3861 0.0764 0.68(2) Uiso R P 3 2
H1012 H 1.3444 0.9215 0.2687 0.0764 0.68(2) Uiso R P 3 2
H1013 H 1.4080 0.8471 0.3523 0.0764 0.68(2) Uiso R P 3 2
H1411 H 1.0324 0.6750 0.4049 0.0598 0.46(4) Uiso R P 1 2
H1412 H 1.0112 0.5878 0.3049 0.0598 0.46(4) Uiso R P 1 2
H1413 H 0.9415 0.5704 0.3769 0.0598 0.46(4) Uiso R P 1 2
H1511 H 0.6893 0.6323 0.1324 0.0704 0.46(4) Uiso R P 1 2
H1512 H 0.7973 0.5611 0.1350 0.0704 0.46(4) Uiso R P 1 2
H1513 H 0.7276 0.5436 0.2070 0.0704 0.46(4) Uiso R P 1 2
H1401 H 1.0260 0.6223 0.3664 0.0530 0.54(4) Uiso R P 1 1
H1402 H 0.9676 0.5564 0.2534 0.0530 0.54(4) Uiso R P 1 1
H1403 H 0.9137 0.5384 0.3364 0.0530 0.54(4) Uiso R P 1 1
H1501 H 0.6667 0.6862 0.1509 0.0746 0.54(4) Uiso R P 1 1
H1502 H 0.7437 0.5959 0.1191 0.0746 0.54(4) Uiso R P 1 1
H1503 H 0.6897 0.5780 0.2021 0.0746 0.54(4) Uiso R P 1 1
H1711 H 0.8738 1.0752 0.4463 0.0769 0.36(3) Uiso R P 2 2
H1712 H 0.7471 1.0924 0.4507 0.0769 0.36(3) Uiso R P 2 2
H1713 H 0.7838 0.9715 0.4253 0.0769 0.36(3) Uiso R P 2 2
H1611 H 0.5274 0.9908 0.1991 0.0553 0.36(3) Uiso R P 2 2
H1612 H 0.5540 1.0443 0.3143 0.0553 0.36(3) Uiso R P 2 2
H1613 H 0.5906 0.9235 0.2889 0.0553 0.36(3) Uiso R P 2 2
H1701 H 0.8139 1.0244 0.4509 0.0751 0.64(3) Uiso R P 2 1
H1702 H 0.6835 1.0607 0.4268 0.0751 0.64(3) Uiso R P 2 1
H1703 H 0.7043 0.9380 0.3875 0.0751 0.64(3) Uiso R P 2 1
H1601 H 0.5376 1.0355 0.1515 0.0829 0.64(3) Uiso R P 2 1
H1602 H 0.5289 1.0658 0.2606 0.0829 0.64(3) Uiso R P 2 1
H1603 H 0.5498 0.9431 0.2213 0.0829 0.64(3) Uiso R P 2 1
H201 H 0.2262 0.6062 -0.0644 0.1632 0.558(11) Uiso . P 5 2
H202 H 0.2318 0.7351 -0.0667 0.1632 0.558(11) Uiso . P 5 2
H203 H 0.2649 0.6525 -0.1470 0.1632 0.558(11) Uiso . P 5 2
H211 H 0.5409 0.8203 -0.0041 0.1509 0.558(11) Uiso . P 5 2
H212 H 0.4099 0.8564 -0.0326 0.1509 0.558(11) Uiso . P 5 2
H213 H 0.4431 0.7737 -0.1129 0.1509 0.558(11) Uiso . P 5 2
H214 H 0.5155 0.8574 -0.0017 0.1509 0.442(11) Uiso . P 5 1
H215 H 0.4189 0.8091 -0.1106 0.1509 0.442(11) Uiso . P 5 1
H216 H 0.4976 0.7281 -0.0408 0.1509 0.442(11) Uiso . P 5 1
H204 H 0.2009 0.6432 -0.0620 0.1632 0.442(11) Uiso . P 5 1
H205 H 0.2407 0.6878 -0.1447 0.1632 0.442(11) Uiso . P 5 1
H206 H 0.3194 0.6069 -0.0748 0.1632 0.442(11) Uiso . P 5 1
C120 C 0.6895(13) 0.822(2) 0.0226(11) 0.0957 0.46(2) Uani D P 4 2
H1201 H 0.7108 0.7900 0.0847 0.1241 0.46(2) Uiso R P 4 2
H1202 H 0.6412 0.8835 0.0266 0.1241 0.46(2) Uiso R P 4 2
H1203 H 0.6453 0.7666 -0.0359 0.1241 0.46(2) Uiso R P 4 2
H1301 H 0.8178 0.9544 -0.1164 0.1053 0.46(2) Uiso R P 4 2
H1302 H 0.7028 0.9838 -0.0938 0.1053 0.46(2) Uiso R P 4 2
H1303 H 0.7069 0.8669 -0.1563 0.1053 0.46(2) Uiso R P 4 2
H1211 H 0.8882 0.8929 -0.1067 0.1221 0.54(2) Uiso R P 4 1
H1212 H 0.7824 0.9709 -0.1300 0.1221 0.54(2) Uiso R P 4 1
H1213 H 0.7561 0.8411 -0.1631 0.1221 0.54(2) Uiso R P 4 1
H1311 H 0.6570 0.8669 0.0532 0.1052 0.54(2) Uiso R P 4 1
H1312 H 0.6511 0.9428 -0.0296 0.1052 0.54(2) Uiso R P 4 1
H1313 H 0.6248 0.8129 -0.0627 0.1052 0.54(2) Uiso R P 4 1
H141 H 0.4679 0.6435 0.2187 0.0642 1.0000 Uiso . . . .
S50 S 0.7956(8) 0.9550(4) 0.0044(6) 0.0691 0.190(8) Uani D P 6 2
H301 H 0.8110 0.5514 -0.1026 0.1570 0.3000 Uiso R . 7 .
H302 H 0.9050 0.6547 -0.0672 0.1570 0.3000 Uiso R . 7 .
H303 H 0.8515 0.6177 0.0104 0.1570 0.3000 Uiso R . 7 .
H311 H 1.1684 0.5865 0.1393 0.1538 0.3000 Uiso R . 7 .
H312 H 1.1074 0.6757 0.0704 0.1538 0.3000 Uiso R . 7 .
H313 H 1.0538 0.6387 0.1480 0.1538 0.3000 Uiso R . 7 .
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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 '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'
V 0.0687 2.1097 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780
1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sm -5.3236 12.2178 24.0042 2.4727 19.4258 0.1964 13.4396 14.3996 2.8960
128.0070 2.2096 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S10 . C110 H1101 . 110.0 no
S10 . C110 H1102 . 108.9 no
H1101 . C110 H1102 . 109.5 no
S10 . C110 H1103 . 109.6 no
H1101 . C110 H1103 . 109.5 no
H1102 . C110 H1103 . 109.5 no
S11 . C121 H1211 . 99.4 no
S11 . C121 H1212 . 124.8 no
H1211 . C121 H1212 . 109.5 no
S11 . C121 H1213 . 103.3 no
H1211 . C121 H1213 . 109.5 no
H1212 . C121 H1213 . 109.5 no
H1211 . C121 H1212 . 109.5 no
H1211 . C121 H1213 . 109.5 no
H1212 . C121 H1213 . 109.5 no
H1211 . C121 S50 . 113.6 no
H1212 . C121 S50 . 83.5 no
H1213 . C121 S50 . 127.2 no
S11 . C130 H1301 . 105.7 no
S11 . C130 H1302 . 117.9 no
H1301 . C130 H1302 . 109.5 no
S11 . C130 H1303 . 104.5 no
H1301 . C130 H1303 . 109.5 no
H1302 . C130 H1303 . 109.5 no
H1301 . C130 H1302 . 109.5 no
H1301 . C130 H1303 . 109.5 no
H1302 . C130 H1303 . 109.5 no
H1301 . C130 S50 . 100.8 no
H1302 . C130 S50 . 79.2 no
H1303 . C130 S50 . 142.6 no
S14 . C18 H181 . 109.9 no
S14 . C18 H182 . 110.4 no
H181 . C18 H182 . 109.1 no
S14 . C18 H183 . 108.4 no
H181 . C18 H183 . 109.4 no
H182 . C18 H183 . 109.6 no
S14 . C19 H191 . 108.5 no
S14 . C19 H192 . 109.3 no
H191 . C19 H192 . 109.6 no
S14 . C19 H193 . 109.8 no
H191 . C19 H193 . 109.6 no
H192 . C19 H193 . 110.0 no
S16 . C21 H214 . 110.5 no
S16 . C21 H215 . 107.2 no
H214 . C21 H215 . 109.3 no
S16 . C21 H216 . 109.1 no
H214 . C21 H216 . 113.1 no
H215 . C21 H216 . 107.4 no
S15 . C21 H211 . 111.9 no
S15 . C21 H212 . 108.2 no
H211 . C21 H212 . 111.8 no
S15 . C21 H213 . 108.2 no
H211 . C21 H213 . 110.3 no
H212 . C21 H213 . 106.3 no
C110 . S10 O19 . 101.34(7) yes
C110 . S10 C100 . 95.84(7) yes
O19 . S10 C100 . 101.34(7) yes
O19 . S10 C101 . 101.37(7) yes
O19 . S10 C111 . 101.34(7) yes
C101 . S10 C111 . 95.85(7) yes
C121 . S11 O18 . 111.00(5) yes
C121 . S11 C131 . 97.39(5) yes
O18 . S11 C131 . 111.02(5) yes
C130 . S11 O18 . 111.00(7) yes
C130 . S11 C120 . 97.40(7) yes
O18 . S11 C120 . 111.02(7) yes
O20 . S12 C140 . 104.56(7) yes
O20 . S12 C150 . 104.55(7) yes
C140 . S12 C150 . 103.10(7) yes
O20 . S12 C141 . 104.56(7) yes
O20 . S12 C151 . 104.54(7) yes
C141 . S12 C151 . 103.06(7) yes
O16 . S13 C160 . 104.04(7) yes
O16 . S13 C170 . 104.09(7) yes
C160 . S13 C170 . 91.27(7) yes
O16 . S13 C161 . 104.00(7) yes
O16 . S13 C171 . 104.05(7) yes
C161 . S13 C171 . 91.24(7) yes
C18 . S14 C19 . 95.8(5) yes
C18 . S14 O17 . 104.5(4) yes
C19 . S14 O17 . 102.2(4) yes
C21 . S15 O21 . 105.09(7) yes
C21 . S15 C20 . 93.62(7) yes
O21 . S15 C20 . 105.10(7) yes
C21 . S16 O21 . 105.08(7) yes
C21 . S16 C20 . 93.64(7) yes
O21 . S16 C20 . 105.10(7) yes
C31 2_765 S17 C30 2_765 91.59(2) yes
C31 2_765 S17 O22 2_765 119.42(2) yes
C30 2_765 S17 O22 2_765 119.42(2) yes
C31 2_765 S17 C31 . 179.994 yes
C30 2_765 S17 C31 . 88.41(2) yes
O22 2_765 S17 C31 . 60.58(2) yes
C31 2_765 S17 C30 . 88.41(2) yes
C30 2_765 S17 C30 . 179.994 yes
O22 2_765 S17 C30 . 60.58(2) yes
C31 . S17 C30 . 91.59(2) yes
C31 2_765 S17 O22 . 60.58(2) yes
C30 2_765 S17 O22 . 60.58(2) yes
O22 2_765 S17 O22 . 179.992 yes
C31 . S17 O22 . 119.42(2) yes
C30 . S17 O22 . 119.42(2) yes
V2 . O3 V3 . 115.1(3) yes
V2 . O4 V4 . 111.4(3) yes
V4 2_666 O5 V2 . 170.8(2) yes
V4 2_666 O5 V3 . 94.45(16) yes
V2 . O5 V3 . 85.41(16) yes
V4 2_666 O5 V4 . 101.8(2) yes
V2 . O5 V4 . 87.41(16) yes
V3 . O5 V4 . 92.28(16) yes
V4 2_666 O5 V5 . 93.26(17) yes
V2 . O5 V5 . 85.87(15) yes
V3 . O5 V5 . 169.6(2) yes
V4 . O5 V5 . 92.89(17) yes
V4 2_666 O5 V6 . 88.51(16) yes
V2 . O5 V6 . 82.25(16) yes
V3 . O5 V6 . 88.50(16) yes
V4 . O5 V6 . 169.5(2) yes
V5 . O5 V6 . 84.80(15) yes
V5 2_666 O7 V3 . 101.2(2) yes
V5 2_666 O7 V4 . 107.3(2) yes
V3 . O7 V4 . 107.8(2) yes
V5 2_666 O8 V4 2_666 108.2(2) yes
V5 2_666 O8 V3 . 98.7(2) yes
V4 2_666 O8 V3 . 107.9(2) yes
V6 2_666 O10 V4 . 111.2(3) yes
V5 . O11 V6 . 114.4(3) yes
V2 . O12 V5 . 115.1(3) yes
V2 . O13 V6 . 115.1(3) yes
V3 . O14 V6 . 114.1(3) yes
V3 . O14 H141 . 122.7 no
V6 . O14 H141 . 123.2 no
S13 . O16 V1 . 124.6(3) yes
S14 . O17 V1 . 123.6(3) yes
S11 . O18 V1 . 132.3(3) yes
V1 . O18 S50 . 139.0(6) yes
S10 . O19 V1 . 121.1(3) yes
S12 . O20 V1 . 119.9(3) yes
S16 . C20 H204 . 108.9 no
S16 . C20 H205 . 112.0 no
H204 . C20 H205 . 109.9 no
S16 . C20 H206 . 108.8 no
H204 . C20 H206 . 105.9 no
H205 . C20 H206 . 111.0 no
S15 . C20 H201 . 107.3 no
S15 . C20 H202 . 109.3 no
H201 . C20 H202 . 107.6 no
S15 . C20 H203 . 111.0 no
H201 . C20 H203 . 108.5 no
H202 . C20 H203 . 112.9 no
O18 . V1 O19 . 84.1(2) yes
O18 . V1 O20 . 82.6(2) yes
O19 . V1 O20 . 89.7(2) yes
O18 . V1 O17 . 82.2(2) yes
O19 . V1 O17 . 89.8(2) yes
O20 . V1 O17 . 164.8(2) yes
O18 . V1 O16 . 83.8(2) yes
O19 . V1 O16 . 167.8(2) yes
O20 . V1 O16 . 87.8(2) yes
O17 . V1 O16 . 89.5(2) yes
O18 . V1 O1 . 178.6(3) yes
O19 . V1 O1 . 96.3(3) yes
O20 . V1 O1 . 96.0(3) yes
O17 . V1 O1 . 99.2(3) yes
O16 . V1 O1 . 95.8(3) yes
O5 . V2 O4 . 73.91(19) yes
O5 . V2 O3 . 77.44(19) yes
O4 . V2 O3 . 83.4(2) yes
O5 . V2 O12 . 77.6(2) yes
O4 . V2 O12 . 84.5(3) yes
O3 . V2 O12 . 154.5(2) yes
O5 . V2 O13 . 81.1(2) yes
O4 . V2 O13 . 154.9(3) yes
O3 . V2 O13 . 90.0(3) yes
O12 . V2 O13 . 91.6(3) yes
O5 . V2 O2 . 175.4(4) yes
O4 . V2 O2 . 101.7(4) yes
O3 . V2 O2 . 100.9(3) yes
O12 . V2 O2 . 103.5(3) yes
O13 . V2 O2 . 103.3(4) yes
O5 . V2 V3 . 46.41(10) yes
O4 . V2 V3 . 80.20(15) yes
O3 . V2 V3 . 31.34(16) yes
O12 . V2 V3 . 124.03(17) yes
O13 . V2 V3 . 81.6(2) yes
O5 . V2 V4 . 43.18(11) yes
O4 . V2 V4 . 30.73(14) yes
O3 . V2 V4 . 79.13(18) yes
O12 . V2 V4 . 78.99(18) yes
O13 . V2 V4 . 124.2(2) yes
O5 . V2 V5 . 46.27(10) yes
O4 . V2 V5 . 81.68(16) yes
O3 . V2 V5 . 123.71(17) yes
O12 . V2 V5 . 31.79(17) yes
O13 . V2 V5 . 82.1(2) yes
O5 . V2 V6 . 48.65(12) yes
O4 . V2 V6 . 122.56(15) yes
O3 . V2 V6 . 84.83(18) yes
O12 . V2 V6 . 82.9(2) yes
O13 . V2 V6 . 32.5(2) yes
O2 . V2 V3 . 132.2(3) yes
O2 . V2 V4 . 132.4(4) yes
V3 . V2 V4 . 61.24(4) yes
O2 . V2 V5 . 135.2(3) yes
V3 . V2 V5 . 92.53(5) yes
V4 . V2 V5 . 61.48(4) yes
O2 . V2 V6 . 135.7(4) yes
V3 . V2 V6 . 62.36(5) yes
V4 . V2 V6 . 91.82(5) yes
V5 . V2 V6 . 59.93(5) yes
O5 . V3 O8 . 74.52(18) yes
O5 . V3 V5 2_666 84.79(13) yes
O8 . V3 V5 2_666 40.20(16) yes
O5 . V3 O7 . 76.37(19) yes
O8 . V3 O7 . 76.1(2) yes
V5 2_666 V3 O7 . 39.78(15) yes
O5 . V3 V2 . 48.18(12) yes
O8 . V3 V2 . 122.69(14) yes
V5 2_666 V3 V2 . 120.04(5) yes
O7 . V3 V2 . 87.95(15) yes
O5 . V3 O14 . 79.2(2) yes
O8 . V3 O14 . 87.4(3) yes
V5 2_666 V3 O14 . 127.6(2) yes
O7 . V3 O14 . 153.4(2) yes
V2 . V3 O14 . 83.6(2) yes
O5 . V3 V4 2_666 40.54(11) yes
O8 . V3 V4 2_666 35.06(13) yes
V5 2_666 V3 V4 2_666 61.07(4) yes
O7 . V3 V4 2_666 79.44(15) yes
V2 . V3 V4 2_666 88.36(5) yes
O5 . V3 O3 . 81.4(2) yes
O8 . V3 O3 . 155.0(2) yes
V5 2_666 V3 O3 . 131.9(2) yes
O7 . V3 O3 . 92.1(3) yes
V2 . V3 O3 . 33.55(17) yes
O5 . V3 O6 . 174.2(3) yes
O8 . V3 O6 . 99.8(3) yes
V5 2_666 V3 O6 . 90.1(3) yes
O7 . V3 O6 . 101.4(3) yes
V2 . V3 O6 . 137.5(2) yes
O5 . V3 V4 . 41.78(12) yes
O8 . V3 V4 . 79.50(14) yes
V5 2_666 V3 V4 . 61.50(4) yes
O7 . V3 V4 . 36.09(14) yes
V2 . V3 V4 . 58.58(4) yes
O5 . V3 V6 . 46.39(12) yes
O8 . V3 V6 . 85.67(16) yes
V5 2_666 V3 V6 . 118.54(5) yes
O7 . V3 V6 . 122.73(15) yes
V2 . V3 V6 . 57.87(5) yes
O14 . V3 V4 2_666 75.2(2) yes
O14 . V3 O3 . 94.6(3) yes
V4 2_666 V3 O3 . 121.84(17) yes
O14 . V3 O6 . 101.8(4) yes
V4 2_666 V3 O6 . 134.0(2) yes
O3 . V3 O6 . 104.2(3) yes
O14 . V3 V4 . 121.0(2) yes
V4 2_666 V3 V4 . 61.56(4) yes
O3 . V3 V4 . 78.20(18) yes
O6 . V3 V4 . 137.0(3) yes
O14 . V3 V6 . 33.70(19) yes
V4 2_666 V3 V6 . 57.49(4) yes
O3 . V3 V6 . 82.4(2) yes
O6 . V3 V6 . 135.3(3) yes
V4 . V3 V6 . 87.72(5) yes
O5 . V4 O5 2_666 78.2(2) yes
O5 . V4 V2 . 49.41(13) yes
O5 2_666 V4 V2 . 127.58(13) yes
O5 . V4 V6 2_666 127.02(13) yes
O5 2_666 V4 V6 2_666 48.86(13) yes
V2 . V4 V6 2_666 176.30(6) yes
O5 . V4 O7 . 80.48(19) yes
O5 2_666 V4 O7 . 81.06(19) yes
V2 . V4 O7 . 89.48(16) yes
V6 2_666 V4 O7 . 88.81(16) yes
O5 . V4 O8 2_666 80.8(2) yes
O5 2_666 V4 O8 2_666 80.84(18) yes
V2 . V4 O8 2_666 89.43(17) yes
V6 2_666 V4 O8 2_666 90.81(17) yes
O7 . V4 O8 2_666 156.2(2) yes
O5 . V4 V3 . 45.93(11) yes
O5 2_666 V4 V3 . 85.36(12) yes
V2 . V4 V3 . 60.18(4) yes
V6 2_666 V4 V3 . 116.97(5) yes
O7 . V4 V3 . 36.14(16) yes
O5 . V4 V5 2_666 84.34(12) yes
O5 2_666 V4 V5 2_666 45.73(11) yes
V2 . V4 V5 2_666 117.71(5) yes
V6 2_666 V4 V5 2_666 59.40(5) yes
O7 . V4 V5 2_666 36.74(15) yes
O5 . V4 V3 2_666 83.95(13) yes
O5 2_666 V4 V3 2_666 45.01(11) yes
V2 . V4 V3 2_666 117.39(5) yes
V6 2_666 V4 V3 2_666 61.30(5) yes
O7 . V4 V3 2_666 125.91(15) yes
O5 . V4 O4 . 87.3(2) yes
O5 2_666 V4 O4 . 165.4(2) yes
V2 . V4 O4 . 37.9(2) yes
V6 2_666 V4 O4 . 145.7(2) yes
O7 . V4 O4 . 96.1(2) yes
O5 . V4 O10 . 165.3(2) yes
O5 2_666 V4 O10 . 87.1(3) yes
V2 . V4 O10 . 145.3(2) yes
V6 2_666 V4 O10 . 38.3(2) yes
O7 . V4 O10 . 96.4(3) yes
O5 . V4 V5 . 45.68(11) yes
O5 2_666 V4 V5 . 84.54(12) yes
V2 . V4 V5 . 60.32(5) yes
V6 2_666 V4 V5 . 118.38(6) yes
O7 . V4 V5 . 126.08(16) yes
O8 2_666 V4 V3 . 126.71(17) yes
O8 2_666 V4 V5 2_666 126.45(15) yes
V3 . V4 V5 2_666 57.56(4) yes
O8 2_666 V4 V3 2_666 37.03(14) yes
V3 . V4 V3 2_666 118.44(4) yes
V5 2_666 V4 V3 2_666 90.52(5) yes
O8 2_666 V4 O4 . 97.5(2) yes
V3 . V4 O4 . 84.07(19) yes
V5 2_666 V4 O4 . 132.84(19) yes
V3 2_666 V4 O4 . 134.54(19) yes
O8 2_666 V4 O10 . 97.9(3) yes
V3 . V4 O10 . 132.6(2) yes
V5 2_666 V4 O10 . 84.7(2) yes
V3 2_666 V4 O10 . 86.3(2) yes
O4 . V4 O10 . 107.4(3) yes
O8 2_666 V4 V5 . 36.52(17) yes
V3 . V4 V5 . 91.25(5) yes
V5 2_666 V4 V5 . 118.37(4) yes
V3 2_666 V4 V5 . 57.10(4) yes
O4 . V4 V5 . 85.7(2) yes
O10 . V4 V5 . 134.4(2) yes
O5 . V5 O8 2_666 75.45(18) yes
O5 . V5 O7 2_666 75.71(19) yes
O8 2_666 V5 O7 2_666 76.1(2) yes
O5 . V5 V3 2_666 84.96(13) yes
O8 2_666 V5 V3 2_666 41.06(14) yes
O7 2_666 V5 V3 2_666 38.99(16) yes
O5 . V5 V2 . 47.87(12) yes
O8 2_666 V5 V2 . 86.45(15) yes
O7 2_666 V5 V2 . 123.53(15) yes
V3 2_666 V5 V2 . 119.99(6) yes
O5 . V5 V4 2_666 41.02(11) yes
O8 2_666 V5 V4 2_666 79.52(13) yes
O7 2_666 V5 V4 2_666 35.97(15) yes
V3 2_666 V5 V4 2_666 60.94(4) yes
V2 . V5 V4 2_666 88.52(5) yes
O5 . V5 V4 . 41.43(12) yes
O8 2_666 V5 V4 . 35.28(14) yes
O7 2_666 V5 V4 . 79.62(14) yes
V3 2_666 V5 V4 . 61.83(4) yes
V2 . V5 V4 . 58.20(4) yes
O5 . V5 O11 . 80.8(2) yes
O8 2_666 V5 O11 . 155.1(2) yes
O7 2_666 V5 O11 . 91.0(3) yes
V3 2_666 V5 O11 . 129.9(2) yes
V2 . V5 O11 . 83.1(2) yes
O5 . V5 O12 . 80.5(2) yes
O8 2_666 V5 O12 . 89.8(3) yes
O7 2_666 V5 O12 . 154.7(2) yes
V3 2_666 V5 O12 . 130.9(2) yes
V2 . V5 O12 . 33.07(17) yes
O5 . V5 O9 . 175.3(3) yes
O8 2_666 V5 O9 . 100.4(4) yes
O7 2_666 V5 O9 . 101.3(3) yes
V3 2_666 V5 O9 . 90.5(3) yes
V2 . V5 O9 . 134.8(3) yes
O5 . V5 V6 . 48.20(12) yes
O8 2_666 V5 V6 . 123.65(14) yes
O7 2_666 V5 V6 . 87.61(17) yes
V3 2_666 V5 V6 . 119.72(5) yes
V2 . V5 V6 . 58.76(5) yes
V4 2_666 V5 V4 . 61.63(4) yes
V4 2_666 V5 O11 . 77.7(2) yes
V4 . V5 O11 . 122.1(2) yes
V4 2_666 V5 O12 . 121.44(17) yes
V4 . V5 O12 . 76.9(2) yes
O11 . V5 O12 . 93.5(3) yes
V4 2_666 V5 O9 . 136.7(3) yes
V4 . V5 O9 . 134.9(4) yes
O11 . V5 O9 . 103.0(4) yes
O12 . V5 O9 . 101.9(4) yes
V4 2_666 V5 V6 . 58.79(5) yes
V4 . V5 V6 . 89.18(5) yes
O11 . V5 V6 . 33.0(2) yes
O12 . V5 V6 . 82.8(2) yes
O9 . V5 V6 . 135.9(4) yes
O5 . V6 O10 2_666 73.20(19) yes
O5 . V6 V2 . 49.10(12) yes
O10 2_666 V6 V2 . 122.29(16) yes
O5 . V6 V4 2_666 42.63(11) yes
O10 2_666 V6 V4 2_666 30.57(15) yes
V2 . V6 V4 2_666 91.73(5) yes
O5 . V6 O14 . 76.5(2) yes
O10 2_666 V6 O14 . 81.9(3) yes
V2 . V6 O14 . 84.17(19) yes
V4 2_666 V6 O14 . 77.47(19) yes
O5 . V6 V5 . 47.00(10) yes
O10 2_666 V6 V5 . 81.47(17) yes
V2 . V6 V5 . 61.31(5) yes
V4 2_666 V6 V5 . 61.81(4) yes
O14 . V6 V5 . 123.50(18) yes
O5 . V6 O11 . 79.0(2) yes
O10 2_666 V6 O11 . 84.6(3) yes
V2 . V6 O11 . 85.0(2) yes
V4 2_666 V6 O11 . 80.0(2) yes
O14 . V6 O11 . 154.6(3) yes
O5 . V6 V3 . 45.11(11) yes
O10 2_666 V6 V3 . 80.92(17) yes
V2 . V6 V3 . 59.77(5) yes
V4 2_666 V6 V3 . 61.20(4) yes
O14 . V6 V3 . 32.21(17) yes
O5 . V6 O13 . 81.4(2) yes
O10 2_666 V6 O13 . 154.5(3) yes
V2 . V6 O13 . 32.4(2) yes
V4 2_666 V6 O13 . 124.0(2) yes
O14 . V6 O13 . 89.7(3) yes
O5 . V6 O15 . 173.4(4) yes
O10 2_666 V6 O15 . 100.8(4) yes
V2 . V6 O15 . 136.8(4) yes
V4 2_666 V6 O15 . 131.3(4) yes
O14 . V6 O15 . 100.3(4) yes
V5 . V6 O11 . 32.51(19) yes
V5 . V6 V3 . 91.82(5) yes
O11 . V6 V3 . 124.13(19) yes
V5 . V6 O13 . 83.3(2) yes
O11 . V6 O13 . 93.3(3) yes
V3 . V6 O13 . 79.3(2) yes
V5 . V6 O15 . 135.8(4) yes
O11 . V6 O15 . 103.4(4) yes
V3 . V6 O15 . 132.3(4) yes
O13 . V6 O15 . 104.4(4) yes
S12 . C140 H1401 . 109.4 no
S12 . C140 H1402 . 109.0 no
H1401 . C140 H1402 . 109.5 no
S12 . C140 H1403 . 110.0 no
H1401 . C140 H1403 . 109.5 no
H1402 . C140 H1403 . 109.5 no
S12 . C141 H1411 . 109.3 no
S12 . C141 H1412 . 109.0 no
H1411 . C141 H1412 . 109.5 no
S12 . C141 H1413 . 110.2 no
H1411 . C141 H1413 . 109.5 no
H1412 . C141 H1413 . 109.5 no
S12 . C150 H1501 . 108.9 no
S12 . C150 H1502 . 109.1 no
H1501 . C150 H1502 . 109.5 no
S12 . C150 H1503 . 110.4 no
H1501 . C150 H1503 . 109.5 no
H1502 . C150 H1503 . 109.5 no
S12 . C151 H1511 . 109.0 no
S12 . C151 H1512 . 109.2 no
H1511 . C151 H1512 . 109.5 no
S12 . C151 H1513 . 110.2 no
H1511 . C151 H1513 . 109.5 no
H1512 . C151 H1513 . 109.5 no
S13 . C160 H1601 . 109.3 no
S13 . C160 H1602 . 110.0 no
H1601 . C160 H1602 . 109.5 no
S13 . C160 H1603 . 109.1 no
H1601 . C160 H1603 . 109.5 no
H1602 . C160 H1603 . 109.5 no
S13 . C161 H1611 . 109.1 no
S13 . C161 H1612 . 110.1 no
H1611 . C161 H1612 . 109.5 no
S13 . C161 H1613 . 109.2 no
H1611 . C161 H1613 . 109.5 no
H1612 . C161 H1613 . 109.5 no
S13 . C170 H1701 . 111.1 no
S13 . C170 H1702 . 109.5 no
H1701 . C170 H1702 . 109.5 no
S13 . C170 H1703 . 107.8 no
H1701 . C170 H1703 . 109.5 no
H1702 . C170 H1703 . 109.5 no
S13 . C171 H1711 . 111.3 no
S13 . C171 H1712 . 109.4 no
H1711 . C171 H1712 . 109.5 no
S13 . C171 H1713 . 107.7 no
H1711 . C171 H1713 . 109.5 no
H1712 . C171 H1713 . 109.5 no
S10 . C100 H1001 . 111.4 no
S10 . C100 H1002 . 107.8 no
H1001 . C100 H1002 . 109.5 no
S10 . C100 H1003 . 109.2 no
H1001 . C100 H1003 . 109.5 no
H1002 . C100 H1003 . 109.5 no
S10 . C101 H1011 . 111.0 no
S10 . C101 H1012 . 108.2 no
H1011 . C101 H1012 . 109.5 no
S10 . C101 H1013 . 109.3 no
H1011 . C101 H1013 . 109.5 no
H1012 . C101 H1013 . 109.5 no
S10 . C111 H1111 . 110.3 no
S10 . C111 H1112 . 108.6 no
H1111 . C111 H1112 . 109.5 no
S10 . C111 H1113 . 109.5 no
H1111 . C111 H1113 . 109.5 no
H1112 . C111 H1113 . 109.5 no
S11 . C131 H1311 . 114.6 no
S11 . C131 H1312 . 107.5 no
H1311 . C131 H1312 . 109.5 no
S11 . C131 H1313 . 106.2 no
H1311 . C131 H1313 . 109.5 no
H1312 . C131 H1313 . 109.5 no
H1311 . C131 H1312 . 109.5 no
H1311 . C131 H1313 . 109.5 no
H1312 . C131 H1313 . 109.5 no
H1311 . C131 S50 . 117.0 no
H1312 . C131 S50 . 67.9 no
H1313 . C131 S50 . 131.4 no
S17 . C31 O22 2_765 46.39(3) yes
S17 . C31 H311 . 108.7 no
O22 2_765 C31 H311 . 128.0 no
S17 . C31 H312 . 109.9 no
O22 2_765 C31 H312 . 63.7 no
H311 . C31 H312 . 109.5 no
S17 . C31 H313 . 109.8 no
O22 2_765 C31 H313 . 121.5 no
H311 . C31 H313 . 109.5 no
H312 . C31 H313 . 109.5 no
S17 . C30 O22 2_765 46.39(3) yes
S17 . C30 H301 . 110.2 no
O22 2_765 C30 H301 . 129.3 no
S17 . C30 H302 . 109.4 no
O22 2_765 C30 H302 . 63.1 no
H301 . C30 H302 . 109.5 no
S17 . C30 H303 . 108.8 no
O22 2_765 C30 H303 . 120.4 no
H301 . C30 H303 . 109.5 no
H302 . C30 H303 . 109.5 no
C30 2_765 O22 C31 2_765 103.84(3) yes
C30 2_765 O22 S17 . 73.03(3) yes
C31 2_765 O22 S17 . 73.03(3) yes
S11 . C120 H1201 . 108.8 no
S11 . C120 H1202 . 114.5 no
H1201 . C120 H1202 . 109.5 no
S11 . C120 H1203 . 105.0 no
H1201 . C120 H1203 . 109.5 no
H1202 . C120 H1203 . 109.5 no
H1201 . C120 H1202 . 109.5 no
H1201 . C120 H1203 . 109.5 no
H1202 . C120 H1203 . 109.5 no
H1201 . C120 S50 . 123.2 no
H1202 . C120 S50 . 79.6 no
H1203 . C120 S50 . 119.9 no
C130 . H1302 S50 . 62.4 no
C131 . H1312 S50 . 78.9 no
C121 . S50 C131 . 97.40(7) yes
C121 . S50 H1312 . 99.9 no
C131 . S50 H1312 . 33.1 no
C121 . S50 O18 . 111.01(7) yes
C131 . S50 O18 . 111.02(7) yes
H1312 . S50 O18 . 136.9 no
H1302 . S50 C120 . 96.8 no
H1302 . S50 O18 . 170.0 no
C120 . S50 O18 . 92.0(5) yes
H1302 . S50 C130 . 38.4 no
C120 . S50 C130 . 92.7(3) yes
O18 . S50 C130 . 136.7(9) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C110 S10 . 1.777(7) yes
C110 H1101 . 0.950 no
C110 H1102 . 0.950 no
C110 H1103 . 0.950 no
C121 S11 . 1.709(4) yes
C121 H1211 . 0.950 no
C121 H1212 . 0.950 no
C121 H1213 . 0.950 no
C121 H1211 . 0.950 no
C121 H1212 . 0.950 no
C121 H1213 . 0.950 no
C121 S50 . 1.709(4) yes
C130 S11 . 1.711(7) yes
C130 H1301 . 0.950 no
C130 H1302 . 0.950 no
C130 H1303 . 0.950 no
C130 H1301 . 0.950 no
C130 H1302 . 0.950 no
C130 H1303 . 0.950 no
C130 S50 . 1.356(10) yes
C18 S14 . 1.784(11) yes
C18 H181 . 0.957 no
C18 H182 . 0.964 no
C18 H183 . 0.959 no
C19 S14 . 1.749(10) yes
C19 H191 . 0.962 no
C19 H192 . 0.960 no
C19 H193 . 0.957 no
O21 S16 . 1.541(5) yes
O21 S15 . 1.540(5) yes
C21 S16 . 1.766(5) yes
C21 H214 . 0.918 no
C21 H215 . 0.983 no
C21 H216 . 0.941 no
C21 S15 . 1.766(5) yes
C21 H211 . 0.912 no
C21 H212 . 0.961 no
C21 H213 . 0.978 no
S10 O19 . 1.530(4) yes
S10 C100 . 1.784(7) yes
S10 O19 . 1.530(4) yes
S10 C101 . 1.770(6) yes
S10 C111 . 1.784(6) yes
S11 O18 . 1.455(3) yes
S11 C131 . 1.705(4) yes
S11 O18 . 1.455(3) yes
S11 C120 . 1.707(7) yes
S12 O20 . 1.550(4) yes
S12 C140 . 1.787(6) yes
S12 C150 . 1.781(6) yes
S12 O20 . 1.550(4) yes
S12 C141 . 1.791(6) yes
S12 C151 . 1.787(6) yes
S13 O16 . 1.536(4) yes
S13 C160 . 1.796(6) yes
S13 C170 . 1.799(6) yes
S13 O16 . 1.536(4) yes
S13 C161 . 1.799(7) yes
S13 C171 . 1.799(7) yes
S14 O17 . 1.542(6) yes
S15 C20 . 1.761(5) yes
S16 C20 . 1.761(5) yes
S17 C31 2_765 1.830(2) yes
S17 C30 2_765 1.830(2) yes
S17 O22 2_765 1.3854(15) yes
S17 C31 . 1.830(2) yes
S17 C30 . 1.830(2) yes
S17 O22 . 1.3854(15) yes
O1 V1 . 1.588(6) yes
O2 V2 . 1.613(7) yes
O3 V2 . 1.905(5) yes
O3 V3 . 1.793(5) yes
O4 V2 . 2.024(6) yes
O4 V4 . 1.685(5) yes
O5 V4 2_666 2.084(4) yes
O5 V2 . 2.334(5) yes
O5 V3 . 2.268(4) yes
O5 V4 . 2.103(5) yes
O5 V5 . 2.274(4) yes
O5 V6 . 2.318(5) yes
O6 V3 . 1.584(6) yes
O7 V5 2_666 1.986(5) yes
O7 V3 . 1.953(6) yes
O7 V4 . 1.951(5) yes
O8 V5 2_666 1.988(6) yes
O8 V4 2_666 1.930(5) yes
O8 V3 . 2.024(5) yes
O9 V5 . 1.590(6) yes
O10 V6 2_666 2.043(7) yes
O10 V4 . 1.678(6) yes
O11 V5 . 1.828(7) yes
O11 V6 . 1.855(7) yes
O12 V2 . 1.892(6) yes
O12 V5 . 1.826(6) yes
O13 V2 . 1.811(7) yes
O13 V6 . 1.814(8) yes
O14 V3 . 1.868(7) yes
O14 V6 . 1.945(7) yes
O14 H141 . 0.952 no
O15 V6 . 1.586(7) yes
O16 V1 . 2.009(5) yes
O17 V1 . 2.014(5) yes
O18 V1 . 2.150(5) yes
O18 V1 . 2.150(5) yes
O18 S50 . 1.455(3) yes
O19 V1 . 2.035(5) yes
O20 V1 . 2.023(5) yes
C20 H204 . 0.978 no
C20 H205 . 0.917 no
C20 H206 . 0.965 no
C20 H201 . 0.986 no
C20 H202 . 0.936 no
C20 H203 . 0.925 no
V2 V3 . 3.1213(18) yes
V2 V4 . 3.0701(19) yes
V2 V5 . 3.139(2) yes
V2 V6 . 3.059(2) yes
V3 V5 2_666 3.0450(19) yes
V3 V4 2_666 3.1970(18) yes
V3 V4 . 3.1536(17) yes
V3 V6 . 3.200(2) yes
V4 V6 2_666 3.0765(19) yes
V4 V5 2_666 3.1706(17) yes
V4 V5 . 3.1741(18) yes
V5 V6 . 3.096(2) yes
C140 H1401 . 0.950 no
C140 H1402 . 0.950 no
C140 H1403 . 0.950 no
C141 H1411 . 0.950 no
C141 H1412 . 0.950 no
C141 H1413 . 0.950 no
C150 H1501 . 0.950 no
C150 H1502 . 0.950 no
C150 H1503 . 0.950 no
C151 H1511 . 0.950 no
C151 H1512 . 0.950 no
C151 H1513 . 0.950 no
C160 H1601 . 0.950 no
C160 H1602 . 0.950 no
C160 H1603 . 0.950 no
C161 H1611 . 0.950 no
C161 H1612 . 0.950 no
C161 H1613 . 0.950 no
C170 H1701 . 0.950 no
C170 H1702 . 0.950 no
C170 H1703 . 0.950 no
C171 H1711 . 0.950 no
C171 H1712 . 0.950 no
C171 H1713 . 0.950 no
C100 H1001 . 0.950 no
C100 H1002 . 0.950 no
C100 H1003 . 0.950 no
C101 H1011 . 0.950 no
C101 H1012 . 0.950 no
C101 H1013 . 0.950 no
C111 H1111 . 0.950 no
C111 H1112 . 0.950 no
C111 H1113 . 0.950 no
C131 H1311 . 0.950 no
C131 H1312 . 0.950 no
C131 H1313 . 0.950 no
C131 H1311 . 0.950 no
C131 H1312 . 0.950 no
C131 H1313 . 0.950 no
C131 S50 . 1.705(4) yes
C31 O22 2_765 1.6667(18) yes
C31 H311 . 0.950 no
C31 H312 . 0.950 no
C31 H313 . 0.950 no
C30 O22 2_765 1.6665(18) yes
C30 H301 . 0.950 no
C30 H302 . 0.950 no
C30 H303 . 0.950 no
C120 H1201 . 0.950 no
C120 H1202 . 0.950 no
C120 H1203 . 0.950 no
C120 H1201 . 0.950 no
C120 H1202 . 0.950 no
C120 H1203 . 0.950 no
C120 S50 . 2.117(14) yes
H1302 S50 . 1.503 no
H1312 S50 . 1.610 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_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
C19 H193 O2 1_565 154.3(3) 0.957 2.517 3.40(2) yes
C18 H182 O3 2_776 163.5(3) 0.964 2.492 3.43(2) yes
C110 H1101 O21 1_655 148.7(5) 0.950 2.282 3.13(2) yes
C100 H1001 O1 . 121.6(5) 0.950 2.396 3.00(2) yes
C100 H1001 C171 2_776 133.6(15) 0.950 1.442 2.21(2) yes
C100 H1003 O9 2_766 167.8(6) 0.950 2.582 3.52(2) yes
C111 H1113 O10 2_766 139.8(3) 0.950 2.531 3.31(2) yes
C101 H1011 O9 1_665 138.5(4) 0.950 2.332 3.11(2) yes
C151 H1513 O13 . 164.8(6) 0.950 2.572 3.50(2) yes
C140 H1403 O2 . 169.2(5) 0.950 2.390 3.33(2) yes
C171 H1711 O1 2_776 124.4(7) 0.950 2.383 3.02(2) yes
C171 H1712 C100 2_776 125.5(5) 0.950 1.516 2.21(2) yes
C161 H1612 O9 1_565 170.7(5) 0.950 2.387 3.33(2) yes
C161 H1613 O6 . 158.8(4) 0.950 2.554 3.46(2) yes
C170 H1701 O1 2_776 166.0(3) 0.950 2.587 3.52(2) yes
C170 H1703 O6 . 161.0(3) 0.950 2.272 3.19(2) yes
C21 H211 C131 . 148.9(7) 0.912 1.698 2.52(2) yes
C21 H211 C120 . 157.3(9) 0.912 1.673 2.54(2) yes
C21 H213 O13 2_665 141.8(6) 0.978 2.575 3.40(2) yes
C21 H214 C131 . 122.2(8) 0.918 1.911 2.52(2) yes
C20 H204 O22 2_665 172.5(9) 0.978 2.401 3.37(2) yes
C120 H1201 O20 . 129.0(4) 0.950 2.500 3.19(2) yes
C120 H1201 C150 . 152.1(4) 0.950 2.396 3.27(2) yes
C120 H1203 O15 2_665 146.5(6) 0.950 2.312 3.15(2) yes
C121 H1303 O11 2_665 139.4(14) 1.159 2.367 3.33(2) yes
C130 H1303 O11 2_665 169.5(4) 0.950 2.367 3.31(2) yes
C121 H1213 O11 2_665 164.5(4) 0.950 2.409 3.33(2) yes
C131 H1311 O16 . 127.5(3) 0.950 2.414 3.09(2) yes
O14 H141 O21 . 176.9(6) 0.952 1.836 2.79(2) yes
C30 H301 O10 1_554 150.1(10) 0.950 2.445 3.30(2) yes
