#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:16:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180131 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/29/7102972.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_7102972
loop_
_publ_author_name
'Mough, Scott T'
'Holman, K Travis'
_publ_section_title
;
 A soft coordination polymer derived from container molecule ligands.
;
_journal_issue                   12
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1407
_journal_page_last               1409
_journal_paper_doi               10.1039/b715339b
_journal_year                    2008
_chemical_formula_moiety         '(C78 H72 O18), 3(C3 H7 N O), (C4 H10 O)'
_chemical_formula_sum            'C91 H103 N3 O22'
_chemical_formula_weight         1590.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.469(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.862(4)
_cell_length_b                   17.512(3)
_cell_length_c                   24.050(4)
_cell_measurement_reflns_used    4179
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.28
_cell_volume                     8334(2)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'SMART, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics
'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1k CCD (Siemens)'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61481
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.8737
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         14666
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0908P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                7690
_reflns_number_total             14666
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715339b.txt
_cod_data_source_block           03107sq
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7102972
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.33878(12) -0.00399(15) 0.53274(15) 0.0885(10) Uani 1 1 d . . .
O2 O 0.45826(12) 0.05611(13) 0.55190(13) 0.0675(7) Uani 1 1 d . . .
O3 O 0.75077(12) 0.19456(16) 0.59083(13) 0.0746(8) Uani 1 1 d . . .
O4 O 0.76262(16) 0.2842(2) 0.65885(18) 0.1208(13) Uani 1 1 d . . .
O5 O 0.50763(10) 0.34253(11) 0.68148(9) 0.0419(5) Uani 1 1 d . . .
O6 O 0.46689(11) 0.48098(12) 0.64874(10) 0.0530(6) Uani 1 1 d . . .
O7 O 0.44986(11) 0.43752(12) 0.51660(10) 0.0491(6) Uani 1 1 d . . .
O8 O 0.33611(10) 0.50718(12) 0.47514(9) 0.0479(6) Uani 1 1 d . . .
O9 O 0.38706(12) 0.82504(13) 0.61016(12) 0.0664(7) Uani 1 1 d . . .
O10 O 0.43349(12) 0.77552(15) 0.54658(11) 0.0682(7) Uani 1 1 d . . .
O11 O 0.13872(9) 0.60285(11) 0.59101(9) 0.0411(5) Uani 1 1 d . . .
O12 O 0.06264(10) 0.48321(12) 0.57001(9) 0.0496(6) Uani 1 1 d . . .
O13 O 0.02418(11) 0.32962(12) 0.34848(11) 0.0561(6) Uani 1 1 d . . .
O14 O 0.02228(9) 0.18094(10) 0.37703(8) 0.0334(5) Uani 1 1 d . . .
O15 O 0.05415(11) -0.16364(11) 0.46341(9) 0.0449(5) Uani 1 1 d . . .
O16 O 0.11760(13) -0.15720(12) 0.55760(10) 0.0646(7) Uani 1 1 d . . .
O17 O 0.19185(10) 0.11579(11) 0.63089(9) 0.0473(6) Uani 1 1 d . . .
O18 O 0.31541(11) 0.07908(12) 0.68639(10) 0.0530(6) Uani 1 1 d . . .
C1 C 0.24397(17) 0.13842(18) 0.34723(17) 0.0566(10) Uani 1 1 d . . .
H1A H 0.2226 0.0886 0.3330 0.068 Uiso 1 1 calc R . .
H1B H 0.2631 0.1582 0.3173 0.068 Uiso 1 1 calc R . .
C2 C 0.30207(16) 0.12452(18) 0.40336(18) 0.0521(9) Uani 1 1 d . . .
C3 C 0.29275(19) 0.07024(19) 0.4428(2) 0.0626(11) Uani 1 1 d . . .
H3 H 0.2497 0.0468 0.4350 0.075 Uiso 1 1 calc R . .
C4 C 0.34438(19) 0.0497(2) 0.4928(2) 0.0663(12) Uani 1 1 d . . .
C5 C 0.40857(18) 0.08310(19) 0.50368(19) 0.0563(10) Uani 1 1 d . . .
C6 C 0.41718(18) 0.13831(19) 0.46595(18) 0.0553(10) Uani 1 1 d . . .
H6 H 0.4599 0.1626 0.4744 0.066 Uiso 1 1 calc R . .
C7 C 0.36506(18) 0.16001(18) 0.41544(18) 0.0531(10) Uani 1 1 d . . .
C8 C 0.2722(2) -0.0275(3) 0.5304(3) 0.123(2) Uani 1 1 d . . .
H8A H 0.2446 0.0176 0.5308 0.184 Uiso 1 1 calc R . .
H8B H 0.2749 -0.0596 0.5645 0.184 Uiso 1 1 calc R . .
H8C H 0.2516 -0.0567 0.4944 0.184 Uiso 1 1 calc R . .
C9 C 0.52738(17) 0.0673(2) 0.55352(19) 0.0651(11) Uani 1 1 d . . .
H9A H 0.5285 0.0738 0.5130 0.078 Uiso 1 1 calc R . .
H9B H 0.5538 0.0210 0.5700 0.078 Uiso 1 1 calc R . .
C10 C 0.56031(16) 0.13565(18) 0.58953(15) 0.0475(8) Uani 1 1 d . . .
C11 C 0.53127(17) 0.17549(18) 0.62553(15) 0.0496(9) Uani 1 1 d . . .
H11 H 0.4866 0.1629 0.6246 0.060 Uiso 1 1 calc R . .
C12 C 0.56530(18) 0.23235(18) 0.66228(14) 0.0468(8) Uani 1 1 d . . .
C13 C 0.62969(18) 0.25127(18) 0.66264(15) 0.0531(9) Uani 1 1 d . . .
H13 H 0.6538 0.2903 0.6882 0.064 Uiso 1 1 calc R . .
C14 C 0.65985(16) 0.21392(18) 0.62607(15) 0.0475(8) Uani 1 1 d . . .
C15 C 0.62466(16) 0.15588(19) 0.59004(15) 0.0480(9) Uani 1 1 d . . .
H15 H 0.6450 0.1296 0.5654 0.058 Uiso 1 1 calc R . .
C16 C 0.7297(2) 0.2360(3) 0.6279(2) 0.0688(11) Uani 1 1 d . . .
C17 C 0.81748(19) 0.2113(3) 0.5878(2) 0.1069(17) Uani 1 1 d . . .
H17A H 0.8238 0.2668 0.5876 0.160 Uiso 1 1 calc R . .
H17B H 0.8222 0.1894 0.5518 0.160 Uiso 1 1 calc R . .
H17C H 0.8516 0.1892 0.6218 0.160 Uiso 1 1 calc R . .
C18 C 0.5332(2) 0.2690(2) 0.70291(15) 0.0623(11) Uani 1 1 d . . .
H18A H 0.4958 0.2364 0.7063 0.075 Uiso 1 1 calc R . .
H18B H 0.5669 0.2740 0.7424 0.075 Uiso 1 1 calc R . .
C19 C 0.46101(14) 0.37314(16) 0.70503(12) 0.0342(7) Uani 1 1 d . . .
C20 C 0.43558(13) 0.33644(16) 0.74428(12) 0.0317(7) Uani 1 1 d . . .
H20 H 0.4528 0.2875 0.7584 0.038 Uiso 1 1 calc R . .
C21 C 0.38552(13) 0.36863(15) 0.76395(11) 0.0292(7) Uani 1 1 d . . .
C22 C 0.36156(14) 0.44198(16) 0.74497(12) 0.0331(7) Uani 1 1 d . . .
C23 C 0.38943(14) 0.48011(16) 0.70603(12) 0.0357(7) Uani 1 1 d . . .
H23 H 0.3742 0.5302 0.6933 0.043 Uiso 1 1 calc R . .
C24 C 0.43764(15) 0.44721(17) 0.68605(13) 0.0375(7) Uani 1 1 d . . .
C25 C 0.4344(2) 0.54669(19) 0.61731(16) 0.0604(10) Uani 1 1 d . . .
H25A H 0.3863 0.5359 0.5986 0.091 Uiso 1 1 calc R . .
H25B H 0.4551 0.5597 0.5872 0.091 Uiso 1 1 calc R . .
H25C H 0.4395 0.5897 0.6445 0.091 Uiso 1 1 calc R . .
C26 C 0.30626(14) 0.48190(16) 0.76218(12) 0.0345(7) Uani 1 1 d . . .
H26A H 0.3192 0.5359 0.7716 0.041 Uiso 1 1 calc R . .
H26B H 0.3017 0.4575 0.7979 0.041 Uiso 1 1 calc R . .
C27 C 0.37922(17) 0.22308(18) 0.37740(16) 0.0539(10) Uani 1 1 d . . .
H27A H 0.3513 0.2148 0.3361 0.065 Uiso 1 1 calc R . .
H27B H 0.4273 0.2210 0.3794 0.065 Uiso 1 1 calc R . .
C28 C 0.36359(16) 0.30182(17) 0.39738(15) 0.0435(8) Uani 1 1 d . . .
C29 C 0.41432(16) 0.33481(17) 0.44474(15) 0.0456(8) Uani 1 1 d . . .
H29 H 0.4567 0.3097 0.4597 0.055 Uiso 1 1 calc R . .
C30 C 0.40418(16) 0.40263(17) 0.46999(14) 0.0408(8) Uani 1 1 d . . .
C31 C 0.34225(16) 0.44021(17) 0.44712(14) 0.0398(8) Uani 1 1 d . . .
C32 C 0.29285(16) 0.40973(17) 0.39943(14) 0.0433(8) Uani 1 1 d . . .
H32 H 0.2513 0.4362 0.3834 0.052 Uiso 1 1 calc R . .
C33 C 0.30307(16) 0.33989(17) 0.37409(14) 0.0413(8) Uani 1 1 d . . .
C34 C 0.51327(16) 0.3997(2) 0.54263(15) 0.0542(9) Uani 1 1 d . . .
H34A H 0.5051 0.3480 0.5544 0.081 Uiso 1 1 calc R . .
H34B H 0.5401 0.4284 0.5771 0.081 Uiso 1 1 calc R . .
H34C H 0.5379 0.3969 0.5141 0.081 Uiso 1 1 calc R . .
C35 C 0.27486(17) 0.54855(18) 0.45412(14) 0.0485(9) Uani 1 1 d . . .
H35A H 0.2358 0.5145 0.4502 0.058 Uiso 1 1 calc R . .
H35B H 0.2702 0.5711 0.4153 0.058 Uiso 1 1 calc R . .
C36 C 0.27791(15) 0.61046(17) 0.49845(13) 0.0396(8) Uani 1 1 d . . .
C37 C 0.23071(15) 0.61162(17) 0.52815(13) 0.0396(8) Uani 1 1 d . . .
H37 H 0.1961 0.5741 0.5193 0.048 Uiso 1 1 calc R . .
C38 C 0.23292(15) 0.66630(16) 0.57050(13) 0.0360(7) Uani 1 1 d . . .
C39 C 0.28435(15) 0.72034(17) 0.58342(14) 0.0410(8) Uani 1 1 d . . .
H39 H 0.2868 0.7578 0.6126 0.049 Uiso 1 1 calc R . .
C40 C 0.33230(15) 0.72034(17) 0.55427(13) 0.0388(7) Uani 1 1 d . . .
C41 C 0.32843(15) 0.66548(17) 0.51154(13) 0.0399(8) Uani 1 1 d . . .
H41 H 0.3607 0.6656 0.4911 0.048 Uiso 1 1 calc R . .
C42 C 0.38943(17) 0.77572(19) 0.56860(15) 0.0478(8) Uani 1 1 d . . .
C43 C 0.44088(19) 0.8809(2) 0.6284(2) 0.0812(13) Uani 1 1 d . . .
H43A H 0.4844 0.8559 0.6334 0.122 Uiso 1 1 calc R . .
H43B H 0.4412 0.9039 0.6656 0.122 Uiso 1 1 calc R . .
H43C H 0.4335 0.9208 0.5984 0.122 Uiso 1 1 calc R . .
C44 C 0.17978(15) 0.66970(16) 0.60065(14) 0.0421(8) Uani 1 1 d . . .
H44A H 0.2021 0.6763 0.6433 0.051 Uiso 1 1 calc R . .
H44B H 0.1506 0.7148 0.5862 0.051 Uiso 1 1 calc R . .
C45 C 0.16142(14) 0.54189(16) 0.62855(13) 0.0342(7) Uani 1 1 d . . .
C46 C 0.22122(14) 0.54045(16) 0.67505(13) 0.0349(7) Uani 1 1 d . . .
H46 H 0.2513 0.5826 0.6806 0.042 Uiso 1 1 calc R . .
C47 C 0.23872(14) 0.47897(16) 0.71399(12) 0.0318(7) Uani 1 1 d . . .
C48 C 0.19408(14) 0.41766(16) 0.70638(12) 0.0318(7) Uani 1 1 d . . .
C49 C 0.13466(14) 0.41821(16) 0.65734(13) 0.0360(7) Uani 1 1 d . . .
H49 H 0.1046 0.3760 0.6510 0.043 Uiso 1 1 calc R . .
C50 C 0.11925(14) 0.47865(16) 0.61848(13) 0.0354(7) Uani 1 1 d . . .
C51 C 0.02729(19) 0.41463(19) 0.55103(16) 0.0707(12) Uani 1 1 d . . .
H51A H 0.0579 0.3768 0.5431 0.106 Uiso 1 1 calc R . .
H51B H -0.0104 0.4241 0.5152 0.106 Uiso 1 1 calc R . .
H51C H 0.0098 0.3952 0.5816 0.106 Uiso 1 1 calc R . .
C52 C 0.20420(14) 0.35061(16) 0.74863(12) 0.0346(7) Uani 1 1 d . . .
H52A H 0.2314 0.3685 0.7881 0.041 Uiso 1 1 calc R . .
H52B H 0.1594 0.3353 0.7509 0.041 Uiso 1 1 calc R . .
C53 C 0.24536(16) 0.31073(19) 0.32234(14) 0.0488(9) Uani 1 1 d . . .
H53A H 0.2639 0.2744 0.2998 0.059 Uiso 1 1 calc R . .
H53B H 0.2260 0.3544 0.2963 0.059 Uiso 1 1 calc R . .
C54 C 0.18858(15) 0.27117(17) 0.33870(13) 0.0391(8) Uani 1 1 d . . .
C55 C 0.13415(15) 0.31549(17) 0.34071(12) 0.0403(8) Uani 1 1 d . . .
H55 H 0.1344 0.3686 0.3327 0.048 Uiso 1 1 calc R . .
C56 C 0.07967(14) 0.28515(16) 0.35390(12) 0.0342(7) Uani 1 1 d . . .
C57 C 0.07975(14) 0.20712(16) 0.36668(11) 0.0296(7) Uani 1 1 d . . .
C58 C 0.13386(14) 0.16294(16) 0.36569(12) 0.0358(7) Uani 1 1 d . . .
H58 H 0.1342 0.1103 0.3752 0.043 Uiso 1 1 calc R . .
C59 C 0.18869(15) 0.19326(17) 0.35102(13) 0.0395(8) Uani 1 1 d . . .
C60 C 0.0110(2) 0.3464(3) 0.3989(2) 0.1001(16) Uani 1 1 d . . .
H60A H -0.0151 0.3047 0.4084 0.150 Uiso 1 1 calc R . .
H60B H -0.0151 0.3939 0.3938 0.150 Uiso 1 1 calc R . .
H60C H 0.0536 0.3527 0.4308 0.150 Uiso 1 1 calc R . .
C61 C 0.01427(14) 0.10036(15) 0.38069(12) 0.0324(7) Uani 1 1 d . . .
H61A H 0.0309 0.0750 0.3511 0.039 Uiso 1 1 calc R . .
H61B H -0.0344 0.0885 0.3711 0.039 Uiso 1 1 calc R . .
C62 C 0.05158(13) 0.06829(15) 0.44042(11) 0.0275(6) Uani 1 1 d . . .
C63 C 0.07650(13) 0.11557(16) 0.48911(12) 0.0310(7) Uani 1 1 d . . .
H63 H 0.0744 0.1694 0.4842 0.037 Uiso 1 1 calc R . .
C64 C 0.10439(14) 0.08461(17) 0.54466(12) 0.0333(7) Uani 1 1 d . . .
C65 C 0.10971(14) 0.00568(17) 0.55133(12) 0.0345(7) Uani 1 1 d . . .
H65 H 0.1298 -0.0158 0.5891 0.041 Uiso 1 1 calc R . .
C66 C 0.08563(13) -0.04189(16) 0.50260(12) 0.0307(7) Uani 1 1 d . . .
C67 C 0.05678(13) -0.01042(16) 0.44766(12) 0.0295(7) Uani 1 1 d . . .
H67 H 0.0404 -0.0429 0.4145 0.035 Uiso 1 1 calc R . .
C68 C 0.08852(15) -0.12555(17) 0.51172(14) 0.0383(7) Uani 1 1 d . . .
C69 C 0.0488(2) -0.24578(17) 0.46876(17) 0.0627(10) Uani 1 1 d . . .
H69A H 0.0941 -0.2685 0.4805 0.094 Uiso 1 1 calc R . .
H69B H 0.0218 -0.2671 0.4309 0.094 Uiso 1 1 calc R . .
H69C H 0.0270 -0.2572 0.4984 0.094 Uiso 1 1 calc R . .
C70 C 0.12615(15) 0.13737(18) 0.59643(13) 0.0434(8) Uani 1 1 d . . .
H70A H 0.1261 0.1909 0.5831 0.052 Uiso 1 1 calc R . .
H70B H 0.0947 0.1334 0.6196 0.052 Uiso 1 1 calc R . .
C71 C 0.22592(15) 0.16533(16) 0.67459(12) 0.0358(7) Uani 1 1 d . . .
C72 C 0.19877(14) 0.23051(16) 0.69097(12) 0.0332(7) Uani 1 1 d . . .
H72 H 0.1523 0.2418 0.6726 0.040 Uiso 1 1 calc R . .
C73 C 0.23824(13) 0.28002(15) 0.73394(12) 0.0303(7) Uani 1 1 d . . .
C74 C 0.30621(13) 0.26295(15) 0.76071(11) 0.0289(6) Uani 1 1 d . . .
C75 C 0.33232(14) 0.19474(16) 0.74606(12) 0.0337(7) Uani 1 1 d . . .
H75 H 0.3781 0.1818 0.7659 0.040 Uiso 1 1 calc R . .
C76 C 0.29338(15) 0.14600(16) 0.70364(13) 0.0363(7) Uani 1 1 d . . .
C77 C 0.38254(18) 0.0567(2) 0.71706(19) 0.0749(12) Uani 1 1 d . . .
H77A H 0.4142 0.0920 0.7078 0.112 Uiso 1 1 calc R . .
H77B H 0.3903 0.0048 0.7053 0.112 Uiso 1 1 calc R . .
H77C H 0.3896 0.0577 0.7593 0.112 Uiso 1 1 calc R . .
C78 C 0.35602(14) 0.31782(16) 0.80101(12) 0.0328(7) Uani 1 1 d . . .
H78A H 0.3926 0.2889 0.8297 0.039 Uiso 1 1 calc R . .
H78B H 0.3328 0.3494 0.8229 0.039 Uiso 1 1 calc R . .
O1SA O 0.89401(17) 0.03697(18) 0.66833(14) 0.0949(10) Uani 1 1 d D . .
N2SA N 0.85159(16) 0.01993(18) 0.74256(14) 0.0674(9) Uani 1 1 d D . .
C1SA C 0.8586(2) -0.0151(3) 0.7983(2) 0.0943(15) Uani 1 1 d D . .
H1S1 H 0.8981 -0.0489 0.8090 0.141 Uiso 1 1 calc R . .
H1S2 H 0.8179 -0.0448 0.7955 0.141 Uiso 1 1 calc R . .
H1S3 H 0.8647 0.0246 0.8282 0.141 Uiso 1 1 calc R . .
C2SA C 0.7924(2) 0.0680(3) 0.7163(2) 0.1062(17) Uani 1 1 d D . .
H2S1 H 0.7986 0.1174 0.7364 0.159 Uiso 1 1 calc R . .
H2S2 H 0.7520 0.0428 0.7201 0.159 Uiso 1 1 calc R . .
H2S3 H 0.7868 0.0760 0.6747 0.159 Uiso 1 1 calc R . .
C3SA C 0.8958(2) 0.0087(2) 0.71505(18) 0.0649(11) Uani 1 1 d D . .
H3SA H 0.9325 -0.0245 0.7331 0.078 Uiso 1 1 calc R . .
O1SB O 1.0204(2) 0.2895(3) 0.6706(2) 0.166(2) Uani 1 1 d . . .
N1SB N 0.9916(2) 0.2179(2) 0.73628(18) 0.0920(12) Uani 1 1 d . . .
C1SB C 0.9483(4) 0.2043(4) 0.7714(3) 0.174(3) Uani 1 1 d . . .
H1S4 H 0.9179 0.2479 0.7680 0.262 Uiso 1 1 calc R . .
H1S5 H 0.9758 0.1977 0.8124 0.262 Uiso 1 1 calc R . .
H1S6 H 0.9216 0.1580 0.7575 0.262 Uiso 1 1 calc R . .
C2SB C 1.0420(4) 0.1633(4) 0.7348(4) 0.231(5) Uani 1 1 d . . .
H2S4 H 1.0586 0.1749 0.7020 0.346 Uiso 1 1 calc R . .
H2S5 H 1.0222 0.1120 0.7298 0.346 Uiso 1 1 calc R . .
H2S6 H 1.0795 0.1657 0.7716 0.346 Uiso 1 1 calc R . .
C3SB C 0.9824(3) 0.2786(3) 0.7038(3) 0.123(2) Uani 1 1 d . . .
H3SB H 0.9485 0.3146 0.7042 0.148 Uiso 1 1 calc R . .
O1SC O 0.1509(5) 0.3031(6) 0.5107(4) 0.0683(19) Uiso 0.28 1 d PD A 2
N1SC N 0.2664(6) 0.2943(11) 0.5529(9) 0.044(2) Uiso 0.28 1 d PD A 2
C1SC C 0.3285(8) 0.2577(10) 0.5555(9) 0.091(4) Uiso 0.28 1 d PD A 2
H2S7 H 0.3663 0.2852 0.5830 0.136 Uiso 0.28 1 calc PR A 2
H2S8 H 0.3339 0.2578 0.5165 0.136 Uiso 0.28 1 calc PR A 2
H2S9 H 0.3280 0.2049 0.5689 0.136 Uiso 0.28 1 calc PR A 2
C2SC C 0.2766(8) 0.3711(7) 0.5826(6) 0.058(3) Uiso 0.28 1 d PD A 2
H1S7 H 0.3248 0.3791 0.6029 0.087 Uiso 0.28 1 calc PR A 2
H1S8 H 0.2518 0.3728 0.6110 0.087 Uiso 0.28 1 calc PR A 2
H1S9 H 0.2597 0.4112 0.5532 0.087 Uiso 0.28 1 calc PR A 2
C3SC C 0.2053(6) 0.2694(8) 0.5202(6) 0.062(4) Uiso 0.28 1 d PD A 2
H3SC H 0.2036 0.2207 0.5025 0.074 Uiso 0.28 1 calc PR A 2
O1SE O 0.1419(5) 0.2959(6) 0.5299(4) 0.0683(19) Uiso 0.28 1 d PD B 3
N1SE N 0.2552(6) 0.2957(12) 0.5531(8) 0.044(2) Uiso 0.28 1 d PD B 3
C1SE C 0.3151(9) 0.3086(13) 0.6004(9) 0.118(6) Uiso 0.28 1 d PD B 3
H1SX H 0.3530 0.2825 0.5926 0.177 Uiso 0.28 1 calc PR B 3
H1SY H 0.3095 0.2888 0.6366 0.177 Uiso 0.28 1 calc PR B 3
H1SZ H 0.3244 0.3636 0.6044 0.177 Uiso 0.28 1 calc PR B 3
C2SE C 0.2593(10) 0.2363(9) 0.5136(8) 0.094(4) Uiso 0.28 1 d PD B 3
H2SX H 0.3068 0.2235 0.5199 0.141 Uiso 0.28 1 calc PR B 3
H2SY H 0.2384 0.2536 0.4731 0.141 Uiso 0.28 1 calc PR B 3
H2SZ H 0.2354 0.1909 0.5206 0.141 Uiso 0.28 1 calc PR B 3
C3SE C 0.1972(7) 0.3244(9) 0.5565(7) 0.092(5) Uiso 0.28 1 d PD B 3
H3SE H 0.1987 0.3682 0.5802 0.110 Uiso 0.28 1 calc PR B 3
O1SD O 0.1786(9) 0.4196(9) 0.4942(8) 0.101(3) Uiso 0.22 1 d PD C 4
N1SD N 0.2531(8) 0.3271(10) 0.5441(7) 0.045(3) Uiso 0.22 1 d PD C 4
C1SD C 0.3181(11) 0.3350(17) 0.5867(11) 0.118(6) Uiso 0.22 1 d PD C 4
H1SA H 0.3386 0.2844 0.5969 0.177 Uiso 0.22 1 calc PR C 4
H1SB H 0.3136 0.3596 0.6218 0.177 Uiso 0.22 1 calc PR C 4
H1SC H 0.3469 0.3664 0.5706 0.177 Uiso 0.22 1 calc PR C 4
C2SD C 0.2438(12) 0.2707(12) 0.4977(9) 0.094(4) Uiso 0.22 1 d PD C 4
H2SA H 0.2845 0.2685 0.4858 0.141 Uiso 0.22 1 calc PR C 4
H2SB H 0.2050 0.2852 0.4640 0.141 Uiso 0.22 1 calc PR C 4
H2SC H 0.2355 0.2205 0.5121 0.141 Uiso 0.22 1 calc PR C 4
C3SD C 0.2192(11) 0.3929(12) 0.5398(9) 0.117(8) Uiso 0.22 1 d PD C 4
H3SD H 0.2268 0.4219 0.5748 0.141 Uiso 0.22 1 calc PR C 4
O1SF O 0.1791(9) 0.3914(10) 0.4887(8) 0.101(3) Uiso 0.22 1 d PD D 5
N1SF N 0.2657(9) 0.3156(12) 0.5414(7) 0.045(3) Uiso 0.22 1 d PD D 5
C1SF C 0.3051(12) 0.2479(13) 0.5445(12) 0.091(4) Uiso 0.22 1 d PD D 5
H2SD H 0.2763 0.2073 0.5214 0.136 Uiso 0.22 1 calc PR D 5
H2SE H 0.3237 0.2315 0.5854 0.136 Uiso 0.22 1 calc PR D 5
H2SF H 0.3421 0.2584 0.5287 0.136 Uiso 0.22 1 calc PR D 5
C2SF C 0.2737(10) 0.3516(10) 0.5992(7) 0.058(3) Uiso 0.22 1 d PD D 5
H1SD H 0.3055 0.3944 0.6054 0.087 Uiso 0.22 1 calc PR D 5
H1SE H 0.2911 0.3138 0.6304 0.087 Uiso 0.22 1 calc PR D 5
H1SF H 0.2298 0.3704 0.6001 0.087 Uiso 0.22 1 calc PR D 5
C3SF C 0.2089(9) 0.3298(12) 0.4961(8) 0.088(6) Uiso 0.22 1 d PD D 5
H3SF H 0.1912 0.2901 0.4686 0.106 Uiso 0.22 1 calc PR D 5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C8 117.7(3) . . ?
C5 O2 C9 117.2(3) . . ?
C16 O3 C17 116.9(4) . . ?
C19 O5 C18 115.7(2) . . ?
C24 O6 C25 117.4(2) . . ?
C30 O7 C34 117.4(2) . . ?
C31 O8 C35 118.3(2) . . ?
C42 O9 C43 117.1(3) . . ?
C45 O11 C44 117.7(2) . . ?
C50 O12 C51 116.5(2) . . ?
C60 O13 C56 116.3(3) . . ?
C57 O14 C61 117.8(2) . . ?
C68 O15 C69 116.9(3) . . ?
C71 O17 C70 116.8(2) . . ?
C76 O18 C77 116.8(2) . . ?
C2 C1 C59 116.9(3) . . ?
C2 C1 H1A 108.1 . . ?
C59 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C59 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C7 C2 C3 119.0(4) . . ?
C7 C2 C1 123.1(3) . . ?
C3 C2 C1 117.9(3) . . ?
C4 C3 C2 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
O1 C4 C3 124.7(3) . . ?
O1 C4 C5 116.2(4) . . ?
C3 C4 C5 119.1(4) . . ?
O2 C5 C6 125.3(3) . . ?
O2 C5 C4 115.7(4) . . ?
C6 C5 C4 119.0(4) . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C2 C7 C6 118.6(3) . . ?
C2 C7 C27 123.1(4) . . ?
C6 C7 C27 118.2(3) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C10 113.1(3) . . ?
O2 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
O2 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C15 C10 C11 118.6(3) . . ?
C15 C10 C9 118.1(3) . . ?
C11 C10 C9 123.1(3) . . ?
C12 C11 C10 121.8(3) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 C18 119.1(3) . . ?
C13 C12 C18 122.0(3) . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 C16 121.8(3) . . ?
C13 C14 C16 119.3(4) . . ?
C10 C15 C14 120.9(3) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
O4 C16 O3 123.9(4) . . ?
O4 C16 C14 124.6(4) . . ?
O3 C16 C14 111.4(4) . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 C12 110.2(3) . . ?
O5 C18 H18A 109.6 . . ?
C12 C18 H18A 109.6 . . ?
O5 C18 H18B 109.6 . . ?
C12 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 O5 125.0(3) . . ?
C20 C19 C24 118.8(3) . . ?
O5 C19 C24 116.2(3) . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C22 119.2(3) . . ?
C20 C21 C78 116.6(2) . . ?
C22 C21 C78 124.0(3) . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 C26 123.9(3) . . ?
C23 C22 C26 118.1(3) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
O6 C24 C23 125.2(3) . . ?
O6 C24 C19 115.4(3) . . ?
C23 C24 C19 119.3(3) . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C47 112.3(2) . . ?
C22 C26 H26A 109.1 . . ?
C47 C26 H26A 109.1 . . ?
C22 C26 H26B 109.1 . . ?
C47 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C7 C27 C28 111.4(2) . . ?
C7 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
C7 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C33 C28 C29 119.1(3) . . ?
C33 C28 C27 124.5(3) . . ?
C29 C28 C27 116.3(3) . . ?
C30 C29 C28 121.8(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
O7 C30 C29 125.6(3) . . ?
O7 C30 C31 115.5(3) . . ?
C29 C30 C31 118.9(3) . . ?
O8 C31 C32 125.0(3) . . ?
O8 C31 C30 115.2(3) . . ?
C32 C31 C30 119.8(3) . . ?
C31 C32 C33 121.1(3) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C28 C33 C32 119.1(3) . . ?
C28 C33 C53 123.8(3) . . ?
C32 C33 C53 117.1(3) . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O7 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C35 C36 106.5(2) . . ?
O8 C35 H35A 110.4 . . ?
C36 C35 H35A 110.4 . . ?
O8 C35 H35B 110.4 . . ?
C36 C35 H35B 110.4 . . ?
H35A C35 H35B 108.6 . . ?
C37 C36 C41 119.0(3) . . ?
C37 C36 C35 119.8(3) . . ?
C41 C36 C35 121.2(3) . . ?
C36 C37 C38 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C39 118.5(3) . . ?
C37 C38 C44 121.5(3) . . ?
C39 C38 C44 120.0(3) . . ?
C38 C39 C40 121.0(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 119.3(3) . . ?
C41 C40 C42 118.4(3) . . ?
C39 C40 C42 122.2(3) . . ?
C36 C41 C40 120.6(3) . . ?
C36 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
O10 C42 O9 123.3(3) . . ?
O10 C42 C40 124.5(3) . . ?
O9 C42 C40 112.2(3) . . ?
O9 C43 H43A 109.5 . . ?
O9 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O9 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O11 C44 C38 112.7(2) . . ?
O11 C44 H44A 109.1 . . ?
C38 C44 H44A 109.1 . . ?
O11 C44 H44B 109.1 . . ?
C38 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
O11 C45 C46 125.1(3) . . ?
O11 C45 C50 115.8(3) . . ?
C46 C45 C50 119.0(3) . . ?
C45 C46 C47 122.1(3) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 118.9(3) . . ?
C48 C47 C26 123.1(3) . . ?
C46 C47 C26 117.9(2) . . ?
C47 C48 C49 118.5(3) . . ?
C47 C48 C52 124.1(2) . . ?
C49 C48 C52 117.4(2) . . ?
C50 C49 C48 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
O12 C50 C49 124.9(3) . . ?
O12 C50 C45 115.4(3) . . ?
C49 C50 C45 119.7(3) . . ?
O12 C51 H51A 109.5 . . ?
O12 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O12 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C73 C52 C48 116.6(2) . . ?
C73 C52 H52A 108.1 . . ?
C48 C52 H52A 108.1 . . ?
C73 C52 H52B 108.1 . . ?
C48 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C33 C53 C54 114.8(2) . . ?
C33 C53 H53A 108.6 . . ?
C54 C53 H53A 108.6 . . ?
C33 C53 H53B 108.6 . . ?
C54 C53 H53B 108.6 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C59 119.0(3) . . ?
C55 C54 C53 117.7(3) . . ?
C59 C54 C53 123.3(3) . . ?
C56 C55 C54 122.4(3) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
O13 C56 C55 119.6(3) . . ?
O13 C56 C57 121.3(3) . . ?
C55 C56 C57 118.8(3) . . ?
C58 C57 O14 125.6(2) . . ?
C58 C57 C56 119.3(3) . . ?
O14 C57 C56 115.1(2) . . ?
C57 C58 C59 122.0(3) . . ?
C57 C58 H58 119.0 . . ?
C59 C58 H58 119.0 . . ?
C54 C59 C58 118.4(3) . . ?
C54 C59 C1 123.6(3) . . ?
C58 C59 C1 117.9(3) . . ?
O13 C60 H60A 109.5 . . ?
O13 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O13 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O14 C61 C62 113.1(2) . . ?
O14 C61 H61A 109.0 . . ?
C62 C61 H61A 109.0 . . ?
O14 C61 H61B 109.0 . . ?
C62 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C67 C62 C63 119.4(2) . . ?
C67 C62 C61 119.0(2) . . ?
C63 C62 C61 121.4(2) . . ?
C64 C63 C62 120.5(3) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.5(3) . . ?
C63 C64 C70 118.9(3) . . ?
C65 C64 C70 121.6(3) . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 119.8(3) . . ?
C67 C66 C68 121.5(3) . . ?
C65 C66 C68 118.7(3) . . ?
C66 C67 C62 120.6(3) . . ?
C66 C67 H67 119.7 . . ?
C62 C67 H67 119.7 . . ?
O16 C68 O15 122.7(3) . . ?
O16 C68 C66 125.0(3) . . ?
O15 C68 C66 112.4(3) . . ?
O15 C69 H69A 109.5 . . ?
O15 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O15 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O17 C70 C64 107.8(2) . . ?
O17 C70 H70A 110.2 . . ?
C64 C70 H70A 110.2 . . ?
O17 C70 H70B 110.2 . . ?
C64 C70 H70B 110.2 . . ?
H70A C70 H70B 108.5 . . ?
O17 C71 C72 125.3(3) . . ?
O17 C71 C76 115.1(3) . . ?
C72 C71 C76 119.6(3) . . ?
C71 C72 C73 121.5(3) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 118.9(3) . . ?
C74 C73 C52 123.3(2) . . ?
C72 C73 C52 117.8(2) . . ?
C73 C74 C75 119.1(2) . . ?
C73 C74 C78 123.4(3) . . ?
C75 C74 C78 117.2(2) . . ?
C76 C75 C74 121.9(3) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
O18 C76 C75 125.3(3) . . ?
O18 C76 C71 115.9(3) . . ?
C75 C76 C71 118.9(3) . . ?
O18 C77 H77A 109.5 . . ?
O18 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O18 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C78 C21 108.6(2) . . ?
C74 C78 H78A 110.0 . . ?
C21 C78 H78A 110.0 . . ?
C74 C78 H78B 110.0 . . ?
C21 C78 H78B 110.0 . . ?
H78A C78 H78B 108.4 . . ?
C3SA N2SA C1SA 121.8(3) . . ?
C3SA N2SA C2SA 120.1(4) . . ?
C1SA N2SA C2SA 118.1(3) . . ?
N2SA C1SA H1S1 109.5 . . ?
N2SA C1SA H1S2 109.5 . . ?
H1S1 C1SA H1S2 109.5 . . ?
N2SA C1SA H1S3 109.5 . . ?
H1S1 C1SA H1S3 109.5 . . ?
H1S2 C1SA H1S3 109.5 . . ?
N2SA C2SA H2S1 109.5 . . ?
N2SA C2SA H2S2 109.5 . . ?
H2S1 C2SA H2S2 109.5 . . ?
N2SA C2SA H2S3 109.5 . . ?
H2S1 C2SA H2S3 109.5 . . ?
H2S2 C2SA H2S3 109.5 . . ?
O1SA C3SA N2SA 125.8(4) . . ?
O1SA C3SA H3SA 117.1 . . ?
N2SA C3SA H3SA 117.1 . . ?
C3SB N1SB C2SB 120.3(5) . . ?
C3SB N1SB C1SB 119.2(5) . . ?
C2SB N1SB C1SB 120.5(5) . . ?
N1SB C1SB H1S4 109.5 . . ?
N1SB C1SB H1S5 109.5 . . ?
H1S4 C1SB H1S5 109.5 . . ?
N1SB C1SB H1S6 109.5 . . ?
H1S4 C1SB H1S6 109.5 . . ?
H1S5 C1SB H1S6 109.5 . . ?
N1SB C2SB H2S4 109.5 . . ?
N1SB C2SB H2S5 109.5 . . ?
H2S4 C2SB H2S5 109.5 . . ?
N1SB C2SB H2S6 109.5 . . ?
H2S4 C2SB H2S6 109.5 . . ?
H2S5 C2SB H2S6 109.5 . . ?
N1SB C3SB O1SB 119.0(6) . . ?
N1SB C3SB H3SB 120.5 . . ?
O1SB C3SB H3SB 120.5 . . ?
C3SC N1SC C1SC 124.1(13) . . ?
C3SC N1SC C2SC 122.2(12) . . ?
C1SC N1SC C2SC 112.9(12) . . ?
N1SC C1SC H2S7 109.5 . . ?
N1SC C1SC H2S8 109.5 . . ?
H2S7 C1SC H2S8 109.5 . . ?
N1SC C1SC H2S9 109.5 . . ?
H2S7 C1SC H2S9 109.5 . . ?
H2S8 C1SC H2S9 109.5 . . ?
N1SC C2SC H1S7 109.5 . . ?
N1SC C2SC H1S8 109.5 . . ?
H1S7 C2SC H1S8 109.5 . . ?
N1SC C2SC H1S9 109.5 . . ?
H1S7 C2SC H1S9 109.5 . . ?
H1S8 C2SC H1S9 109.5 . . ?
O1SC C3SC N1SC 126.9(13) . . ?
O1SC C3SC H3SC 116.5 . . ?
N1SC C3SC H3SC 116.5 . . ?
C3SE N1SE C1SE 118.5(15) . . ?
C3SE N1SE C2SE 124.1(13) . . ?
C1SE N1SE C2SE 115.2(14) . . ?
N1SE C1SE H1SX 109.5 . . ?
N1SE C1SE H1SY 109.5 . . ?
H1SX C1SE H1SY 109.5 . . ?
N1SE C1SE H1SZ 109.5 . . ?
H1SX C1SE H1SZ 109.5 . . ?
H1SY C1SE H1SZ 109.5 . . ?
N1SE C2SE H2SX 109.5 . . ?
N1SE C2SE H2SY 109.5 . . ?
H2SX C2SE H2SY 109.5 . . ?
N1SE C2SE H2SZ 109.5 . . ?
H2SX C2SE H2SZ 109.5 . . ?
H2SY C2SE H2SZ 109.5 . . ?
O1SE C3SE N1SE 122.1(14) . . ?
O1SE C3SE H3SE 118.9 . . ?
N1SE C3SE H3SE 118.9 . . ?
C3SD N1SD C1SD 109.3(16) . . ?
C3SD N1SD C2SD 125.9(15) . . ?
C1SD N1SD C2SD 118.8(15) . . ?
N1SD C1SD H1SA 109.5 . . ?
N1SD C1SD H1SB 109.5 . . ?
H1SA C1SD H1SB 109.5 . . ?
N1SD C1SD H1SC 109.5 . . ?
H1SA C1SD H1SC 109.5 . . ?
H1SB C1SD H1SC 109.5 . . ?
N1SD C2SD H2SA 109.5 . . ?
N1SD C2SD H2SB 109.5 . . ?
H2SA C2SD H2SB 109.5 . . ?
N1SD C2SD H2SC 109.5 . . ?
H2SA C2SD H2SC 109.5 . . ?
H2SB C2SD H2SC 109.5 . . ?
O1SD C3SD N1SD 125.8(19) . . ?
O1SD C3SD H3SD 117.1 . . ?
N1SD C3SD H3SD 117.1 . . ?
C3SF N1SF C1SF 122.3(16) . . ?
C3SF N1SF C2SF 119.0(15) . . ?
C1SF N1SF C2SF 114.2(15) . . ?
N1SF C1SF H2SD 109.5 . . ?
N1SF C1SF H2SE 109.5 . . ?
H2SD C1SF H2SE 109.5 . . ?
N1SF C1SF H2SF 109.5 . . ?
H2SD C1SF H2SF 109.5 . . ?
H2SE C1SF H2SF 109.5 . . ?
N1SF C2SF H1SD 109.5 . . ?
N1SF C2SF H1SE 109.5 . . ?
H1SD C2SF H1SE 109.5 . . ?
N1SF C2SF H1SF 109.5 . . ?
H1SD C2SF H1SF 109.5 . . ?
H1SE C2SF H1SF 109.5 . . ?
O1SF C3SF N1SF 123.4(19) . . ?
O1SF C3SF H3SF 118.3 . . ?
N1SF C3SF H3SF 118.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.375(4) . ?
O1 C8 1.433(4) . ?
O2 C5 1.372(4) . ?
O2 C9 1.444(4) . ?
O3 C16 1.330(5) . ?
O3 C17 1.447(4) . ?
O4 C16 1.188(5) . ?
O5 C19 1.380(3) . ?
O5 C18 1.427(4) . ?
O6 C24 1.369(3) . ?
O6 C25 1.425(4) . ?
O7 C30 1.364(4) . ?
O7 C34 1.434(4) . ?
O8 C31 1.379(3) . ?
O8 C35 1.416(4) . ?
O9 C42 1.334(4) . ?
O9 C43 1.448(4) . ?
O10 C42 1.197(4) . ?
O11 C45 1.381(3) . ?
O11 C44 1.426(3) . ?
O12 C50 1.374(3) . ?
O12 C51 1.408(4) . ?
O13 C60 1.358(5) . ?
O13 C56 1.367(3) . ?
O14 C57 1.378(3) . ?
O14 C61 1.427(3) . ?
O15 C68 1.335(3) . ?
O15 C69 1.452(3) . ?
O16 C68 1.212(3) . ?
O17 C71 1.374(3) . ?
O17 C70 1.410(3) . ?
O18 C76 1.370(3) . ?
O18 C77 1.416(4) . ?
C1 C2 1.521(5) . ?
C1 C59 1.525(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.399(4) . ?
C2 C3 1.399(5) . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C5 C6 1.376(5) . ?
C6 C7 1.402(5) . ?
C6 H6 0.9500 . ?
C7 C27 1.522(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.509(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.385(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.371(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(5) . ?
C12 C18 1.493(4) . ?
C13 C14 1.396(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C16 1.494(5) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.380(4) . ?
C19 C24 1.410(4) . ?
C20 C21 1.395(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(4) . ?
C21 C78 1.521(4) . ?
C22 C23 1.416(4) . ?
C22 C26 1.514(4) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C47 1.515(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.529(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.380(4) . ?
C28 C29 1.410(4) . ?
C29 C30 1.380(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(4) . ?
C31 C32 1.383(4) . ?
C32 C33 1.412(4) . ?
C32 H32 0.9500 . ?
C33 C53 1.520(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.508(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.388(4) . ?
C36 C41 1.389(4) . ?
C37 C38 1.388(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(4) . ?
C38 C44 1.506(4) . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(4) . ?
C40 C42 1.490(4) . ?
C41 H41 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.387(4) . ?
C45 C50 1.387(4) . ?
C46 C47 1.397(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(4) . ?
C48 C49 1.415(4) . ?
C48 C52 1.523(4) . ?
C49 C50 1.381(4) . ?
C49 H49 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C73 1.522(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.527(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.389(4) . ?
C54 C59 1.396(4) . ?
C55 C56 1.379(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.401(4) . ?
C57 C58 1.375(4) . ?
C58 C59 1.404(4) . ?
C58 H58 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.509(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C67 1.389(4) . ?
C62 C63 1.393(4) . ?
C63 C64 1.387(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(4) . ?
C64 C70 1.501(4) . ?
C65 C66 1.395(4) . ?
C65 H65 0.9500 . ?
C66 C67 1.381(4) . ?
C66 C68 1.480(4) . ?
C67 H67 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.386(4) . ?
C71 C76 1.400(4) . ?
C72 C73 1.400(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.392(4) . ?
C74 C75 1.403(4) . ?
C74 C78 1.518(4) . ?
C75 C76 1.380(4) . ?
C75 H75 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O1SA C3SA 1.218(4) . ?
N2SA C3SA 1.309(4) . ?
N2SA C1SA 1.438(5) . ?
N2SA C2SA 1.463(5) . ?
C1SA H1S1 0.9800 . ?
C1SA H1S2 0.9800 . ?
C1SA H1S3 0.9800 . ?
C2SA H2S1 0.9800 . ?
C2SA H2S2 0.9800 . ?
C2SA H2S3 0.9800 . ?
C3SA H3SA 0.9500 . ?
O1SB C3SB 1.306(7) . ?
N1SB C3SB 1.296(6) . ?
N1SB C2SB 1.429(6) . ?
N1SB C1SB 1.439(6) . ?
C1SB H1S4 0.9800 . ?
C1SB H1S5 0.9800 . ?
C1SB H1S6 0.9800 . ?
C2SB H2S4 0.9800 . ?
C2SB H2S5 0.9800 . ?
C2SB H2S6 0.9800 . ?
C3SB H3SB 0.9500 . ?
O1SC C3SC 1.233(11) . ?
N1SC C3SC 1.341(13) . ?
N1SC C1SC 1.430(13) . ?
N1SC C2SC 1.506(15) . ?
C1SC H2S7 0.9800 . ?
C1SC H2S8 0.9800 . ?
C1SC H2S9 0.9800 . ?
C2SC H1S7 0.9800 . ?
C2SC H1S8 0.9800 . ?
C2SC H1S9 0.9800 . ?
C3SC H3SC 0.9500 . ?
O1SE C3SE 1.235(12) . ?
N1SE C3SE 1.335(13) . ?
N1SE C1SE 1.417(13) . ?
N1SE C2SE 1.431(15) . ?
C1SE H1SX 0.9800 . ?
C1SE H1SY 0.9800 . ?
C1SE H1SZ 0.9800 . ?
C2SE H2SX 0.9800 . ?
C2SE H2SY 0.9800 . ?
C2SE H2SZ 0.9800 . ?
C3SE H3SE 0.9500 . ?
O1SD C3SD 1.245(15) . ?
N1SD C3SD 1.339(14) . ?
N1SD C1SD 1.424(14) . ?
N1SD C2SD 1.456(15) . ?
C1SD H1SA 0.9800 . ?
C1SD H1SB 0.9800 . ?
C1SD H1SC 0.9800 . ?
C2SD H2SA 0.9800 . ?
C2SD H2SB 0.9800 . ?
C2SD H2SC 0.9800 . ?
C3SD H3SD 0.9500 . ?
O1SF C3SF 1.230(14) . ?
N1SF C3SF 1.354(14) . ?
N1SF C1SF 1.432(14) . ?
N1SF C2SF 1.489(15) . ?
C1SF H2SD 0.9800 . ?
C1SF H2SE 0.9800 . ?
C1SF H2SF 0.9800 . ?
C2SF H1SD 0.9800 . ?
C2SF H1SE 0.9800 . ?
C2SF H1SF 0.9800 . ?
C3SF H3SF 0.9500 . ?
