#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:19:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179241 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/61/4316157.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_4316157
loop_
_publ_author_name
'Irene Bassanetti'
'Marcello Gennari'
'Luciano Marchiò'
'Mattia Terenghi'
'Lisa Elviri'
_publ_contact_author_address
;
Departimento di Chimica GIAF
Università di Parma
via Usberti 17/a, 43100, Parma, Italy
;
_publ_contact_author_email       marchio@unipr.it
_publ_contact_author_fax         '0039 0521 905557'
_publ_contact_author_name        'Dr. Luciano Marchiò'
_publ_contact_author_phone       '0039 0521 905424'
_publ_section_title
;
 Li+, Cu+, and Ag+ Oligonuclear Structures with the Sterically Demanding
 Bis(3,5-tertbutylpyrazol-1-yl)dithioacetate Heteroscorpionate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7007
_journal_page_last               7015
_journal_paper_doi               10.1021/ic100886x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C72 H117 Li3 N12 S6, 2.25(C4 H8 O)'
_chemical_formula_sum            'C81 H135 Li3 N12 O2.25 S6'
_chemical_formula_weight         1526.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 110.350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.0950(10)
_cell_length_b                   15.7090(10)
_cell_length_c                   46.906(2)
_cell_measurement_reflns_used    47666
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      1.52
_cell_volume                     18719(2)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    Sir97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            98432
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.193
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1075
_refine_ls_number_reflns         15986
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0769P)²+19.6672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                10161
_reflns_number_total             15986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100886x_si_001_2.cif
_cod_data_source_block           mgli
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        18718.8(16)
_cod_database_code               4316157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
C11 C 0.16187(11) 0.48961(18) 0.19045(7) 0.0456(7) Uani 1 1 d . . .
C12 C 0.05171(12) 0.44853(19) 0.07507(7) 0.0537(8) Uani 1 1 d . B .
C13 C 0.18513(10) 0.45486(17) 0.12235(6) 0.0428(6) Uani 1 1 d . B .
H13 H 0.2081 0.4082 0.1208 0.051 Uiso 1 1 calc R . .
C14 C 0.32981(12) 0.8010(2) 0.18942(7) 0.0537(8) Uani 1 1 d . . .
C15 C 0.29946(13) 0.7873(2) 0.07206(7) 0.0594(8) Uani 1 1 d . A .
C16 C 0.27788(12) 0.92888(18) 0.12491(7) 0.0522(7) Uani 1 1 d . H .
H16 H 0.2903 0.9875 0.1251 0.063 Uiso 1 1 calc R . .
C17 C 0.08988(11) 0.91720(18) 0.19374(7) 0.0507(7) Uani 1 1 d . . .
C18 C 0.01021(14) 0.9855(2) 0.07704(8) 0.0651(9) Uani 1 1 d . G .
C19 C -0.00576(11) 0.83400(18) 0.12857(7) 0.0510(7) Uani 1 1 d . I .
H19 H -0.0417 0.8241 0.1282 0.061 Uiso 1 1 calc R . .
C21 C 0.18469(12) 0.40884(19) 0.19715(7) 0.0549(8) Uani 1 1 d . . .
H21 H 0.1918 0.3796 0.2154 0.066 Uiso 1 1 calc R . .
C22 C 0.07242(13) 0.4083(2) 0.05536(8) 0.0663(9) Uani 1 1 d . . .
H22 H 0.0533 0.3864 0.0363 0.080 Uiso 1 1 calc R . .
C23 C 0.21532(11) 0.53815(18) 0.12245(7) 0.0494(7) Uani 1 1 d . . .
C24 C 0.36762(14) 0.8658(2) 0.19786(8) 0.0695(9) Uani 1 1 d . . .
H24 H 0.3952 0.8703 0.2164 0.083 Uiso 1 1 calc R . .
C25 C 0.29138(15) 0.8608(2) 0.05469(8) 0.0744(10) Uani 1 1 d . . .
H25 H 0.2939 0.8654 0.0355 0.089 Uiso 1 1 calc R . .
C26 C 0.22252(13) 0.93471(19) 0.12699(8) 0.0601(8) Uani 1 1 d . . .
C27 C 0.04520(14) 0.9372(2) 0.20128(8) 0.0704(10) Uani 1 1 d . . .
H27 H 0.0451 0.9618 0.2193 0.084 Uiso 1 1 calc R . .
C28 C -0.03864(15) 0.9542(3) 0.05899(9) 0.0837(12) Uani 1 1 d . . .
H28 H -0.0588 0.9739 0.0398 0.100 Uiso 1 1 calc R . .
C29 C 0.02020(11) 0.74522(18) 0.13063(7) 0.0519(7) Uani 1 1 d . . .
C31 C 0.19460(11) 0.38062(18) 0.17225(7) 0.0494(7) Uani 1 1 d . . .
C32 C 0.12557(13) 0.40685(19) 0.06888(7) 0.0555(8) Uani 1 1 d . B .
C34 C 0.35687(13) 0.9207(2) 0.17430(8) 0.0611(8) Uani 1 1 d . . .
C35 C 0.27912(14) 0.9253(2) 0.07053(8) 0.0644(9) Uani 1 1 d . H .
C37 C 0.00227(12) 0.9139(2) 0.17726(8) 0.0614(8) Uani 1 1 d . . .
C38 C -0.05174(13) 0.8897(2) 0.07437(8) 0.0721(10) Uani 1 1 d . I .
C41 C 0.14201(12) 0.5445(2) 0.21063(7) 0.0562(8) Uani 1 1 d . . .
C42 C -0.00592(12) 0.4627(2) 0.07034(8) 0.0639(9) Uani 1 1 d . . .
C44 C 0.32525(14) 0.7247(2) 0.20789(7) 0.0618(8) Uani 1 1 d . . .
C45 C 0.31505(15) 0.6995(2) 0.06477(8) 0.0684(9) Uani 1 1 d . . .
C47 C 0.14648(12) 0.9338(2) 0.21302(7) 0.0592(8) Uani 1 1 d . . .
C48 C 0.03997(16) 1.0594(2) 0.07032(9) 0.0780(11) Uani 1 1 d . . .
C51 C 0.13515(15) 0.6364(2) 0.19990(9) 0.0736(10) Uani 1 1 d . . .
H51A H 0.1676 0.6569 0.1985 0.110 Uiso 1 1 calc R . .
H51B H 0.1257 0.6706 0.2142 0.110 Uiso 1 1 calc R . .
H51C H 0.1079 0.6397 0.1803 0.110 Uiso 1 1 calc R . .
C54 C 0.36898(17) 0.6620(3) 0.20941(10) 0.0975(14) Uani 1 1 d . . .
H54A H 0.3673 0.6479 0.1892 0.146 Uiso 1 1 calc R . .
H54B H 0.3648 0.6112 0.2197 0.146 Uiso 1 1 calc R . .
H54C H 0.4025 0.6874 0.2203 0.146 Uiso 1 1 calc R . .
C57 C 0.15546(18) 0.9127(4) 0.24629(9) 0.1183(18) Uani 1 1 d . . .
H57A H 0.1320 0.9460 0.2531 0.177 Uiso 1 1 calc R . .
H57B H 0.1912 0.9256 0.2585 0.177 Uiso 1 1 calc R . .
H57C H 0.1488 0.8533 0.2481 0.177 Uiso 1 1 calc R . .
C61 C 0.08906(16) 0.5095(3) 0.21000(10) 0.0907(13) Uani 1 1 d . . .
H61A H 0.0642 0.5118 0.1896 0.136 Uiso 1 1 calc R . .
H61B H 0.0763 0.5430 0.2231 0.136 Uiso 1 1 calc R . .
H61C H 0.0933 0.4515 0.2169 0.136 Uiso 1 1 calc R . .
C64 C 0.27160(16) 0.6819(2) 0.19415(10) 0.0865(12) Uani 1 1 d . . .
H64A H 0.2443 0.7233 0.1916 0.130 Uiso 1 1 calc R . .
H64B H 0.2684 0.6375 0.2075 0.130 Uiso 1 1 calc R . .
H64C H 0.2683 0.6580 0.1747 0.130 Uiso 1 1 calc R . .
C67 C 0.15806(15) 1.0283(2) 0.21003(10) 0.0888(12) Uani 1 1 d . . .
H67A H 0.1506 1.0419 0.1890 0.133 Uiso 1 1 calc R . .
H67B H 0.1945 1.0397 0.2213 0.133 Uiso 1 1 calc R . .
H67C H 0.1364 1.0625 0.2179 0.133 Uiso 1 1 calc R . .
C71 C 0.18144(19) 0.5411(3) 0.24322(8) 0.1075(16) Uani 1 1 d . . .
H71A H 0.1856 0.4832 0.2502 0.161 Uiso 1 1 calc R . .
H71B H 0.1686 0.5750 0.2562 0.161 Uiso 1 1 calc R . .
H71C H 0.2148 0.5630 0.2437 0.161 Uiso 1 1 calc R . .
C74 C 0.3305(2) 0.7549(3) 0.23986(9) 0.1070(16) Uani 1 1 d . . .
H74A H 0.3652 0.7774 0.2498 0.161 Uiso 1 1 calc R . .
H74B H 0.3247 0.7078 0.2513 0.161 Uiso 1 1 calc R . .
H74C H 0.3048 0.7984 0.2384 0.161 Uiso 1 1 calc R . .
C77 C 0.18349(13) 0.8801(2) 0.20214(9) 0.0758(10) Uani 1 1 d . . .
H77A H 0.1756 0.8208 0.2032 0.114 Uiso 1 1 calc R . .
H77B H 0.2193 0.8908 0.2149 0.114 Uiso 1 1 calc R . .
H77C H 0.1789 0.8948 0.1815 0.114 Uiso 1 1 calc R . .
C81 C 0.21607(13) 0.29480(19) 0.16712(8) 0.0591(8) Uani 1 1 d . . .
C82 C 0.16532(15) 0.3776(2) 0.05453(8) 0.0706(10) Uani 1 1 d . . .
C84 C 0.38764(16) 0.9986(3) 0.17103(10) 0.0825(11) Uani 1 1 d . . .
C85 C 0.26192(18) 1.0148(3) 0.05942(10) 0.0868(12) Uani 1 1 d . . .
C87 C -0.05571(15) 0.9270(3) 0.17263(11) 0.0880(13) Uani 1 1 d . . .
C88 C -0.09982(15) 0.8309(3) 0.06301(10) 0.0929(13) Uani 1 1 d . . .
C91 C 0.22298(18) 0.2387(2) 0.19488(9) 0.0889(12) Uani 1 1 d . . .
H91A H 0.2473 0.2653 0.2127 0.133 Uiso 1 1 calc R . .
H91B H 0.2364 0.1841 0.1920 0.133 Uiso 1 1 calc R . .
H91C H 0.1896 0.2315 0.1975 0.133 Uiso 1 1 calc R . .
C94 C 0.43936(18) 1.0011(3) 0.19893(12) 0.1247(18) Uani 1 1 d . . .
H94A H 0.4312 1.0094 0.2171 0.187 Uiso 1 1 calc R . .
H94B H 0.4610 1.0472 0.1967 0.187 Uiso 1 1 calc R . .
H94C H 0.4579 0.9483 0.2003 0.187 Uiso 1 1 calc R . .
C97 C -0.05856(19) 0.9744(4) 0.20079(12) 0.134(2) Uani 1 1 d . . .
H97A H -0.0440 0.9392 0.2185 0.201 Uiso 1 1 calc R . .
H97B H -0.0946 0.9872 0.1979 0.201 Uiso 1 1 calc R . .
H97C H -0.0388 1.0264 0.2035 0.201 Uiso 1 1 calc R . .
C101 C 0.17566(16) 0.2513(2) 0.13948(9) 0.0776(11) Uani 1 1 d . . .
H10A H 0.1439 0.2408 0.1436 0.116 Uiso 1 1 calc R . .
H10B H 0.1897 0.1983 0.1356 0.116 Uiso 1 1 calc R . .
H10C H 0.1681 0.2876 0.1220 0.116 Uiso 1 1 calc R . .
C104 C 0.40268(17) 0.9888(3) 0.14250(11) 0.1017(14) Uani 1 1 d . . .
H10D H 0.4234 0.9382 0.1442 0.153 Uiso 1 1 calc R . .
H10E H 0.4227 1.0375 0.1406 0.153 Uiso 1 1 calc R . .
H10F H 0.3713 0.9847 0.1249 0.153 Uiso 1 1 calc R . .
C107 C -0.08521(18) 0.8426(3) 0.17053(13) 0.1252(19) Uani 1 1 d . . .
H10G H -0.0845 0.8112 0.1531 0.188 Uiso 1 1 calc R . .
H10H H -0.1211 0.8539 0.1686 0.188 Uiso 1 1 calc R . .
H10I H -0.0686 0.8097 0.1886 0.188 Uiso 1 1 calc R . .
C111 C 0.27030(14) 0.3028(2) 0.16377(9) 0.0799(11) Uani 1 1 d . . .
H11A H 0.2672 0.3363 0.1461 0.120 Uiso 1 1 calc R . .
H11B H 0.2832 0.2472 0.1616 0.120 Uiso 1 1 calc R . .
H11C H 0.2944 0.3300 0.1815 0.120 Uiso 1 1 calc R . .
C114 C 0.35803(19) 1.0822(3) 0.17053(11) 0.1048(15) Uani 1 1 d . . .
H11D H 0.3256 1.0820 0.1535 0.157 Uiso 1 1 calc R . .
H11E H 0.3793 1.1293 0.1687 0.157 Uiso 1 1 calc R . .
H11F H 0.3506 1.0875 0.1890 0.157 Uiso 1 1 calc R . .
C117 C -0.08055(15) 0.9829(3) 0.14445(12) 0.1139(17) Uani 1 1 d . . .
H11G H -0.0647 1.0384 0.1480 0.171 Uiso 1 1 calc R . .
H11H H -0.1177 0.9880 0.1404 0.171 Uiso 1 1 calc R . .
H11I H -0.0748 0.9574 0.1273 0.171 Uiso 1 1 calc R . .
Li1 Li 0.1058(2) 0.5843(3) 0.12776(11) 0.0534(12) Uani 1 1 d . . .
Li2 Li 0.2524(2) 0.7415(3) 0.12465(12) 0.0592(13) Uani 1 1 d . . .
Li3 Li 0.10255(19) 0.8869(3) 0.12921(12) 0.0568(13) Uani 1 1 d . . .
N11 N 0.17725(9) 0.44441(13) 0.15103(5) 0.0428(5) Uani 1 1 d . . .
N12 N 0.13551(9) 0.44557(14) 0.09650(5) 0.0460(6) Uani 1 1 d . . .
N14 N 0.31328(10) 0.88847(15) 0.15216(6) 0.0519(6) Uani 1 1 d . . .
N15 N 0.28103(10) 0.88910(15) 0.09745(6) 0.0536(6) Uani 1 1 d . . .
N17 N 0.02122(8) 0.88123(15) 0.15614(6) 0.0494(6) Uani 1 1 d . . .
N18 N -0.01048(9) 0.88415(16) 0.10137(6) 0.0558(7) Uani 1 1 d . . .
N21 N 0.15723(9) 0.51177(14) 0.16244(5) 0.0441(5) Uani 1 1 d . . .
N22 N 0.08999(9) 0.47292(14) 0.10015(5) 0.0463(6) Uani 1 1 d . B .
N24 N 0.29646(10) 0.81451(15) 0.16153(6) 0.0511(6) Uani 1 1 d . . .
N25 N 0.29232(9) 0.80379(15) 0.09825(6) 0.0525(6) Uani 1 1 d . A .
N27 N 0.07548(8) 0.88398(15) 0.16627(5) 0.0462(6) Uani 1 1 d . . .
N28 N 0.02817(9) 0.94160(15) 0.10281(6) 0.0529(6) Uani 1 1 d . G .
S13 S 0.18168(3) 0.62762(5) 0.10947(2) 0.0575(2) Uani 1 1 d . . .
S16 S 0.17879(3) 0.85833(5) 0.11099(2) 0.0698(3) Uani 1 1 d . . .
S19 S 0.06708(3) 0.73266(5) 0.11514(2) 0.0585(2) Uani 1 1 d . . .
S23 S 0.28016(4) 0.52949(7) 0.13595(3) 0.0915(4) Uani 1 1 d . . .
S26 S 0.21403(5) 1.01788(7) 0.14674(3) 0.0958(4) Uani 1 1 d . . .
S29 S -0.00196(4) 0.67300(6) 0.14877(3) 0.0781(3) Uani 1 1 d . . .
C55 C 0.3584(4) 0.6636(5) 0.09210(15) 0.100(3) Uani 0.737(17) 1 d P A 1
H55A H 0.3883 0.7009 0.0976 0.149 Uiso 0.737(17) 1 calc PR A 1
H55B H 0.3683 0.6084 0.0872 0.149 Uiso 0.737(17) 1 calc PR A 1
H55C H 0.3459 0.6588 0.1089 0.149 Uiso 0.737(17) 1 calc PR A 1
C65 C 0.2671(3) 0.6421(5) 0.0551(2) 0.093(3) Uani 0.737(17) 1 d P A 1
H65A H 0.2552 0.6339 0.0719 0.140 Uiso 0.737(17) 1 calc PR A 1
H65B H 0.2762 0.5881 0.0487 0.140 Uiso 0.737(17) 1 calc PR A 1
H65C H 0.2396 0.6680 0.0385 0.140 Uiso 0.737(17) 1 calc PR A 1
C75 C 0.3352(4) 0.7049(5) 0.03798(19) 0.094(3) Uani 0.737(17) 1 d P A 1
H75A H 0.3081 0.7282 0.0206 0.140 Uiso 0.737(17) 1 calc PR A 1
H75B H 0.3444 0.6490 0.0332 0.140 Uiso 0.737(17) 1 calc PR A 1
H75C H 0.3657 0.7410 0.0434 0.140 Uiso 0.737(17) 1 calc PR A 1
C55A C 0.2754(17) 0.672(2) 0.0352(8) 0.20(3) Uani 0.263(17) 1 d P A 2
H55D H 0.2864 0.6899 0.0188 0.303 Uiso 0.263(17) 1 calc PR A 2
H55E H 0.2419 0.6966 0.0329 0.303 Uiso 0.263(17) 1 calc PR A 2
H55F H 0.2725 0.6108 0.0350 0.303 Uiso 0.263(17) 1 calc PR A 2
C75A C 0.3689(13) 0.7092(16) 0.0624(12) 0.18(2) Uani 0.263(17) 1 d P A 2
H75D H 0.3763 0.6606 0.0521 0.265 Uiso 0.263(17) 1 calc PR A 2
H75E H 0.3948 0.7134 0.0824 0.265 Uiso 0.263(17) 1 calc PR A 2
H75F H 0.3697 0.7598 0.0511 0.265 Uiso 0.263(17) 1 calc PR A 2
C65A C 0.3144(16) 0.6376(12) 0.0898(6) 0.136(15) Uani 0.263(17) 1 d P A 2
H65D H 0.3405 0.6544 0.1087 0.204 Uiso 0.263(17) 1 calc PR A 2
H65E H 0.3219 0.5812 0.0846 0.204 Uiso 0.263(17) 1 calc PR A 2
H65F H 0.2803 0.6385 0.0917 0.204 Uiso 0.263(17) 1 calc PR A 2
C11A C 0.1494(13) 0.2825(18) 0.0470(10) 0.114(13) Uani 0.209(16) 1 d P B 1
H11P H 0.1692 0.2590 0.0354 0.172 Uiso 0.209(16) 1 calc PR B 1
H11Q H 0.1125 0.2791 0.0354 0.172 Uiso 0.209(16) 1 calc PR B 1
H11R H 0.1568 0.2510 0.0655 0.172 Uiso 0.209(16) 1 calc PR B 1
C9A C 0.1575(19) 0.427(2) 0.0275(8) 0.13(2) Uani 0.209(16) 1 d P B 1
H9A1 H 0.1847 0.4692 0.0315 0.201 Uiso 0.209(16) 1 calc PR B 1
H9A2 H 0.1238 0.4545 0.0215 0.201 Uiso 0.209(16) 1 calc PR B 1
H9A3 H 0.1589 0.3902 0.0114 0.201 Uiso 0.209(16) 1 calc PR B 1
C10A C 0.2188(10) 0.374(2) 0.0724(6) 0.086(8) Uiso 0.209(16) 1 d P B 1
H10P H 0.2387 0.3553 0.0602 0.129 Uiso 0.209(16) 1 calc PR B 1
H10Q H 0.2237 0.3347 0.0888 0.129 Uiso 0.209(16) 1 calc PR B 1
H10R H 0.2306 0.4295 0.0805 0.129 Uiso 0.209(16) 1 calc PR B 1
C92 C 0.1361(3) 0.3359(11) 0.0244(3) 0.179(8) Uani 0.791(16) 1 d P B 2
H92A H 0.1133 0.3768 0.0110 0.269 Uiso 0.791(16) 1 calc PR B 2
H92B H 0.1156 0.2893 0.0275 0.269 Uiso 0.791(16) 1 calc PR B 2
H92C H 0.1609 0.3151 0.0156 0.269 Uiso 0.791(16) 1 calc PR B 2
C102 C 0.1942(6) 0.4556(6) 0.0492(4) 0.197(7) Uani 0.791(16) 1 d P B 2
H10S H 0.2177 0.4767 0.0683 0.295 Uiso 0.791(16) 1 calc PR B 2
H10T H 0.1692 0.4991 0.0393 0.295 Uiso 0.791(16) 1 calc PR B 2
H10U H 0.2141 0.4404 0.0365 0.295 Uiso 0.791(16) 1 calc PR B 2
C112 C 0.2068(5) 0.3158(9) 0.07321(18) 0.158(6) Uani 0.791(16) 1 d P B 2
H11S H 0.2250 0.2919 0.0608 0.236 Uiso 0.791(16) 1 calc PR B 2
H11T H 0.1903 0.2710 0.0806 0.236 Uiso 0.791(16) 1 calc PR B 2
H11U H 0.2315 0.3452 0.0901 0.236 Uiso 0.791(16) 1 calc PR B 2
C62A C -0.0131(10) 0.443(4) 0.1015(7) 0.14(2) Uani 0.195(17) 1 d P C 1
H62A H -0.0488 0.4546 0.0998 0.210 Uiso 0.195(17) 1 calc PR C 1
H62B H 0.0102 0.4787 0.1171 0.210 Uiso 0.195(17) 1 calc PR C 1
H62C H -0.0051 0.3845 0.1067 0.210 Uiso 0.195(17) 1 calc PR C 1
C72A C -0.0197(10) 0.5544(19) 0.0646(11) 0.117(16) Uani 0.195(17) 1 d P C 1
H72A H -0.0050 0.5763 0.0502 0.175 Uiso 0.195(17) 1 calc PR C 1
H72B H -0.0057 0.5855 0.0834 0.175 Uiso 0.195(17) 1 calc PR C 1
H72C H -0.0573 0.5606 0.0567 0.175 Uiso 0.195(17) 1 calc PR C 1
C52A C -0.0404(11) 0.412(3) 0.0439(11) 0.130(17) Uani 0.195(17) 1 d P C 1
H52A H -0.0439 0.4416 0.0254 0.194 Uiso 0.195(17) 1 calc PR C 1
H52B H -0.0745 0.4052 0.0456 0.194 Uiso 0.195(17) 1 calc PR C 1
H52C H -0.0249 0.3573 0.0438 0.194 Uiso 0.195(17) 1 calc PR C 1
C72 C -0.0321(3) 0.3772(5) 0.0681(3) 0.119(4) Uani 0.805(17) 1 d P C 2
H72D H -0.0689 0.3850 0.0646 0.178 Uiso 0.805(17) 1 calc PR C 2
H72E H -0.0161 0.3463 0.0866 0.178 Uiso 0.805(17) 1 calc PR C 2
H72F H -0.0281 0.3458 0.0514 0.178 Uiso 0.805(17) 1 calc PR C 2
C62 C -0.0318(2) 0.5123(6) 0.04058(19) 0.114(4) Uani 0.805(17) 1 d P C 2
H62D H -0.0281 0.4806 0.0239 0.172 Uiso 0.805(17) 1 calc PR C 2
H62E H -0.0149 0.5666 0.0420 0.172 Uiso 0.805(17) 1 calc PR C 2
H62F H -0.0684 0.5205 0.0373 0.172 Uiso 0.805(17) 1 calc PR C 2
C52 C -0.0127(2) 0.5168(5) 0.09531(18) 0.092(3) Uani 0.805(17) 1 d P C 2
H52D H -0.0494 0.5279 0.0910 0.137 Uiso 0.805(17) 1 calc PR C 2
H52E H 0.0057 0.5697 0.0965 0.137 Uiso 0.805(17) 1 calc PR C 2
H52F H 0.0014 0.4873 0.1143 0.137 Uiso 0.805(17) 1 calc PR C 2
O1S O 0.0272(3) 0.6944(7) 0.01672(16) 0.247(3) Uani 1 1 d . . .
C4S C 0.0404(8) 0.7843(8) 0.0243(3) 0.275(8) Uani 1 1 d . . .
H4S1 H 0.0136 0.8201 0.0103 0.330 Uiso 1 1 calc R . .
H4S2 H 0.0407 0.7957 0.0447 0.330 Uiso 1 1 calc R . .
C2S C 0.1176(4) 0.7188(13) 0.0276(3) 0.263(8) Uani 1 1 d . . .
H2S1 H 0.1272 0.7029 0.0103 0.315 Uiso 1 1 calc R . .
H2S2 H 0.1487 0.7193 0.0458 0.315 Uiso 1 1 calc R . .
C3S C 0.0887(6) 0.8043(10) 0.0226(3) 0.260(6) Uani 1 1 d . . .
H3S1 H 0.1072 0.8449 0.0383 0.312 Uiso 1 1 calc R . .
H3S2 H 0.0850 0.8279 0.0029 0.312 Uiso 1 1 calc R . .
C1S C 0.0775(6) 0.6645(8) 0.0309(2) 0.255(6) Uani 1 1 d . . .
H1S1 H 0.0805 0.6089 0.0226 0.306 Uiso 1 1 calc R . .
H1S2 H 0.0835 0.6572 0.0524 0.306 Uiso 1 1 calc R . .
C14S C 0.0229(8) 0.6793(9) 0.2458(5) 0.237(10) Uani 0.50 1 d PD . .
H14A H 0.0520 0.6537 0.2619 0.284 Uiso 0.50 1 calc PR . .
H14B H 0.0164 0.6456 0.2275 0.284 Uiso 0.50 1 calc PR . .
C13S C 0.0352(6) 0.7562(8) 0.2410(4) 0.184(7) Uani 0.50 1 d PD . .
H13A H 0.0303 0.7645 0.2197 0.220 Uiso 0.50 1 calc PR . .
H13B H 0.0716 0.7684 0.2531 0.220 Uiso 0.50 1 calc PR . .
O4S O 0.0000 0.8099(8) 0.2500 0.203(6) Uani 0.50 2 d SPD . .
O2S O 0.4663 0.7460 0.1681 0.178(5) Uiso 0.33 1 d PD D 1
C7S C 0.5629 0.7388 0.1782 0.140(6) Uiso 0.33 1 d PD D 1
H7S1 H 0.5901 0.7112 0.1725 0.168 Uiso 0.33 1 calc PR D 1
H7S2 H 0.5729 0.7965 0.1852 0.168 Uiso 0.33 1 calc PR D 1
C5S C 0.4991 0.7438 0.1997 0.257(19) Uiso 0.33 1 d PD D 1
H5S1 H 0.4805 0.7198 0.2121 0.309 Uiso 0.33 1 calc PR D 1
H5S2 H 0.5117 0.8002 0.2072 0.309 Uiso 0.33 1 calc PR D 1
C8S C 0.5063 0.7311 0.1538 0.291(19) Uiso 0.33 1 d PD D 1
H8S1 H 0.5020 0.7726 0.1378 0.349 Uiso 0.33 1 calc PR D 1
H8S2 H 0.5015 0.6748 0.1447 0.349 Uiso 0.33 1 calc PR D 1
C6S C 0.5438 0.6868 0.1993 0.172(8) Uiso 0.33 1 d PD D 1
H6S1 H 0.5705 0.6809 0.2193 0.207 Uiso 0.33 1 calc PR D 1
H6S2 H 0.5315 0.6310 0.1910 0.207 Uiso 0.33 1 calc PR D 1
O3S O 0.5434 0.6750 0.1687 0.236(8) Uiso 0.33 1 d PD E 2
C9S C 0.5356 0.7559 0.1519 0.221(11) Uiso 0.33 1 d PD E 2
H9S1 H 0.5142 0.7480 0.1307 0.265 Uiso 0.33 1 calc PR E 2
H9S2 H 0.5691 0.7810 0.1532 0.265 Uiso 0.33 1 calc PR E 2
C10S C 0.5064 0.8127 0.1688 0.186(9) Uiso 0.33 1 d PD E 2
H10V H 0.5223 0.8688 0.1725 0.223 Uiso 0.33 1 calc PR E 2
H10W H 0.4697 0.8190 0.1561 0.223 Uiso 0.33 1 calc PR E 2
C11S C 0.5105 0.7704 0.1992 0.246(16) Uiso 0.33 1 d PD E 2
H11V H 0.5451 0.7739 0.2149 0.295 Uiso 0.33 1 calc PR E 2
H11W H 0.4830 0.7871 0.2070 0.295 Uiso 0.33 1 calc PR E 2
C12S C 0.4996 0.6864 0.1813 0.30(2) Uiso 0.33 1 d PD E 2
H12A H 0.4990 0.6392 0.1945 0.355 Uiso 0.33 1 calc PR E 2
H12B H 0.4659 0.6890 0.1648 0.355 Uiso 0.33 1 calc PR E 2
O5S O 0.5457 0.7859 0.1958 0.256(9) Uiso 0.33 1 d PD F 3
C18S C 0.5092 0.7055 0.1898 0.36(3) Uiso 0.33 1 d PD F 3
H18A H 0.4782 0.7168 0.1951 0.428 Uiso 0.33 1 calc PR F 3
H18B H 0.5278 0.6573 0.2015 0.428 Uiso 0.33 1 calc PR F 3
C15S C 0.5450 0.8003 0.1643 0.192(9) Uiso 0.33 1 d PD F 3
H15A H 0.5678 0.7610 0.1588 0.230 Uiso 0.33 1 calc PR F 3
H15B H 0.5543 0.8584 0.1612 0.230 Uiso 0.33 1 calc PR F 3
C17S C 0.4927 0.6872 0.1529 0.285(17) Uiso 0.33 1 d PD F 3
H17A H 0.5208 0.6623 0.1473 0.342 Uiso 0.33 1 calc PR F 3
H17B H 0.4603 0.6551 0.1443 0.342 Uiso 0.33 1 calc PR F 3
C16S C 0.4861 0.7814 0.1471 0.196(10) Uiso 0.33 1 d PD F 3
H16A H 0.4631 0.8077 0.1564 0.235 Uiso 0.33 1 calc PR F 3
H16B H 0.4749 0.7958 0.1256 0.235 Uiso 0.33 1 calc PR F 3
C68A C 0.0586(10) 1.1152(15) 0.1000(5) 0.099(8) Uiso 0.221(10) 1 d P G 1
H68A H 0.0811 1.0819 0.1166 0.149 Uiso 0.221(10) 1 calc PR G 1
H68B H 0.0285 1.1339 0.1046 0.149 Uiso 0.221(10) 1 calc PR G 1
H68C H 0.0776 1.1638 0.0969 0.149 Uiso 0.221(10) 1 calc PR G 1
C58A C 0.0794(11) 1.0318(19) 0.0611(7) 0.117(10) Uiso 0.221(10) 1 d P G 1
H58A H 0.1016 0.9936 0.0761 0.176 Uiso 0.221(10) 1 calc PR G 1
H58B H 0.0997 1.0796 0.0588 0.176 Uiso 0.221(10) 1 calc PR G 1
H58C H 0.0647 1.0027 0.0421 0.176 Uiso 0.221(10) 1 calc PR G 1
C78A C -0.0011(10) 1.1095(18) 0.0444(6) 0.108(9) Uiso 0.221(10) 1 d P G 1
H78A H 0.0157 1.1574 0.0389 0.162 Uiso 0.221(10) 1 calc PR G 1
H78B H -0.0286 1.1293 0.0513 0.162 Uiso 0.221(10) 1 calc PR G 1
H78C H -0.0158 1.0730 0.0271 0.162 Uiso 0.221(10) 1 calc PR G 1
C78 C 0.0073(3) 1.1388(4) 0.0671(3) 0.138(4) Uani 0.779(10) 1 d P G 2
H78D H 0.0241 1.1852 0.0607 0.207 Uiso 0.779(10) 1 calc PR G 2
H78E H 0.0041 1.1524 0.0864 0.207 Uiso 0.779(10) 1 calc PR G 2
H78F H -0.0270 1.1295 0.0523 0.207 Uiso 0.779(10) 1 calc PR G 2
C68 C 0.0938(3) 1.0717(4) 0.09511(15) 0.112(3) Uani 0.779(10) 1 d P G 2
H68D H 0.1153 1.0226 0.0959 0.167 Uiso 0.779(10) 1 calc PR G 2
H68E H 0.0893 1.0791 0.1144 0.167 Uiso 0.779(10) 1 calc PR G 2
H68F H 0.1105 1.1213 0.0906 0.167 Uiso 0.779(10) 1 calc PR G 2
C58 C 0.0511(4) 1.0422(5) 0.0407(2) 0.141(3) Uani 0.779(10) 1 d P G 2
H58D H 0.0704 1.0891 0.0366 0.212 Uiso 0.779(10) 1 calc PR G 2
H58E H 0.0184 1.0357 0.0241 0.212 Uiso 0.779(10) 1 calc PR G 2
H58F H 0.0714 0.9910 0.0429 0.212 Uiso 0.779(10) 1 calc PR G 2
C8B C 0.212(2) 0.998(3) 0.0308(12) 0.122(19) Uiso 0.120(12) 1 d P H 1
H8B1 H 0.1874 0.9653 0.0365 0.183 Uiso 0.120(12) 1 calc PR H 1
H8B2 H 0.2225 0.9669 0.0161 0.183 Uiso 0.120(12) 1 calc PR H 1
H8B3 H 0.1970 1.0512 0.0222 0.183 Uiso 0.120(12) 1 calc PR H 1
C9B C 0.3101(19) 1.046(3) 0.0480(13) 0.105(16) Uiso 0.120(12) 1 d P H 1
H9B1 H 0.3051 1.1051 0.0421 0.158 Uiso 0.120(12) 1 calc PR H 1
H9B2 H 0.3102 1.0124 0.0310 0.158 Uiso 0.120(12) 1 calc PR H 1
H9B3 H 0.3432 1.0399 0.0644 0.158 Uiso 0.120(12) 1 calc PR H 1
C10B C 0.2533(15) 1.074(3) 0.0779(9) 0.072(11) Uiso 0.120(12) 1 d P H 1
H10J H 0.2415 1.1255 0.0668 0.107 Uiso 0.120(12) 1 calc PR H 1
H10K H 0.2853 1.0840 0.0946 0.107 Uiso 0.120(12) 1 calc PR H 1
H10L H 0.2268 1.0533 0.0855 0.107 Uiso 0.120(12) 1 calc PR H 1
C115 C 0.2703(5) 1.0287(5) 0.02950(19) 0.157(5) Uani 0.880(12) 1 d P H 2
H11J H 0.2649 1.0876 0.0239 0.236 Uiso 0.880(12) 1 calc PR H 2
H11K H 0.2458 0.9945 0.0140 0.236 Uiso 0.880(12) 1 calc PR H 2
H11L H 0.3056 1.0126 0.0316 0.236 Uiso 0.880(12) 1 calc PR H 2
C95 C 0.2052(3) 1.0258(5) 0.0548(2) 0.174(5) Uani 0.880(12) 1 d P H 2
H95A H 0.2008 1.0307 0.0742 0.261 Uiso 0.880(12) 1 calc PR H 2
H95B H 0.1858 0.9774 0.0441 0.261 Uiso 0.880(12) 1 calc PR H 2
H95C H 0.1922 1.0764 0.0431 0.261 Uiso 0.880(12) 1 calc PR H 2
C105 C 0.2918(5) 1.0852(4) 0.08081(18) 0.193(5) Uani 0.880(12) 1 d P H 2
H10$ H 0.2840 1.1390 0.0705 0.290 Uiso 0.880(12) 1 calc PR H 2
H10 H 0.3289 1.0744 0.0870 0.290 Uiso 0.880(12) 1 calc PR H 2
H10M H 0.2813 1.0865 0.0984 0.290 Uiso 0.880(12) 1 calc PR H 2
C118 C -0.1330(3) 0.8590(4) 0.03100(16) 0.170(4) Uani 0.933(8) 1 d P I 1
H11M H -0.1638 0.8239 0.0236 0.255 Uiso 0.933(8) 1 calc PR I 1
H11N H -0.1127 0.8534 0.0179 0.255 Uiso 0.933(8) 1 calc PR I 1
H11O H -0.1433 0.9173 0.0314 0.255 Uiso 0.933(8) 1 calc PR I 1
C108 C -0.0825(2) 0.7404(3) 0.06115(14) 0.125(3) Uani 0.933(8) 1 d P I 1
H10N H -0.0648 0.7189 0.0813 0.187 Uiso 0.933(8) 1 calc PR I 1
H10O H -0.0589 0.7390 0.0499 0.187 Uiso 0.933(8) 1 calc PR I 1
H10$ H -0.1127 0.7057 0.0511 0.187 Uiso 0.933(8) 1 calc PR I 1
C98 C -0.1347(2) 0.8337(7) 0.08185(19) 0.192(5) Uani 0.933(8) 1 d P I 1
H98A H -0.1678 0.8072 0.0709 0.288 Uiso 0.933(8) 1 calc PR I 1
H98B H -0.1406 0.8919 0.0861 0.288 Uiso 0.933(8) 1 calc PR I 1
H98C H -0.1181 0.8039 0.1006 0.288 Uiso 0.933(8) 1 calc PR I 1
C10C C -0.093(4) 0.801(6) 0.033(2) 0.12(3) Uiso 0.067(8) 1 d P I 2
H10$ H -0.0564 0.7983 0.0356 0.184 Uiso 0.067(8) 1 calc PR I 2
H10 H -0.1106 0.8399 0.0169 0.184 Uiso 0.067(8) 1 calc PR I 2
H10M H -0.1085 0.7451 0.0277 0.184 Uiso 0.067(8) 1 calc PR I 2
C8C C -0.113(2) 0.779(3) 0.0856(12) 0.060(16) Uiso 0.067(8) 1 d P I 2
H8C1 H -0.1192 0.8153 0.1003 0.090 Uiso 0.067(8) 1 calc PR I 2
H8C2 H -0.0838 0.7415 0.0956 0.090 Uiso 0.067(8) 1 calc PR I 2
H8C3 H -0.1436 0.7455 0.0755 0.090 Uiso 0.067(8) 1 calc PR I 2
C9C C -0.147(2) 0.902(4) 0.0522(17) 0.08(2) Uiso 0.067(8) 1 d P I 2
H9C1 H -0.1800 0.8736 0.0432 0.122 Uiso 0.067(8) 1 calc PR I 2
H9C2 H -0.1408 0.9394 0.0376 0.122 Uiso 0.067(8) 1 calc PR I 2
H9C3 H -0.1471 0.9340 0.0696 0.122 Uiso 0.067(8) 1 calc PR I 2
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'
Li Li -0.0003 0.0001 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 C11 C21 110.1(3) . . ?
N21 C11 C41 122.7(3) . . ?
C21 C11 C41 127.1(3) . . ?
N22 C12 C22 110.5(3) . . ?
N22 C12 C42 122.4(3) . . ?
C22 C12 C42 127.1(3) . . ?
N11 C13 N12 111.6(2) . . ?
N11 C13 C23 110.1(2) . . ?
N12 C13 C23 114.7(2) . . ?
N11 C13 H13 106.6 . . ?
N12 C13 H13 106.6 . . ?
C23 C13 H13 106.6 . . ?
N24 C14 C24 110.1(3) . . ?
N24 C14 C44 122.1(3) . . ?
C24 C14 C44 127.8(3) . . ?
N25 C15 C25 109.6(3) . . ?
N25 C15 C45 121.7(3) . . ?
C25 C15 C45 128.7(3) . . ?
N14 C16 N15 111.5(2) . . ?
N14 C16 C26 109.3(2) . . ?
N15 C16 C26 116.0(3) . . ?
N14 C16 H16 106.5 . . ?
N15 C16 H16 106.5 . . ?
C26 C16 H16 106.5 . . ?
N27 C17 C27 110.2(3) . . ?
N27 C17 C47 123.3(3) . . ?
C27 C17 C47 126.4(3) . . ?
N28 C18 C28 109.9(3) . . ?
N28 C18 C48 122.5(3) . . ?
C28 C18 C48 127.6(3) . . ?
N17 C19 N18 111.4(2) . . ?
N17 C19 C29 109.1(2) . . ?
N18 C19 C29 116.0(2) . . ?
N17 C19 H19 106.6 . . ?
N18 C19 H19 106.6 . . ?
C29 C19 H19 106.6 . . ?
C31 C21 C11 107.8(3) . . ?
C31 C21 H21 126.1 . . ?
C11 C21 H21 126.1 . . ?
C32 C22 C12 107.8(3) . . ?
C32 C22 H22 126.1 . . ?
C12 C22 H22 126.1 . . ?
C13 C23 S23 115.0(2) . . ?
C13 C23 S13 119.4(2) . . ?
S23 C23 S13 125.55(18) . . ?
C34 C24 C14 107.7(3) . . ?
C34 C24 H24 126.1 . . ?
C14 C24 H24 126.1 . . ?
C35 C25 C15 108.5(3) . . ?
C35 C25 H25 125.7 . . ?
C15 C25 H25 125.7 . . ?
C16 C26 S26 114.1(2) . . ?
C16 C26 S16 118.9(2) . . ?
S26 C26 S16 126.92(19) . . ?
C37 C27 C17 107.1(3) . . ?
C37 C27 H27 126.4 . . ?
C17 C27 H27 126.4 . . ?
C38 C28 C18 108.0(3) . . ?
C38 C28 H28 126.0 . . ?
C18 C28 H28 126.0 . . ?
C19 C29 S29 114.3(2) . . ?
C19 C29 S19 118.3(2) . . ?
S29 C29 S19 127.39(18) . . ?
C21 C31 N11 105.3(2) . . ?
C21 C31 C81 128.7(3) . . ?
N11 C31 C81 125.8(3) . . ?
C22 C32 N12 105.2(3) . . ?
C22 C32 C82 126.6(3) . . ?
N12 C32 C82 127.8(3) . . ?
C24 C34 N14 105.6(3) . . ?
C24 C34 C84 128.8(3) . . ?
N14 C34 C84 125.4(3) . . ?
C25 C35 N15 104.8(3) . . ?
C25 C35 C85 127.3(3) . . ?
N15 C35 C85 127.6(3) . . ?
C27 C37 N17 105.9(3) . . ?
C27 C37 C87 128.7(3) . . ?
N17 C37 C87 125.2(3) . . ?
C28 C38 N18 105.0(3) . . ?
C28 C38 C88 127.7(3) . . ?
N18 C38 C88 127.2(4) . . ?
C11 C41 C51 111.4(3) . . ?
C11 C41 C61 108.6(3) . . ?
C51 C41 C61 109.3(3) . . ?
C11 C41 C71 109.2(3) . . ?
C51 C41 C71 109.1(3) . . ?
C61 C41 C71 109.3(3) . . ?
C72A C42 C52A 108.6(18) . . ?
C72A C42 C72 140.2(10) . . ?
C52A C42 C72 47.5(19) . . ?
C72A C42 C52 60.3(16) . . ?
C52A C42 C52 137.2(14) . . ?
C72 C42 C52 112.1(5) . . ?
C72A C42 C12 110.5(10) . . ?
C52A C42 C12 111.0(13) . . ?
C72 C42 C12 108.4(4) . . ?
C52 C42 C12 111.4(3) . . ?
C72A C42 C62 48.7(16) . . ?
C52A C42 C62 63.9(19) . . ?
C72 C42 C62 109.4(5) . . ?
C52 C42 C62 106.2(5) . . ?
C12 C42 C62 109.1(3) . . ?
C72A C42 C62A 105(2) . . ?
C52A C42 C62A 115(2) . . ?
C72 C42 C62A 72(2) . . ?
C52 C42 C62A 46(2) . . ?
C12 C42 C62A 106.8(10) . . ?
C62 C42 C62A 141.2(13) . . ?
C14 C44 C54 108.8(3) . . ?
C14 C44 C64 111.3(3) . . ?
C54 C44 C64 110.3(3) . . ?
C14 C44 C74 108.5(3) . . ?
C54 C44 C74 110.4(3) . . ?
C64 C44 C74 107.4(3) . . ?
C55A C45 C75A 111(2) . . ?
C55A C45 C55 140.6(12) . . ?
C75A C45 C55 67.4(19) . . ?
C55A C45 C65 44(2) . . ?
C75A C45 C65 142.0(11) . . ?
C55 C45 C65 111.3(5) . . ?
C55A C45 C15 108.0(11) . . ?
C75A C45 C15 106.1(9) . . ?
C55 C45 C15 110.0(4) . . ?
C65 C45 C15 109.4(4) . . ?
C55A C45 C65A 109(2) . . ?
C75A C45 C65A 113.0(18) . . ?
C55 C45 C65A 47.6(13) . . ?
C65 C45 C65A 67.2(14) . . ?
C15 C45 C65A 109.1(7) . . ?
C55A C45 C75 67(2) . . ?
C75A C45 C75 46.1(18) . . ?
C55 C45 C75 108.8(5) . . ?
C65 C45 C75 107.4(5) . . ?
C15 C45 C75 109.9(4) . . ?
C65A C45 C75 139.9(8) . . ?
C17 C47 C77 110.7(3) . . ?
C17 C47 C57 110.0(3) . . ?
C77 C47 C57 109.3(3) . . ?
C17 C47 C67 108.1(3) . . ?
C77 C47 C67 109.0(3) . . ?
C57 C47 C67 109.8(3) . . ?
C58A C48 C78 137.3(13) . . ?
C58A C48 C18 111.0(13) . . ?
C78 C48 C18 108.6(4) . . ?
C58A C48 C68 68.5(13) . . ?
C78 C48 C68 110.0(5) . . ?
C18 C48 C68 112.1(3) . . ?
C58A C48 C58 40.2(12) . . ?
C78 C48 C58 110.4(5) . . ?
C18 C48 C58 109.8(4) . . ?
C68 C48 C58 105.9(5) . . ?
C58A C48 C78A 110.2(15) . . ?
C78 C48 C78A 42.6(9) . . ?
C18 C48 C78A 105.4(10) . . ?
C68 C48 C78A 140.2(11) . . ?
C58 C48 C78A 72.3(10) . . ?
C58A C48 C68A 114.5(15) . . ?
C78 C48 C68A 67.9(9) . . ?
C18 C48 C68A 105.9(8) . . ?
C68 C48 C68A 47.8(9) . . ?
C58 C48 C68A 142.3(9) . . ?
C78A C48 C68A 109.5(13) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C54 H54A 109.5 . . ?
C44 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C44 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C57 H57A 109.5 . . ?
C47 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C47 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C41 C61 H61A 109.5 . . ?
C41 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C41 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C44 C64 H64A 109.5 . . ?
C44 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C44 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C47 C67 H67A 109.5 . . ?
C47 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C47 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C41 C71 H71A 109.5 . . ?
C41 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C41 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C44 C74 H74A 109.5 . . ?
C44 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C44 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C47 C77 H77A 109.5 . . ?
C47 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C47 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C31 C81 C91 108.5(3) . . ?
C31 C81 C101 109.2(3) . . ?
C91 C81 C101 107.6(3) . . ?
C31 C81 C111 112.1(3) . . ?
C91 C81 C111 107.2(3) . . ?
C101 C81 C111 112.1(3) . . ?
C10A C82 C9A 111(2) . . ?
C10A C82 C92 129.8(11) . . ?
C9A C82 C92 62.6(18) . . ?
C10A C82 C112 38.9(10) . . ?
C9A C82 C112 135.0(12) . . ?
C92 C82 C112 107.8(6) . . ?
C10A C82 C102 69.3(11) . . ?
C9A C82 C102 49(2) . . ?
C92 C82 C102 109.1(7) . . ?
C112 C82 C102 106.9(7) . . ?
C10A C82 C32 119.4(11) . . ?
C9A C82 C32 108.5(10) . . ?
C92 C82 C32 108.9(4) . . ?
C112 C82 C32 115.7(4) . . ?
C102 C82 C32 108.3(4) . . ?
C10A C82 C11A 104.1(15) . . ?
C9A C82 C11A 111.8(19) . . ?
C92 C82 C11A 50.1(14) . . ?
C112 C82 C11A 66.9(13) . . ?
C102 C82 C11A 148.2(11) . . ?
C32 C82 C11A 101.9(10) . . ?
C34 C84 C114 112.9(3) . . ?
C34 C84 C104 109.2(3) . . ?
C114 C84 C104 111.6(4) . . ?
C34 C84 C94 107.6(3) . . ?
C114 C84 C94 107.8(4) . . ?
C104 C84 C94 107.6(4) . . ?
C10B C85 C95 67.0(16) . . ?
C10B C85 C115 128.1(17) . . ?
C95 C85 C115 109.2(5) . . ?
C10B C85 C35 121.2(17) . . ?
C95 C85 C35 109.7(4) . . ?
C115 C85 C35 108.9(4) . . ?
C10B C85 C105 41.2(15) . . ?
C95 C85 C105 107.3(7) . . ?
C115 C85 C105 106.9(6) . . ?
C35 C85 C105 114.7(4) . . ?
C10B C85 C8B 113(2) . . ?
C95 C85 C8B 50(2) . . ?
C115 C85 C8B 66(2) . . ?
C35 C85 C8B 102.0(19) . . ?
C105 C85 C8B 142.6(19) . . ?
C10B C85 C9B 110(2) . . ?
C95 C85 C9B 144.4(18) . . ?
C115 C85 C9B 42.8(17) . . ?
C35 C85 C9B 101.9(18) . . ?
C105 C85 C9B 72.3(17) . . ?
C8B C85 C9B 108(3) . . ?
C37 C87 C107 112.4(3) . . ?
C37 C87 C117 108.8(3) . . ?
C107 C87 C117 112.2(4) . . ?
C37 C87 C97 107.4(3) . . ?
C107 C87 C97 107.0(4) . . ?
C117 C87 C97 108.9(4) . . ?
C8C C88 C98 40(2) . . ?
C8C C88 C108 71(2) . . ?
C98 C88 C108 109.5(6) . . ?
C8C C88 C118 132(2) . . ?
C98 C88 C118 107.2(5) . . ?
C108 C88 C118 107.7(5) . . ?
C8C C88 C38 118(2) . . ?
C98 C88 C38 114.2(4) . . ?
C108 C88 C38 110.1(3) . . ?
C118 C88 C38 107.9(4) . . ?
C8C C88 C10C 128(4) . . ?
C98 C88 C10C 147(3) . . ?
C108 C88 C10C 62(3) . . ?
C118 C88 C10C 54(3) . . ?
C38 C88 C10C 98(3) . . ?
C8C C88 C9C 104(3) . . ?
C98 C88 C9C 65(2) . . ?
C108 C88 C9C 148(2) . . ?
C118 C88 C9C 51(2) . . ?
C38 C88 C9C 100(2) . . ?
C10C C88 C9C 105(4) . . ?
C81 C91 H91A 109.5 . . ?
C81 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C81 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C84 C94 H94A 109.5 . . ?
C84 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C84 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C87 C97 H97A 109.5 . . ?
C87 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C87 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C81 C101 H10A 109.5 . . ?
C81 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C81 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C84 C104 H10D 109.5 . . ?
C84 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C84 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C87 C107 H10G 109.5 . . ?
C87 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C87 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C81 C111 H11A 109.5 . . ?
C81 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C81 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C84 C114 H11D 109.5 . . ?
C84 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C84 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C87 C117 H11G 109.5 . . ?
C87 C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C87 C117 H11I 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
N21 Li1 N22 87.9(2) . . ?
N21 Li1 S19 142.8(2) . . ?
N22 Li1 S19 129.3(2) . . ?
N21 Li1 S13 90.54(19) . . ?
N22 Li1 S13 91.68(18) . . ?
S19 Li1 S13 89.59(16) . . ?
N24 Li2 N25 88.2(2) . . ?
N24 Li2 S13 141.7(3) . . ?
N25 Li2 S13 130.1(3) . . ?
N24 Li2 S16 89.1(2) . . ?
N25 Li2 S16 91.9(2) . . ?
S13 Li2 S16 89.39(17) . . ?
N27 Li3 N28 87.6(2) . . ?
N27 Li3 S16 146.3(2) . . ?
N28 Li3 S16 126.1(2) . . ?
N27 Li3 S19 89.1(2) . . ?
N28 Li3 S19 92.08(19) . . ?
S16 Li3 S19 91.24(16) . . ?
C31 N11 N21 111.1(2) . . ?
C31 N11 C13 129.3(2) . . ?
N21 N11 C13 118.7(2) . . ?
C32 N12 N22 111.5(2) . . ?
C32 N12 C13 130.2(2) . . ?
N22 N12 C13 118.0(2) . . ?
C34 N14 N24 111.3(2) . . ?
C34 N14 C16 129.6(3) . . ?
N24 N14 C16 117.4(2) . . ?
C35 N15 N25 111.6(2) . . ?
C35 N15 C16 129.8(3) . . ?
N25 N15 C16 118.3(2) . . ?
C37 N17 N27 111.3(2) . . ?
C37 N17 C19 129.8(2) . . ?
N27 N17 C19 118.0(2) . . ?
N28 N18 C38 111.6(3) . . ?
N28 N18 C19 118.6(2) . . ?
C38 N18 C19 129.4(3) . . ?
C11 N21 N11 105.6(2) . . ?
C11 N21 Li1 136.8(2) . . ?
N11 N21 Li1 111.4(2) . . ?
C12 N22 N12 105.0(2) . . ?
C12 N22 Li1 135.0(2) . . ?
N12 N22 Li1 109.5(2) . . ?
C14 N24 N14 105.3(2) . . ?
C14 N24 Li2 137.1(3) . . ?
N14 N24 Li2 111.1(2) . . ?
C15 N25 N15 105.5(2) . . ?
C15 N25 Li2 135.0(3) . . ?
N15 N25 Li2 108.0(2) . . ?
C17 N27 N17 105.5(2) . . ?
C17 N27 Li3 136.7(2) . . ?
N17 N27 Li3 110.5(2) . . ?
C18 N28 N18 105.4(2) . . ?
C18 N28 Li3 135.0(3) . . ?
N18 N28 Li3 108.3(2) . . ?
C23 S13 Li2 103.18(16) . . ?
C23 S13 Li1 93.11(15) . . ?
Li2 S13 Li1 134.78(17) . . ?
C26 S16 Li3 104.78(17) . . ?
C26 S16 Li2 91.89(16) . . ?
Li3 S16 Li2 132.96(17) . . ?
C29 S19 Li1 108.66(16) . . ?
C29 S19 Li3 92.81(15) . . ?
Li1 S19 Li3 135.10(16) . . ?
C45 C55 H55A 109.5 . . ?
C45 C55 H55B 109.5 . . ?
C45 C55 H55C 109.5 . . ?
C45 C65 H65A 109.5 . . ?
C45 C65 H65B 109.5 . . ?
C45 C65 H65C 109.5 . . ?
C45 C75 H75A 109.5 . . ?
C45 C75 H75B 109.5 . . ?
C45 C75 H75C 109.5 . . ?
C45 C55A H55D 109.5 . . ?
C45 C55A H55E 109.5 . . ?
H55D C55A H55E 109.5 . . ?
C45 C55A H55F 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C45 C75A H75D 109.5 . . ?
C45 C75A H75E 109.5 . . ?
H75D C75A H75E 109.5 . . ?
C45 C75A H75F 109.5 . . ?
H75D C75A H75F 109.5 . . ?
H75E C75A H75F 109.5 . . ?
C45 C65A H65D 109.5 . . ?
C45 C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C45 C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C82 C11A H11P 109.5 . . ?
C82 C11A H11Q 109.5 . . ?
H11P C11A H11Q 109.5 . . ?
C82 C11A H11R 109.5 . . ?
H11P C11A H11R 109.5 . . ?
H11Q C11A H11R 109.5 . . ?
C82 C9A H9A1 109.5 . . ?
C82 C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C82 C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C82 C10A H10P 109.5 . . ?
C82 C10A H10Q 109.5 . . ?
H10P C10A H10Q 109.5 . . ?
C82 C10A H10R 109.5 . . ?
H10P C10A H10R 109.5 . . ?
H10Q C10A H10R 109.5 . . ?
C82 C92 H92A 109.5 . . ?
C82 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C82 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C82 C102 H10S 109.5 . . ?
C82 C102 H10T 109.5 . . ?
H10S C102 H10T 109.5 . . ?
C82 C102 H10U 109.5 . . ?
H10S C102 H10U 109.5 . . ?
H10T C102 H10U 109.5 . . ?
C82 C112 H11S 109.5 . . ?
C82 C112 H11T 109.5 . . ?
H11S C112 H11T 109.5 . . ?
C82 C112 H11U 109.5 . . ?
H11S C112 H11U 109.5 . . ?
H11T C112 H11U 109.5 . . ?
C42 C62A H62A 109.5 . . ?
C42 C62A H62B 109.5 . . ?
H62A C62A H62B 109.5 . . ?
C42 C62A H62C 109.5 . . ?
H62A C62A H62C 109.5 . . ?
H62B C62A H62C 109.5 . . ?
C42 C72A H72A 109.5 . . ?
C42 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C42 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C42 C52A H52A 109.5 . . ?
C42 C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C42 C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C42 C72 H72D 109.5 . . ?
C42 C72 H72E 109.5 . . ?
H72D C72 H72E 109.5 . . ?
C42 C72 H72F 109.5 . . ?
H72D C72 H72F 109.5 . . ?
H72E C72 H72F 109.5 . . ?
C42 C62 H62D 109.5 . . ?
C42 C62 H62E 109.5 . . ?
H62D C62 H62E 109.5 . . ?
C42 C62 H62F 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
C42 C52 H52D 109.5 . . ?
C42 C52 H52E 109.5 . . ?
H52D C52 H52E 109.5 . . ?
C42 C52 H52F 109.5 . . ?
H52D C52 H52F 109.5 . . ?
H52E C52 H52F 109.5 . . ?
C1S O1S C4S 95.5(10) . . ?
C3S C4S O1S 111.2(12) . . ?
C3S C4S H4S1 109.4 . . ?
O1S C4S H4S1 109.4 . . ?
C3S C4S H4S2 109.4 . . ?
O1S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 108.0 . . ?
C1S C2S C3S 100.0(10) . . ?
C1S C2S H2S1 111.8 . . ?
C3S C2S H2S1 111.8 . . ?
C1S C2S H2S2 111.8 . . ?
C3S C2S H2S2 111.8 . . ?
H2S1 C2S H2S2 109.5 . . ?
C4S C3S C2S 103.8(14) . . ?
C4S C3S H3S1 111.0 . . ?
C2S C3S H3S1 111.0 . . ?
C4S C3S H3S2 111.0 . . ?
C2S C3S H3S2 111.0 . . ?
H3S1 C3S H3S2 109.0 . . ?
O1S C1S C2S 114.0(12) . . ?
O1S C1S H1S1 108.8 . . ?
C2S C1S H1S1 108.8 . . ?
O1S C1S H1S2 108.8 . . ?
C2S C1S H1S2 108.8 . . ?
H1S1 C1S H1S2 107.7 . . ?
C13S C14S C14S 110.5(8) . 2 ?
C13S C14S H14A 109.5 . . ?
C14S C14S H14A 109.5 2 . ?
C13S C14S H14B 109.5 . . ?
C14S C14S H14B 109.5 2 . ?
H14A C14S H14B 108.1 . . ?
C14S C13S O4S 105.0(11) . . ?
C14S C13S H13A 110.8 . . ?
O4S C13S H13A 110.8 . . ?
C14S C13S H13B 110.8 . . ?
O4S C13S H13B 110.8 . . ?
H13A C13S H13B 108.8 . . ?
C13S O4S C13S 108.3(13) 2 . ?
C5S O2S C8S 100.136(5) . . ?
C6S C7S C8S 88.077(4) . . ?
C6S C7S H7S1 114.0 . . ?
C8S C7S H7S1 114.0 . . ?
C6S C7S H7S2 114.0 . . ?
C8S C7S H7S2 114.0 . . ?
H7S1 C7S H7S2 111.2 . . ?
O2S C5S C6S 102.280(6) . . ?
O2S C5S H5S1 111.3 . . ?
C6S C5S H5S1 111.3 . . ?
O2S C5S H5S2 111.3 . . ?
C6S C5S H5S2 111.3 . . ?
H5S1 C5S H5S2 109.2 . . ?
O2S C8S C7S 109.904(3) . . ?
O2S C8S H8S1 109.7 . . ?
C7S C8S H8S1 109.7 . . ?
O2S C8S H8S2 109.7 . . ?
C7S C8S H8S2 109.7 . . ?
H8S1 C8S H8S2 108.2 . . ?
C7S C6S C5S 98.385(5) . . ?
C7S C6S H6S1 112.1 . . ?
C5S C6S H6S1 112.1 . . ?
C7S C6S H6S2 112.1 . . ?
C5S C6S H6S2 112.1 . . ?
H6S1 C6S H6S2 109.7 . . ?
C9S O3S C12S 96.900(4) . . ?
O3S C9S C10S 102.982(4) . . ?
O3S C9S H9S1 111.2 . . ?
C10S C9S H9S1 111.2 . . ?
O3S C9S H9S2 111.2 . . ?
C10S C9S H9S2 111.2 . . ?
H9S1 C9S H9S2 109.1 . . ?
C11S C10S C9S 109.508(5) . . ?
C11S C10S H10V 109.8 . . ?
C9S C10S H10V 109.8 . . ?
C11S C10S H10W 109.8 . . ?
C9S C10S H10W 109.8 . . ?
H10V C10S H10W 108.2 . . ?
C12S C11S C10S 85.556(4) . . ?
C12S C11S H11V 114.4 . . ?
C10S C11S H11V 114.4 . . ?
C12S C11S H11W 114.4 . . ?
C10S C11S H11W 114.4 . . ?
H11V C11S H11W 111.5 . . ?
O3S C12S C11S 106.850(3) . . ?
O3S C12S H12A 110.4 . . ?
C11S C12S H12A 110.4 . . ?
O3S C12S H12B 110.4 . . ?
C11S C12S H12B 110.4 . . ?
H12A C12S H12B 108.6 . . ?
C15S O5S C18S 98.943(6) . . ?
O5S C18S C17S 104.607(5) . . ?
O5S C18S H18A 110.8 . . ?
C17S C18S H18A 110.8 . . ?
O5S C18S H18B 110.8 . . ?
C17S C18S H18B 110.8 . . ?
H18A C18S H18B 108.9 . . ?
O5S C15S C16S 98.228(9) . . ?
O5S C15S H15A 112.1 . . ?
C16S C15S H15A 112.1 . . ?
O5S C15S H15B 112.1 . . ?
C16S C15S H15B 112.1 . . ?
H15A C15S H15B 109.8 . . ?
C16S C17S C18S 89.454(2) . . ?
C16S C17S H17A 113.7 . . ?
C18S C17S H17A 113.7 . . ?
C16S C17S H17B 113.7 . . ?
C18S C17S H17B 113.7 . . ?
H17A C17S H17B 111.0 . . ?
C17S C16S C15S 93.311(3) . . ?
C17S C16S H16A 113.1 . . ?
C15S C16S H16A 113.0 . . ?
C17S C16S H16B 113.0 . . ?
C15S C16S H16B 113.0 . . ?
H16A C16S H16B 110.4 . . ?
C48 C68A H68A 109.5 . . ?
C48 C68A H68B 109.5 . . ?
H68A C68A H68B 109.5 . . ?
C48 C68A H68C 109.5 . . ?
H68A C68A H68C 109.5 . . ?
H68B C68A H68C 109.5 . . ?
C48 C58A H58A 109.5 . . ?
C48 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
C48 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C48 C78A H78A 109.5 . . ?
C48 C78A H78B 109.5 . . ?
H78A C78A H78B 109.5 . . ?
C48 C78A H78C 109.5 . . ?
H78A C78A H78C 109.5 . . ?
H78B C78A H78C 109.5 . . ?
C48 C78 H78D 109.5 . . ?
C48 C78 H78E 109.5 . . ?
H78D C78 H78E 109.5 . . ?
C48 C78 H78F 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C48 C68 H68D 109.5 . . ?
C48 C68 H68E 109.5 . . ?
H68D C68 H68E 109.5 . . ?
C48 C68 H68F 109.5 . . ?
H68D C68 H68F 109.5 . . ?
H68E C68 H68F 109.5 . . ?
C48 C58 H58D 109.5 . . ?
C48 C58 H58E 109.5 . . ?
H58D C58 H58E 109.5 . . ?
C48 C58 H58F 109.5 . . ?
H58D C58 H58F 109.5 . . ?
H58E C58 H58F 109.5 . . ?
C85 C8B H8B1 109.5 . . ?
C85 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C85 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C85 C9B H9B1 109.5 . . ?
C85 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C85 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C85 C10B H10J 109.5 . . ?
C85 C10B H10K 109.5 . . ?
H10J C10B H10K 109.5 . . ?
C85 C10B H10L 109.5 . . ?
H10J C10B H10L 109.5 . . ?
H10K C10B H10L 109.5 . . ?
C85 C115 H11J 109.5 . . ?
C85 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C85 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C85 C95 H95A 109.5 . . ?
C85 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C85 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C85 C105 H10$ 109.5 . . ?
C85 C105 H10 109.5 . . ?
H10$ C105 H10 109.5 . . ?
C85 C105 H10M 109.5 . . ?
H10$ C105 H10M 109.5 . . ?
H10 C105 H10M 109.5 . . ?
C88 C118 H11M 109.5 . . ?
C88 C118 H11N 109.5 . . ?
C88 C118 H11O 109.5 . . ?
C88 C108 H10N 109.5 . . ?
C88 C108 H10O 109.5 . . ?
C88 C108 H10$ 109.5 . . ?
C88 C98 H98A 109.5 . . ?
C88 C98 H98B 109.5 . . ?
C88 C98 H98C 109.5 . . ?
C88 C10C H10$ 109.5 . . ?
C88 C10C H10 109.5 . . ?
H10$ C10C H10 109.5 . . ?
C88 C10C H10M 109.5 . . ?
H10$ C10C H10M 109.5 . . ?
H10 C10C H10M 109.5 . . ?
C88 C8C H8C1 109.5 . . ?
C88 C8C H8C2 109.5 . . ?
H8C1 C8C H8C2 109.5 . . ?
C88 C8C H8C3 109.5 . . ?
H8C1 C8C H8C3 109.5 . . ?
H8C2 C8C H8C3 109.5 . . ?
C88 C9C H9C1 109.5 . . ?
C88 C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
C88 C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
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
C11 N21 1.322(3) . ?
C11 C21 1.399(4) . ?
C11 C41 1.511(4) . ?
C12 N22 1.326(4) . ?
C12 C22 1.389(4) . ?
C12 C42 1.515(4) . ?
C13 N11 1.443(3) . ?
C13 N12 1.472(3) . ?
C13 C23 1.542(4) . ?
C13 H13 0.9800 . ?
C14 N24 1.323(4) . ?
C14 C24 1.401(5) . ?
C14 C44 1.509(4) . ?
C15 N25 1.334(4) . ?
C15 C25 1.386(5) . ?
C15 C45 1.516(5) . ?
C16 N14 1.451(4) . ?
C16 N15 1.461(4) . ?
C16 C26 1.539(4) . ?
C16 H16 0.9800 . ?
C17 N27 1.317(4) . ?
C17 C27 1.410(4) . ?
C17 C47 1.508(4) . ?
C18 N28 1.329(4) . ?
C18 C28 1.390(5) . ?
C18 C48 1.508(5) . ?
C19 N17 1.449(4) . ?
C19 N18 1.467(4) . ?
C19 C29 1.550(4) . ?
C19 H19 0.9800 . ?
C21 C31 1.360(4) . ?
C21 H21 0.9300 . ?
C22 C32 1.357(4) . ?
C22 H22 0.9300 . ?
C23 S23 1.653(3) . ?
C23 S13 1.671(3) . ?
C24 C34 1.351(5) . ?
C24 H24 0.9300 . ?
C25 C35 1.363(5) . ?
C25 H25 0.9300 . ?
C26 S26 1.663(3) . ?
C26 S16 1.670(3) . ?
C27 C37 1.359(5) . ?
C27 H27 0.9300 . ?
C28 C38 1.361(5) . ?
C28 H28 0.9300 . ?
C29 S29 1.651(3) . ?
C29 S19 1.680(3) . ?
C31 N11 1.375(3) . ?
C31 C81 1.520(4) . ?
C32 N12 1.371(4) . ?
C32 C82 1.525(4) . ?
C34 N14 1.370(4) . ?
C34 C84 1.519(5) . ?
C35 N15 1.369(4) . ?
C35 C85 1.516(5) . ?
C37 N17 1.365(4) . ?
C37 C87 1.523(5) . ?
C38 N18 1.370(4) . ?
C38 C88 1.533(5) . ?
C41 C51 1.518(5) . ?
C41 C61 1.528(5) . ?
C41 C71 1.532(5) . ?
C42 C72A 1.49(3) . ?
C42 C52A 1.49(3) . ?
C42 C72 1.506(7) . ?
C42 C52 1.509(7) . ?
C42 C62 1.538(7) . ?
C42 C62A 1.57(3) . ?
C44 C54 1.523(5) . ?
C44 C64 1.526(5) . ?
C44 C74 1.532(5) . ?
C45 C55A 1.49(3) . ?
C45 C75A 1.51(2) . ?
C45 C55 1.514(7) . ?
C45 C65 1.515(8) . ?
C45 C65A 1.53(2) . ?
C45 C75 1.537(7) . ?
C47 C77 1.528(5) . ?
C47 C57 1.530(5) . ?
C47 C67 1.535(5) . ?
C48 C58A 1.35(3) . ?
C48 C78 1.506(7) . ?
C48 C68 1.528(7) . ?
C48 C58 1.544(8) . ?
C48 C78A 1.55(2) . ?
C48 C68A 1.57(2) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C81 C91 1.529(5) . ?
C81 C101 1.536(5) . ?
C81 C111 1.536(5) . ?
C82 C10A 1.40(3) . ?
C82 C9A 1.44(2) . ?
C82 C92 1.509(8) . ?
C82 C112 1.514(8) . ?
C82 C102 1.522(9) . ?
C82 C11A 1.56(2) . ?
C84 C114 1.534(6) . ?
C84 C104 1.537(5) . ?
C84 C94 1.550(6) . ?
C85 C10B 1.34(4) . ?
C85 C95 1.486(7) . ?
C85 C115 1.513(7) . ?
C85 C105 1.523(8) . ?
C85 C8B 1.55(5) . ?
C85 C9B 1.65(4) . ?
C87 C107 1.534(6) . ?
C87 C117 1.534(6) . ?
C87 C97 1.543(6) . ?
C88 C8C 1.47(5) . ?
C88 C98 1.503(8) . ?
C88 C108 1.510(6) . ?
C88 C118 1.522(7) . ?
C88 C10C 1.56(8) . ?
C88 C9C 1.63(6) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C107 H10I 0.9600 . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C114 H11D 0.9600 . ?
C114 H11E 0.9600 . ?
C114 H11F 0.9600 . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
Li1 N21 2.077(5) . ?
Li1 N22 2.130(5) . ?
Li1 S19 2.539(5) . ?
Li1 S13 2.580(5) . ?
Li2 N24 2.073(6) . ?
Li2 N25 2.144(6) . ?
Li2 S13 2.535(5) . ?
Li2 S16 2.620(6) . ?
Li3 N27 2.109(6) . ?
Li3 N28 2.144(5) . ?
Li3 S16 2.535(5) . ?
Li3 S19 2.606(5) . ?
N11 N21 1.379(3) . ?
N12 N22 1.372(3) . ?
N14 N24 1.375(3) . ?
N15 N25 1.372(3) . ?
N17 N27 1.380(3) . ?
N18 N28 1.366(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C55A H55D 0.9600 . ?
C55A H55E 0.9600 . ?
C55A H55F 0.9600 . ?
C75A H75D 0.9600 . ?
C75A H75E 0.9600 . ?
C75A H75F 0.9600 . ?
C65A H65D 0.9600 . ?
C65A H65E 0.9600 . ?
C65A H65F 0.9600 . ?
C11A H11P 0.9600 . ?
C11A H11Q 0.9600 . ?
C11A H11R 0.9600 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C10A H10P 0.9600 . ?
C10A H10Q 0.9600 . ?
C10A H10R 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C102 H10S 0.9600 . ?
C102 H10T 0.9600 . ?
C102 H10U 0.9600 . ?
C112 H11S 0.9600 . ?
C112 H11T 0.9600 . ?
C112 H11U 0.9600 . ?
C62A H62A 0.9600 . ?
C62A H62B 0.9600 . ?
C62A H62C 0.9600 . ?
C72A H72A 0.9600 . ?
C72A H72B 0.9600 . ?
C72A H72C 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C72 H72D 0.9600 . ?
C72 H72E 0.9600 . ?
C72 H72F 0.9600 . ?
C62 H62D 0.9600 . ?
C62 H62E 0.9600 . ?
C62 H62F 0.9600 . ?
C52 H52D 0.9600 . ?
C52 H52E 0.9600 . ?
C52 H52F 0.9600 . ?
O1S C1S 1.375(11) . ?
O1S C4S 1.470(14) . ?
C4S C3S 1.374(15) . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C2S C1S 1.430(15) . ?
C2S C3S 1.531(17) . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C3S H3S1 0.9700 . ?
C3S H3S2 0.9700 . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C14S C13S 1.293(13) . ?
C14S C14S 1.43(2) 2 ?
C14S H14A 0.9700 . ?
C14S H14B 0.9700 . ?
C13S O4S 1.443(11) . ?
C13S H13A 0.9700 . ?
C13S H13B 0.9700 . ?
O4S C13S 1.443(11) 2 ?
O2S C5S 1.44014(16) . ?
O2S C8S 1.47739(12) . ?
C7S C6S 1.5061 . ?
C7S C8S 1.56827(19) . ?
C7S H7S1 0.9700 . ?
C7S H7S2 0.9700 . ?
C5S C6S 1.5101 . ?
C5S H5S1 0.9700 . ?
C5S H5S2 0.9700 . ?
C8S H8S1 0.9700 . ?
C8S H8S2 0.9700 . ?
C6S H6S1 0.9700 . ?
C6S H6S2 0.9700 . ?
O3S C9S 1.4713 . ?
O3S C12S 1.5073 . ?
C9S C10S 1.5743 . ?
C9S H9S1 0.9700 . ?
C9S H9S2 0.9700 . ?
C10S C11S 1.5459 . ?
C10S H10V 0.9700 . ?
C10S H10W 0.9700 . ?
C11S C12S 1.5381 . ?
C11S H11V 0.9700 . ?
C11S H11W 0.9700 . ?
C12S H12A 0.9700 . ?
C12S H12B 0.9700 . ?
O5S C15S 1.4892 . ?
O5S C18S 1.5671 . ?
C18S C17S 1.6553 . ?
C18S H18A 0.9700 . ?
C18S H18B 0.9700 . ?
C15S C16S 1.54695(15) . ?
C15S H15A 0.9700 . ?
C15S H15B 0.9700 . ?
C17S C16S 1.50527(11) . ?
C17S H17A 0.9700 . ?
C17S H17B 0.9700 . ?
C16S H16A 0.9700 . ?
C16S H16B 0.9700 . ?
C68A H68A 0.9600 . ?
C68A H68B 0.9600 . ?
C68A H68C 0.9600 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C78A H78A 0.9600 . ?
C78A H78B 0.9600 . ?
C78A H78C 0.9600 . ?
C78 H78D 0.9600 . ?
C78 H78E 0.9600 . ?
C78 H78F 0.9600 . ?
C68 H68D 0.9600 . ?
C68 H68E 0.9600 . ?
C68 H68F 0.9600 . ?
C58 H58D 0.9600 . ?
C58 H58E 0.9600 . ?
C58 H58F 0.9600 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C10B H10J 0.9600 . ?
C10B H10K 0.9600 . ?
C10B H10L 0.9600 . ?
C115 H11J 0.9600 . ?
C115 H11K 0.9600 . ?
C115 H11L 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C105 H10$ 0.9600 . ?
C105 H10 0.9600 . ?
C105 H10M 0.9600 . ?
C118 H11M 0.9600 . ?
C118 H11N 0.9600 . ?
C118 H11O 0.9600 . ?
C108 H10N 0.9600 . ?
C108 H10O 0.9600 . ?
C108 H10$ 0.9600 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C10C H10$ 0.9600 . ?
C10C H10 0.9600 . ?
C10C H10M 0.9600 . ?
C8C H8C1 0.9600 . ?
C8C H8C2 0.9600 . ?
C8C H8C3 0.9600 . ?
C9C H9C1 0.9600 . ?
C9C H9C2 0.9600 . ?
C9C H9C3 0.9600 . ?
