#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:41:25 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224547 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/89/7048934.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_7048934
loop_
_publ_author_name
'Wang, Yuzhong'
'Xie, Yaoming'
'Wei, Pingrong'
'Schaefer, Henry F.'
'Robinson, Gregory H.'
_publ_section_title
;
 Redox chemistry of an anionic dithiolene radical.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3543
_journal_page_last               3546
_journal_paper_doi               10.1039/c8dt04989k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C90 H140 K2 Li2 N4 O9 S6'
_chemical_formula_weight         1706.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-24 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.110(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5227(9)
_cell_length_b                   29.009(2)
_cell_length_c                   13.0842(9)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.43
_cell_volume                     4705.6(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            140881
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.108
_diffrn_source                   Imus
_exptl_absorpt_coefficient_mu    0.289
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_description       plate
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         9268
_refine_ls_number_restraints     537
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0928P)²+9.9471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6664
_reflns_number_total             9268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04989k2.cif
_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 7048932--7048934.cif.'
_cod_original_cell_volume        4705.5(6)
_cod_database_code               7048934
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.931
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.22726(8) 0.40030(3) 0.14225(8) 0.0411(3) Uani 1 1 d D . . . .
S1 S 0.51226(9) 0.26384(3) 0.46603(8) 0.0362(3) Uani 1 1 d . . . . .
S2 S 0.60212(8) 0.44712(3) 0.54692(8) 0.0314(3) Uani 1 1 d . . . . .
S3 S 0.40678(10) 0.43686(3) 0.31623(9) 0.0407(3) Uani 1 1 d . . . . .
N1 N 0.5689(2) 0.35315(9) 0.5182(2) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.4525(2) 0.34734(9) 0.3810(2) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.5126(3) 0.32226(11) 0.4548(3) 0.0203(7) Uani 1 1 d . . . . .
C2 C 0.5435(3) 0.39878(12) 0.4844(3) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.4695(3) 0.39483(12) 0.3975(3) 0.0235(8) Uani 1 1 d . . . . .
C4 C 0.3759(3) 0.32778(11) 0.3013(3) 0.0193(7) Uani 1 1 d . . . . .
C5 C 0.2725(3) 0.31833(12) 0.3237(3) 0.0259(8) Uani 1 1 d . . . . .
C6 C 0.1995(3) 0.29832(13) 0.2448(3) 0.0313(9) Uani 1 1 d . . . . .
H6 H 0.1280 0.2918 0.2568 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2300(3) 0.28806(13) 0.1504(3) 0.0330(9) Uani 1 1 d . . . . .
H7 H 0.1803 0.2738 0.0985 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3326(3) 0.29849(13) 0.1310(3) 0.0308(9) Uani 1 1 d . . . . .
H8 H 0.3521 0.2917 0.0650 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4082(3) 0.31864(12) 0.2055(3) 0.0235(8) Uani 1 1 d . . . . .
C10 C 0.5214(3) 0.32898(15) 0.1848(3) 0.0342(9) Uani 1 1 d . . . . .
H10 H 0.5556 0.3497 0.2412 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5878(5) 0.2850(2) 0.1891(6) 0.0747(19) Uani 1 1 d . . . . .
H11A H 0.6610 0.2923 0.1756 0.112 Uiso 1 1 calc R U . . .
H11B H 0.5913 0.2710 0.2577 0.112 Uiso 1 1 calc R U . . .
H11C H 0.5541 0.2633 0.1368 0.112 Uiso 1 1 calc R U . . .
C12 C 0.5226(5) 0.3539(3) 0.0833(5) 0.092(3) Uani 1 1 d . . . . .
H12A H 0.5973 0.3599 0.0730 0.138 Uiso 1 1 calc R U . . .
H12B H 0.4874 0.3347 0.0267 0.138 Uiso 1 1 calc R U . . .
H12C H 0.4837 0.3832 0.0845 0.138 Uiso 1 1 calc R U . . .
C13 C 0.2384(3) 0.32902(15) 0.4274(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.3029 0.3417 0.4724 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2031(5) 0.28613(19) 0.4800(4) 0.0640(16) Uani 1 1 d . . . . .
H14A H 0.1818 0.2946 0.5468 0.096 Uiso 1 1 calc R U . . .
H14B H 0.1418 0.2720 0.4364 0.096 Uiso 1 1 calc R U . . .
H14C H 0.2631 0.2641 0.4908 0.096 Uiso 1 1 calc R U . . .
C15 C 0.1521(5) 0.3663(2) 0.4163(5) 0.0636(15) Uani 1 1 d . . . . .
H15A H 0.1308 0.3729 0.4840 0.095 Uiso 1 1 calc R U . . .
H15B H 0.1808 0.3944 0.3886 0.095 Uiso 1 1 calc R U . . .
H15C H 0.0892 0.3557 0.3691 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6472(3) 0.34042(11) 0.6048(3) 0.0224(8) Uani 1 1 d . . . . .
C17 C 0.6131(3) 0.33301(13) 0.7001(3) 0.0277(8) Uani 1 1 d . . . . .
C18 C 0.6905(4) 0.32018(14) 0.7824(3) 0.0347(10) Uani 1 1 d . . . . .
H18 H 0.6698 0.3154 0.8487 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7970(3) 0.31436(13) 0.7687(3) 0.0339(10) Uani 1 1 d . . . . .
H19 H 0.8486 0.3051 0.8253 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8290(3) 0.32180(12) 0.6740(3) 0.0308(9) Uani 1 1 d . . . . .
H20 H 0.9026 0.3176 0.6659 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7551(3) 0.33548(12) 0.5896(3) 0.0265(8) Uani 1 1 d . . . . .
C22 C 0.7909(3) 0.34398(14) 0.4855(3) 0.0326(9) Uani 1 1 d . . . . .
H22 H 0.7270 0.3554 0.4377 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8777(4) 0.38166(17) 0.4939(4) 0.0526(13) Uani 1 1 d . . . . .
H23A H 0.9000 0.3868 0.4260 0.079 Uiso 1 1 calc R U . . .
H23B H 0.8483 0.4103 0.5181 0.079 Uiso 1 1 calc R U . . .
H23C H 0.9401 0.3719 0.5429 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8299(4) 0.30001(16) 0.4395(4) 0.0477(12) Uani 1 1 d . . . . .
H24A H 0.8523 0.3069 0.3723 0.071 Uiso 1 1 calc R U . . .
H24B H 0.8912 0.2875 0.4860 0.071 Uiso 1 1 calc R U . . .
H24C H 0.7713 0.2773 0.4305 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4962(4) 0.33814(15) 0.7151(3) 0.0382(10) Uani 1 1 d . . . . .
H25 H 0.4541 0.3453 0.6462 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4804(5) 0.37788(17) 0.7867(4) 0.0524(13) Uani 1 1 d . . . . .
H26A H 0.4039 0.3802 0.7946 0.079 Uiso 1 1 calc R U . . .
H26B H 0.5232 0.3725 0.8543 0.079 Uiso 1 1 calc R U . . .
H26C H 0.5038 0.4066 0.7574 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4520(4) 0.29268(18) 0.7531(4) 0.0504(12) Uani 1 1 d . . . . .
H27A H 0.3763 0.2968 0.7622 0.076 Uiso 1 1 calc R U . . .
H27B H 0.4576 0.2684 0.7020 0.076 Uiso 1 1 calc R U . . .
H27C H 0.4942 0.2839 0.8191 0.076 Uiso 1 1 calc R U . . .
O1 O 0.184(2) 0.3786(6) -0.0610(7) 0.064(5) Uani 0.57(2) 1 d D U P A 1
C28 C 0.197(2) 0.3371(5) -0.1234(13) 0.053(4) Uani 0.57(2) 1 d D U P A 1
H28A H 0.2737 0.3284 -0.1176 0.063 Uiso 0.57(2) 1 calc R U P A 1
H28B H 0.1565 0.3110 -0.0981 0.063 Uiso 0.57(2) 1 calc R U P A 1
C29 C 0.1548(14) 0.3470(5) -0.2293(10) 0.055(4) Uani 0.57(2) 1 d D U P A 1
H29A H 0.1145 0.3203 -0.2625 0.066 Uiso 0.57(2) 1 calc R U P A 1
H29B H 0.2136 0.3552 -0.2692 0.066 Uiso 0.57(2) 1 calc R U P A 1
C30 C 0.0828(12) 0.3865(5) -0.2210(11) 0.064(3) Uani 0.57(2) 1 d D U P A 1
H30A H 0.0840 0.4075 -0.2805 0.077 Uiso 0.57(2) 1 calc R U P A 1
H30B H 0.0078 0.3757 -0.2209 0.077 Uiso 0.57(2) 1 calc R U P A 1
C31 C 0.1217(18) 0.4112(4) -0.1223(11) 0.073(4) Uani 0.57(2) 1 d D U P A 1
H31A H 0.1658 0.4383 -0.1353 0.088 Uiso 0.57(2) 1 calc R U P A 1
H31B H 0.0602 0.4216 -0.0883 0.088 Uiso 0.57(2) 1 calc R U P A 1
O1' O 0.212(2) 0.3793(6) -0.0612(9) 0.049(4) Uani 0.43(2) 1 d D U P A 2
C28' C 0.195(2) 0.3331(6) -0.1046(18) 0.048(5) Uani 0.43(2) 1 d D U P A 2
H28C H 0.2657 0.3184 -0.1104 0.058 Uiso 0.43(2) 1 calc R U P A 2
H28D H 0.1567 0.3136 -0.0595 0.058 Uiso 0.43(2) 1 calc R U P A 2
C29' C 0.133(3) 0.3375(7) -0.2051(18) 0.077(6) Uani 0.43(2) 1 d D U P A 2
H29C H 0.0606 0.3233 -0.2057 0.092 Uiso 0.43(2) 1 calc R U P A 2
H29D H 0.1695 0.3221 -0.2579 0.092 Uiso 0.43(2) 1 calc R U P A 2
C30' C 0.1222(17) 0.3866(7) -0.2259(13) 0.100(7) Uani 0.43(2) 1 d D U P A 2
H30C H 0.1518 0.3941 -0.2903 0.120 Uiso 0.43(2) 1 calc R U P A 2
H30D H 0.0452 0.3955 -0.2351 0.120 Uiso 0.43(2) 1 calc R U P A 2
C31' C 0.182(2) 0.4121(5) -0.1383(14) 0.061(4) Uani 0.43(2) 1 d D U P A 2
H31C H 0.2467 0.4271 -0.1591 0.073 Uiso 0.43(2) 1 calc R U P A 2
H31D H 0.1357 0.4361 -0.1135 0.073 Uiso 0.43(2) 1 calc R U P A 2
O2 O 0.0111(8) 0.3800(6) 0.1287(17) 0.061(5) Uani 0.47(2) 1 d D U P A 1
C32 C -0.0380(14) 0.3409(8) 0.077(2) 0.082(6) Uani 0.47(2) 1 d D U P A 1
H32A H -0.0181 0.3127 0.1185 0.098 Uiso 0.47(2) 1 calc R U P A 1
H32B H -0.0136 0.3373 0.0091 0.098 Uiso 0.47(2) 1 calc R U P A 1
C33 C -0.1571(10) 0.3479(6) 0.0646(12) 0.056(4) Uani 0.47(2) 1 d D U P A 1
H33A H -0.1836 0.3663 0.0025 0.068 Uiso 0.47(2) 1 calc R U P A 1
H33B H -0.1971 0.3184 0.0633 0.068 Uiso 0.47(2) 1 calc R U P A 1
C34 C -0.1609(17) 0.3758(8) 0.1684(16) 0.081(6) Uani 0.47(2) 1 d D U P A 1
H34A H -0.2272 0.3947 0.1646 0.098 Uiso 0.47(2) 1 calc R U P A 1
H34B H -0.1565 0.3549 0.2287 0.098 Uiso 0.47(2) 1 calc R U P A 1
C35 C -0.0650(17) 0.4046(9) 0.173(2) 0.053(5) Uani 0.47(2) 1 d D U P A 1
H35A H -0.0825 0.4337 0.1347 0.064 Uiso 0.47(2) 1 calc R U P A 1
H35B H -0.0370 0.4122 0.2455 0.064 Uiso 0.47(2) 1 calc R U P A 1
O2' O 0.0067(7) 0.3912(5) 0.1008(12) 0.040(3) Uani 0.53(2) 1 d D U P A 2
C32' C -0.0426(12) 0.3519(5) 0.0502(14) 0.051(4) Uani 0.53(2) 1 d D U P A 2
H32C H 0.0104 0.3267 0.0489 0.061 Uiso 0.53(2) 1 calc R U P A 2
H32D H -0.0737 0.3595 -0.0217 0.061 Uiso 0.53(2) 1 calc R U P A 2
C33' C -0.1298(15) 0.3382(5) 0.1123(19) 0.077(5) Uani 0.53(2) 1 d D U P A 2
H33C H -0.1881 0.3204 0.0710 0.093 Uiso 0.53(2) 1 calc R U P A 2
H33D H -0.1011 0.3207 0.1751 0.093 Uiso 0.53(2) 1 calc R U P A 2
C34' C -0.1675(13) 0.3890(5) 0.1383(17) 0.067(5) Uani 0.53(2) 1 d D U P A 2
H34C H -0.2137 0.4031 0.0788 0.080 Uiso 0.53(2) 1 calc R U P A 2
H34D H -0.2063 0.3892 0.1993 0.080 Uiso 0.53(2) 1 calc R U P A 2
C35' C -0.0629(15) 0.4123(7) 0.160(2) 0.050(4) Uani 0.53(2) 1 d D U P A 2
H35C H -0.0707 0.4454 0.1420 0.060 Uiso 0.53(2) 1 calc R U P A 2
H35D H -0.0342 0.4097 0.2342 0.060 Uiso 0.53(2) 1 calc R U P A 2
O3 O 0.1387(12) 0.4815(3) 0.1828(11) 0.072(4) Uani 0.470(9) 1 d D U P A 1
C36 C 0.0934(15) 0.5132(4) 0.1036(12) 0.100(5) Uani 0.470(9) 1 d D U P A 1
H36A H 0.0138 0.5142 0.0995 0.120 Uiso 0.470(9) 1 calc R U P A 1
H36B H 0.1117 0.5035 0.0356 0.120 Uiso 0.470(9) 1 calc R U P A 1
C37 C 0.1401(17) 0.5593(5) 0.1320(14) 0.114(5) Uani 0.470(9) 1 d D U P A 1
H37A H 0.2074 0.5645 0.1018 0.137 Uiso 0.470(9) 1 calc R U P A 1
H37B H 0.0882 0.5843 0.1091 0.137 Uiso 0.470(9) 1 calc R U P A 1
C38 C 0.161(2) 0.5567(6) 0.2419(16) 0.120(7) Uani 0.470(9) 1 d D U P A 1
H38A H 0.1069 0.5750 0.2723 0.144 Uiso 0.470(9) 1 calc R U P A 1
H38B H 0.2333 0.5696 0.2665 0.144 Uiso 0.470(9) 1 calc R U P A 1
C39 C 0.1564(18) 0.5079(5) 0.2752(12) 0.073(4) Uani 0.470(9) 1 d D U P A 1
H39A H 0.0968 0.5033 0.3164 0.087 Uiso 0.470(9) 1 calc R U P A 1
H39B H 0.2250 0.4988 0.3175 0.087 Uiso 0.470(9) 1 calc R U P A 1
O3' O 0.1579(12) 0.4862(3) 0.1346(9) 0.068(3) Uani 0.530(9) 1 d D U P A 2
C36' C 0.2183(14) 0.5134(4) 0.0764(9) 0.092(4) Uani 0.530(9) 1 d D U P A 2
H36C H 0.1712 0.5281 0.0183 0.111 Uiso 0.530(9) 1 calc R U P A 2
H36D H 0.2732 0.4946 0.0482 0.111 Uiso 0.530(9) 1 calc R U P A 2
C37' C 0.2723(10) 0.5500(4) 0.1503(9) 0.073(3) Uani 0.530(9) 1 d D U P A 2
H37C H 0.3405 0.5385 0.1896 0.088 Uiso 0.530(9) 1 calc R U P A 2
H37D H 0.2869 0.5785 0.1133 0.088 Uiso 0.530(9) 1 calc R U P A 2
C38' C 0.1934(18) 0.5569(5) 0.2144(12) 0.068(4) Uani 0.530(9) 1 d D U P A 2
H38C H 0.1369 0.5782 0.1816 0.082 Uiso 0.530(9) 1 calc R U P A 2
H38D H 0.2257 0.5700 0.2816 0.082 Uiso 0.530(9) 1 calc R U P A 2
C39' C 0.1472(15) 0.5104(5) 0.2288(12) 0.069(4) Uani 0.530(9) 1 d D U P A 2
H39C H 0.0705 0.5127 0.2389 0.082 Uiso 0.530(9) 1 calc R U P A 2
H39D H 0.1878 0.4945 0.2891 0.082 Uiso 0.530(9) 1 calc R U P A 2
Li1 Li 0.4791(7) 0.5029(2) 0.6026(6) 0.0435(18) Uani 1 1 d . . . . .
O4 O 0.3500(3) 0.48358(11) 0.6603(2) 0.0520(9) Uani 1 1 d . . . . .
C40 C 0.2833(4) 0.45361(16) 0.5892(4) 0.0519(12) Uani 1 1 d . . . . .
H40A H 0.2729 0.4235 0.6220 0.062 Uiso 1 1 calc R U . . .
H40B H 0.3172 0.4483 0.5263 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1768(5) 0.47812(19) 0.5625(5) 0.0605(14) Uani 1 1 d . . . . .
H41A H 0.1766 0.4978 0.5007 0.073 Uiso 1 1 calc R U . . .
H41B H 0.1164 0.4559 0.5500 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1696(5) 0.50691(18) 0.6582(5) 0.0683(18) Uani 1 1 d . . . . .
H42A H 0.1220 0.5340 0.6421 0.082 Uiso 1 1 calc R U . . .
H42B H 0.1429 0.4884 0.7130 0.082 Uiso 1 1 calc R U . . .
C43 C 0.2832(6) 0.52107(19) 0.6888(4) 0.0676(17) Uani 1 1 d . . . . .
H43A H 0.2985 0.5498 0.6526 0.081 Uiso 1 1 calc R U . . .
H43B H 0.2976 0.5266 0.7642 0.081 Uiso 1 1 calc R U . . .
O5 O 0.6654(7) 0.5272(3) -0.0314(6) 0.073(2) Uiso 0.5 1 d D . P B -1
C44 C 0.6058(11) 0.4903(5) -0.0847(11) 0.086(4) Uiso 0.5 1 d D . P B -1
H44A H 0.6498 0.4618 -0.0781 0.103 Uiso 0.5 1 calc R U P B -1
H44B H 0.5891 0.4980 -0.1590 0.103 Uiso 0.5 1 calc R U P B -1
C45 C 0.4972(13) 0.4820(7) -0.0384(15) 0.100(6) Uiso 0.5 1 d D . P B -1
H45A H 0.4360 0.4975 -0.0810 0.120 Uiso 0.5 1 calc R U P B -1
H45B H 0.4813 0.4486 -0.0354 0.120 Uiso 0.5 1 calc R U P B -1
C46 C 0.5164(15) 0.5024(8) 0.0686(16) 0.114(7) Uiso 0.5 1 d D . P B -1
H46A H 0.4531 0.5199 0.0847 0.137 Uiso 0.5 1 calc R U P B -1
H46B H 0.5360 0.4785 0.1221 0.137 Uiso 0.5 1 calc R U P B -1
C47 C 0.6167(13) 0.5357(6) 0.0564(12) 0.107(5) Uiso 0.5 1 d D . P B -1
H47A H 0.5913 0.5681 0.0542 0.128 Uiso 0.5 1 calc R U P B -1
H47B H 0.6716 0.5323 0.1182 0.128 Uiso 0.5 1 calc R U P B -1
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'
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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
O1 K1 O3 111.5(5) . .
O1 K1 O2 80.2(7) . .
O3 K1 O2 76.7(5) . .
O3' K1 O1' 101.4(5) . .
O3' K1 O2' 76.5(4) . .
O1' K1 O2' 81.6(7) . .
O3' K1 S3 84.7(3) . .
O1 K1 S3 144.1(6) . .
O3 K1 S3 80.5(3) . .
O2 K1 S3 135.6(5) . .
O1' K1 S3 136.9(7) . .
O2' K1 S3 140.3(3) . .
O3' K1 C8 172.8(3) . .
O1 K1 C8 76.7(4) . .
O3 K1 C8 171.0(3) . .
O2 K1 C8 101.8(4) . .
O1' K1 C8 74.0(4) . .
O2' K1 C8 107.9(3) . .
S3 K1 C8 94.93(7) . .
O3' K1 C7 161.4(3) . .
O1 K1 C7 78.4(4) . .
O3 K1 C7 150.7(3) . .
O2 K1 C7 78.1(4) . .
O1' K1 C7 78.8(4) . .
O2' K1 C7 85.2(3) . .
S3 K1 C7 108.04(7) . .
C8 K1 C7 24.45(10) . .
O3' K1 C6 144.4(3) . .
O1 K1 C6 100.0(4) . .
O3 K1 C6 129.6(3) . .
O2 K1 C6 71.0(4) . .
O1' K1 C6 101.6(5) . .
O2' K1 C6 80.4(3) . .
S3 K1 C6 96.53(7) . .
C8 K1 C6 42.85(11) . .
C7 K1 C6 24.28(10) . .
O3' K1 C9 154.0(3) . .
O1 K1 C9 96.5(4) . .
O3 K1 C9 150.1(3) . .
O2 K1 C9 119.8(4) . .
O1' K1 C9 92.1(5) . .
O2' K1 C9 127.9(3) . .
S3 K1 C9 70.47(7) . .
C8 K1 C9 24.47(9) . .
C7 K1 C9 43.19(9) . .
C6 K1 C9 50.23(10) . .
O3' K1 C4 140.5(3) . .
O1 K1 C4 118.8(4) . .
O3 K1 C4 129.7(3) . .
O2 K1 C4 111.2(4) . .
O1' K1 C4 115.3(4) . .
O2' K1 C4 121.2(3) . .
S3 K1 C4 58.85(6) . .
C8 K1 C4 42.28(9) . .
C7 K1 C4 49.23(9) . .
C6 K1 C4 42.24(9) . .
C9 K1 C4 24.27(9) . .
C2 S2 Li1 116.0(2) . .
C2 S2 Li1 90.09(19) . 3_666
Li1 S2 Li1 69.2(3) . 3_666
C3 S3 Li1 92.9(2) . 3_666
C3 S3 K1 115.01(12) . .
Li1 S3 K1 151.89(17) 3_666 .
C1 N1 C2 110.7(3) . .
C1 N1 C16 123.5(3) . .
C2 N1 C16 125.7(3) . .
C1 N2 C3 111.1(3) . .
C1 N2 C4 123.8(3) . .
C3 N2 C4 125.0(3) . .
N2 C1 N1 105.8(3) . .
N2 C1 S1 126.2(3) . .
N1 C1 S1 128.0(3) . .
C3 C2 N1 106.1(3) . .
C3 C2 S2 130.7(3) . .
N1 C2 S2 123.2(3) . .
C2 C3 N2 106.3(3) . .
C2 C3 S3 130.4(3) . .
N2 C3 S3 123.3(3) . .
C9 C4 C5 123.1(3) . .
C9 C4 N2 118.7(3) . .
C5 C4 N2 118.2(3) . .
C9 C4 K1 76.46(19) . .
C5 C4 K1 78.6(2) . .
N2 C4 K1 117.52(19) . .
C6 C5 C4 117.1(4) . .
C6 C5 C13 120.5(3) . .
C4 C5 C13 122.4(3) . .
C6 C5 K1 75.2(2) . .
C4 C5 K1 77.4(2) . .
C13 C5 K1 116.7(2) . .
C5 C6 C7 120.9(4) . .
C5 C6 K1 80.4(2) . .
C7 C6 K1 76.6(2) . .
C6 C7 C8 120.2(4) . .
C6 C7 K1 79.1(2) . .
C8 C7 K1 77.3(2) . .
C9 C8 C7 121.6(4) . .
C9 C8 K1 80.0(2) . .
C7 C8 K1 78.2(2) . .
C8 C9 C4 117.1(3) . .
C8 C9 C10 121.5(4) . .
C4 C9 C10 121.4(3) . .
C8 C9 K1 75.6(2) . .
C4 C9 K1 79.27(19) . .
C10 C9 K1 116.2(2) . .
C9 C10 C11 110.5(4) . .
C9 C10 C12 112.2(4) . .
C11 C10 C12 111.1(5) . .
C5 C13 C15 110.3(4) . .
C5 C13 C14 112.1(4) . .
C15 C13 C14 112.2(4) . .
C17 C16 N1 118.9(3) . .
C17 C16 C21 122.5(3) . .
N1 C16 C21 118.6(3) . .
C18 C17 C16 117.7(4) . .
C18 C17 C25 120.5(4) . .
C16 C17 C25 121.8(3) . .
C17 C18 C19 120.8(4) . .
C18 C19 C20 120.6(4) . .
C21 C20 C19 120.9(4) . .
C20 C21 C16 117.5(4) . .
C20 C21 C22 120.8(4) . .
C16 C21 C22 121.7(3) . .
C21 C22 C24 111.9(3) . .
C21 C22 C23 110.4(4) . .
C24 C22 C23 111.2(4) . .
C17 C25 C27 110.9(3) . .
C17 C25 C26 111.6(4) . .
C27 C25 C26 111.6(4) . .
C31 O1 C28 109.1(8) . .
C31 O1 K1 114.9(9) . .
C28 O1 K1 135.2(9) . .
C29 C28 O1 108.5(9) . .
C28 C29 C30 103.2(10) . .
C31 C30 C29 107.9(9) . .
O1 C31 C30 104.9(9) . .
O1 C31 K1 44.0(6) . .
C30 C31 K1 146.3(8) . .
C31' O1' C28' 109.6(10) . .
C31' O1' K1 122.0(11) . .
C28' O1' K1 125.2(15) . .
C29' C28' O1' 107.7(11) . .
C28' C29' C30' 106.4(12) . .
C31' C30' C29' 108.9(11) . .
O1' C31' C30' 105.8(11) . .
C35 O2 C32 109.5(10) . .
C35 O2 K1 126.4(11) . .
C32 O2 K1 124.0(11) . .
O2 C32 C33 107.8(11) . .
C34 C33 C32 97.1(12) . .
C35 C34 C33 101.7(12) . .
O2 C35 C34 107.5(12) . .
C35' O2' C32' 110.4(9) . .
C35' O2' K1 122.7(11) . .
C32' O2' K1 122.0(9) . .
O2' C32' C33' 105.2(10) . .
C34' C33' C32' 97.5(11) . .
C35' C34' C33' 100.5(11) . .
O2' C35' C34' 107.8(10) . .
C36 O3 C39 105.5(9) . .
C36 O3 K1 123.3(9) . .
C39 O3 K1 128.3(10) . .
O3 C36 C37 107.1(11) . .
C38 C37 C36 102.3(12) . .
C37 C38 C39 109.8(12) . .
C38 C39 O3 105.7(12) . .
C36' O3' C39' 108.4(9) . .
C36' O3' K1 110.8(10) . .
C39' O3' K1 119.8(8) . .
O3' C36' C37' 105.9(9) . .
O3' C36' K1 46.7(7) . .
C37' C36' K1 121.0(9) . .
C38' C37' C36' 101.1(11) . .
C37' C38' C39' 105.4(11) . .
C38' C39' O3' 104.3(11) . .
O4 Li1 S2 121.3(3) . .
O4 Li1 S3 120.5(4) . 3_666
S2 Li1 S3 104.8(3) . 3_666
O4 Li1 S2 101.4(3) . 3_666
S2 Li1 S2 110.8(3) . 3_666
S3 Li1 S2 94.2(2) 3_666 3_666
O4 Li1 Li1 128.7(5) . 3_666
S2 Li1 Li1 57.3(3) . 3_666
S3 Li1 Li1 106.6(4) 3_666 3_666
S2 Li1 Li1 53.5(2) 3_666 3_666
C40 O4 C43 108.2(4) . .
C40 O4 Li1 110.9(3) . .
C43 O4 Li1 114.9(4) . .
O4 C40 C41 106.1(4) . .
C42 C41 C40 102.8(5) . .
C43 C42 C41 102.1(4) . .
O4 C43 C42 106.8(4) . .
C47 O5 C44 106.0(10) . .
O5 C44 C45 110.2(11) . .
C46 C45 C44 105.2(12) . .
C47 C46 C45 99.7(14) . .
O5 C47 C46 114.4(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O3' 2.637(9) .
K1 O1 2.712(9) .
K1 O3 2.689(9) .
K1 O2 2.752(10) .
K1 O1' 2.711(11) .
K1 O2' 2.751(9) .
K1 S3 3.1490(13) .
K1 C8 3.246(4) .
K1 C7 3.258(4) .
K1 C6 3.287(4) .
K1 C9 3.301(3) .
K1 C4 3.336(3) .
S1 C1 1.701(3) .
S2 C2 1.733(3) .
S2 Li1 2.416(8) .
S2 Li1 2.531(7) 3_666
S3 C3 1.732(4) .
S3 Li1 2.407(7) 3_666
N1 C1 1.351(4) .
N1 C2 1.417(4) .
N1 C16 1.438(4) .
N2 C1 1.350(4) .
N2 C3 1.406(4) .
N2 C4 1.430(4) .
C2 C3 1.366(5) .
C4 C9 1.396(5) .
C4 C5 1.395(5) .
C5 C6 1.404(5) .
C5 C13 1.511(6) .
C6 C7 1.377(6) .
C7 C8 1.377(6) .
C8 C9 1.389(5) .
C9 C10 1.511(6) .
C10 C11 1.520(7) .
C10 C12 1.514(7) .
C13 C15 1.521(7) .
C13 C14 1.517(7) .
C16 C17 1.391(5) .
C16 C21 1.400(5) .
C17 C18 1.394(5) .
C17 C25 1.511(6) .
C18 C19 1.381(6) .
C19 C20 1.371(6) .
C20 C21 1.396(5) .
C21 C22 1.512(6) .
C22 C24 1.520(6) .
C22 C23 1.534(6) .
C25 C27 1.539(7) .
C25 C26 1.516(6) .
O1 C31 1.405(12) .
O1 C28 1.475(12) .
C28 C29 1.439(12) .
C29 C30 1.472(14) .
C30 C31 1.497(12) .
O1' C31' 1.401(14) .
O1' C28' 1.459(13) .
C28' C29' 1.439(14) .
C29' C30' 1.453(16) .
C30' C31' 1.477(15) .
O2 C35 1.380(13) .
O2 C32 1.414(12) .
C32 C33 1.491(16) .
C33 C34 1.587(16) .
C34 C35 1.457(14) .
O2' C35' 1.386(12) .
O2' C32' 1.415(11) .
C32' C33' 1.503(15) .
C33' C34' 1.599(15) .
C34' C35' 1.466(13) .
O3 C36 1.441(16) .
O3 C39 1.422(14) .
C36 C37 1.486(17) .
C37 C38 1.43(2) .
C38 C39 1.484(16) .
O3' C36' 1.392(15) .
O3' C39' 1.439(14) .
C36' C37' 1.527(14) .
C37' C38' 1.398(19) .
C38' C39' 1.491(14) .
Li1 O4 1.960(9) .
Li1 S3 2.407(7) 3_666
Li1 S2 2.531(7) 3_666
Li1 Li1 2.812(16) 3_666
O4 C40 1.449(6) .
O4 C43 1.453(6) .
C40 C41 1.508(7) .
C41 C42 1.519(8) .
C42 C43 1.480(9) .
O5 C47 1.397(13) .
O5 C44 1.429(13) .
C44 C45 1.584(15) .
C45 C46 1.509(14) .
C46 C47 1.610(16) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C3 N2 C1 N1 -0.5(4) .
C4 N2 C1 N1 -176.2(3) .
C3 N2 C1 S1 177.5(3) .
C4 N2 C1 S1 1.7(5) .
C2 N1 C1 N2 0.3(4) .
C16 N1 C1 N2 -176.8(3) .
C2 N1 C1 S1 -177.5(3) .
C16 N1 C1 S1 5.3(5) .
C1 N1 C2 C3 -0.1(4) .
C16 N1 C2 C3 177.0(3) .
C1 N1 C2 S2 -179.2(3) .
C16 N1 C2 S2 -2.2(5) .
Li1 S2 C2 C3 57.5(5) .
Li1 S2 C2 C3 -9.3(4) 3_666
Li1 S2 C2 N1 -123.5(3) .
Li1 S2 C2 N1 169.7(4) 3_666
N1 C2 C3 N2 -0.2(4) .
S2 C2 C3 N2 178.9(3) .
N1 C2 C3 S3 -178.6(3) .
S2 C2 C3 S3 0.5(6) .
C1 N2 C3 C2 0.4(4) .
C4 N2 C3 C2 176.1(3) .
C1 N2 C3 S3 179.0(3) .
C4 N2 C3 S3 -5.4(5) .
Li1 S3 C3 C2 9.2(4) 3_666
K1 S3 C3 C2 -174.3(3) .
Li1 S3 C3 N2 -169.0(4) 3_666
K1 S3 C3 N2 7.5(4) .
C1 N2 C4 C9 -95.5(4) .
C3 N2 C4 C9 89.4(4) .
C1 N2 C4 C5 83.9(4) .
C3 N2 C4 C5 -91.2(4) .
C1 N2 C4 K1 175.4(3) .
C3 N2 C4 K1 0.3(4) .
C9 C4 C5 C6 0.6(5) .
N2 C4 C5 C6 -178.8(3) .
K1 C4 C5 C6 65.9(3) .
C9 C4 C5 C13 -179.2(3) .
N2 C4 C5 C13 1.5(5) .
K1 C4 C5 C13 -113.8(3) .
C9 C4 C5 K1 -65.4(3) .
N2 C4 C5 K1 115.2(3) .
C4 C5 C6 C7 0.9(5) .
C13 C5 C6 C7 -179.4(4) .
K1 C5 C6 C7 68.0(3) .
C4 C5 C6 K1 -67.1(3) .
C13 C5 C6 K1 112.6(3) .
C5 C6 C7 C8 -1.7(6) .
K1 C6 C7 C8 68.2(3) .
C5 C6 C7 K1 -69.9(3) .
C6 C7 C8 C9 1.1(6) .
K1 C7 C8 C9 70.3(3) .
C6 C7 C8 K1 -69.2(3) .
C7 C8 C9 C4 0.2(5) .
K1 C8 C9 C4 69.6(3) .
C7 C8 C9 C10 178.5(4) .
K1 C8 C9 C10 -112.1(3) .
C7 C8 C9 K1 -69.4(3) .
C5 C4 C9 C8 -1.1(5) .
N2 C4 C9 C8 178.3(3) .
K1 C4 C9 C8 -67.5(3) .
C5 C4 C9 C10 -179.4(3) .
N2 C4 C9 C10 0.0(5) .
K1 C4 C9 C10 114.2(3) .
C5 C4 C9 K1 66.4(3) .
N2 C4 C9 K1 -114.2(3) .
C8 C9 C10 C11 -75.9(5) .
C4 C9 C10 C11 102.3(5) .
K1 C9 C10 C11 -164.4(3) .
C8 C9 C10 C12 48.6(6) .
C4 C9 C10 C12 -133.2(5) .
K1 C9 C10 C12 -40.0(5) .
C6 C5 C13 C15 -65.7(5) .
C4 C5 C13 C15 114.0(4) .
K1 C5 C13 C15 22.3(4) .
C6 C5 C13 C14 60.1(5) .
C4 C5 C13 C14 -120.2(4) .
K1 C5 C13 C14 148.1(3) .
C1 N1 C16 C17 -88.6(4) .
C2 N1 C16 C17 94.7(4) .
C1 N1 C16 C21 90.8(4) .
C2 N1 C16 C21 -85.9(4) .
N1 C16 C17 C18 179.3(3) .
C21 C16 C17 C18 -0.1(5) .
N1 C16 C17 C25 -0.2(5) .
C21 C16 C17 C25 -179.5(4) .
C16 C17 C18 C19 -1.0(6) .
C25 C17 C18 C19 178.5(4) .
C17 C18 C19 C20 1.0(6) .
C18 C19 C20 C21 0.1(6) .
C19 C20 C21 C16 -1.2(5) .
C19 C20 C21 C22 179.6(3) .
C17 C16 C21 C20 1.1(5) .
N1 C16 C21 C20 -178.2(3) .
C17 C16 C21 C22 -179.6(3) .
N1 C16 C21 C22 1.1(5) .
C20 C21 C22 C24 65.6(5) .
C16 C21 C22 C24 -113.7(4) .
C20 C21 C22 C23 -58.9(5) .
C16 C21 C22 C23 121.9(4) .
C18 C17 C25 C27 -58.9(5) .
C16 C17 C25 C27 120.6(4) .
C18 C17 C25 C26 66.2(5) .
C16 C17 C25 C26 -114.3(4) .
C31 O1 C28 C29 9(3) .
K1 O1 C28 C29 178.1(17) .
O1 C28 C29 C30 -21(2) .
C28 C29 C30 C31 25.7(18) .
C28 O1 C31 C30 7(2) .
K1 O1 C31 C30 -164.4(12) .
C28 O1 C31 K1 172(3) .
C29 C30 C31 O1 -20.8(19) .
C29 C30 C31 K1 -41(2) .
C31' O1' C28' C29' -12(4) .
K1 O1' C28' C29' 147(2) .
O1' C28' C29' C30' 6(4) .
C28' C29' C30' C31' 2(3) .
C28' O1' C31' C30' 13(3) .
K1 O1' C31' C30' -147.5(16) .
C29' C30' C31' O1' -9(3) .
C35 O2 C32 C33 16(3) .
K1 O2 C32 C33 -166.4(18) .
O2 C32 C33 C34 -33(2) .
C32 C33 C34 C35 39(3) .
C32 O2 C35 C34 12(3) .
K1 O2 C35 C34 -165.9(15) .
C33 C34 C35 O2 -32(3) .
C35' O2' C32' C33' -22(2) .
K1 O2' C32' C33' 133.6(16) .
O2' C32' C33' C34' 38(2) .
C32' C33' C34' C35' -41(2) .
C32' O2' C35' C34' -7(2) .
K1 O2' C35' C34' -162.2(13) .
C33' C34' C35' O2' 30(3) .
C39 O3 C36 C37 32(2) .
K1 O3 C36 C37 -130.4(13) .
O3 C36 C37 C38 -29(2) .
C36 C37 C38 C39 15(3) .
C37 C38 C39 O3 3(3) .
C36 O3 C39 C38 -21(2) .
K1 O3 C39 C38 139.6(16) .
C39' O3' C36' C37' 15.4(17) .
K1 O3' C36' C37' -117.9(10) .
C39' O3' C36' K1 133.4(14) .
O3' C36' C37' C38' -33.8(16) .
K1 C36' C37' C38' -82.4(13) .
C36' C37' C38' C39' 38.1(17) .
C37' C38' C39' O3' -30.2(19) .
C36' O3' C39' C38' 7.7(18) .
K1 O3' C39' C38' 136.1(12) .
C43 O4 C40 C41 8.5(5) .
Li1 O4 C40 C41 -118.5(4) .
O4 C40 C41 C42 -28.4(5) .
C40 C41 C42 C43 36.9(5) .
C40 O4 C43 C42 15.6(6) .
Li1 O4 C43 C42 140.2(4) .
C41 C42 C43 O4 -32.7(5) .
C47 O5 C44 C45 12.4(17) .
O5 C44 C45 C46 -22(2) .
C44 C45 C46 C47 19(2) .
C44 O5 C47 C46 1.0(19) .
C45 C46 C47 O5 -14(2) .
