# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_p21_n_twin
_audit_block_doi                 10.5517/ccdc.csd.cc2b6bxt
_database_code_depnum_ccdc_archive 'CCDC 2151056'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H58 Li2 O10 S2'
_chemical_formula_sum            'C40 H58 Li2 O10 S2'
_chemical_formula_weight         776.86
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   11.2936(6)
_cell_length_b                   21.8827(10)
_cell_length_c                   17.1083(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.544(2)
_cell_angle_gamma                90
_cell_volume                     4214.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 211417 reflections, Rint = 0.1308
 (86043 with I > 3sig(I), Rint = 0.0613)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7771
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.421
_diffrn_reflns_theta_min         2.034
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7066
_reflns_number_total             7771
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7771
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+3.1353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O7(0.66667) O8(0.33333) C2(0.5) H2A(0.5) H2B(0.5) C3(0.6) H3A(0.6)
 H3B(0.6) C4(0.5) H4A(0.5) H4B(0.5) C5(0.4) H5A(0.4) H5B(0.4) C6(0.6) H6A(0.6)
 H6B(0.6) C7(0.4) H7A(0.4) H7B(0.4) H50A(0.5) H50B(0.5) H50C(0.5) H50D(0.5)
 C51(0.5) H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C53(0.5) H53A(0.5)
 H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H55A(0.5) H55B(0.5) H55C(0.5) H55D(0.5)
 H56C(0.5) H56D(0.5) H56A(0.5) H56B(0.5) C60(0.5) H60A(0.5) H60B(0.5) C61(0.5)
 H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5) H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5)
 C64(0.5) H64A(0.5) H64B(0.5) C65(0.5) H65A(0.5) H65B(0.5) H66C(0.5) H66D(0.5)
 H66A(0.5) H66B(0.5) C109(0.66667) H10A(0.66667) H10B(0.66667) H10C(0.66667)
 C110(0.33333) H11J(0.33333) H11K(0.33333) H11L(0.33333) C111(0.66667)
 H11A(0.66667) H11B(0.66667) H11C(0.66667) C112(0.33333) H11D(0.33333)
 H11E(0.33333) H11F(0.33333) C113(0.66667) H11M(0.66667) H11N(0.66667)
 H11O(0.66667) C114(0.33333) H11G(0.33333) H11H(0.33333) H11I(0.33333)
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C50(H50A,H50B),
  C50(H50C,H50D), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C55(H55C,H55D), C56(H56C,H56D), C56(H56A,H56B),
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B),
  C65(H65A,H65B), C66(H66C,H66D), C66(H66A,H66B)
3.b Aromatic/amide H refined with riding coordinates:
 C102(H102), C103(H103), C104(H104), C105(H105), C202(H202), C203(H203),
 C204(H204), C205(H205)
3.c Idealised Me refined as rotating group:
 C109(H10A,H10B,H10C), C110(H11J,H11K,H11L), C111(H11A,H11B,H11C), C112(H11D,
 H11E,H11F), C113(H11M,H11N,H11O), C114(H11G,H11H,H11I), C209(H20A,H20B,H20C),
 C210(H21A,H21B,H21C), C211(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S1 S 0.55077(4) 0.62195(2) 0.38170(3) 0.02255(11) Uani 1 1 d . . . . .
S2 S 0.46871(4) 0.37292(2) 0.09516(3) 0.02446(12) Uani 1 1 d . . . . .
O00A O 0.84089(14) 0.59607(6) 0.34049(8) 0.0355(4) Uani 1 1 d . . . . .
O1 O 0.52628(11) 0.51059(5) 0.32796(7) 0.0211(3) Uani 1 1 d . . . . .
O2 O 0.44492(11) 0.46784(5) 0.18565(7) 0.0220(3) Uani 1 1 d . . . . .
O3 O 0.43374(11) 0.37166(6) 0.33153(7) 0.0239(3) Uani 1 1 d . . . . .
O4 O 0.68869(13) 0.40004(7) 0.28419(9) 0.0400(4) Uani 1 1 d . . . . .
O5 O 0.53083(13) 0.60089(6) 0.17474(8) 0.0314(3) Uani 1 1 d . . . . .
O6 O 0.26985(12) 0.56949(6) 0.23929(9) 0.0330(3) Uani 1 1 d . . . . .
O006 O 0.11843(12) 0.34881(6) 0.02898(7) 0.0274(3) Uani 1 1 d . . . . .
O7 O 0.8464(5) 0.6488(3) 0.4574(4) 0.0205(10) Uani 0.6667 1 d . . P A 1
O007 O 0.19028(12) 0.37766(6) 0.15058(7) 0.0280(3) Uani 1 1 d . . . . .
O8 O 0.8785(11) 0.6362(5) 0.4529(8) 0.0198(19) Uani 0.3333 1 d . . P A 2
C2 C 0.7673(4) 0.4113(3) 0.2276(3) 0.0424(12) Uani 0.5 1 d . . P B 2
H2A H 0.741176 0.446099 0.193491 0.051 Uiso 0.5 1 calc R U P B 2
H2B H 0.778661 0.374779 0.194836 0.051 Uiso 0.5 1 calc R U P B 2
C3 C 0.8840(8) 0.4273(3) 0.2819(5) 0.056(3) Uani 0.6 1 d . . P B 2
H3A H 0.957181 0.419399 0.255252 0.068 Uiso 0.6 1 calc R U P B 2
H3B H 0.883915 0.470075 0.300693 0.068 Uiso 0.6 1 calc R U P B 2
C4 C 0.7882(4) 0.4441(2) 0.2632(3) 0.0327(10) Uani 0.5 1 d . . P B 1
H4A H 0.793363 0.446790 0.205819 0.039 Uiso 0.5 1 calc R U P B 1
H4B H 0.777171 0.485479 0.284758 0.039 Uiso 0.5 1 calc R U P B 1
C5 C 0.8953(11) 0.4124(5) 0.3033(9) 0.062(4) Uani 0.4 1 d . . P B 1
H5A H 0.958767 0.410352 0.266648 0.074 Uiso 0.4 1 calc R U P B 1
H5B H 0.925628 0.436906 0.349301 0.074 Uiso 0.4 1 calc R U P B 1
C6 C 0.8682(8) 0.3804(4) 0.3498(5) 0.052(2) Uani 0.6 1 d . . P B 2
H6A H 0.928930 0.347747 0.350004 0.062 Uiso 0.6 1 calc R U P B 2
H6B H 0.874988 0.401131 0.401403 0.062 Uiso 0.6 1 calc R U P B 2
C7 C 0.8699(13) 0.3543(7) 0.3276(10) 0.088(5) Uani 0.4 1 d . . P B 1
H7A H 0.911320 0.345564 0.379511 0.106 Uiso 0.4 1 calc R U P B 1
H7B H 0.894029 0.323583 0.289484 0.106 Uiso 0.4 1 calc R U P B 1
C30 C 0.34414(17) 0.39278(9) 0.38104(11) 0.0246(4) Uani 1 1 d . . . . .
H30A H 0.337247 0.437863 0.378907 0.030 Uiso 1 1 calc R U . . .
H30B H 0.363910 0.380244 0.436131 0.030 Uiso 1 1 calc R U . . .
C31 C 0.23007(17) 0.36303(9) 0.34843(11) 0.0252(4) Uani 1 1 d . . . . .
H31A H 0.192995 0.386020 0.303034 0.030 Uiso 1 1 calc R U . . .
H31B H 0.172500 0.359236 0.388890 0.030 Uiso 1 1 calc R U . . .
C32 C 0.27438(18) 0.30069(9) 0.32385(12) 0.0299(5) Uani 1 1 d . . . . .
H32A H 0.283777 0.272390 0.369062 0.036 Uiso 1 1 calc R U . . .
H32B H 0.219493 0.282273 0.282384 0.036 Uiso 1 1 calc R U . . .
C33 C 0.39307(18) 0.31553(8) 0.29328(11) 0.0268(4) Uani 1 1 d . . . . .
H33A H 0.450491 0.282102 0.305900 0.032 Uiso 1 1 calc R U . . .
H33B H 0.384312 0.321060 0.235677 0.032 Uiso 1 1 calc R U . . .
C50 C 0.6483(2) 0.58067(11) 0.16014(16) 0.0468(6) Uani 1 1 d . . . . .
H50A H 0.646464 0.548359 0.119555 0.056 Uiso 0.5 1 calc R U P C 1
H50B H 0.693188 0.565947 0.208551 0.056 Uiso 0.5 1 calc R U P C 1
H50C H 0.644084 0.558146 0.109809 0.056 Uiso 0.5 1 calc R U P D 2
H50D H 0.676902 0.551846 0.202076 0.056 Uiso 0.5 1 calc R U P D 2
C51 C 0.7368(7) 0.6317(4) 0.1567(4) 0.0357(17) Uani 0.5 1 d . . P E 2
H51A H 0.800083 0.622293 0.121711 0.043 Uiso 0.5 1 calc R U P E 2
H51B H 0.772343 0.643612 0.209236 0.043 Uiso 0.5 1 calc R U P E 2
C52 C 0.6974(8) 0.6393(4) 0.1318(5) 0.051(2) Uani 0.5 1 d . . P E 1
H52A H 0.783633 0.641530 0.147316 0.061 Uiso 0.5 1 calc R U P E 1
H52B H 0.686165 0.641065 0.073818 0.061 Uiso 0.5 1 calc R U P E 1
C53 C 0.6361(6) 0.6910(3) 0.1658(4) 0.0573(17) Uani 0.5 1 d . . P E 1
H53A H 0.672051 0.701714 0.218697 0.069 Uiso 0.5 1 calc R U P E 1
H53B H 0.634896 0.727536 0.131603 0.069 Uiso 0.5 1 calc R U P E 1
C54 C 0.6473(5) 0.6799(3) 0.1211(3) 0.0387(12) Uani 0.5 1 d . . P E 2
H54A H 0.630933 0.673789 0.063881 0.046 Uiso 0.5 1 calc R U P E 2
H54B H 0.677149 0.721917 0.130935 0.046 Uiso 0.5 1 calc R U P E 2
C55 C 0.5264(3) 0.66638(10) 0.16858(16) 0.0540(7) Uani 1 1 d . . . . .
H55A H 0.476717 0.677942 0.120597 0.065 Uiso 0.5 1 calc R U P E 1
H55B H 0.488812 0.683304 0.214220 0.065 Uiso 0.5 1 calc R U P E 1
H55C H 0.531876 0.686074 0.220836 0.065 Uiso 0.5 1 calc R U P E 2
H55D H 0.453316 0.680325 0.138015 0.065 Uiso 0.5 1 calc R U P E 2
C56 C 0.7425(2) 0.35386(11) 0.33180(16) 0.0449(6) Uani 1 1 d . . . . .
H56C H 0.744649 0.314519 0.303378 0.054 Uiso 0.5 1 calc R U P B 2
H56D H 0.701292 0.348072 0.380234 0.054 Uiso 0.5 1 calc R U P B 2
H56A H 0.710293 0.313591 0.314397 0.054 Uiso 0.5 1 calc R U P B 1
H56B H 0.723783 0.360248 0.386771 0.054 Uiso 0.5 1 calc R U P B 1
C60 C 0.2134(17) 0.6263(8) 0.2089(6) 0.039(2) Uani 0.5 1 d . . P F 1
H60A H 0.202577 0.654897 0.252505 0.046 Uiso 0.5 1 calc R U P F 1
H60B H 0.264170 0.646257 0.171777 0.046 Uiso 0.5 1 calc R U P F 1
C61 C 0.2202(15) 0.6288(8) 0.2362(7) 0.045(3) Uani 0.5 1 d . . P F 2
H61A H 0.262769 0.655500 0.200998 0.054 Uiso 0.5 1 calc R U P F 2
H61B H 0.224293 0.647452 0.289063 0.054 Uiso 0.5 1 calc R U P F 2
C62 C 0.0900(9) 0.6195(5) 0.2039(5) 0.064(2) Uani 0.5 1 d . . P F 2
H62A H 0.035391 0.631911 0.243575 0.077 Uiso 0.5 1 calc R U P F 2
H62B H 0.072315 0.644486 0.156170 0.077 Uiso 0.5 1 calc R U P F 2
C63 C 0.1000(7) 0.6108(4) 0.1695(4) 0.0422(17) Uani 0.5 1 d . . P F 1
H63A H 0.107372 0.599637 0.113994 0.051 Uiso 0.5 1 calc R U P F 1
H63B H 0.042392 0.644709 0.171937 0.051 Uiso 0.5 1 calc R U P F 1
C64 C 0.0757(7) 0.5550(5) 0.1858(4) 0.051(2) Uani 0.5 1 d . . P F 2
H64A H 0.080344 0.547634 0.129000 0.061 Uiso 0.5 1 calc R U P F 2
H64B H -0.001696 0.539838 0.201181 0.061 Uiso 0.5 1 calc R U P F 2
C65 C 0.0637(7) 0.5546(4) 0.2185(3) 0.0321(15) Uani 0.5 1 d . . P F 1
H65A H 0.030535 0.567391 0.267816 0.039 Uiso 0.5 1 calc R U P F 1
H65B H 0.005359 0.528291 0.188139 0.039 Uiso 0.5 1 calc R U P F 1
C66 C 0.17909(18) 0.52340(9) 0.23394(12) 0.0303(5) Uani 1 1 d . . . . .
H66C H 0.156124 0.511697 0.286551 0.036 Uiso 0.5 1 calc R U P F 2
H66D H 0.205712 0.486515 0.206769 0.036 Uiso 0.5 1 calc R U P F 2
H66A H 0.180459 0.500065 0.283574 0.036 Uiso 0.5 1 calc R U P F 1
H66B H 0.192390 0.494599 0.190874 0.036 Uiso 0.5 1 calc R U P F 1
C100 C 0.57962(15) 0.54674(8) 0.37613(9) 0.0165(4) Uani 1 1 d . . . . .
C101 C 0.67030(15) 0.51923(7) 0.43515(9) 0.0158(3) Uani 1 1 d . . . . .
C102 C 0.63984(16) 0.46682(8) 0.47524(10) 0.0196(4) Uani 1 1 d . . . . .
H102 H 0.565142 0.447918 0.462234 0.023 Uiso 1 1 calc R U . . .
C103 C 0.71689(17) 0.44181(8) 0.53384(11) 0.0237(4) Uani 1 1 d . . . . .
H103 H 0.694267 0.406446 0.561212 0.028 Uiso 1 1 calc R U . . .
C104 C 0.82668(17) 0.46837(9) 0.55243(11) 0.0244(4) Uani 1 1 d . . . . .
H104 H 0.880363 0.450788 0.591705 0.029 Uiso 1 1 calc R U . . .
C105 C 0.85797(16) 0.52079(8) 0.51343(10) 0.0221(4) Uani 1 1 d . . . . .
H105 H 0.932484 0.539674 0.527099 0.026 Uiso 1 1 calc R U . . .
C106 C 0.78117(15) 0.54594(8) 0.45450(10) 0.0174(4) Uani 1 1 d . . . . .
C107 C 0.82649(15) 0.59842(8) 0.40888(10) 0.0191(4) Uani 1 1 d . . . . .
C108 C 0.9055(2) 0.70283(9) 0.42730(11) 0.0319(5) Uani 1 1 d . . . . .
C109 C 0.8294(3) 0.72880(19) 0.3536(2) 0.0279(8) Uani 0.6667 1 d . . P A 1
H10A H 0.744817 0.726085 0.362229 0.042 Uiso 0.6667 1 calc R U P A 1
H10B H 0.845264 0.704861 0.307118 0.042 Uiso 0.6667 1 calc R U P A 1
H10C H 0.850770 0.771610 0.345452 0.042 Uiso 0.6667 1 calc R U P A 1
C110 C 0.8195(7) 0.7338(3) 0.3935(5) 0.0299(17) Uani 0.3333 1 d . . P A 2
H11J H 0.758589 0.740421 0.430374 0.045 Uiso 0.3333 1 calc R U P A 2
H11K H 0.784905 0.711180 0.347778 0.045 Uiso 0.3333 1 calc R U P A 2
H11L H 0.849243 0.773283 0.376595 0.045 Uiso 0.3333 1 calc R U P A 2
C111 C 0.8795(4) 0.74862(15) 0.49567(19) 0.0435(9) Uani 0.6667 1 d . . P A 1
H11A H 0.913975 0.788645 0.485431 0.065 Uiso 0.6667 1 calc R U P A 1
H11B H 0.914872 0.732703 0.545725 0.065 Uiso 0.6667 1 calc R U P A 1
H11C H 0.793442 0.752834 0.498120 0.065 Uiso 0.6667 1 calc R U P A 1
C112 C 0.9813(7) 0.7251(3) 0.5003(4) 0.0332(15) Uani 0.3333 1 d . . P A 2
H11D H 1.014892 0.765256 0.489659 0.050 Uiso 0.3333 1 calc R U P A 2
H11E H 1.045750 0.695952 0.513179 0.050 Uiso 0.3333 1 calc R U P A 2
H11F H 0.931512 0.728277 0.544479 0.050 Uiso 0.3333 1 calc R U P A 2
C113 C 1.0260(3) 0.69525(16) 0.4173(3) 0.0410(9) Uani 0.6667 1 d . . P A 1
H11M H 1.035398 0.666136 0.374680 0.062 Uiso 0.6667 1 calc R U P A 1
H11N H 1.066651 0.679604 0.465926 0.062 Uiso 0.6667 1 calc R U P A 1
H11O H 1.060524 0.734663 0.404171 0.062 Uiso 0.6667 1 calc R U P A 1
C114 C 1.0145(6) 0.6868(3) 0.3655(4) 0.0274(14) Uani 0.3333 1 d . . P A 2
H11G H 0.978420 0.668260 0.317153 0.041 Uiso 0.3333 1 calc R U P A 2
H11H H 1.072023 0.658348 0.391296 0.041 Uiso 0.3333 1 calc R U P A 2
H11I H 1.054980 0.724714 0.352743 0.041 Uiso 0.3333 1 calc R U P A 2
C200 C 0.41361(15) 0.44001(8) 0.12295(10) 0.0170(4) Uani 1 1 d . . . . .
C201 C 0.32250(15) 0.47097(8) 0.06700(9) 0.0164(4) Uani 1 1 d . . . . .
C202 C 0.34996(16) 0.52759(8) 0.03607(10) 0.0203(4) Uani 1 1 d . . . . .
H202 H 0.423083 0.546777 0.052753 0.024 Uiso 1 1 calc R U . . .
C203 C 0.27183(17) 0.55634(8) -0.01884(11) 0.0236(4) Uani 1 1 d . . . . .
H203 H 0.291573 0.595032 -0.039394 0.028 Uiso 1 1 calc R U . . .
C204 C 0.16501(17) 0.52869(9) -0.04374(11) 0.0250(4) Uani 1 1 d . . . . .
H204 H 0.111371 0.548383 -0.081231 0.030 Uiso 1 1 calc R U . . .
C205 C 0.13687(16) 0.47221(9) -0.01369(10) 0.0230(4) Uani 1 1 d . . . . .
H205 H 0.064256 0.452928 -0.031353 0.028 Uiso 1 1 calc R U . . .
C206 C 0.21413(15) 0.44347(8) 0.04218(10) 0.0181(4) Uani 1 1 d . . . . .
C207 C 0.17529(15) 0.38656(8) 0.08081(10) 0.0195(4) Uani 1 1 d . . . . .
C208 C 0.07323(18) 0.28905(9) 0.05459(12) 0.0280(4) Uani 1 1 d . . . . .
C209 C -0.0157(2) 0.29799(10) 0.11546(17) 0.0460(6) Uani 1 1 d . . . . .
H20A H 0.024658 0.315412 0.163186 0.069 Uiso 1 1 calc R U . . .
H20B H -0.050627 0.258484 0.127727 0.069 Uiso 1 1 calc R U . . .
H20C H -0.078513 0.325855 0.094844 0.069 Uiso 1 1 calc R U . . .
C210 C 0.17653(18) 0.24969(9) 0.08439(13) 0.0318(5) Uani 1 1 d . . . . .
H21A H 0.232109 0.245611 0.043518 0.048 Uiso 1 1 calc R U . . .
H21B H 0.147506 0.209180 0.098078 0.048 Uiso 1 1 calc R U . . .
H21C H 0.217202 0.268679 0.130960 0.048 Uiso 1 1 calc R U . . .
C211 C 0.0138(3) 0.26349(11) -0.02096(15) 0.0603(8) Uani 1 1 d . . . . .
H21D H -0.052034 0.290196 -0.039780 0.090 Uiso 1 1 calc R U . . .
H21E H -0.016689 0.222467 -0.011394 0.090 Uiso 1 1 calc R U . . .
H21F H 0.071780 0.261282 -0.060581 0.090 Uiso 1 1 calc R U . . .
Li1 Li 0.5287(3) 0.43053(13) 0.27838(18) 0.0225(6) Uani 1 1 d . . . . .
Li2 Li 0.4366(3) 0.54795(14) 0.23704(18) 0.0261(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S1 C100 1.6820(17) . ?
S2 C200 1.6778(18) . ?
O00A C107 1.195(2) . ?
O1 C100 1.261(2) . ?
O1 Li1 1.948(3) . ?
O1 Li2 1.966(3) . ?
O2 C200 1.260(2) . ?
O2 Li1 1.960(3) . ?
O2 Li2 1.967(3) . ?
O3 C30 1.446(2) . ?
O3 C33 1.449(2) . ?
O3 Li1 1.947(3) . ?
O4 C2 1.387(5) . ?
O4 C4 1.544(5) . ?
O4 C56 1.405(3) . ?
O4 Li1 1.922(3) . ?
O5 C50 1.439(3) . ?
O5 C55 1.438(3) . ?
O5 Li2 1.947(4) . ?
O6 C60 1.472(18) . ?
O6 C61 1.413(17) . ?
O6 C66 1.436(2) . ?
O6 Li2 1.945(4) . ?
O006 C207 1.338(2) . ?
O006 C208 1.483(2) . ?
O7 C107 1.387(7) . ?
O7 C108 1.471(7) . ?
O007 C207 1.208(2) . ?
O8 C107 1.235(15) . ?
O8 C108 1.560(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.591(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C6 1.570(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.511(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.375(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C56 1.543(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C56 1.446(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.510(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.524(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.512(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.503(9) . ?
C50 C52 1.493(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C54 1.551(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.472(12) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C55 1.355(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.669(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C56 H56C 0.9900 . ?
C56 H56D 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C63 1.440(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.54(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C64 1.452(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C65 1.562(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C66 1.539(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.476(9) . ?
C66 H66C 0.9900 . ?
C66 H66D 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C100 C101 1.506(2) . ?
C100 Li2 2.768(4) . ?
C101 C102 1.393(2) . ?
C101 C106 1.398(2) . ?
C102 H102 0.9500 . ?
C102 C103 1.387(3) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(3) . ?
C104 H104 0.9500 . ?
C104 C105 1.387(3) . ?
C105 H105 0.9500 . ?
C105 C106 1.390(2) . ?
C106 C107 1.501(2) . ?
C108 C109 1.575(4) . ?
C108 C110 1.283(8) . ?
C108 C111 1.585(4) . ?
C108 C112 1.536(6) . ?
C108 C113 1.395(4) . ?
C108 C114 1.721(6) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11J 0.9800 . ?
C110 H11K 0.9800 . ?
C110 H11L 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11M 0.9800 . ?
C113 H11N 0.9800 . ?
C113 H11O 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C200 C201 1.509(2) . ?
C201 C202 1.392(2) . ?
C201 C206 1.399(2) . ?
C202 H202 0.9500 . ?
C202 C203 1.388(3) . ?
C203 H203 0.9500 . ?
C203 C204 1.386(3) . ?
C204 H204 0.9500 . ?
C204 C205 1.385(3) . ?
C205 H205 0.9500 . ?
C205 C206 1.392(2) . ?
C206 C207 1.492(2) . ?
C208 C209 1.515(3) . ?
C208 C210 1.506(3) . ?
C208 C211 1.515(3) . ?
C209 H20A 0.9800 . ?
C209 H20B 0.9800 . ?
C209 H20C 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
Li1 Li2 2.840(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
C100 O1 Li1 145.77(15) . . ?
C100 O1 Li2 116.48(14) . . ?
Li1 O1 Li2 93.07(13) . . ?
C200 O2 Li1 124.96(14) . . ?
C200 O2 Li2 142.34(14) . . ?
Li1 O2 Li2 92.66(13) . . ?
C30 O3 C33 108.90(14) . . ?
C30 O3 Li1 119.93(14) . . ?
C33 O3 Li1 121.09(14) . . ?
C2 O4 C56 105.1(2) . . ?
C2 O4 Li1 123.6(2) . . ?
C4 O4 Li1 118.0(2) . . ?
C56 O4 C4 107.1(2) . . ?
C56 O4 Li1 129.88(17) . . ?
C50 O5 Li2 117.60(16) . . ?
C55 O5 C50 108.71(18) . . ?
C55 O5 Li2 128.04(18) . . ?
C60 O6 Li2 126.2(8) . . ?
C61 O6 C66 111.3(8) . . ?
C61 O6 Li2 127.1(8) . . ?
C66 O6 C60 106.4(7) . . ?
C66 O6 Li2 121.07(15) . . ?
C207 O006 C208 120.47(14) . . ?
C107 O7 C108 119.1(5) . . ?
C107 O8 C108 123.3(10) . . ?
O4 C2 H2A 111.7 . . ?
O4 C2 H2B 111.7 . . ?
O4 C2 C3 100.2(4) . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2A 111.7 . . ?
C3 C2 H2B 111.7 . . ?
C2 C3 H3A 112.0 . . ?
C2 C3 H3B 112.0 . . ?
H3A C3 H3B 109.7 . . ?
C6 C3 C2 98.7(6) . . ?
C6 C3 H3A 112.0 . . ?
C6 C3 H3B 112.0 . . ?
O4 C4 H4A 111.7 . . ?
O4 C4 H4B 111.7 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 O4 100.4(5) . . ?
C5 C4 H4A 111.7 . . ?
C5 C4 H4B 111.7 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C7 C5 C4 112.4(10) . . ?
C7 C5 H5A 109.1 . . ?
C7 C5 H5B 109.1 . . ?
C3 C6 H6A 110.8 . . ?
C3 C6 H6B 110.8 . . ?
H6A C6 H6B 108.9 . . ?
C56 C6 C3 104.8(6) . . ?
C56 C6 H6A 110.8 . . ?
C56 C6 H6B 110.8 . . ?
C5 C7 H7A 110.8 . . ?
C5 C7 H7B 110.8 . . ?
C5 C7 C56 104.7(10) . . ?
H7A C7 H7B 108.9 . . ?
C56 C7 H7A 110.8 . . ?
C56 C7 H7B 110.8 . . ?
O3 C30 H30A 110.7 . . ?
O3 C30 H30B 110.7 . . ?
O3 C30 C31 105.18(14) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C30 C31 H31A 111.5 . . ?
C30 C31 H31B 111.5 . . ?
C30 C31 C32 101.46(16) . . ?
H31A C31 H31B 109.3 . . ?
C32 C31 H31A 111.5 . . ?
C32 C31 H31B 111.5 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C33 C32 C31 102.86(15) . . ?
C33 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
O3 C33 C32 106.49(15) . . ?
O3 C33 H33A 110.4 . . ?
O3 C33 H33B 110.4 . . ?
C32 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
O5 C50 H50A 111.9 . . ?
O5 C50 H50B 111.9 . . ?
O5 C50 H50C 108.8 . . ?
O5 C50 H50D 108.8 . . ?
O5 C50 C51 113.8(4) . . ?
O5 C50 C52 99.4(4) . . ?
H50A C50 H50B 109.6 . . ?
H50C C50 H50D 107.7 . . ?
C51 C50 H50C 108.8 . . ?
C51 C50 H50D 108.8 . . ?
C52 C50 H50A 111.9 . . ?
C52 C50 H50B 111.9 . . ?
C50 C51 H51A 112.5 . . ?
C50 C51 H51B 112.5 . . ?
C50 C51 C54 96.1(5) . . ?
H51A C51 H51B 110.1 . . ?
C54 C51 H51A 112.5 . . ?
C54 C51 H51B 112.5 . . ?
C50 C52 H52A 109.8 . . ?
C50 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C53 C52 C50 109.5(6) . . ?
C53 C52 H52A 109.8 . . ?
C53 C52 H52B 109.8 . . ?
C52 C53 H53A 111.8 . . ?
C52 C53 H53B 111.8 . . ?
H53A C53 H53B 109.6 . . ?
C55 C53 C52 99.7(5) . . ?
C55 C53 H53A 111.8 . . ?
C55 C53 H53B 111.8 . . ?
C51 C54 H54A 111.2 . . ?
C51 C54 H54B 111.2 . . ?
C51 C54 C55 102.8(5) . . ?
H54A C54 H54B 109.1 . . ?
C55 C54 H54A 111.2 . . ?
C55 C54 H54B 111.2 . . ?
O5 C55 C54 100.8(3) . . ?
O5 C55 H55A 109.2 . . ?
O5 C55 H55B 109.2 . . ?
O5 C55 H55C 111.6 . . ?
O5 C55 H55D 111.6 . . ?
C53 C55 O5 111.9(3) . . ?
C53 C55 H55A 109.2 . . ?
C53 C55 H55B 109.2 . . ?
C54 C55 H55C 111.6 . . ?
C54 C55 H55D 111.6 . . ?
H55A C55 H55B 107.9 . . ?
H55C C55 H55D 109.4 . . ?
O4 C56 C6 101.2(4) . . ?
O4 C56 C7 110.6(6) . . ?
O4 C56 H56C 111.5 . . ?
O4 C56 H56D 111.5 . . ?
O4 C56 H56A 109.5 . . ?
O4 C56 H56B 109.5 . . ?
C6 C56 H56C 111.5 . . ?
C6 C56 H56D 111.5 . . ?
C7 C56 H56A 109.5 . . ?
C7 C56 H56B 109.5 . . ?
H56C C56 H56D 109.4 . . ?
H56A C56 H56B 108.1 . . ?
O6 C60 H60A 110.1 . . ?
O6 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C63 C60 O6 108.1(12) . . ?
C63 C60 H60A 110.1 . . ?
C63 C60 H60B 110.1 . . ?
O6 C61 H61A 110.8 . . ?
O6 C61 H61B 110.8 . . ?
O6 C61 C62 104.9(12) . . ?
H61A C61 H61B 108.8 . . ?
C62 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
C61 C62 H62A 110.3 . . ?
C61 C62 H62B 110.3 . . ?
H62A C62 H62B 108.6 . . ?
C64 C62 C61 106.9(9) . . ?
C64 C62 H62A 110.3 . . ?
C64 C62 H62B 110.3 . . ?
C60 C63 H63A 111.5 . . ?
C60 C63 H63B 111.5 . . ?
C60 C63 C65 101.3(8) . . ?
H63A C63 H63B 109.3 . . ?
C65 C63 H63A 111.5 . . ?
C65 C63 H63B 111.5 . . ?
C62 C64 H64A 110.8 . . ?
C62 C64 H64B 110.8 . . ?
C62 C64 C66 104.8(6) . . ?
H64A C64 H64B 108.9 . . ?
C66 C64 H64A 110.8 . . ?
C66 C64 H64B 110.8 . . ?
C63 C65 H65A 111.5 . . ?
C63 C65 H65B 111.5 . . ?
H65A C65 H65B 109.3 . . ?
C66 C65 C63 101.2(5) . . ?
C66 C65 H65A 111.5 . . ?
C66 C65 H65B 111.5 . . ?
O6 C66 C64 103.1(4) . . ?
O6 C66 C65 107.6(4) . . ?
O6 C66 H66C 111.2 . . ?
O6 C66 H66D 111.2 . . ?
O6 C66 H66A 110.2 . . ?
O6 C66 H66B 110.2 . . ?
C64 C66 H66C 111.2 . . ?
C64 C66 H66D 111.2 . . ?
C65 C66 H66A 110.2 . . ?
C65 C66 H66B 110.2 . . ?
H66C C66 H66D 109.1 . . ?
H66A C66 H66B 108.5 . . ?
S1 C100 Li2 86.38(9) . . ?
O1 C100 S1 124.50(13) . . ?
O1 C100 C101 116.87(15) . . ?
O1 C100 Li2 39.46(10) . . ?
C101 C100 S1 118.54(12) . . ?
C101 C100 Li2 154.14(13) . . ?
C102 C101 C100 118.55(15) . . ?
C102 C101 C106 118.63(16) . . ?
C106 C101 C100 122.73(15) . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 121.02(17) . . ?
C103 C102 H102 119.5 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 C102 120.01(17) . . ?
C104 C103 H103 120.0 . . ?
C103 C104 H104 120.2 . . ?
C103 C104 C105 119.65(17) . . ?
C105 C104 H104 120.2 . . ?
C104 C105 H105 119.7 . . ?
C104 C105 C106 120.54(17) . . ?
C106 C105 H105 119.7 . . ?
C101 C106 C107 122.19(15) . . ?
C105 C106 C101 120.13(16) . . ?
C105 C106 C107 117.45(16) . . ?
O00A C107 O7 126.3(3) . . ?
O00A C107 O8 122.1(6) . . ?
O00A C107 C106 123.69(16) . . ?
O7 C107 C106 110.0(3) . . ?
O8 C107 C106 111.1(6) . . ?
O7 C108 C109 109.7(3) . . ?
O7 C108 C111 97.7(3) . . ?
O8 C108 C114 98.5(4) . . ?
C109 C108 C111 104.0(3) . . ?
C110 C108 O8 117.5(6) . . ?
C110 C108 C112 123.5(5) . . ?
C110 C108 C114 112.5(5) . . ?
C112 C108 O8 100.2(6) . . ?
C112 C108 C114 100.6(4) . . ?
C113 C108 O7 114.9(3) . . ?
C113 C108 C109 114.8(3) . . ?
C113 C108 C111 113.9(3) . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C108 C110 H11J 109.5 . . ?
C108 C110 H11K 109.5 . . ?
C108 C110 H11L 109.5 . . ?
H11J C110 H11K 109.5 . . ?
H11J C110 H11L 109.5 . . ?
H11K C110 H11L 109.5 . . ?
C108 C111 H11A 109.5 . . ?
C108 C111 H11B 109.5 . . ?
C108 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C108 C112 H11D 109.5 . . ?
C108 C112 H11E 109.5 . . ?
C108 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C108 C113 H11M 109.5 . . ?
C108 C113 H11N 109.5 . . ?
C108 C113 H11O 109.5 . . ?
H11M C113 H11N 109.5 . . ?
H11M C113 H11O 109.5 . . ?
H11N C113 H11O 109.5 . . ?
C108 C114 H11G 109.5 . . ?
C108 C114 H11H 109.5 . . ?
C108 C114 H11I 109.5 . . ?
H11G C114 H11H 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
O2 C200 S2 125.37(13) . . ?
O2 C200 C201 117.02(15) . . ?
C201 C200 S2 117.56(12) . . ?
C202 C201 C200 118.65(15) . . ?
C202 C201 C206 118.90(16) . . ?
C206 C201 C200 122.37(15) . . ?
C201 C202 H202 119.6 . . ?
C203 C202 C201 120.81(17) . . ?
C203 C202 H202 119.6 . . ?
C202 C203 H203 120.0 . . ?
C204 C203 C202 120.08(17) . . ?
C204 C203 H203 120.0 . . ?
C203 C204 H204 120.2 . . ?
C205 C204 C203 119.68(17) . . ?
C205 C204 H204 120.2 . . ?
C204 C205 H205 119.7 . . ?
C204 C205 C206 120.53(17) . . ?
C206 C205 H205 119.7 . . ?
C201 C206 C207 120.35(15) . . ?
C205 C206 C201 119.97(16) . . ?
C205 C206 C207 119.40(16) . . ?
O006 C207 C206 111.36(15) . . ?
O007 C207 O006 125.27(16) . . ?
O007 C207 C206 123.31(16) . . ?
O006 C208 C209 110.59(16) . . ?
O006 C208 C210 109.19(15) . . ?
O006 C208 C211 102.29(15) . . ?
C210 C208 C209 112.26(18) . . ?
C210 C208 C211 110.9(2) . . ?
C211 C208 C209 111.2(2) . . ?
C208 C209 H20A 109.5 . . ?
C208 C209 H20B 109.5 . . ?
C208 C209 H20C 109.5 . . ?
H20A C209 H20B 109.5 . . ?
H20A C209 H20C 109.5 . . ?
H20B C209 H20C 109.5 . . ?
C208 C210 H21A 109.5 . . ?
C208 C210 H21B 109.5 . . ?
C208 C210 H21C 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C208 C211 H21D 109.5 . . ?
C208 C211 H21E 109.5 . . ?
C208 C211 H21F 109.5 . . ?
H21D C211 H21E 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
O1 Li1 O2 87.44(13) . . ?
O1 Li1 Li2 43.71(9) . . ?
O2 Li1 Li2 43.77(9) . . ?
O3 Li1 O1 111.38(16) . . ?
O3 Li1 O2 113.92(16) . . ?
O3 Li1 Li2 120.71(16) . . ?
O4 Li1 O1 109.59(16) . . ?
O4 Li1 O2 125.32(17) . . ?
O4 Li1 O3 107.25(15) . . ?
O4 Li1 Li2 130.63(16) . . ?
O1 Li2 O2 86.75(13) . . ?
O1 Li2 C100 24.06(6) . . ?
O1 Li2 Li1 43.22(9) . . ?
O2 Li2 C100 109.31(13) . . ?
O2 Li2 Li1 43.57(9) . . ?
O5 Li2 O1 114.29(17) . . ?
O5 Li2 O2 103.78(16) . . ?
O5 Li2 C100 99.76(14) . . ?
O5 Li2 Li1 118.01(16) . . ?
O6 Li2 O1 121.60(18) . . ?
O6 Li2 O2 107.78(16) . . ?
O6 Li2 O5 116.02(16) . . ?
O6 Li2 C100 119.03(15) . . ?
O6 Li2 Li1 123.38(16) . . ?
C100 Li2 Li1 66.43(10) . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C100 C101 C102 129.68(15) . . . . ?
S1 C100 C101 C106 -46.7(2) . . . . ?
S2 C200 C201 C202 -116.78(16) . . . . ?
S2 C200 C201 C206 60.0(2) . . . . ?
O1 C100 C101 C102 -47.0(2) . . . . ?
O1 C100 C101 C106 136.65(17) . . . . ?
O2 C200 C201 C202 60.9(2) . . . . ?
O2 C200 C201 C206 -122.38(18) . . . . ?
O3 C30 C31 C32 36.50(18) . . . . ?
O4 C2 C3 C6 37.1(5) . . . . ?
O4 C4 C5 C7 12.0(14) . . . . ?
O5 C50 C51 C54 -32.9(5) . . . . ?
O5 C50 C52 C53 26.9(6) . . . . ?
O6 C60 C63 C65 32.0(10) . . . . ?
O6 C61 C62 C64 -3.6(11) . . . . ?
C2 O4 C56 C6 50.0(4) . . . . ?
C2 C3 C6 C56 -8.5(6) . . . . ?
C3 C6 C56 O4 -22.1(5) . . . . ?
C4 O4 C56 C7 -14.8(8) . . . . ?
C4 C5 C7 C56 -20.9(17) . . . . ?
C5 C7 C56 O4 22.2(14) . . . . ?
C30 O3 C33 C32 -2.26(19) . . . . ?
C30 C31 C32 C33 -37.04(18) . . . . ?
C31 C32 C33 O3 24.98(19) . . . . ?
C33 O3 C30 C31 -21.83(18) . . . . ?
C50 O5 C55 C53 -11.5(4) . . . . ?
C50 O5 C55 C54 16.8(3) . . . . ?
C50 C51 C54 C55 39.8(5) . . . . ?
C50 C52 C53 C55 -33.7(7) . . . . ?
C51 C54 C55 O5 -37.0(4) . . . . ?
C52 C53 C55 O5 27.0(6) . . . . ?
C55 O5 C50 C51 9.9(4) . . . . ?
C55 O5 C50 C52 -9.8(4) . . . . ?
C56 O4 C2 C3 -56.3(5) . . . . ?
C56 O4 C4 C5 2.1(7) . . . . ?
C60 O6 C66 C65 -13.2(6) . . . . ?
C60 C63 C65 C66 -38.5(9) . . . . ?
C61 O6 C66 C64 28.6(6) . . . . ?
C61 C62 C64 C66 20.2(9) . . . . ?
C62 C64 C66 O6 -29.3(7) . . . . ?
C63 C65 C66 O6 31.9(5) . . . . ?
C66 O6 C60 C63 -13.1(9) . . . . ?
C66 O6 C61 C62 -16.3(9) . . . . ?
C100 C101 C102 C103 -175.76(16) . . . . ?
C100 C101 C106 C105 175.44(16) . . . . ?
C100 C101 C106 C107 -10.1(3) . . . . ?
C101 C102 C103 C104 -1.0(3) . . . . ?
C101 C106 C107 O00A -59.6(3) . . . . ?
C101 C106 C107 O7 119.5(3) . . . . ?
C101 C106 C107 O8 140.2(4) . . . . ?
C102 C101 C106 C105 -0.9(2) . . . . ?
C102 C101 C106 C107 173.50(16) . . . . ?
C102 C103 C104 C105 1.5(3) . . . . ?
C103 C104 C105 C106 -1.6(3) . . . . ?
C104 C105 C106 C101 1.4(3) . . . . ?
C104 C105 C106 C107 -173.30(16) . . . . ?
C105 C106 C107 O00A 115.0(2) . . . . ?
C105 C106 C107 O7 -66.0(3) . . . . ?
C105 C106 C107 O8 -45.3(5) . . . . ?
C106 C101 C102 C103 0.7(3) . . . . ?
C107 O7 C108 C109 60.3(5) . . . . ?
C107 O7 C108 C111 168.2(4) . . . . ?
C107 O7 C108 C113 -70.9(6) . . . . ?
C107 O8 C108 C110 49.5(9) . . . . ?
C107 O8 C108 C112 -174.0(7) . . . . ?
C107 O8 C108 C114 -71.5(8) . . . . ?
C108 O7 C107 O00A -8.8(6) . . . . ?
C108 O7 C107 C106 172.2(3) . . . . ?
C108 O8 C107 O00A 36.4(9) . . . . ?
C108 O8 C107 C106 -163.0(6) . . . . ?
C200 C201 C202 C203 176.47(16) . . . . ?
C200 C201 C206 C205 -175.51(16) . . . . ?
C200 C201 C206 C207 10.5(2) . . . . ?
C201 C202 C203 C204 -0.2(3) . . . . ?
C201 C206 C207 O006 -143.35(16) . . . . ?
C201 C206 C207 O007 39.2(3) . . . . ?
C202 C201 C206 C205 1.2(2) . . . . ?
C202 C201 C206 C207 -172.73(16) . . . . ?
C202 C203 C204 C205 -0.2(3) . . . . ?
C203 C204 C205 C206 1.0(3) . . . . ?
C204 C205 C206 C201 -1.5(3) . . . . ?
C204 C205 C206 C207 172.46(17) . . . . ?
C205 C206 C207 O006 42.7(2) . . . . ?
C205 C206 C207 O007 -134.77(19) . . . . ?
C206 C201 C202 C203 -0.4(3) . . . . ?
C207 O006 C208 C209 59.9(2) . . . . ?
C207 O006 C208 C210 -64.1(2) . . . . ?
C207 O006 C208 C211 178.42(19) . . . . ?
C208 O006 C207 O007 -3.3(3) . . . . ?
C208 O006 C207 C206 179.29(15) . . . . ?
Li1 O1 C100 S1 164.2(2) . . . . ?
Li1 O1 C100 C101 -19.4(3) . . . . ?
Li1 O1 C100 Li2 147.0(3) . . . . ?
Li1 O2 C200 S2 -18.7(2) . . . . ?
Li1 O2 C200 C201 163.82(16) . . . . ?
Li1 O3 C30 C31 123.96(16) . . . . ?
Li1 O3 C33 C32 -147.58(16) . . . . ?
Li1 O4 C2 C3 135.8(3) . . . . ?
Li1 O4 C4 C5 159.7(6) . . . . ?
Li1 O4 C56 C6 -143.2(3) . . . . ?
Li1 O4 C56 C7 -168.7(7) . . . . ?
Li2 O1 C100 S1 17.2(2) . . . . ?
Li2 O1 C100 C101 -166.33(16) . . . . ?
Li2 O2 C200 S2 164.51(19) . . . . ?
Li2 O2 C200 C201 -12.9(3) . . . . ?
Li2 O5 C50 C51 -145.8(3) . . . . ?
Li2 O5 C50 C52 -165.5(3) . . . . ?
Li2 O5 C55 C53 140.9(4) . . . . ?
Li2 O5 C55 C54 169.2(3) . . . . ?
Li2 O6 C60 C63 138.8(8) . . . . ?
Li2 O6 C61 C62 155.9(5) . . . . ?
Li2 O6 C66 C64 -144.2(3) . . . . ?
Li2 O6 C66 C65 -166.9(3) . . . . ?
Li2 C100 C101 C102 -67.1(4) . . . . ?
Li2 C100 C101 C106 116.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofurane'
_chemical_properties_physical    Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1_final
_database_code_depnum_ccdc_archive 'CCDC 2161265'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 Na O3 S'
_chemical_formula_sum            'C12 H13 Na O3 S'
_chemical_formula_weight         260.27
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9833(6)
_cell_length_b                   9.3642(10)
_cell_length_c                   11.7461(12)
_cell_angle_alpha                90.127(4)
_cell_angle_beta                 101.890(4)
_cell_angle_gamma                97.726(4)
_cell_volume                     637.85(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8100
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 19106 reflections, Rint = 0.0845
 (12600 with I > 3sig(I), Rint = 0.0667)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            2612
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.527
_diffrn_reflns_theta_min         2.196
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2390
_reflns_number_total             2612
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2612
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0533
_refine_ls_restrained_S_all      1.054
_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)+(0.0639P)²+1.8960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1521
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
S01 S 0.51320(13) 1.09351(8) 0.83047(6) 0.0186(2) Uani 1 1 d . . . . .
Na01 Na 0.20500(19) 0.91731(12) 0.94364(10) 0.0182(3) Uani 1 1 d . . . . .
O3 O 0.2470(3) 0.5379(2) 0.72515(18) 0.0168(4) Uani 1 1 d . . . . .
O2 O 0.3001(4) 0.7366(2) 0.84228(18) 0.0187(4) Uani 1 1 d . . . . .
O1 O 0.8119(3) 0.9146(2) 0.89783(18) 0.0205(5) Uani 1 1 d . . . . .
C2 C 0.3288(5) 0.6743(3) 0.7566(2) 0.0153(6) Uani 1 1 d . . . . .
C5 C 0.4635(5) 0.7437(3) 0.6721(2) 0.0145(6) Uani 1 1 d . . . . .
C3 C 0.0838(5) 0.4505(3) 0.7866(3) 0.0164(6) Uani 1 1 d . . . . .
C1 C 0.6604(5) 0.9506(3) 0.8192(3) 0.0156(6) Uani 1 1 d . . . . .
C11 C 0.0306(5) 0.3095(3) 0.7164(3) 0.0203(6) Uani 1 1 d . . . . .
H11A H -0.029234 0.328116 0.634469 0.030 Uiso 1 1 calc R U . . .
H11B H -0.085176 0.244309 0.746070 0.030 Uiso 1 1 calc R U . . .
H11C H 0.171706 0.264949 0.723297 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6143(5) 0.8730(3) 0.7020(3) 0.0161(6) Uani 1 1 d . . . . .
C6 C 0.4385(5) 0.6788(3) 0.5618(3) 0.0172(6) Uani 1 1 d . . . . .
H6 H 0.337235 0.591124 0.541746 0.021 Uiso 1 1 calc R U . . .
C12 C -0.1324(5) 0.5218(3) 0.7766(3) 0.0218(6) Uani 1 1 d . . . . .
H12A H -0.095379 0.612866 0.822096 0.033 Uiso 1 1 calc R U . . .
H12B H -0.249064 0.457678 0.806525 0.033 Uiso 1 1 calc R U . . .
H12C H -0.192307 0.540796 0.694782 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2027(6) 0.4275(3) 0.9109(3) 0.0229(6) Uani 1 1 d . . . . .
H10A H 0.348673 0.390836 0.911182 0.034 Uiso 1 1 calc R U . . .
H10B H 0.103033 0.357564 0.946681 0.034 Uiso 1 1 calc R U . . .
H10C H 0.233275 0.519311 0.955325 0.034 Uiso 1 1 calc R U . . .
C7 C 0.5596(5) 0.7407(3) 0.4813(3) 0.0216(6) Uani 1 1 d . . . . .
H7 H 0.539615 0.696769 0.406249 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7101(6) 0.8674(3) 0.5117(3) 0.0250(7) Uani 1 1 d . . . . .
H8 H 0.795014 0.909891 0.457451 0.030 Uiso 1 1 calc R U . . .
C9 C 0.7372(5) 0.9325(3) 0.6208(3) 0.0233(7) Uani 1 1 d . . . . .
H9 H 0.841369 1.019026 0.640552 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
S01 Na01 2.8455(14) 2_677 ?
S01 Na01 2.8447(14) . ?
S01 C1 1.717(3) . ?
Na01 Na01 3.538(2) 2_577 ?
Na01 Na01 3.634(2) 2_677 ?
Na01 O2 2.266(2) . ?
Na01 O1 2.463(2) 2_677 ?
Na01 O1 2.299(2) 1_455 ?
Na01 C1 2.955(3) 2_677 ?
O3 C2 1.328(3) . ?
O3 C3 1.491(3) . ?
O2 C2 1.216(3) . ?
O1 C1 1.236(4) . ?
C2 C5 1.499(4) . ?
C5 C4 1.407(4) . ?
C5 C6 1.402(4) . ?
C3 C11 1.516(4) . ?
C3 C12 1.517(4) . ?
C3 C10 1.516(4) . ?
C1 C4 1.512(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C4 C9 1.393(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.388(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?

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
Na01 S01 Na01 79.39(4) . 2_677 ?
C1 S01 Na01 90.18(9) . . ?
C1 S01 Na01 76.29(10) . 2_677 ?
S01 Na01 S01 100.61(4) . 2_677 ?
S01 Na01 Na01 50.32(3) . 2_677 ?
S01 Na01 Na01 91.66(5) 2_677 2_577 ?
S01 Na01 Na01 118.12(6) . 2_577 ?
S01 Na01 Na01 50.30(3) 2_677 2_677 ?
S01 Na01 C1 34.38(6) 2_677 2_677 ?
S01 Na01 C1 100.32(6) . 2_677 ?
Na01 Na01 Na01 113.06(6) 2_577 2_677 ?
O2 Na01 S01 103.68(7) . 2_677 ?
O2 Na01 S01 83.39(6) . . ?
O2 Na01 Na01 151.08(8) . 2_577 ?
O2 Na01 Na01 95.45(7) . 2_677 ?
O2 Na01 O1 109.09(9) . 1_455 ?
O2 Na01 O1 162.26(9) . 2_677 ?
O2 Na01 C1 138.04(9) . 2_677 ?
O1 Na01 S01 127.09(7) 1_455 2_677 ?
O1 Na01 S01 99.61(6) 2_677 . ?
O1 Na01 S01 58.59(6) 2_677 2_677 ?
O1 Na01 S01 123.13(7) 1_455 . ?
O1 Na01 Na01 154.15(8) 1_455 2_677 ?
O1 Na01 Na01 43.81(6) 1_455 2_577 ?
O1 Na01 Na01 73.90(6) 2_677 2_677 ?
O1 Na01 Na01 40.25(5) 2_677 2_577 ?
O1 Na01 O1 84.06(8) 1_455 2_677 ?
O1 Na01 C1 24.25(8) 2_677 2_677 ?
O1 Na01 C1 103.54(8) 1_455 2_677 ?
C1 Na01 Na01 61.16(6) 2_677 2_577 ?
C1 Na01 Na01 59.60(6) 2_677 2_677 ?
C2 O3 C3 121.5(2) . . ?
C2 O2 Na01 156.2(2) . . ?
Na01 O1 Na01 95.94(8) 1_655 2_677 ?
C1 O1 Na01 100.79(18) . 2_677 ?
C1 O1 Na01 140.02(19) . 1_655 ?
O3 C2 C5 111.1(2) . . ?
O2 C2 O3 125.3(3) . . ?
O2 C2 C5 123.6(3) . . ?
C4 C5 C2 121.0(2) . . ?
C6 C5 C2 119.5(2) . . ?
C6 C5 C4 119.5(3) . . ?
O3 C3 C11 102.0(2) . . ?
O3 C3 C12 109.2(2) . . ?
O3 C3 C10 110.1(2) . . ?
C11 C3 C12 110.3(2) . . ?
C10 C3 C11 110.6(2) . . ?
C10 C3 C12 113.9(2) . . ?
S01 C1 Na01 69.33(10) . 2_677 ?
O1 C1 S01 124.1(2) . . ?
O1 C1 Na01 54.95(15) . 2_677 ?
O1 C1 C4 118.5(2) . . ?
C4 C1 S01 117.2(2) . . ?
C4 C1 Na01 173.4(2) . 2_677 ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C5 C4 C1 124.3(3) . . ?
C9 C4 C5 118.8(3) . . ?
C9 C4 C1 116.9(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C7 H7 120.4 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C4 C9 H9 119.5 . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 H9 119.5 . . ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S01 C1 C4 C5 -98.7(3) . . . . ?
S01 C1 C4 C9 83.6(3) . . . . ?
Na01 S01 C1 Na01 -79.03(5) . . . 2_677 ?
Na01 S01 C1 O1 -4.2(2) 2_677 . . . ?
Na01 S01 C1 O1 -83.2(2) . . . . ?
Na01 S01 C1 C4 102.2(2) . . . . ?
Na01 S01 C1 C4 -178.7(2) 2_677 . . . ?
Na01 O2 C2 O3 -130.1(4) . . . . ?
Na01 O2 C2 C5 50.0(6) . . . . ?
Na01 O1 C1 S01 -108.2(3) 1_655 . . . ?
Na01 O1 C1 S01 4.8(3) 2_677 . . . ?
Na01 O1 C1 Na01 -113.0(3) 1_655 . . 2_677 ?
Na01 O1 C1 C4 179.3(2) 2_677 . . . ?
Na01 O1 C1 C4 66.2(4) 1_655 . . . ?
O3 C2 C5 C4 -163.3(2) . . . . ?
O3 C2 C5 C6 16.7(4) . . . . ?
O2 C2 C5 C4 16.6(4) . . . . ?
O2 C2 C5 C6 -163.3(3) . . . . ?
O1 C1 C4 C5 86.4(3) . . . . ?
O1 C1 C4 C9 -91.2(3) . . . . ?
C2 O3 C3 C11 176.7(2) . . . . ?
C2 O3 C3 C12 60.0(3) . . . . ?
C2 O3 C3 C10 -65.8(3) . . . . ?
C2 C5 C4 C1 1.8(4) . . . . ?
C2 C5 C4 C9 179.4(3) . . . . ?
C2 C5 C6 C7 179.6(3) . . . . ?
C5 C4 C9 C8 1.0(5) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C3 O3 C2 O2 7.5(4) . . . . ?
C3 O3 C2 C5 -172.5(2) . . . . ?
C1 C4 C9 C8 178.7(3) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C6 C5 C4 C1 -178.2(3) . . . . ?
C6 C5 C4 C9 -0.7(4) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 C4 -0.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran'
_chemical_properties_physical    Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p2_n_neu
_database_code_depnum_ccdc_archive 'CCDC 2161289'
loop_
_audit_author_name
_audit_author_address
'Susanne Margot Rupf'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2022-03-23 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_p2_n_neu            
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        195 Ang**3
RESPONSE: caused by lost solvent molecules 
;
# Added during the CSD deposition process: Wednesday 23 March 2022 10:08 AM
# end Validation Reply Form

_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H104 K8 O24 S8'
_chemical_formula_sum            'C96 H104 K8 O24 S8'
_chemical_formula_weight         2211.07
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   15.1783(13)
_cell_length_b                   6.6961(6)
_cell_length_c                   30.176(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.412(3)
_cell_angle_gamma                90
_cell_volume                     2970.4(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9965
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.380
_cell_measurement_theta_min      2.771
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6098
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0871 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.8183.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            48719
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.452
_diffrn_reflns_theta_min         2.090
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5588
_reflns_number_total             5700
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.858
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5700
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0821
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1446P)²+8.3895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2414
_refine_ls_wR_factor_ref         0.2426
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.500(3)
 0.500(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C100) = Uanis(C101)
4.a Aromatic/amide H refined with riding coordinates:
 C202(H202), C102(H102), C203(H203), C104(H104), C205(H205), C105(H105),
 C103(H103), C204(H204)
4.b Idealised Me refined as rotating group:
 C209(H20A,H20B,H20C), C110(H11A,H11B,H11C), C109(H10A,H10B,H10C), C211(H21A,
 H21B,H21C), C207(H20D,H20E,H20F), C111(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.61697(9) 0.1767(2) 0.71063(4) 0.0200(3) Uani 1 1 d . . . . .
S1 S 0.55678(11) 0.2410(3) 0.80329(5) 0.0265(4) Uani 1 1 d . . . . .
C101 C 0.6982(4) 0.1962(8) 0.87741(18) 0.0160(8) Uani 1 1 d . . . . .
C201 C 0.5689(4) 0.6962(9) 0.62492(19) 0.0186(12) Uani 1 1 d . . . . .
O202 O 0.3716(3) 0.3932(6) 0.58371(14) 0.0191(9) Uani 1 1 d . . . . .
O200 O 0.6648(3) 0.5943(8) 0.69882(14) 0.0307(11) Uani 1 1 d . . . . .
O102 O 0.5521(3) -0.1097(6) 0.92637(14) 0.0204(9) Uani 1 1 d . . . . .
O201 O 0.4938(3) 0.3025(7) 0.63998(15) 0.0270(10) Uani 1 1 d . . . . .
C202 C 0.6159(4) 0.8462(9) 0.6086(2) 0.0198(12) Uani 1 1 d . . . . .
H202 H 0.661661 0.918857 0.629645 0.024 Uiso 1 1 calc R U . . .
C100 C 0.6643(4) 0.1635(8) 0.82683(18) 0.0160(8) Uani 1 1 d . . . . .
C210 C 0.5043(4) 0.5867(8) 0.59362(19) 0.0161(11) Uani 1 1 d . . . . .
C102 C 0.7600(4) 0.3489(9) 0.8922(2) 0.0208(12) Uani 1 1 d . . . . .
H102 H 0.783050 0.420221 0.870303 0.025 Uiso 1 1 calc R U . . .
C106 C 0.6673(4) 0.0895(9) 0.91104(19) 0.0143(11) Uani 1 1 d . . . . .
C203 C 0.5976(4) 0.8912(9) 0.5632(2) 0.0207(12) Uani 1 1 d . . . . .
H203 H 0.629779 0.995988 0.552928 0.025 Uiso 1 1 calc R U . . .
C104 C 0.7572(4) 0.2994(9) 0.97047(19) 0.0205(13) Uani 1 1 d . . . . .
H104 H 0.776765 0.336324 1.001781 0.025 Uiso 1 1 calc R U . . .
C205 C 0.4845(4) 0.6323(8) 0.54755(19) 0.0182(12) Uani 1 1 d . . . . .
H205 H 0.438521 0.560367 0.526490 0.022 Uiso 1 1 calc R U . . .
C200 C 0.5861(4) 0.6649(9) 0.67642(19) 0.0216(12) Uani 1 1 d . . . . .
C105 C 0.6955(4) 0.1412(9) 0.95682(19) 0.0186(12) Uani 1 1 d . . . . .
H105 H 0.673249 0.069782 0.978975 0.022 Uiso 1 1 calc R U . . .
C108 C 0.4836(4) -0.2719(9) 0.9200(2) 0.0218(12) Uani 1 1 d . . . . .
C107 C 0.6059(4) -0.0843(8) 0.89743(18) 0.0154(11) Uani 1 1 d . . . . .
C206 C 0.4574(4) 0.4106(9) 0.60933(18) 0.0194(12) Uani 1 1 d . . . . .
C103 C 0.7889(4) 0.4005(10) 0.9375(2) 0.0249(13) Uani 1 1 d . . . . .
H103 H 0.831163 0.506655 0.946389 0.030 Uiso 1 1 calc R U . . .
C204 C 0.5322(4) 0.7841(9) 0.53196(19) 0.0217(12) Uani 1 1 d . . . . .
H204 H 0.519884 0.813831 0.500228 0.026 Uiso 1 1 calc R U . . .
C209 C 0.3497(5) 0.0297(10) 0.5839(3) 0.0365(17) Uani 1 1 d . . . . .
H20A H 0.360769 0.032116 0.553254 0.055 Uiso 1 1 calc R U . . .
H20B H 0.305764 -0.075734 0.585378 0.055 Uiso 1 1 calc R U . . .
H20C H 0.406975 0.003327 0.606631 0.055 Uiso 1 1 calc R U . . .
C110 C 0.5289(5) -0.4723(9) 0.9211(2) 0.0284(15) Uani 1 1 d . . . . .
H11A H 0.548232 -0.491880 0.892762 0.043 Uiso 1 1 calc R U . . .
H11B H 0.485876 -0.577701 0.924033 0.043 Uiso 1 1 calc R U . . .
H11C H 0.582088 -0.477999 0.947310 0.043 Uiso 1 1 calc R U . . .
C208 C 0.3125(4) 0.2275(9) 0.5937(2) 0.0249(13) Uani 1 1 d . . . . .
C109 C 0.4458(5) -0.2414(11) 0.9626(2) 0.0327(16) Uani 1 1 d . . . . .
H10A H 0.495560 -0.252823 0.990308 0.049 Uiso 1 1 calc R U . . .
H10B H 0.399799 -0.343415 0.963085 0.049 Uiso 1 1 calc R U . . .
H10C H 0.418230 -0.108548 0.961434 0.049 Uiso 1 1 calc R U . . .
C211 C 0.2237(4) 0.2721(12) 0.5577(3) 0.0422(19) Uani 1 1 d . . . . .
H21A H 0.196358 0.394458 0.566084 0.063 Uiso 1 1 calc R U . . .
H21B H 0.181372 0.160462 0.556263 0.063 Uiso 1 1 calc R U . . .
H21C H 0.236805 0.289867 0.527724 0.063 Uiso 1 1 calc R U . . .
C207 C 0.3018(7) 0.2401(14) 0.6420(3) 0.052(2) Uani 1 1 d . . . . .
H20D H 0.360107 0.210183 0.663603 0.078 Uiso 1 1 calc R U . . .
H20E H 0.256003 0.143291 0.646084 0.078 Uiso 1 1 calc R U . . .
H20F H 0.282298 0.375104 0.647826 0.078 Uiso 1 1 calc R U . . .
C111 C 0.4119(5) -0.2277(12) 0.8764(3) 0.0400(18) Uani 1 1 d . . . . .
H11D H 0.388443 -0.092157 0.877865 0.060 Uiso 1 1 calc R U . . .
H11E H 0.362004 -0.323889 0.872988 0.060 Uiso 1 1 calc R U . . .
H11F H 0.438849 -0.238449 0.850179 0.060 Uiso 1 1 calc R U . . .
O100 O 0.7178(3) 0.0899(8) 0.80513(14) 0.0278(10) Uani 1 1 d . . . . .
K2 K 0.84388(11) 0.6782(2) 0.70769(4) 0.0306(4) Uani 1 1 d . . . . .
S2 S 0.50520(11) 0.7452(3) 0.70094(6) 0.0335(4) Uani 1 1 d . . . . .
O101 O 0.6059(3) -0.1914(6) 0.86506(14) 0.0236(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
K1 K1 4.144(2) 2_656 ?
K1 S1 3.180(2) . ?
K1 O200 2.933(5) . ?
K1 O201 2.601(4) . ?
K1 C100 3.401(5) . ?
K1 C200 3.425(6) . ?
K1 O100 2.939(4) . ?
K1 O100 2.730(5) 2_656 ?
K1 K2 4.813(2) 1_545 ?
K1 K2 4.120(2) 2_656 ?
K1 K2 4.104(2) 2_646 ?
K1 S2 3.326(2) 1_545 ?
S1 C100 1.691(6) . ?
S1 K2 3.347(2) 2_656 ?
C101 C100 1.501(7) . ?
C101 C102 1.384(8) . ?
C101 C106 1.413(8) . ?
C201 C202 1.390(9) . ?
C201 C210 1.389(8) . ?
C201 C200 1.525(8) . ?
O202 C206 1.343(7) . ?
O202 C208 1.504(7) . ?
O200 C200 1.305(8) . ?
O200 K2 2.912(5) 2_656 ?
O200 K2 2.723(5) . ?
O102 C108 1.482(7) . ?
O102 C107 1.347(7) . ?
O201 C206 1.196(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.363(8) . ?
C100 O100 1.262(7) . ?
C100 K2 3.405(6) 2_646 ?
C210 C205 1.382(8) . ?
C210 C206 1.513(8) . ?
C102 H102 0.9500 . ?
C102 C103 1.373(9) . ?
C106 C105 1.385(8) . ?
C106 C107 1.484(7) . ?
C203 H203 0.9500 . ?
C203 C204 1.387(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.406(9) . ?
C104 C103 1.384(9) . ?
C205 H205 0.9500 . ?
C205 C204 1.395(8) . ?
C200 K2 3.394(6) 2_656 ?
C200 S2 1.673(7) . ?
C105 H105 0.9500 . ?
C108 C110 1.505(9) . ?
C108 C109 1.547(9) . ?
C108 C111 1.512(10) . ?
C107 O101 1.212(7) . ?
C103 H103 0.9500 . ?
C204 H204 0.9500 . ?
C209 H20A 0.9800 . ?
C209 H20B 0.9800 . ?
C209 H20C 0.9800 . ?
C209 C208 1.498(9) . ?
C110 H11A 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C208 C211 1.535(10) . ?
C208 C207 1.510(10) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C207 H20D 0.9800 . ?
C207 H20E 0.9800 . ?
C207 H20F 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
O100 K2 2.906(5) 2_646 ?
K2 K2 4.274(3) 2_656 ?
K2 S2 3.147(2) 2_656 ?
K2 O101 2.645(4) 2_666 ?

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
K1 K1 K2 53.91(3) 2_656 1_545 ?
S1 K1 K1 87.02(5) . 2_656 ?
S1 K1 C100 29.55(10) . . ?
S1 K1 C200 95.05(11) . . ?
S1 K1 K2 67.19(4) . 2_646 ?
S1 K1 K2 52.68(4) . 2_656 ?
S1 K1 K2 118.28(5) . 1_545 ?
S1 K1 S2 86.74(5) . 1_545 ?
O200 K1 K1 80.47(9) . 2_656 ?
O200 K1 S1 96.41(10) . . ?
O200 K1 C100 98.92(13) . . ?
O200 K1 C200 21.99(13) . . ?
O200 K1 O100 102.81(13) . . ?
O200 K1 K2 44.96(9) . 2_656 ?
O200 K1 K2 117.33(9) . 1_545 ?
O200 K1 K2 147.70(9) . 2_646 ?
O200 K1 S2 162.49(10) . 1_545 ?
O201 K1 K1 150.33(11) . 2_656 ?
O201 K1 S1 111.82(12) . . ?
O201 K1 O200 74.97(13) . . ?
O201 K1 C100 141.06(15) . . ?
O201 K1 C200 55.07(14) . . ?
O201 K1 O100 115.49(14) . 2_656 ?
O201 K1 O100 162.48(15) . . ?
O201 K1 K2 125.53(11) . 1_545 ?
O201 K1 K2 136.29(11) . 2_646 ?
O201 K1 K2 101.16(11) . 2_656 ?
O201 K1 S2 87.85(11) . 1_545 ?
C100 K1 K1 58.88(10) . 2_656 ?
C100 K1 C200 108.27(13) . . ?
C100 K1 K2 52.96(9) . 2_646 ?
C100 K1 K2 91.86(10) . 1_545 ?
C100 K1 K2 56.11(9) . 2_656 ?
C200 K1 K1 102.32(10) . 2_656 ?
C200 K1 K2 134.52(11) . 1_545 ?
C200 K1 K2 161.06(10) . 2_646 ?
C200 K1 K2 52.48(10) . 2_656 ?
O100 K1 K1 45.03(9) 2_656 2_656 ?
O100 K1 K1 41.08(9) . 2_656 ?
O100 K1 S1 50.78(9) . . ?
O100 K1 S1 131.28(10) 2_656 . ?
O100 K1 O200 85.18(15) 2_656 . ?
O100 K1 C100 21.42(13) . . ?
O100 K1 C100 101.92(13) 2_656 . ?
O100 K1 C200 102.32(15) 2_656 . ?
O100 K1 C200 118.70(14) . . ?
O100 K1 O100 81.26(14) 2_656 . ?
O100 K1 K2 106.01(11) 2_656 2_656 ?
O100 K1 K2 67.54(10) . 2_656 ?
O100 K1 K2 71.26(10) . 1_545 ?
O100 K1 K2 85.96(11) 2_656 2_646 ?
O100 K1 K2 32.46(11) 2_656 1_545 ?
O100 K1 K2 45.08(10) . 2_646 ?
O100 K1 S2 105.69(11) 2_656 1_545 ?
O100 K1 S2 92.54(11) . 1_545 ?
K2 K1 K1 71.39(3) 2_646 2_656 ?
K2 K1 K1 71.47(3) 2_656 2_656 ?
K2 K1 K2 56.61(4) 2_646 1_545 ?
K2 K1 K2 109.02(4) 2_646 2_656 ?
K2 K1 K2 125.38(3) 2_656 1_545 ?
S2 K1 K1 116.95(4) 1_545 2_656 ?
S2 K1 C100 92.31(10) 1_545 . ?
S2 K1 C200 140.72(11) 1_545 . ?
S2 K1 K2 139.02(5) 1_545 2_656 ?
S2 K1 K2 48.75(4) 1_545 2_646 ?
S2 K1 K2 75.38(4) 1_545 1_545 ?
K1 S1 K2 78.25(5) . 2_656 ?
C100 S1 K1 82.48(19) . . ?
C100 S1 K2 84.2(2) . 2_656 ?
C102 C101 C100 118.0(5) . . ?
C102 C101 C106 117.5(5) . . ?
C106 C101 C100 124.5(5) . . ?
C202 C201 C200 119.1(5) . . ?
C210 C201 C202 118.6(5) . . ?
C210 C201 C200 122.2(6) . . ?
C206 O202 C208 119.3(5) . . ?
C200 O200 K1 100.7(4) . . ?
C200 O200 K2 100.1(4) . 2_656 ?
C200 O200 K2 137.6(4) . . ?
K2 O200 K1 117.13(16) . . ?
K2 O200 K1 89.66(12) 2_656 . ?
K2 O200 K2 98.60(15) . 2_656 ?
C107 O102 C108 121.8(4) . . ?
C206 O201 K1 158.4(4) . . ?
C201 C202 H202 119.3 . . ?
C203 C202 C201 121.4(6) . . ?
C203 C202 H202 119.3 . . ?
K1 C100 K2 74.17(11) . 2_646 ?
S1 C100 K1 67.97(17) . . ?
S1 C100 K2 101.9(2) . 2_646 ?
C101 C100 K1 167.4(4) . . ?
C101 C100 S1 115.6(4) . . ?
C101 C100 K2 115.3(3) . 2_646 ?
O100 C100 K1 58.2(3) . . ?
O100 C100 S1 125.4(4) . . ?
O100 C100 C101 118.9(5) . . ?
O100 C100 K2 56.5(3) . 2_646 ?
C201 C210 C206 120.4(5) . . ?
C205 C210 C201 120.5(6) . . ?
C205 C210 C206 119.1(5) . . ?
C101 C102 H102 119.0 . . ?
C103 C102 C101 122.0(5) . . ?
C103 C102 H102 119.0 . . ?
C101 C106 C107 119.7(5) . . ?
C105 C106 C101 121.0(5) . . ?
C105 C106 C107 119.3(5) . . ?
C202 C203 H203 120.0 . . ?
C202 C203 C204 120.1(6) . . ?
C204 C203 H203 120.0 . . ?
C105 C104 H104 120.5 . . ?
C103 C104 H104 120.5 . . ?
C103 C104 C105 118.9(5) . . ?
C210 C205 H205 120.0 . . ?
C210 C205 C204 120.0(5) . . ?
C204 C205 H205 120.0 . . ?
C201 C200 K1 114.5(4) . . ?
C201 C200 K2 167.7(4) . 2_656 ?
C201 C200 S2 116.6(5) . . ?
O200 C200 K1 57.3(3) . . ?
O200 C200 C201 118.7(5) . . ?
O200 C200 K2 57.6(3) . 2_656 ?
O200 C200 S2 124.4(4) . . ?
K2 C200 K1 74.35(12) 2_656 . ?
S2 C200 K1 103.5(2) . . ?
S2 C200 K2 67.15(18) . 2_656 ?
C106 C105 C104 119.9(5) . . ?
C106 C105 H105 120.0 . . ?
C104 C105 H105 120.0 . . ?
O102 C108 C110 110.4(5) . . ?
O102 C108 C109 100.8(5) . . ?
O102 C108 C111 107.4(5) . . ?
C110 C108 C109 111.1(5) . . ?
C110 C108 C111 114.9(6) . . ?
C111 C108 C109 111.2(6) . . ?
O102 C107 C106 111.1(5) . . ?
O101 C107 O102 124.7(5) . . ?
O101 C107 C106 124.1(5) . . ?
O202 C206 C210 110.6(5) . . ?
O201 C206 O202 126.0(6) . . ?
O201 C206 C210 123.4(6) . . ?
C102 C103 C104 120.7(6) . . ?
C102 C103 H103 119.7 . . ?
C104 C103 H103 119.7 . . ?
C203 C204 C205 119.4(5) . . ?
C203 C204 H204 120.3 . . ?
C205 C204 H204 120.3 . . ?
H20A C209 H20B 109.5 . . ?
H20A C209 H20C 109.5 . . ?
H20B C209 H20C 109.5 . . ?
C208 C209 H20A 109.5 . . ?
C208 C209 H20B 109.5 . . ?
C208 C209 H20C 109.5 . . ?
C108 C110 H11A 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11A C110 H11B 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
O202 C208 C211 100.2(5) . . ?
O202 C208 C207 111.4(5) . . ?
C209 C208 O202 109.8(5) . . ?
C209 C208 C211 109.9(6) . . ?
C209 C208 C207 112.1(7) . . ?
C207 C208 C211 112.8(7) . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
C208 C211 H21A 109.5 . . ?
C208 C211 H21B 109.5 . . ?
C208 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C208 C207 H20D 109.5 . . ?
C208 C207 H20E 109.5 . . ?
C208 C207 H20F 109.5 . . ?
H20D C207 H20E 109.5 . . ?
H20D C207 H20F 109.5 . . ?
H20E C207 H20F 109.5 . . ?
C108 C111 H11D 109.5 . . ?
C108 C111 H11E 109.5 . . ?
C108 C111 H11F 109.5 . . ?
H11D C111 H11E 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
K1 O100 K1 93.89(13) 2_656 . ?
K1 O100 K2 117.27(17) 2_656 2_646 ?
C100 O100 K1 138.1(4) . 2_656 ?
C100 O100 K1 100.3(3) . . ?
C100 O100 K2 102.2(4) . 2_646 ?
K2 O100 K1 89.19(13) 2_646 . ?
K1 K2 K1 109.02(4) 2_666 2_656 ?
K1 K2 K1 54.70(4) 2_666 1_565 ?
K1 K2 K1 123.47(4) 2_656 1_565 ?
K1 K2 K2 70.10(3) 2_666 2_656 ?
K1 K2 K2 70.18(3) 2_656 2_656 ?
S1 K2 K1 140.31(5) 2_656 2_666 ?
S1 K2 K1 161.91(5) 2_656 1_565 ?
S1 K2 K1 49.08(4) 2_656 2_656 ?
S1 K2 C100 141.94(11) 2_656 2_666 ?
S1 K2 C200 92.63(10) 2_656 2_656 ?
S1 K2 K2 116.30(4) 2_656 2_656 ?
O200 K2 K1 84.89(10) 2_656 1_565 ?
O200 K2 K1 45.38(11) 2_656 2_656 ?
O200 K2 K1 56.19(11) . 1_565 ?
O200 K2 K1 83.25(10) . 2_656 ?
O200 K2 K1 102.63(12) . 2_666 ?
O200 K2 K1 67.03(10) 2_656 2_666 ?
O200 K2 S1 105.85(12) . 2_656 ?
O200 K2 S1 93.28(11) 2_656 2_656 ?
O200 K2 O200 76.74(14) . 2_656 ?
O200 K2 C100 118.27(14) 2_656 2_666 ?
O200 K2 C100 101.97(15) . 2_666 ?
O200 K2 C200 22.25(14) 2_656 2_656 ?
O200 K2 C200 98.32(15) . 2_656 ?
O200 K2 O100 84.39(15) . 2_666 ?
O200 K2 K2 39.05(9) 2_656 2_656 ?
O200 K2 K2 42.35(10) . 2_656 ?
O200 K2 S2 51.48(9) 2_656 2_656 ?
O200 K2 S2 127.35(11) . 2_656 ?
C100 K2 K1 52.87(9) 2_666 2_666 ?
C100 K2 K1 51.10(10) 2_666 1_565 ?
C100 K2 K1 161.74(10) 2_666 2_656 ?
C100 K2 K2 101.76(10) 2_666 2_656 ?
C200 K2 K1 92.35(10) 2_656 1_565 ?
C200 K2 K1 53.18(10) 2_656 2_656 ?
C200 K2 K1 56.02(10) 2_656 2_666 ?
C200 K2 C100 108.57(14) 2_656 2_666 ?
C200 K2 K2 57.90(11) 2_656 2_656 ?
O100 K2 K1 45.73(9) 2_666 2_666 ?
O100 K2 K1 147.84(9) 2_666 2_656 ?
O100 K2 K1 30.27(9) 2_666 1_565 ?
O100 K2 S1 162.67(10) 2_666 2_656 ?
O100 K2 O200 102.79(13) 2_666 2_656 ?
O100 K2 C100 21.24(13) 2_666 2_666 ?
O100 K2 C200 99.78(13) 2_666 2_656 ?
O100 K2 K2 80.74(9) 2_666 2_656 ?
O100 K2 S2 96.97(10) 2_666 2_656 ?
K2 K2 K1 53.30(3) 2_656 1_565 ?
S2 K2 K1 52.62(4) 2_656 2_666 ?
S2 K2 K1 104.66(5) 2_656 1_565 ?
S2 K2 K1 68.10(5) 2_656 2_656 ?
S2 K2 S1 87.93(6) 2_656 2_656 ?
S2 K2 C100 95.45(11) 2_656 2_666 ?
S2 K2 C200 29.33(11) 2_656 2_656 ?
S2 K2 K2 85.69(5) 2_656 2_656 ?
O101 K2 K1 137.50(10) 2_666 2_656 ?
O101 K2 K1 98.13(10) 2_666 1_565 ?
O101 K2 K1 101.61(11) 2_666 2_666 ?
O101 K2 S1 88.67(10) 2_666 2_656 ?
O101 K2 O200 118.24(14) 2_666 . ?
O101 K2 O200 163.71(15) 2_666 2_656 ?
O101 K2 C100 55.04(13) 2_666 2_666 ?
O101 K2 C200 141.54(16) 2_666 2_656 ?
O101 K2 O100 74.09(12) 2_666 2_666 ?
O101 K2 K2 150.29(11) 2_666 2_656 ?
O101 K2 S2 112.51(12) 2_666 2_656 ?
C200 S2 K1 84.5(2) . 1_565 ?
C200 S2 K2 83.5(2) . 2_656 ?
K2 S2 K1 78.62(5) 2_656 1_565 ?
C107 O101 K2 157.3(4) . 2_646 ?

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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 S1 C100 C101 166.8(4) . . . . ?
K1 S1 C100 O100 -10.1(5) . . . . ?
K1 S1 C100 K2 -67.28(13) . . . 2_646 ?
K1 O200 C200 C201 -102.1(5) . . . . ?
K1 O200 C200 K2 91.59(19) . . . 2_656 ?
K1 O200 C200 S2 84.1(5) . . . . ?
K1 O201 C206 O202 -169.0(8) . . . . ?
K1 O201 C206 C210 12.3(15) . . . . ?
K1 C100 O100 K1 107.9(5) . . . 2_656 ?
K1 C100 O100 K2 -91.4(2) . . . 2_646 ?
K1 C200 S2 K1 145.41(16) . . . 1_565 ?
K1 C200 S2 K2 66.27(15) . . . 2_656 ?
S1 C100 O100 K1 118.9(5) . . . 2_656 ?
S1 C100 O100 K1 11.0(5) . . . . ?
S1 C100 O100 K2 -80.4(5) . . . 2_646 ?
C101 C100 O100 K1 -165.8(4) . . . . ?
C101 C100 O100 K1 -58.0(8) . . . 2_656 ?
C101 C100 O100 K2 102.8(5) . . . 2_646 ?
C101 C102 C103 C104 0.3(10) . . . . ?
C101 C106 C105 C104 -1.3(8) . . . . ?
C101 C106 C107 O102 -151.8(5) . . . . ?
C101 C106 C107 O101 29.8(8) . . . . ?
C201 C202 C203 C204 -1.2(9) . . . . ?
C201 C210 C205 C204 2.6(9) . . . . ?
C201 C210 C206 O202 147.1(5) . . . . ?
C201 C210 C206 O201 -34.0(8) . . . . ?
C201 C200 S2 K1 -87.9(4) . . . 1_565 ?
C201 C200 S2 K2 -167.1(5) . . . 2_656 ?
O200 C200 S2 K1 86.0(5) . . . 1_565 ?
O200 C200 S2 K2 6.9(5) . . . 2_656 ?
O102 C107 O101 K2 -179.5(7) . . . 2_646 ?
C202 C201 C210 C205 -2.9(8) . . . . ?
C202 C201 C210 C206 174.7(5) . . . . ?
C202 C201 C200 K1 -133.8(5) . . . . ?
C202 C201 C200 O200 -69.2(8) . . . . ?
C202 C201 C200 K2 0(2) . . . 2_656 ?
C202 C201 C200 S2 105.1(6) . . . . ?
C202 C203 C204 C205 0.9(9) . . . . ?
C100 C101 C102 C103 174.5(6) . . . . ?
C100 C101 C106 C105 -173.8(5) . . . . ?
C100 C101 C106 C107 8.0(8) . . . . ?
C210 C201 C202 C203 2.2(9) . . . . ?
C210 C201 C200 K1 49.5(7) . . . . ?
C210 C201 C200 O200 114.2(7) . . . . ?
C210 C201 C200 K2 -176.4(17) . . . 2_656 ?
C210 C201 C200 S2 -71.5(7) . . . . ?
C210 C205 C204 C203 -1.6(9) . . . . ?
C102 C101 C100 K1 -1(2) . . . . ?
C102 C101 C100 S1 -105.4(6) . . . . ?
C102 C101 C100 O100 71.7(7) . . . . ?
C102 C101 C100 K2 135.9(4) . . . 2_646 ?
C102 C101 C106 C105 2.3(8) . . . . ?
C102 C101 C106 C107 -175.9(5) . . . . ?
C106 C101 C100 K1 174.6(14) . . . . ?
C106 C101 C100 S1 70.7(7) . . . . ?
C106 C101 C100 O100 -112.2(7) . . . . ?
C106 C101 C100 K2 -48.0(7) . . . 2_646 ?
C106 C101 C102 C103 -1.8(9) . . . . ?
C106 C107 O101 K2 -1.2(14) . . . 2_646 ?
C205 C210 C206 O202 -35.3(7) . . . . ?
C205 C210 C206 O201 143.6(6) . . . . ?
C200 C201 C202 C203 -174.6(6) . . . . ?
C200 C201 C210 C205 173.8(5) . . . . ?
C200 C201 C210 C206 -8.6(8) . . . . ?
C105 C106 C107 O102 30.0(7) . . . . ?
C105 C106 C107 O101 -148.5(6) . . . . ?
C105 C104 C103 C102 0.7(9) . . . . ?
C108 O102 C107 C106 179.2(5) . . . . ?
C108 O102 C107 O101 -2.3(9) . . . . ?
C107 O102 C108 C110 59.6(7) . . . . ?
C107 O102 C108 C109 177.1(5) . . . . ?
C107 O102 C108 C111 -66.4(7) . . . . ?
C107 C106 C105 C104 176.9(5) . . . . ?
C206 O202 C208 C209 -65.9(7) . . . . ?
C206 O202 C208 C211 178.5(5) . . . . ?
C206 O202 C208 C207 59.0(8) . . . . ?
C206 C210 C205 C204 -175.0(5) . . . . ?
C103 C104 C105 C106 -0.3(9) . . . . ?
C208 O202 C206 O201 1.4(9) . . . . ?
C208 O202 C206 C210 -179.8(5) . . . . ?
K2 S1 C100 K1 -78.87(5) 2_656 . . . ?
K2 S1 C100 C101 88.0(4) 2_656 . . . ?
K2 S1 C100 O100 -89.0(5) 2_656 . . . ?
K2 S1 C100 K2 -146.15(15) 2_656 . . 2_646 ?
K2 O200 C200 K1 153.6(6) . . . . ?
K2 O200 C200 K1 -91.59(19) 2_656 . . . ?
K2 O200 C200 C201 166.3(4) 2_656 . . . ?
K2 O200 C200 C201 51.5(8) . . . . ?
K2 O200 C200 K2 -114.9(6) . . . 2_656 ?
K2 O200 C200 S2 -7.5(6) 2_656 . . . ?
K2 O200 C200 S2 -122.4(5) . . . . ?
K2 C100 O100 K1 -160.7(6) 2_646 . . 2_656 ?
K2 C100 O100 K1 91.4(2) 2_646 . . . ?
K2 C200 S2 K1 79.14(5) 2_656 . . 1_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.500(3)
2 0.500(3)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran, pentane'
_chemical_properties_physical    Hygroscopic
