# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2027176'
loop_
_audit_author_name
_audit_author_address
'SHANMUGAM MAHESWARAN'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2020-09-23 deposited with the CCDC.	2020-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H84 Co Li N3 O6'
_chemical_formula_sum            'C48 H84 Co Li N3 O6'
_chemical_formula_weight         865.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8897(4)
_cell_length_b                   21.2774(6)
_cell_length_c                   11.9691(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.656(4)
_cell_angle_gamma                90
_cell_volume                     2540.26(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17849
_cell_measurement_theta_min      1.904
_cell_measurement_theta_max      31.060

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.383
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34157
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.858
_diffrn_reflns_theta_max         31.185
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14276
_reflns_number_gt                12164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.833
_reflns_Friedel_fraction_full    0.992

_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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;

_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER Shelxtl'
_computing_publication_material  'BRUKER Shelxtl'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.103(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 4551 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14276
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.84304(5) 0.45042(2) 0.70615(4) 0.01867(14) Uani 1 1 d . . . . .
O51S O 0.2556(3) 0.65097(14) 0.2298(3) 0.0300(7) Uani 1 1 d . . . . .
O52S O 0.4852(3) 0.70908(14) 0.2605(3) 0.0276(6) Uani 1 1 d . . . . .
O32S O 0.3268(4) 0.66757(15) -0.0047(3) 0.0322(7) Uani 1 1 d . . . . .
O31S O 0.2713(3) 0.55175(14) 0.0504(3) 0.0283(7) Uani 1 1 d . . . . .
O11S O 0.4990(4) 0.56476(16) 0.3240(3) 0.0399(9) Uani 1 1 d . . . . .
O12S O 0.5819(4) 0.5886(2) 0.1517(4) 0.0457(9) Uani 1 1 d . . . . .
N11 N 0.7065(3) 0.40181(17) 0.5804(3) 0.0244(7) Uani 1 1 d . . . . .
H11 H 0.743894 0.379042 0.541200 0.029 Uiso 1 1 calc R U . . .
N51 N 0.9160(4) 0.42695(16) 0.8757(3) 0.0242(7) Uani 1 1 d . . . . .
H51 H 0.908868 0.457212 0.922906 0.029 Uiso 1 1 calc R U . . .
N31 N 0.9357(4) 0.51569(15) 0.6587(3) 0.0221(7) Uani 1 1 d . . . . .
H31 H 1.004052 0.499571 0.647099 0.027 Uiso 1 1 calc R U . . .
C39 C 0.6228(5) 0.6264(2) 0.7047(4) 0.0306(9) Uani 1 1 d . . . . .
H39A H 0.573331 0.604577 0.745891 0.046 Uiso 1 1 calc R U . . .
H39B H 0.648083 0.668426 0.739820 0.046 Uiso 1 1 calc R U . . .
H39C H 0.565993 0.629982 0.617514 0.046 Uiso 1 1 calc R U . . .
C35 C 0.8278(5) 0.68200(19) 0.6363(4) 0.0262(8) Uani 1 1 d . . . . .
H35 H 0.763898 0.707009 0.651501 0.031 Uiso 1 1 calc R U . . .
C33S C 0.2925(5) 0.4856(2) 0.0694(5) 0.0352(11) Uani 1 1 d . . . . .
H33A H 0.317769 0.475962 0.155863 0.053 Uiso 1 1 calc R U . . .
H33B H 0.209823 0.463177 0.020185 0.053 Uiso 1 1 calc R U . . .
H33C H 0.364508 0.472399 0.045177 0.053 Uiso 1 1 calc R U . . .
C20 C 0.5576(5) 0.42896(19) 0.7301(4) 0.0266(8) Uani 1 1 d . . . . .
H20 H 0.638732 0.453787 0.738365 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4706(6) 0.4709(2) 0.7725(6) 0.0425(12) Uani 1 1 d . . . . .
H22A H 0.521298 0.482947 0.857794 0.064 Uiso 1 1 calc R U . . .
H22B H 0.444790 0.508683 0.721610 0.064 Uiso 1 1 calc R U . . .
H22C H 0.389807 0.447832 0.765378 0.064 Uiso 1 1 calc R U . . .
C19 C 0.5009(6) 0.3368(3) 0.2026(4) 0.0381(11) Uani 1 1 d . . . . .
H19A H 0.559843 0.324616 0.162299 0.057 Uiso 1 1 calc R U . . .
H19B H 0.432887 0.304199 0.189205 0.057 Uiso 1 1 calc R U . . .
H19C H 0.456762 0.376710 0.168504 0.057 Uiso 1 1 calc R U . . .
C13 C 0.3539(5) 0.3963(2) 0.5463(4) 0.0308(9) Uani 1 1 d . . . . .
H13 H 0.301989 0.407173 0.591092 0.037 Uiso 1 1 calc R U . . .
C52S C 0.4300(6) 0.7202(2) 0.3476(4) 0.0338(10) Uani 1 1 d . . . . .
H52A H 0.451496 0.763453 0.380382 0.041 Uiso 1 1 calc R U . . .
H52B H 0.467859 0.690256 0.416266 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8355(4) 0.61777(18) 0.6624(3) 0.0209(7) Uani 1 1 d . . . . .
C12 C 0.4919(4) 0.40644(19) 0.5990(4) 0.0235(8) Uani 1 1 d . . . . .
C18 C 0.6620(5) 0.2833(2) 0.3889(4) 0.0320(10) Uani 1 1 d . . . . .
H18A H 0.712996 0.272317 0.340293 0.048 Uiso 1 1 calc R U . . .
H18B H 0.723843 0.289012 0.474309 0.048 Uiso 1 1 calc R U . . .
H18C H 0.598847 0.249378 0.383267 0.048 Uiso 1 1 calc R U . . .
C52 C 1.0393(4) 0.33067(18) 0.8905(4) 0.0248(8) Uani 1 1 d . . . . .
C51S C 0.2818(6) 0.7119(2) 0.2856(5) 0.0353(10) Uani 1 1 d . . . . .
H51A H 0.240778 0.715465 0.345616 0.042 Uiso 1 1 calc R U . . .
H51B H 0.242855 0.744891 0.222833 0.042 Uiso 1 1 calc R U . . .
C38 C 0.8325(5) 0.57891(19) 0.8597(4) 0.0251(8) Uani 1 1 d . . . . .
H38A H 0.775506 0.560344 0.896876 0.038 Uiso 1 1 calc R U . . .
H38B H 0.907549 0.550578 0.871141 0.038 Uiso 1 1 calc R U . . .
H38C H 0.867232 0.619406 0.898580 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6056(6) 0.3718(2) 0.8156(4) 0.0379(11) Uani 1 1 d . . . . .
H21A H 0.648074 0.386273 0.900349 0.057 Uiso 1 1 calc R U . . .
H21B H 0.528774 0.344997 0.805724 0.057 Uiso 1 1 calc R U . . .
H21C H 0.670637 0.347789 0.795258 0.057 Uiso 1 1 calc R U . . .
C53S C 0.1165(5) 0.6378(2) 0.1752(5) 0.0369(10) Uani 1 1 d . . . . .
H53A H 0.102336 0.595912 0.138140 0.055 Uiso 1 1 calc R U . . .
H53B H 0.079514 0.639141 0.237556 0.055 Uiso 1 1 calc R U . . .
H53C H 0.071333 0.669249 0.112235 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3659(5) 0.3543(2) 0.3653(4) 0.0311(10) Uani 1 1 d . . . . .
H15 H 0.322546 0.336378 0.286427 0.037 Uiso 1 1 calc R U . . .
C40 C 1.1241(4) 0.5709(2) 0.5718(4) 0.0263(8) Uani 1 1 d . . . . .
H40 H 1.161031 0.540224 0.640619 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5034(4) 0.36353(18) 0.4129(4) 0.0227(8) Uani 1 1 d . . . . .
C42 C 1.2416(5) 0.6104(3) 0.5724(5) 0.0382(11) Uani 1 1 d . . . . .
H42A H 1.306383 0.583057 0.558194 0.057 Uiso 1 1 calc R U . . .
H42B H 1.208534 0.642081 0.507701 0.057 Uiso 1 1 calc R U . . .
H42C H 1.285207 0.631270 0.651558 0.057 Uiso 1 1 calc R U . . .
C51 C 0.9762(4) 0.37440(18) 0.9403(4) 0.0204(7) Uani 1 1 d . . . . .
C56 C 0.9774(4) 0.36244(19) 1.0584(4) 0.0235(8) Uani 1 1 d . . . . .
C57 C 0.9132(4) 0.4094(2) 1.1143(4) 0.0266(8) Uani 1 1 d . . . . .
H57 H 0.828236 0.424081 1.047372 0.032 Uiso 1 1 calc R U . . .
C41 C 1.0637(5) 0.5327(2) 0.4537(4) 0.0328(10) Uani 1 1 d . . . . .
H41A H 1.134629 0.508500 0.442691 0.049 Uiso 1 1 calc R U . . .
H41B H 0.995693 0.503899 0.458334 0.049 Uiso 1 1 calc R U . . .
H41C H 1.022184 0.561266 0.384403 0.049 Uiso 1 1 calc R U . . .
C34 C 0.9113(5) 0.7101(2) 0.5888(4) 0.0303(9) Uani 1 1 d . . . . .
H34 H 0.903800 0.753721 0.570246 0.036 Uiso 1 1 calc R U . . .
C53 C 1.1027(5) 0.2781(2) 0.9603(5) 0.0331(10) Uani 1 1 d . . . . .
H53 H 1.147996 0.249454 0.928972 0.040 Uiso 1 1 calc R U . . .
C55 C 1.0386(5) 0.3083(2) 1.1212(4) 0.0304(10) Uani 1 1 d . . . . .
H55 H 1.036967 0.299897 1.198556 0.037 Uiso 1 1 calc R U . . .
C32S C 0.2090(5) 0.6370(2) -0.0870(4) 0.0351(11) Uani 1 1 d . . . . .
H32A H 0.188745 0.650469 -0.171715 0.042 Uiso 1 1 calc R U . . .
H32B H 0.131679 0.647761 -0.067113 0.042 Uiso 1 1 calc R U . . .
C54 C 1.1012(5) 0.2668(2) 1.0736(4) 0.0372(12) Uani 1 1 d . . . . .
H54 H 1.143475 0.230301 1.118340 0.045 Uiso 1 1 calc R U . . .
C58 C 1.0037(5) 0.4675(2) 1.1611(4) 0.0316(10) Uani 1 1 d . . . . .
H58A H 0.961259 0.497358 1.196896 0.047 Uiso 1 1 calc R U . . .
H58B H 1.090729 0.454535 1.223179 0.047 Uiso 1 1 calc R U . . .
H58C H 1.016925 0.487547 1.093036 0.047 Uiso 1 1 calc R U . . .
C11 C 0.5700(4) 0.39092(17) 0.5317(4) 0.0219(8) Uani 1 1 d . . . . .
C62 C 1.0442(6) 0.2843(3) 0.6945(5) 0.0475(14) Uani 1 1 d . . . . .
H62A H 0.972103 0.255711 0.690926 0.071 Uiso 1 1 calc R U . . .
H62B H 1.031455 0.296318 0.611499 0.071 Uiso 1 1 calc R U . . .
H62C H 1.130838 0.263134 0.734600 0.071 Uiso 1 1 calc R U . . .
C60 C 1.0412(5) 0.3422(2) 0.7657(5) 0.0345(10) Uani 1 1 d . . . . .
H60 H 0.955004 0.364070 0.716493 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2899(5) 0.3708(2) 0.4308(5) 0.0370(11) Uani 1 1 d . . . . .
H14 H 0.195618 0.364608 0.396671 0.044 Uiso 1 1 calc R U . . .
C33 C 1.0050(5) 0.6738(2) 0.5690(4) 0.0265(9) Uani 1 1 d . . . . .
H33 H 1.063158 0.693223 0.537730 0.032 Uiso 1 1 calc R U . . .
C31 C 0.9287(4) 0.57957(18) 0.6373(3) 0.0192(7) Uani 1 1 d . . . . .
C17 C 0.5843(5) 0.34454(19) 0.3402(4) 0.0260(9) Uani 1 1 d . . . . .
H17 H 0.651587 0.378456 0.350706 0.031 Uiso 1 1 calc R U . . .
C59 C 0.8757(6) 0.3837(3) 1.2157(4) 0.0392(11) Uani 1 1 d . . . . .
H59A H 0.835313 0.417198 1.245804 0.059 Uiso 1 1 calc R U . . .
H59B H 0.811425 0.349193 1.183548 0.059 Uiso 1 1 calc R U . . .
H59C H 0.956509 0.368088 1.282666 0.059 Uiso 1 1 calc R U . . .
C32 C 1.0177(4) 0.60949(19) 0.5933(3) 0.0229(8) Uani 1 1 d . . . . .
C31S C 0.2344(5) 0.5675(2) -0.0745(4) 0.0326(10) Uani 1 1 d . . . . .
H31A H 0.152519 0.544253 -0.126392 0.039 Uiso 1 1 calc R U . . .
H31B H 0.307386 0.556206 -0.100159 0.039 Uiso 1 1 calc R U . . .
C11S C 0.6080(6) 0.5300(3) 0.3285(6) 0.0506(15) Uani 1 1 d . . . . .
H11A H 0.577565 0.487856 0.292996 0.061 Uiso 1 1 calc R U . . .
H11B H 0.671258 0.524333 0.414544 0.061 Uiso 1 1 calc R U . . .
C13S C 0.4361(7) 0.5385(2) 0.3966(5) 0.0425(13) Uani 1 1 d . . . . .
H13A H 0.359717 0.564738 0.390408 0.064 Uiso 1 1 calc R U . . .
H13B H 0.404658 0.495984 0.367626 0.064 Uiso 1 1 calc R U . . .
H13C H 0.500589 0.536627 0.481803 0.064 Uiso 1 1 calc R U . . .
C37 C 0.7493(4) 0.58902(19) 0.7220(4) 0.0228(8) Uani 1 1 d . . . . .
H37 H 0.719945 0.546686 0.684436 0.027 Uiso 1 1 calc R U . . .
C34S C 0.3158(7) 0.7339(2) -0.0212(5) 0.0485(15) Uani 1 1 d . . . . .
H34A H 0.397795 0.754038 0.036219 0.073 Uiso 1 1 calc R U . . .
H34B H 0.303280 0.744230 -0.104910 0.073 Uiso 1 1 calc R U . . .
H34C H 0.238774 0.749163 -0.006351 0.073 Uiso 1 1 calc R U . . .
C54S C 0.6243(6) 0.7238(3) 0.3081(6) 0.0514(16) Uani 1 1 d . . . . .
H54A H 0.659363 0.715643 0.245819 0.077 Uiso 1 1 calc R U . . .
H54B H 0.637000 0.768302 0.331285 0.077 Uiso 1 1 calc R U . . .
H54C H 0.672247 0.697743 0.379942 0.077 Uiso 1 1 calc R U . . .
C14S C 0.6342(8) 0.6089(4) 0.0674(8) 0.068(2) Uani 1 1 d . . . . .
H14A H 0.561896 0.626684 -0.004541 0.102 Uiso 1 1 calc R U . . .
H14B H 0.702873 0.641051 0.105421 0.102 Uiso 1 1 calc R U . . .
H14C H 0.674302 0.573131 0.042724 0.102 Uiso 1 1 calc R U . . .
C12S C 0.6769(6) 0.5618(3) 0.2603(7) 0.0594(18) Uani 1 1 d . . . . .
H12A H 0.736262 0.595133 0.311657 0.071 Uiso 1 1 calc R U . . .
H12B H 0.733144 0.531100 0.239959 0.071 Uiso 1 1 calc R U . . .
C61 C 1.1509(6) 0.3871(3) 0.7728(6) 0.0460(13) Uani 1 1 d . . . . .
H61A H 1.147217 0.424432 0.819426 0.069 Uiso 1 1 calc R U . . .
H61B H 1.238094 0.366513 0.813353 0.069 Uiso 1 1 calc R U . . .
H61C H 1.138711 0.399697 0.690252 0.069 Uiso 1 1 calc R U . . .
Li1 Li 0.4020(7) 0.6219(3) 0.1674(6) 0.0266(15) 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
Co1 N51 1.925(3) . ?
Co1 N31 1.931(3) . ?
Co1 N11 1.937(3) . ?
O51S C53S 1.416(6) . ?
O51S C51S 1.434(5) . ?
O51S Li1 2.107(9) . ?
O52S C52S 1.418(6) . ?
O52S C54S 1.423(6) . ?
O52S Li1 2.166(8) . ?
O32S C32S 1.423(6) . ?
O32S C34S 1.424(6) . ?
O32S Li1 2.122(8) . ?
O31S C31S 1.423(5) . ?
O31S C33S 1.429(5) . ?
O31S Li1 2.148(8) . ?
O11S C11S 1.381(7) . ?
O11S C13S 1.419(7) . ?
O11S Li1 2.125(8) . ?
O12S C14S 1.412(8) . ?
O12S C12S 1.416(8) . ?
O12S Li1 2.160(8) . ?
N11 C11 1.381(5) . ?
N11 H11 0.8800 . ?
N51 C51 1.368(5) . ?
N51 H51 0.8800 . ?
N31 C31 1.380(5) . ?
N31 H31 0.8800 . ?
C39 C37 1.531(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C35 C34 1.386(7) . ?
C35 C36 1.397(5) . ?
C35 H35 0.9500 . ?
C33S H33A 0.9800 . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C20 C12 1.517(6) . ?
C20 C22 1.529(7) . ?
C20 C21 1.540(6) . ?
C20 H20 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C19 C17 1.538(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 C14 1.385(7) . ?
C13 C12 1.394(6) . ?
C13 H13 0.9500 . ?
C52S C51S 1.491(8) . ?
C52S H52A 0.9900 . ?
C52S H52B 0.9900 . ?
C36 C31 1.423(6) . ?
C36 C37 1.517(6) . ?
C12 C11 1.425(6) . ?
C18 C17 1.537(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C52 C53 1.401(6) . ?
C52 C51 1.421(6) . ?
C52 C60 1.522(7) . ?
C51S H51A 0.9900 . ?
C51S H51B 0.9900 . ?
C38 C37 1.545(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C53S H53A 0.9800 . ?
C53S H53B 0.9800 . ?
C53S H53C 0.9800 . ?
C15 C16 1.385(6) . ?
C15 C14 1.393(8) . ?
C15 H15 0.9500 . ?
C40 C32 1.523(6) . ?
C40 C42 1.529(6) . ?
C40 C41 1.532(6) . ?
C40 H40 1.0000 . ?
C16 C11 1.435(6) . ?
C16 C17 1.521(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C51 C56 1.431(6) . ?
C56 C55 1.391(6) . ?
C56 C57 1.521(6) . ?
C57 C59 1.528(7) . ?
C57 C58 1.539(6) . ?
C57 H57 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C34 C33 1.374(7) . ?
C34 H34 0.9500 . ?
C53 C54 1.384(8) . ?
C53 H53 0.9500 . ?
C55 C54 1.372(7) . ?
C55 H55 0.9500 . ?
C32S C31S 1.501(7) . ?
C32S H32A 0.9900 . ?
C32S H32B 0.9900 . ?
C54 H54 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C62 C60 1.507(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60 C61 1.505(7) . ?
C60 H60 1.0000 . ?
C14 H14 0.9500 . ?
C33 C32 1.394(6) . ?
C33 H33 0.9500 . ?
C31 C32 1.425(6) . ?
C17 H17 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C31S H31A 0.9900 . ?
C31S H31B 0.9900 . ?
C11S C12S 1.476(10) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C37 H37 1.0000 . ?
C34S H34A 0.9800 . ?
C34S H34B 0.9800 . ?
C34S H34C 0.9800 . ?
C54S H54A 0.9800 . ?
C54S H54B 0.9800 . ?
C54S H54C 0.9800 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

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
N51 Co1 N31 116.95(15) . . ?
N51 Co1 N11 122.97(16) . . ?
N31 Co1 N11 118.99(15) . . ?
C53S O51S C51S 111.7(4) . . ?
C53S O51S Li1 126.9(4) . . ?
C51S O51S Li1 113.1(4) . . ?
C52S O52S C54S 111.5(4) . . ?
C52S O52S Li1 108.0(3) . . ?
C54S O52S Li1 123.6(4) . . ?
C32S O32S C34S 110.8(4) . . ?
C32S O32S Li1 110.6(3) . . ?
C34S O32S Li1 124.6(3) . . ?
C31S O31S C33S 110.9(3) . . ?
C31S O31S Li1 110.8(3) . . ?
C33S O31S Li1 123.9(3) . . ?
C11S O11S C13S 112.5(4) . . ?
C11S O11S Li1 117.1(4) . . ?
C13S O11S Li1 125.0(4) . . ?
C14S O12S C12S 115.0(5) . . ?
C14S O12S Li1 127.0(5) . . ?
C12S O12S Li1 114.0(4) . . ?
C11 N11 Co1 141.1(3) . . ?
C11 N11 H11 109.4 . . ?
Co1 N11 H11 109.4 . . ?
C51 N51 Co1 135.2(3) . . ?
C51 N51 H51 112.4 . . ?
Co1 N51 H51 112.4 . . ?
C31 N31 Co1 140.1(3) . . ?
C31 N31 H31 110.0 . . ?
Co1 N31 H31 110.0 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 C35 C36 121.6(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
O31S C33S H33A 109.5 . . ?
O31S C33S H33B 109.5 . . ?
H33A C33S H33B 109.5 . . ?
O31S C33S H33C 109.5 . . ?
H33A C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
C12 C20 C22 115.5(4) . . ?
C12 C20 C21 109.4(3) . . ?
C22 C20 C21 109.3(4) . . ?
C12 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O52S C52S C51S 107.9(4) . . ?
O52S C52S H52A 110.1 . . ?
C51S C52S H52A 110.1 . . ?
O52S C52S H52B 110.1 . . ?
C51S C52S H52B 110.1 . . ?
H52A C52S H52B 108.4 . . ?
C35 C36 C31 119.7(4) . . ?
C35 C36 C37 120.4(4) . . ?
C31 C36 C37 119.8(3) . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 C20 119.5(4) . . ?
C11 C12 C20 121.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C53 C52 C51 118.6(4) . . ?
C53 C52 C60 121.1(4) . . ?
C51 C52 C60 120.3(4) . . ?
O51S C51S C52S 108.2(4) . . ?
O51S C51S H51A 110.1 . . ?
C52S C51S H51A 110.1 . . ?
O51S C51S H51B 110.1 . . ?
C52S C51S H51B 110.1 . . ?
H51A C51S H51B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O51S C53S H53A 109.5 . . ?
O51S C53S H53B 109.5 . . ?
H53A C53S H53B 109.5 . . ?
O51S C53S H53C 109.5 . . ?
H53A C53S H53C 109.5 . . ?
H53B C53S H53C 109.5 . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C32 C40 C42 113.3(4) . . ?
C32 C40 C41 111.6(4) . . ?
C42 C40 C41 110.1(4) . . ?
C32 C40 H40 107.2 . . ?
C42 C40 H40 107.2 . . ?
C41 C40 H40 107.2 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 C17 120.4(4) . . ?
C11 C16 C17 119.8(4) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N51 C51 C52 120.1(4) . . ?
N51 C51 C56 121.0(4) . . ?
C52 C51 C56 118.9(4) . . ?
C55 C56 C51 119.6(4) . . ?
C55 C56 C57 120.8(4) . . ?
C51 C56 C57 119.6(4) . . ?
C56 C57 C59 115.5(4) . . ?
C56 C57 C58 110.3(4) . . ?
C59 C57 C58 109.6(4) . . ?
C56 C57 H57 107.0 . . ?
C59 C57 H57 107.0 . . ?
C58 C57 H57 107.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C33 C34 C35 118.9(4) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C54 C53 C52 121.7(4) . . ?
C54 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C54 C55 C56 121.3(4) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 H55 119.4 . . ?
O32S C32S C31S 107.7(4) . . ?
O32S C32S H32A 110.2 . . ?
C31S C32S H32A 110.2 . . ?
O32S C32S H32B 110.2 . . ?
C31S C32S H32B 110.2 . . ?
H32A C32S H32B 108.5 . . ?
C55 C54 C53 119.9(4) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N11 C11 C12 120.5(4) . . ?
N11 C11 C16 121.1(4) . . ?
C12 C11 C16 118.4(4) . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C60 C62 110.8(5) . . ?
C61 C60 C52 111.8(4) . . ?
C62 C60 C52 115.8(4) . . ?
C61 C60 H60 105.9 . . ?
C62 C60 H60 105.9 . . ?
C52 C60 H60 105.9 . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C34 C33 C32 122.3(4) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
N31 C31 C36 120.9(4) . . ?
N31 C31 C32 120.9(4) . . ?
C36 C31 C32 118.1(4) . . ?
C16 C17 C18 111.4(4) . . ?
C16 C17 C19 114.4(4) . . ?
C18 C17 C19 108.3(4) . . ?
C16 C17 H17 107.5 . . ?
C18 C17 H17 107.5 . . ?
C19 C17 H17 107.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 C40 120.8(4) . . ?
C31 C32 C40 119.8(4) . . ?
O31S C31S C32S 107.4(3) . . ?
O31S C31S H31A 110.2 . . ?
C32S C31S H31A 110.2 . . ?
O31S C31S H31B 110.2 . . ?
C32S C31S H31B 110.2 . . ?
H31A C31S H31B 108.5 . . ?
O11S C11S C12S 110.6(5) . . ?
O11S C11S H11A 109.5 . . ?
C12S C11S H11A 109.5 . . ?
O11S C11S H11B 109.5 . . ?
C12S C11S H11B 109.5 . . ?
H11A C11S H11B 108.1 . . ?
O11S C13S H13A 109.5 . . ?
O11S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
O11S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C36 C37 C39 114.9(4) . . ?
C36 C37 C38 110.4(3) . . ?
C39 C37 C38 109.1(4) . . ?
C36 C37 H37 107.4 . . ?
C39 C37 H37 107.4 . . ?
C38 C37 H37 107.4 . . ?
O32S C34S H34A 109.5 . . ?
O32S C34S H34B 109.5 . . ?
H34A C34S H34B 109.5 . . ?
O32S C34S H34C 109.5 . . ?
H34A C34S H34C 109.5 . . ?
H34B C34S H34C 109.5 . . ?
O52S C54S H54A 109.5 . . ?
O52S C54S H54B 109.5 . . ?
H54A C54S H54B 109.5 . . ?
O52S C54S H54C 109.5 . . ?
H54A C54S H54C 109.5 . . ?
H54B C54S H54C 109.5 . . ?
O12S C14S H14A 109.5 . . ?
O12S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
O12S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
O12S C12S C11S 110.2(5) . . ?
O12S C12S H12A 109.6 . . ?
C11S C12S H12A 109.6 . . ?
O12S C12S H12B 109.6 . . ?
C11S C12S H12B 109.6 . . ?
H12A C12S H12B 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O51S Li1 O32S 99.0(3) . . ?
O51S Li1 O11S 92.0(3) . . ?
O32S Li1 O11S 168.4(4) . . ?
O51S Li1 O31S 92.1(3) . . ?
O32S Li1 O31S 77.8(3) . . ?
O11S Li1 O31S 98.2(3) . . ?
O51S Li1 O12S 165.6(4) . . ?
O32S Li1 O12S 94.4(3) . . ?
O11S Li1 O12S 75.0(3) . . ?
O31S Li1 O12S 95.9(3) . . ?
O51S Li1 O52S 77.6(3) . . ?
O32S Li1 O52S 91.5(3) . . ?
O11S Li1 O52S 94.5(3) . . ?
O31S Li1 O52S 163.9(4) . . ?
O12S Li1 O52S 96.9(3) . . ?

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
C54S O52S C52S C51S 172.5(4) . . . . ?
Li1 O52S C52S C51S -48.7(4) . . . . ?
C34 C35 C36 C31 -1.5(6) . . . . ?
C34 C35 C36 C37 176.0(4) . . . . ?
C14 C13 C12 C11 0.8(7) . . . . ?
C14 C13 C12 C20 -174.5(4) . . . . ?
C22 C20 C12 C13 -31.5(6) . . . . ?
C21 C20 C12 C13 92.3(5) . . . . ?
C22 C20 C12 C11 153.3(4) . . . . ?
C21 C20 C12 C11 -82.9(5) . . . . ?
C53S O51S C51S C52S 176.3(4) . . . . ?
Li1 O51S C51S C52S -33.0(5) . . . . ?
O52S C52S C51S O51S 54.4(5) . . . . ?
C14 C15 C16 C11 -0.4(7) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
Co1 N51 C51 C52 22.6(6) . . . . ?
Co1 N51 C51 C56 -157.5(3) . . . . ?
C53 C52 C51 N51 178.5(4) . . . . ?
C60 C52 C51 N51 0.5(6) . . . . ?
C53 C52 C51 C56 -1.4(6) . . . . ?
C60 C52 C51 C56 -179.4(4) . . . . ?
N51 C51 C56 C55 179.5(4) . . . . ?
C52 C51 C56 C55 -0.6(6) . . . . ?
N51 C51 C56 C57 -1.2(6) . . . . ?
C52 C51 C56 C57 178.6(4) . . . . ?
C55 C56 C57 C59 -21.1(6) . . . . ?
C51 C56 C57 C59 159.7(4) . . . . ?
C55 C56 C57 C58 103.8(5) . . . . ?
C51 C56 C57 C58 -75.4(4) . . . . ?
C36 C35 C34 C33 -1.1(6) . . . . ?
C51 C52 C53 C54 2.3(7) . . . . ?
C60 C52 C53 C54 -179.7(5) . . . . ?
C51 C56 C55 C54 1.7(7) . . . . ?
C57 C56 C55 C54 -177.5(4) . . . . ?
C34S O32S C32S C31S 173.5(4) . . . . ?
Li1 O32S C32S C31S -44.3(5) . . . . ?
C56 C55 C54 C53 -0.8(7) . . . . ?
C52 C53 C54 C55 -1.3(7) . . . . ?
Co1 N11 C11 C12 -18.8(7) . . . . ?
Co1 N11 C11 C16 161.6(3) . . . . ?
C13 C12 C11 N11 178.5(4) . . . . ?
C20 C12 C11 N11 -6.3(6) . . . . ?
C13 C12 C11 C16 -1.8(6) . . . . ?
C20 C12 C11 C16 173.4(3) . . . . ?
C15 C16 C11 N11 -178.7(4) . . . . ?
C17 C16 C11 N11 1.5(5) . . . . ?
C15 C16 C11 C12 1.6(6) . . . . ?
C17 C16 C11 C12 -178.1(3) . . . . ?
C53 C52 C60 C61 -96.6(5) . . . . ?
C51 C52 C60 C61 81.4(5) . . . . ?
C53 C52 C60 C62 31.5(7) . . . . ?
C51 C52 C60 C62 -150.6(5) . . . . ?
C12 C13 C14 C15 0.5(7) . . . . ?
C16 C15 C14 C13 -0.7(7) . . . . ?
C35 C34 C33 C32 1.0(6) . . . . ?
Co1 N31 C31 C36 6.7(6) . . . . ?
Co1 N31 C31 C32 -175.4(3) . . . . ?
C35 C36 C31 N31 -178.1(3) . . . . ?
C37 C36 C31 N31 4.5(5) . . . . ?
C35 C36 C31 C32 4.0(5) . . . . ?
C37 C36 C31 C32 -173.5(3) . . . . ?
C15 C16 C17 C18 -103.8(5) . . . . ?
C11 C16 C17 C18 76.0(5) . . . . ?
C15 C16 C17 C19 19.5(6) . . . . ?
C11 C16 C17 C19 -160.7(4) . . . . ?
C34 C33 C32 C31 1.6(6) . . . . ?
C34 C33 C32 C40 -179.2(4) . . . . ?
N31 C31 C32 C33 178.0(3) . . . . ?
C36 C31 C32 C33 -4.0(5) . . . . ?
N31 C31 C32 C40 -1.3(5) . . . . ?
C36 C31 C32 C40 176.7(3) . . . . ?
C42 C40 C32 C33 22.6(5) . . . . ?
C41 C40 C32 C33 -102.3(4) . . . . ?
C42 C40 C32 C31 -158.1(4) . . . . ?
C41 C40 C32 C31 77.0(4) . . . . ?
C33S O31S C31S C32S 177.9(4) . . . . ?
Li1 O31S C31S C32S -40.5(5) . . . . ?
O32S C32S C31S O31S 56.1(5) . . . . ?
C13S O11S C11S C12S -175.2(5) . . . . ?
Li1 O11S C11S C12S 29.2(7) . . . . ?
C35 C36 C37 C39 22.8(5) . . . . ?
C31 C36 C37 C39 -159.7(3) . . . . ?
C35 C36 C37 C38 -101.0(4) . . . . ?
C31 C36 C37 C38 76.4(4) . . . . ?
C14S O12S C12S C11S -167.6(6) . . . . ?
Li1 O12S C12S C11S 33.2(7) . . . . ?
O11S C11S C12S O12S -40.0(8) . . . . ?

_refine_diff_density_max         0.878
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.260

