# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_j1_a
_database_code_depnum_ccdc_archive 'CCDC 1881413'
_audit_update_record             
;
2018-11-26 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H84 N4 O2 S6'
_chemical_formula_weight         1109.68

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.1839(8)
_cell_length_b                   14.0016(11)
_cell_length_c                   14.4200(12)
_cell_angle_alpha                62.605(4)
_cell_angle_beta                 72.521(4)
_cell_angle_gamma                86.256(4)
_cell_volume                     1564.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5969
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'PhiΩ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98726
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6898
_reflns_number_gt                4706
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+0.5388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6898
_refine_ls_number_parameters     380
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.063
_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
S1 S 0.59361(9) 0.31788(5) 0.41110(5) 0.0578(2) Uani 1 1 d . . . . .
S2 S 0.46476(8) 0.62031(5) 0.04501(5) 0.04725(19) Uani 1 1 d . . . . .
S3 S 0.35463(8) 0.35826(5) 0.09202(5) 0.04714(19) Uani 1 1 d . . . . .
N1 N 0.5466(2) 0.47993(14) 0.22798(14) 0.0365(4) Uani 1 1 d . . . . .
N2 N 0.4736(2) 0.31991(14) 0.25900(14) 0.0369(4) Uani 1 1 d . . . . .
C1 C 0.5386(3) 0.37226(17) 0.29938(17) 0.0370(5) Uani 1 1 d . . . . .
C2 C 0.4830(3) 0.49391(17) 0.14634(16) 0.0358(5) Uani 1 1 d . . . . .
C3 C 0.4389(3) 0.39488(17) 0.16541(16) 0.0368(5) Uani 1 1 d . . . . .
C4 C 0.4355(3) 0.20434(17) 0.31416(17) 0.0393(5) Uani 1 1 d . . . . .
C5 C 0.2954(3) 0.16345(19) 0.39608(19) 0.0466(6) Uani 1 1 d . . . . .
C6 C 0.2649(4) 0.0520(2) 0.4508(2) 0.0599(7) Uani 1 1 d . . . . .
H6 H 0.1720 0.0218 0.5054 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3671(4) -0.0141(2) 0.4266(3) 0.0699(9) Uani 1 1 d . . . . .
H7 H 0.3447 -0.0886 0.4661 0.084 Uiso 1 1 calc R U . . .
C8 C 0.5033(4) 0.0284(2) 0.3442(3) 0.0657(8) Uani 1 1 d . . . . .
H8 H 0.5713 -0.0178 0.3277 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5416(3) 0.13990(19) 0.2846(2) 0.0483(6) Uani 1 1 d . . . . .
C10 C 0.6926(3) 0.1851(2) 0.1951(2) 0.0543(7) Uani 1 1 d . . . . .
H10 H 0.6874 0.2630 0.1533 0.065 Uiso 1 1 calc R U . . .
C11 C 0.7227(5) 0.1376(3) 0.1153(3) 0.0854(10) Uani 1 1 d . . . . .
H11A H 0.8196 0.1684 0.0600 0.128 Uiso 1 1 calc R U . . .
H11B H 0.7247 0.0607 0.1545 0.128 Uiso 1 1 calc R U . . .
H11C H 0.6428 0.1537 0.0814 0.128 Uiso 1 1 calc R U . . .
C12 C 0.8228(4) 0.1695(3) 0.2452(3) 0.0896(11) Uani 1 1 d . . . . .
H12A H 0.9182 0.1985 0.1876 0.134 Uiso 1 1 calc R U . . .
H12B H 0.8048 0.2063 0.2891 0.134 Uiso 1 1 calc R U . . .
H12C H 0.8271 0.0939 0.2902 0.134 Uiso 1 1 calc R U . . .
C13 C 0.1794(3) 0.2333(2) 0.4282(2) 0.0604(7) Uani 1 1 d . . . . .
H13 H 0.2171 0.3090 0.3775 0.072 Uiso 1 1 calc R U . . .
C14 C 0.0255(4) 0.2144(4) 0.4185(4) 0.1091(14) Uani 1 1 d . . . . .
H14A H -0.0454 0.2597 0.4394 0.164 Uiso 1 1 calc R U . . .
H14B H 0.0368 0.2313 0.3440 0.164 Uiso 1 1 calc R U . . .
H14C H -0.0126 0.1400 0.4659 0.164 Uiso 1 1 calc R U . . .
C15 C 0.1636(5) 0.2143(4) 0.5442(3) 0.1064(14) Uani 1 1 d . . . . .
H15A H 0.0896 0.2592 0.5630 0.160 Uiso 1 1 calc R U . . .
H15B H 0.1303 0.1398 0.5952 0.160 Uiso 1 1 calc R U . . .
H15C H 0.2608 0.2318 0.5472 0.160 Uiso 1 1 calc R U . . .
C16 C 0.5971(3) 0.56624(18) 0.24251(17) 0.0409(5) Uani 1 1 d . . . . .
C17 C 0.4858(3) 0.6137(2) 0.2941(2) 0.0508(6) Uani 1 1 d . . . . .
C18 C 0.5385(4) 0.6987(2) 0.3035(3) 0.0695(9) Uani 1 1 d . . . . .
H18 H 0.4687 0.7333 0.3368 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6904(5) 0.7322(2) 0.2650(3) 0.0781(10) Uani 1 1 d . . . . .
H19 H 0.7220 0.7899 0.2716 0.094 Uiso 1 1 calc R U . . .
C20 C 0.7968(4) 0.6831(3) 0.2170(3) 0.0717(9) Uani 1 1 d . . . . .
H20 H 0.8999 0.7072 0.1921 0.086 Uiso 1 1 calc R U . . .
C21 C 0.7537(3) 0.5972(2) 0.2047(2) 0.0539(7) Uani 1 1 d . . . . .
C22 C 0.8729(4) 0.5426(3) 0.1528(3) 0.0757(9) Uani 1 1 d . . . . .
H22 H 0.8197 0.4853 0.1510 0.091 Uiso 1 1 calc R U . . .
C23 C 0.9638(5) 0.6199(4) 0.0353(3) 0.1028(13) Uani 1 1 d . . . . .
H23A H 1.0382 0.5820 0.0054 0.154 Uiso 1 1 calc R U . . .
H23B H 0.8953 0.6486 -0.0082 0.154 Uiso 1 1 calc R U . . .
H23C H 1.0150 0.6780 0.0346 0.154 Uiso 1 1 calc R U . . .
C24 C 0.9816(6) 0.4904(4) 0.2197(4) 0.1351(19) Uani 1 1 d . . . . .
H24A H 0.9240 0.4417 0.2936 0.203 Uiso 1 1 calc R U . . .
H24B H 1.0506 0.4512 0.1881 0.203 Uiso 1 1 calc R U . . .
H24C H 1.0391 0.5453 0.2196 0.203 Uiso 1 1 calc R U . . .
C25 C 0.3181(3) 0.5736(3) 0.3415(3) 0.0649(8) Uani 1 1 d . . . . .
H25 H 0.3040 0.5215 0.3165 0.078 Uiso 1 1 calc R U . . .
C26 C 0.2702(5) 0.5150(4) 0.4653(3) 0.1028(13) Uani 1 1 d . . . . .
H26A H 0.1635 0.4904 0.4934 0.154 Uiso 1 1 calc R U . . .
H26B H 0.3296 0.4543 0.4891 0.154 Uiso 1 1 calc R U . . .
H26C H 0.2872 0.5632 0.4922 0.154 Uiso 1 1 calc R U . . .
C27 C 0.2154(5) 0.6635(4) 0.3017(4) 0.1236(16) Uani 1 1 d . . . . .
H27A H 0.2473 0.6998 0.2230 0.185 Uiso 1 1 calc R U . . .
H27B H 0.1112 0.6334 0.3289 0.185 Uiso 1 1 calc R U . . .
H27C H 0.2227 0.7141 0.3282 0.185 Uiso 1 1 calc R U . . .
O1 O 0.3191(17) -0.0144(17) 0.1634(14) 0.265(7) Uani 0.538(11) 1 d D U P A 1
C28 C 0.150(2) -0.013(2) 0.2105(14) 0.244(7) Uani 0.538(11) 1 d D U P A 1
H28A H 0.1219 0.0567 0.2045 0.292 Uiso 0.538(11) 1 calc R U P A 1
H28B H 0.1109 -0.0685 0.2861 0.292 Uiso 0.538(11) 1 calc R U P A 1
C29 C 0.1020(16) -0.0386(13) 0.1351(15) 0.186(6) Uani 0.538(11) 1 d D U P A 1
H29A H 0.1069 -0.1142 0.1527 0.223 Uiso 0.538(11) 1 calc R U P A 1
H29B H 0.0008 -0.0167 0.1310 0.223 Uiso 0.538(11) 1 calc R U P A 1
C30 C 0.232(2) 0.0356(14) 0.0299(11) 0.192(6) Uani 0.538(11) 1 d D U P A 1
H30A H 0.1885 0.0941 -0.0204 0.230 Uiso 0.538(11) 1 calc R U P A 1
H30B H 0.2859 -0.0056 -0.0066 0.230 Uiso 0.538(11) 1 calc R U P A 1
C31 C 0.338(2) 0.0793(16) 0.0625(16) 0.227(7) Uani 0.538(11) 1 d D U P A 1
H31A H 0.4424 0.0943 0.0136 0.272 Uiso 0.538(11) 1 calc R U P A 1
H31B H 0.3039 0.1425 0.0713 0.272 Uiso 0.538(11) 1 calc R U P A 1
O1' O 0.243(2) 0.0673(11) 0.1610(13) 0.203(5) Uani 0.462(11) 1 d D U P A 2
C28' C 0.166(4) -0.0444(17) 0.2027(15) 0.232(8) Uani 0.462(11) 1 d D U P A 2
H28C H 0.1953 -0.0989 0.2644 0.278 Uiso 0.462(11) 1 calc R U P A 2
H28D H 0.0550 -0.0450 0.2225 0.278 Uiso 0.462(11) 1 calc R U P A 2
C29' C 0.231(3) -0.0576(14) 0.1035(16) 0.205(6) Uani 0.462(11) 1 d D U P A 2
H29C H 0.3414 -0.0455 0.0736 0.246 Uiso 0.462(11) 1 calc R U P A 2
H29D H 0.1930 -0.1234 0.1083 0.246 Uiso 0.462(11) 1 calc R U P A 2
C30' C 0.144(2) 0.0418(17) 0.0525(19) 0.200(7) Uani 0.462(11) 1 d D U P A 2
H30C H 0.0414 0.0373 0.0997 0.240 Uiso 0.462(11) 1 calc R U P A 2
H30D H 0.1420 0.0572 -0.0198 0.240 Uiso 0.462(11) 1 calc R U P A 2
C31' C 0.251(2) 0.1162(12) 0.0496(14) 0.199(7) Uani 0.462(11) 1 d D U P A 2
H31C H 0.3540 0.1185 0.0033 0.239 Uiso 0.462(11) 1 calc R U P A 2
H31D H 0.2179 0.1886 0.0251 0.239 Uiso 0.462(11) 1 calc R U P A 2


_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 C1 1.655(2) . ?
S2 C2 1.739(2) . ?
S2 S3 2.0727(9) 2_665 ?
S3 C3 1.739(2) . ?
S3 S2 2.0728(9) 2_665 ?
N1 C1 1.371(3) . ?
N1 C2 1.397(3) . ?
N1 C16 1.444(3) . ?
N2 C1 1.375(3) . ?
N2 C3 1.391(3) . ?
N2 C4 1.448(3) . ?
C2 C3 1.348(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.391(3) . ?
C5 C6 1.388(3) . ?
C5 C13 1.513(4) . ?
C6 C7 1.359(4) . ?
C7 C8 1.373(4) . ?
C8 C9 1.399(4) . ?
C9 C10 1.509(4) . ?
C10 C12 1.529(4) . ?
C10 C11 1.527(4) . ?
C13 C14 1.513(5) . ?
C13 C15 1.529(5) . ?
C16 C17 1.397(3) . ?
C16 C21 1.395(4) . ?
C17 C18 1.390(4) . ?
C17 C25 1.510(4) . ?
C18 C19 1.362(5) . ?
C19 C20 1.360(5) . ?
C20 C21 1.391(4) . ?
C21 C22 1.507(4) . ?
C22 C23 1.523(5) . ?
C22 C24 1.515(6) . ?
C25 C26 1.511(5) . ?
C25 C27 1.520(5) . ?
O1 C31 1.410(13) . ?
O1 C28 1.497(14) . ?
C28 C29 1.471(14) . ?
C29 C30 1.557(13) . ?
C30 C31 1.474(12) . ?
O1' C31' 1.406(15) . ?
O1' C28' 1.526(14) . ?
C28' C29' 1.467(18) . ?
C29' C30' 1.540(17) . ?
C30' C31' 1.457(13) . ?

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
C2 S2 S3 104.28(8) . 2_665 ?
C3 S3 S2 103.40(8) . 2_665 ?
C1 N1 C2 109.94(17) . . ?
C1 N1 C16 124.66(18) . . ?
C2 N1 C16 125.04(18) . . ?
C1 N2 C3 109.95(17) . . ?
C1 N2 C4 123.39(17) . . ?
C3 N2 C4 126.42(17) . . ?
N1 C1 N2 105.27(18) . . ?
N1 C1 S1 127.01(16) . . ?
N2 C1 S1 127.71(17) . . ?
C3 C2 N1 107.31(18) . . ?
C3 C2 S2 129.74(17) . . ?
N1 C2 S2 122.93(16) . . ?
C2 C3 N2 107.50(18) . . ?
C2 C3 S3 129.53(17) . . ?
N2 C3 S3 122.97(16) . . ?
C5 C4 C9 123.5(2) . . ?
C5 C4 N2 117.9(2) . . ?
C9 C4 N2 118.6(2) . . ?
C4 C5 C6 116.6(3) . . ?
C4 C5 C13 123.7(2) . . ?
C6 C5 C13 119.7(2) . . ?
C7 C6 C5 121.8(3) . . ?
C6 C7 C8 120.4(3) . . ?
C7 C8 C9 121.2(3) . . ?
C4 C9 C8 116.5(2) . . ?
C4 C9 C10 123.1(2) . . ?
C8 C9 C10 120.4(3) . . ?
C9 C10 C12 110.2(2) . . ?
C9 C10 C11 112.2(2) . . ?
C12 C10 C11 111.8(3) . . ?
C5 C13 C14 111.5(3) . . ?
C5 C13 C15 110.7(3) . . ?
C14 C13 C15 110.8(3) . . ?
C17 C16 C21 123.8(2) . . ?
C17 C16 N1 117.8(2) . . ?
C21 C16 N1 118.4(2) . . ?
C16 C17 C18 116.1(3) . . ?
C16 C17 C25 122.8(2) . . ?
C18 C17 C25 121.1(3) . . ?
C17 C18 C19 121.2(3) . . ?
C20 C19 C18 121.5(3) . . ?
C21 C20 C19 120.9(3) . . ?
C20 C21 C16 116.4(3) . . ?
C20 C21 C22 120.4(3) . . ?
C16 C21 C22 123.2(2) . . ?
C23 C22 C21 112.2(3) . . ?
C23 C22 C24 109.7(3) . . ?
C21 C22 C24 111.4(3) . . ?
C26 C25 C17 111.1(3) . . ?
C26 C25 C27 110.5(3) . . ?
C17 C25 C27 112.5(3) . . ?
C31 O1 C28 97.1(14) . . ?
O1 C28 C29 97.2(13) . . ?
C30 C29 C28 95.9(11) . . ?
C29 C30 C31 108.4(11) . . ?
O1 C31 C30 94.0(11) . . ?
C31' O1' C28' 101.6(12) . . ?
C29' C28' O1' 98.9(13) . . ?
C30' C29' C28' 83.4(15) . . ?
C29' C30' C31' 93.8(13) . . ?
O1' C31' C30' 99.8(12) . . ?

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
C2 N1 C1 N2 1.8(2) . . . . ?
C16 N1 C1 N2 175.2(2) . . . . ?
C2 N1 C1 S1 -177.53(17) . . . . ?
C16 N1 C1 S1 -4.1(3) . . . . ?
C3 N2 C1 N1 -1.4(2) . . . . ?
C4 N2 C1 N1 -176.02(19) . . . . ?
C3 N2 C1 S1 177.85(17) . . . . ?
C4 N2 C1 S1 3.2(3) . . . . ?
C1 N1 C2 C3 -1.5(3) . . . . ?
C16 N1 C2 C3 -174.9(2) . . . . ?
C1 N1 C2 S2 176.79(16) . . . . ?
C16 N1 C2 S2 3.4(3) . . . . ?
S3 S2 C2 C3 -81.0(2) 2_665 . . . ?
S3 S2 C2 N1 101.21(18) 2_665 . . . ?
N1 C2 C3 N2 0.5(2) . . . . ?
S2 C2 C3 N2 -177.55(17) . . . . ?
N1 C2 C3 S3 -179.08(17) . . . . ?
S2 C2 C3 S3 2.8(4) . . . . ?
C1 N2 C3 C2 0.6(3) . . . . ?
C4 N2 C3 C2 175.0(2) . . . . ?
C1 N2 C3 S3 -179.80(16) . . . . ?
C4 N2 C3 S3 -5.4(3) . . . . ?
S2 S3 C3 C2 75.5(2) 2_665 . . . ?
S2 S3 C3 N2 -104.08(18) 2_665 . . . ?
C1 N2 C4 C5 84.2(3) . . . . ?
C3 N2 C4 C5 -89.5(3) . . . . ?
C1 N2 C4 C9 -94.3(3) . . . . ?
C3 N2 C4 C9 92.0(3) . . . . ?
C9 C4 C5 C6 1.2(4) . . . . ?
N2 C4 C5 C6 -177.3(2) . . . . ?
C9 C4 C5 C13 -179.7(2) . . . . ?
N2 C4 C5 C13 1.8(3) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C13 C5 C6 C7 -178.4(3) . . . . ?
C5 C6 C7 C8 -1.9(5) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C5 C4 C9 C8 -1.8(4) . . . . ?
N2 C4 C9 C8 176.6(2) . . . . ?
C5 C4 C9 C10 179.5(2) . . . . ?
N2 C4 C9 C10 -2.0(3) . . . . ?
C7 C8 C9 C4 0.6(4) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C4 C9 C10 C12 102.8(3) . . . . ?
C8 C9 C10 C12 -75.8(3) . . . . ?
C4 C9 C10 C11 -131.9(3) . . . . ?
C8 C9 C10 C11 49.5(4) . . . . ?
C4 C5 C13 C14 123.4(3) . . . . ?
C6 C5 C13 C14 -57.6(4) . . . . ?
C4 C5 C13 C15 -112.8(3) . . . . ?
C6 C5 C13 C15 66.3(3) . . . . ?
C1 N1 C16 C17 -93.7(3) . . . . ?
C2 N1 C16 C17 78.8(3) . . . . ?
C1 N1 C16 C21 86.2(3) . . . . ?
C2 N1 C16 C21 -101.3(3) . . . . ?
C21 C16 C17 C18 2.0(4) . . . . ?
N1 C16 C17 C18 -178.1(2) . . . . ?
C21 C16 C17 C25 -175.6(2) . . . . ?
N1 C16 C17 C25 4.3(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C25 C17 C18 C19 177.2(3) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
C19 C20 C21 C22 -179.1(3) . . . . ?
C17 C16 C21 C20 -2.2(4) . . . . ?
N1 C16 C21 C20 177.9(2) . . . . ?
C17 C16 C21 C22 177.8(3) . . . . ?
N1 C16 C21 C22 -2.1(4) . . . . ?
C20 C21 C22 C23 -60.9(4) . . . . ?
C16 C21 C22 C23 119.1(3) . . . . ?
C20 C21 C22 C24 62.6(4) . . . . ?
C16 C21 C22 C24 -117.4(4) . . . . ?
C16 C17 C25 C26 106.7(3) . . . . ?
C18 C17 C25 C26 -70.8(4) . . . . ?
C16 C17 C25 C27 -128.8(3) . . . . ?
C18 C17 C25 C27 53.7(4) . . . . ?
C31 O1 C28 C29 68.6(18) . . . . ?
O1 C28 C29 C30 -41.1(19) . . . . ?
C28 C29 C30 C31 6(2) . . . . ?
C28 O1 C31 C30 -59.9(18) . . . . ?
C29 C30 C31 O1 34(2) . . . . ?
C31' O1' C28' C29' 33(2) . . . . ?
O1' C28' C29' C30' -62(2) . . . . ?
C28' C29' C30' C31' 73.2(17) . . . . ?
C28' O1' C31' C30' 15(2) . . . . ?
C29' C30' C31' O1' -56.6(18) . . . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 1881414'
_audit_update_record             
;
2019-01-29 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H104 Co2 Li2 N4 O2 S6'
_chemical_formula_weight         1501.78

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1048(15)
_cell_length_b                   15.2174(16)
_cell_length_c                   19.0290(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.200(3)
_cell_angle_gamma                90
_cell_volume                     4084.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9066
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      26.63

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.606
_shelx_estimated_absorpt_T_min   0.863
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5147
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omegaφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88772
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0946
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.140
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7314
_reflns_number_gt                5305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0451P)²+30.9033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7314
_refine_ls_number_parameters     527
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2373
_refine_ls_wR_factor_gt          0.2218
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT094_compound_2          
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....	4.59 Report
RESPONSE: It is unsuccessful to attempt to resolve these residues that are 
around 1.38 angstrom from Li(1), 0.71 angstrom from S(3) even though different
absorption correction methods including empirical, numerical methods attempted. 
There is no twinning issues and no disordered issues around Li(1) and S(3). 
These residues are of no chemical significance.
;
_vrf_PLAT220_compound_2          
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 		6.7 Ratio
RESPONSE: due to high thermal motion of atoms from THF that is bonded to Li(1)
even though they were modeled as disordered. False alarm.
;
_vrf_DIFMX02_compound_2          
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: It is unsuccessful to attempt to resolve these residues that are 
around 1.38 angstrom from Li(1), 0.71 angstrom from S(3) even though different
absorption correction methods including empirical, numerical methods attempted. 
There is no twinning issues and no disordered issues around Li(1) and S(3).
These residues are of no chemical significance. 
;
_vrf_PLAT097_compound_2          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.33 eA-3  
RESPONSE: It is unsuccessful to attempt to resolve this residual density that is 
around 1.38 angstrom from Li(1) even though different absorption correction 
methods including empirical, numerical methods attempted. There is no twinning 
issues and no disordered issues around Li(1). These residues are of 
no chemical significance.
;
_vrf_PLAT234_compound_2          
;
PROBLEM: Large Hirshfeld Difference C33      --C34      .       0.16 Ang.  
RESPONSE: due to high thermal motion of atoms from Cp groups that 
are bonded to Co(1).
;
_vrf_PLAT241_compound_2          
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C34 Check 
RESPONSE: due to high thermal motion of atoms from Cp groups that 
are bonded to Co(1).
;

# end Validation Reply Form

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 0.83581(12) 0.32953(11) 0.49908(9) 0.0424(4) Uani 1 1 d . . . . .
S2 S 0.59155(17) 0.09866(15) 0.62488(10) 0.0661(6) Uani 1 1 d . . . . .
S3 S 0.54711(15) 0.09952(13) 0.43771(10) 0.0565(5) Uani 1 1 d . . . . .
N1 N 0.7201(3) 0.2158(3) 0.5699(2) 0.0324(11) Uani 1 1 d . . . . .
N2 N 0.6982(3) 0.2140(3) 0.4582(2) 0.0306(11) Uani 1 1 d . . . . .
C1 C 0.7514(4) 0.2526(4) 0.5091(3) 0.0262(12) Uani 1 1 d . . . . .
C2 C 0.6474(5) 0.1543(4) 0.5578(3) 0.0390(15) Uani 1 1 d . . . . .
C3 C 0.6322(4) 0.1540(4) 0.4871(3) 0.0380(14) Uani 1 1 d . . . . .
C4 C 0.7032(4) 0.2355(4) 0.3847(3) 0.0363(14) Uani 1 1 d . . . . .
C5 C 0.6533(5) 0.3081(4) 0.3616(3) 0.0441(16) Uani 1 1 d . . . . .
C6 C 0.6570(6) 0.3267(6) 0.2901(4) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.6234 0.3744 0.2722 0.072 Uiso 1 1 calc R U . . .
C7 C 0.7095(6) 0.2758(6) 0.2462(4) 0.065(2) Uani 1 1 d . . . . .
H7 H 0.7122 0.2900 0.1987 0.078 Uiso 1 1 calc R U . . .
C8 C 0.7588(6) 0.2037(6) 0.2704(4) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.7936 0.1695 0.2393 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7563(5) 0.1819(5) 0.3418(3) 0.0453(16) Uani 1 1 d . . . . .
C10 C 0.8098(6) 0.1034(5) 0.3698(4) 0.0568(19) Uani 1 1 d . . . . .
H10 H 0.7758 0.0832 0.4116 0.068 Uiso 1 1 calc R U . . .
C11 C 0.8144(8) 0.0256(6) 0.3194(6) 0.093(3) Uani 1 1 d . . . . .
H11A H 0.8494 -0.0214 0.3409 0.140 Uiso 1 1 calc R U . . .
H11B H 0.7513 0.0060 0.3087 0.140 Uiso 1 1 calc R U . . .
H11C H 0.8454 0.0433 0.2768 0.140 Uiso 1 1 calc R U . . .
C12 C 0.9092(7) 0.1284(7) 0.3936(5) 0.086(3) Uani 1 1 d . . . . .
H12A H 0.9413 0.0772 0.4111 0.129 Uiso 1 1 calc R U . . .
H12B H 0.9438 0.1522 0.3546 0.129 Uiso 1 1 calc R U . . .
H12C H 0.9053 0.1717 0.4302 0.129 Uiso 1 1 calc R U . . .
C13 C 0.5951(5) 0.3647(5) 0.4103(4) 0.0523(18) Uani 1 1 d . . . . .
H13 H 0.6082 0.3445 0.4583 0.063 Uiso 1 1 calc R U . . .
C14 C 0.4891(6) 0.3518(7) 0.3974(6) 0.087(3) Uani 1 1 d . . . . .
H14A H 0.4539 0.3884 0.4290 0.131 Uiso 1 1 calc R U . . .
H14B H 0.4741 0.3674 0.3498 0.131 Uiso 1 1 calc R U . . .
H14C H 0.4728 0.2914 0.4053 0.131 Uiso 1 1 calc R U . . .
C15 C 0.6222(7) 0.4604(6) 0.4073(6) 0.085(3) Uani 1 1 d . . . . .
H15A H 0.5833 0.4933 0.4391 0.128 Uiso 1 1 calc R U . . .
H15B H 0.6876 0.4669 0.4205 0.128 Uiso 1 1 calc R U . . .
H15C H 0.6131 0.4820 0.3603 0.128 Uiso 1 1 calc R U . . .
C16 C 0.7546(4) 0.2428(4) 0.6373(3) 0.0356(14) Uani 1 1 d . . . . .
C17 C 0.7021(5) 0.3028(5) 0.6766(3) 0.0455(16) Uani 1 1 d . . . . .
C18 C 0.7386(7) 0.3283(6) 0.7417(4) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.7044 0.3673 0.7694 0.079 Uiso 1 1 calc R U . . .
C19 C 0.8229(7) 0.2974(7) 0.7653(4) 0.080(3) Uani 1 1 d . . . . .
H19 H 0.8472 0.3176 0.8078 0.096 Uiso 1 1 calc R U . . .
C20 C 0.8726(7) 0.2372(7) 0.7275(4) 0.078(3) Uani 1 1 d . . . . .
H20 H 0.9295 0.2155 0.7453 0.093 Uiso 1 1 calc R U . . .
C21 C 0.8395(5) 0.2075(5) 0.6623(4) 0.0525(18) Uani 1 1 d . . . . .
C22 C 0.8918(6) 0.1372(6) 0.6215(4) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.8600 0.1308 0.5759 0.080 Uiso 1 1 calc R U . . .
C23 C 0.9949(7) 0.1613(9) 0.6073(6) 0.108(4) Uani 1 1 d . . . . .
H23A H 1.0247 0.1148 0.5814 0.162 Uiso 1 1 calc R U . . .
H23B H 0.9973 0.2147 0.5805 0.162 Uiso 1 1 calc R U . . .
H23C H 1.0276 0.1696 0.6512 0.162 Uiso 1 1 calc R U . . .
C24 C 0.8843(11) 0.0499(8) 0.6594(8) 0.148(6) Uani 1 1 d . . . . .
H24A H 0.9176 0.0056 0.6333 0.221 Uiso 1 1 calc R U . . .
H24B H 0.9119 0.0551 0.7055 0.221 Uiso 1 1 calc R U . . .
H24C H 0.8188 0.0336 0.6635 0.221 Uiso 1 1 calc R U . . .
C25 C 0.6105(5) 0.3394(5) 0.6468(4) 0.0556(19) Uani 1 1 d . . . . .
H25 H 0.5897 0.3000 0.6091 0.067 Uiso 1 1 calc R U . . .
C26 C 0.6268(6) 0.4287(6) 0.6150(5) 0.078(3) Uani 1 1 d . . . . .
H26A H 0.5681 0.4509 0.5964 0.117 Uiso 1 1 calc R U . . .
H26B H 0.6502 0.4680 0.6504 0.117 Uiso 1 1 calc R U . . .
H26C H 0.6724 0.4240 0.5778 0.117 Uiso 1 1 calc R U . . .
C27 C 0.5313(7) 0.3430(8) 0.7013(6) 0.099(4) Uani 1 1 d . . . . .
H27A H 0.4750 0.3665 0.6800 0.149 Uiso 1 1 calc R U . . .
H27B H 0.5187 0.2848 0.7184 0.149 Uiso 1 1 calc R U . . .
H27C H 0.5504 0.3799 0.7397 0.149 Uiso 1 1 calc R U . . .
Li1 Li 0.4604(11) 0.0568(10) 0.5484(8) 0.075(4) Uani 1 1 d . . . . .
O1 O 0.3404(6) 0.1218(6) 0.5510(5) 0.121(3) Uani 1 1 d D . . . .
C28 C 0.353(3) 0.2162(11) 0.555(3) 0.146(8) Uani 0.63(4) 1 d D U P A 1
H28A H 0.4063 0.2345 0.5262 0.175 Uiso 0.63(4) 1 calc R U P A 1
H28B H 0.3640 0.2348 0.6028 0.175 Uiso 0.63(4) 1 calc R U P A 1
C29 C 0.261(2) 0.2546(18) 0.527(2) 0.173(9) Uani 0.63(4) 1 d D U P A 1
H29A H 0.2163 0.2638 0.5643 0.208 Uiso 0.63(4) 1 calc R U P A 1
H29B H 0.2727 0.3102 0.5033 0.208 Uiso 0.63(4) 1 calc R U P A 1
C30 C 0.224(2) 0.187(2) 0.475(2) 0.176(9) Uani 0.63(4) 1 d D U P A 1
H30A H 0.1570 0.1771 0.4819 0.211 Uiso 0.63(4) 1 calc R U P A 1
H30B H 0.2343 0.2064 0.4270 0.211 Uiso 0.63(4) 1 calc R U P A 1
C31 C 0.279(2) 0.1056(19) 0.4897(17) 0.158(11) Uani 0.63(4) 1 d D U P A 1
H31A H 0.3175 0.0903 0.4493 0.189 Uiso 0.63(4) 1 calc R U P A 1
H31B H 0.2364 0.0573 0.4993 0.189 Uiso 0.63(4) 1 calc R U P A 1
C28' C 0.332(6) 0.2180(13) 0.545(4) 0.164(11) Uani 0.37(4) 1 d D U P A 2
H28C H 0.3938 0.2448 0.5415 0.197 Uiso 0.37(4) 1 calc R U P A 2
H28D H 0.2995 0.2418 0.5856 0.197 Uiso 0.37(4) 1 calc R U P A 2
C29' C 0.275(4) 0.237(3) 0.479(3) 0.169(10) Uani 0.37(4) 1 d D U P A 2
H29C H 0.2223 0.2761 0.4893 0.202 Uiso 0.37(4) 1 calc R U P A 2
H29D H 0.3144 0.2641 0.4435 0.202 Uiso 0.37(4) 1 calc R U P A 2
C30' C 0.238(4) 0.149(3) 0.453(2) 0.162(10) Uani 0.37(4) 1 d D U P A 2
H30C H 0.2707 0.1315 0.4108 0.194 Uiso 0.37(4) 1 calc R U P A 2
H30D H 0.1707 0.1522 0.4438 0.194 Uiso 0.37(4) 1 calc R U P A 2
C31' C 0.258(4) 0.087(3) 0.511(3) 0.158(12) Uani 0.37(4) 1 d D U P A 2
H31C H 0.2036 0.0824 0.5418 0.190 Uiso 0.37(4) 1 calc R U P A 2
H31D H 0.2727 0.0296 0.4926 0.190 Uiso 0.37(4) 1 calc R U P A 2
Co1 Co 1.01303(8) 0.46004(8) 0.33230(5) 0.0574(3) Uani 1 1 d D . . . .
C32 C 0.8742(7) 0.4316(10) 0.3231(5) 0.098(4) Uani 1 1 d . . . . .
H32 H 0.8445 0.3813 0.3399 0.117 Uiso 1 1 calc R U . . .
C33 C 0.8852(8) 0.5076(10) 0.3588(7) 0.103(4) Uani 1 1 d . . . . .
H33 H 0.8620 0.5197 0.4034 0.124 Uiso 1 1 calc R U . . .
C34 C 0.9353(9) 0.5623(9) 0.3185(8) 0.113(4) Uani 1 1 d . . . . .
H34 H 0.9562 0.6177 0.3322 0.135 Uiso 1 1 calc R U . . .
C35 C 0.9519(9) 0.5246(10) 0.2525(6) 0.107(4) Uani 1 1 d . . . . .
H35 H 0.9817 0.5505 0.2142 0.129 Uiso 1 1 calc R U . . .
C36 C 0.9151(7) 0.4415(10) 0.2563(5) 0.099(4) Uani 1 1 d . . . . .
H36 H 0.9168 0.3991 0.2211 0.119 Uiso 1 1 calc R U . . .
C37 C 1.0918(17) 0.455(2) 0.4180(10) 0.084(6) Uani 0.57(2) 1 d D U P B 1
H37 H 1.0778 0.4761 0.4627 0.101 Uiso 0.57(2) 1 calc R U P B 1
C38 C 1.072(2) 0.3717(18) 0.3930(14) 0.094(6) Uani 0.57(2) 1 d D U P B 1
H38 H 1.0400 0.3274 0.4168 0.113 Uiso 0.57(2) 1 calc R U P B 1
C39 C 1.1098(18) 0.3666(13) 0.3248(13) 0.092(6) Uani 0.57(2) 1 d D U P B 1
H39 H 1.1093 0.3170 0.2963 0.110 Uiso 0.57(2) 1 calc R U P B 1
C40 C 1.1488(15) 0.4492(16) 0.3066(10) 0.081(5) Uani 0.57(2) 1 d D U P B 1
H40 H 1.1770 0.4640 0.2641 0.097 Uiso 0.57(2) 1 calc R U P B 1
C41 C 1.1370(14) 0.5033(14) 0.3638(13) 0.086(6) Uani 0.57(2) 1 d D U P B 1
H41 H 1.1555 0.5619 0.3665 0.103 Uiso 0.57(2) 1 calc R U P B 1
C37' C 1.071(2) 0.400(3) 0.4206(12) 0.087(7) Uani 0.43(2) 1 d D U P B 2
H37' H 1.0395 0.3951 0.4632 0.104 Uiso 0.43(2) 1 calc R U P B 2
C38' C 1.070(2) 0.3409(18) 0.3661(18) 0.090(7) Uani 0.43(2) 1 d D U P B 2
H38' H 1.0417 0.2856 0.3668 0.108 Uiso 0.43(2) 1 calc R U P B 2
C39' C 1.119(3) 0.3785(19) 0.3090(13) 0.078(6) Uani 0.43(2) 1 d D U P B 2
H39' H 1.1234 0.3549 0.2640 0.094 Uiso 0.43(2) 1 calc R U P B 2
C40' C 1.159(2) 0.458(2) 0.3323(17) 0.091(7) Uani 0.43(2) 1 d D U P B 2
H40' H 1.1985 0.4952 0.3065 0.109 Uiso 0.43(2) 1 calc R U P B 2
C41' C 1.130(2) 0.471(2) 0.3998(18) 0.087(7) Uani 0.43(2) 1 d D U P B 2
H41' H 1.1457 0.5192 0.4278 0.104 Uiso 0.43(2) 1 calc R U P B 2


_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 C1 1.680(6) . ?
S2 C2 1.724(6) . ?
S2 Li1 2.434(15) . ?
S3 C3 1.733(6) . ?
S3 Li1 2.396(15) 3_656 ?
S3 Li1 2.525(16) . ?
N1 C1 1.361(7) . ?
N1 C2 1.406(8) . ?
N1 C16 1.430(7) . ?
N2 C1 1.357(7) . ?
N2 C3 1.417(7) . ?
N2 C4 1.437(7) . ?
C2 C3 1.362(8) . ?
C4 C9 1.378(9) . ?
C4 C5 1.381(9) . ?
C5 C6 1.391(9) . ?
C5 C13 1.511(10) . ?
C6 C7 1.361(11) . ?
C7 C8 1.377(11) . ?
C8 C9 1.399(10) . ?
C9 C10 1.509(10) . ?
C10 C12 1.522(12) . ?
C10 C11 1.525(11) . ?
C13 C15 1.507(11) . ?
C13 C14 1.526(11) . ?
C16 C17 1.395(9) . ?
C16 C21 1.395(9) . ?
C17 C18 1.395(10) . ?
C17 C25 1.514(10) . ?
C18 C19 1.354(12) . ?
C19 C20 1.361(12) . ?
C20 C21 1.399(11) . ?
C21 C22 1.515(11) . ?
C22 C24 1.517(14) . ?
C22 C23 1.524(13) . ?
C25 C26 1.506(11) . ?
C25 C27 1.527(11) . ?
Li1 O1 1.961(18) . ?
Li1 S3 2.396(15) 3_656 ?
Li1 Li1 2.77(4) 3_656 ?
O1 C31' 1.477(19) . ?
O1 C28' 1.474(19) . ?
O1 C28 1.449(16) . ?
O1 C31 1.469(16) . ?
C28 C29 1.516(18) . ?
C29 C30 1.513(17) . ?
C30 C31 1.488(17) . ?
C28' C29' 1.51(3) . ?
C29' C30' 1.51(2) . ?
C30' C31' 1.48(2) . ?
Co1 C41 1.960(18) . ?
Co1 C39 1.977(19) . ?
Co1 C34 1.922(13) . ?
Co1 C35 2.002(11) . ?
Co1 C32 2.013(10) . ?
Co1 C40 1.98(2) . ?
Co1 C37 1.97(2) . ?
Co1 C36 2.017(10) . ?
Co1 C33 2.009(11) . ?
Co1 C38 1.96(2) . ?
Co1 C37' 2.08(3) . ?
Co1 C41' 2.09(3) . ?
C32 C33 1.349(16) . ?
C32 C36 1.406(14) . ?
C33 C34 1.336(16) . ?
C34 C35 1.401(16) . ?
C35 C36 1.370(16) . ?
C37 C41 1.42(3) . ?
C37 C38 1.38(3) . ?
C38 C39 1.41(2) . ?
C39 C40 1.42(2) . ?
C40 C41 1.38(2) . ?
C37' C41' 1.42(3) . ?
C37' C38' 1.38(3) . ?
C38' C39' 1.41(2) . ?
C39' C40' 1.41(2) . ?
C40' C41' 1.37(2) . ?

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
C2 S2 Li1 92.0(4) . . ?
C3 S3 Li1 116.5(4) . 3_656 ?
C3 S3 Li1 90.4(4) . . ?
Li1 S3 Li1 68.3(7) 3_656 . ?
C1 N1 C2 112.0(5) . . ?
C1 N1 C16 122.2(5) . . ?
C2 N1 C16 125.6(5) . . ?
C1 N2 C3 111.4(5) . . ?
C1 N2 C4 124.5(5) . . ?
C3 N2 C4 124.0(5) . . ?
N2 C1 N1 104.3(5) . . ?
N2 C1 S1 127.7(4) . . ?
N1 C1 S1 128.0(4) . . ?
C3 C2 N1 106.0(5) . . ?
C3 C2 S2 131.1(5) . . ?
N1 C2 S2 122.8(4) . . ?
C2 C3 N2 106.2(5) . . ?
C2 C3 S3 130.1(5) . . ?
N2 C3 S3 123.5(5) . . ?
C9 C4 C5 124.2(6) . . ?
C9 C4 N2 118.1(6) . . ?
C5 C4 N2 117.7(6) . . ?
C4 C5 C6 117.0(7) . . ?
C4 C5 C13 122.5(6) . . ?
C6 C5 C13 120.4(6) . . ?
C7 C6 C5 120.4(7) . . ?
C6 C7 C8 121.6(7) . . ?
C7 C8 C9 119.9(7) . . ?
C4 C9 C8 116.8(7) . . ?
C4 C9 C10 122.1(6) . . ?
C8 C9 C10 121.1(6) . . ?
C9 C10 C12 111.5(7) . . ?
C9 C10 C11 114.5(7) . . ?
C12 C10 C11 109.9(7) . . ?
C5 C13 C15 112.9(7) . . ?
C5 C13 C14 111.2(7) . . ?
C15 C13 C14 111.5(7) . . ?
C17 C16 C21 121.7(6) . . ?
C17 C16 N1 119.3(6) . . ?
C21 C16 N1 119.0(6) . . ?
C16 C17 C18 117.6(7) . . ?
C16 C17 C25 119.6(6) . . ?
C18 C17 C25 122.8(7) . . ?
C19 C18 C17 121.3(8) . . ?
C18 C19 C20 120.8(8) . . ?
C21 C20 C19 121.0(8) . . ?
C16 C21 C20 117.5(7) . . ?
C16 C21 C22 121.0(6) . . ?
C20 C21 C22 121.4(7) . . ?
C21 C22 C24 109.8(8) . . ?
C21 C22 C23 112.8(8) . . ?
C24 C22 C23 111.3(9) . . ?
C17 C25 C26 110.5(7) . . ?
C17 C25 C27 112.6(7) . . ?
C26 C25 C27 110.7(7) . . ?
O1 Li1 S2 120.5(8) . . ?
O1 Li1 S3 117.3(8) . 3_656 ?
S2 Li1 S3 103.2(5) . 3_656 ?
O1 Li1 S3 108.2(6) . . ?
S2 Li1 S3 93.6(5) . . ?
S3 Li1 S3 111.7(7) 3_656 . ?
C31' O1 C28' 104(2) . . ?
C28 O1 C31 106.0(17) . . ?
C31' O1 Li1 119(3) . . ?
C28' O1 Li1 125(4) . . ?
C28 O1 Li1 113.3(16) . . ?
C31 O1 Li1 113.6(14) . . ?
O1 C28 C29 105.1(17) . . ?
C30 C29 C28 105.0(19) . . ?
C31 C30 C29 105.3(19) . . ?
C30 C31 O1 108.4(18) . . ?
O1 C28' C29' 108(2) . . ?
C30' C29' C28' 106(2) . . ?
C29' C30' C31' 105(2) . . ?
O1 C31' C30' 108(3) . . ?
C41 Co1 C39 69.4(9) . . ?
C41 Co1 C34 106.1(8) . . ?
C39 Co1 C34 165.2(9) . . ?
C41 Co1 C35 116.6(9) . . ?
C39 Co1 C35 126.4(8) . . ?
C34 Co1 C35 41.8(5) . . ?
C41 Co1 C32 164.9(7) . . ?
C39 Co1 C32 120.8(9) . . ?
C34 Co1 C32 66.9(6) . . ?
C35 Co1 C32 67.9(5) . . ?
C41 Co1 C40 40.8(6) . . ?
C39 Co1 C40 41.9(7) . . ?
C34 Co1 C40 125.7(8) . . ?
C35 Co1 C40 105.5(7) . . ?
C32 Co1 C40 154.2(7) . . ?
C41 Co1 C37 42.3(8) . . ?
C39 Co1 C37 69.2(9) . . ?
C34 Co1 C37 117.6(9) . . ?
C35 Co1 C37 152.4(11) . . ?
C32 Co1 C37 127.5(8) . . ?
C40 Co1 C37 70.1(8) . . ?
C41 Co1 C36 151.0(9) . . ?
C39 Co1 C36 108.6(8) . . ?
C34 Co1 C36 68.0(6) . . ?
C35 Co1 C36 39.9(5) . . ?
C32 Co1 C36 40.8(4) . . ?
C40 Co1 C36 118.1(7) . . ?
C37 Co1 C36 166.1(10) . . ?
C41 Co1 C33 127.1(7) . . ?
C39 Co1 C33 153.9(9) . . ?
C34 Co1 C33 39.7(5) . . ?
C35 Co1 C33 68.2(5) . . ?
C32 Co1 C33 39.2(5) . . ?
C40 Co1 C33 163.6(8) . . ?
C37 Co1 C33 108.1(7) . . ?
C36 Co1 C33 67.5(5) . . ?
C41 Co1 C38 70.9(10) . . ?
C39 Co1 C38 41.9(8) . . ?
C34 Co1 C38 151.5(10) . . ?
C35 Co1 C38 165.1(10) . . ?
C32 Co1 C38 108.4(8) . . ?
C40 Co1 C38 71.3(9) . . ?
C37 Co1 C38 41.3(8) . . ?
C36 Co1 C38 128.0(9) . . ?
C33 Co1 C38 118.7(9) . . ?
C34 Co1 C37' 133.5(10) . . ?
C35 Co1 C37' 175.3(10) . . ?
C32 Co1 C37' 111.0(10) . . ?
C36 Co1 C37' 141.9(12) . . ?
C33 Co1 C37' 107.9(9) . . ?
C34 Co1 C41' 117.7(11) . . ?
C35 Co1 C41' 139.6(12) . . ?
C32 Co1 C41' 146.6(11) . . ?
C36 Co1 C41' 171.0(10) . . ?
C33 Co1 C41' 121.5(10) . . ?
C37' Co1 C41' 39.7(10) . . ?
C33 C32 C36 108.5(12) . . ?
C33 C32 Co1 70.3(7) . . ?
C36 C32 Co1 69.7(6) . . ?
C32 C33 C34 107.8(11) . . ?
C32 C33 Co1 70.6(7) . . ?
C34 C33 Co1 66.6(7) . . ?
C35 C34 C33 110.5(13) . . ?
C35 C34 Co1 72.2(7) . . ?
C33 C34 Co1 73.7(8) . . ?
C36 C35 C34 105.4(11) . . ?
C36 C35 Co1 70.7(6) . . ?
C34 C35 Co1 66.1(7) . . ?
C35 C36 C32 107.6(11) . . ?
C35 C36 Co1 69.5(7) . . ?
C32 C36 Co1 69.4(6) . . ?
C41 C37 C38 108.4(18) . . ?
C41 C37 Co1 68.4(11) . . ?
C38 C37 Co1 68.8(13) . . ?
C39 C38 C37 106.9(18) . . ?
C39 C38 Co1 69.8(12) . . ?
C37 C38 Co1 69.9(13) . . ?
C40 C39 C38 109.0(16) . . ?
C40 C39 Co1 69.4(11) . . ?
C38 C39 Co1 68.3(13) . . ?
C39 C40 C41 106.9(16) . . ?
C39 C40 Co1 68.8(11) . . ?
C41 C40 Co1 68.6(11) . . ?
C37 C41 C40 108.8(18) . . ?
C37 C41 Co1 69.3(10) . . ?
C40 C41 Co1 70.5(11) . . ?
C41' C37' C38' 107(2) . . ?
C41' C37' Co1 70.8(19) . . ?
C38' C37' Co1 70.9(19) . . ?
C39' C38' C37' 108(2) . . ?
C39' C38' Co1 66.3(18) . . ?
C37' C38' Co1 70(2) . . ?
C40' C39' C38' 107.7(18) . . ?
C40' C39' Co1 72.3(19) . . ?
C38' C39' Co1 73.3(19) . . ?
C41' C40' C39' 107.2(18) . . ?
C41' C40' Co1 72.0(18) . . ?
C39' C40' Co1 66.9(18) . . ?
C40' C41' C37' 109(2) . . ?
C40' C41' Co1 69.6(19) . . ?
C37' C41' Co1 69.5(18) . . ?

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
C3 N2 C1 N1 1.0(6) . . . . ?
C4 N2 C1 N1 177.0(5) . . . . ?
C3 N2 C1 S1 -178.2(4) . . . . ?
C4 N2 C1 S1 -2.3(8) . . . . ?
C2 N1 C1 N2 -0.1(6) . . . . ?
C16 N1 C1 N2 -176.1(5) . . . . ?
C2 N1 C1 S1 179.2(5) . . . . ?
C16 N1 C1 S1 3.1(8) . . . . ?
C1 N1 C2 C3 -0.9(7) . . . . ?
C16 N1 C2 C3 175.0(6) . . . . ?
C1 N1 C2 S2 -178.4(5) . . . . ?
C16 N1 C2 S2 -2.6(9) . . . . ?
Li1 S2 C2 C3 -13.6(8) . . . . ?
Li1 S2 C2 N1 163.3(7) . . . . ?
N1 C2 C3 N2 1.4(7) . . . . ?
S2 C2 C3 N2 178.7(5) . . . . ?
N1 C2 C3 S3 -174.7(5) . . . . ?
S2 C2 C3 S3 2.5(11) . . . . ?
C1 N2 C3 C2 -1.6(7) . . . . ?
C4 N2 C3 C2 -177.6(6) . . . . ?
C1 N2 C3 S3 174.9(4) . . . . ?
C4 N2 C3 S3 -1.1(8) . . . . ?
Li1 S3 C3 C2 -55.7(9) 3_656 . . . ?
Li1 S3 C3 C2 10.1(8) . . . . ?
Li1 S3 C3 N2 128.7(7) 3_656 . . . ?
Li1 S3 C3 N2 -165.5(6) . . . . ?
C1 N2 C4 C9 98.9(7) . . . . ?
C3 N2 C4 C9 -85.6(7) . . . . ?
C1 N2 C4 C5 -81.9(7) . . . . ?
C3 N2 C4 C5 93.5(7) . . . . ?
C9 C4 C5 C6 0.6(10) . . . . ?
N2 C4 C5 C6 -178.5(6) . . . . ?
C9 C4 C5 C13 179.4(6) . . . . ?
N2 C4 C5 C13 0.3(9) . . . . ?
C4 C5 C6 C7 -1.3(11) . . . . ?
C13 C5 C6 C7 180.0(7) . . . . ?
C5 C6 C7 C8 1.3(13) . . . . ?
C6 C7 C8 C9 -0.7(13) . . . . ?
C5 C4 C9 C8 0.0(10) . . . . ?
N2 C4 C9 C8 179.1(6) . . . . ?
C5 C4 C9 C10 179.8(6) . . . . ?
N2 C4 C9 C10 -1.1(9) . . . . ?
C7 C8 C9 C4 0.0(11) . . . . ?
C7 C8 C9 C10 -179.8(7) . . . . ?
C4 C9 C10 C12 -88.7(8) . . . . ?
C8 C9 C10 C12 91.1(9) . . . . ?
C4 C9 C10 C11 145.7(8) . . . . ?
C8 C9 C10 C11 -34.5(11) . . . . ?
C4 C5 C13 C15 125.1(8) . . . . ?
C6 C5 C13 C15 -56.2(10) . . . . ?
C4 C5 C13 C14 -108.7(8) . . . . ?
C6 C5 C13 C14 70.1(9) . . . . ?
C1 N1 C16 C17 97.8(7) . . . . ?
C2 N1 C16 C17 -77.7(8) . . . . ?
C1 N1 C16 C21 -83.1(8) . . . . ?
C2 N1 C16 C21 101.5(8) . . . . ?
C21 C16 C17 C18 1.6(10) . . . . ?
N1 C16 C17 C18 -179.3(6) . . . . ?
C21 C16 C17 C25 179.9(7) . . . . ?
N1 C16 C17 C25 -1.0(9) . . . . ?
C16 C17 C18 C19 1.3(12) . . . . ?
C25 C17 C18 C19 -176.9(8) . . . . ?
C17 C18 C19 C20 -3.1(15) . . . . ?
C18 C19 C20 C21 1.9(16) . . . . ?
C17 C16 C21 C20 -2.7(11) . . . . ?
N1 C16 C21 C20 178.2(7) . . . . ?
C17 C16 C21 C22 175.3(7) . . . . ?
N1 C16 C21 C22 -3.9(10) . . . . ?
C19 C20 C21 C16 0.9(14) . . . . ?
C19 C20 C21 C22 -177.0(9) . . . . ?
C16 C21 C22 C24 -109.2(10) . . . . ?
C20 C21 C22 C24 68.7(12) . . . . ?
C16 C21 C22 C23 126.1(9) . . . . ?
C20 C21 C22 C23 -56.1(11) . . . . ?
C16 C17 C25 C26 -98.4(8) . . . . ?
C18 C17 C25 C26 79.8(9) . . . . ?
C16 C17 C25 C27 137.2(8) . . . . ?
C18 C17 C25 C27 -44.7(11) . . . . ?
C31 O1 C28 C29 32(4) . . . . ?
Li1 O1 C28 C29 157(2) . . . . ?
O1 C28 C29 C30 -29(4) . . . . ?
C28 C29 C30 C31 15(4) . . . . ?
C29 C30 C31 O1 4(4) . . . . ?
C28 O1 C31 C30 -23(4) . . . . ?
Li1 O1 C31 C30 -148(3) . . . . ?
C31' O1 C28' C29' -24(8) . . . . ?
Li1 O1 C28' C29' 117(5) . . . . ?
O1 C28' C29' C30' 8(9) . . . . ?
C28' C29' C30' C31' 11(8) . . . . ?
C28' O1 C31' C30' 32(7) . . . . ?
Li1 O1 C31' C30' -113(4) . . . . ?
C29' C30' C31' O1 -27(7) . . . . ?
C36 C32 C33 C34 -3.1(15) . . . . ?
Co1 C32 C33 C34 56.3(9) . . . . ?
C36 C32 C33 Co1 -59.5(8) . . . . ?
C32 C33 C34 C35 4.5(16) . . . . ?
Co1 C33 C34 C35 63.3(9) . . . . ?
C32 C33 C34 Co1 -58.7(9) . . . . ?
C33 C34 C35 C36 -4.1(15) . . . . ?
Co1 C34 C35 C36 60.1(9) . . . . ?
C33 C34 C35 Co1 -64.2(10) . . . . ?
C34 C35 C36 C32 2.0(14) . . . . ?
Co1 C35 C36 C32 59.1(8) . . . . ?
C34 C35 C36 Co1 -57.1(9) . . . . ?
C33 C32 C36 C35 0.6(14) . . . . ?
Co1 C32 C36 C35 -59.2(9) . . . . ?
C33 C32 C36 Co1 59.8(8) . . . . ?
C41 C37 C38 C39 3(3) . . . . ?
Co1 C37 C38 C39 60.3(17) . . . . ?
C41 C37 C38 Co1 -57.0(17) . . . . ?
C37 C38 C39 C40 -3(3) . . . . ?
Co1 C38 C39 C40 57.4(17) . . . . ?
C37 C38 C39 Co1 -60.4(18) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
Co1 C39 C40 C41 58.2(16) . . . . ?
C38 C39 C40 Co1 -56.8(18) . . . . ?
C38 C37 C41 C40 -2(3) . . . . ?
Co1 C37 C41 C40 -59.7(15) . . . . ?
C38 C37 C41 Co1 57.3(17) . . . . ?
C39 C40 C41 C37 1(3) . . . . ?
Co1 C40 C41 C37 58.9(15) . . . . ?
C39 C40 C41 Co1 -58.3(16) . . . . ?
C41' C37' C38' C39' -6(4) . . . . ?
Co1 C37' C38' C39' 56(3) . . . . ?
C41' C37' C38' Co1 -62(3) . . . . ?
C37' C38' C39' C40' 6(5) . . . . ?
Co1 C38' C39' C40' 65(3) . . . . ?
C37' C38' C39' Co1 -58(3) . . . . ?
C38' C39' C40' C41' -4(5) . . . . ?
Co1 C39' C40' C41' 61(3) . . . . ?
C38' C39' C40' Co1 -65(3) . . . . ?
C39' C40' C41' C37' 0(5) . . . . ?
Co1 C40' C41' C37' 58(3) . . . . ?
C39' C40' C41' Co1 -58(3) . . . . ?
C38' C37' C41' C40' 4(5) . . . . ?
Co1 C37' C41' C40' -58(3) . . . . ?
C38' C37' C41' Co1 62(3) . . . . ?

_refine_diff_density_max         2.334
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1881415'
_audit_update_record             
;
2019-01-24 deposited with the CCDC.
2019-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H140 K2 Li2 N4 O9 S6'
_chemical_formula_weight         1706.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5227(9)
_cell_length_b                   29.009(2)
_cell_length_c                   13.0842(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.110(2)
_cell_angle_gamma                90
_cell_volume                     4705.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9346
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      26.32

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.289
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5102
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Imus
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON 100 CMOS'
_diffrn_measurement_method       'Omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140881
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.108
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9268
_reflns_number_gt                6664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+9.9471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9268
_refine_ls_number_parameters     645
_refine_ls_number_restraints     537
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2127
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT220_compound_3          
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.2 Ratio 
RESPONSE: due to high thermal motion of atoms (especially C(38)) from one of THF molecules 
that are bonded to K(1) even though they were modeled as disordered. False alarm.
;
# end Validation Reply Form



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.22726(8) 0.40030(3) 0.14225(8) 0.0411(3) Uani 1 1 d D . . . .
S1 S 0.51226(9) 0.26384(3) 0.46603(8) 0.0362(3) Uani 1 1 d . . . . .
S2 S 0.60212(8) 0.44712(3) 0.54692(8) 0.0314(3) Uani 1 1 d . . . . .
S3 S 0.40678(10) 0.43686(3) 0.31623(9) 0.0407(3) Uani 1 1 d . . . . .
N1 N 0.5689(2) 0.35315(9) 0.5182(2) 0.0194(6) Uani 1 1 d . . . . .
N2 N 0.4525(2) 0.34734(9) 0.3810(2) 0.0190(6) Uani 1 1 d . . . . .
C1 C 0.5126(3) 0.32226(11) 0.4548(3) 0.0203(7) Uani 1 1 d . . . . .
C2 C 0.5435(3) 0.39878(12) 0.4844(3) 0.0224(8) Uani 1 1 d . . . . .
C3 C 0.4695(3) 0.39483(12) 0.3975(3) 0.0235(8) Uani 1 1 d . . . . .
C4 C 0.3759(3) 0.32778(11) 0.3013(3) 0.0193(7) Uani 1 1 d . . . . .
C5 C 0.2725(3) 0.31833(12) 0.3237(3) 0.0259(8) Uani 1 1 d . . . . .
C6 C 0.1995(3) 0.29832(13) 0.2448(3) 0.0313(9) Uani 1 1 d . . . . .
H6 H 0.1280 0.2918 0.2568 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2300(3) 0.28806(13) 0.1504(3) 0.0330(9) Uani 1 1 d . . . . .
H7 H 0.1803 0.2738 0.0985 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3326(3) 0.29849(13) 0.1310(3) 0.0308(9) Uani 1 1 d . . . . .
H8 H 0.3521 0.2917 0.0650 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4082(3) 0.31864(12) 0.2055(3) 0.0235(8) Uani 1 1 d . . . . .
C10 C 0.5214(3) 0.32898(15) 0.1848(3) 0.0342(9) Uani 1 1 d . . . . .
H10 H 0.5556 0.3497 0.2412 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5878(5) 0.2850(2) 0.1891(6) 0.0747(19) Uani 1 1 d . . . . .
H11A H 0.6610 0.2923 0.1756 0.112 Uiso 1 1 calc R U . . .
H11B H 0.5913 0.2710 0.2577 0.112 Uiso 1 1 calc R U . . .
H11C H 0.5541 0.2633 0.1368 0.112 Uiso 1 1 calc R U . . .
C12 C 0.5226(5) 0.3539(3) 0.0833(5) 0.092(3) Uani 1 1 d . . . . .
H12A H 0.5973 0.3599 0.0730 0.138 Uiso 1 1 calc R U . . .
H12B H 0.4874 0.3347 0.0267 0.138 Uiso 1 1 calc R U . . .
H12C H 0.4837 0.3832 0.0845 0.138 Uiso 1 1 calc R U . . .
C13 C 0.2384(3) 0.32902(15) 0.4274(3) 0.0344(9) Uani 1 1 d . . . . .
H13 H 0.3029 0.3417 0.4724 0.041 Uiso 1 1 calc R U . . .
C14 C 0.2031(5) 0.28613(19) 0.4800(4) 0.0640(16) Uani 1 1 d . . . . .
H14A H 0.1818 0.2946 0.5468 0.096 Uiso 1 1 calc R U . . .
H14B H 0.1418 0.2720 0.4364 0.096 Uiso 1 1 calc R U . . .
H14C H 0.2631 0.2641 0.4908 0.096 Uiso 1 1 calc R U . . .
C15 C 0.1521(5) 0.3663(2) 0.4163(5) 0.0636(15) Uani 1 1 d . . . . .
H15A H 0.1308 0.3729 0.4840 0.095 Uiso 1 1 calc R U . . .
H15B H 0.1808 0.3944 0.3886 0.095 Uiso 1 1 calc R U . . .
H15C H 0.0892 0.3557 0.3691 0.095 Uiso 1 1 calc R U . . .
C16 C 0.6472(3) 0.34042(11) 0.6048(3) 0.0224(8) Uani 1 1 d . . . . .
C17 C 0.6131(3) 0.33301(13) 0.7001(3) 0.0277(8) Uani 1 1 d . . . . .
C18 C 0.6905(4) 0.32018(14) 0.7824(3) 0.0347(10) Uani 1 1 d . . . . .
H18 H 0.6698 0.3154 0.8487 0.042 Uiso 1 1 calc R U . . .
C19 C 0.7970(3) 0.31436(13) 0.7687(3) 0.0339(10) Uani 1 1 d . . . . .
H19 H 0.8486 0.3051 0.8253 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8290(3) 0.32180(12) 0.6740(3) 0.0308(9) Uani 1 1 d . . . . .
H20 H 0.9026 0.3176 0.6659 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7551(3) 0.33548(12) 0.5896(3) 0.0265(8) Uani 1 1 d . . . . .
C22 C 0.7909(3) 0.34398(14) 0.4855(3) 0.0326(9) Uani 1 1 d . . . . .
H22 H 0.7270 0.3554 0.4377 0.039 Uiso 1 1 calc R U . . .
C23 C 0.8777(4) 0.38166(17) 0.4939(4) 0.0526(13) Uani 1 1 d . . . . .
H23A H 0.9000 0.3868 0.4260 0.079 Uiso 1 1 calc R U . . .
H23B H 0.8483 0.4103 0.5181 0.079 Uiso 1 1 calc R U . . .
H23C H 0.9401 0.3719 0.5429 0.079 Uiso 1 1 calc R U . . .
C24 C 0.8299(4) 0.30001(16) 0.4395(4) 0.0477(12) Uani 1 1 d . . . . .
H24A H 0.8523 0.3069 0.3723 0.071 Uiso 1 1 calc R U . . .
H24B H 0.8912 0.2875 0.4860 0.071 Uiso 1 1 calc R U . . .
H24C H 0.7713 0.2773 0.4305 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4962(4) 0.33814(15) 0.7151(3) 0.0382(10) Uani 1 1 d . . . . .
H25 H 0.4541 0.3453 0.6462 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4804(5) 0.37788(17) 0.7867(4) 0.0524(13) Uani 1 1 d . . . . .
H26A H 0.4039 0.3802 0.7946 0.079 Uiso 1 1 calc R U . . .
H26B H 0.5232 0.3725 0.8543 0.079 Uiso 1 1 calc R U . . .
H26C H 0.5038 0.4066 0.7574 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4520(4) 0.29268(18) 0.7531(4) 0.0504(12) Uani 1 1 d . . . . .
H27A H 0.3763 0.2968 0.7622 0.076 Uiso 1 1 calc R U . . .
H27B H 0.4576 0.2684 0.7020 0.076 Uiso 1 1 calc R U . . .
H27C H 0.4942 0.2839 0.8191 0.076 Uiso 1 1 calc R U . . .
O1 O 0.184(2) 0.3786(6) -0.0610(7) 0.064(5) Uani 0.57(2) 1 d D U P A 1
C28 C 0.197(2) 0.3371(5) -0.1234(13) 0.053(4) Uani 0.57(2) 1 d D U P A 1
H28A H 0.2737 0.3284 -0.1176 0.063 Uiso 0.57(2) 1 calc R U P A 1
H28B H 0.1565 0.3110 -0.0981 0.063 Uiso 0.57(2) 1 calc R U P A 1
C29 C 0.1548(14) 0.3470(5) -0.2293(10) 0.055(4) Uani 0.57(2) 1 d D U P A 1
H29A H 0.1145 0.3203 -0.2625 0.066 Uiso 0.57(2) 1 calc R U P A 1
H29B H 0.2136 0.3552 -0.2692 0.066 Uiso 0.57(2) 1 calc R U P A 1
C30 C 0.0828(12) 0.3865(5) -0.2210(11) 0.064(3) Uani 0.57(2) 1 d D U P A 1
H30A H 0.0840 0.4075 -0.2805 0.077 Uiso 0.57(2) 1 calc R U P A 1
H30B H 0.0078 0.3757 -0.2209 0.077 Uiso 0.57(2) 1 calc R U P A 1
C31 C 0.1217(18) 0.4112(4) -0.1223(11) 0.073(4) Uani 0.57(2) 1 d D U P A 1
H31A H 0.1658 0.4383 -0.1353 0.088 Uiso 0.57(2) 1 calc R U P A 1
H31B H 0.0602 0.4216 -0.0883 0.088 Uiso 0.57(2) 1 calc R U P A 1
O1' O 0.212(2) 0.3793(6) -0.0612(9) 0.049(4) Uani 0.43(2) 1 d D U P A 2
C28' C 0.195(2) 0.3331(6) -0.1046(18) 0.048(5) Uani 0.43(2) 1 d D U P A 2
H28C H 0.2657 0.3184 -0.1104 0.058 Uiso 0.43(2) 1 calc R U P A 2
H28D H 0.1567 0.3136 -0.0595 0.058 Uiso 0.43(2) 1 calc R U P A 2
C29' C 0.133(3) 0.3375(7) -0.2051(18) 0.077(6) Uani 0.43(2) 1 d D U P A 2
H29C H 0.0606 0.3233 -0.2057 0.092 Uiso 0.43(2) 1 calc R U P A 2
H29D H 0.1695 0.3221 -0.2579 0.092 Uiso 0.43(2) 1 calc R U P A 2
C30' C 0.1222(17) 0.3866(7) -0.2259(13) 0.100(7) Uani 0.43(2) 1 d D U P A 2
H30C H 0.1518 0.3941 -0.2903 0.120 Uiso 0.43(2) 1 calc R U P A 2
H30D H 0.0452 0.3955 -0.2351 0.120 Uiso 0.43(2) 1 calc R U P A 2
C31' C 0.182(2) 0.4121(5) -0.1383(14) 0.061(4) Uani 0.43(2) 1 d D U P A 2
H31C H 0.2467 0.4271 -0.1591 0.073 Uiso 0.43(2) 1 calc R U P A 2
H31D H 0.1357 0.4361 -0.1135 0.073 Uiso 0.43(2) 1 calc R U P A 2
O2 O 0.0111(8) 0.3800(6) 0.1287(17) 0.061(5) Uani 0.47(2) 1 d D U P A 1
C32 C -0.0380(14) 0.3409(8) 0.077(2) 0.082(6) Uani 0.47(2) 1 d D U P A 1
H32A H -0.0181 0.3127 0.1185 0.098 Uiso 0.47(2) 1 calc R U P A 1
H32B H -0.0136 0.3373 0.0091 0.098 Uiso 0.47(2) 1 calc R U P A 1
C33 C -0.1571(10) 0.3479(6) 0.0646(12) 0.056(4) Uani 0.47(2) 1 d D U P A 1
H33A H -0.1836 0.3663 0.0025 0.068 Uiso 0.47(2) 1 calc R U P A 1
H33B H -0.1971 0.3184 0.0633 0.068 Uiso 0.47(2) 1 calc R U P A 1
C34 C -0.1609(17) 0.3758(8) 0.1684(16) 0.081(6) Uani 0.47(2) 1 d D U P A 1
H34A H -0.2272 0.3947 0.1646 0.098 Uiso 0.47(2) 1 calc R U P A 1
H34B H -0.1565 0.3549 0.2287 0.098 Uiso 0.47(2) 1 calc R U P A 1
C35 C -0.0650(17) 0.4046(9) 0.173(2) 0.053(5) Uani 0.47(2) 1 d D U P A 1
H35A H -0.0825 0.4337 0.1347 0.064 Uiso 0.47(2) 1 calc R U P A 1
H35B H -0.0370 0.4122 0.2455 0.064 Uiso 0.47(2) 1 calc R U P A 1
O2' O 0.0067(7) 0.3912(5) 0.1008(12) 0.040(3) Uani 0.53(2) 1 d D U P A 2
C32' C -0.0426(12) 0.3519(5) 0.0502(14) 0.051(4) Uani 0.53(2) 1 d D U P A 2
H32C H 0.0104 0.3267 0.0489 0.061 Uiso 0.53(2) 1 calc R U P A 2
H32D H -0.0737 0.3595 -0.0217 0.061 Uiso 0.53(2) 1 calc R U P A 2
C33' C -0.1298(15) 0.3382(5) 0.1123(19) 0.077(5) Uani 0.53(2) 1 d D U P A 2
H33C H -0.1881 0.3204 0.0710 0.093 Uiso 0.53(2) 1 calc R U P A 2
H33D H -0.1011 0.3207 0.1751 0.093 Uiso 0.53(2) 1 calc R U P A 2
C34' C -0.1675(13) 0.3890(5) 0.1383(17) 0.067(5) Uani 0.53(2) 1 d D U P A 2
H34C H -0.2137 0.4031 0.0788 0.080 Uiso 0.53(2) 1 calc R U P A 2
H34D H -0.2063 0.3892 0.1993 0.080 Uiso 0.53(2) 1 calc R U P A 2
C35' C -0.0629(15) 0.4123(7) 0.160(2) 0.050(4) Uani 0.53(2) 1 d D U P A 2
H35C H -0.0707 0.4454 0.1420 0.060 Uiso 0.53(2) 1 calc R U P A 2
H35D H -0.0342 0.4097 0.2342 0.060 Uiso 0.53(2) 1 calc R U P A 2
O3 O 0.1387(12) 0.4815(3) 0.1828(11) 0.072(4) Uani 0.470(9) 1 d D U P A 1
C36 C 0.0934(15) 0.5132(4) 0.1036(12) 0.100(5) Uani 0.470(9) 1 d D U P A 1
H36A H 0.0138 0.5142 0.0995 0.120 Uiso 0.470(9) 1 calc R U P A 1
H36B H 0.1117 0.5035 0.0356 0.120 Uiso 0.470(9) 1 calc R U P A 1
C37 C 0.1401(17) 0.5593(5) 0.1320(14) 0.114(5) Uani 0.470(9) 1 d D U P A 1
H37A H 0.2074 0.5645 0.1018 0.137 Uiso 0.470(9) 1 calc R U P A 1
H37B H 0.0882 0.5843 0.1091 0.137 Uiso 0.470(9) 1 calc R U P A 1
C38 C 0.161(2) 0.5567(6) 0.2419(16) 0.120(7) Uani 0.470(9) 1 d D U P A 1
H38A H 0.1069 0.5750 0.2723 0.144 Uiso 0.470(9) 1 calc R U P A 1
H38B H 0.2333 0.5696 0.2665 0.144 Uiso 0.470(9) 1 calc R U P A 1
C39 C 0.1564(18) 0.5079(5) 0.2752(12) 0.073(4) Uani 0.470(9) 1 d D U P A 1
H39A H 0.0968 0.5033 0.3164 0.087 Uiso 0.470(9) 1 calc R U P A 1
H39B H 0.2250 0.4988 0.3175 0.087 Uiso 0.470(9) 1 calc R U P A 1
O3' O 0.1579(12) 0.4862(3) 0.1346(9) 0.068(3) Uani 0.530(9) 1 d D U P A 2
C36' C 0.2183(14) 0.5134(4) 0.0764(9) 0.092(4) Uani 0.530(9) 1 d D U P A 2
H36C H 0.1712 0.5281 0.0183 0.111 Uiso 0.530(9) 1 calc R U P A 2
H36D H 0.2732 0.4946 0.0482 0.111 Uiso 0.530(9) 1 calc R U P A 2
C37' C 0.2723(10) 0.5500(4) 0.1503(9) 0.073(3) Uani 0.530(9) 1 d D U P A 2
H37C H 0.3405 0.5385 0.1896 0.088 Uiso 0.530(9) 1 calc R U P A 2
H37D H 0.2869 0.5785 0.1133 0.088 Uiso 0.530(9) 1 calc R U P A 2
C38' C 0.1934(18) 0.5569(5) 0.2144(12) 0.068(4) Uani 0.530(9) 1 d D U P A 2
H38C H 0.1369 0.5782 0.1816 0.082 Uiso 0.530(9) 1 calc R U P A 2
H38D H 0.2257 0.5700 0.2816 0.082 Uiso 0.530(9) 1 calc R U P A 2
C39' C 0.1472(15) 0.5104(5) 0.2288(12) 0.069(4) Uani 0.530(9) 1 d D U P A 2
H39C H 0.0705 0.5127 0.2389 0.082 Uiso 0.530(9) 1 calc R U P A 2
H39D H 0.1878 0.4945 0.2891 0.082 Uiso 0.530(9) 1 calc R U P A 2
Li1 Li 0.4791(7) 0.5029(2) 0.6026(6) 0.0435(18) Uani 1 1 d . . . . .
O4 O 0.3500(3) 0.48358(11) 0.6603(2) 0.0520(9) Uani 1 1 d . . . . .
C40 C 0.2833(4) 0.45361(16) 0.5892(4) 0.0519(12) Uani 1 1 d . . . . .
H40A H 0.2729 0.4235 0.6220 0.062 Uiso 1 1 calc R U . . .
H40B H 0.3172 0.4483 0.5263 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1768(5) 0.47812(19) 0.5625(5) 0.0605(14) Uani 1 1 d . . . . .
H41A H 0.1766 0.4978 0.5007 0.073 Uiso 1 1 calc R U . . .
H41B H 0.1164 0.4559 0.5500 0.073 Uiso 1 1 calc R U . . .
C42 C 0.1696(5) 0.50691(18) 0.6582(5) 0.0683(18) Uani 1 1 d . . . . .
H42A H 0.1220 0.5340 0.6421 0.082 Uiso 1 1 calc R U . . .
H42B H 0.1429 0.4884 0.7130 0.082 Uiso 1 1 calc R U . . .
C43 C 0.2832(6) 0.52107(19) 0.6888(4) 0.0676(17) Uani 1 1 d . . . . .
H43A H 0.2985 0.5498 0.6526 0.081 Uiso 1 1 calc R U . . .
H43B H 0.2976 0.5266 0.7642 0.081 Uiso 1 1 calc R U . . .
O5 O 0.6654(7) 0.5272(3) -0.0314(6) 0.073(2) Uiso 0.5 1 d D . P B -1
C44 C 0.6058(11) 0.4903(5) -0.0847(11) 0.086(4) Uiso 0.5 1 d D . P B -1
H44A H 0.6498 0.4618 -0.0781 0.103 Uiso 0.5 1 calc R U P B -1
H44B H 0.5891 0.4980 -0.1590 0.103 Uiso 0.5 1 calc R U P B -1
C45 C 0.4972(13) 0.4820(7) -0.0384(15) 0.100(6) Uiso 0.5 1 d D . P B -1
H45A H 0.4360 0.4975 -0.0810 0.120 Uiso 0.5 1 calc R U P B -1
H45B H 0.4813 0.4486 -0.0354 0.120 Uiso 0.5 1 calc R U P B -1
C46 C 0.5164(15) 0.5024(8) 0.0686(16) 0.114(7) Uiso 0.5 1 d D . P B -1
H46A H 0.4531 0.5199 0.0847 0.137 Uiso 0.5 1 calc R U P B -1
H46B H 0.5360 0.4785 0.1221 0.137 Uiso 0.5 1 calc R U P B -1
C47 C 0.6167(13) 0.5357(6) 0.0564(12) 0.107(5) Uiso 0.5 1 d D . P B -1
H47A H 0.5913 0.5681 0.0542 0.128 Uiso 0.5 1 calc R U P B -1
H47B H 0.6716 0.5323 0.1182 0.128 Uiso 0.5 1 calc R U P B -1


_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 O3' 2.637(9) . ?
K1 O1 2.712(9) . ?
K1 O3 2.689(9) . ?
K1 O2 2.752(10) . ?
K1 O1' 2.711(11) . ?
K1 O2' 2.751(9) . ?
K1 S3 3.1490(13) . ?
K1 C8 3.246(4) . ?
K1 C7 3.258(4) . ?
K1 C6 3.287(4) . ?
K1 C9 3.301(3) . ?
K1 C4 3.336(3) . ?
S1 C1 1.701(3) . ?
S2 C2 1.733(3) . ?
S2 Li1 2.416(8) . ?
S2 Li1 2.531(7) 3_666 ?
S3 C3 1.732(4) . ?
S3 Li1 2.407(7) 3_666 ?
N1 C1 1.351(4) . ?
N1 C2 1.417(4) . ?
N1 C16 1.438(4) . ?
N2 C1 1.350(4) . ?
N2 C3 1.406(4) . ?
N2 C4 1.430(4) . ?
C2 C3 1.366(5) . ?
C4 C9 1.396(5) . ?
C4 C5 1.395(5) . ?
C5 C6 1.404(5) . ?
C5 C13 1.511(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.377(6) . ?
C8 C9 1.389(5) . ?
C9 C10 1.511(6) . ?
C10 C11 1.520(7) . ?
C10 C12 1.514(7) . ?
C13 C15 1.521(7) . ?
C13 C14 1.517(7) . ?
C16 C17 1.391(5) . ?
C16 C21 1.400(5) . ?
C17 C18 1.394(5) . ?
C17 C25 1.511(6) . ?
C18 C19 1.381(6) . ?
C19 C20 1.371(6) . ?
C20 C21 1.396(5) . ?
C21 C22 1.512(6) . ?
C22 C24 1.520(6) . ?
C22 C23 1.534(6) . ?
C25 C27 1.539(7) . ?
C25 C26 1.516(6) . ?
O1 C31 1.405(12) . ?
O1 C28 1.475(12) . ?
C28 C29 1.439(12) . ?
C29 C30 1.472(14) . ?
C30 C31 1.497(12) . ?
O1' C31' 1.401(14) . ?
O1' C28' 1.459(13) . ?
C28' C29' 1.439(14) . ?
C29' C30' 1.453(16) . ?
C30' C31' 1.477(15) . ?
O2 C35 1.380(13) . ?
O2 C32 1.414(12) . ?
C32 C33 1.491(16) . ?
C33 C34 1.587(16) . ?
C34 C35 1.457(14) . ?
O2' C35' 1.386(12) . ?
O2' C32' 1.415(11) . ?
C32' C33' 1.503(15) . ?
C33' C34' 1.599(15) . ?
C34' C35' 1.466(13) . ?
O3 C36 1.441(16) . ?
O3 C39 1.422(14) . ?
C36 C37 1.486(17) . ?
C37 C38 1.43(2) . ?
C38 C39 1.484(16) . ?
O3' C36' 1.392(15) . ?
O3' C39' 1.439(14) . ?
C36' C37' 1.527(14) . ?
C37' C38' 1.398(19) . ?
C38' C39' 1.491(14) . ?
Li1 O4 1.960(9) . ?
Li1 S3 2.407(7) 3_666 ?
Li1 S2 2.531(7) 3_666 ?
Li1 Li1 2.812(16) 3_666 ?
O4 C40 1.449(6) . ?
O4 C43 1.453(6) . ?
C40 C41 1.508(7) . ?
C41 C42 1.519(8) . ?
C42 C43 1.480(9) . ?
O5 C47 1.397(13) . ?
O5 C44 1.429(13) . ?
C44 C45 1.584(15) . ?
C45 C46 1.509(14) . ?
C46 C47 1.610(16) . ?

loop_
_geom_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
O1 K1 O3 111.5(5) . . ?
O1 K1 O2 80.2(7) . . ?
O3 K1 O2 76.7(5) . . ?
O3' K1 O1' 101.4(5) . . ?
O3' K1 O2' 76.5(4) . . ?
O1' K1 O2' 81.6(7) . . ?
O3' K1 S3 84.7(3) . . ?
O1 K1 S3 144.1(6) . . ?
O3 K1 S3 80.5(3) . . ?
O2 K1 S3 135.6(5) . . ?
O1' K1 S3 136.9(7) . . ?
O2' K1 S3 140.3(3) . . ?
O3' K1 C8 172.8(3) . . ?
O1 K1 C8 76.7(4) . . ?
O3 K1 C8 171.0(3) . . ?
O2 K1 C8 101.8(4) . . ?
O1' K1 C8 74.0(4) . . ?
O2' K1 C8 107.9(3) . . ?
S3 K1 C8 94.93(7) . . ?
O3' K1 C7 161.4(3) . . ?
O1 K1 C7 78.4(4) . . ?
O3 K1 C7 150.7(3) . . ?
O2 K1 C7 78.1(4) . . ?
O1' K1 C7 78.8(4) . . ?
O2' K1 C7 85.2(3) . . ?
S3 K1 C7 108.04(7) . . ?
C8 K1 C7 24.45(10) . . ?
O3' K1 C6 144.4(3) . . ?
O1 K1 C6 100.0(4) . . ?
O3 K1 C6 129.6(3) . . ?
O2 K1 C6 71.0(4) . . ?
O1' K1 C6 101.6(5) . . ?
O2' K1 C6 80.4(3) . . ?
S3 K1 C6 96.53(7) . . ?
C8 K1 C6 42.85(11) . . ?
C7 K1 C6 24.28(10) . . ?
O3' K1 C9 154.0(3) . . ?
O1 K1 C9 96.5(4) . . ?
O3 K1 C9 150.1(3) . . ?
O2 K1 C9 119.8(4) . . ?
O1' K1 C9 92.1(5) . . ?
O2' K1 C9 127.9(3) . . ?
S3 K1 C9 70.47(7) . . ?
C8 K1 C9 24.47(9) . . ?
C7 K1 C9 43.19(9) . . ?
C6 K1 C9 50.23(10) . . ?
O3' K1 C4 140.5(3) . . ?
O1 K1 C4 118.8(4) . . ?
O3 K1 C4 129.7(3) . . ?
O2 K1 C4 111.2(4) . . ?
O1' K1 C4 115.3(4) . . ?
O2' K1 C4 121.2(3) . . ?
S3 K1 C4 58.85(6) . . ?
C8 K1 C4 42.28(9) . . ?
C7 K1 C4 49.23(9) . . ?
C6 K1 C4 42.24(9) . . ?
C9 K1 C4 24.27(9) . . ?
C2 S2 Li1 116.0(2) . . ?
C2 S2 Li1 90.09(19) . 3_666 ?
Li1 S2 Li1 69.2(3) . 3_666 ?
C3 S3 Li1 92.9(2) . 3_666 ?
C3 S3 K1 115.01(12) . . ?
Li1 S3 K1 151.89(17) 3_666 . ?
C1 N1 C2 110.7(3) . . ?
C1 N1 C16 123.5(3) . . ?
C2 N1 C16 125.7(3) . . ?
C1 N2 C3 111.1(3) . . ?
C1 N2 C4 123.8(3) . . ?
C3 N2 C4 125.0(3) . . ?
N2 C1 N1 105.8(3) . . ?
N2 C1 S1 126.2(3) . . ?
N1 C1 S1 128.0(3) . . ?
C3 C2 N1 106.1(3) . . ?
C3 C2 S2 130.7(3) . . ?
N1 C2 S2 123.2(3) . . ?
C2 C3 N2 106.3(3) . . ?
C2 C3 S3 130.4(3) . . ?
N2 C3 S3 123.3(3) . . ?
C9 C4 C5 123.1(3) . . ?
C9 C4 N2 118.7(3) . . ?
C5 C4 N2 118.2(3) . . ?
C9 C4 K1 76.46(19) . . ?
C5 C4 K1 78.6(2) . . ?
N2 C4 K1 117.52(19) . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C13 120.5(3) . . ?
C4 C5 C13 122.4(3) . . ?
C6 C5 K1 75.2(2) . . ?
C4 C5 K1 77.4(2) . . ?
C13 C5 K1 116.7(2) . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 K1 80.4(2) . . ?
C7 C6 K1 76.6(2) . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 K1 79.1(2) . . ?
C8 C7 K1 77.3(2) . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 K1 80.0(2) . . ?
C7 C8 K1 78.2(2) . . ?
C8 C9 C4 117.1(3) . . ?
C8 C9 C10 121.5(4) . . ?
C4 C9 C10 121.4(3) . . ?
C8 C9 K1 75.6(2) . . ?
C4 C9 K1 79.27(19) . . ?
C10 C9 K1 116.2(2) . . ?
C9 C10 C11 110.5(4) . . ?
C9 C10 C12 112.2(4) . . ?
C11 C10 C12 111.1(5) . . ?
C5 C13 C15 110.3(4) . . ?
C5 C13 C14 112.1(4) . . ?
C15 C13 C14 112.2(4) . . ?
C17 C16 N1 118.9(3) . . ?
C17 C16 C21 122.5(3) . . ?
N1 C16 C21 118.6(3) . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C25 120.5(4) . . ?
C16 C17 C25 121.8(3) . . ?
C17 C18 C19 120.8(4) . . ?
C18 C19 C20 120.6(4) . . ?
C21 C20 C19 120.9(4) . . ?
C20 C21 C16 117.5(4) . . ?
C20 C21 C22 120.8(4) . . ?
C16 C21 C22 121.7(3) . . ?
C21 C22 C24 111.9(3) . . ?
C21 C22 C23 110.4(4) . . ?
C24 C22 C23 111.2(4) . . ?
C17 C25 C27 110.9(3) . . ?
C17 C25 C26 111.6(4) . . ?
C27 C25 C26 111.6(4) . . ?
C31 O1 C28 109.1(8) . . ?
C31 O1 K1 114.9(9) . . ?
C28 O1 K1 135.2(9) . . ?
C29 C28 O1 108.5(9) . . ?
C28 C29 C30 103.2(10) . . ?
C31 C30 C29 107.9(9) . . ?
O1 C31 C30 104.9(9) . . ?
O1 C31 K1 44.0(6) . . ?
C30 C31 K1 146.3(8) . . ?
C31' O1' C28' 109.6(10) . . ?
C31' O1' K1 122.0(11) . . ?
C28' O1' K1 125.2(15) . . ?
C29' C28' O1' 107.7(11) . . ?
C28' C29' C30' 106.4(12) . . ?
C31' C30' C29' 108.9(11) . . ?
O1' C31' C30' 105.8(11) . . ?
C35 O2 C32 109.5(10) . . ?
C35 O2 K1 126.4(11) . . ?
C32 O2 K1 124.0(11) . . ?
O2 C32 C33 107.8(11) . . ?
C34 C33 C32 97.1(12) . . ?
C35 C34 C33 101.7(12) . . ?
O2 C35 C34 107.5(12) . . ?
C35' O2' C32' 110.4(9) . . ?
C35' O2' K1 122.7(11) . . ?
C32' O2' K1 122.0(9) . . ?
O2' C32' C33' 105.2(10) . . ?
C34' C33' C32' 97.5(11) . . ?
C35' C34' C33' 100.5(11) . . ?
O2' C35' C34' 107.8(10) . . ?
C36 O3 C39 105.5(9) . . ?
C36 O3 K1 123.3(9) . . ?
C39 O3 K1 128.3(10) . . ?
O3 C36 C37 107.1(11) . . ?
C38 C37 C36 102.3(12) . . ?
C37 C38 C39 109.8(12) . . ?
C38 C39 O3 105.7(12) . . ?
C36' O3' C39' 108.4(9) . . ?
C36' O3' K1 110.8(10) . . ?
C39' O3' K1 119.8(8) . . ?
O3' C36' C37' 105.9(9) . . ?
O3' C36' K1 46.7(7) . . ?
C37' C36' K1 121.0(9) . . ?
C38' C37' C36' 101.1(11) . . ?
C37' C38' C39' 105.4(11) . . ?
C38' C39' O3' 104.3(11) . . ?
O4 Li1 S2 121.3(3) . . ?
O4 Li1 S3 120.5(4) . 3_666 ?
S2 Li1 S3 104.8(3) . 3_666 ?
O4 Li1 S2 101.4(3) . 3_666 ?
S2 Li1 S2 110.8(3) . 3_666 ?
S3 Li1 S2 94.2(2) 3_666 3_666 ?
O4 Li1 Li1 128.7(5) . 3_666 ?
S2 Li1 Li1 57.3(3) . 3_666 ?
S3 Li1 Li1 106.6(4) 3_666 3_666 ?
S2 Li1 Li1 53.5(2) 3_666 3_666 ?
C40 O4 C43 108.2(4) . . ?
C40 O4 Li1 110.9(3) . . ?
C43 O4 Li1 114.9(4) . . ?
O4 C40 C41 106.1(4) . . ?
C42 C41 C40 102.8(5) . . ?
C43 C42 C41 102.1(4) . . ?
O4 C43 C42 106.8(4) . . ?
C47 O5 C44 106.0(10) . . ?
O5 C44 C45 110.2(11) . . ?
C46 C45 C44 105.2(12) . . ?
C47 C46 C45 99.7(14) . . ?
O5 C47 C46 114.4(13) . . ?

loop_
_geom_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
C3 N2 C1 N1 -0.5(4) . . . . ?
C4 N2 C1 N1 -176.2(3) . . . . ?
C3 N2 C1 S1 177.5(3) . . . . ?
C4 N2 C1 S1 1.7(5) . . . . ?
C2 N1 C1 N2 0.3(4) . . . . ?
C16 N1 C1 N2 -176.8(3) . . . . ?
C2 N1 C1 S1 -177.5(3) . . . . ?
C16 N1 C1 S1 5.3(5) . . . . ?
C1 N1 C2 C3 -0.1(4) . . . . ?
C16 N1 C2 C3 177.0(3) . . . . ?
C1 N1 C2 S2 -179.2(3) . . . . ?
C16 N1 C2 S2 -2.2(5) . . . . ?
Li1 S2 C2 C3 57.5(5) . . . . ?
Li1 S2 C2 C3 -9.3(4) 3_666 . . . ?
Li1 S2 C2 N1 -123.5(3) . . . . ?
Li1 S2 C2 N1 169.7(4) 3_666 . . . ?
N1 C2 C3 N2 -0.2(4) . . . . ?
S2 C2 C3 N2 178.9(3) . . . . ?
N1 C2 C3 S3 -178.6(3) . . . . ?
S2 C2 C3 S3 0.5(6) . . . . ?
C1 N2 C3 C2 0.4(4) . . . . ?
C4 N2 C3 C2 176.1(3) . . . . ?
C1 N2 C3 S3 179.0(3) . . . . ?
C4 N2 C3 S3 -5.4(5) . . . . ?
Li1 S3 C3 C2 9.2(4) 3_666 . . . ?
K1 S3 C3 C2 -174.3(3) . . . . ?
Li1 S3 C3 N2 -169.0(4) 3_666 . . . ?
K1 S3 C3 N2 7.5(4) . . . . ?
C1 N2 C4 C9 -95.5(4) . . . . ?
C3 N2 C4 C9 89.4(4) . . . . ?
C1 N2 C4 C5 83.9(4) . . . . ?
C3 N2 C4 C5 -91.2(4) . . . . ?
C1 N2 C4 K1 175.4(3) . . . . ?
C3 N2 C4 K1 0.3(4) . . . . ?
C9 C4 C5 C6 0.6(5) . . . . ?
N2 C4 C5 C6 -178.8(3) . . . . ?
K1 C4 C5 C6 65.9(3) . . . . ?
C9 C4 C5 C13 -179.2(3) . . . . ?
N2 C4 C5 C13 1.5(5) . . . . ?
K1 C4 C5 C13 -113.8(3) . . . . ?
C9 C4 C5 K1 -65.4(3) . . . . ?
N2 C4 C5 K1 115.2(3) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C13 C5 C6 C7 -179.4(4) . . . . ?
K1 C5 C6 C7 68.0(3) . . . . ?
C4 C5 C6 K1 -67.1(3) . . . . ?
C13 C5 C6 K1 112.6(3) . . . . ?
C5 C6 C7 C8 -1.7(6) . . . . ?
K1 C6 C7 C8 68.2(3) . . . . ?
C5 C6 C7 K1 -69.9(3) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
K1 C7 C8 C9 70.3(3) . . . . ?
C6 C7 C8 K1 -69.2(3) . . . . ?
C7 C8 C9 C4 0.2(5) . . . . ?
K1 C8 C9 C4 69.6(3) . . . . ?
C7 C8 C9 C10 178.5(4) . . . . ?
K1 C8 C9 C10 -112.1(3) . . . . ?
C7 C8 C9 K1 -69.4(3) . . . . ?
C5 C4 C9 C8 -1.1(5) . . . . ?
N2 C4 C9 C8 178.3(3) . . . . ?
K1 C4 C9 C8 -67.5(3) . . . . ?
C5 C4 C9 C10 -179.4(3) . . . . ?
N2 C4 C9 C10 0.0(5) . . . . ?
K1 C4 C9 C10 114.2(3) . . . . ?
C5 C4 C9 K1 66.4(3) . . . . ?
N2 C4 C9 K1 -114.2(3) . . . . ?
C8 C9 C10 C11 -75.9(5) . . . . ?
C4 C9 C10 C11 102.3(5) . . . . ?
K1 C9 C10 C11 -164.4(3) . . . . ?
C8 C9 C10 C12 48.6(6) . . . . ?
C4 C9 C10 C12 -133.2(5) . . . . ?
K1 C9 C10 C12 -40.0(5) . . . . ?
C6 C5 C13 C15 -65.7(5) . . . . ?
C4 C5 C13 C15 114.0(4) . . . . ?
K1 C5 C13 C15 22.3(4) . . . . ?
C6 C5 C13 C14 60.1(5) . . . . ?
C4 C5 C13 C14 -120.2(4) . . . . ?
K1 C5 C13 C14 148.1(3) . . . . ?
C1 N1 C16 C17 -88.6(4) . . . . ?
C2 N1 C16 C17 94.7(4) . . . . ?
C1 N1 C16 C21 90.8(4) . . . . ?
C2 N1 C16 C21 -85.9(4) . . . . ?
N1 C16 C17 C18 179.3(3) . . . . ?
C21 C16 C17 C18 -0.1(5) . . . . ?
N1 C16 C17 C25 -0.2(5) . . . . ?
C21 C16 C17 C25 -179.5(4) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C25 C17 C18 C19 178.5(4) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C21 0.1(6) . . . . ?
C19 C20 C21 C16 -1.2(5) . . . . ?
C19 C20 C21 C22 179.6(3) . . . . ?
C17 C16 C21 C20 1.1(5) . . . . ?
N1 C16 C21 C20 -178.2(3) . . . . ?
C17 C16 C21 C22 -179.6(3) . . . . ?
N1 C16 C21 C22 1.1(5) . . . . ?
C20 C21 C22 C24 65.6(5) . . . . ?
C16 C21 C22 C24 -113.7(4) . . . . ?
C20 C21 C22 C23 -58.9(5) . . . . ?
C16 C21 C22 C23 121.9(4) . . . . ?
C18 C17 C25 C27 -58.9(5) . . . . ?
C16 C17 C25 C27 120.6(4) . . . . ?
C18 C17 C25 C26 66.2(5) . . . . ?
C16 C17 C25 C26 -114.3(4) . . . . ?
C31 O1 C28 C29 9(3) . . . . ?
K1 O1 C28 C29 178.1(17) . . . . ?
O1 C28 C29 C30 -21(2) . . . . ?
C28 C29 C30 C31 25.7(18) . . . . ?
C28 O1 C31 C30 7(2) . . . . ?
K1 O1 C31 C30 -164.4(12) . . . . ?
C28 O1 C31 K1 172(3) . . . . ?
C29 C30 C31 O1 -20.8(19) . . . . ?
C29 C30 C31 K1 -41(2) . . . . ?
C31' O1' C28' C29' -12(4) . . . . ?
K1 O1' C28' C29' 147(2) . . . . ?
O1' C28' C29' C30' 6(4) . . . . ?
C28' C29' C30' C31' 2(3) . . . . ?
C28' O1' C31' C30' 13(3) . . . . ?
K1 O1' C31' C30' -147.5(16) . . . . ?
C29' C30' C31' O1' -9(3) . . . . ?
C35 O2 C32 C33 16(3) . . . . ?
K1 O2 C32 C33 -166.4(18) . . . . ?
O2 C32 C33 C34 -33(2) . . . . ?
C32 C33 C34 C35 39(3) . . . . ?
C32 O2 C35 C34 12(3) . . . . ?
K1 O2 C35 C34 -165.9(15) . . . . ?
C33 C34 C35 O2 -32(3) . . . . ?
C35' O2' C32' C33' -22(2) . . . . ?
K1 O2' C32' C33' 133.6(16) . . . . ?
O2' C32' C33' C34' 38(2) . . . . ?
C32' C33' C34' C35' -41(2) . . . . ?
C32' O2' C35' C34' -7(2) . . . . ?
K1 O2' C35' C34' -162.2(13) . . . . ?
C33' C34' C35' O2' 30(3) . . . . ?
C39 O3 C36 C37 32(2) . . . . ?
K1 O3 C36 C37 -130.4(13) . . . . ?
O3 C36 C37 C38 -29(2) . . . . ?
C36 C37 C38 C39 15(3) . . . . ?
C37 C38 C39 O3 3(3) . . . . ?
C36 O3 C39 C38 -21(2) . . . . ?
K1 O3 C39 C38 139.6(16) . . . . ?
C39' O3' C36' C37' 15.4(17) . . . . ?
K1 O3' C36' C37' -117.9(10) . . . . ?
C39' O3' C36' K1 133.4(14) . . . . ?
O3' C36' C37' C38' -33.8(16) . . . . ?
K1 C36' C37' C38' -82.4(13) . . . . ?
C36' C37' C38' C39' 38.1(17) . . . . ?
C37' C38' C39' O3' -30.2(19) . . . . ?
C36' O3' C39' C38' 7.7(18) . . . . ?
K1 O3' C39' C38' 136.1(12) . . . . ?
C43 O4 C40 C41 8.5(5) . . . . ?
Li1 O4 C40 C41 -118.5(4) . . . . ?
O4 C40 C41 C42 -28.4(5) . . . . ?
C40 C41 C42 C43 36.9(5) . . . . ?
C40 O4 C43 C42 15.6(6) . . . . ?
Li1 O4 C43 C42 140.2(4) . . . . ?
C41 C42 C43 O4 -32.7(5) . . . . ?
C47 O5 C44 C45 12.4(17) . . . . ?
O5 C44 C45 C46 -22(2) . . . . ?
C44 C45 C46 C47 19(2) . . . . ?
C44 O5 C47 C46 1.0(19) . . . . ?
C45 C46 C47 O5 -14(2) . . . . ?

_refine_diff_density_max         0.737
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.079

