# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_Li-AOIA
_database_code_depnum_ccdc_archive 'CCDC 1957294'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-11-03 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         ?
_chemical_formula_sum            'C36 H30 Li2 N5 O13'
_chemical_formula_weight         754.53

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   23.699(3)
_cell_length_b                   16.6746(19)
_cell_length_c                   10.1581(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.153(3)
_cell_angle_gamma                90
_cell_volume                     3938.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20108
_cell_measurement_theta_min      2.396
_cell_measurement_theta_max      25.998

_exptl_crystal_description       'needle shaped'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20108
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.396
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             3753
_reflns_number_gt                2733
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1517P)²] 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         3753
_refine_ls_number_parameters     226
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2168
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_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
Li1 Li 0.29729(18) 0.5133(2) 0.0679(4) 0.0386(9) Uani 1 1 d . . . . .
C11 C 0.14816(9) 0.67459(12) 0.4870(2) 0.0310(5) Uani 1 1 d . . . . .
C12 C 0.15651(9) 0.75222(12) 0.44409(19) 0.0301(5) Uani 1 1 d . . . . .
H12 H 0.137272 0.795027 0.474203 0.036 Uiso 1 1 calc R U . . .
C13 C 0.19361(9) 0.76546(12) 0.35630(19) 0.0289(5) Uani 1 1 d . . . . .
C14 C 0.22243(9) 0.70199(11) 0.31014(19) 0.0279(5) Uani 1 1 d . . . . .
H14 H 0.246395 0.711000 0.249167 0.034 Uiso 1 1 calc R U . . .
C15 C 0.21509(9) 0.62505(12) 0.35595(19) 0.0279(5) Uani 1 1 d . . . . .
C16 C 0.17837(9) 0.61092(12) 0.4454(2) 0.0298(5) Uani 1 1 d . . . . .
H16 H 0.174117 0.559352 0.477000 0.036 Uiso 1 1 calc R U . . .
C17 C 0.24449(10) 0.55548(12) 0.3039(2) 0.0313(5) Uani 1 1 d . . . . .
C18 C 0.20206(10) 0.85077(12) 0.3158(2) 0.0316(5) Uani 1 1 d . . . . .
C21 C 0.09290(10) 0.58699(12) 0.5994(2) 0.0342(5) Uani 1 1 d . . . . .
H21A H 0.125618 0.559408 0.652405 0.041 Uiso 1 1 calc R U . . .
H21B H 0.079890 0.556939 0.517429 0.041 Uiso 1 1 calc R U . . .
C22 C 0.04527(10) 0.59430(12) 0.6773(2) 0.0315(5) Uani 1 1 d . . . . .
C23 C 0.05809(10) 0.59840(13) 0.8181(2) 0.0315(5) Uani 1 1 d . . . . .
C24 C 0.11580(11) 0.60579(14) 0.8920(2) 0.0394(6) Uani 1 1 d . . . . .
H24 H 0.146040 0.603532 0.845831 0.047 Uiso 1 1 calc R U . . .
C25 C 0.12785(12) 0.61598(15) 1.0271(3) 0.0485(7) Uani 1 1 d . . . . .
H25 H 0.165723 0.622276 1.071728 0.058 Uiso 1 1 calc R U . . .
C26 C 0.08226(13) 0.61699(15) 1.1003(2) 0.0463(6) Uani 1 1 d . . . . .
H26 H 0.090473 0.624018 1.192820 0.056 Uiso 1 1 calc R U . . .
C27 C 0.02707(11) 0.60777(14) 1.0357(2) 0.0398(6) Uani 1 1 d . . . . .
H27 H -0.001947 0.606940 1.085623 0.048 Uiso 1 1 calc R U . . .
C28 C 0.01185(10) 0.59918(12) 0.8917(2) 0.0319(5) Uani 1 1 d . . . . .
O11 O 0.10866(7) 0.66720(9) 0.56886(16) 0.0385(4) Uani 1 1 d . . . . .
O12 O 0.25742(8) 0.56234(9) 0.19118(15) 0.0415(4) Uani 1 1 d . . . . .
O13 O 0.25409(7) 0.49375(8) 0.37901(14) 0.0386(4) Uani 1 1 d . . . . .
O14 O 0.23362(8) 0.85826(9) 0.22502(16) 0.0393(4) Uani 1 1 d . . . . .
H14A H 0.234269 0.905437 0.202593 0.059 Uiso 1 1 calc R U . . .
O15 O 0.18029(7) 0.90624(9) 0.36651(16) 0.0389(4) Uani 1 1 d . . . . .
O1E O 0.36376(11) 0.57533(16) 0.0559(3) 0.0939(8) Uani 1 1 d . U . . .
C100 C 0.4026(6) 0.6352(9) 0.1447(14) 0.143(3) Uiso 0.5 1 d . U P . .
C101 C 0.4183(5) 0.6273(7) 0.2848(12) 0.124(3) Uiso 0.5 1 d . U P . .
C102 C 0.3825(5) 0.6722(7) 0.2283(11) 0.117(3) Uiso 0.5 1 d . U P . .
C103 C 0.3638(4) 0.6607(5) 0.0891(9) 0.090(2) Uiso 0.5 1 d . U P . .


_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
Li1 O12 1.894(4) . ?
Li1 O1E 1.908(5) . ?
Li1 O15 1.943(4) 4_545 ?
Li1 O13 1.996(4) 6_565 ?
C11 O11 1.372(2) . ?
C11 C16 1.391(3) . ?
C11 C12 1.392(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.389(3) . ?
C13 C18 1.505(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.394(3) . ?
C15 C17 1.501(3) . ?
C17 O12 1.246(2) . ?
C17 O13 1.275(2) . ?
C18 O15 1.221(3) . ?
C18 O14 1.301(3) . ?
C21 O11 1.439(2) . ?
C21 C22 1.503(3) . ?
C22 C23 1.405(3) . ?
C22 C28 1.401(3) 2_556 ?
C23 C24 1.432(3) . ?
C23 C28 1.441(3) . ?
C24 C25 1.357(3) . ?
C25 C26 1.425(4) . ?
C26 C27 1.354(4) . ?
C27 C28 1.444(3) . ?
O1E C100 1.529(15) . ?
O1E C103 1.463(10) . ?
C100 C102 1.218(15) . ?
C100 C101 1.405(16) . ?
C101 C102 1.192(14) . ?
C101 C103 2.222(15) . ?
C102 C103 1.412(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
O12 Li1 O1E 109.4(2) . . ?
O12 Li1 O15 107.96(19) . 4_545 ?
O1E Li1 O15 110.2(2) . 4_545 ?
O12 Li1 O13 115.6(2) . 6_565 ?
O1E Li1 O13 104.27(19) . 6_565 ?
O15 Li1 O13 109.36(18) 4_545 6_565 ?
O11 C11 C16 124.54(18) . . ?
O11 C11 C12 115.36(17) . . ?
C16 C11 C12 120.10(19) . . ?
C13 C12 C11 119.74(18) . . ?
C12 C13 C14 120.69(18) . . ?
C12 C13 C18 117.45(18) . . ?
C14 C13 C18 121.85(18) . . ?
C15 C14 C13 119.31(19) . . ?
C14 C15 C16 120.63(18) . . ?
C14 C15 C17 119.97(19) . . ?
C16 C15 C17 119.33(18) . . ?
C11 C16 C15 119.46(18) . . ?
O12 C17 O13 125.21(19) . . ?
O12 C17 C15 117.78(18) . . ?
O13 C17 C15 117.00(18) . . ?
O15 C18 O14 125.05(19) . . ?
O15 C18 C13 120.76(19) . . ?
O14 C18 C13 114.19(17) . . ?
O11 C21 C22 106.92(16) . . ?
C23 C22 C28 120.3(2) . 2_556 ?
C23 C22 C21 120.2(2) . . ?
C28 C22 C21 119.48(19) 2_556 . ?
C22 C23 C24 122.3(2) . . ?
C22 C23 C28 119.5(2) . . ?
C24 C23 C28 118.2(2) . . ?
C25 C24 C23 122.2(2) . . ?
C24 C25 C26 119.8(2) . . ?
C27 C26 C25 120.3(2) . . ?
C26 C27 C28 122.0(2) . . ?
C22 C28 C27 122.7(2) 2_556 . ?
C22 C28 C23 119.84(19) 2_556 . ?
C27 C28 C23 117.4(2) . . ?
C11 O11 C21 116.76(15) . . ?
C17 O12 Li1 144.13(18) . . ?
C17 O13 Li1 128.42(17) . 6_566 ?
C18 O15 Li1 137.0(2) . 4 ?
C100 O1E C103 41.8(5) . . ?
C100 O1E Li1 136.6(5) . . ?
C103 O1E Li1 118.5(4) . . ?
C102 C100 O1E 118.1(12) . . ?
C102 C100 C101 53.5(8) . . ?
O1E C100 C101 123.2(11) . . ?
C102 C101 C100 55.2(9) . . ?
C102 C101 C103 34.5(7) . . ?
C100 C101 C103 22.5(7) . . ?
C101 C102 C100 71.3(11) . . ?
C101 C102 C103 116.9(11) . . ?
C100 C102 C103 47.3(8) . . ?
O1E C103 C102 110.5(8) . . ?
O1E C103 C101 86.4(5) . . ?
C102 C103 C101 28.6(6) . . ?

_refine_diff_density_max         0.770
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.071


####################################################################### 
# 
# 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_Li-TMCA
_database_code_depnum_ccdc_archive 'CCDC 1957295'
loop_
_audit_author_name
_audit_author_address
'Kumar Biradha'
;Indian Institute of Technology Kharagpur
India
;
_audit_update_record             
;
2019-10-03 deposited with the CCDC.	2020-11-03 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         ?
_chemical_formula_sum            'C34 H38 Li2 N2 O12'
_chemical_formula_weight         680.54

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   21.90(3)
_cell_length_b                   16.99(2)
_cell_length_c                   9.436(14)
_cell_angle_alpha                90
_cell_angle_beta                 109.177(5)
_cell_angle_gamma                90
_cell_volume                     3316(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20584
_cell_measurement_theta_min      1.551
_cell_measurement_theta_max      25.996

_exptl_crystal_description       plate-shaped
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-2 CCD'
_diffrn_measurement_method       hemisphere
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20584
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.551
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3233
_reflns_number_gt                1827
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1446P)²] 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         3233
_refine_ls_number_parameters     274
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.2294
_refine_ls_wR_factor_gt          0.1893
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.989
_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
Li1 Li 0.3179(3) 0.5085(3) 0.0968(7) 0.0478(15) Uani 1 1 d . . . . .
C11 C 0.25561(16) 0.56491(17) 0.3063(3) 0.0316(8) Uani 1 1 d . . . . .
C12 C 0.21830(15) 0.63181(16) 0.3429(3) 0.0288(7) Uani 1 1 d . . . . .
C13 C 0.22186(15) 0.70643(17) 0.2887(3) 0.0303(7) Uani 1 1 d . . . . .
H13 H 0.246814 0.715760 0.227451 0.036 Uiso 1 1 calc R U . . .
C14 C 0.18774(16) 0.76781(16) 0.3263(3) 0.0321(8) Uani 1 1 d . . . . .
C15 C 0.15015(15) 0.75338(17) 0.4161(4) 0.0339(8) Uani 1 1 d . . . . .
H15 H 0.127791 0.794580 0.441622 0.041 Uiso 1 1 calc R U . . .
C16 C 0.14552(15) 0.67897(17) 0.4680(3) 0.0320(8) Uani 1 1 d . . . . .
C17 C 0.18067(15) 0.61785(16) 0.4336(3) 0.0303(7) Uani 1 1 d . . . . .
H17 H 0.178934 0.567634 0.471338 0.036 Uiso 1 1 calc R U . . .
C18 C 0.19263(16) 0.85077(17) 0.2812(4) 0.0352(8) Uani 1 1 d . . . . .
C21 C 0.09692(17) 0.59469(17) 0.6037(4) 0.0357(8) Uani 1 1 d . . . . .
H21A H 0.137058 0.574282 0.672737 0.043 Uiso 1 1 calc R U . . .
H21B H 0.082216 0.559426 0.518384 0.043 Uiso 1 1 calc R U . . .
C22 C 0.04671(16) 0.60059(17) 0.6805(4) 0.0331(8) Uani 1 1 d . . . . .
C23 C 0.06566(16) 0.60509(18) 0.8365(4) 0.0344(8) Uani 1 1 d . . . . .
C24 C 0.13650(18) 0.6130(2) 0.9289(4) 0.0529(10) Uani 1 1 d . . . . .
H24A H 0.140695 0.644637 1.015821 0.079 Uiso 1 1 calc R U . . .
H24B H 0.159293 0.637557 0.869439 0.079 Uiso 1 1 calc R U . . .
H24C H 0.154403 0.561740 0.959791 0.079 Uiso 1 1 calc R U . . .
C25 C 0.01867(17) 0.60377(18) 0.9063(4) 0.0352(8) Uani 1 1 d . . . . .
C26 C 0.03899(19) 0.6087(2) 1.0773(4) 0.0482(10) Uani 1 1 d . . . . .
H26A H 0.083873 0.622749 1.117236 0.072 Uiso 1 1 calc R U . . .
H26B H 0.032397 0.558566 1.116908 0.072 Uiso 1 1 calc R U . . .
H26C H 0.013462 0.647896 1.105167 0.072 Uiso 1 1 calc R U . . .
O11 O 0.26164(12) 0.50299(11) 0.3857(2) 0.0396(6) Uani 1 1 d . . . . .
O12 O 0.27732(12) 0.57326(12) 0.2020(3) 0.0421(6) Uani 1 1 d . . . . .
O13 O 0.22853(12) 0.86220(11) 0.1968(3) 0.0394(6) Uani 1 1 d . . . . .
H13A H 0.230569 0.909465 0.181359 0.059 Uiso 1 1 calc R U . . .
O14 O 0.16468(11) 0.90351(12) 0.3234(3) 0.0417(6) Uani 1 1 d . . . . .
O15 O 0.10671(11) 0.67172(11) 0.5553(3) 0.0372(6) Uani 1 1 d . . . . .
C1S C 0.4210(5) 0.5637(6) -0.0057(12) 0.086(3) Uani 0.6 1 d . U P . .
C1SA C 0.4525(11) 0.5636(12) 0.097(3) 0.126(6) Uani 0.4 1 d . U P . .
C3S C 0.4873(6) 0.6120(8) -0.1577(17) 0.152(5) Uani 0.6 1 d . U P . .
C3SA C 0.3839(11) 0.6943(8) 0.1270(18) 0.128(7) Uani 0.4 1 d . U P . .
C2S C 0.4766(7) 0.6917(7) 0.0347(15) 0.233(5) Uani 1 1 d . U . . .
N1S N 0.4644(4) 0.6142(5) -0.0182(14) 0.128(4) Uani 0.6 1 d . U P . .
N1SA N 0.4302(9) 0.6653(9) 0.0675(15) 0.119(4) Uani 0.4 1 d . U P . .
O1S O 0.3954(7) 0.5508(9) 0.0776(12) 0.064(3) Uani 0.6 1 d . U P . .
O1SA O 0.4047(12) 0.5434(15) 0.130(2) 0.103(6) Uani 0.4 1 d . U P . .
O1W O 0.5739(7) 0.5989(7) 0.0738(15) 0.081(4) Uani 0.25 1 d . . P . .


_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
Li1 O12 1.888(6) . ?
Li1 O1S 1.907(17) . ?
Li1 O14 1.924(7) 4_545 ?
Li1 O11 1.978(7) 6_565 ?
Li1 O1SA 1.92(3) . ?
C11 O12 1.234(4) . ?
C11 O11 1.273(4) . ?
C11 C12 1.505(4) . ?
C12 C13 1.379(4) . ?
C12 C17 1.389(4) . ?
C13 C14 1.395(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(4) . ?
C14 C18 1.486(4) . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 O15 1.369(4) . ?
C16 C17 1.393(4) . ?
C17 H17 0.9300 . ?
C18 O14 1.223(4) . ?
C18 O13 1.304(4) . ?
C21 O15 1.425(4) . ?
C21 C22 1.506(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.394(5) . ?
C22 C25 1.397(5) 2_556 ?
C23 C25 1.392(4) . ?
C23 C24 1.515(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.529(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O13 H13A 0.8200 . ?
C1S C1SA 0.99(2) . ?
C1S O1S 1.126(16) . ?
C1S N1S 1.315(12) . ?
C1S O1SA 1.48(2) . ?
C1S N1SA 1.846(19) . ?
C1SA O1SA 1.23(3) . ?
C1SA O1S 1.22(2) . ?
C1SA N1S 1.48(2) . ?
C1SA N1SA 1.79(3) . ?
C3S N1S 1.556(16) . ?
C3S C3S 1.99(3) 2_654 ?
C3SA N1SA 1.40(2) . ?
C2S N1SA 1.240(16) . ?
C2S N1S 1.402(15) . ?
N1S N1SA 1.538(19) . ?

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
O12 Li1 O1S 114.7(6) . . ?
O12 Li1 O14 113.7(3) . 4_545 ?
O1S Li1 O14 108.5(5) . 4_545 ?
O12 Li1 O11 110.0(3) . 6_565 ?
O1S Li1 O11 102.7(4) . 6_565 ?
O14 Li1 O11 106.3(3) 4_545 6_565 ?
O12 Li1 O1SA 110.2(8) . . ?
O1S Li1 O1SA 14.7(8) . . ?
O14 Li1 O1SA 99.4(8) 4_545 . ?
O11 Li1 O1SA 116.9(7) 6_565 . ?
O12 C11 O11 124.9(3) . . ?
O12 C11 C12 118.5(3) . . ?
O11 C11 C12 116.7(3) . . ?
C13 C12 C17 120.2(3) . . ?
C13 C12 C11 120.5(3) . . ?
C17 C12 C11 119.3(3) . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 C18 117.2(3) . . ?
C13 C14 C18 122.8(3) . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
O15 C16 C15 115.5(3) . . ?
O15 C16 C17 124.9(3) . . ?
C15 C16 C17 119.5(3) . . ?
C12 C17 C16 120.1(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O14 C18 O13 123.8(3) . . ?
O14 C18 C14 120.7(3) . . ?
O13 C18 C14 115.5(3) . . ?
O15 C21 C22 107.7(2) . . ?
O15 C21 H21A 110.2 . . ?
C22 C21 H21A 110.2 . . ?
O15 C21 H21B 110.2 . . ?
C22 C21 H21B 110.2 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C25 120.6(3) . 2_556 ?
C23 C22 C21 120.0(3) . . ?
C25 C22 C21 119.4(3) 2_556 . ?
C25 C23 C22 119.2(3) . . ?
C25 C23 C24 120.4(3) . . ?
C22 C23 C24 120.3(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C22 119.9(3) . 2_556 ?
C23 C25 C26 119.6(3) . . ?
C22 C25 C26 120.5(3) 2_556 . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 O11 Li1 125.7(3) . 6_566 ?
C11 O12 Li1 136.3(3) . . ?
C18 O13 H13A 109.5 . . ?
C18 O14 Li1 138.6(3) . 4 ?
C16 O15 C21 117.6(2) . . ?
C1SA C1S O1S 70.1(15) . . ?
C1SA C1S N1S 78.4(15) . . ?
O1S C1S N1S 136.8(15) . . ?
C1SA C1S O1SA 55.7(16) . . ?
O1S C1S O1SA 14.9(15) . . ?
N1S C1S O1SA 128.0(14) . . ?
C1SA C1S N1SA 71.3(16) . . ?
O1S C1S N1SA 86.5(12) . . ?
N1S C1S N1SA 55.2(8) . . ?
O1SA C1S N1SA 85.5(13) . . ?
C1S C1SA O1SA 82.8(19) . . ?
C1S C1SA O1S 60.2(14) . . ?
O1SA C1SA O1S 23.0(13) . . ?
C1S C1SA N1S 60.6(16) . . ?
O1SA C1SA N1S 136(2) . . ?
O1S C1SA N1S 114(2) . . ?
C1S C1SA N1SA 77.2(18) . . ?
O1SA C1SA N1SA 95.6(19) . . ?
O1S C1SA N1SA 86.3(16) . . ?
N1S C1SA N1SA 55.1(10) . . ?
N1S C3S C3S 177.1(11) . 2_654 ?
N1SA C2S N1S 70.9(10) . . ?
C1S N1S C2S 129.8(13) . . ?
C1S N1S C1SA 41.0(9) . . ?
C2S N1S C1SA 110.1(13) . . ?
C1S N1S N1SA 80.2(9) . . ?
C2S N1S N1SA 49.6(8) . . ?
C1SA N1S N1SA 72.9(12) . . ?
C1S N1S C3S 120.3(12) . . ?
C2S N1S C3S 104.3(9) . . ?
C1SA N1S C3S 142.6(12) . . ?
N1SA N1S C3S 143.8(9) . . ?
C2S N1SA C3SA 137.1(16) . . ?
C2S N1SA N1S 59.5(10) . . ?
C3SA N1SA N1S 162.1(14) . . ?
C2S N1SA C1SA 100.7(15) . . ?
C3SA N1SA C1SA 118.2(12) . . ?
N1S N1SA C1SA 52.0(10) . . ?
C2S N1SA C1S 104.1(13) . . ?
C3SA N1SA C1S 118.4(11) . . ?
N1S N1SA C1S 44.6(6) . . ?
C1SA N1SA C1S 31.5(8) . . ?
C1S O1S C1SA 49.7(12) . . ?
C1S O1S Li1 143.3(12) . . ?
C1SA O1S Li1 162.1(15) . . ?
C1SA O1SA C1S 41.5(13) . . ?
C1SA O1SA Li1 157(2) . . ?
C1S O1SA Li1 115.9(14) . . ?

_refine_diff_density_max         0.507
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.075





