# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b191010b_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2007059'
loop_
_audit_author_name
_audit_author_address
'Mingqiang Xue'
;Soochow University
China
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
_audit_creation_date             2020-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H96 Li8 N4 O12'
_chemical_formula_sum            'C64 H96 Li8 N4 O12'
_chemical_formula_weight         1168.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4644(5)
_cell_length_b                   12.0676(7)
_cell_length_c                   15.1154(8)
_cell_angle_alpha                88.701(2)
_cell_angle_beta                 78.029(2)
_cell_angle_gamma                82.275(2)
_cell_volume                     1673.47(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5201
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26479
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.612
_diffrn_ambient_temperature      120.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4655
_reflns_number_total             7665
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7665
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.8710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Li4-Li3
 3 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C30(H30A,H30B), C25(H25A,H25B), C15(H15A,H15B), C31(H31A,
 H31B), C29(H29A,H29B), C28(H28A,H28B), C32(H32A,H32B), C26(H26A,H26B),
 C12(H12A,H12B), C27(H27A,H27B), C14(H14A,H14B), C19(H19A,H19B), C17(H17A,H17B),
  C18(H18A,H18B), C13(H13A,H13B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C2(H2), C9(H9), C22(H22), C6(H6), C1(H1)
3.c X=CH2 refined with riding coordinates:
 C24(H24A,H24B), C11(H11A,H11B)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.70163(15) 0.41473(11) 0.73194(9) 0.0207(3) Uani 1 1 d . . . . .
O1 O 0.45937(15) 0.76990(12) 0.23508(10) 0.0231(3) Uani 1 1 d . . . . .
O6 O 0.92838(16) 0.17092(13) 0.70518(11) 0.0303(4) Uani 1 1 d . . . . .
O5 O 0.75508(16) 0.66187(13) 0.65042(11) 0.0295(4) Uani 1 1 d . . . . .
O2 O 0.40686(18) 0.85243(13) 0.04084(11) 0.0326(4) Uani 1 1 d . . . . .
O3 O 0.67248(17) 0.67735(15) 0.05114(11) 0.0386(4) Uani 1 1 d . . . . .
N1 N 0.32908(18) 0.73732(14) 0.41486(11) 0.0191(4) Uani 1 1 d . . . . .
N2 N 0.45985(18) 0.52220(14) 0.67234(11) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.3023(2) 0.65989(16) 0.48367(13) 0.0174(4) Uani 1 1 d . . . . .
C5 C 0.3639(2) 0.54944(17) 0.61235(14) 0.0187(4) Uani 1 1 d . . . . .
C4 C 0.3878(2) 0.63439(17) 0.54903(14) 0.0189(4) Uani 1 1 d . . . . .
H4 H 0.465039 0.676768 0.550124 0.023 Uiso 1 1 calc R . . . .
C2 C 0.1903(2) 0.59349(17) 0.48358(14) 0.0196(4) Uani 1 1 d . . . . .
H2 H 0.128721 0.608539 0.441254 0.024 Uiso 1 1 calc R . . . .
C8 C 0.3850(2) 0.83405(17) 0.42884(15) 0.0214(5) Uani 1 1 d . . . . .
C21 C 0.4205(2) 0.56017(17) 0.75940(14) 0.0206(5) Uani 1 1 d . . . . .
C23 C 0.6347(2) 0.45083(17) 0.81531(14) 0.0222(5) Uani 1 1 d . . . . .
C9 C 0.4607(2) 0.89059(18) 0.35963(15) 0.0237(5) Uani 1 1 d . . . . .
H9 H 0.484386 0.960556 0.375469 0.028 Uiso 1 1 calc R . . . .
C10 C 0.5106(2) 0.85829(18) 0.26431(15) 0.0247(5) Uani 1 1 d . . . . .
C22 C 0.5019(2) 0.53038(18) 0.82405(14) 0.0246(5) Uani 1 1 d . . . . .
H22 H 0.467321 0.565973 0.881321 0.029 Uiso 1 1 calc R . . . .
C6 C 0.2528(2) 0.48532(18) 0.60909(14) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.234845 0.426887 0.651442 0.028 Uiso 1 1 calc R . . . .
C1 C 0.1690(2) 0.50667(18) 0.54444(15) 0.0238(5) Uani 1 1 d . . . . .
H1 H 0.095548 0.461134 0.541622 0.029 Uiso 1 1 calc R . . . .
C7 C 0.3494(3) 0.88757(18) 0.52190(15) 0.0286(5) Uani 1 1 d . . . . .
H7A H 0.251634 0.874176 0.553030 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.352807 0.968254 0.515912 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.420851 0.854897 0.556945 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.6851(3) 0.4106(2) 0.88924(16) 0.0303(5) Uani 1 1 d . . . . .
H24A H 0.768972 0.356063 0.882308 0.036 Uiso 1 1 calc R . . . .
H24B H 0.636454 0.436993 0.947852 0.036 Uiso 1 1 calc R . . . .
C20 C 0.2810(2) 0.6397(2) 0.78647(15) 0.0297(5) Uani 1 1 d . . . . .
H20A H 0.287857 0.707924 0.750321 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.265766 0.658717 0.850738 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.198863 0.603927 0.775907 0.044 Uiso 1 1 calc GR . . . .
C16 C 0.7385(3) 0.6987(2) -0.04005(16) 0.0335(6) Uani 1 1 d . . . . .
H16A H 0.715777 0.778640 -0.054542 0.040 Uiso 1 1 calc R . . . .
H16B H 0.702201 0.653161 -0.082072 0.040 Uiso 1 1 calc R . . . .
C11 C 0.6055(3) 0.9159(2) 0.20816(17) 0.0365(6) Uani 1 1 d . . . . .
H11A H 0.637677 0.894314 0.146447 0.044 Uiso 1 1 calc R . . . .
H11B H 0.639970 0.977903 0.230499 0.044 Uiso 1 1 calc R . . . .
C30 C 1.0523(3) 0.1293(2) 0.55726(18) 0.0366(6) Uani 1 1 d . . . . .
H30A H 0.989626 0.177415 0.522870 0.044 Uiso 1 1 calc R . . . .
H30B H 1.112651 0.069746 0.516914 0.044 Uiso 1 1 calc R . . . .
C25 C 0.6634(3) 0.76859(19) 0.66231(18) 0.0348(6) Uani 1 1 d . . . . .
H25A H 0.561337 0.758232 0.688901 0.042 Uiso 1 1 calc R . . . .
H25B H 0.666156 0.806819 0.603452 0.042 Uiso 1 1 calc R . . . .
C15 C 0.3685(3) 0.8404(2) -0.04503(17) 0.0378(6) Uani 1 1 d . . . . .
H15A H 0.388358 0.761156 -0.064654 0.045 Uiso 1 1 calc R . . . .
H15B H 0.424901 0.885483 -0.091561 0.045 Uiso 1 1 calc R . . . .
C31 C 1.1463(3) 0.1975(2) 0.59925(18) 0.0393(6) Uani 1 1 d . . . . .
H31A H 1.238815 0.151743 0.605252 0.047 Uiso 1 1 calc R . . . .
H31B H 1.168822 0.264006 0.562147 0.047 Uiso 1 1 calc R . . . .
C29 C 0.9634(3) 0.0812(2) 0.63945(19) 0.0388(6) Uani 1 1 d . . . . .
H29A H 0.873685 0.058139 0.625772 0.047 Uiso 1 1 calc R . . . .
H29B H 1.020243 0.015539 0.661837 0.047 Uiso 1 1 calc R . . . .
C28 C 0.8698(3) 0.6630(2) 0.69982(18) 0.0354(6) Uani 1 1 d . . . . .
H28A H 0.962741 0.623206 0.665605 0.042 Uiso 1 1 calc R . . . .
H28B H 0.844819 0.626836 0.759458 0.042 Uiso 1 1 calc R . . . .
C32 C 1.0536(3) 0.2316(2) 0.69135(18) 0.0379(6) Uani 1 1 d . . . . .
H32A H 1.110140 0.212645 0.739126 0.046 Uiso 1 1 calc R . . . .
H32B H 1.021516 0.313249 0.693406 0.046 Uiso 1 1 calc R . . . .
C26 C 0.7233(3) 0.8365(2) 0.72527(19) 0.0436(7) Uani 1 1 d . . . . .
H26A H 0.672442 0.828959 0.788872 0.052 Uiso 1 1 calc R . . . .
H26B H 0.714771 0.916547 0.708627 0.052 Uiso 1 1 calc R . . . .
C12 C 0.3166(3) 0.9494(2) 0.0827(2) 0.0459(7) Uani 1 1 d . . . . .
H12A H 0.361079 1.017740 0.062356 0.055 Uiso 1 1 calc R . . . .
H12B H 0.303218 0.944563 0.149375 0.055 Uiso 1 1 calc R . . . .
C27 C 0.8817(3) 0.7848(2) 0.71097(19) 0.0426(7) Uani 1 1 d . . . . .
H27A H 0.941047 0.814738 0.656179 0.051 Uiso 1 1 calc R . . . .
H27B H 0.924045 0.797417 0.763942 0.051 Uiso 1 1 calc R . . . .
C14 C 0.2085(3) 0.8817(3) -0.03107(19) 0.0482(7) Uani 1 1 d . . . . .
H14A H 0.150852 0.818180 -0.023748 0.058 Uiso 1 1 calc R . . . .
H14B H 0.186658 0.927325 -0.083028 0.058 Uiso 1 1 calc R . . . .
C19 C 0.7844(3) 0.6382(3) 0.1003(2) 0.0510(8) Uani 1 1 d . . . . .
H19A H 0.797347 0.555578 0.103845 0.061 Uiso 1 1 calc R . . . .
H19B H 0.759342 0.669427 0.162453 0.061 Uiso 1 1 calc R . . . .
C17 C 0.9001(3) 0.6675(3) -0.0485(2) 0.0589(9) Uani 1 1 d . . . . .
H17A H 0.955468 0.719834 -0.088646 0.071 Uiso 1 1 calc R . . . .
H17B H 0.932478 0.590295 -0.071816 0.071 Uiso 1 1 calc R . . . .
C18 C 0.9169(3) 0.6778(3) 0.0490(2) 0.0624(9) Uani 1 1 d . . . . .
H18A H 1.005395 0.630267 0.059787 0.075 Uiso 1 1 calc R . . . .
H18B H 0.921527 0.756273 0.064641 0.075 Uiso 1 1 calc R . . . .
C13 C 0.1743(3) 0.9519(3) 0.0546(2) 0.0678(10) Uani 1 1 d . . . . .
H13A H 0.133951 1.029521 0.042671 0.081 Uiso 1 1 calc R . . . .
H13B H 0.102921 0.919685 0.102179 0.081 Uiso 1 1 calc R . . . .
Li4 Li 0.7391(4) 0.2579(3) 0.7053(2) 0.0246(8) Uani 1 1 d D . . . .
Li1 Li 0.4669(4) 0.6407(3) 0.3133(2) 0.0242(8) Uani 1 1 d . . . . .
Li2 Li 0.4759(4) 0.7276(3) 0.1143(3) 0.0290(9) Uani 1 1 d . . . . .
Li3 Li 0.6758(4) 0.5233(3) 0.6432(3) 0.0268(8) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O4 C23 1.341(2) . ?
O4 Li4 1.914(4) . ?
O4 Li1 2.054(4) 2_666 ?
O4 Li3 1.883(4) . ?
O1 C10 1.348(3) . ?
O1 Li4 1.977(4) 2_666 ?
O1 Li1 1.937(4) . ?
O1 Li2 1.876(4) . ?
O6 C29 1.444(3) . ?
O6 C32 1.452(3) . ?
O6 Li4 1.950(4) . ?
O5 C25 1.445(3) . ?
O5 C28 1.441(3) . ?
O5 Li3 1.936(4) . ?
O2 C15 1.434(3) . ?
O2 C12 1.428(3) . ?
O2 Li2 1.973(4) . ?
O3 C16 1.423(3) . ?
O3 C19 1.440(3) . ?
O3 Li2 1.930(4) . ?
N1 C3 1.389(3) . ?
N1 C8 1.382(3) . ?
N1 Li4 2.048(4) 2_666 ?
N1 Li1 2.064(4) . ?
N2 C5 1.415(2) . ?
N2 C21 1.363(3) . ?
N2 Li1 2.018(4) 2_666 ?
N2 Li3 2.002(4) . ?
C3 C4 1.406(3) . ?
C3 C2 1.413(3) . ?
C3 Li1 2.717(4) . ?
C5 C4 1.395(3) . ?
C5 C6 1.396(3) . ?
C4 H4 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.386(3) . ?
C2 Li3 2.429(4) 2_666 ?
C8 C9 1.364(3) . ?
C8 C7 1.515(3) . ?
C21 C22 1.378(3) . ?
C21 C20 1.512(3) . ?
C21 Li1 2.676(4) 2_666 ?
C21 Li3 2.666(4) . ?
C23 C22 1.460(3) . ?
C23 C24 1.359(3) . ?
C23 Li1 2.661(4) 2_666 ?
C23 Li2 2.627(5) 2_666 ?
C23 Li3 2.693(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.464(3) . ?
C10 C11 1.355(3) . ?
C10 Li1 2.773(4) . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C6 C1 1.381(3) . ?
C1 H1 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C24 H24A 0.9500 . ?
C24 H24B 0.9500 . ?
C24 Li2 2.414(5) 2_666 ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.504(3) . ?
C11 H11A 0.9500 . ?
C11 H11B 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.526(3) . ?
C30 C29 1.501(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.502(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.517(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.506(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.517(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.491(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.518(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.464(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
Li4 O1 1.977(4) 2_666 ?
Li4 N1 2.048(4) 2_666 ?
Li4 Li1 2.225(5) 2_666 ?
Li4 Li2 3.037(5) 2_666 ?
Li4 Li3 3.329(5) . ?
Li1 O4 2.054(4) 2_666 ?
Li1 N2 2.018(4) 2_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O4 Li4 120.07(17) . . ?
C23 O4 Li1 101.11(16) . 2_666 ?
C23 O4 Li3 112.19(17) . . ?
Li4 O4 Li1 68.09(15) . 2_666 ?
Li3 O4 Li4 122.48(17) . . ?
Li3 O4 Li1 80.35(16) . 2_666 ?
C10 O1 Li4 117.37(17) . 2_666 ?
C10 O1 Li1 113.92(17) . . ?
C10 O1 Li2 126.51(18) . . ?
Li1 O1 Li4 69.27(15) . 2_666 ?
Li2 O1 Li4 104.05(17) . 2_666 ?
Li2 O1 Li1 111.38(18) . . ?
C29 O6 C32 106.70(17) . . ?
C29 O6 Li4 112.55(17) . . ?
C32 O6 Li4 117.11(17) . . ?
C25 O5 Li3 121.83(17) . . ?
C28 O5 C25 108.95(17) . . ?
C28 O5 Li3 118.51(18) . . ?
C15 O2 Li2 124.93(18) . . ?
C12 O2 C15 106.34(18) . . ?
C12 O2 Li2 120.84(19) . . ?
C16 O3 C19 109.20(18) . . ?
C16 O3 Li2 128.08(18) . . ?
C19 O3 Li2 120.71(19) . . ?
C3 N1 Li4 126.83(17) . 2_666 ?
C3 N1 Li1 102.00(16) . . ?
C8 N1 C3 120.87(17) . . ?
C8 N1 Li4 111.35(16) . 2_666 ?
C8 N1 Li1 111.17(17) . . ?
Li4 N1 Li1 65.51(15) 2_666 . ?
C5 N2 Li1 117.80(17) . 2_666 ?
C5 N2 Li3 126.12(17) . . ?
C21 N2 C5 119.64(17) . . ?
C21 N2 Li1 102.94(17) . 2_666 ?
C21 N2 Li3 103.16(17) . . ?
Li3 N2 Li1 78.51(16) . 2_666 ?
N1 C3 C4 124.77(18) . . ?
N1 C3 C2 118.26(18) . . ?
N1 C3 Li1 48.00(12) . . ?
C4 C3 C2 116.66(18) . . ?
C4 C3 Li1 111.56(15) . . ?
C2 C3 Li1 104.88(15) . . ?
C4 C5 N2 120.21(18) . . ?
C4 C5 C6 118.54(19) . . ?
C6 C5 N2 120.94(18) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.74(19) . . ?
C5 C4 H4 118.6 . . ?
C3 C2 H2 119.6 . . ?
C3 C2 Li3 95.16(15) . 2_666 ?
C1 C2 C3 120.86(19) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 Li3 95.87(16) . 2_666 ?
Li3 C2 H2 78.8 2_666 . ?
N1 C8 C7 119.96(19) . . ?
C9 C8 N1 122.3(2) . . ?
C9 C8 C7 117.42(19) . . ?
N2 C21 C22 123.40(19) . . ?
N2 C21 C20 118.44(18) . . ?
N2 C21 Li1 47.29(13) . 2_666 ?
N2 C21 Li3 46.98(13) . . ?
C22 C21 C20 118.16(19) . . ?
C22 C21 Li1 85.14(15) . 2_666 ?
C22 C21 Li3 84.44(15) . . ?
C20 C21 Li1 143.94(17) . 2_666 ?
C20 C21 Li3 145.03(17) . . ?
Li3 C21 Li1 56.86(12) . 2_666 ?
O4 C23 C22 117.65(18) . . ?
O4 C23 C24 121.0(2) . . ?
O4 C23 Li1 49.24(12) . 2_666 ?
O4 C23 Li2 101.84(15) . 2_666 ?
O4 C23 Li3 40.34(12) . . ?
C22 C23 Li1 84.27(14) . 2_666 ?
C22 C23 Li2 100.09(16) . 2_666 ?
C22 C23 Li3 82.05(15) . . ?
C24 C23 C22 121.3(2) . . ?
C24 C23 Li1 134.27(18) . 2_666 ?
C24 C23 Li2 65.84(15) . 2_666 ?
C24 C23 Li3 152.01(19) . . ?
Li1 C23 Li3 56.72(12) 2_666 . ?
Li2 C23 Li1 73.12(13) 2_666 2_666 ?
Li2 C23 Li3 129.44(14) 2_666 . ?
C8 C9 H9 115.5 . . ?
C8 C9 C10 128.9(2) . . ?
C10 C9 H9 115.5 . . ?
O1 C10 C9 117.83(19) . . ?
O1 C10 C11 121.7(2) . . ?
O1 C10 Li1 39.69(12) . . ?
C9 C10 Li1 88.48(15) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 Li1 140.72(19) . . ?
C21 C22 C23 128.0(2) . . ?
C21 C22 H22 116.0 . . ?
C23 C22 H22 116.0 . . ?
C5 C6 H6 119.9 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 H6 119.9 . . ?
C2 C1 H1 119.5 . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 H1 119.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
C23 C24 Li2 83.25(16) . 2_666 ?
H24A C24 H24B 120.0 . . ?
Li2 C24 H24A 93.0 2_666 . ?
Li2 C24 H24B 93.7 2_666 . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C16 H16A 110.4 . . ?
O3 C16 H16B 110.4 . . ?
O3 C16 C17 106.7(2) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
H30A C30 H30B 109.3 . . ?
C31 C30 H30A 111.4 . . ?
C31 C30 H30B 111.4 . . ?
C29 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C29 C30 C31 101.8(2) . . ?
O5 C25 H25A 110.4 . . ?
O5 C25 H25B 110.4 . . ?
O5 C25 C26 106.44(19) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
O2 C15 H15A 110.6 . . ?
O2 C15 H15B 110.6 . . ?
O2 C15 C14 105.8(2) . . ?
H15A C15 H15B 108.7 . . ?
C14 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
C30 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C32 C31 C30 104.2(2) . . ?
C32 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
O6 C29 C30 104.60(19) . . ?
O6 C29 H29A 110.8 . . ?
O6 C29 H29B 110.8 . . ?
C30 C29 H29A 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.9 . . ?
O5 C28 H28A 110.7 . . ?
O5 C28 H28B 110.7 . . ?
O5 C28 C27 105.01(19) . . ?
H28A C28 H28B 108.8 . . ?
C27 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
O6 C32 C31 107.12(19) . . ?
O6 C32 H32A 110.3 . . ?
O6 C32 H32B 110.3 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H32A C32 H32B 108.5 . . ?
C25 C26 H26A 111.2 . . ?
C25 C26 H26B 111.2 . . ?
C25 C26 C27 102.7(2) . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 H26A 111.2 . . ?
C27 C26 H26B 111.2 . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
O2 C12 C13 106.1(2) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
C28 C27 C26 101.6(2) . . ?
C28 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.3 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
C15 C14 C13 105.0(2) . . ?
H14A C14 H14B 108.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
O3 C19 H19A 110.7 . . ?
O3 C19 H19B 110.7 . . ?
O3 C19 C18 105.2(2) . . ?
H19A C19 H19B 108.8 . . ?
C18 C19 H19A 110.7 . . ?
C18 C19 H19B 110.7 . . ?
C16 C17 H17A 111.4 . . ?
C16 C17 H17B 111.4 . . ?
C16 C17 C18 102.0(2) . . ?
H17A C17 H17B 109.2 . . ?
C18 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C19 C18 C17 102.5(2) . . ?
C19 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
C17 C18 H18A 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C12 C13 C14 104.9(2) . . ?
C12 C13 H13A 110.8 . . ?
C12 C13 H13B 110.8 . . ?
C14 C13 H13A 110.8 . . ?
C14 C13 H13B 110.8 . . ?
H13A C13 H13B 108.8 . . ?
O4 Li4 O1 93.86(16) . 2_666 ?
O4 Li4 O6 122.0(2) . . ?
O4 Li4 N1 98.15(16) . 2_666 ?
O4 Li4 Li1 58.94(14) . 2_666 ?
O4 Li4 Li2 76.35(14) . 2_666 ?
O4 Li4 Li3 28.50(10) . . ?
O1 Li4 N1 87.53(15) 2_666 2_666 ?
O1 Li4 Li1 54.53(14) 2_666 2_666 ?
O1 Li4 Li2 36.80(11) 2_666 2_666 ?
O1 Li4 Li3 100.94(15) 2_666 . ?
O6 Li4 O1 130.8(2) . 2_666 ?
O6 Li4 N1 115.82(19) . 2_666 ?
O6 Li4 Li1 172.7(2) . 2_666 ?
O6 Li4 Li2 115.59(17) . 2_666 ?
O6 Li4 Li3 126.96(17) . . ?
N1 Li4 Li1 57.59(14) 2_666 2_666 ?
N1 Li4 Li2 121.62(17) 2_666 2_666 ?
N1 Li4 Li3 71.04(12) 2_666 . ?
Li1 Li4 Li2 71.65(15) 2_666 2_666 ?
Li1 Li4 Li3 49.79(13) 2_666 . ?
Li2 Li4 Li3 98.05(14) 2_666 . ?
O4 Li1 N1 93.32(15) 2_666 . ?
O1 Li1 O4 90.79(16) . 2_666 ?
O1 Li1 N1 88.13(15) . . ?
O1 Li1 N2 148.2(2) . 2_666 ?
N2 Li1 O4 86.15(15) 2_666 2_666 ?
N2 Li1 N1 123.7(2) 2_666 . ?
O1 Li2 O2 112.1(2) . . ?
O1 Li2 O3 114.6(2) . . ?
O3 Li2 O2 104.51(19) . . ?
O4 Li3 O5 117.4(2) . . ?
O4 Li3 N2 91.39(17) . . ?
O5 Li3 N2 119.8(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b200801b_0m
_database_code_depnum_ccdc_archive 'CCDC 2159605'
loop_
_audit_author_name
_audit_author_address
'Mingqiang Xue'
;Soochow University
China
;
# Added during the CSD deposition process: Thursday 05 May 2022 07:14 AM
# end Validation Reply Form


_audit_update_record             
;
2022-05-05 deposited with the CCDC.	2022-05-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_RINTA01_mo_b200801b_0m      
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: due to the poor crystal quality 
;
_vrf_PLAT020_mo_b200801b_0m      
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.326 Report
RESPONSE: due to the poor crystal quality 
;
_publcif_datablock.id            {70fcef60-a7d2-4c1e-9d0b-b301dfad0704}
_audit_creation_date             2022-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C48 H68 Li4 N4 O8)'
_chemical_formula_sum            'C24 H34 Li2 N2 O4'
_chemical_formula_weight         428.41
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4007(11)
_cell_length_b                   13.6605(15)
_cell_length_c                   17.5771(19)
_cell_angle_alpha                99.394(3)
_cell_angle_beta                 94.887(3)
_cell_angle_gamma                93.080(3)
_cell_volume                     2449.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4541
_cell_measurement_temperature    128.01
_cell_measurement_theta_max      22.70
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.3262
_diffrn_reflns_av_unetI/netI     0.1719
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44384
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      128.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4240
_reflns_number_total             8661
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1664P)²+0.0439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2569
_refine_ls_wR_factor_ref         0.3327
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39a,H39b), C43(H43a,H43b), C37(H37a,H37b), C40(H40a,H40b), C38(H38a,
 H38b), C12(H12a,H12b), C36(H36a,H36b), C15(H15a,H15b), C42(H42a,H42b),
 C16(H16a,H16b), C13(H13a,H13b), C14(H14a,H14b), C41(H41a,H41b), C19(H19a,H19b),
  C17(H17a,H17b), C18(H18a,H18b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C1(H1), C9(H9), C4(H4), C46(H46), C28(H28), C26(H26), C33(H33),
 C6(H6), C25(H25), C30(H30), C22(H22)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C11(H11a,H11b,H11c), C48(H48a,H48b,H48c), C35(H35a,H35b,
 H35c), C31(H31a,H31b,H31c), C44(H44a,H44b,H44c), C20(H20a,H20b,H20c), C24(H24a,
 H24b,H24c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.3777(3) 1.0890(2) 0.77123(17) 0.0388(8) Uani 1 1 d . . . . .
O1 O 0.3243(3) 0.5918(2) 0.80551(17) 0.0383(8) Uani 1 1 d . . . . .
O5 O 0.2317(3) 0.4462(2) 0.67799(17) 0.0381(8) Uani 1 1 d . . . . .
O2 O 0.0215(3) 0.5687(3) 0.76427(18) 0.0479(9) Uani 1 1 d . . . . .
O3 O 0.1864(3) -0.0492(2) 0.6879(2) 0.0458(9) Uani 1 1 d . . . . .
O8 O 0.3862(3) 1.0393(2) 0.58844(18) 0.0470(9) Uani 1 1 d . . . . .
O6 O 0.5395(3) 0.4704(3) 0.7352(2) 0.0519(10) Uani 1 1 d . . . . .
N1 N 0.1910(3) 0.4479(3) 0.8757(2) 0.0338(9) Uani 1 1 d . . . . .
N4 N 0.5265(3) 0.9258(3) 0.7208(2) 0.0335(9) Uani 1 1 d . . . . .
N3 N 0.3766(4) 0.5892(3) 0.6118(2) 0.0363(9) Uani 1 1 d . . . . .
N2 N 0.0447(3) 0.1140(3) 0.7535(2) 0.0387(10) Uani 1 1 d . . . . .
O4 O 0.2104(4) -0.0055(3) 0.8737(2) 0.0815(14) Uani 1 1 d . . . . .
C29 C 0.5528(4) 0.8358(3) 0.6738(3) 0.0341(11) Uani 1 1 d . . . . .
C3 C 0.1034(4) 0.3640(3) 0.8755(2) 0.0328(11) Uani 1 1 d . . . . .
C2 C 0.0039(4) 0.3635(3) 0.9232(3) 0.0365(11) Uani 1 1 d . . . . .
H2 H -0.003959 0.419237 0.962152 0.044 Uiso 1 1 calc R . . . .
C10 C 0.3813(4) 0.6170(3) 0.8739(3) 0.0360(11) Uani 1 1 d . . . . .
C27 C 0.4708(4) 0.6692(3) 0.6137(2) 0.0336(11) Uani 1 1 d . . . . .
C5 C 0.0234(4) 0.1996(3) 0.8082(3) 0.0350(11) Uani 1 1 d . . . . .
C8 C 0.2666(4) 0.4895(3) 0.9381(3) 0.0350(11) Uani 1 1 d . . . . .
C34 C 0.1708(4) 0.4304(3) 0.6089(3) 0.0391(12) Uani 1 1 d . . . . .
C1 C -0.0837(4) 0.2818(4) 0.9139(3) 0.0391(12) Uani 1 1 d . . . . .
H1 H -0.151352 0.281651 0.946973 0.047 Uiso 1 1 calc R . . . .
C9 C 0.3522(4) 0.5735(3) 0.9374(3) 0.0360(11) Uani 1 1 d . . . . .
H9 H 0.395071 0.603926 0.986073 0.043 Uiso 1 1 calc R . . . .
C45 C 0.6057(4) 0.9658(3) 0.7813(3) 0.0360(11) Uani 1 1 d . . . . .
C4 C 0.1118(4) 0.2810(3) 0.8176(2) 0.0323(11) Uani 1 1 d . . . . .
H4 H 0.179226 0.280834 0.784356 0.039 Uiso 1 1 calc R . . . .
C47 C 0.4723(4) 1.1095(3) 0.8246(3) 0.0362(11) Uani 1 1 d . . . . .
C46 C 0.5818(4) 1.0560(3) 0.8292(3) 0.0398(12) Uani 1 1 d . . . . .
H46 H 0.648065 1.082780 0.868878 0.048 Uiso 1 1 calc R . . . .
C28 C 0.4568(4) 0.7585(3) 0.6624(2) 0.0326(11) Uani 1 1 d . . . . .
H28 H 0.380522 0.766669 0.688274 0.039 Uiso 1 1 calc R . . . .
C26 C 0.5828(4) 0.6563(4) 0.5772(3) 0.0415(12) Uani 1 1 d . . . . .
H26 H 0.594504 0.595051 0.544995 0.050 Uiso 1 1 calc R . . . .
C33 C 0.1985(4) 0.4798(4) 0.5504(3) 0.0401(12) Uani 1 1 d . . . . .
H33 H 0.147049 0.458891 0.502544 0.048 Uiso 1 1 calc R . . . .
C6 C -0.0743(4) 0.2011(3) 0.8577(3) 0.0379(12) Uani 1 1 d . . . . .
H6 H -0.135195 0.145529 0.852363 0.045 Uiso 1 1 calc R . . . .
C32 C 0.2938(4) 0.5583(3) 0.5512(3) 0.0369(12) Uani 1 1 d . . . . .
C21 C -0.0360(4) 0.0818(3) 0.6925(3) 0.0410(12) Uani 1 1 d . . . . .
C25 C 0.6784(5) 0.7342(4) 0.5883(3) 0.0432(12) Uani 1 1 d . . . . .
H25 H 0.754930 0.725829 0.562733 0.052 Uiso 1 1 calc R . . . .
C7 C 0.2704(4) 0.4481(4) 1.0130(3) 0.0462(13) Uani 1 1 d . . . . .
H7A H 0.211891 0.483218 1.047150 0.069 Uiso 1 1 calc GR . . . .
H7B H 0.358704 0.457218 1.038497 0.069 Uiso 1 1 calc GR . . . .
H7C H 0.242944 0.377056 1.001734 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.4912(4) 0.6956(3) 0.8828(3) 0.0431(12) Uani 1 1 d . . . . .
H11A H 0.562637 0.668797 0.854823 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.521002 0.715892 0.937825 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.461558 0.753372 0.861501 0.065 Uiso 1 1 calc GR . . . .
C30 C 0.6642(4) 0.8223(4) 0.6350(3) 0.0414(12) Uani 1 1 d . . . . .
H30 H 0.730186 0.874558 0.641296 0.050 Uiso 1 1 calc R . . . .
C48 C 0.4563(5) 1.1949(4) 0.8888(3) 0.0478(13) Uani 1 1 d . . . . .
H48A H 0.424943 1.251348 0.866376 0.072 Uiso 1 1 calc GR . . . .
H48B H 0.539870 1.214853 0.919062 0.072 Uiso 1 1 calc GR . . . .
H48C H 0.393795 1.173968 0.922680 0.072 Uiso 1 1 calc GR . . . .
C39 C 0.5220(5) 0.3964(4) 0.7844(3) 0.0493(14) Uani 1 1 d . . . . .
H39A H 0.448982 0.347883 0.762140 0.059 Uiso 1 1 calc R . . . .
H39B H 0.503597 0.428427 0.836722 0.059 Uiso 1 1 calc R . . . .
C23 C 0.0884(5) -0.0618(4) 0.6368(3) 0.0485(13) Uani 1 1 d . . . . .
C22 C -0.0163(5) -0.0035(4) 0.6373(3) 0.0488(14) Uani 1 1 d . . . . .
H22 H -0.082588 -0.022378 0.596017 0.059 Uiso 1 1 calc R . . . .
C35 C 0.0590(5) 0.3530(4) 0.5975(3) 0.0536(15) Uani 1 1 d . . . . .
H35A H 0.091592 0.287928 0.601717 0.080 Uiso 1 1 calc GR . . . .
H35B H 0.013021 0.350357 0.546118 0.080 Uiso 1 1 calc GR . . . .
H35C H -0.000242 0.370434 0.637298 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.2969(5) 0.6069(4) 0.4800(3) 0.0520(14) Uani 1 1 d . . . . .
H31A H 0.280757 0.677360 0.493484 0.078 Uiso 1 1 calc GR . . . .
H31B H 0.229939 0.573875 0.440073 0.078 Uiso 1 1 calc GR . . . .
H31C H 0.381943 0.600970 0.460275 0.078 Uiso 1 1 calc GR . . . .
C44 C 0.7265(5) 0.9180(4) 0.8072(3) 0.0541(15) Uani 1 1 d . . . . .
H44A H 0.717134 0.846420 0.787090 0.081 Uiso 1 1 calc GR . . . .
H44B H 0.738649 0.928685 0.863878 0.081 Uiso 1 1 calc GR . . . .
H44C H 0.801635 0.947877 0.787213 0.081 Uiso 1 1 calc GR . . . .
C20 C -0.1552(5) 0.1366(4) 0.6740(3) 0.0577(16) Uani 1 1 d . . . . .
H20A H -0.227564 0.112094 0.699616 0.086 Uiso 1 1 calc GR . . . .
H20B H -0.178019 0.125006 0.617856 0.086 Uiso 1 1 calc GR . . . .
H20C H -0.136896 0.208016 0.692612 0.086 Uiso 1 1 calc GR . . . .
C43 C 0.2984(5) 1.1146(4) 0.5752(3) 0.0554(15) Uani 1 1 d . . . . .
H43A H 0.223246 1.110528 0.605809 0.066 Uiso 1 1 calc R . . . .
H43B H 0.266576 1.106488 0.519647 0.066 Uiso 1 1 calc R . . . .
C37 C 0.7355(5) 0.3993(4) 0.7430(3) 0.0593(15) Uani 1 1 d . . . . .
H37A H 0.824096 0.412043 0.769607 0.071 Uiso 1 1 calc R . . . .
H37B H 0.739911 0.360968 0.690493 0.071 Uiso 1 1 calc R . . . .
C40 C 0.5179(5) 1.0836(4) 0.5928(4) 0.0625(16) Uani 1 1 d . . . . .
H40A H 0.566958 1.045161 0.553712 0.075 Uiso 1 1 calc R . . . .
H40B H 0.563016 1.084043 0.644821 0.075 Uiso 1 1 calc R . . . .
C38 C 0.6486(5) 0.3446(4) 0.7888(3) 0.0587(15) Uani 1 1 d . . . . .
H38A H 0.685978 0.350138 0.843170 0.070 Uiso 1 1 calc R . . . .
H38B H 0.634559 0.273338 0.765535 0.070 Uiso 1 1 calc R . . . .
C12 C -0.0053(5) 0.6283(4) 0.8363(3) 0.0656(17) Uani 1 1 d . . . . .
H12A H 0.076094 0.651332 0.869283 0.079 Uiso 1 1 calc R . . . .
H12B H -0.060811 0.589085 0.865124 0.079 Uiso 1 1 calc R . . . .
C36 C 0.6733(5) 0.4942(4) 0.7391(4) 0.0610(16) Uani 1 1 d . . . . .
H36A H 0.702159 0.544196 0.785630 0.073 Uiso 1 1 calc R . . . .
H36B H 0.695474 0.521361 0.692568 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0951(6) -0.1465(4) 0.5691(3) 0.0685(18) Uani 1 1 d . . . . .
H24A H 0.167806 -0.131738 0.539872 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.014350 -0.153556 0.535078 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.107581 -0.208659 0.589033 0.103 Uiso 1 1 calc GR . . . .
C15 C 0.0124(6) 0.6303(5) 0.7047(3) 0.0684(17) Uani 1 1 d . . . . .
H15A H -0.056779 0.601916 0.663605 0.082 Uiso 1 1 calc R . . . .
H15B H 0.095195 0.633573 0.681024 0.082 Uiso 1 1 calc R . . . .
C42 C 0.3755(6) 1.2115(4) 0.6006(3) 0.0638(16) Uani 1 1 d . . . . .
H42A H 0.376903 1.233803 0.657168 0.077 Uiso 1 1 calc R . . . .
H42B H 0.341505 1.263820 0.573127 0.077 Uiso 1 1 calc R . . . .
C16 C 0.1153(7) -0.0057(6) 0.9220(4) 0.092(2) Uani 1 1 d . . . . .
H16A H 0.030120 -0.023869 0.891901 0.111 Uiso 1 1 calc R . . . .
H16B H 0.112760 0.060962 0.953740 0.111 Uiso 1 1 calc R . . . .
C13 C -0.0740(6) 0.7156(5) 0.8147(4) 0.0750(19) Uani 1 1 d . . . . .
H13A H -0.168639 0.699759 0.805415 0.090 Uiso 1 1 calc R . . . .
H13B H -0.056124 0.774890 0.855645 0.090 Uiso 1 1 calc R . . . .
C14 C -0.0176(7) 0.7318(5) 0.7415(4) 0.079(2) Uani 1 1 d . . . . .
H14A H -0.080703 0.760388 0.707338 0.095 Uiso 1 1 calc R . . . .
H14B H 0.061785 0.777022 0.753146 0.095 Uiso 1 1 calc R . . . .
C41 C 0.5081(6) 1.1854(5) 0.5779(4) 0.081(2) Uani 1 1 d . . . . .
H41A H 0.515212 1.188525 0.522513 0.097 Uiso 1 1 calc R . . . .
H41B H 0.576633 1.231045 0.609718 0.097 Uiso 1 1 calc R . . . .
C19 C 0.2954(7) -0.0827(5) 0.8830(5) 0.092(2) Uani 1 1 d . . . . .
H19A H 0.287363 -0.133274 0.835289 0.111 Uiso 1 1 calc R . . . .
H19B H 0.386190 -0.054523 0.892555 0.111 Uiso 1 1 calc R . . . .
C17 C 0.1456(7) -0.0797(6) 0.9719(4) 0.090(2) Uani 1 1 d . . . . .
H17A H 0.073185 -0.130978 0.967344 0.107 Uiso 1 1 calc R . . . .
H17B H 0.162895 -0.047475 1.026775 0.107 Uiso 1 1 calc R . . . .
C18 C 0.2630(8) -0.1243(7) 0.9431(5) 0.128(4) Uani 1 1 d . . . . .
H18A H 0.335044 -0.112568 0.984802 0.153 Uiso 1 1 calc R . . . .
H18B H 0.245652 -0.197011 0.926697 0.153 Uiso 1 1 calc R . . . .
Li4 Li 0.3675(7) 0.9856(6) 0.6845(4) 0.0379(18) Uani 1 1 d . . . . .
Li3 Li 0.3814(7) 0.5334(6) 0.7081(4) 0.0395(19) Uani 1 1 d . . . . .
Li1 Li 0.1785(8) 0.4975(6) 0.7762(5) 0.0408(19) Uani 1 1 d . . . . .
Li2 Li 0.2038(7) 0.0495(6) 0.7778(5) 0.042(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O7 C47 1.285(5) . ?
O7 Li4 1.893(8) . ?
O7 Li2 1.878(8) 1_565 ?
O1 C10 1.280(5) . ?
O1 Li3 1.923(8) . ?
O1 Li1 1.914(8) . ?
O5 C34 1.300(5) . ?
O5 Li3 1.891(8) . ?
O5 Li1 1.893(8) . ?
O2 C12 1.447(6) . ?
O2 C15 1.446(6) . ?
O2 Li1 1.959(8) . ?
O3 C23 1.284(6) . ?
O3 Li4 1.927(8) 1_545 ?
O3 Li2 1.890(9) . ?
O8 C43 1.446(6) . ?
O8 C40 1.458(6) . ?
O8 Li4 1.968(9) . ?
O6 C39 1.448(6) . ?
O6 C36 1.406(6) . ?
O6 Li3 1.955(8) . ?
N1 C3 1.424(6) . ?
N1 C8 1.321(5) . ?
N1 Li1 1.973(9) . ?
N4 C29 1.419(5) . ?
N4 C45 1.311(5) . ?
N4 Li4 1.986(8) . ?
N3 C27 1.422(6) . ?
N3 C32 1.308(5) . ?
N3 Li3 1.966(9) . ?
N2 C5 1.428(5) . ?
N2 C21 1.304(6) . ?
N2 Li2 1.964(8) . ?
O4 C16 1.357(7) . ?
O4 C19 1.432(6) . ?
O4 Li2 1.952(9) . ?
C29 C28 1.392(6) . ?
C29 C30 1.398(6) . ?
C3 C2 1.386(6) . ?
C3 C4 1.407(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(6) . ?
C10 C9 1.393(6) . ?
C10 C11 1.507(6) . ?
C27 C28 1.393(6) . ?
C27 C26 1.383(6) . ?
C5 C4 1.384(6) . ?
C5 C6 1.391(6) . ?
C8 C9 1.417(6) . ?
C8 C7 1.513(6) . ?
C34 C33 1.362(7) . ?
C34 C35 1.506(6) . ?
C1 H1 0.9500 . ?
C1 C6 1.369(6) . ?
C9 H9 0.9500 . ?
C45 C46 1.422(6) . ?
C45 C44 1.516(6) . ?
C4 H4 0.9500 . ?
C47 C46 1.389(6) . ?
C47 C48 1.513(6) . ?
C46 H46 0.9500 . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.395(6) . ?
C33 H33 0.9500 . ?
C33 C32 1.418(7) . ?
C6 H6 0.9500 . ?
C32 C31 1.512(7) . ?
C21 C22 1.425(6) . ?
C21 C20 1.521(6) . ?
C25 H25 0.9500 . ?
C25 C30 1.364(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C30 H30 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.531(6) . ?
C23 C22 1.383(7) . ?
C23 C24 1.528(7) . ?
C22 H22 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.492(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.508(8) . ?
C37 C36 1.489(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.464(8) . ?
C40 Li4 2.782(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.507(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.493(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.513(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.472(9) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.502(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.338(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.485(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
Li4 Li2 2.552(11) 1_565 ?
Li3 Li1 2.575(12) . ?

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
C47 O7 Li4 126.0(4) . . ?
C47 O7 Li2 130.0(4) . 1_565 ?
Li2 O7 Li4 85.2(4) 1_565 . ?
C10 O1 Li3 133.3(4) . . ?
C10 O1 Li1 125.7(4) . . ?
Li1 O1 Li3 84.3(4) . . ?
C34 O5 Li3 124.3(4) . . ?
C34 O5 Li1 131.9(4) . . ?
Li3 O5 Li1 85.8(4) . . ?
C12 O2 Li1 112.1(4) . . ?
C15 O2 C12 108.1(4) . . ?
C15 O2 Li1 117.7(4) . . ?
C23 O3 Li4 133.3(4) . 1_545 ?
C23 O3 Li2 124.3(4) . . ?
Li2 O3 Li4 83.9(4) . 1_545 ?
C43 O8 C40 107.9(4) . . ?
C43 O8 Li4 114.5(4) . . ?
C40 O8 Li4 107.7(4) . . ?
C39 O6 Li3 113.9(4) . . ?
C36 O6 C39 106.6(4) . . ?
C36 O6 Li3 136.6(4) . . ?
C3 N1 Li1 112.8(3) . . ?
C8 N1 C3 122.3(4) . . ?
C8 N1 Li1 124.8(4) . . ?
C29 N4 Li4 114.5(3) . . ?
C45 N4 C29 121.0(4) . . ?
C45 N4 Li4 124.4(4) . . ?
C27 N3 Li3 113.8(4) . . ?
C32 N3 C27 122.0(4) . . ?
C32 N3 Li3 124.2(4) . . ?
C5 N2 Li2 114.7(4) . . ?
C21 N2 C5 122.1(4) . . ?
C21 N2 Li2 123.2(4) . . ?
C16 O4 C19 110.9(5) . . ?
C16 O4 Li2 126.3(4) . . ?
C19 O4 Li2 118.8(4) . . ?
C28 C29 N4 116.8(4) . . ?
C28 C29 C30 118.6(4) . . ?
C30 C29 N4 124.5(4) . . ?
C2 C3 N1 124.1(4) . . ?
C2 C3 C4 118.8(4) . . ?
C4 C3 N1 116.8(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.0 . . ?
O1 C10 C9 124.6(4) . . ?
O1 C10 C11 115.6(4) . . ?
C9 C10 C11 119.7(4) . . ?
C28 C27 N3 118.1(4) . . ?
C26 C27 N3 121.6(4) . . ?
C26 C27 C28 119.7(4) . . ?
C4 C5 N2 118.2(4) . . ?
C4 C5 C6 118.5(4) . . ?
C6 C5 N2 123.0(4) . . ?
N1 C8 C9 121.5(4) . . ?
N1 C8 C7 122.1(4) . . ?
C9 C8 C7 116.4(4) . . ?
O5 C34 C33 125.2(4) . . ?
O5 C34 C35 114.5(5) . . ?
C33 C34 C35 120.3(4) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 C2 120.8(4) . . ?
C6 C1 H1 119.6 . . ?
C10 C9 C8 127.9(4) . . ?
C10 C9 H9 116.1 . . ?
C8 C9 H9 116.1 . . ?
N4 C45 C46 122.1(4) . . ?
N4 C45 C44 122.9(4) . . ?
C46 C45 C44 114.9(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.5 . . ?
O7 C47 C46 125.0(4) . . ?
O7 C47 C48 116.0(4) . . ?
C46 C47 C48 118.9(4) . . ?
C45 C46 H46 116.4 . . ?
C47 C46 C45 127.2(4) . . ?
C47 C46 H46 116.4 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(4) . . ?
C25 C26 H26 120.4 . . ?
C34 C33 H33 115.7 . . ?
C34 C33 C32 128.6(4) . . ?
C32 C33 H33 115.7 . . ?
C5 C6 H6 119.6 . . ?
C1 C6 C5 120.8(4) . . ?
C1 C6 H6 119.6 . . ?
N3 C32 C33 121.6(4) . . ?
N3 C32 C31 120.2(4) . . ?
C33 C32 C31 118.1(4) . . ?
N2 C21 C22 122.9(4) . . ?
N2 C21 C20 121.5(4) . . ?
C22 C21 C20 115.6(4) . . ?
C26 C25 H25 119.3 . . ?
C30 C25 C26 121.4(4) . . ?
C30 C25 H25 119.3 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C30 H30 119.9 . . ?
C25 C30 C29 120.2(4) . . ?
C25 C30 H30 119.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O6 C39 H39A 110.5 . . ?
O6 C39 H39B 110.5 . . ?
O6 C39 C38 106.4(4) . . ?
H39A C39 H39B 108.6 . . ?
C38 C39 H39A 110.5 . . ?
C38 C39 H39B 110.5 . . ?
O3 C23 C22 125.6(4) . . ?
O3 C23 C24 115.1(4) . . ?
C22 C23 C24 119.3(5) . . ?
C21 C22 H22 116.3 . . ?
C23 C22 C21 127.4(5) . . ?
C23 C22 H22 116.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C43 H43A 110.7 . . ?
O8 C43 H43B 110.7 . . ?
O8 C43 C42 105.3(4) . . ?
H43A C43 H43B 108.8 . . ?
C42 C43 H43A 110.7 . . ?
C42 C43 H43B 110.7 . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
C36 C37 C38 104.0(4) . . ?
O8 C40 H40A 110.3 . . ?
O8 C40 H40B 110.3 . . ?
O8 C40 C41 107.0(4) . . ?
O8 C40 Li4 42.3(3) . . ?
H40A C40 H40B 108.6 . . ?
C41 C40 H40A 110.3 . . ?
C41 C40 H40B 110.3 . . ?
C41 C40 Li4 127.2(5) . . ?
Li4 C40 H40A 120.2 . . ?
Li4 C40 H40B 68.3 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
C37 C38 C39 104.1(4) . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 109.0 . . ?
O2 C12 H12A 110.5 . . ?
O2 C12 H12B 110.5 . . ?
O2 C12 C13 106.2(4) . . ?
H12A C12 H12B 108.7 . . ?
C13 C12 H12A 110.5 . . ?
C13 C12 H12B 110.5 . . ?
O6 C36 C37 105.8(4) . . ?
O6 C36 H36A 110.6 . . ?
O6 C36 H36B 110.6 . . ?
C37 C36 H36A 110.6 . . ?
C37 C36 H36B 110.6 . . ?
H36A C36 H36B 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C15 H15A 110.1 . . ?
O2 C15 H15B 110.1 . . ?
O2 C15 C14 108.0(5) . . ?
H15A C15 H15B 108.4 . . ?
C14 C15 H15A 110.1 . . ?
C14 C15 H15B 110.1 . . ?
C43 C42 H42A 111.4 . . ?
C43 C42 H42B 111.4 . . ?
C43 C42 C41 101.8(5) . . ?
H42A C42 H42B 109.3 . . ?
C41 C42 H42A 111.4 . . ?
C41 C42 H42B 111.4 . . ?
O4 C16 H16A 110.4 . . ?
O4 C16 H16B 110.4 . . ?
O4 C16 C17 106.7(5) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C12 C13 H13A 111.2 . . ?
C12 C13 H13B 111.2 . . ?
H13A C13 H13B 109.1 . . ?
C14 C13 C12 103.1(5) . . ?
C14 C13 H13A 111.2 . . ?
C14 C13 H13B 111.2 . . ?
C15 C14 C13 104.1(5) . . ?
C15 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 109.0 . . ?
C40 C41 C42 103.9(5) . . ?
C40 C41 H41A 111.0 . . ?
C40 C41 H41B 111.0 . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
O4 C19 H19A 110.0 . . ?
O4 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C18 C19 O4 108.4(5) . . ?
C18 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C16 C17 C18 104.9(6) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C19 C18 C17 108.8(6) . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O7 Li4 O3 94.5(4) . 1_565 ?
O7 Li4 O8 111.1(4) . . ?
O7 Li4 N4 94.5(3) . . ?
O7 Li4 C40 97.4(3) . . ?
O7 Li4 Li2 47.2(3) . 1_565 ?
O3 Li4 O8 107.6(4) 1_565 . ?
O3 Li4 N4 132.3(4) 1_565 . ?
O3 Li4 C40 136.8(4) 1_565 . ?
O3 Li4 Li2 47.4(3) 1_565 1_565 ?
O8 Li4 N4 112.4(4) . . ?
O8 Li4 C40 29.94(18) . . ?
O8 Li4 Li2 121.6(4) . 1_565 ?
N4 Li4 C40 87.9(3) . . ?
N4 Li4 Li2 121.4(4) . 1_565 ?
Li2 Li4 C40 131.1(4) 1_565 . ?
O1 Li3 O6 105.2(4) . . ?
O1 Li3 N3 127.6(4) . . ?
O1 Li3 Li1 47.7(3) . . ?
O5 Li3 O1 94.8(4) . . ?
O5 Li3 O6 115.7(4) . . ?
O5 Li3 N3 95.6(3) . . ?
O5 Li3 Li1 47.2(3) . . ?
O6 Li3 N3 115.7(4) . . ?
O6 Li3 Li1 118.6(4) . . ?
N3 Li3 Li1 123.5(4) . . ?
O1 Li1 O2 109.2(4) . . ?
O1 Li1 N1 94.1(4) . . ?
O1 Li1 Li3 48.0(3) . . ?
O5 Li1 O1 95.0(4) . . ?
O5 Li1 O2 110.4(4) . . ?
O5 Li1 N1 132.0(4) . . ?
O5 Li1 Li3 47.1(3) . . ?
O2 Li1 N1 110.6(4) . . ?
O2 Li1 Li3 122.5(4) . . ?
N1 Li1 Li3 121.4(4) . . ?
O7 Li2 O3 96.2(4) 1_545 . ?
O7 Li2 N2 130.6(4) 1_545 . ?
O7 Li2 O4 103.1(4) 1_545 . ?
O7 Li2 Li4 47.6(3) 1_545 1_545 ?
O3 Li2 N2 96.5(4) . . ?
O3 Li2 O4 113.2(4) . . ?
O3 Li2 Li4 48.7(3) . 1_545 ?
N2 Li2 Li4 127.3(4) . 1_545 ?
O4 Li2 N2 115.0(4) . . ?
O4 Li2 Li4 115.2(4) . 1_545 ?

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
O7 C47 C46 C45 -5.7(8) . . . . ?
O1 C10 C9 C8 6.7(7) . . . . ?
O5 C34 C33 C32 -1.6(8) . . . . ?
O2 C12 C13 C14 -31.1(6) . . . . ?
O2 C15 C14 C13 -20.9(7) . . . . ?
O3 C23 C22 C21 1.0(9) . . . . ?
O8 C43 C42 C41 34.8(6) . . . . ?
O8 C40 C41 C42 24.7(7) . . . . ?
O6 C39 C38 C37 3.1(6) . . . . ?
N1 C3 C2 C1 174.0(4) . . . . ?
N1 C3 C4 C5 -174.1(4) . . . . ?
N1 C8 C9 C10 -7.6(7) . . . . ?
N4 C29 C28 C27 176.4(4) . . . . ?
N4 C29 C30 C25 -177.1(4) . . . . ?
N4 C45 C46 C47 5.6(8) . . . . ?
N3 C27 C28 C29 172.6(4) . . . . ?
N3 C27 C26 C25 -172.8(4) . . . . ?
N2 C5 C4 C3 -174.0(4) . . . . ?
N2 C5 C6 C1 174.1(4) . . . . ?
N2 C21 C22 C23 -2.5(9) . . . . ?
O4 C16 C17 C18 -3.2(9) . . . . ?
O4 C19 C18 C17 4.6(11) . . . . ?
C29 N4 C45 C46 179.8(4) . . . . ?
C29 N4 C45 C44 -2.5(7) . . . . ?
C3 N1 C8 C9 -179.4(4) . . . . ?
C3 N1 C8 C7 3.1(6) . . . . ?
C3 C2 C1 C6 -0.4(7) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C2 C1 C6 C5 -0.3(7) . . . . ?
C27 N3 C32 C33 -178.7(4) . . . . ?
C27 N3 C32 C31 0.7(6) . . . . ?
C27 C26 C25 C30 0.8(7) . . . . ?
C5 N2 C21 C22 179.9(5) . . . . ?
C5 N2 C21 C20 2.9(7) . . . . ?
C8 N1 C3 C2 59.8(6) . . . . ?
C8 N1 C3 C4 -127.0(4) . . . . ?
C34 O5 Li3 O1 136.2(4) . . . . ?
C34 O5 Li3 O6 -114.4(5) . . . . ?
C34 O5 Li3 N3 7.7(5) . . . . ?
C34 O5 Li3 Li1 139.4(5) . . . . ?
C34 O5 Li1 O1 -130.6(5) . . . . ?
C34 O5 Li1 O2 -17.9(7) . . . . ?
C34 O5 Li1 N1 129.3(6) . . . . ?
C34 O5 Li1 Li3 -133.8(5) . . . . ?
C34 C33 C32 N3 4.8(8) . . . . ?
C34 C33 C32 C31 -174.6(5) . . . . ?
C45 N4 C29 C28 125.3(5) . . . . ?
C45 N4 C29 C30 -58.6(6) . . . . ?
C4 C3 C2 C1 0.8(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C47 O7 Li4 O3 140.7(4) . . . 1_565 ?
C47 O7 Li4 O8 -108.4(5) . . . . ?
C47 O7 Li4 N4 7.6(6) . . . . ?
C47 O7 Li4 C40 -80.9(5) . . . . ?
C47 O7 Li4 Li2 137.5(5) . . . 1_565 ?
C28 C29 C30 C25 -1.1(7) . . . . ?
C28 C27 C26 C25 -1.7(7) . . . . ?
C26 C27 C28 C29 1.3(6) . . . . ?
C26 C25 C30 C29 0.6(7) . . . . ?
C6 C5 C4 C3 -0.3(6) . . . . ?
C32 N3 C27 C28 110.2(5) . . . . ?
C32 N3 C27 C26 -78.6(6) . . . . ?
C21 N2 C5 C4 -117.0(5) . . . . ?
C21 N2 C5 C6 69.6(6) . . . . ?
C7 C8 C9 C10 170.1(4) . . . . ?
C11 C10 C9 C8 -170.0(4) . . . . ?
C30 C29 C28 C27 0.2(6) . . . . ?
C48 C47 C46 C45 170.4(5) . . . . ?
C39 O6 C36 C37 36.9(5) . . . . ?
C23 O3 Li2 O7 -136.4(4) . . . 1_545 ?
C23 O3 Li2 N2 -4.2(6) . . . . ?
C23 O3 Li2 O4 116.5(5) . . . . ?
C23 O3 Li2 Li4 -139.7(5) . . . 1_545 ?
C35 C34 C33 C32 176.0(5) . . . . ?
C44 C45 C46 C47 -172.3(5) . . . . ?
C20 C21 C22 C23 174.7(5) . . . . ?
C43 O8 C40 C41 -3.0(6) . . . . ?
C43 O8 C40 Li4 124.1(4) . . . . ?
C43 C42 C41 C40 -36.3(6) . . . . ?
C40 O8 C43 C42 -20.4(5) . . . . ?
C38 C37 C36 O6 -34.1(6) . . . . ?
C12 O2 C15 C14 1.5(6) . . . . ?
C12 C13 C14 C15 31.2(7) . . . . ?
C36 O6 C39 C38 -24.7(5) . . . . ?
C36 C37 C38 C39 18.0(6) . . . . ?
C24 C23 C22 C21 -176.1(5) . . . . ?
C15 O2 C12 C13 18.6(6) . . . . ?
C16 O4 C19 C18 -7.0(10) . . . . ?
C16 C17 C18 C19 -1.0(11) . . . . ?
C19 O4 C16 C17 6.1(9) . . . . ?
Li4 O7 C47 C46 -2.7(7) . . . . ?
Li4 O7 C47 C48 -178.9(4) . . . . ?
Li4 O3 C23 C22 -114.8(6) 1_545 . . . ?
Li4 O3 C23 C24 62.4(7) 1_545 . . . ?
Li4 O3 Li2 O7 3.3(3) 1_545 . . 1_545 ?
Li4 O3 Li2 N2 135.5(4) 1_545 . . . ?
Li4 O3 Li2 O4 -103.8(5) 1_545 . . . ?
Li4 O8 C43 C42 99.5(5) . . . . ?
Li4 O8 C40 C41 -127.1(5) . . . . ?
Li4 N4 C29 C28 -57.2(5) . . . . ?
Li4 N4 C29 C30 118.9(5) . . . . ?
Li4 N4 C45 C46 2.5(7) . . . . ?
Li4 N4 C45 C44 -179.8(5) . . . . ?
Li4 C40 C41 C42 -17.7(7) . . . . ?
Li3 O1 C10 C9 -115.3(6) . . . . ?
Li3 O1 C10 C11 61.5(6) . . . . ?
Li3 O5 C34 C33 -5.9(7) . . . . ?
Li3 O5 C34 C35 176.4(4) . . . . ?
Li3 O5 Li1 O1 3.2(3) . . . . ?
Li3 O5 Li1 O2 115.9(4) . . . . ?
Li3 O5 Li1 N1 -96.9(6) . . . . ?
Li3 O6 C39 C38 171.3(4) . . . . ?
Li3 O6 C36 C37 -164.6(5) . . . . ?
Li3 N3 C27 C28 -68.4(5) . . . . ?
Li3 N3 C27 C26 102.7(5) . . . . ?
Li3 N3 C32 C33 -0.1(7) . . . . ?
Li3 N3 C32 C31 179.3(4) . . . . ?
Li1 O1 C10 C9 5.3(7) . . . . ?
Li1 O1 C10 C11 -177.9(4) . . . . ?
Li1 O5 C34 C33 113.5(6) . . . . ?
Li1 O5 C34 C35 -64.3(6) . . . . ?
Li1 O5 Li3 O1 -3.2(3) . . . . ?
Li1 O5 Li3 O6 106.2(5) . . . . ?
Li1 O5 Li3 N3 -131.7(4) . . . . ?
Li1 O2 C12 C13 150.0(5) . . . . ?
Li1 O2 C15 C14 -126.7(5) . . . . ?
Li1 N1 C3 C2 -116.9(5) . . . . ?
Li1 N1 C3 C4 56.4(5) . . . . ?
Li1 N1 C8 C9 -3.1(6) . . . . ?
Li1 N1 C8 C7 179.3(4) . . . . ?
Li2 O7 C47 C46 115.6(5) 1_565 . . . ?
Li2 O7 C47 C48 -60.6(6) 1_565 . . . ?
Li2 O7 Li4 O3 3.3(3) 1_565 . . 1_565 ?
Li2 O7 Li4 O8 114.1(4) 1_565 . . . ?
Li2 O7 Li4 N4 -129.9(4) 1_565 . . . ?
Li2 O7 Li4 C40 141.6(3) 1_565 . . . ?
Li2 O3 C23 C22 3.0(8) . . . . ?
Li2 O3 C23 C24 -179.8(5) . . . . ?
Li2 N2 C5 C4 63.2(5) . . . . ?
Li2 N2 C5 C6 -110.2(5) . . . . ?
Li2 N2 C21 C22 -0.2(7) . . . . ?
Li2 N2 C21 C20 -177.3(5) . . . . ?
Li2 O4 C16 C17 163.1(6) . . . . ?
Li2 O4 C19 C18 -165.9(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 98.4 4.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
;
;
